Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11836. 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 13-Oct-2015 ****************************************** %chk=H:\Year 3 Computational\Transition States\Tutorial\chair_ts_freeze_AB.chk Default route: MaxDisk=10GB ---------------------------------------------- # opt=modredundant rhf/3-21g geom=connectivity ---------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.72943 0.09096 -1.21559 H 1.79467 0.20508 -1.31076 C -0.02767 1.28746 -1.0256 H 0.42811 2.2101 -1.00071 H -1.05801 1.27295 -1.10032 C 0.19637 -1.12688 -1.16043 H 0.79235 -2.00386 -1.34102 H -0.86096 -1.28338 -1.18873 C -0.72702 -0.13419 1.21349 H -1.79765 -0.15354 1.3145 C -0.05969 -1.26885 1.02001 H -0.55093 -2.22284 1.09337 H 1.00874 -1.30655 1.03675 C -0.11175 1.15442 1.16876 H -0.66939 2.01604 1.24811 H 0.91403 1.24832 1.24823 Add virtual bond connecting atoms C11 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H8 Dist= 4.44D+00. Add virtual bond connecting atoms H13 and C6 Dist= 4.44D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. The following ModRedundant input section has been read: B 6 11 2.2000 B B 6 11 F B 3 14 2.2000 B B 3 14 F Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000064 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 estimate D2E/DX2 ! ! R2 R(1,3) 1.4286 estimate D2E/DX2 ! ! R3 R(1,6) 1.3305 estimate D2E/DX2 ! ! R4 R(3,4) 1.0294 estimate D2E/DX2 ! ! R5 R(3,5) 1.0331 estimate D2E/DX2 ! ! R6 R(3,14) 2.2 Frozen ! ! R7 R(6,7) 1.0756 estimate D2E/DX2 ! ! R8 R(6,8) 1.0692 estimate D2E/DX2 ! ! R9 R(6,11) 2.2 Frozen ! ! R10 R(6,13) 2.3494 estimate D2E/DX2 ! ! R11 R(8,11) 2.3496 estimate D2E/DX2 ! ! R12 R(9,10) 1.0756 estimate D2E/DX2 ! ! R13 R(9,11) 1.3305 estimate D2E/DX2 ! ! R14 R(9,14) 1.4287 estimate D2E/DX2 ! ! R15 R(11,12) 1.0755 estimate D2E/DX2 ! ! R16 R(11,13) 1.0692 estimate D2E/DX2 ! ! R17 R(14,15) 1.0294 estimate D2E/DX2 ! ! R18 R(14,16) 1.0331 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.601 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.8399 estimate D2E/DX2 ! ! A3 A(3,1,6) 123.2821 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.2819 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.4729 estimate D2E/DX2 ! ! A6 A(1,3,14) 95.8687 estimate D2E/DX2 ! ! A7 A(4,3,5) 117.1239 estimate D2E/DX2 ! ! A8 A(4,3,14) 92.6944 estimate D2E/DX2 ! ! A9 A(5,3,14) 91.9008 estimate D2E/DX2 ! ! A10 A(1,6,7) 121.1534 estimate D2E/DX2 ! ! A11 A(1,6,8) 121.9415 estimate D2E/DX2 ! ! A12 A(1,6,11) 98.4407 estimate D2E/DX2 ! ! A13 A(1,6,13) 88.2946 estimate D2E/DX2 ! ! A14 A(7,6,8) 115.0967 estimate D2E/DX2 ! ! A15 A(7,6,11) 100.2695 estimate D2E/DX2 ! ! A16 A(7,6,13) 84.4376 estimate D2E/DX2 ! ! A17 A(8,6,13) 110.8237 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.84 