Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5100. 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 22-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfrozen2.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity ------------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ frozen allyl opt 2 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.07025 -1.20924 0.25352 C -1.44228 0.00189 -0.30613 H -1.362 -2.12942 -0.21778 H -0.9026 -1.27555 1.31132 C -1.08138 1.20707 0.25344 H -1.80483 0.00042 -1.31922 H -1.36178 2.1291 -0.22077 H -0.89557 1.2746 1.30771 C 1.07052 -1.20906 -0.25352 C 1.44227 0.00216 0.30613 H 1.36243 -2.1292 0.21777 H 0.90291 -1.27539 -1.31132 C 1.08114 1.20727 -0.25345 H 1.80469 0.00076 1.31926 H 1.36131 2.12938 0.22074 H 0.89534 1.27474 -1.30772 Add virtual bond connecting atoms C9 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C13 and C5 Dist= 4.20D+00. The following ModRedundant input section has been read: B 5 13 D B 1 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3851 estimate D2E/DX2 ! ! R2 R(1,3) 1.0742 estimate D2E/DX2 ! ! R3 R(1,4) 1.0731 estimate D2E/DX2 ! ! R4 R(1,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(2,5) 1.3769 estimate D2E/DX2 ! ! R6 R(2,6) 1.076 estimate D2E/DX2 ! ! R7 R(5,7) 1.0741 estimate D2E/DX2 ! ! R8 R(5,8) 1.0726 estimate D2E/DX2 ! ! R9 R(5,13) 2.2211 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.3851 estimate D2E/DX2 ! ! R11 R(9,11) 1.0742 estimate D2E/DX2 ! ! R12 R(9,12) 1.073 estimate D2E/DX2 ! ! R13 R(10,13) 1.3769 estimate D2E/DX2 ! ! R14 R(10,14) 1.076 estimate D2E/DX2 ! ! R15 R(13,15) 1.0741 estimate D2E/DX2 ! ! R16 R(13,16) 1.0726 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.9205 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.6243 estimate D2E/DX2 ! ! A3 A(2,1,9) 99.6814 estimate D2E/DX2 ! ! A4 A(3,1,4) 114.9607 estimate D2E/DX2 ! ! A5 A(3,1,9) 99.3941 estimate D2E/DX2 ! ! A6 A(4,1,9) 94.3109 estimate D2E/DX2 ! ! A7 A(1,2,5) 122.0565 estimate D2E/DX2 ! ! A8 A(1,2,6) 118.0165 estimate D2E/DX2 ! ! A9 A(5,2,6) 118.1743 estimate D2E/DX2 ! ! A10 A(2,5,7) 120.2336 estimate D2E/DX2 ! ! A11 A(2,5,8) 119.9961 estimate D2E/DX2 ! ! A12 A(2,5,13) 99.3536 estimate D2E/DX2 ! ! A13 A(7,5,8) 115.1588 estimate D2E/DX2 ! ! A14 A(7,5,13) 98.8206 estimate D2E/DX2 ! ! A15 A(8,5,13) 93.1897 estimate D2E/DX2 ! ! A16 A(1,9,10) 99.6785 estimate D2E/DX2 ! ! A17 A(1,9,11) 99.3951 estimate D2E/DX2 ! ! A18 A(1,9,12) 94.3129 estimate D2E/DX2 ! ! A19 A(10,9,11) 119.9223 estimate D2E/DX2 ! ! A20 A(10,9,12) 119.6229 estimate D2E/DX2 ! ! A21 A(11,9,12) 114.9603 estimate D2E/DX2 ! ! A22 A(9,10,13) 122.0572 estimate D2E/DX2 ! ! A23 A(9,10,14) 118.0154 estimate D2E/DX2 ! ! A24 A(13,10,14) 118.1733 estimate D2E/DX2 ! ! A25 A(5,13,10) 99.3542 estimate D2E/DX2 ! ! A26 A(5,13,15) 98.8178 estimate D2E/DX2 ! ! A27 A(5,13,16) 93.1915 estimate D2E/DX2 ! ! A28 A(10,13,15) 120.2359 estimate D2E/DX2 ! ! A29 A(10,13,16) 119.9951 estimate D2E/DX2 ! ! A30 A(15,13,16) 115.1578 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.348 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -14.7126 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 28.1089 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -167.2556 estimate D2E/DX2 ! ! D5 D(9,1,2,5) -72.5364 estimate D2E/DX2 ! ! D6 D(9,1,2,6) 92.099 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 54.9848 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 177.7452 estimate D2E/DX2 ! ! D9 D(2,1,9,12) -66.0603 estimate D2E/DX2 ! ! D10 D(3,1,9,10) 177.7439 estimate D2E/DX2 ! ! D11 D(3,1,9,11) -59.4958 estimate D2E/DX2 ! ! D12 D(3,1,9,12) 56.6988 estimate D2E/DX2 ! ! D13 D(4,1,9,10) -66.0617 estimate D2E/DX2 ! ! D14 D(4,1,9,11) 56.6986 estimate D2E/DX2 ! ! D15 D(4,1,9,12) 172.8931 estimate D2E/DX2 ! ! D16 D(1,2,5,7) 178.2253 estimate D2E/DX2 ! ! D17 D(1,2,5,8) -27.007 estimate D2E/DX2 ! ! D18 D(1,2,5,13) 72.2114 estimate D2E/DX2 ! ! D19 D(6,2,5,7) 13.613 estimate D2E/DX2 ! ! D20 D(6,2,5,8) 168.3807 estimate D2E/DX2 ! ! D21 D(6,2,5,13) -92.4009 estimate D2E/DX2 ! ! D22 D(2,5,13,10) -54.9878 estimate D2E/DX2 ! ! D23 D(2,5,13,15) -177.808 estimate D2E/DX2 ! ! D24 D(2,5,13,16) 66.1191 estimate D2E/DX2 ! ! D25 D(7,5,13,10) -177.8063 estimate D2E/DX2 ! ! D26 D(7,5,13,15) 59.3735 estimate D2E/DX2 ! ! D27 D(7,5,13,16) -56.6994 estimate D2E/DX2 ! ! D28 D(8,5,13,10) 66.1196 estimate D2E/DX2 ! ! D29 D(8,5,13,15) -56.7006 estimate D2E/DX2 ! ! D30 D(8,5,13,16) -172.7735 estimate D2E/DX2 ! ! D31 D(1,9,10,13) -72.5367 estimate D2E/DX2 ! ! D32 D(1,9,10,14) 92.0928 estimate D2E/DX2 ! ! D33 D(11,9,10,13) -179.3482 estimate D2E/DX2 ! ! D34 D(11,9,10,14) -14.7187 estimate D2E/DX2 ! ! D35 D(12,9,10,13) 28.1089 estimate D2E/DX2 ! ! D36 D(12,9,10,14) -167.2616 estimate D2E/DX2 ! ! D37 D(9,10,13,5) 72.2134 estimate D2E/DX2 ! ! D38 D(9,10,13,15) 178.2251 estimate D2E/DX2 ! ! D39 D(9,10,13,16) -27.0071 estimate D2E/DX2 ! ! D40 D(14,10,13,5) -92.3928 estimate D2E/DX2 ! ! D41 D(14,10,13,15) 13.6188 estimate D2E/DX2 ! ! D42 D(14,10,13,16) 168.3866 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070254 -1.209238 0.253523 2 6 0 -1.442280 0.001894 -0.306125 3 1 0 -1.361999 -2.129424 -0.217782 4 1 0 -0.902599 -1.275547 1.311319 5 6 0 -1.081378 1.207074 0.253444 6 1 0 -1.804826 0.000416 -1.319216 7 1 0 -1.361779 2.129099 -0.220766 8 1 0 -0.895566 1.274595 1.307711 9 6 0 1.070517 -1.209060 -0.253522 10 6 0 1.442271 0.002157 0.306128 11 1 0 1.362433 -2.129201 0.217774 12 1 0 0.902910 -1.275388 -1.311321 13 6 0 1.081135 1.207270 -0.253449 14 1 0 1.804694 0.000755 1.319259 15 1 0 1.361312 2.129375 0.220744 16 1 0 0.895344 1.274738 -1.307719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385081 0.000000 3 H 1.074237 2.134658 0.000000 4 H 1.073051 2.130548 1.810609 0.000000 5 C 2.416338 1.376890 3.381275 2.704527 0.000000 6 H 2.115743 1.076009 2.438334 3.059707 2.110133 7 H 3.384440 2.130438 4.258524 3.761615 1.074072 8 H 2.703933 2.126765 3.759260 2.550154 1.072644 9 C 2.199999 2.789861 2.601054 2.519193 3.274961 10 C 2.789808 2.948811 3.561187 2.853305 2.797035 11 H 2.601072 3.561243 2.759029 2.656113 4.135724 12 H 2.519224 2.853381 2.656128 3.184039 3.542387 13 C 3.274906 2.797022 4.135662 3.542327 2.221127 14 H 3.296241 3.631076 4.114377 2.993066 3.304630 15 H 4.130366 3.558637 5.074061 4.231801 2.611215 16 H 3.531457 2.843907 4.227515 4.073808 2.519769 6 7 8 9 10 6 H 0.000000 7 H 2.436016 0.000000 8 H 3.057946 1.812119 0.000000 9 C 3.296382 4.130429 3.531497 0.000000 10 C 3.631169 3.558679 2.843897 1.385083 0.000000 11 H 4.114503 5.074127 4.227570 1.074241 2.134682 12 H 2.993254 4.231862 4.073850 1.073047 2.130533 13 C 3.304713 2.611257 2.519742 2.416353 1.376896 14 H 4.471038 4.114374 2.985667 2.115729 1.076005 15 H 4.114410 2.758651 2.646818 3.384470 2.130470 16 H 2.985791 2.646886 3.169832 2.703936 2.126757 11 12 13 14 15 11 H 0.000000 12 H 1.810605 0.000000 13 C 3.381304 2.704524 0.000000 14 H 2.438355 3.059691 2.110125 0.000000 15 H 4.258577 3.761618 1.074074 2.436051 0.000000 16 H 3.759269 2.550140 1.072639 3.057935 1.812106 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 1.070252 1.209239 0.253523 2 6 0 1.442280 -0.001892 -0.306125 3 1 0 1.361996 2.129426 -0.217782 4 1 0 0.902597 1.275548 1.311319 5 6 0 1.081379 -1.207073 0.253444 6 1 0 1.804826 -0.000414 -1.319216 7 1 0 1.361781 -2.129097 -0.220766 8 1 0 0.895567 -1.274594 1.307711 9 6 0 -1.070519 1.209059 -0.253522 10 6 0 -1.442271 -0.002159 0.306128 11 1 0 -1.362436 2.129199 0.217774 12 1 0 -0.902912 1.275387 -1.311321 13 6 0 -1.081134 -1.207271 -0.253449 14 1 0 -1.804694 -0.000757 1.319259 15 1 0 -1.361310 -2.129377 0.220744 16 1 0 -0.895343 -1.274739 -1.307719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5600077 3.6429141 2.3215526 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 227.4837044343 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 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) = -231.614783927 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0022 ********************************************************************** 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 -- -11.17106 -11.17031 -11.16931 -11.16864 -11.15308 Alpha occ. eigenvalues -- -11.15306 -1.08902 -1.03983 -0.93935 -0.87983 Alpha occ. eigenvalues -- -0.75783 -0.74718 -0.65307 -0.63722 -0.60320 Alpha occ. eigenvalues -- -0.57921 -0.52966 -0.51298 -0.50399 -0.49580 Alpha occ. eigenvalues -- -0.47946 -0.30396 -0.29875 Alpha virt. eigenvalues -- 0.15561 0.17027 0.28187 0.28800 0.31336 Alpha virt. eigenvalues -- 0.31871 0.32717 0.32976 0.37688 0.38187 Alpha virt. eigenvalues -- 0.38743 0.38757 0.41737 0.53988 0.53996 Alpha virt. eigenvalues -- 0.58285 0.58698 0.87459 0.88057 0.88592 Alpha virt. eigenvalues -- 0.93190 0.98253 0.99766 1.06099 1.07127 Alpha virt. eigenvalues -- 1.07207 1.08270 1.11516 1.13315 1.18163 Alpha virt. eigenvalues -- 1.24156 1.30049 1.30377 1.31638 1.33923 Alpha virt. eigenvalues -- 1.34765 1.38096 1.40374 1.41033 1.43296 Alpha virt. eigenvalues -- 1.46204 1.51180 1.60749 1.64614 1.65797 Alpha virt. eigenvalues -- 1.75753 1.85940 1.97075 2.23000 2.26055 Alpha virt. eigenvalues -- 2.65564 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.300878 0.434448 0.389481 0.396586 -0.105616 -0.040641 2 C 0.434448 5.271422 -0.045992 -0.051656 0.448137 0.405792 3 H 0.389481 -0.045992 0.471505 -0.023641 0.003062 -0.002124 4 H 0.396586 -0.051656 -0.023641 0.470310 0.000644 0.002184 5 C -0.105616 0.448137 0.003062 0.000644 5.301119 -0.040993 6 H -0.040641 0.405792 -0.002124 0.002184 -0.040993 0.463929 7 H 0.003031 -0.046403 -0.000058 -0.000015 0.390133 -0.002128 8 H 0.000539 -0.051816 -0.000015 0.001809 0.397643 0.002195 9 C 0.105914 -0.036019 -0.006858 -0.011748 -0.016681 0.000154 10 C -0.036025 -0.037658 0.000504 -0.003529 -0.034653 0.000026 11 H -0.006858 0.000504 -0.000028 -0.000222 0.000123 -0.000007 12 H -0.011746 -0.003527 -0.000222 0.000509 0.000317 0.000255 13 C -0.016684 -0.034655 0.000123 0.000317 0.086797 0.000104 14 H 0.000155 0.000026 -0.000007 0.000256 0.000104 0.000003 15 H 0.000116 0.000478 0.000000 -0.000005 -0.005896 -0.000007 16 H 0.000310 -0.003706 -0.000005 0.000002 -0.011128 0.000262 7 8 9 10 11 12 1 C 0.003031 0.000539 0.105914 -0.036025 -0.006858 -0.011746 2 C -0.046403 -0.051816 -0.036019 -0.037658 0.000504 -0.003527 3 H -0.000058 -0.000015 -0.006858 0.000504 -0.000028 -0.000222 4 H -0.000015 0.001809 -0.011748 -0.003529 -0.000222 0.000509 5 C 0.390133 0.397643 -0.016681 -0.034653 0.000123 0.000317 6 H -0.002128 0.002195 0.000154 0.000026 -0.000007 0.000255 7 H 0.470288 -0.023530 0.000116 0.000478 0.000000 -0.000005 8 H -0.023530 0.468569 0.000310 -0.003707 -0.000005 0.000002 9 C 0.000116 0.000310 5.300874 0.434448 0.389481 0.396583 10 C 0.000478 -0.003707 0.434448 5.271414 -0.045989 -0.051658 11 H 0.000000 -0.000005 0.389481 -0.045989 0.471501 -0.023642 12 H -0.000005 0.000002 0.396583 -0.051658 -0.023642 0.470311 13 C -0.005895 -0.011131 -0.105612 0.448145 0.003062 0.000643 14 H -0.000007 0.000262 -0.040644 0.405790 -0.002124 0.002184 15 H -0.000050 -0.000241 0.003030 -0.046398 -0.000058 -0.000015 16 H -0.000241 0.000501 0.000539 -0.051817 -0.000015 0.001809 13 14 15 16 1 C -0.016684 0.000155 0.000116 0.000310 2 C -0.034655 0.000026 0.000478 -0.003706 3 H 0.000123 -0.000007 0.000000 -0.000005 4 H 0.000317 0.000256 -0.000005 0.000002 5 C 0.086797 0.000104 -0.005896 -0.011128 6 H 0.000104 0.000003 -0.000007 0.000262 7 H -0.005895 -0.000007 -0.000050 -0.000241 8 H -0.011131 0.000262 -0.000241 0.000501 9 C -0.105612 -0.040644 0.003030 0.000539 10 C 0.448145 0.405790 -0.046398 -0.051817 11 H 0.003062 -0.002124 -0.000058 -0.000015 12 H 0.000643 0.002184 -0.000015 0.001809 13 C 5.301119 -0.040995 0.390132 0.397641 14 H -0.040995 0.463941 -0.002128 0.002196 15 H 0.390132 -0.002128 0.470285 -0.023532 16 H 0.397641 0.002196 -0.023532 0.468573 Mulliken charges: 1 1 C -0.413888 2 C -0.249374 3 H 0.214274 4 H 0.218201 5 C -0.413110 6 H 0.210996 7 H 0.214287 8 H 0.218614 9 C -0.413888 10 C -0.249370 11 H 0.214276 12 H 0.218201 13 C -0.413111 14 H 0.210991 15 H 0.214289 16 H 0.218611 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018587 2 C -0.038379 5 C 0.019792 9 C 0.018588 10 C -0.038379 13 C 0.019790 Electronic spatial extent (au): = 596.2308 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0026 Z= 0.0000 Tot= 0.0026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9488 YY= -35.6223 ZZ= -36.5971 XY= -0.0010 XZ= -1.9053 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2261 YY= 3.1005 ZZ= 2.1256 XY= -0.0010 XZ= -1.9053 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0014 YYY= -0.1856 ZZZ= 0.0002 XYY= -0.0002 XXY= 0.1965 XXZ= -0.0009 XZZ= 0.0001 YZZ= -0.0181 YYZ= 0.0000 XYZ= 0.0423 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -444.2479 YYYY= -307.7776 ZZZZ= -87.1110 XXXY= -0.0075 XXXZ= -13.6289 YYYX= -0.0025 YYYZ= -0.0013 ZZZX= -2.6016 ZZZY= -0.0004 XXYY= -116.7315 XXZZ= -79.0868 YYZZ= -68.7597 XXYZ= -0.0005 YYXZ= -4.1436 ZZXY= -0.0003 N-N= 2.274837044343D+02 E-N=-9.932360011668D+02 KE= 2.311106152534D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014425817 -0.000006732 -0.003358203 2 6 -0.000065042 0.000027398 -0.000003986 3 1 0.000005506 -0.000012029 -0.000002772 4 1 -0.000037298 -0.000004082 0.000004426 5 6 0.008660579 -0.000019470 -0.002027200 6 1 0.000027867 -0.000001259 0.000000222 7 1 -0.000029271 0.000014401 0.000012984 8 1 -0.000014085 -0.000000353 -0.000002001 9 6 -0.014426857 -0.000002364 0.003355675 10 6 0.000059769 0.000032680 0.000008753 11 1 -0.000007104 -0.000007343 0.000004467 12 1 0.000035966 -0.000005474 -0.000007716 13 6 -0.008658943 -0.000024021 0.002026612 14 1 -0.000021162 -0.000000907 0.000001525 15 1 0.000031165 0.000009569 -0.000010854 16 1 0.000013093 -0.000000016 -0.000001931 ------------------------------------------------------------------- Cartesian Forces: Max 0.014426857 RMS 0.003526666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014359037 RMS 0.001826571 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071850 RMS(Int)= 0.00014022 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069057 -1.209198 0.253234 2 6 0 -1.441652 0.001863 -0.306213 3 1 0 -1.360524 -2.129427 -0.218158 4 1 0 -0.901355 -1.275527 1.311022 5 6 0 -1.081265 1.207111 0.253523 6 1 0 -1.804243 0.000337 -1.319287 7 1 0 -1.361989 2.129095 -0.220574 8 1 0 -0.895408 1.274615 1.307784 9 6 0 1.069320 -1.209020 -0.253233 10 6 0 1.441643 0.002126 0.306216 11 1 0 1.360958 -2.129204 0.218150 12 1 0 0.901666 -1.275368 -1.311024 13 6 0 1.081022 1.207307 -0.253528 14 1 0 1.804111 0.000676 1.319331 15 1 0 1.361522 2.129371 0.220552 16 1 0 0.895186 1.274758 -1.307792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385091 0.000000 3 H 1.074237 2.134651 0.000000 4 H 1.073051 2.130515 1.810628 0.000000 5 C 2.416339 1.376882 3.381265 2.704470 0.000000 6 H 2.115726 1.076009 2.438292 3.059667 2.110150 7 H 3.384450 2.130445 4.258523 3.761572 1.074072 8 H 2.703988 2.126796 3.759299 2.550150 1.072644 9 C 2.197536 2.788194 2.598561 2.516918 3.274066 10 C 2.788140 2.947619 3.559582 2.851608 2.796396 11 H 2.598579 3.559638 2.756234 2.653524 4.134816 12 H 2.516948 2.851684 2.653539 3.182138 3.541542 13 C 3.274010 2.796382 4.134754 3.541482 2.220944 14 H 3.294761 3.630064 4.112921 2.991372 3.304062 15 H 4.129749 3.558308 5.073398 4.231202 2.611296 16 H 3.530593 2.843278 4.226582 4.073044 2.519651 6 7 8 9 10 6 H 0.000000 7 H 2.436056 0.000000 8 H 3.057984 1.812102 