estimate D2E/DX2 ! ! A19 A(10,9,14) 116.6063 estimate D2E/DX2 ! ! A20 A(11,9,14) 123.2744 estimate D2E/DX2 ! ! A21 A(6,11,9) 98.4804 estimate D2E/DX2 ! ! A22 A(6,11,12) 100.2531 estimate D2E/DX2 ! ! A23 A(8,11,9) 88.3343 estimate D2E/DX2 ! ! A24 A(8,11,12) 84.4262 estimate D2E/DX2 ! ! A25 A(8,11,13) 110.8098 estimate D2E/DX2 ! ! A26 A(9,11,12) 121.1594 estimate D2E/DX2 ! ! A27 A(9,11,13) 121.937 estimate D2E/DX2 ! ! A28 A(12,11,13) 115.091 estimate D2E/DX2 ! ! A29 A(3,14,9) 95.8678 estimate D2E/DX2 ! ! A30 A(3,14,15) 92.6922 estimate D2E/DX2 ! ! A31 A(3,14,16) 91.9076 estimate D2E/DX2 ! ! A32 A(9,14,15) 121.2822 estimate D2E/DX2 ! ! A33 A(9,14,16) 120.4757 estimate D2E/DX2 ! ! A34 A(15,14,16) 117.12 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 1.1656 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 168.7123 estimate D2E/DX2 ! ! D3 D(2,1,3,14) -95.5964 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 175.098 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -17.3553 estimate D2E/DX2 ! ! D6 D(6,1,3,14) 78.336 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -8.3032 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -172.2363 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 99.1729 estimate D2E/DX2 ! ! D10 D(2,1,6,13) 74.1513 estimate D2E/DX2 ! ! D11 D(3,1,6,7) 177.952 estimate D2E/DX2 ! ! D12 D(3,1,6,8) 14.019 estimate D2E/DX2 ! ! D13 D(3,1,6,11) -74.5718 estimate D2E/DX2 ! ! D14 D(3,1,6,13) -99.5934 estimate D2E/DX2 ! ! D15 D(1,3,14,9) -57.376 estimate D2E/DX2 ! ! D16 D(1,3,14,15) -179.2058 estimate D2E/DX2 ! ! D17 D(1,3,14,16) 63.5245 estimate D2E/DX2 ! ! D18 D(4,3,14,9) -179.206 estimate D2E/DX2 ! ! D19 D(4,3,14,15) 58.9642 estimate D2E/DX2 ! ! D20 D(4,3,14,16) -58.3054 estimate D2E/DX2 ! ! D21 D(5,3,14,9) 63.5208 estimate D2E/DX2 ! ! D22 D(5,3,14,15) -58.309 estimate D2E/DX2 ! ! D23 D(5,3,14,16) -175.5786 estimate D2E/DX2 ! ! D24 D(1,6,11,9) 52.5247 estimate D2E/DX2 ! ! D25 D(1,6,11,12) 176.4838 estimate D2E/DX2 ! ! D26 D(7,6,11,9) 176.4697 estimate D2E/DX2 ! ! D27 D(7,6,11,12) -59.5712 estimate D2E/DX2 ! ! D28 D(8,7,12,6) -34.5135 estimate D2E/DX2 ! ! D29 D(6,8,11,12) -125.9485 estimate D2E/DX2 ! ! D30 D(10,9,11,6) 99.169 estimate D2E/DX2 ! ! D31 D(10,9,11,8) 74.1486 estimate D2E/DX2 ! ! D32 D(10,9,11,12) -8.3163 estimate D2E/DX2 ! ! D33 D(10,9,11,13) -172.2303 estimate D2E/DX2 ! ! D34 D(14,9,11,6) -74.5511 estimate D2E/DX2 ! ! D35 D(14,9,11,8) -99.5715 estimate D2E/DX2 ! ! D36 D(14,9,11,12) 177.9636 estimate D2E/DX2 ! ! D37 D(14,9,11,13) 14.0496 estimate D2E/DX2 ! ! D38 D(10,9,14,3) -95.6141 estimate D2E/DX2 ! ! D39 D(10,9,14,15) 1.1449 estimate D2E/DX2 ! ! D40 D(10,9,14,16) 168.6867 estimate D2E/DX2 ! ! D41 D(11,9,14,3) 78.2942 estimate D2E/DX2 ! ! D42 D(11,9,14,15) 175.0532 estimate D2E/DX2 ! ! D43 D(11,9,14,16) -17.405 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729425 0.090957 -1.215588 2 1 0 1.794669 0.205079 -1.310760 3 6 0 -0.027674 1.287463 -1.025603 4 1 0 0.428110 2.210101 -1.000715 5 1 0 -1.058011 1.272945 -1.100315 6 6 0 0.196368 -1.126879 -1.160425 7 1 0 0.792354 -2.003857 -1.341014 8 1 0 -0.860958 -1.283382 -1.188732 9 6 0 -0.727018 -0.134191 1.213492 10 1 0 -1.797652 -0.153543 1.314495 11 6 0 -0.059686 -1.268850 1.020008 12 1 0 -0.550931 -2.222836 1.093367 13 1 0 1.008743 -1.306551 1.036749 14 6 0 -0.111748 1.154419 1.168760 15 1 0 -0.669389 2.016036 1.248111 16 1 0 0.914026 1.248324 1.248234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075559 0.000000 3 C 1.428607 2.138645 0.000000 4 H 2.151216 2.446165 1.029378 0.000000 5 H 2.145998 3.053262 1.033144 1.759755 0.000000 6 C 1.330533 2.085972 2.428460 3.348828 2.708548 7 H 2.099509 2.425891 3.406569 4.243338 3.770838 8 H 2.102105 3.046763 2.707437 3.728467 2.565435 9 C 2.841187 3.584111 2.742941 3.425308 2.728240 10 H 3.584302 4.463782 3.268850 3.987610 2.900560 11 C 2.733068 3.323188 3.274184 4.052698 3.457332 12 H 3.510587 4.144446 4.133525 4.999463 4.158108 13 H 2.665346 2.900604 3.472227 4.105512 3.936028 14 C 2.742925 3.268592 2.200000 2.472354 2.461334 15 H 3.425262 3.987351 2.472325 2.509857 2.493655 16 H 2.728368 2.900404 2.461435 2.493772 3.066792 6 7 8 9 10 6 C 0.000000 7 H 1.075594 0.000000 8 H 1.069220 1.809893 0.000000 9 C 2.733779 3.511358 2.666319 0.000000 10 H 3.323962 4.145301 2.901737 1.075563 0.000000 11 C 2.200001 2.615460 2.349633 1.330495 2.085943 12 H 2.615177 2.789010 2.487301 2.099494 2.425940 13 H 2.349427 2.487331 2.906731 2.102030 3.046707 14 C 3.274807 4.134135 3.473033 1.428661 2.138756 15 H 4.053208 4.999980 4.106222 2.151278 2.446316 16 H 3.458071 4.158808 3.936864 2.146061 3.053329 11 12 13 14 15 11 C 0.000000 12 H 1.075543 0.000000 13 H 1.069225 1.809797 0.000000 14 C 2.428388 3.406525 2.707268 0.000000 15 H 3.348768 4.243350 3.728322 1.029390 0.000000 16 H 2.708572 3.770813 2.565362 1.033124 1.759712 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 1.387794 -0.019601 0.303049 2 1 0 1.824896 0.028709 1.284596 3 6 0 1.053397 1.226536 -0.310334 4 1 0 1.241261 2.121942 0.161444 5 1 0 0.795159 1.265878 -1.309910 6 6 0 1.078433 -1.200348 -0.226527 7 1 0 1.375676 -2.118370 0.248642 8 1 0 0.757527 -1.298375 -1.241732 9 6 0 -1.388007 -0.023752 -0.302968 10 1 0 -1.825518 0.023038 -1.284410 11 6 0 -1.074413 -1.203381 0.226515 12 1 0 -1.368689 -2.122447 -0.248367 13 1 0 -0.753012 -1.300219 1.241683 14 6 0 -1.057259 1.223502 0.310250 15 1 0 -1.247705 2.118292 -0.161688 16 1 0 -0.799262 1.263821 1.309829 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5435663 3.8099890 2.3803865 