0.000000 9 C 3.294902 4.129812 3.530633 0.000000 10 C 3.630156 3.558351 2.843268 1.385093 0.000000 11 H 4.113047 5.073464 4.226638 1.074241 2.134674 12 H 2.991560 4.231263 4.073087 1.073047 2.130500 13 C 3.304144 2.611338 2.519624 2.416355 1.376888 14 H 4.470181 4.114081 2.985038 2.115713 1.076005 15 H 4.114117 2.759005 2.646964 3.384481 2.130476 16 H 2.985162 2.647032 3.169773 2.703991 2.126787 11 12 13 14 15 11 H 0.000000 12 H 1.810624 0.000000 13 C 3.381294 2.704466 0.000000 14 H 2.438314 3.059650 2.110142 0.000000 15 H 4.258576 3.761574 1.074074 2.436091 0.000000 16 H 3.759308 2.550136 1.072639 3.057973 1.812089 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 1.069054 1.209210 0.253234 2 6 0 1.441652 -0.001851 -0.306212 3 1 0 1.360520 2.129439 -0.218158 4 1 0 0.901352 1.275539 1.311022 5 6 0 1.081267 -1.207099 0.253523 6 1 0 1.804242 -0.000324 -1.319287 7 1 0 1.361993 -2.129083 -0.220574 8 1 0 0.895410 -1.274603 1.307784 9 6 0 -1.069322 1.209028 -0.253233 10 6 0 -1.441643 -0.002119 0.306216 11 1 0 -1.360962 2.129212 0.218151 12 1 0 -0.901668 1.275376 -1.311024 13 6 0 -1.081020 -1.207299 -0.253528 14 1 0 -1.804111 -0.000670 1.319331 15 1 0 -1.361519 -2.129364 0.220552 16 1 0 -0.895184 -1.274749 -1.307791 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5600821 3.6463040 2.3229142 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 227.5229428439 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfrozen2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 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) = -231.614855550 A.U. after 9 cycles NFock= 9 Conv=0.33D-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 0.014622169 -0.000135141 -0.003298053 2 6 -0.000194669 0.000305041 0.000001385 3 1 -0.000038113 -0.000013327 0.000017156 4 1 -0.000119433 -0.000016122 0.000022659 5 6 0.008463550 -0.000159869 -0.002069267 6 1 0.000030233 0.000006779 -0.000001339 7 1 -0.000013749 0.000014538 0.000001068 8 1 0.000000332 -0.000004053 -0.000008104 9 6 -0.014623178 -0.000130807 0.003295518 10 6 0.000189357 0.000310358 0.000003380 11 1 0.000036513 -0.000008632 -0.000015462 12 1 0.000118092 -0.000017497 -0.000025944 13 6 -0.008461886 -0.000164381 0.002068685 14 1 -0.000023534 0.000007130 0.000003085 15 1 0.000015635 0.000009704 0.000001063 16 1 -0.000001321 -0.000003721 0.000004171 ------------------------------------------------------------------- Cartesian Forces: Max 0.014623178 RMS 0.003540146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014290153 RMS 0.001812121 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071970 RMS(Int)= 0.00014014 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070141 -1.209278 0.253603 2 6 0 -1.441648 0.001925 -0.306213 3 1 0 -1.362206 -2.129421 -0.217588 4 1 0 -0.902439 -1.275567 1.311393 5 6 0 -1.080180 1.207037 0.253158 6 1 0 -1.804239 0.000495 -1.319287 7 1 0 -1.360300 2.129103 -0.221140 8 1 0 -0.894320 1.274575 1.307415 9 6 0 1.070404 -1.209100 -0.253602 10 6 0 1.441639 0.002188 0.306216 11 1 0 1.362640 -2.129198 0.217580 12 1 0 0.902750 -1.275408 -1.311395 13 6 0 1.079937 1.207233 -0.253163 14 1 0 1.804107 0.000834 1.319330 15 1 0 1.359833 2.129378 0.221118 16 1 0 0.894098 1.274718 -1.307423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385072 0.000000 3 H 1.074237 2.134666 0.000000 4 H 1.073051 2.130582 1.810590 0.000000 5 C 2.416336 1.376899 3.381286 2.704584 0.000000 6 H 2.115759 1.076009 2.438375 3.059747 2.110116 7 H 3.384429 2.130432 4.258525 3.761658 1.074072 8 H 2.703879 2.126735 3.759221 2.550158 1.072644 9 C 2.199816 2.789221 2.601131 2.519074 3.274071 10 C 2.789167 2.947611 3.560853 2.852672 2.795362 11 H 2.601149 3.560909 2.759377 2.656256 4.135106 12 H 2.519105 2.852748 2.656271 3.183979 3.541521 13 C 3.274015 2.795348 4.135044 3.541461 2.218664 14 H 3.295671 3.630057 4.114079 2.992433 3.303145 15 H 4.129462 3.557026 5.073395 4.230866 2.608717 16 H 3.530620 2.842206 4.226915 4.073045 2.517492 6 7 8 9 10 6 H 0.000000 7 H 2.435976 0.000000 8 H 3.057908 1.812136 0.000000 9 C 3.295812 4.129525 3.530660 0.000000 10 C 3.630149 3.557068 2.842195 1.385074 0.000000 11 H 4.114204 5.073461 4.226971 1.074241 2.134690 12 H 2.992621 4.230927 4.073087 1.073047 2.130567 13 C 3.303227 2.608760 2.517465 2.416352 1.376905 14 H 4.470175 4.112913 2.983968 2.115745 1.076005 15 H 4.112949 2.755852 2.644227 3.384460 2.130463 16 H 2.984092 2.644295 3.167936 2.703882 2.126726 11 12 13 14 15 11 H 0.000000 12 H 1.810586 0.000000 13 C 3.381315 2.704581 0.000000 14 H 2.438397 3.059731 2.110108 0.000000 15 H 4.258579 3.761660 1.074074 2.436012 0.000000 16 H 3.759230 2.550144 1.072639 3.057897 1.812123 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 1.070139 1.209270 0.253603 2 6 0 1.441647 -0.001932 -0.306213 3 1 0 1.362202 2.129413 -0.217588 4 1 0 0.902436 1.275559 1.311393 5 6 0 1.080182 -1.207045 0.253158 6 1 0 1.804239 -0.000501 -1.319287 7 1 0 1.360304 -2.129110 -0.221140 8 1 0 0.894322 -1.274584 1.307415 9 6 0 -1.070407 1.209088 -0.253602 10 6 0 -1.441639 -0.002201 0.306216 11 1 0 -1.362645 2.129185 0.217580 12 1 0 -0.902753 1.275396 -1.311395 13 6 0 -1.079935 -1.207245 -0.253163 14 1 0 -1.804107 -0.000847 1.319330 15 1 0 -1.359829 -2.129391 0.221118 16 1 0 -0.894096 -1.274730 -1.307423 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5600622 3.6463275 2.3229199 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 227.5228503808 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfrozen2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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) = -231.614829905 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 0.014230358 0.000131469 -0.003399556 2 6 -0.000196127 -0.000245128 0.000002852 3 1 0.000021525 -0.000011932 -0.000015299 4 1 -0.000022839 0.000000310 -0.000001449 5 6 0.008840799 0.000105324 -0.001965047 6 1 0.000030899 -0.000009130 -0.000001460 7 1 -0.000069476 0.000015647 0.000031614 8 1 -0.000095765 0.000011286 0.000015956 9 6 -0.014231426 0.000135881 0.003397031 10 6 0.000190905 -0.000239823 0.000001917 11 1 -0.000023127 -0.000007249 0.000016993 12 1 0.000021508 -0.000001082 -0.000001842 13 6 -0.008839182 0.000100741 0.001964453 14 1 -0.000024195 -0.000008778 0.000003205 15 1 0.000071383 0.000010823 -0.000029487 16 1 0.000094761 0.000011641 -0.000019882 ------------------------------------------------------------------- Cartesian Forces: Max 0.014231426 RMS 0.003513159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014200381 RMS 0.001807999 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04932 0.00789 0.01518 0.01783 0.02380 Eigenvalues --- 0.02415 0.03569 0.04682 0.06010 0.06108 Eigenvalues --- 0.06174 0.06351 0.06720 0.07152 0.07309 Eigenvalues --- 0.07928 0.07968 0.08023 0.08280 0.08340 Eigenvalues --- 0.08946 0.09367 0.11154 0.13904 0.15198 Eigenvalues --- 0.15494 0.16908 0.22053 0.36481 0.36481 Eigenvalues --- 0.36699 0.36700 0.36720 0.36720 0.36847 Eigenvalues --- 0.36848 0.36898 0.36899 0.44513 0.47781 Eigenvalues --- 0.49035 0.49354 Eigenvectors required to have negative eigenvalues: R4 R9 A16 A3 A12 1 0.62185 -0.61160 -0.11339 -0.11339 0.11118 A25 R10 R1 D34 D2 1 0.11118 -0.09132 -0.09132 0.08871 0.08870 RFO step: Lambda0=2.903425043D-04 Lambda=-7.55551740D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.642 Iteration 1 RMS(Cart)= 0.03075865 RMS(Int)= 0.00363238 Iteration 2 RMS(Cart)= 0.00502092 RMS(Int)= 0.00019523 Iteration 3 RMS(Cart)= 0.00000521 RMS(Int)= 0.00019520 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61742 0.00005 0.00000 -0.00312 -0.00311 2.61431 R2 2.03001 0.00001 0.00000 0.00054 0.00054 2.03055 R3 2.02777 0.00000 0.00000 0.00001 0.00001 2.02778 R4 4.15740 -0.01436 0.00000 -0.17481 -0.17480 3.98260 R5 2.60195 -0.00002 0.00000 0.00783 0.00782 2.60977 R6 2.03336 -0.00001 0.00000 0.00012 0.00012 2.03348 R7 2.02970 0.00001 0.00000 0.00059 0.00059 2.03029 R8 2.02700 0.00000 0.00000 0.00023 0.00023 2.02723 R9 4.19732 -0.00924 0.00000 -0.23517 -0.23518 3.96214 R10 2.61743 0.00005 0.00000 -0.00312 -0.00311 2.61431 R11 2.03002 0.00001 0.00000 0.00053 0.00053 2.03055 R12 2.02777 0.00000 0.00000 0.00002 0.00002 2.02778 R13 2.60196 -0.00003 0.00000 0.00782 0.00781 2.60977 R14 2.03335 -0.00001 0.00000 0.00013 0.00013 2.03348 R15 2.02971 0.00001 0.00000 0.00059 0.00059 2.03029 R16 2.02699 0.00000 0.00000 0.00023 0.00023 2.02723 A1 2.09301 -0.00003 0.00000 -0.00599 -0.00611 2.08690 A2 2.08784 -0.00009 0.00000 -0.00353 -0.00384 2.08400 A3 1.73977 0.00051 0.00000 0.01262 0.01283 1.75260 A4 2.00644 0.00003 0.00000 -0.00462 -0.00476 2.00168 A5 1.73475 -0.00033 0.00000 0.00797 0.00789 1.74264 A6 1.64604 -0.00002 0.00000 0.01006 0.01004 1.65607 A7 2.13029 0.00000 0.00000 -0.01429 -0.01482 2.11547 A8 2.05978 -0.00005 0.00000 0.00258 0.00252 2.06230 A9 2.06253 0.00005 0.00000 0.00303 0.00296 2.06549 A10 2.09847 0.00002 0.00000 -0.00782 -0.00819 2.09028 A11 2.09433 0.00007 0.00000 -0.00740 -0.00821 2.08611 A12 1.73405 -0.00052 0.00000 0.02388 0.02406 1.75811 A13 2.00990 -0.00004 0.00000 -0.00734 -0.00778 2.00212 A14 1.72474 0.00034 0.00000 0.00742 0.00739 1.73214 A15 1.62647 0.00007 0.00000 0.02170 0.02176 1.64822 A16 1.73972 0.00052 0.00000 0.01264 0.01286 1.75258 A17 1.73477 -0.00034 0.00000 0.00796 0.00788 1.74265 A18 1.64607 -0.00003 0.00000 0.01005 0.01003 1.65610 A19 2.09304 -0.00003 0.00000 -0.00601 -0.00612 2.08692 A20 2.08781 -0.00009 0.00000 -0.00352 -0.00383 2.08399 A21 2.00644 0.00004 0.00000 -0.00462 -0.00476 2.00168 A22 2.13030 0.00000 0.00000 -0.01431 -0.01483 2.11547 A23 2.05976 -0.00005 0.00000 0.00259 0.00253 2.06229 A24 2.06251 0.00005 0.00000 0.00304 0.00297 2.06548 A25 1.73406 -0.00052 0.00000 0.02387 0.02405 1.75811 A26 1.72470 0.00034 0.00000 0.00743 0.00741 1.73211 A27 1.62650 0.00007 0.00000 0.02170 0.02175 1.64825 A28 2.09851 0.00002 0.00000 -0.00784 -0.00821 2.09030 A29 2.09431 0.00007 0.00000 -0.00739 -0.00820 2.08611 A30 2.00988 -0.00004 0.00000 -0.00733 -0.00777 2.00211 D1 -3.13021 -0.00014 0.00000 0.01727 0.01722 -3.11300 D2 -0.25678 -0.00014 0.00000 -0.01944 -0.01941 -0.27619 D3 0.49059 0.00004 0.00000 0.05164 0.05155 0.54214 D4 -2.91916 0.00004 0.00000 0.01492 0.01493 -2.90424 D5 -1.26600 -0.00022 0.00000 0.03301 0.03291 -1.23309 D6 1.60743 -0.00022 0.00000 -0.00370 -0.00371 1.60372 D7 0.95967 -0.00004 0.00000 0.00490 0.00474 0.96440 D8 3.10224 -0.00002 0.00000 0.00487 0.00480 3.10704 D9 -1.15297 -0.00004 0.00000 0.00367 0.00356 -1.14941 D10 3.10222 -0.00001 0.00000 0.00488 0.00482 3.10703 D11 -1.03840 0.00001 0.00000 0.00485 0.00488 -1.03351 D12 0.98958 -0.00002 0.00000 0.00365 0.00364 0.99322 D13 -1.15299 -0.00004 0.00000 0.00369 0.00357 -1.14942 D14 0.98958 -0.00002 0.00000 0.00365 0.00364 0.99322 D15 3.01755 -0.00004 0.00000 0.00246 0.00240 3.01995 D16 3.11062 -0.00013 0.00000 -0.00550 -0.00553 3.10508 D17 -0.47136 0.00001 0.00000 -0.06576 -0.06556 -0.53692 D18 1.26033 -0.00021 0.00000 -0.02740 -0.02732 1.23301 D19 0.23759 -0.00012 0.00000 0.03134 0.03123 0.26882 D20 2.93880 0.00002 0.00000 -0.02892 -0.02880 2.91000 D21 -1.61270 -0.00019 0.00000 0.00944 0.00944 -1.60326 D22 -0.95972 -0.00005 0.00000 -0.00195 -0.00191 -0.96163 D23 -3.10334 -0.00002 0.00000 -0.00282 -0.00283 -3.10617 D24 1.15400 -0.00004 0.00000 -0.00069 -0.00056 1.15344 D25 -3.10331 -0.00003 0.00000 -0.00284 -0.00285 -3.10616 D26 1.03626 0.00000 0.00000 -0.00372 -0.00377 1.03249 D27 -0.98959 -0.00002 0.00000 -0.00159 -0.00150 -0.99109 D28 1.15401 -0.00005 0.00000 -0.00070 -0.00057 1.15344 D29 -0.98961 -0.00002 0.00000 -0.00157 -0.00149 -0.99110 D30 -3.01547 -0.00004 0.00000 0.00056 0.00079 -3.01468 D31 -1.26600 -0.00022 0.00000 0.03300 0.03290 -1.23310 D32 1.60732 -0.00022 0.00000 -0.00368 -0.00369 1.60364 D33 -3.13022 -0.00014 0.00000 0.01726 0.01721 -3.11301 D34 -0.25689 -0.00014 0.00000 -0.01941 -0.01938 -0.27627 D35 0.49059 0.00004 0.00000 0.05163 0.05154 0.54214 D36 -2.91927 0.00004 0.00000 0.01495 0.01496 -2.90431 D37 1.26036 -0.00021 0.00000 -0.02740 -0.02732 1.23304 D38 3.11061 -0.00013 0.00000 -0.00549 -0.00553 3.10509 D39 -0.47136 0.00001 0.00000 -0.06575 -0.06556 -0.53692 D40 -1.61256 -0.00020 0.00000 0.00940 0.00940 -1.60316 D41 0.23769 -0.00012 0.00000 0.03131 0.03119 0.26889 D42 2.93890 0.00002 0.00000 -0.02895 -0.02883 2.91007 Item Value Threshold Converged? Maximum Force 0.014359 0.000450 NO RMS Force 0.001827 0.000300 NO Maximum Displacement 0.115117 0.001800 NO RMS Displacement 0.034590 0.001200 NO Predicted change in Energy=-3.574398D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.024850 -1.204999 0.244582 2 6 0 -1.414717 0.000452 -0.311100 3 1 0 -1.324898 -2.125484 -0.221549 4 1 0 -0.866046 -1.269976 1.303832 5 6 0 -1.020460 1.203520 0.240653 6 1 0 -1.782046 -0.001755 -1.322533 7 1 0 -1.308693 2.125723 -0.229207 8 1 0 -0.856198 1.271369 1.298593 9 6 0 1.025096 -1.204809 -0.244581 10 6 0 1.414707 0.000723 0.311107 11 1 0 1.325320 -2.125238 0.221546 12 1 0 0.866329 -1.269808 -1.303835 13 6 0 1.020222 1.203710 -0.240660 14 1 0 1.781950 -0.001407 1.322571 15 1 0 1.308248 2.125982 0.229189 16 1 0 0.855971 1.271513 -1.298605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383434 0.000000 3 H 1.074522 2.129715 0.000000 4 H 1.073057 2.126742 1.808100 0.000000 5 C 2.408527 1.381030 3.374697 2.696734 0.000000 6 H 2.115890 1.076073 2.435441 3.056997 2.115716 7 H 3.376204 2.129489 4.251244 3.751921 1.074385 8 H 2.696624 2.125626 3.750882 2.541369 1.072764 9 C 2.107501 2.722089 2.524013 2.445046 3.196843 10 C 2.722064 2.897030 3.508548 2.793208 2.716933 11 H 2.524018 3.508571 2.687003 2.589382 4.072307 12 H 2.445067 2.793251 2.589401 3.130662 3.473150 13 C 3.196820 2.716932 4.072282 3.473123 2.096675 14 H 3.238645 3.589926 4.067986 2.936239 3.236650 15 H 4.066820 3.496332 5.021114 4.173122 2.504786 16 H 3.471603 2.783305 4.178016 4.024572 2.427948 6 7 8 9 10 6 H 0.000000 7 H 2.438358 0.000000 8 H 3.057506 1.807995 0.000000 9 C 3.238730 4.066848 3.471615 0.000000 10 C 3.589989 3.496351 2.783286 1.383435 0.000000 11 H 4.068056 5.021142 4.178037 1.074522 2.129724 12 H 2.936358 4.173149 4.024588 1.073057 2.126736 13 C 3.236712 2.504812 2.427927 2.408527 1.381030 14 H 4.438316 4.060145 2.929225 2.115885 1.076072 15 H 4.060176 2.656785 2.561019 3.376212 2.129500 16 H 2.929321 2.561065 3.110781 2.696616 2.125621 11 12 13 14 15 11 H 0.000000 12 H 1.808099 0.000000 13 C 3.374702 2.696722 0.000000 14 H 2.435452 3.056994 2.115710 0.000000 15 H 4.251262 3.751912 1.074386 2.438374 0.000000 16 H 3.750875 2.541347 1.072763 3.057503 1.807989 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 1.021302 1.204804 0.259144 2 6 0 1.419000 -0.000660 -0.290933 3 1 0 1.327983 2.125278 -0.202668 4 1 0 0.847439 1.269785 1.316027 5 6 0 1.016892 -1.203716 0.255153 6 1 0 1.800688 0.001535 -1.297035 7 1 0 1.311753 -2.125928 -0.210558 8 1 0 0.837586 -1.271559 1.310647 9 6 0 -1.021475 1.204679 -0.259146 10 6 0 -1.418994 -0.000841 0.290940 11 1 0 -1.328273 2.125117 0.202660 12 1 0 -0.847645 1.269672 -1.316033 13 6 0 -1.016733 -1.203841 -0.255158 14 1 0 -1.800596 0.001301 1.297074 15 1 0 -1.311447 -2.126104 0.210544 16 1 0 -0.837443 -1.271649 -1.310657 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5927111 3.8780127 2.4186688 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3340390526 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfrozen2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000000 0.006383 0.000016 Ang= 0.73 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.618259411 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006607115 -0.000495212 -0.001718526 2 6 -0.003108005 -0.002096712 -0.000679241 3 1 -0.000093321 -0.000450874 0.000160951 4 1 -0.000564581 -0.000298330 0.000275859 5 6 0.007743240 0.002543963 -0.000679658 6 1 0.000148842 0.000164106 0.000086862 7 1 -0.000897656 0.000375843 0.000322214 8 1 -0.001445051 0.000255843 0.000609627 9 6 -0.006607052 -0.000493090 0.001716902 10 6 0.003105418 -0.002095933 0.000682199 11 1 0.000092468 -0.000449858 -0.000159839 12 1 0.000564106 -0.000298744 -0.000276364 13 6 -0.007743766 0.002544174 0.000677742 14 1 -0.000144975 0.000164134 -0.000087355 15 1 0.000898735 0.000374616 -0.000321069 16 1 0.001444484 0.000256074 -0.000610304 ------------------------------------------------------------------- Cartesian Forces: Max 0.007743766 RMS 0.002350582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005017780 RMS 0.000936469 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05020 0.00814 0.01461 0.01851 0.02390 Eigenvalues --- 0.02438 0.03565 0.04622 0.06028 0.06144 Eigenvalues --- 0.06254 0.06311 0.06874 0.07186 0.07289 Eigenvalues --- 0.07856 0.07970 0.08039 0.08349 0.08474 Eigenvalues --- 0.09071 0.09381 0.11301 0.14138 0.15003 Eigenvalues --- 0.15339 0.16920 0.22065 0.36481 0.36481 Eigenvalues --- 0.36699 0.36701 0.36720 0.36722 0.36847 Eigenvalues --- 0.36849 0.36898 0.36900 0.44379 0.47665 Eigenvalues --- 0.49032 0.49441 Eigenvectors required to have negative eigenvalues: R9 R4 A12 A25 A16 1 0.63230 -0.59955 -0.11353 -0.11352 0.10943 A3 R13 R5 R10 R1 1 0.10943 -0.09036 -0.09036 0.08961 0.08961 RFO step: Lambda0=2.311353709D-07 Lambda=-2.14884757D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02391198 RMS(Int)= 0.00047854 Iteration 2 RMS(Cart)= 0.00035193 RMS(Int)= 0.00034150 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00034150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61431 0.00139 0.00000 0.00873 0.00875 2.62306 R2 2.03055 0.00034 0.00000 0.00227 0.00227 2.03282 R3 2.02778 0.00021 0.00000 0.00130 0.00130 2.02908 R4 3.98260 -0.00502 0.00000 -0.17997 -0.17993 3.80267 R5 2.60977 0.00354 0.00000 0.01448 0.01446 2.62422 R6 2.03348 -0.00013 0.00000 -0.00057 -0.00057 2.03291 R7 2.03029 0.00042 0.00000 0.00260 0.00260 2.03290 R8 2.02723 0.00040 0.00000 0.00207 0.00207 2.02930 R9 3.96214 -0.00352 0.00000 -0.15593 -0.15597 3.80617 R10 2.61431 0.00139 0.00000 0.00873 0.00875 2.62306 R11 2.03055 0.00034 0.00000 0.00227 0.00227 2.03282 R12 2.02778 0.00021 0.00000 0.00130 0.00130 2.02908 R13 2.60977 0.00354 0.00000 0.01448 0.01446 2.62423 R14 2.03348 -0.00013 0.00000 -0.00057 -0.00057 2.03291 R15 2.03029 0.00042 0.00000 0.00260 0.00260 2.03290 R16 2.02723 0.00040 0.00000 0.00207 0.00207 2.02930 A1 2.08690 0.00010 0.00000 -0.00531 -0.00566 2.08124 A2 2.08400 -0.00013 0.00000 -0.00794 -0.00877 2.07522 A3 1.75260 0.00038 0.00000 0.02487 0.02507 1.77767 A4 2.00168 -0.00020 0.00000 -0.01285 -0.01322 1.98846 A5 1.74264 -0.00009 0.00000 0.00706 0.00697 1.74961 A6 1.65607 0.00015 0.00000 0.02043 0.02046 1.67653 A7 2.11547 0.00013 0.00000 -0.01023 -0.01106 2.10441 A8 2.06230 0.00007 0.00000 0.00086 0.00074 2.06304 A9 2.06549 -0.00027 0.00000 -0.00325 -0.00334 2.06215 A10 2.09028 -0.00001 0.00000 -0.00931 -0.00995 2.08033 A11 2.08611 -0.00031 0.00000 -0.01151 -0.01267 2.07345 A12 1.75811 -0.00028 0.00000 0.01879 0.01894 1.77705 A13 2.00212 -0.00028 0.00000 -0.01380 -0.01485 1.98728 A14 1.73214 0.00056 0.00000 0.02013 0.02013 1.75226 A15 1.64822 0.00101 0.00000 0.03336 0.03348 1.68170 A16 1.75258 0.00038 0.00000 0.02489 0.02509 1.77767 A17 1.74265 -0.00009 0.00000 0.00704 0.00696 1.74961 A18 1.65610 0.00015 0.00000 0.02041 0.02044 1.67654 A19 2.08692 0.00010 0.00000 -0.00532 -0.00567 2.08125 A20 2.08399 -0.00013 0.00000 -0.00794 -0.00877 2.07522 A21 2.00168 -0.00020 0.00000 -0.01285 -0.01322 1.98846 A22 2.11547 0.00013 0.00000 -0.01023 -0.01106 2.10440 A23 2.06229 0.00007 0.00000 0.00087 0.00075 2.06304 A24 2.06548 -0.00027 0.00000 -0.00324 -0.00333 2.06215 A25 1.75811 -0.00028 0.00000 0.01879 0.01894 1.77705 A26 1.73211 0.00056 0.00000 0.02015 0.02015 1.75226 A27 1.64825 0.00101 0.00000 0.03334 0.03346 1.68171 A28 2.09030 -0.00001 0.00000 -0.00933 -0.00996 2.08034 A29 2.08611 -0.00031 0.00000 -0.01151 -0.01266 2.07344 A30 2.00211 -0.00028 0.00000 -0.01380 -0.01484 1.98727 D1 -3.11300 0.00005 0.00000 0.01514 0.01516 -3.09783 D2 -0.27619 -0.00026 0.00000 -0.03223 -0.03215 -0.30834 D3 0.54214 0.00060 0.00000 0.07505 0.07486 0.61701 D4 -2.90424 0.00029 0.00000 0.02769 0.02755 -2.87669 D5 -1.23309 0.00023 0.00000 0.03795 0.03791 -1.19517 D6 1.60372 -0.00008 0.00000 -0.00941 -0.00940 1.59432 D7 0.96440 -0.00017 0.00000 -0.00531 -0.00542 0.95899 D8 3.10704 0.00003 0.00000 -0.00058 -0.00059 3.10645 D9 -1.14941 -0.00016 0.00000 -0.00775 -0.00794 -1.15735 D10 3.10703 0.00003 0.00000 -0.00058 -0.00059 3.10645 D11 -1.03351 0.00024 0.00000 0.00415 0.00424 -1.02927 D12 0.99322 0.00005 0.00000 -0.00302 -0.00311 0.99011 D13 -1.14942 -0.00015 0.00000 -0.00775 -0.00793 -1.15735 D14 0.99322 0.00005 0.00000 -0.00302 -0.00310 0.99011 D15 3.01995 -0.00014 0.00000 -0.01019 -0.01045 3.00950 D16 3.10508 0.00042 0.00000 -0.00540 -0.00552 3.09956 D17 -0.53692 -0.00100 0.00000 -0.08638 -0.08597 -0.62289 D18 1.23301 -0.00006 0.00000 -0.03865 -0.03856 1.19445 D19 0.26882 0.00068 0.00000 0.04135 0.04108 0.30989 D20 2.91000 -0.00074 0.00000 -0.03962 -0.03937 2.87062 D21 -1.60326 0.00019 0.00000 0.00810 0.00804 -1.59522 D22 -0.96163 0.00018 0.00000 0.00382 0.00397 -0.95766 D23 -3.10617 0.00010 0.00000 0.00115 0.00126 -3.10491 D24 1.15344 0.00007 0.00000 0.00469 0.00481 1.15825 D25 -3.10616 0.00009 0.00000 0.00115 0.00125 -3.10490 D26 1.03249 0.00001 0.00000 -0.00152 -0.00145 1.03104 D27 -0.99109 -0.00002 0.00000 0.00201 0.00210 -0.98899 D28 1.15344 0.00007 0.00000 0.00469 0.00482 1.15825 D29 -0.99110 -0.00002 0.00000 0.00202 0.00211 -0.98899 D30 -3.01468 -0.00005 0.00000 0.00556 0.00566 -3.00901 D31 -1.23310 0.00023 0.00000 0.03796 0.03792 -1.19518 D32 1.60364 -0.00008 0.00000 -0.00935 -0.00934 1.59429 D33 -3.11301 0.00005 0.00000 0.01515 0.01517 -3.09783 D34 -0.27627 -0.00026 0.00000 -0.03217 -0.03209 -0.30836 D35 0.54214 0.00060 0.00000 0.07506 0.07487 0.61700 D36 -2.90431 0.00029 0.00000 0.02774 0.02760 -2.87671 D37 1.23304 -0.00007 0.00000 -0.03867 -0.03858 1.19446 D38 3.10509 0.00042 0.00000 -0.00540 -0.00553 3.09956 D39 -0.53692 -0.00100 0.00000 -0.08638 -0.08597 -0.62289 D40 -1.60316 0.00019 0.00000 0.00803 0.00797 -1.59519 D41 0.26889 0.00068 0.00000 0.04130 0.04103 0.30991 D42 2.91007 -0.00074 0.00000 -0.03967 -0.03942 2.87065 Item Value Threshold Converged? Maximum Force 0.005018 0.000450 NO RMS Force 0.000936 0.000300 NO Maximum Displacement 0.087438 0.001800 NO RMS Displacement 0.023885 0.001200 NO Predicted change in Energy=-1.184340D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978594 -1.205752 0.233345 2 6 0 -1.401391 -0.000523 -0.310150 3 1 0 -1.285459 -2.127238 -0.229123 4 1 0 -0.841729 -1.276211 1.295996 5 6 0 -0.979812 1.205897 0.233222 6 1 0 -1.771970 -0.000403 -1.320079 7 1 0 -1.289576 2.126449 -0.229267 8 1 0 -0.848818 1.276610 1.296711 9 6 0 0.978826 -1.205559 -0.233340 10 6 0 1.401385 -0.000245 0.310152 11 1 0 1.285867 -2.126986 0.229130 12 1 0 0.841980 -1.276043 -1.295992 13 6 0 0.979571 1.206090 -0.233229 14 1 0 1.771938 -0.000049 1.320090 15 1 0 1.289147 2.126709 0.229254 16 1 0 0.848568 1.276769 -1.296719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388064 0.000000 3 H 1.075723 2.131414 0.000000 4 H 1.073744 2.126102 1.801980 0.000000 5 C 2.411649 1.388680 3.378901 2.703593 0.000000 6 H 2.120244 1.075772 2.439325 3.055631 2.120240 7 H 3.378504 2.131445 4.253690 3.755675 1.075763 8 H 2.703648 2.125655 3.755664 2.552831 1.073857 9 C 2.012284 2.668979 2.444688 2.378714 3.141507 10 C 2.668978 2.870597 3.469013 2.762524 2.670355 11 H 2.444682 3.469009 2.611840 2.527585 4.030065 12 H 2.378718 2.762526 2.527595 3.090838 3.437652 13 C 3.141510 2.670358 4.030069 3.437656 2.014140 14 H 3.193769 3.567590 4.033940 2.908681 3.194952 15 H 4.030876 3.472041 4.993473 4.154328 2.448691 16 H 3.441297 2.768955 4.157054 4.012105 2.385103 6 7 8 9 10 6 H 0.000000 7 H 2.438458 0.000000 8 H 3.054597 1.801417 0.000000 9 C 3.193788 4.030874 3.441294 0.000000 10 C 3.567609 3.472041 2.768948 1.388064 0.000000 11 H 4.033952 4.993471 4.157052 1.075723 2.131417 12 H 2.908706 4.154322 4.012100 1.073743 2.126099 13 C 3.194972 2.448695 2.385099 2.411650 1.388680 14 H 4.419250 4.036753 2.915265 2.120242 1.075772 15 H 4.036766 2.619171 2.536342 3.378507 2.131449 16 H 2.915293 2.536350 3.099516 2.703645 2.125654 11 12 13 14 15 11 H 0.000000 12 H 1.801981 0.000000 13 C 3.378904 2.703587 0.000000 14 H 2.439328 3.055629 2.120240 0.000000 15 H 4.253697 3.755671 1.075764 2.438465 0.000000 16 H 3.755662 2.552821 1.073857 3.054597 1.801417 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972740 1.205620 0.257167 2 6 0 1.408543 0.000341 -0.275843 3 1 0 1.290910 2.127070 -0.197671 4 1 0 0.809979 1.276098 1.316160 5 6 0 0.973685 -1.206029 0.257074 6 1 0 1.803668 0.000177 -1.276423 7 1 0 1.294543 -2.126618 -0.197714 8 1 0 0.816757 -1.276724 1.317049 9 6 0 -0.972703 1.205650 -0.257168 10 6 0 -1.408542 0.000385 0.275845 11 1 0 -1.290837 2.127113 0.197667 12 1 0 -0.809945 1.276115 -1.316163 13 6 0 -0.973726 -1.205999 -0.257075 14 1 0 -1.803643 0.000235 1.276435 15 1 0 -1.294606 -2.126582 0.197712 16 1 0 -0.816805 -1.276696 -1.317050 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5940973 4.0602782 2.4815466 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1078743682 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfrozen2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000001 0.005039 0.000041 Ang= 0.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619267637 A.U. after 12 cycles NFock= 12 Conv=0.23D-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 0.000484354 -0.000267335 0.000693400 2 6 -0.001966504 0.000210532 -0.000854667 3 1 -0.000674151 0.000080578 0.000067397 4 1 -0.000831149 -0.000210146 0.000443066 5 6 0.000524018 0.000097227 0.000490410 6 1 0.000059810 -0.000071873 -0.000141495 7 1 -0.000495375 -0.000075153 -0.000036731 8 1 -0.000290072 0.000236112 0.000348370 9 6 -0.000484298 -0.000266890 -0.000693615 10 6 0.001965181 0.000210678 0.000855496 11 1 0.000674350 0.000081218 -0.000067431 12 1 0.000831171 -0.000210482 -0.000443364 13 6 -0.000524142 0.000096550 -0.000490388 14 1 -0.000058659 -0.000071647 0.000141343 15 1 0.000495509 -0.000075666 0.000036906 16 1 0.000289956 0.000236298 -0.000348696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001966504 RMS 0.000573411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002089615 RMS 0.000398016 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04989 0.00833 0.01448 0.01976 0.02404 Eigenvalues --- 0.02486 0.03556 0.04533 0.06020 0.06163 Eigenvalues --- 0.06222 0.06394 0.07050 0.07096 0.07282 Eigenvalues --- 0.07749 0.08007 0.08019 0.08447 0.08550 Eigenvalues --- 0.09238 0.09557 0.11501 0.14481 0.14766 Eigenvalues --- 0.15126 0.16978 0.22075 0.36481 0.36482 Eigenvalues --- 0.36699 0.36701 0.36720 0.36722 0.36847 Eigenvalues --- 0.36851 0.36898 0.36902 0.44307 0.47609 Eigenvalues --- 0.49030 0.49415 Eigenvectors required to have negative eigenvalues: R9 R4 A12 A25 A16 1 -0.64126 0.59220 0.11409 0.11408 -0.10718 A3 R13 R5 R10 R1 1 -0.10718 0.09094 0.09094 -0.08935 -0.08935 RFO step: Lambda0=2.703857951D-06 Lambda=-1.18844498D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00578920 RMS(Int)= 0.00001150 Iteration 2 RMS(Cart)= 0.00000861 RMS(Int)= 0.00000785 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62306 0.00085 0.00000 0.00184 0.00184 2.62490 R2 2.03282 0.00009 0.00000 0.00017 0.00017 2.03300 R3 2.02908 0.00035 0.00000 0.00089 0.00089 2.02998 R4 3.80267 0.00209 0.00000 0.01466 0.01466 3.81732 R5 2.62422 0.00069 0.00000 0.00047 0.00047 2.62469 R6 2.03291 0.00011 0.00000 0.00030 0.00030 2.03322 R7 2.03290 0.00009 0.00000 0.00016 0.00016 2.03306 R8 2.02930 0.00033 0.00000 0.00080 0.00080 2.03010 R9 3.80617 0.00125 0.00000 0.01990 0.01990 3.82607 R10 2.62306 0.00085 0.00000 0.00184 0.00184 2.62490 R11 2.03282 0.00009 0.00000 0.00017 0.00017 2.03300 R12 2.02908 0.00035 0.00000 0.00090 0.00090 2.02998 R13 2.62423 0.00069 0.00000 0.00047 0.00047 2.62469 R14 2.03291 0.00011 0.00000 0.00030 0.00030 2.03322 R15 2.03290 0.00009 0.00000 0.00016 0.00016 2.03306 R16 2.02930 0.00033 0.00000 0.00080 0.00080 2.03010 A1 2.08124 -0.00040 0.00000 -0.00403 -0.00405 2.07720 A2 2.07522 0.00000 0.00000 -0.00057 -0.00060 2.07463 A3 1.77767 0.00002 0.00000 0.00159 0.00159 1.77926 A4 1.98846 -0.00009 0.00000 -0.00199 -0.00203 1.98643 A5 1.74961 0.00043 0.00000 0.00418 0.00418 1.75379 A6 1.67653 0.00047 0.00000 0.00654 0.00654 1.68307 A7 2.10441 -0.00038 0.00000 -0.00156 -0.00156 2.10285 A8 2.06304 0.00012 0.00000 -0.00013 -0.00014 2.06291 A9 2.06215 0.00020 0.00000 0.00061 0.00061 2.06276 A10 2.08033 -0.00037 0.00000 -0.00323 -0.00323 2.07710 A11 2.07345 0.00011 0.00000 0.00174 0.00174 2.07518 A12 1.77705 0.00022 0.00000 0.00046 0.00046 1.77751 A13 1.98728 -0.00003 0.00000 -0.00063 -0.00063 1.98664 A14 1.75226 0.00021 0.00000 0.00250 0.00250 1.75476 A15 1.68170 0.00011 0.00000 0.00103 0.00103 1.68273 A16 1.77767 0.00002 0.00000 0.00159 0.00159 1.77925 A17 1.74961 0.00043 0.00000 0.00418 0.00419 1.75379 A18 1.67654 0.00047 0.00000 0.00654 0.00654 1.68307 A19 2.08125 -0.00040 0.00000 -0.00403 -0.00405 2.07720 A20 2.07522 0.00000 0.00000 -0.00057 -0.00059 2.07463 A21 1.98846 -0.00009 0.00000 -0.00200 -0.00203 1.98643 A22 2.10440 -0.00038 0.00000 -0.00156 -0.00156 2.10284 A23 2.06304 0.00012 0.00000 -0.00013 -0.00013 2.06291 A24 2.06215 0.00020 0.00000 0.00061 0.00061 2.06276 A25 1.77705 0.00022 0.00000 0.00046 0.00046 1.77751 A26 1.75226 0.00021 0.00000 0.00250 0.00250 1.75476 A27 1.68171 0.00011 0.00000 0.00103 0.00102 1.68273 A28 2.08034 -0.00037 0.00000 -0.00323 -0.00324 2.07710 A29 2.07344 0.00011 0.00000 0.00174 0.00174 2.07518 A30 1.98727 -0.00003 0.00000 -0.00063 -0.00063 1.98664 D1 -3.09783 -0.00029 0.00000 -0.00321 -0.00320 -3.10103 D2 -0.30834 -0.00043 0.00000 -0.00651 -0.00650 -0.31484 D3 0.61701 0.00066 0.00000 0.00987 0.00986 0.62687 D4 -2.87669 0.00052 0.00000 0.00657 0.00656 -2.87012 D5 -1.19517 0.00008 0.00000 0.00127 0.00126 -1.19391 D6 1.59432 -0.00005 0.00000 -0.00203 -0.00204 1.59229 D7 0.95899 0.00032 0.00000 0.00023 0.00024 0.95922 D8 3.10645 0.00006 0.00000 -0.00203 -0.00203 3.10442 D9 -1.15735 0.00017 0.00000 -0.00160 -0.00159 -1.15894 D10 3.10645 0.00006 0.00000 -0.00203 -0.00203 3.10442 D11 -1.02927 -0.00020 0.00000 -0.00429 -0.00430 -1.03357 D12 0.99011 -0.00009 0.00000 -0.00386 -0.00386 0.98625 D13 -1.15735 0.00017 0.00000 -0.00159 -0.00159 -1.15894 D14 0.99011 -0.00009 0.00000 -0.00386 -0.00386 0.98625 D15 3.00950 0.00002 0.00000 -0.00342 -0.00342 3.00608 D16 3.09956 0.00020 0.00000 0.00068 0.00067 3.10024 D17 -0.62289 -0.00034 0.00000 -0.00345 -0.00346 -0.62635 D18 1.19445 -0.00004 0.00000 -0.00133 -0.00133 1.19313 D19 0.30989 0.00036 0.00000 0.00412 0.00412 0.31401 D20 2.87062 -0.00019 0.00000 -0.00001 -0.00001 2.87062 D21 -1.59522 0.00011 0.00000 0.00212 0.00212 -1.59310 D22 -0.95766 -0.00031 0.00000 -0.00153 -0.00154 -0.95920 D23 -3.10491 -0.00007 0.00000 0.00088 0.00088 -3.10403 D24 1.15825 -0.00011 0.00000 0.00074 0.00074 1.15899 D25 -3.10490 -0.00007 0.00000 0.00087 0.00087 -3.10403 D26 1.03104 0.00017 0.00000 0.00329 0.00329 1.03433 D27 -0.98899 0.00014 0.00000 0.00315 0.00315 -0.98584 D28 1.15825 -0.00011 0.00000 0.00074 0.00074 1.15899 D29 -0.98899 0.00014 0.00000 0.00315 0.00315 -0.98584 D30 -3.00901 0.00010 0.00000 0.00301 0.00301 -3.00601 D31 -1.19518 0.00008 0.00000 0.00127 0.00127 -1.19391 D32 1.59429 -0.00005 0.00000 -0.00202 -0.00202 1.59228 D33 -3.09783 -0.00029 0.00000 -0.00321 -0.00320 -3.10103 D34 -0.30836 -0.00043 0.00000 -0.00649 -0.00648 -0.31484 D35 0.61700 0.00066 0.00000 0.00987 0.00986 0.62686 D36 -2.87671 0.00052 0.00000 0.00659 0.00658 -2.87013 D37 1.19446 -0.00004 0.00000 -0.00133 -0.00133 1.19313 D38 3.09956 0.00020 0.00000 0.00068 0.00068 3.10024 D39 -0.62289 -0.00034 0.00000 -0.00345 -0.00345 -0.62634 D40 -1.59519 0.00011 0.00000 0.00210 0.00210 -1.59309 D41 0.30991 0.00036 0.00000 0.00411 0.00411 0.31402 D42 2.87065 -0.00019 0.00000 -0.00003 -0.00003 2.87062 Item Value Threshold Converged? Maximum Force 0.002090 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.020217 0.001800 NO RMS Displacement 0.005790 0.001200 NO Predicted change in Energy=-5.809293D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982365 -1.205869 0.234253 2 6 0 -1.407546 -0.000273 -0.309054 3 1 0 -1.293932 -2.125610 -0.228760 4 1 0 -0.852427 -1.278128 1.298131 5 6 0 -0.984824 1.205766 0.234911 6 1 0 -1.777120 -0.000268 -1.319521 7 1 0 -1.297697 2.125110 -0.228089 8 1 0 -0.854390 1.278101 1.298788 9 6 0 0.982596 -1.205676 -0.234248 10 6 0 1.407538 0.000006 0.309056 11 1 0 1.294342 -2.125354 0.228768 12 1 0 0.852676 -1.277962 -1.298128 13 6 0 0.984580 1.205958 -0.234917 14 1 0 1.777102 0.000088 1.319527 15 1 0 1.297269 2.125366 0.228079 16 1 0 0.854135 1.278260 -1.298794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389038 0.000000 3 H 1.075815 2.129886 0.000000 4 H 1.074217 2.126997 1.801264 0.000000 5 C 2.411637 1.388928 3.377663 2.705124 0.000000 6 H 2.121161 1.075931 2.437275 3.056155 2.120969 7 H 3.377664 2.129759 4.250722 3.756280 1.075849 8 H 2.705498 2.127293 3.756574 2.556229 1.074280 9 C 2.020040 2.677942 2.455379 2.391808 3.147365 10 C 2.677940 2.882145 3.479286 2.778369 2.680065 11 H 2.455377 3.479285 2.628401 2.543609 4.036211 12 H 2.391811 2.778374 2.543615 3.106113 3.448988 13 C 3.147365 2.680067 4.036212 3.448988 2.024671 14 H 3.201064 3.576907 4.043147 2.923819 3.202857 15 H 4.036570 3.481792 4.999383 4.165330 2.460419 16 H 3.448749 2.780186 4.164793 4.023866 2.395680 6 7 8 9 10 6 H 0.000000 7 H 2.436863 0.000000 8 H 3.056337 1.801471 0.000000 9 C 3.201071 4.036571 3.448748 0.000000 10 C 3.576913 3.481793 2.780182 1.389037 0.000000 11 H 4.043151 4.999383 4.164792 1.075815 2.129886 12 H 2.923831 4.165331 4.023866 1.074217 2.126997 13 C 3.202864 2.460421 2.395676 2.411635 1.388928 14 H 4.426858 4.045396 2.925491 2.121161 1.075931 15 H 4.045400 2.634756 2.548316 3.377663 2.129759 16 H 2.925504 2.548322 3.109098 2.705494 2.127292 11 12 13 14 15 11 H 0.000000 12 H 1.801264 0.000000 13 C 3.377662 2.705120 0.000000 14 H 2.437276 3.056156 2.120969 0.000000 15 H 4.250721 3.756277 1.075849 2.436864 0.000000 16 H 3.756570 2.556223 1.074281 3.056337 1.801472 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976974 1.205753 0.256242 2 6 0 1.414124 0.000113 -0.277385 3 1 0 1.298945 2.125462 -0.199661 4 1 0 0.823199 1.278026 1.316936 5 6 0 0.979181 -1.205883 0.256955 6 1 0 1.806284 0.000071 -1.279303 7 1 0 1.302277 -2.125258 -0.198907 8 1 0 0.824895 -1.278202 1.317636 9 6 0 -0.976976 1.205752 -0.256243 10 6 0 -1.414123 0.000113 0.277387 11 1 0 -1.298945 2.125462 0.199660 12 1 0 -0.823204 1.278023 -1.316938 13 6 0 -0.979182 -1.205882 -0.256956 14 1 0 -1.806274 0.000070 1.279308 15 1 0 -1.302274 -2.125258 0.198905 16 1 0 -0.824899 -1.278199 -1.317638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930783 4.0266976 2.4694680 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7130114290 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfrozen2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000725 -0.000008 Ang= -0.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320198 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000567656 -0.000521244 0.000245074 2 6 0.000354614 0.000623071 -0.000299192 3 1 -0.000159097 -0.000107910 -0.000001780 4 1 -0.000020712 0.000000502 0.000044252 5 6 -0.000307429 -0.000061217 0.000043068 6 1 0.000040198 -0.000004861 0.000039580 7 1 0.000012439 0.000103542 -0.000034457 8 1 0.000178629 -0.000031825 -0.000070498 9 6 -0.000567570 -0.000521420 -0.000245084 10 6 -0.000354956 0.000622946 0.000299266 11 1 0.000159198 -0.000108055 0.000001813 12 1 0.000020657 0.000000464 -0.000044115 13 6 0.000307452 -0.000060972 -0.000043180 14 1 -0.000039969 -0.000004894 -0.000039883 15 1 -0.000012390 0.000103678 0.000034493 16 1 -0.000178722 -0.000031806 0.000070643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623071 RMS 0.000245821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000618516 RMS 0.000130155 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05392 0.00816 0.01390 0.01997 0.02406 Eigenvalues --- 0.02447 0.03561 0.04530 0.06034 0.06099 Eigenvalues --- 0.06231 0.06307 0.07045 0.07102 0.07330 Eigenvalues --- 0.07726 0.07999 0.08007 0.08264 0.08506 Eigenvalues --- 0.09252 0.10681 0.11522 0.14746 0.15108 Eigenvalues --- 0.15183 0.16975 0.22075 0.36481 0.36487 Eigenvalues --- 0.36699 0.36701 0.36719 0.36720 0.36843 Eigenvalues --- 0.36847 0.36898 0.36918 0.44343 0.47587 Eigenvalues --- 0.49031 0.49375 Eigenvectors required to have negative eigenvalues: R9 R4 A12 A25 A16 1 -0.64214 0.57668 0.11266 0.11265 -0.10583 A3 R10 R1 D2 D34 1 -0.10582 -0.09614 -0.09614 0.09524 0.09518 RFO step: Lambda0=1.936908073D-06 Lambda=-6.89879487D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148151 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62490 0.00062 0.00000 0.00057 0.00057 2.62548 R2 2.03300 0.00014 0.00000 0.00036 0.00036 2.03336 R3 2.02998 0.00004 0.00000 0.00010 0.00010 2.03007 R4 3.81732 -0.00040 0.00000 0.00083 0.00083 3.81815 R5 2.62469 -0.00008 0.00000 0.00064 0.00064 2.62533 R6 2.03322 -0.00005 0.00000 -0.00013 -0.00013 2.03309 R7 2.03306 0.00010 0.00000 0.00028 0.00028 2.03334 R8 2.03010 -0.00005 0.00000 -0.00008 -0.00008 2.03002 R9 3.82607 -0.00025 0.00000 -0.00790 -0.00790 3.81817 R10 2.62490 0.00062 0.00000 0.00057 0.00057 2.62548 R11 2.03300 0.00014 0.00000 0.00036 0.00036 2.03336 R12 2.02998 0.00004 0.00000 0.00010 0.00010 2.03007 R13 2.62469 -0.00008 0.00000 0.00064 0.00064 2.62533 R14 2.03322 -0.00005 0.00000 -0.00013 -0.00013 2.03309 R15 2.03306 0.00010 0.00000 0.00028 0.00028 2.03334 R16 2.03010 -0.00005 0.00000 -0.00008 -0.00008 2.03002 A1 2.07720 0.00005 0.00000 -0.00022 -0.00022 2.07698 A2 2.07463 -0.00005 0.00000 0.00024 0.00024 2.07487 A3 1.77926 -0.00013 0.00000 -0.00157 -0.00157 1.77769 A4 1.98643 -0.00002 0.00000 -0.00013 -0.00013 1.98629 A5 1.75379 0.00006 0.00000 0.00141 0.00141 1.75520 A6 1.68307 0.00013 0.00000 0.00046 0.00046 1.68353 A7 2.10285 0.00013 0.00000 0.00077 0.00077 2.10362 A8 2.06291 -0.00006 0.00000 -0.00031 -0.00031 2.06259 A9 2.06276 -0.00003 0.00000 -0.00019 -0.00019 2.06256 A10 2.07710 0.00006 0.00000 0.00004 0.00004 2.07715 A11 2.07518 0.00001 0.00000 -0.00002 -0.00002 2.07516 A12 1.77751 -0.00004 0.00000 0.00010 0.00010 1.77761 A13 1.98664 0.00001 0.00000 -0.00016 -0.00016 1.98649 A14 1.75476 -0.00002 0.00000 -0.00003 -0.00003 1.75473 A15 1.68273 -0.00009 0.00000 0.00016 0.00016 1.68289 A16 1.77925 -0.00013 0.00000 -0.00157 -0.00157 1.77769 A17 1.75379 0.00006 0.00000 0.00141 0.00141 1.75520 A18 1.68307 0.00013 0.00000 0.00046 0.00046 1.68353 A19 2.07720 0.00005 0.00000 -0.00022 -0.00022 2.07698 A20 2.07463 -0.00005 0.00000 0.00024 0.00024 2.07487 A21 1.98643 -0.00002 0.00000 -0.00013 -0.00013 1.98629 A22 2.10284 0.00013 0.00000 0.00077 0.00077 2.10362 A23 2.06291 -0.00006 0.00000 -0.00031 -0.00031 2.06259 A24 2.06276 -0.00003 0.00000 -0.00019 -0.00019 2.06256 A25 1.77751 -0.00004 0.00000 0.00010 0.00010 1.77760 A26 1.75476 -0.00001 0.00000 -0.00003 -0.00003 1.75473 A27 1.68273 -0.00009 0.00000 0.00016 0.00016 1.68289 A28 2.07710 0.00006 0.00000 0.00004 0.00004 2.07715 A29 2.07518 0.00001 0.00000 -0.00002 -0.00002 2.07516 A30 1.98664 0.00001 0.00000 -0.00016 -0.00016 1.98649 D1 -3.10103 -0.00016 0.00000 -0.00120 -0.00120 -3.10223 D2 -0.31484 -0.00005 0.00000 -0.00040 -0.00040 -0.31524 D3 0.62687 -0.00010 0.00000 -0.00095 -0.00095 0.62591 D4 -2.87012 0.00001 0.00000 -0.00016 -0.00016 -2.87028 D5 -1.19391 -0.00015 0.00000 -0.00062 -0.00062 -1.19452 D6 1.59229 -0.00004 0.00000 0.00018 0.00018 1.59247 D7 0.95922 -0.00009 0.00000 -0.00049 -0.00049 0.95873 D8 3.10442 -0.00006 0.00000 -0.00077 -0.00077 3.10365 D9 -1.15894 -0.00004 0.00000 -0.00048 -0.00048 -1.15942 D10 3.10442 -0.00006 0.00000 -0.00077 -0.00077 3.10365 D11 -1.03357 -0.00003 0.00000 -0.00104 -0.00104 -1.03461 D12 0.98625 -0.00001 0.00000 -0.00076 -0.00076 0.98550 D13 -1.15894 -0.00004 0.00000 -0.00048 -0.00048 -1.15942 D14 0.98625 -0.00001 0.00000 -0.00076 -0.00076 0.98550 D15 3.00608 0.00001 0.00000 -0.00047 -0.00047 3.00561 D16 3.10024 0.00003 0.00000 0.00162 0.00162 3.10186 D17 -0.62635 0.00018 0.00000 0.00133 0.00133 -0.62502 D18 1.19313 0.00005 0.00000 0.00157 0.00157 1.19470 D19 0.31401 -0.00007 0.00000 0.00084 0.00084 0.31486 D20 2.87062 0.00008 0.00000 0.00055 0.00055 2.87117 D21 -1.59310 -0.00005 0.00000 0.00080 0.00080 -1.59230 D22 -0.95920 0.00006 0.00000 0.00002 0.00002 -0.95918 D23 -3.10403 0.00002 0.00000 -0.00005 -0.00005 -3.10408 D24 1.15899 0.00003 0.00000 0.00007 0.00007 1.15906 D25 -3.10403 0.00002 0.00000 -0.00005 -0.00005 -3.10408 D26 1.03433 -0.00003 0.00000 -0.00012 -0.00012 1.03420 D27 -0.98584 -0.00001 0.00000 0.00000 0.00000 -0.98584 D28 1.15899 0.00003 0.00000 0.00007 0.00007 1.15906 D29 -0.98584 -0.00001 0.00000 0.00000 0.00000 -0.98584 D30 -3.00601 0.00001 0.00000 0.00013 0.00013 -3.00588 D31 -1.19391 -0.00015 0.00000 -0.00061 -0.00061 -1.19452 D32 1.59228 -0.00004 0.00000 0.00019 0.00019 1.59247 D33 -3.10103 -0.00016 0.00000 -0.00120 -0.00120 -3.10223 D34 -0.31484 -0.00005 0.00000 -0.00039 -0.00039 -0.31524 D35 0.62686 -0.00010 0.00000 -0.00095 -0.00095 0.62591 D36 -2.87013 0.00001 0.00000 -0.00015 -0.00015 -2.87028 D37 1.19313 0.00005 0.00000 0.00157 0.00157 1.19470 D38 3.10024 0.00003 0.00000 0.00162 0.00162 3.10186 D39 -0.62634 0.00018 0.00000 0.00133 0.00133 -0.62502 D40 -1.59309 -0.00005 0.00000 0.00079 0.00079 -1.59229 D41 0.31402 -0.00007 0.00000 0.00084 0.00084 0.31486 D42 2.87062 0.00008 0.00000 0.00055 0.00055 2.87117 Item Value Threshold Converged? Maximum Force 0.000619 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.004346 0.001800 NO RMS Displacement 0.001481 0.001200 NO Predicted change in Energy=-2.481725D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982514 -1.206532 0.234576 2 6 0 -1.405842 -0.000118 -0.309141 3 1 0 -1.295790 -2.125924 -0.228419 4 1 0 -0.852771 -1.279041 1.298514 5 6 0 -0.982712 1.206193 0.234760 6 1 0 -1.775047 -0.000040 -1.319672 7 1 0 -1.295742 2.125700 -0.228151 8 1 0 -0.852093 1.278591 1.298568 9 6 0 0.982744 -1.206339 -0.234571 10 6 0 1.405834 0.000160 0.309142 11 1 0 1.296200 -2.125668 0.228428 12 1 0 0.853018 -1.278877 -1.298509 13 6 0 0.982467 1.206386 -0.234765 14 1 0 1.775036 0.000315 1.319675 15 1 0 1.295314 2.125956 0.228142 16 1 0 0.851835 1.278752 -1.298573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389342 0.000000 3 H 1.076006 2.130183 0.000000 4 H 1.074269 2.127460 1.801389 0.000000 5 C 2.412726 1.389264 3.378692 2.706445 0.000000 6 H 2.121184 1.075865 2.437192 3.056360 2.121098 7 H 3.378757 2.130207 4.251624 3.757551 1.075996 8 H 2.706460 2.127549 3.757563 2.557632 1.074239 9 C 2.020479 2.676915 2.457110 2.392645 3.146999 10 C 2.676914 2.878853 3.479652 2.777860 2.676789 11 H 2.457109 3.479651 2.631942 2.545572 4.036679 12 H 2.392647 2.777862 2.545575 3.107128 3.449115 13 C 3.146999 2.676790 4.036680 3.449114 2.020490 14 H 3.199687 3.573657 4.043199 2.922767 3.199430 15 H 4.036585 3.479240 5.000075 4.165810 2.456708 16 H 3.448481 2.776975 4.165254 4.024034 2.392058 6 7 8 9 10 6 H 0.000000 7 H 2.437195 0.000000 8 H 3.056456 1.801468 0.000000 9 C 3.199690 4.036586 3.448481 0.000000 10 C 3.573659 3.479240 2.776974 1.389342 0.000000 11 H 4.043200 5.000075 4.165254 1.076005 2.130183 12 H 2.922772 4.165810 4.024035 1.074269 2.127460 13 C 3.199433 2.456709 2.392057 2.412725 1.389264 14 H 4.423713 4.042611 2.921685 2.121184 1.075865 15 H 4.042612 2.630927 2.544641 3.378757 2.130208 16 H 2.921689 2.544644 3.106206 2.706459 2.127548 11 12 13 14 15 11 H 0.000000 12 H 1.801389 0.000000 13 C 3.378692 2.706444 0.000000 14 H 2.437192 3.056360 2.121098 0.000000 15 H 4.251624 3.757550 1.075996 2.437196 0.000000 16 H 3.757562 2.557629 1.074239 3.056456 1.801468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977113 1.206398 0.256581 2 6 0 1.412426 -0.000058 -0.277492 3 1 0 1.300798 2.125758 -0.199262 4 1 0 0.823517 1.278922 1.317337 5 6 0 0.977070 -1.206327 0.256770 6 1 0 1.804232 -0.000175 -1.279477 7 1 0 1.300326 -2.125865 -0.198995 8 1 0 0.822587 -1.278710 1.317376 9 6 0 -0.977114 1.206398 -0.256582 10 6 0 -1.412426 -0.000059 0.277493 11 1 0 -1.300798 2.125758 0.199261 12 1 0 -0.823520 1.278920 -1.317338 13 6 0 -0.977069 -1.206328 -0.256770 14 1 0 -1.804228 -0.000176 1.279479 15 1 0 -1.300324 -2.125866 0.198995 16 1 0 -0.822588 -1.278709 -1.317376 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896263 4.0339378 2.4713011 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7499505605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfrozen2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322249 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043229 0.000031167 0.000013281 2 6 -0.000015602 0.000029993 -0.000038133 3 1 -0.000012760 0.000014703 -0.000003612 4 1 0.000038084 0.000025377 -0.000016441 5 6 -0.000002893 -0.000055543 0.000005182 6 1 0.000007250 -0.000000215 0.000000121 7 1 -0.000039991 -0.000015784 0.000008623 8 1 -0.000019295 -0.000029697 0.000001728 9 6 -0.000043272 0.000031184 -0.000013277 10 6 0.000015602 0.000030015 0.000038133 11 1 0.000012826 0.000014732 0.000003614 12 1 -0.000038164 0.000025327 0.000016444 13 6 0.000002889 -0.000055595 -0.000005185 14 1 -0.000007188 -0.000000213 -0.000000144 15 1 0.000040047 -0.000015802 -0.000008616 16 1 0.000019238 -0.000029648 -0.000001717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055595 RMS 0.000024775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081921 RMS 0.000024161 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04974 0.00781 0.01496 0.01941 0.02405 Eigenvalues --- 0.02439 0.03560 0.04532 0.05562 0.06037 Eigenvalues --- 0.06197 0.06234 0.07048 0.07150 0.07351 Eigenvalues --- 0.07747 0.07990 0.08004 0.08333 0.08795 Eigenvalues --- 0.09249 0.10626 0.11519 0.14752 0.15111 Eigenvalues --- 0.15682 0.16977 0.22075 0.36481 0.36486 Eigenvalues --- 0.36699 0.36708 0.36720 0.36730 0.36847 Eigenvalues --- 0.36853 0.36898 0.36918 0.44332 0.47767 Eigenvalues --- 0.49031 0.49578 Eigenvectors required to have negative eigenvalues: R9 R4 A25 A12 A3 1 -0.63245 0.56245 0.11415 0.11414 -0.10134 A16 R10 R1 D2 D34 1 -0.10133 -0.10068 -0.10068 0.09559 0.09551 RFO step: Lambda0=6.155147513D-08 Lambda=-4.67904097D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038413 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62548 -0.00005 0.00000 -0.00016 -0.00016 2.62532 R2 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R3 2.03007 -0.00001 0.00000 -0.00004 -0.00004 2.03004 R4 3.81815 -0.00006 0.00000 -0.00015 -0.00015 3.81801 