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9527470115 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.594083865 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0005 ********************************************************************** 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 -- -11.16878 -11.16805 -11.15821 -11.15755 -11.15170 Alpha occ. eigenvalues -- -11.15161 -1.09500 -1.03833 -0.95129 -0.88211 Alpha occ. eigenvalues -- -0.76542 -0.75146 -0.65939 -0.64351 -0.61434 Alpha occ. eigenvalues -- -0.58658 -0.54654 -0.53104 -0.49758 -0.48880 Alpha occ. eigenvalues -- -0.48099 -0.30545 -0.28798 Alpha virt. eigenvalues -- 0.14874 0.18264 0.28126 0.28942 0.31043 Alpha virt. eigenvalues -- 0.31290 0.33418 0.34378 0.37912 0.38009 Alpha virt. eigenvalues -- 0.39276 0.39647 0.42076 0.53078 0.55098 Alpha virt. eigenvalues -- 0.59606 0.60008 0.85790 0.88022 0.90222 Alpha virt. eigenvalues -- 0.93768 0.98140 0.99765 1.03654 1.06462 Alpha virt. eigenvalues -- 1.07080 1.09253 1.11710 1.15400 1.18300 Alpha virt. eigenvalues -- 1.23208 1.31090 1.32655 1.33024 1.36580 Alpha virt. eigenvalues -- 1.37401 1.38869 1.41957 1.43452 1.45175 Alpha virt. eigenvalues -- 1.51253 1.56855 1.60637 1.63245 1.72585 Alpha virt. eigenvalues -- 1.77414 1.85977 2.01110 2.24569 2.26806 Alpha virt. eigenvalues -- 2.68651 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.279537 0.406627 0.432297 -0.043136 -0.047471 0.463483 2 H 0.406627 0.457609 -0.037440 -0.001071 0.001823 -0.041595 3 C 0.432297 -0.037440 5.305711 0.389389 0.397358 -0.101367 4 H -0.043136 -0.001071 0.389389 0.454421 -0.023210 0.002689 5 H -0.047471 0.001823 0.397358 -0.023210 0.450909 0.002189 6 C 0.463483 -0.041595 -0.101367 0.002689 0.002189 5.348075 7 H -0.049798 -0.002333 0.002838 -0.000054 -0.000027 0.395761 8 H -0.052980 0.002156 0.000510 0.000025 0.001466 0.406195 9 C -0.046414 0.000115 -0.038283 0.000810 -0.003725 -0.042232 10 H 0.000113 0.000003 0.000391 -0.000009 0.000303 0.000002 11 C -0.042300 0.000003 -0.015865 0.000135 0.000293 0.033674 12 H 0.000729 -0.000006 0.000099 0.000000 -0.000004 -0.004339 13 H -0.006402 0.000357 0.000447 0.000000 0.000006 -0.015911 14 C -0.038259 0.000390 0.116008 -0.008227 -0.011702 -0.015844 15 H 0.000810 -0.000009 -0.008227 -0.000267 -0.000343 0.000135 16 H -0.003729 0.000303 -0.011701 -0.000342 0.000735 0.000291 7 8 9 10 11 12 1 C -0.049798 -0.052980 -0.046414 0.000113 -0.042300 0.000729 2 H -0.002333 0.002156 0.000115 0.000003 0.000003 -0.000006 3 C 0.002838 0.000510 -0.038283 0.000391 -0.015865 0.000099 4 H -0.000054 0.000025 0.000810 -0.000009 0.000135 0.000000 5 H -0.000027 0.001466 -0.003725 0.000303 0.000293 -0.000004 6 C 0.395761 0.406195 -0.042232 0.000002 0.033674 -0.004339 7 H 0.465997 -0.022203 0.000728 -0.000006 -0.004331 -0.000093 