R5 2.62533 -0.00008 0.00000 -0.00011 -0.00011 2.62522 R6 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 R7 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R8 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R9 3.81817 0.00006 0.00000 -0.00061 -0.00061 3.81756 R10 2.62548 -0.00005 0.00000 -0.00016 -0.00016 2.62532 R11 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R12 2.03007 -0.00001 0.00000 -0.00004 -0.00004 2.03004 R13 2.62533 -0.00008 0.00000 -0.00011 -0.00011 2.62522 R14 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 R15 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R16 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 2.07698 -0.00003 0.00000 -0.00008 -0.00008 2.07690 A2 2.07487 0.00001 0.00000 0.00000 0.00000 2.07487 A3 1.77769 0.00002 0.00000 -0.00001 -0.00001 1.77767 A4 1.98629 0.00002 0.00000 0.00020 0.00020 1.98650 A5 1.75520 0.00000 0.00000 0.00013 0.00013 1.75533 A6 1.68353 -0.00003 0.00000 -0.00035 -0.00035 1.68319 A7 2.10362 -0.00004 0.00000 -0.00051 -0.00051 2.10311 A8 2.06259 0.00001 0.00000 0.00024 0.00024 2.06283 A9 2.06256 0.00002 0.00000 0.00026 0.00026 2.06283 A10 2.07715 -0.00003 0.00000 -0.00014 -0.00014 2.07701 A11 2.07516 0.00000 0.00000 -0.00033 -0.00033 2.07483 A12 1.77761 0.00000 0.00000 0.00009 0.00009 1.77769 A13 1.98649 0.00001 0.00000 0.00003 0.00003 1.98652 A14 1.75473 0.00004 0.00000 0.00043 0.00043 1.75516 A15 1.68289 0.00000 0.00000 0.00029 0.00029 1.68317 A16 1.77769 0.00002 0.00000 -0.00001 -0.00001 1.77767 A17 1.75520 0.00000 0.00000 0.00013 0.00013 1.75533 A18 1.68353 -0.00003 0.00000 -0.00035 -0.00035 1.68319 A19 2.07698 -0.00003 0.00000 -0.00008 -0.00008 2.07690 A20 2.07487 0.00001 0.00000 0.00000 0.00000 2.07487 A21 1.98629 0.00002 0.00000 0.00020 0.00020 1.98650 A22 2.10362 -0.00004 0.00000 -0.00051 -0.00051 2.10311 A23 2.06259 0.00001 0.00000 0.00024 0.00024 2.06283 A24 2.06256 0.00002 0.00000 0.00026 0.00026 2.06283 A25 1.77760 0.00000 0.00000 0.00009 0.00009 1.77769 A26 1.75473 0.00004 0.00000 0.00043 0.00043 1.75516 A27 1.68289 0.00000 0.00000 0.00029 0.00029 1.68317 A28 2.07715 -0.00003 0.00000 -0.00014 -0.00014 2.07701 A29 2.07516 0.00000 0.00000 -0.00033 -0.00033 2.07483 A30 1.98649 0.00001 0.00000 0.00003 0.00003 1.98652 D1 -3.10223 -0.00001 0.00000 -0.00027 -0.00027 -3.10250 D2 -0.31524 -0.00001 0.00000 -0.00022 -0.00022 -0.31546 D3 0.62591 -0.00002 0.00000 -0.00057 -0.00057 0.62534 D4 -2.87028 -0.00002 0.00000 -0.00052 -0.00052 -2.87080 D5 -1.19452 0.00000 0.00000 -0.00015 -0.00015 -1.19467 D6 1.59247 0.00000 0.00000 -0.00010 -0.00010 1.59237 D7 0.95873 0.00003 0.00000 0.00056 0.00056 0.95929 D8 3.10365 0.00001 0.00000 0.00052 0.00052 3.10417 D9 -1.15942 0.00002 0.00000 0.00067 0.00067 -1.15875 D10 3.10365 0.00001 0.00000 0.00052 0.00052 3.10417 D11 -1.03461 -0.00001 0.00000 0.00048 0.00048 -1.03413 D12 0.98550 0.00000 0.00000 0.00063 0.00063 0.98613 D13 -1.15942 0.00002 0.00000 0.00067 0.00067 -1.15875 D14 0.98550 0.00000 0.00000 0.00063 0.00063 0.98613 D15 3.00561 0.00001 0.00000 0.00078 0.00078 3.00639 D16 3.10186 0.00002 0.00000 0.00069 0.00069 3.10254 D17 -0.62502 -0.00002 0.00000 -0.00011 -0.00011 -0.62513 D18 1.19470 -0.00001 0.00000 0.00017 0.00017 1.19487 D19 0.31486 0.00002 0.00000 0.00065 0.00065 0.31550 D20 2.87117 -0.00002 0.00000 -0.00015 -0.00015 2.87102 D21 -1.59230 -0.00001 0.00000 0.00013 0.00013 -1.59217 D22 -0.95918 -0.00003 0.00000 -0.00050 -0.00050 -0.95968 D23 -3.10408 -0.00001 0.00000 -0.00054 -0.00054 -3.10462 D24 1.15906 -0.00003 0.00000 -0.00074 -0.00074 1.15832 D25 -3.10408 -0.00001 0.00000 -0.00054 -0.00054 -3.10462 D26 1.03420 0.00001 0.00000 -0.00058 -0.00058 1.03362 D27 -0.98584 -0.00001 0.00000 -0.00078 -0.00078 -0.98661 D28 1.15906 -0.00003 0.00000 -0.00074 -0.00074 1.15832 D29 -0.98584 -0.00001 0.00000 -0.00078 -0.00078 -0.98661 D30 -3.00588 -0.00003 0.00000 -0.00098 -0.00098 -3.00685 D31 -1.19452 0.00000 0.00000 -0.00015 -0.00015 -1.19467 D32 1.59247 0.00000 0.00000 -0.00010 -0.00010 1.59237 D33 -3.10223 -0.00001 0.00000 -0.00027 -0.00027 -3.10250 D34 -0.31524 -0.00001 0.00000 -0.00022 -0.00022 -0.31546 D35 0.62591 -0.00002 0.00000 -0.00057 -0.00057 0.62534 D36 -2.87028 -0.00002 0.00000 -0.00052 -0.00052 -2.87080 D37 1.19470 -0.00001 0.00000 0.00017 0.00017 1.19487 D38 3.10186 0.00002 0.00000 0.00069 0.00069 3.10254 D39 -0.62502 -0.00002 0.00000 -0.00011 -0.00011 -0.62513 D40 -1.59229 -0.00001 0.00000 0.00012 0.00012 -1.59217 D41 0.31486 0.00002 0.00000 0.00065 0.00065 0.31550 D42 2.87117 -0.00002 0.00000 -0.00015 -0.00015 2.87102 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001397 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-2.031608D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0743 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0205 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.3893 -DE/DX = -0.0001 ! ! R6 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R7 R(5,7) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(5,13) 2.0205 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.3893 -DE/DX = -0.0001 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0743 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3893 -DE/DX = -0.0001 ! ! R14 R(10,14) 1.0759 -DE/DX = 0.0 ! ! R15 R(13,15) 1.076 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0021 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8811 -DE/DX = 0.0 ! ! A3 A(2,1,9) 101.8539 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8062 -DE/DX = 0.0 ! ! A5 A(3,1,9) 100.5655 -DE/DX = 0.0 ! ! A6 A(4,1,9) 96.4593 -DE/DX = 0.0 ! ! A7 A(1,2,5) 120.5285 -DE/DX = 0.0 ! ! A8 A(1,2,6) 118.1778 -DE/DX = 0.0 ! ! A9 A(5,2,6) 118.1763 -DE/DX = 0.0 ! ! A10 A(2,5,7) 119.0117 -DE/DX = 0.0 ! ! A11 A(2,5,8) 118.8982 -DE/DX = 0.0 ! ! A12 A(2,5,13) 101.8493 -DE/DX = 0.0 ! ! A13 A(7,5,8) 113.8172 -DE/DX = 0.0 ! ! A14 A(7,5,13) 100.5388 -DE/DX = 0.0 ! ! A15 A(8,5,13) 96.4223 -DE/DX = 0.0 ! ! A16 A(1,9,10) 101.8539 -DE/DX = 0.0 ! ! A17 A(1,9,11) 100.5654 -DE/DX = 0.0 ! ! A18 A(1,9,12) 96.4594 -DE/DX = 0.0 ! ! A19 A(10,9,11) 119.0022 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8811 -DE/DX = 0.0 ! ! A21 A(11,9,12) 113.8062 -DE/DX = 0.0 ! ! A22 A(9,10,13) 120.5285 -DE/DX = 0.0 ! ! A23 A(9,10,14) 118.1778 -DE/DX = 0.0 ! ! A24 A(13,10,14) 118.1763 -DE/DX = 0.0 ! ! A25 A(5,13,10) 101.8492 -DE/DX = 0.0 ! ! A26 A(5,13,15) 100.5387 -DE/DX = 0.0 ! ! A27 A(5,13,16) 96.4224 -DE/DX = 0.0 ! ! A28 A(10,13,15) 119.0117 -DE/DX = 0.0 ! ! A29 A(10,13,16) 118.8981 -DE/DX = 0.0 ! ! A30 A(15,13,16) 113.8172 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -177.7447 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -18.0618 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 35.8621 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -164.455 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -68.4411 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 91.2418 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 54.9313 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 177.8263 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -66.43 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 177.8263 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -59.2788 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 56.4649 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -66.4301 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 56.4649 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) 172.2086 -DE/DX = 0.0 ! ! D16 D(1,2,5,7) 177.7233 -DE/DX = 0.0 ! ! D17 D(1,2,5,8) -35.8109 -DE/DX = 0.0 ! ! D18 D(1,2,5,13) 68.4513 -DE/DX = 0.0 ! ! D19 D(6,2,5,7) 18.04 -DE/DX = 0.0 ! ! D20 D(6,2,5,8) 164.5059 -DE/DX = 0.0 ! ! D21 D(6,2,5,13) -91.232 -DE/DX = 0.0 ! ! D22 D(2,5,13,10) -54.9572 -DE/DX = 0.0 ! ! D23 D(2,5,13,15) -177.8509 -DE/DX = 0.0 ! ! D24 D(2,5,13,16) 66.4094 -DE/DX = 0.0 ! ! D25 D(7,5,13,10) -177.8509 -DE/DX = 0.0 ! ! D26 D(7,5,13,15) 59.2554 -DE/DX = 0.0 ! ! D27 D(7,5,13,16) -56.4844 -DE/DX = 0.0 ! ! D28 D(8,5,13,10) 66.4094 -DE/DX = 0.0 ! ! D29 D(8,5,13,15) -56.4844 -DE/DX = 0.0 ! ! D30 D(8,5,13,16) -172.2241 -DE/DX = 0.0 ! ! D31 D(1,9,10,13) -68.4412 -DE/DX = 0.0 ! ! D32 D(1,9,10,14) 91.2416 -DE/DX = 0.0 ! ! D33 D(11,9,10,13) -177.7447 -DE/DX = 0.0 ! ! D34 D(11,9,10,14) -18.0618 -DE/DX = 0.0 ! ! D35 D(12,9,10,13) 35.8621 -DE/DX = 0.0 ! ! D36 D(12,9,10,14) -164.4551 -DE/DX = 0.0 ! ! D37 D(9,10,13,5) 68.4514 -DE/DX = 0.0 ! ! D38 D(9,10,13,15) 177.7233 -DE/DX = 0.0 ! ! D39 D(9,10,13,16) -35.8108 -DE/DX = 0.0 ! ! D40 D(14,10,13,5) -91.2318 -DE/DX = 0.0 ! ! D41 D(14,10,13,15) 18.0401 -DE/DX = 0.0 ! ! D42 D(14,10,13,16) 164.506 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982514 -1.206532 0.234576 2 6 0 -1.405842 -0.000118 -0.309141 3 1 0 -1.295790 -2.125924 -0.228419 4 1 0 -0.852771 -1.279041 1.298514 5 6 0 -0.982712 1.206193 0.234760 6 1 0 -1.775047 -0.000040 -1.319672 7 1 0 -1.295742 2.125700 -0.228151 8 1 0 -0.852093 1.278591 1.298568 9 6 0 0.982744 -1.206339 -0.234571 10 6 0 1.405834 0.000160 0.309142 11 1 0 1.296200 -2.125668 0.228428 12 1 0 0.853018 -1.278877 -1.298509 13 6 0 0.982467 1.206386 -0.234765 14 1 0 1.775036 0.000315 1.319675 15 1 0 1.295314 2.125956 0.228142 16 1 0 0.851835 1.278752 -1.298573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389342 0.000000 3 H 1.076006 2.130183 0.000000 4 H 1.074269 2.127460 1.801389 0.000000 5 C 2.412726 1.389264 3.378692 2.706445 0.000000 6 H 2.121184 1.075865 2.437192 3.056360 2.121098 7 H 3.378757 2.130207 4.251624 3.757551 1.075996 8 H 2.706460 2.127549 3.757563 2.557632 1.074239 9 C 2.020479 2.676915 2.457110 2.392645 3.146999 10 C 2.676914 2.878853 3.479652 2.777860 2.676789 11 H 2.457109 3.479651 2.631942 2.545572 4.036679 12 H 2.392647 2.777862 2.545575 3.107128 3.449115 13 C 3.146999 2.676790 4.036680 3.449114 2.020490 14 H 3.199687 3.573657 4.043199 2.922767 3.199430 15 H 4.036585 3.479240 5.000075 4.165810 2.456708 16 H 3.448481 2.776975 4.165254 4.024034 2.392058 6 7 8 9 10 6 H 0.000000 7 H 2.437195 0.000000 8 H 3.056456 1.801468 0.000000 9 C 3.199690 4.036586 3.448481 0.000000 10 C 3.573659 3.479240 2.776974 1.389342 0.000000 11 H 4.043200 5.000075 4.165254 1.076005 2.130183 12 H 2.922772 4.165810 4.024035 1.074269 2.127460 13 C 3.199433 2.456709 2.392057 2.412725 1.389264 14 H 4.423713 4.042611 2.921685 2.121184 1.075865 15 H 4.042612 2.630927 2.544641 3.378757 2.130208 16 H 2.921689 2.544644 3.106206 2.706459 2.127548 11 12 13 14 15 11 H 0.000000 12 H 1.801389 0.000000 13 C 3.378692 2.706444 0.000000 14 H 2.437192 3.056360 2.121098 0.000000 15 H 4.251624 3.757550 1.075996 2.437196 0.000000 16 H 3.757562 2.557629 1.074239 3.056456 1.801468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977113 1.206398 0.256581 2 6 0 1.412426 -0.000058 -0.277492 3 1 0 1.300798 2.125758 -0.199262 4 1 0 0.823517 1.278922 1.317337 5 6 0 0.977070 -1.206327 0.256770 6 1 0 1.804232 -0.000175 -1.279477 7 1 0 1.300326 -2.125865 -0.198995 8 1 0 0.822587 -1.278710 1.317376 9 6 0 -0.977114 1.206398 -0.256582 10 6 0 -1.412426 -0.000059 0.277493 11 1 0 -1.300798 2.125758 0.199261 12 1 0 -0.823520 1.278920 -1.317338 13 6 0 -0.977069 -1.206328 -0.256770 14 1 0 -1.804228 -0.000176 1.279479 15 1 0 -1.300324 -2.125866 0.198995 16 1 0 -0.822588 -1.278709 -1.317376 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896263 4.0339378 2.4713011 ********************************************************************** 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 -- -11.17064 -11.17001 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10049 -1.03221 -0.95525 -0.87205 Alpha occ. eigenvalues -- -0.76462 -0.74761 -0.65466 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57227 -0.52887 -0.50789 -0.50754 -0.50302 Alpha occ. eigenvalues -- -0.47892 -0.33711 -0.28104 Alpha virt. eigenvalues -- 0.14415 0.20674 0.27998 0.28794 0.30965 Alpha virt. eigenvalues -- 0.32791 0.33101 0.34111 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38456 0.38815 0.41871 0.53031 0.53981 Alpha virt. eigenvalues -- 0.57308 0.57363 0.87995 0.88832 0.89378 Alpha virt. eigenvalues -- 0.93608 0.97942 0.98262 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09163 1.12136 1.14691 1.20029 Alpha virt. eigenvalues -- 1.26116 1.28950 1.29577 1.31538 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40629 1.41960 1.43375 Alpha virt. eigenvalues -- 1.45971 1.48817 1.61274 1.62746 1.67666 Alpha virt. eigenvalues -- 1.77724 1.95832 2.00058 2.28263 2.30783 Alpha virt. eigenvalues -- 2.75357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372904 0.438388 0.387624 0.397052 -0.112727 -0.042396 2 C 0.438388 5.303603 -0.044483 -0.049706 0.438565 0.407696 3 H 0.387624 -0.044483 0.471815 -0.024096 0.003383 -0.002382 4 H 0.397052 -0.049706 -0.024096 0.474423 0.000556 0.002275 5 C -0.112727 0.438565 0.003383 0.000556 5.373176 -0.042411 6 H -0.042396 0.407696 -0.002382 0.002275 -0.042411 0.468788 7 H 0.003382 -0.044480 -0.000062 -0.000042 0.387627 -0.002378 8 H 0.000561 -0.049680 -0.000042 0.001850 0.397067 0.002274 9 C 0.093502 -0.055789 -0.010556 -0.020980 -0.018453 0.000221 10 C -0.055789 -0.052714 0.001085 -0.006372 -0.055807 0.000010 11 H -0.010556 0.001085 -0.000291 -0.000562 0.000187 -0.000016 12 H -0.020979 -0.006372 -0.000562 0.000956 0.000459 0.000396 13 C -0.018453 -0.055807 0.000187 0.000459 0.093170 0.000217 14 H 0.000221 0.000010 -0.000016 0.000396 0.000217 0.000004 15 H 0.000187 0.001086 0.000000 -0.000011 -0.010560 -0.000016 16 H 0.000461 -0.006387 -0.000011 -0.000005 -0.021007 0.000398 7 8 9 10 11 12 1 C 0.003382 0.000561 0.093502 -0.055789 -0.010556 -0.020979 2 C -0.044480 -0.049680 -0.055789 -0.052714 0.001085 -0.006372 3 H -0.000062 -0.000042 -0.010556 0.001085 -0.000291 -0.000562 4 H -0.000042 0.001850 -0.020980 -0.006372 -0.000562 0.000956 5 C 0.387627 0.397067 -0.018453 -0.055807 0.000187 0.000459 6 H -0.002378 0.002274 0.000221 0.000010 -0.000016 0.000396 7 H 0.471763 -0.024081 0.000187 0.001086 0.000000 -0.000011 8 H -0.024081 0.474345 0.000461 -0.006387 -0.000011 -0.000005 9 C 0.000187 0.000461 5.372904 0.438388 0.387624 0.397052 10 C 0.001086 -0.006387 0.438388 5.303603 -0.044483 -0.049706 11 H 0.000000 -0.000011 0.387624 -0.044483 0.471815 -0.024096 12 H -0.000011 -0.000005 0.397052 -0.049706 -0.024096 0.474423 13 C -0.010560 -0.021007 -0.112727 0.438565 0.003383 0.000556 14 H -0.000016 0.000398 -0.042396 0.407695 -0.002382 0.002275 15 H -0.000292 -0.000565 0.003382 -0.044480 -0.000062 -0.000042 16 H -0.000565 0.000960 0.000561 -0.049680 -0.000042 0.001850 13 14 15 16 1 C -0.018453 0.000221 0.000187 0.000461 2 C -0.055807 0.000010 0.001086 -0.006387 3 H 0.000187 -0.000016 0.000000 -0.000011 4 H 0.000459 0.000396 -0.000011 -0.000005 5 C 0.093170 0.000217 -0.010560 -0.021007 6 H 0.000217 0.000004 -0.000016 0.000398 7 H -0.010560 -0.000016 -0.000292 -0.000565 8 H -0.021007 0.000398 -0.000565 0.000960 9 C -0.112727 -0.042396 0.003382 0.000561 10 C 0.438565 0.407695 -0.044480 -0.049680 11 H 0.003383 -0.002382 -0.000062 -0.000042 12 H 0.000556 0.002275 -0.000042 0.001850 13 C 5.373176 -0.042411 0.387627 0.397067 14 H -0.042411 0.468788 -0.002378 0.002274 15 H 0.387627 -0.002378 0.471763 -0.024081 16 H 0.397067 0.002274 -0.024081 0.474345 Mulliken charges: 1 1 C -0.433382 2 C -0.225014 3 H 0.218408 4 H 0.223805 5 C -0.433444 6 H 0.207321 7 H 0.218443 8 H 0.223862 9 C -0.433382 10 C -0.225014 11 H 0.218408 12 H 0.223805 13 C -0.433444 14 H 0.207321 15 H 0.218443 16 H 0.223862 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008831 2 C -0.017693 5 C 0.008862 9 C 0.008831 10 C -0.017693 13 C 0.008862 Electronic spatial extent (au): = 569.9410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0008 Z= 0.0000 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3781 YY= -35.6383 ZZ= -36.8768 XY= 0.0000 XZ= -2.0245 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4137 YY= 3.3261 ZZ= 2.0876 XY= 0.0000 XZ= -2.0245 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0070 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0066 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0003 YYZ= 0.0000 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6594 YYYY= -308.3095 ZZZZ= -86.4854 XXXY= 0.0000 XXXZ= -13.2327 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6492 ZZZY= 0.0000 XXYY= -111.5100 XXZZ= -73.4605 YYZZ= -68.8249 XXYZ= 0.0000 YYXZ= -4.0256 ZZXY= 0.0000 N-N= 2.317499505605D+02 E-N=-1.001839950019D+03 KE= 2.312259236436D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RHF|3-21G|C6H10|TC1411|22-Oct-2013| 0||# opt=(ts,modredundant) freq hf/3-21g geom=connectivity||frozen all yl opt 2||0,1|C,-0.9825137623,-1.20653214,0.2345761407|C,-1.405842054, -0.0001181289,-0.3091414324|H,-1.295789772,-2.1259239456,-0.2284192267 |H,-0.8527713062,-1.2790407292,1.2985139637|C,-0.9827120864,1.20619342 97,0.2347603011|H,-1.7750471851,-0.0000401393,-1.3196724201|H,-1.29574 23711,2.1256996011,-0.2281511678|H,-0.8520934872,1.2785910666,1.298567 7507|C,0.9827439594,-1.2063392747,-0.2345711274|C,1.4058335598,0.00016 0269,0.3091424487|H,1.2961997596,-2.1256678554,0.2284280484|H,0.853017 6081,-1.2788769234,-1.2985089375|C,0.9824666308,1.2063859543,-0.234765 4126|H,1.7750356616,0.0003152687,1.3196745425|H,1.2953144414,2.1259562 523,0.2281419867|H,0.8518354034,1.2787522948,-1.2985734579||Version=EM 64W-G09RevD.01|State=1-A|HF=-231.6193222|RMSD=3.270e-009|RMSF=2.478e-0 05|Dipole=-0.0000002,0.0003103,-0.0000002|Quadrupole=-4.089727,2.47284 89,1.6168781,-0.0006438,1.3784674,0.000134|PG=C01 [X(C6H10)]||@ IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 12:14:32 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfrozen2.chk" ------------------ frozen allyl opt 2 ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9825137623,-1.20653214,0.2345761407 C,0,-1.405842054,-0.0001181289,-0.3091414324 H,0,-1.295789772,-2.1259239456,-0.2284192267 H,0,-0.8527713062,-1.2790407292,1.2985139637 C,0,-0.9827120864,1.2061934297,0.2347603011 H,0,-1.7750471851,-0.0000401393,-1.3196724201 H,0,-1.2957423711,2.1256996011,-0.2281511678 H,0,-0.8520934872,1.2785910666,1.2985677507 C,0,0.9827439594,-1.2063392747,-0.2345711274 C,0,1.4058335598,0.000160269,0.3091424487 H,0,1.2961997596,-2.1256678554,0.2284280484 H,0,0.8530176081,-1.2788769234,-1.2985089375 C,0,0.9824666308,1.2063859543,-0.2347654126 H,0,1.7750356616,0.0003152687,1.3196745425 H,0,1.2953144414,2.1259562523,0.2281419867 H,0,0.8518354034,1.2787522948,-1.2985734579 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0205 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(5,13) 2.0205 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.0743 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.0021 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8811 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 101.8539 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 113.8062 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 100.5655 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 96.4593 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 120.5285 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 118.1778 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 118.1763 calculate D2E/DX2 analytically ! ! A10 A(2,5,7) 119.0117 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 118.8982 calculate D2E/DX2 analytically ! ! A12 A(2,5,13) 101.8493 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 113.8172 calculate D2E/DX2 analytically ! ! A14 A(7,5,13) 100.5388 calculate D2E/DX2 analytically ! ! A15 A(8,5,13) 96.4223 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 101.8539 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 100.5654 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 96.4594 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 119.0022 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.8811 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 113.8062 calculate D2E/DX2 analytically ! ! A22 A(9,10,13) 120.5285 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 118.1778 calculate D2E/DX2 analytically ! ! A24 A(13,10,14) 118.1763 calculate D2E/DX2 analytically ! ! A25 A(5,13,10) 101.8492 calculate D2E/DX2 analytically ! ! A26 A(5,13,15) 100.5387 calculate D2E/DX2 analytically ! ! A27 A(5,13,16) 96.4224 calculate D2E/DX2 analytically ! ! A28 A(10,13,15) 119.0117 calculate D2E/DX2 analytically ! ! A29 A(10,13,16) 118.8981 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 113.8172 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -177.7447 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -18.0618 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 35.8621 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -164.455 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) -68.4411 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) 91.2418 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 54.9313 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 177.8263 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -66.43 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 177.8263 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -59.2788 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) 56.4649 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) -66.4301 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) 56.4649 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) 172.2086 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,7) 177.7233 calculate D2E/DX2 analytically ! ! D17 D(1,2,5,8) -35.8109 calculate D2E/DX2 analytically ! ! D18 D(1,2,5,13) 68.4513 calculate D2E/DX2 analytically ! ! D19 D(6,2,5,7) 18.04 calculate D2E/DX2 analytically ! ! D20 D(6,2,5,8) 164.5059 calculate D2E/DX2 analytically ! ! D21 D(6,2,5,13) -91.232 calculate D2E/DX2 analytically ! ! D22 D(2,5,13,10) -54.9572 calculate D2E/DX2 analytically ! ! D23 D(2,5,13,15) -177.8509 calculate D2E/DX2 analytically ! ! D24 D(2,5,13,16) 66.4094 calculate D2E/DX2 analytically ! ! D25 D(7,5,13,10) -177.8509 calculate D2E/DX2 analytically ! ! D26 D(7,5,13,15) 59.2554 calculate D2E/DX2 analytically ! ! D27 D(7,5,13,16) -56.4844 calculate D2E/DX2 analytically ! ! D28 D(8,5,13,10) 66.4094 calculate D2E/DX2 analytically ! ! D29 D(8,5,13,15) -56.4844 calculate D2E/DX2 analytically ! ! D30 D(8,5,13,16) -172.2241 calculate D2E/DX2 analytically ! ! D31 D(1,9,10,13) -68.4412 calculate D2E/DX2 analytically ! ! D32 D(1,9,10,14) 91.2416 calculate D2E/DX2 analytically ! ! D33 D(11,9,10,13) -177.7447 calculate D2E/DX2 analytically ! ! D34 D(11,9,10,14) -18.0618 calculate D2E/DX2 analytically ! ! D35 D(12,9,10,13) 35.8621 calculate D2E/DX2 analytically ! ! D36 D(12,9,10,14) -164.4551 calculate D2E/DX2 analytically ! ! D37 D(9,10,13,5) 68.4514 calculate D2E/DX2 analytically ! ! D38 D(9,10,13,15) 177.7233 calculate D2E/DX2 analytically ! ! D39 D(9,10,13,16) -35.8108 calculate D2E/DX2 analytically ! ! D40 D(14,10,13,5) -91.2318 calculate D2E/DX2 analytically ! ! D41 D(14,10,13,15) 18.0401 calculate D2E/DX2 analytically ! ! D42 D(14,10,13,16) 164.506 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982514 -1.206532 0.234576 2 6 0 -1.405842 -0.000118 -0.309141 3 1 0 -1.295790 -2.125924 -0.228419 4 1 0 -0.852771 -1.279041 1.298514 5 6 0 -0.982712 1.206193 0.234760 6 1 0 -1.775047 -0.000040 -1.319672 7 1 0 -1.295742 2.125700 -0.228151 8 1 0 -0.852093 1.278591 1.298568 9 6 0 0.982744 -1.206339 -0.234571 10 6 0 1.405834 0.000160 0.309142 11 1 0 1.296200 -2.125668 0.228428 12 1 0 0.853018 -1.278877 -1.298509 13 6 0 0.982467 1.206386 -0.234765 14 1 0 1.775036 0.000315 1.319675 15 1 0 1.295314 2.125956 0.228142 16 1 0 0.851835 1.278752 -1.298573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389342 0.000000 3 H 1.076006 2.130183 0.000000 4 H 1.074269 2.127460 1.801389 0.000000 5 C 2.412726 1.389264 3.378692 2.706445 0.000000 6 H 2.121184 1.075865 2.437192 3.056360 2.121098 7 H 3.378757 2.130207 4.251624 3.757551 1.075996 8 H 2.706460 2.127549 3.757563 2.557632 1.074239 9 C 2.020479 2.676915 2.457110 2.392645 3.146999 10 C 2.676914 2.878853 3.479652 2.777860 2.676789 11 H 2.457109 3.479651 2.631942 2.545572 4.036679 12 H 2.392647 2.777862 2.545575 3.107128 3.449115 13 C 3.146999 2.676790 4.036680 3.449114 2.020490 14 H 3.199687 3.573657 4.043199 2.922767 3.199430 15 H 4.036585 3.479240 5.000075 4.165810 2.456708 16 H 3.448481 2.776975 4.165254 4.024034 2.392058 6 7 8 9 10 6 H 0.000000 7 H 2.437195 0.000000 8 H 3.056456 1.801468 0.000000 9 C 3.199690 4.036586 3.448481 0.000000 10 C 3.573659 3.479240 2.776974 1.389342 0.000000 11 H 4.043200 5.000075 4.165254 1.076005 2.130183 12 H 2.922772 4.165810 4.024035 1.074269 2.127460 13 C 3.199433 2.456709 2.392057 2.412725 1.389264 14 H 4.423713 4.042611 2.921685 2.121184 1.075865 15 H 4.042612 2.630927 2.544641 3.378757 2.130208 16 H 2.921689 2.544644 3.106206 2.706459 2.127548 11 12 13 14 15 11 H 0.000000 12 H 1.801389 0.000000 13 C 3.378692 2.706444 0.000000 14 H 2.437192 3.056360 2.121098 0.000000 15 H 4.251624 3.757550 1.075996 2.437196 0.000000 16 H 3.757562 2.557629 1.074239 3.056456 1.801468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977113 1.206398 0.256581 2 6 0 1.412426 -0.000058 -0.277492 3 1 0 1.300798 2.125758 -0.199262 4 1 0 0.823517 1.278922 1.317337 5 6 0 0.977070 -1.206327 0.256770 6 1 0 1.804232 -0.000175 -1.279477 7 1 0 1.300326 -2.125865 -0.198995 8 1 0 0.822587 -1.278710 1.317376 9 6 0 -0.977114 1.206398 -0.256582 10 6 0 -1.412426 -0.000059 0.277493 11 1 0 -1.300798 2.125758 0.199261 12 1 0 -0.823520 1.278920 -1.317338 13 6 0 -0.977069 -1.206328 -0.256770 14 1 0 -1.804228 -0.000176 1.279479 15 1 0 -1.300324 -2.125866 0.198995 16 1 0 -0.822588 -1.278709 -1.317376 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896263 4.0339378 2.4713011 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7499505605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfrozen2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322249 A.U. after 1 cycles NFock= 1 Conv=0.24D-09 -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 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.74D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.71D-08 6.69D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 7.03D-10 6.90D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.06D-10 3.02D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.56D-12 5.35D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.33D-14 8.25D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-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= 3.10D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-12 5.57D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.81D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 298 with 51 vectors. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. 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 -- -11.17064 -11.17001 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10049 -1.03221 -0.95525 -0.87205 Alpha occ. eigenvalues -- -0.76462 -0.74761 -0.65466 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57227 -0.52887 -0.50789 -0.50754 -0.50302 Alpha occ. eigenvalues -- -0.47892 -0.33711 -0.28104 Alpha virt. eigenvalues -- 0.14415 0.20674 0.27998 0.28794 0.30965 Alpha virt. eigenvalues -- 0.32791 0.33101 0.34111 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38456 0.38815 0.41871 0.53031 0.53981 Alpha virt. eigenvalues -- 0.57308 0.57363 0.87995 0.88832 0.89378 Alpha virt. eigenvalues -- 0.93608 0.97942 0.98262 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09163 1.12136 1.14691 1.20029 Alpha virt. eigenvalues -- 1.26116 1.28950 1.29577 1.31538 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40629 1.41960 1.43375 Alpha virt. eigenvalues -- 1.45971 1.48817 1.61274 1.62746 1.67666 Alpha virt. eigenvalues -- 1.77724 1.95832 2.00058 2.28263 2.30783 Alpha virt. eigenvalues -- 2.75357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372904 0.438388 0.387624 0.397052 -0.112727 -0.042396 2 C 0.438388 5.303603 -0.044483 -0.049706 0.438565 0.407696 3 H 0.387624 -0.044483 0.471815 -0.024096 0.003383 -0.002382 4 H 0.397052 -0.049706 -0.024096 0.474423 0.000556 0.002275 5 C -0.112727 0.438565 0.003383 0.000556 5.373176 -0.042411 6 H -0.042396 0.407696 -0.002382 0.002275 -0.042411 0.468788 7 H 0.003382 -0.044480 -0.000062 -0.000042 0.387627 -0.002378 8 H 0.000561 -0.049680 -0.000042 0.001850 0.397067 0.002274 9 C 0.093502 -0.055789 -0.010556 -0.020980 -0.018453 0.000221 10 C -0.055789 -0.052714 0.001085 -0.006372 -0.055807 0.000010 11 H -0.010556 0.001085 -0.000291 -0.000562 0.000187 -0.000016 12 H -0.020979 -0.006372 -0.000562 0.000956 0.000459 0.000396 13 C -0.018453 -0.055807 0.000187 0.000459 0.093170 0.000217 14 H 0.000221 0.000010 -0.000016 0.000396 0.000217 0.000004 15 H 0.000187 0.001086 0.000000 -0.000011 -0.010560 -0.000016 16 H 0.000461 -0.006387 -0.000011 -0.000005 -0.021007 0.000398 7 8 9 10 11 12 1 C 0.003382 0.000561 0.093502 -0.055789 -0.010556 -0.020979 2 C -0.044480 -0.049680 -0.055789 -0.052714 0.001085 -0.006372 3 H -0.000062 -0.000042 -0.010556 0.001085 -0.000291 -0.000562 4 H -0.000042 0.001850 -0.020980 -0.006372 -0.000562 0.000956 5 C 0.387627 0.397067 -0.018453 -0.055807 0.000187 0.000459 6 H -0.002378 0.002274 0.000221 0.000010 -0.000016 0.000396 7 H 0.471763 -0.024081 0.000187 0.001086 0.000000 -0.000011 8 H -0.024081 0.474345 0.000461 -0.006387 -0.000011 -0.000005 9 C 0.000187 0.000461 5.372904 0.438388 0.387624 0.397052 10 C 0.001086 -0.006387 0.438388 5.303603 -0.044483 -0.049706 11 H 0.000000 -0.000011 0.387624 -0.044483 0.471815 -0.024096 12 H -0.000011 -0.000005 0.397052 -0.049706 -0.024096 0.474423 13 C -0.010560 -0.021007 -0.112727 0.438565 0.003383 0.000556 14 H -0.000016 0.000398 -0.042396 0.407695 -0.002382 0.002275 15 H -0.000292 -0.000565 0.003382 -0.044480 -0.000062 -0.000042 16 H -0.000565 0.000960 0.000561 -0.049680 -0.000042 0.001850 13 14 15 16 1 C -0.018453 0.000221 0.000187 0.000461 2 C -0.055807 0.000010 0.001086 -0.006387 3 H 0.000187 -0.000016 0.000000 -0.000011 4 H 0.000459 0.000396 -0.000011 -0.000005 5 C 0.093170 0.000217 -0.010560 -0.021007 6 H 0.000217 0.000004 -0.000016 0.000398 7 H -0.010560 -0.000016 -0.000292 -0.000565 8 H -0.021007 0.000398 -0.000565 0.000960 9 C -0.112727 -0.042396 0.003382 0.000561 10 C 0.438565 0.407695 -0.044480 -0.049680 11 H 0.003383 -0.002382 -0.000062 -0.000042 12 H 0.000556 0.002275 -0.000042 0.001850 13 C 5.373176 -0.042411 0.387627 0.397067 14 H -0.042411 0.468788 -0.002378 0.002274 15 H 0.387627 -0.002378 0.471763 -0.024081 16 H 0.397067 0.002274 -0.024081 0.474345 Mulliken charges: 1 1 C -0.433382 2 C -0.225014 3 H 0.218408 4 H 0.223805 5 C -0.433444 6 H 0.207321 7 H 0.218443 8 H 0.223862 9 C -0.433382 10 C -0.225014 11 H 0.218408 12 H 0.223805 13 C -0.433444 14 H 0.207321 15 H 0.218443 16 H 0.223862 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008831 2 C -0.017693 5 C 0.008862 9 C 0.008831 10 C -0.017693 13 C 0.008862 APT charges: 1 1 C 0.084333 2 C -0.212485 3 H 