8 H -0.022203 0.456884 -0.006376 0.000356 -0.015888 -0.000678 9 C 0.000728 -0.006376 5.279496 0.406632 0.463486 -0.049782 10 H -0.000006 0.000356 0.406632 0.457617 -0.041602 -0.002333 11 C -0.004331 -0.015888 0.463486 -0.041602 5.348107 0.395762 12 H -0.000093 -0.000678 -0.049782 -0.002333 0.395762 0.465986 13 H -0.000677 0.000995 -0.052993 0.002158 0.406214 -0.022210 14 C 0.000098 0.000447 0.432315 -0.037428 -0.101402 0.002839 15 H 0.000000 0.000000 -0.043128 -0.001071 0.002691 -0.000054 16 H -0.000004 0.000006 -0.047459 0.001822 0.002189 -0.000027 13 14 15 16 1 C -0.006402 -0.038259 0.000810 -0.003729 2 H 0.000357 0.000390 -0.000009 0.000303 3 C 0.000447 0.116008 -0.008227 -0.011701 4 H 0.000000 -0.008227 -0.000267 -0.000342 5 H 0.000006 -0.011702 -0.000343 0.000735 6 C -0.015911 -0.015844 0.000135 0.000291 7 H -0.000677 0.000098 0.000000 -0.000004 8 H 0.000995 0.000447 0.000000 0.000006 9 C -0.052993 0.432315 -0.043128 -0.047459 10 H 0.002158 -0.037428 -0.001071 0.001822 11 C 0.406214 -0.101402 0.002691 0.002189 12 H -0.022210 0.002839 -0.000054 -0.000027 13 H 0.456950 0.000510 0.000025 0.001467 14 C 0.000510 5.305658 0.389374 0.397353 15 H 0.000025 0.389374 0.454439 -0.023218 16 H 0.001467 0.397353 -0.023218 0.450914 Mulliken charges: 1 1 C -0.253108 2 H 0.213067 3 C -0.432166 4 H 0.228846 5 H 0.231399 6 C -0.431207 7 H 0.214103 8 H 0.229085 9 C -0.253189 10 H 0.213052 11 C -0.431166 12 H 0.214111 13 H 0.229063 14 C -0.432133 15 H 0.228843 16 H 0.231399 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040041 3 C 0.028079 6 C 0.011981 9 C -0.040137 11 C 0.012009 14 C 0.028110 Electronic spatial extent (au): = 583.2156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.2215 Z= 0.0002 Tot= 0.2215 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4573 YY= -35.1387 ZZ= -36.7575 XY= -0.0153 XZ= 2.6353 YZ= 0.0046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6728 YY= 3.6458 ZZ= 2.0270 XY= -0.0153 XZ= 2.6353 YZ= 0.0046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= 0.9080 ZZZ= 0.0003 XYY= 0.0007 XXY= 0.0559 XXZ= 0.0001 XZZ= 0.0002 YZZ= 0.3650 YYZ= -0.0014 XYZ= -0.3445 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.9333 YYYY= -304.5374 ZZZZ= -86.7712 XXXY= -0.0888 XXXZ= 16.0712 YYYX= -0.0461 YYYZ= 0.0237 ZZZX= 4.4102 ZZZY= 0.0096 XXYY= -116.2609 XXZZ= -77.0103 YYZZ= -68.3070 XXYZ= 0.0094 YYXZ= 5.1086 ZZXY= -0.0074 N-N= 2.299527470115D+02 E-N=-9.984072980619D+02 KE= 2.314770141988D+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 0.000096034 0.058707402 -0.025639292 2 1 0.000695183 -0.001144264 0.002906940 3 6 0.030613883 -0.059941650 0.045722472 4 1 0.017835940 0.033086580 -0.010523657 5 1 -0.031929534 -0.000421529 -0.010876465 6 6 -0.015790858 -0.031613825 -0.000304513 7 1 -0.000432654 0.000835655 