0.017955 4 H -0.009758 5 C 0.084195 6 H 0.027395 7 H 0.018044 8 H -0.009680 9 C 0.084333 10 C -0.212485 11 H 0.017955 12 H -0.009758 13 C 0.084195 14 H 0.027395 15 H 0.018044 16 H -0.009680 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092530 2 C -0.185090 5 C 0.092559 9 C 0.092530 10 C -0.185090 13 C 0.092560 Electronic spatial extent (au): = 569.9410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0008 Z= 0.0000 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3781 YY= -35.6383 ZZ= -36.8768 XY= 0.0000 XZ= -2.0245 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4137 YY= 3.3261 ZZ= 2.0876 XY= 0.0000 XZ= -2.0245 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0070 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0066 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0003 YYZ= 0.0000 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6594 YYYY= -308.3095 ZZZZ= -86.4854 XXXY= 0.0000 XXXZ= -13.2327 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6492 ZZZY= 0.0000 XXYY= -111.5100 XXZZ= -73.4605 YYZZ= -68.8249 XXYZ= 0.0000 YYXZ= -4.0256 ZZXY= 0.0000 N-N= 2.317499505605D+02 E-N=-1.001839950004D+03 KE= 2.312259236386D+02 Exact polarizability: 64.158 0.000 70.954 -5.799 0.000 49.766 Approx polarizability: 63.862 0.000 69.204 -7.392 0.000 45.877 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8611 -1.9884 0.0003 0.0005 0.0007 5.2915 Low frequencies --- 7.9943 209.6078 396.0162 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0456432 2.5531501 0.4530066 Diagonal vibrational hyperpolarizability: 0.0000774 0.0373047 -0.0000244 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8611 209.6077 396.0162 Red. masses -- 9.8840 2.2190 6.7703 Frc consts -- 3.8953 0.0574 0.6256 IR Inten -- 5.8432 1.5752 0.0000 Raman Activ -- 0.0001 0.0000 16.9319 Depolar (P) -- 0.2131 0.7490 0.3837 Depolar (U) -- 0.3513 0.8565 0.5546 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 3 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 4 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 5 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 6 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 7 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 8 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 9 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 10 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 11 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 12 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 13 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 14 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 15 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 16 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 4 5 6 A A A Frequencies -- 419.2210 421.9200 496.9146 Red. masses -- 4.3756 1.9983 1.8039 Frc consts -- 0.4531 0.2096 0.2624 IR Inten -- 0.0017 6.3640 0.0000 Raman Activ -- 17.2200 0.0050 3.8870 Depolar (P) -- 0.7500 0.7500 0.5423 Depolar (U) -- 0.8571 0.8571 0.7032 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.04 -0.04 0.06 -0.06 0.00 0.09 -0.06 2 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 3 1 0.16 0.14 -0.04 0.02 -0.02 -0.16 0.05 -0.04 -0.28 4 1 0.26 0.22 0.05 -0.18 0.24 -0.09 0.02 0.36 -0.08 5 6 -0.19 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 6 1 -0.01 0.11 -0.01 0.37 0.00 0.25 0.10 0.00 0.15 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 8 1 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 9 6 0.20 -0.17 0.04 -0.04 -0.06 -0.06 0.00 0.09 0.06 10 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 11 1 0.16 -0.14 -0.04 0.02 0.02 -0.16 -0.05 -0.04 0.28 12 1 0.26 -0.22 0.05 -0.18 -0.24 -0.09 -0.02 0.36 0.08 13 6 -0.19 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 -0.01 -0.11 -0.01 0.37 0.00 0.25 -0.10 0.00 -0.15 15 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 16 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 527.9572 574.7440 876.2243 Red. masses -- 1.5775 2.6360 1.6033 Frc consts -- 0.2591 0.5130 0.7253 IR Inten -- 1.2941 0.0000 171.7272 Raman Activ -- 0.0000 36.2056 0.0000 Depolar (P) -- 0.7500 0.7495 0.7254 Depolar (U) -- 0.8571 0.8568 0.8408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 2 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 3 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 4 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 5 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 6 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.33 0.00 -0.18 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.11 8 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 10 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 11 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 12 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 13 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 14 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.33 0.00 -0.18 15 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 16 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 10 11 12 A A A Frequencies -- 876.6415 905.4036 909.6592 Red. masses -- 1.3916 1.1817 1.1447 Frc consts -- 0.6301 0.5708 0.5581 IR Inten -- 0.0001 30.1181 0.0002 Raman Activ -- 9.7559 0.0000 0.7357 Depolar (P) -- 0.7225 0.3338 0.7500 Depolar (U) -- 0.8389 0.5006 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 2 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 3 1 0.31 0.02 0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.25 4 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 5 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 6 1 0.42 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 7 1 0.31 -0.02 0.16 0.42 0.02 0.17 0.21 -0.11 0.25 8 1 -0.14 0.06 -0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 9 6 -0.01 0.04 0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 10 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 11 1 -0.31 0.02 -0.16 0.42 0.02 0.17 -0.21 0.11 -0.25 12 1 0.14 -0.06 0.04 0.18 0.03 0.05 0.29 -0.20 0.07 13 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 14 1 -0.42 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 15 1 -0.31 -0.02 -0.16 -0.42 0.02 -0.17 0.21 0.11 0.25 16 1 0.14 0.06 0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1117 1087.1228 1097.1610 Red. masses -- 1.2973 1.9485 1.2743 Frc consts -- 0.7938 1.3568 0.9038 IR Inten -- 3.5039 0.0000 38.3652 Raman Activ -- 0.0000 36.3915 0.0001 Depolar (P) -- 0.0691 0.1277 0.7500 Depolar (U) -- 0.1292 0.2265 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 3 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 4 1 0.24 0.29 0.10 0.02 -0.09 0.01 0.25 0.08 0.05 5 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 6 1 0.00 0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 7 1 0.02 -0.15 0.23 0.14 -0.22 0.28 -0.11 0.14 -0.20 8 1 -0.24 0.29 -0.10 0.02 0.09 0.01 0.24 -0.08 0.05 9 6 0.00 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 10 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 11 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 12 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 13 6 0.00 -0.01 0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 14 1 0.00 0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 15 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 -0.11 -0.14 -0.20 16 1 0.24 0.29 0.10 -0.02 0.09 -0.01 0.24 0.08 0.05 16 17 18 A A A Frequencies -- 1107.4160 1135.2311 1137.2455 Red. masses -- 1.0524 1.7013 1.0261 Frc consts -- 0.7605 1.2918 0.7819 IR Inten -- 0.0014 4.3516 2.7754 Raman Activ -- 3.5540 0.0000 0.0001 Depolar (P) -- 0.7500 0.7500 0.0563 Depolar (U) -- 0.8571 0.8571 0.1065 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 3 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 4 1 0.22 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 5 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 6 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 7 1 0.26 0.16 -0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 8 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 9 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 10 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 11 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 12 1 0.22 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 13 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 14 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 15 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 16 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 19 20 21 A A A Frequencies -- 1164.9264 1221.9042 1247.4025 Red. masses -- 1.2567 1.1709 1.2330 Frc consts -- 1.0048 1.0300 1.1304 IR Inten -- 0.0000 0.0000 0.0002 Raman Activ -- 20.9806 12.5966 7.7163 Depolar (P) -- 0.6650 0.0866 0.7500 Depolar (U) -- 0.7988 0.1594 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 2 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 3 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 4 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 5 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 6 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 7 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 8 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 9 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 10 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 11 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 12 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 13 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 14 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 15 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 16 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1536 1367.9375 1391.3931 Red. masses -- 1.3421 1.4599 1.8714 Frc consts -- 1.2697 1.6095 2.1346 IR Inten -- 6.2191 2.9440 0.0000 Raman Activ -- 0.0000 0.0000 23.8488 Depolar (P) -- 0.7500 0.4888 0.2110 Depolar (U) -- 0.8571 0.6567 0.3484 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 2 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 3 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 4 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 5 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 7 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 8 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 9 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 10 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 11 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 12 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 13 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 15 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 16 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1412.0052 1414.2636 1575.2871 Red. masses -- 1.3657 1.9614 1.4005 Frc consts -- 1.6043 2.3114 2.0476 IR Inten -- 0.0001 1.1712 4.8981 Raman Activ -- 26.1109 0.0017 0.0000 Depolar (P) -- 0.7500 0.7500 0.1662 Depolar (U) -- 0.8571 0.8571 0.2851 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 2 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 3 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 4 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 5 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 6 1 0.00 0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 7 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 10 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 11 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 12 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 13 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 15 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 16 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9988 1677.7184 1679.4457 Red. masses -- 1.2441 1.4317 1.2231 Frc consts -- 1.8906 2.3744 2.0325 IR Inten -- 0.0000 0.1997 11.4844 Raman Activ -- 18.2903 0.0002 0.0000 Depolar (P) -- 0.7500 0.5660 0.7500 Depolar (U) -- 0.8571 0.7228 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 2 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 3 1 -0.07 0.19 0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 4 1 0.08 0.26 -0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 5 6 0.00 0.00 0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 7 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 8 1 -0.08 0.26 0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 9 6 0.00 0.00 -0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 10 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 11 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 12 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 13 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 15 1 0.07 -0.19 -0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 16 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.7198 1731.9495 3299.0912 Red. masses -- 1.2185 2.5153 1.0604 Frc consts -- 2.0279 4.4454 6.8002 IR Inten -- 0.0000 0.0000 18.6884 Raman Activ -- 18.7747 3.3339 0.8406 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 -0.01 -0.03 -0.01 2 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 3 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 0.12 0.36 -0.19 4 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 -0.05 0.01 0.30 5 6 0.01 0.06 -0.03 0.02 0.12 -0.03 0.00 0.03 -0.01 6 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 0.26 7 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.09 -0.28 -0.14 8 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.21 9 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 -0.01 0.03 -0.01 10 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 11 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.12 -0.36 -0.19 12 1 -0.07 0.32 0.05 -0.04 0.32 0.06 -0.05 -0.01 0.30 13 6 -0.01 0.06 0.03 0.02 -0.12 -0.03 0.00 -0.03 -0.01 14 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 0.26 15 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 0.09 0.28 -0.14 16 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 -0.04 0.01 0.21 34 35 36 A A A Frequencies -- 3299.6098 3303.8885 3305.9743 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7925 6.8394 6.8071 IR Inten -- 0.3197 0.0428 42.1187 Raman Activ -- 47.7792 148.3193 0.1265 Depolar (P) -- 0.7500 0.2707 0.4118 Depolar (U) -- 0.8571 0.4261 0.5834 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 2 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 3 1 -0.09 -0.28 0.15 -0.11 -0.30 0.16 0.11 0.30 -0.16 4 1 0.05 -0.01 -0.29 0.04 -0.01 -0.24 -0.05 0.02 0.33 5 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 6 1 -0.01 0.00 0.04 0.14 0.00 -0.36 0.01 0.00 -0.01 7 1 0.12 -0.36 -0.19 -0.10 0.28 0.15 -0.11 0.32 0.17 8 1 -0.06 -0.02 0.35 0.04 0.01 -0.22 0.06 0.02 -0.34 9 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 10 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 11 1 -0.09 0.28 0.15 0.11 -0.30 -0.16 -0.11 0.30 0.16 12 1 0.05 0.01 -0.29 -0.04 -0.01 0.24 0.05 0.02 -0.33 13 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 14 1 -0.01 0.00 0.04 -0.14 0.00 0.36 -0.01 0.00 0.01 15 1 0.12 0.36 -0.19 0.10 0.28 -0.15 0.11 0.32 -0.17 16 1 -0.06 0.02 0.35 -0.04 0.01 0.22 -0.06 0.02 0.34 37 38 39 A A A Frequencies -- 3316.7247 3319.3208 3372.3532 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0498 7.0338 7.4686 IR Inten -- 26.6140 0.0010 6.2336 Raman Activ -- 0.0006 320.7307 0.0604 Depolar (P) -- 0.7499 0.1408 0.6021 Depolar (U) -- 0.8571 0.2469 0.7516 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 2 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 3 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.30 0.14 4 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 -0.06 0.03 0.37 5 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 6 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 7 1 -0.02 0.08 0.04 -0.04 0.12 0.06 0.10 -0.28 -0.14 8 1 0.04 0.01 -0.22 0.04 0.02 -0.26 0.06 0.03 -0.35 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 10 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 11 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.30 -0.14 12 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 0.06 0.03 -0.37 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 14 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 15 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 -0.10 -0.28 0.14 16 1 0.04 -0.01 -0.22 -0.04 0.02 0.26 -0.06 0.03 0.35 40 41 42 A A A Frequencies -- 3377.9786 3378.3557 3382.8745 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4932 7.4882 7.4989 IR Inten -- 0.0024 0.0329 43.2874 Raman Activ -- 124.7383 93.3269 0.0657 Depolar (P) -- 0.6436 0.7500 0.7500 Depolar (U) -- 0.7831 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 1 -0.09 -0.28 0.13 -0.10 -0.29 0.14 0.09 0.26 -0.13 4 1 -0.06 0.03 0.34 -0.06 0.03 0.38 0.05 -0.03 -0.35 5 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 6 1 -0.06 0.00 0.16 0.00 0.00 0.00 0.06 0.00 -0.16 7 1 -0.10 0.29 0.14 0.09 -0.27 -0.13 0.09 -0.28 -0.13 8 1 -0.06 -0.03 0.36 0.05 0.03 -0.36 0.06 0.03 -0.37 9 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 11 1 0.09 -0.28 -0.13 -0.10 0.29 0.14 0.09 -0.26 -0.13 12 1 0.06 0.03 -0.34 -0.06 -0.03 0.38 0.05 0.03 -0.35 13 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 14 1 0.06 0.00 -0.16 0.00 0.00 0.00 0.06 0.00 -0.16 15 1 0.10 0.29 -0.14 0.09 0.27 -0.13 0.09 0.28 -0.13 16 1 0.06 -0.03 -0.36 0.05 -0.03 -0.36 0.06 -0.03 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.22182 447.38944 730.27977 X 0.99990 0.00000 -0.01383 Y 0.00000 1.00000 0.00000 Z 0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22027 0.19360 0.11860 Rotational constants (GHZ): 4.58963 4.03394 2.47130 1 imaginary frequencies ignored. Zero-point vibrational energy 400700.4 (Joules/Mol) 95.76969 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.58 569.78 603.16 607.05 714.95 (Kelvin) 759.61 826.93 1260.69 1261.29 1302.67 1308.80 1466.27 1564.13 1578.57 1593.32 1633.34 1636.24 1676.07 1758.05 1794.73 1823.15 1968.15 2001.90 2031.56 2034.81 2266.48 2310.67 2413.86 2416.34 2418.18 2491.89 4746.65 4747.40 4753.55 4756.55 4772.02 4775.76 4852.06 4860.15 4860.69 4867.20 Zero-point correction= 0.152619 (Hartree/Particle) Thermal correction to Energy= 0.157978 Thermal correction to Enthalpy= 0.158922 Thermal correction to Gibbs Free Energy= 0.124113 Sum of electronic and zero-point Energies= -231.466704 Sum of electronic and thermal Energies= -231.461344 Sum of electronic and thermal Enthalpies= -231.460400 Sum of electronic and thermal Free Energies= -231.495210 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.133 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.355 14.888 7.779 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.817077D-57 -57.087737 -131.449373 Total V=0 0.129375D+14 13.111850 30.191151 Vib (Bot) 0.217878D-69 -69.661787 -160.402193 Vib (Bot) 1 0.947711D+00 -0.023324 -0.053706 Vib (Bot) 2 0.451382D+00 -0.345456 -0.795441 Vib (Bot) 3 0.419096D+00 -0.377686 -0.869655 Vib (Bot) 4 0.415556D+00 -0.381370 -0.878138 Vib (Bot) 5 0.331652D+00 -0.479318 -1.103670 Vib (Bot) 6 0.303496D+00 -0.517846 -1.192386 Vib (Bot) 7 0.266525D+00 -0.574262 -1.322288 Vib (V=0) 0.344985D+01 0.537800 1.238331 Vib (V=0) 1 0.157152D+01 0.196320 0.452044 Vib (V=0) 2 0.117361D+01 0.069522 0.160081 Vib (V=0) 3 0.115241D+01 0.061608 0.141857 Vib (V=0) 4 0.115014D+01 0.060752 0.139887 Vib (V=0) 5 0.109999D+01 0.041390 0.095305 Vib (V=0) 6 0.108490D+01 0.035390 0.081489 Vib (V=0) 7 0.106660D+01 0.028002 0.064476 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128308D+06 5.108253 11.762187 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043229 0.000031167 0.000013281 2 6 -0.000015602 0.000029992 -0.000038133 3 1 -0.000012761 0.000014703 -0.000003612 4 1 0.000038085 0.000025377 -0.000016441 5 6 -0.000002893 -0.000055542 0.000005183 6 1 0.000007250 -0.000000215 0.000000121 7 1 -0.000039991 -0.000015784 0.000008623 8 1 -0.000019295 -0.000029697 0.000001728 9 6 -0.000043273 0.000031184 -0.000013277 10 6 0.000015601 0.000030014 0.000038133 11 1 0.000012827 0.000014731 0.000003614 12 1 -0.000038164 0.000025327 0.000016444 13 6 0.000002888 -0.000055594 -0.000005185 14 1 -0.000007188 -0.000000214 -0.000000144 15 1 0.000040047 -0.000015802 -0.000008616 16 1 0.000019238 -0.000029648 -0.000001717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055594 RMS 0.000024775 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081920 RMS 0.000024161 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07445 0.00546 0.01087 0.01453 0.01663 Eigenvalues --- 0.02071 0.02896 0.03080 0.04510 0.04663 Eigenvalues --- 0.04986 0.05230 0.06164 0.06299 0.06409 Eigenvalues --- 0.06666 0.06714 0.06837 0.07152 0.08321 Eigenvalues --- 0.08362 0.08700 0.10407 0.12717 0.13935 Eigenvalues --- 0.16258 0.17252 0.18075 0.36648 0.38829 Eigenvalues --- 0.38925 0.39056 0.39130 0.39253 0.39258 Eigenvalues --- 0.39637 0.39714 0.39818 0.39823 0.47150 Eigenvalues --- 0.51464 0.54384 Eigenvectors required to have negative eigenvalues: R4 R9 R10 R1 R13 1 0.55178 -0.55152 -0.14752 -0.14752 0.14746 R5 D38 D16 D33 D1 1 0.14746 0.11268 0.11268 0.11261 0.11261 Angle between quadratic step and forces= 64.55 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047703 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62548 -0.00005 0.00000 -0.00014 -0.00014 2.62534 R2 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R3 2.03007 -0.00001 0.00000 -0.00005 -0.00005 2.03002 R4 3.81815 -0.00006 0.00000 -0.00009 -0.00009 3.81806 R5 2.62533 -0.00008 0.00000 0.00001 0.00001 2.62534 R6 2.03309 0.00000 0.00000 -0.00003 -0.00003 2.03306 R7 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R8 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R9 3.81817 0.00006 0.00000 -0.00011 -0.00011 3.81806 R10 2.62548 -0.00005 0.00000 -0.00014 -0.00014 2.62534 R11 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R12 2.03007 -0.00001 0.00000 -0.00005 -0.00005 2.03002 R13 2.62533 -0.00008 0.00000 0.00001 0.00001 2.62534 R14 2.03309 0.00000 0.00000 -0.00003 -0.00003 2.03306 R15 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R16 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 2.07698 -0.00003 0.00000 0.00010 0.00010 2.07708 A2 2.07487 0.00001 0.00000 -0.00012 -0.00012 2.07474 A3 1.77769 0.00002 0.00000 -0.00006 -0.00006 1.77762 A4 1.98629 0.00002 0.00000 0.00022 0.00022 1.98651 A5 1.75520 0.00000 0.00000 0.00009 0.00009 1.75528 A6 1.68353 -0.00003 0.00000 -0.00037 -0.00037 1.68316 A7 2.10362 -0.00004 0.00000 -0.00048 -0.00048 2.10314 A8 2.06259 0.00001 0.00000 0.00024 0.00024 2.06283 A9 2.06256 0.00002 0.00000 0.00026 0.00026 2.06283 A10 2.07715 -0.00003 0.00000 -0.00007 -0.00007 2.07707 A11 2.07516 0.00000 0.00000 -0.00042 -0.00042 2.07474 A12 1.77761 0.00000 0.00000 0.00002 0.00002 1.77762 A13 1.98649 0.00001 0.00000 0.00003 0.00003 1.98651 A14 1.75473 0.00004 0.00000 0.00055 0.00055 1.75528 A15 1.68289 0.00000 0.00000 0.00027 0.00027 1.68316 A16 1.77769 0.00002 0.00000 -0.00006 -0.00006 1.77762 A17 1.75520 0.00000 0.00000 0.00009 0.00009 1.75528 A18 1.68353 -0.00003 0.00000 -0.00037 -0.00037 1.68316 A19 2.07698 -0.00003 0.00000 0.00010 0.00010 2.07708 A20 2.07487 0.00001 0.00000 -0.00012 -0.00012 2.07474 A21 1.98629 0.00002 0.00000 0.00022 0.00022 1.98651 A22 2.10362 -0.00004 0.00000 -0.00048 -0.00048 2.10314 A23 2.06259 0.00001 0.00000 0.00024 0.00024 2.06283 A24 2.06256 0.00002 0.00000 0.00026 0.00026 2.06283 A25 1.77760 0.00000 0.00000 0.00002 0.00002 1.77762 A26 1.75473 0.00004 0.00000 0.00055 0.00055 1.75528 A27 1.68289 0.00000 0.00000 0.00027 0.00027 1.68316 A28 2.07715 -0.00003 0.00000 -0.00007 -0.00007 2.07707 A29 2.07516 0.00000 0.00000 -0.00042 -0.00042 2.07474 A30 1.98649 0.00001 0.00000 0.00003 0.00003 1.98651 D1 -3.10223 -0.00001 0.00000 -0.00045 -0.00045 -3.10268 D2 -0.31524 -0.00001 0.00000 -0.00033 -0.00033 -0.31556 D3 0.62591 -0.00002 0.00000 -0.00088 -0.00088 0.62503 D4 -2.87028 -0.00002 0.00000 -0.00075 -0.00075 -2.87104 D5 -1.19452 0.00000 0.00000 -0.00035 -0.00035 -1.19488 D6 1.59247 0.00000 0.00000 -0.00023 -0.00023 1.59224 D7 0.95873 0.00003 0.00000 0.00077 0.00077 0.95950 D8 3.10365 0.00001 0.00000 0.00088 0.00088 3.10454 D9 -1.15942 0.00002 0.00000 0.00103 0.00103 -1.15839 D10 3.10365 0.00001 0.00000 0.00088 0.00088 3.10454 D11 -1.03461 -0.00001 0.00000 0.00099 0.00099 -1.03362 D12 0.98550 0.00000 0.00000 0.00114 0.00114 0.98664 D13 -1.15942 0.00002 0.00000 0.00103 0.00103 -1.15839 D14 0.98550 0.00000 0.00000 0.00114 0.00114 0.98664 D15 3.00561 0.00001 0.00000 0.00129 0.00129 3.00690 D16 3.10186 0.00002 0.00000 0.00083 0.00083 3.10268 D17 -0.62502 -0.00002 0.00000 -0.00001 -0.00001 -0.62503 D18 1.19470 -0.00001 0.00000 0.00017 0.00017 1.19487 D19 0.31486 0.00002 0.00000 0.00071 0.00071 0.31556 D20 2.87117 -0.00002 0.00000 -0.00014 -0.00014 2.87103 D21 -1.59230 -0.00001 0.00000 0.00005 0.00005 -1.59224 D22 -0.95918 -0.00003 0.00000 -0.00032 -0.00032 -0.95950 D23 -3.10408 -0.00001 0.00000 -0.00045 -0.00045 -3.10453 D24 1.15906 -0.00003 0.00000 -0.00067 -0.00067 1.15839 D25 -3.10408 -0.00001 0.00000 -0.00045 -0.00045 -3.10453 D26 1.03420 0.00001 0.00000 -0.00058 -0.00058 1.03362 D27 -0.98584 -0.00001 0.00000 -0.00080 -0.00080 -0.98664 D28 1.15906 -0.00003 0.00000 -0.00067 -0.00067 1.15839 D29 -0.98584 -0.00001 0.00000 -0.00080 -0.00080 -0.98664 D30 -3.00588 -0.00003 0.00000 -0.00102 -0.00102 -3.00690 D31 -1.19452 0.00000 0.00000 -0.00035 -0.00035 -1.19488 D32 1.59247 0.00000 0.00000 -0.00022 -0.00022 1.59224 D33 -3.10223 -0.00001 0.00000 -0.00045 -0.00045 -3.10268 D34 -0.31524 -0.00001 0.00000 -0.00033 -0.00033 -0.31556 D35 0.62591 -0.00002 0.00000 -0.00088 -0.00088 0.62503 D36 -2.87028 -0.00002 0.00000 -0.00075 -0.00075 -2.87104 D37 1.19470 -0.00001 0.00000 0.00017 0.00017 1.19487 D38 3.10186 0.00002 0.00000 0.00083 0.00083 3.10268 D39 -0.62502 -0.00002 0.00000 -0.00001 -0.00001 -0.62503 D40 -1.59229 -0.00001 0.00000 0.00005 0.00005 -1.59224 D41 0.31486 0.00002 0.00000 0.00070 0.00070 0.31556 D42 2.87117 -0.00002 0.00000 -0.00014 -0.00014 2.87103 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001749 0.001800 YES RMS Displacement 0.000477 0.001200 YES Predicted change in Energy=-2.289076D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0743 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0205 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.3893 -DE/DX = -0.0001 ! ! R6 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R7 R(5,7) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(5,13) 2.0205 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.3893 -DE/DX = -0.0001 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0743 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3893 -DE/DX = -0.0001 ! ! R14 R(10,14) 1.0759 -DE/DX = 0.0 ! ! R15 R(13,15) 1.076 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0021 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8811 -DE/DX = 0.0 ! ! A3 A(2,1,9) 101.8539 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8062 -DE/DX = 0.0 ! ! A5 A(3,1,9) 100.5655 -DE/DX = 0.0 ! ! A6 A(4,1,9) 96.4593 -DE/DX = 0.0 ! ! A7 A(1,2,5) 120.5285 -DE/DX = 0.0 ! ! A8 A(1,2,6) 118.1778 -DE/DX = 0.0 ! ! A9 A(5,2,6) 118.1763 -DE/DX = 0.0 ! ! A10 A(2,5,7) 119.0117 -DE/DX = 0.0 ! ! A11 A(2,5,8) 118.8982 -DE/DX = 0.0 ! ! A12 A(2,5,13) 101.8493 -DE/DX = 0.0 ! ! A13 A(7,5,8) 113.8172 -DE/DX = 0.0 ! ! A14 A(7,5,13) 100.5388 -DE/DX = 0.0 ! ! A15 A(8,5,13) 96.4223 -DE/DX = 0.0 ! ! A16 A(1,9,10) 101.8539 -DE/DX = 0.0 ! ! A17 A(1,9,11) 100.5654 -DE/DX = 0.0 ! ! A18 A(1,9,12) 96.4594 -DE/DX = 0.0 ! ! A19 A(10,9,11) 119.0022 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8811 -DE/DX = 0.0 ! ! A21 A(11,9,12) 113.8062 -DE/DX = 0.0 ! ! A22 A(9,10,13) 120.5285 -DE/DX = 0.0 ! ! A23 A(9,10,14) 118.1778 -DE/DX = 0.0 ! ! A24 A(13,10,14) 118.1763 -DE/DX = 0.0 ! ! A25 A(5,13,10) 101.8492 -DE/DX = 0.0 ! ! A26 A(5,13,15) 100.5387 -DE/DX = 0.0 ! ! A27 A(5,13,16) 96.4224 -DE/DX = 0.0 ! ! A28 A(10,13,15) 119.0117 -DE/DX = 0.0 ! ! A29 A(10,13,16) 118.8981 -DE/DX = 0.0 ! ! A30 A(15,13,16) 113.8172 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -177.7447 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -18.0618 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 35.8621 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -164.455 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -68.4411 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 91.2418 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 54.9313 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 177.8263 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -66.43 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 177.8263 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -59.2788 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 56.4649 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -66.4301 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 56.4649 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) 172.2086 -DE/DX = 0.0 ! ! D16 D(1,2,5,7) 177.7233 -DE/DX = 0.0 ! ! D17 D(1,2,5,8) -35.8109 -DE/DX = 0.0 ! ! D18 D(1,2,5,13) 68.4513 -DE/DX = 0.0 ! ! D19 D(6,2,5,7) 18.04 -DE/DX = 0.0 ! ! D20 D(6,2,5,8) 164.5059 -DE/DX = 0.0 ! ! D21 D(6,2,5,13) -91.232 -DE/DX = 0.0 ! ! D22 D(2,5,13,10) -54.9572 -DE/DX = 0.0 ! ! D23 D(2,5,13,15) -177.8509 -DE/DX = 0.0 ! ! D24 D(2,5,13,16) 66.4094 -DE/DX = 0.0 ! ! D25 D(7,5,13,10) -177.8509 -DE/DX = 0.0 ! ! D26 D(7,5,13,15) 59.2554 -DE/DX = 0.0 ! ! D27 D(7,5,13,16) -56.4844 -DE/DX = 0.0 ! ! D28 D(8,5,13,10) 66.4094 -DE/DX = 0.0 ! ! D29 D(8,5,13,15) -56.4844 -DE/DX = 0.0 ! ! D30 D(8,5,13,16) -172.2241 -DE/DX = 0.0 ! ! D31 D(1,9,10,13) -68.4412 -DE/DX = 0.0 ! ! D32 D(1,9,10,14) 91.2416 -DE/DX = 0.0 ! ! D33 D(11,9,10,13) -177.7447 -DE/DX = 0.0 ! ! D34 D(11,9,10,14) -18.0618 -DE/DX = 0.0 ! ! D35 D(12,9,10,13) 35.8621 -DE/DX = 0.0 ! ! D36 D(12,9,10,14) -164.4551 -DE/DX = 0.0 ! ! D37 D(9,10,13,5) 68.4514 -DE/DX = 0.0 ! ! D38 D(9,10,13,15) 177.7233 -DE/DX = 0.0 ! ! D39 D(9,10,13,16) -35.8108 -DE/DX = 0.0 ! ! D40 D(14,10,13,5) -91.2318 -DE/DX = 0.0 ! ! D41 D(14,10,13,15) 18.0401 -DE/DX = 0.0 ! ! D42 D(14,10,13,16) 164.506 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RHF|3-21G|C6H10|TC1411|22-Oct-2013 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||fr ozen allyl opt 2||0,1|C,-0.9825137623,-1.20653214,0.2345761407|C,-1.40 5842054,-0.0001181289,-0.3091414324|H,-1.295789772,-2.1259239456,-0.22 84192267|H,-0.8527713062,-1.2790407292,1.2985139637|C,-0.9827120864,1. 2061934297,0.2347603011|H,-1.7750471851,-0.0000401393,-1.3196724201|H, -1.2957423711,2.1256996011,-0.2281511678|H,-0.8520934872,1.2785910666, 1.2985677507|C,0.9827439594,-1.2063392747,-0.2345711274|C,1.4058335598 ,0.000160269,0.3091424487|H,1.2961997596,-2.1256678554,0.2284280484|H, 0.8530176081,-1.2788769234,-1.2985089375|C,0.9824666308,1.2063859543,- 0.2347654126|H,1.7750356616,0.0003152687,1.3196745425|H,1.2953144414,2 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 12:14:41 2013.