0.001738528 8 1 -0.000833362 0.000952562 -0.010052970 9 6 -0.006598035 0.054974920 0.032216161 10 1 -0.000576773 -0.000858249 -0.003026788 11 6 0.019338594 -0.029496238 -0.003232190 12 1 0.000297800 0.001046736 -0.001610766 13 1 0.000783305 -0.000141551 0.010102939 14 6 -0.023960735 -0.057317720 -0.052561300 15 1 -0.021400858 0.029392804 0.014185176 16 1 0.031862068 0.001938367 0.010955726 ------------------------------------------------------------------- Cartesian Forces: Max 0.059941650 RMS 0.024795427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037298592 RMS 0.010070103 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01125 0.02435 0.02467 0.03125 0.03533 Eigenvalues --- 0.04023 0.04507 0.04900 0.05062 0.05734 Eigenvalues --- 0.06230 0.06653 0.07656 0.08045 0.08131 Eigenvalues --- 0.08133 0.08624 0.09004 0.10034 0.12296 Eigenvalues --- 0.13171 0.15257 0.15718 0.15902 0.16030 Eigenvalues --- 0.20966 0.31589 0.33985 0.36132 0.36536 Eigenvalues --- 0.36536 0.36537 0.38679 0.39838 0.42305 Eigenvalues --- 0.42308 0.42873 0.42875 0.55967 0.57674 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.80466121D-02 EMin= 1.12536125D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03437020 RMS(Int)= 0.00170800 Iteration 2 RMS(Cart)= 0.00134565 RMS(Int)= 0.00110414 Iteration 3 RMS(Cart)= 0.00000447 RMS(Int)= 0.00110413 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110413 Iteration 1 RMS(Cart)= 0.00005204 RMS(Int)= 0.00002593 Iteration 2 RMS(Cart)= 0.00001197 RMS(Int)= 0.00002869 Iteration 3 RMS(Cart)= 0.00000562 RMS(Int)= 0.00003168 Iteration 4 RMS(Cart)= 0.00000280 RMS(Int)= 0.00003347 Iteration 5 RMS(Cart)= 0.00000140 RMS(Int)= 0.00003443 Iteration 6 RMS(Cart)= 0.00000070 RMS(Int)= 0.00003493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03251 0.00031 0.00000 0.00079 0.00079 2.03330 R2 2.69968 -0.02605 0.00000 -0.06420 -0.06424 2.63544 R3 2.51434 0.03259 0.00000 0.05577 0.05582 2.57016 R4 1.94524 0.03730 0.00000 0.08165 0.08165 2.02690 R5 1.95236 0.03264 0.00000 0.07235 0.07235 2.02471 R6 4.15740 -0.01113 0.00000 0.00000 0.00000 4.15740 R7 2.03258 -0.00120 0.00000 -0.00309 -0.00308 2.02950 R8 2.02053 -0.00218 0.00000 -0.00352 -0.00342 2.01711 R9 4.15740 0.00348 0.00000 0.00000 -0.00001 4.15739 R10 4.43977 0.00801 0.00000 0.07189 0.07191 4.51168 R11 4.44016 0.00800 0.00000 0.07170 0.07171 4.51187 R12 2.03252 0.00031 0.00000 0.00078 0.00078 2.03329 R13 2.51427 0.03263 0.00000 0.05585 0.05588 2.57015 R14 2.69978 -0.02607 0.00000 -0.06423 -0.06428 2.63549 R15 2.03248 -0.00117 0.00000 -0.00299 -0.00298 2.02950 R16 2.02054 -0.00217 0.00000 -0.00352 -0.00341 2.01713 R17 1.94527 0.03729 0.00000 0.08164 0.08164 2.02690 R18 1.95232 0.03265 0.00000 0.07238 0.07238 2.02471 A1 2.03507 0.00213 0.00000 0.01199 0.01153 2.04660 A2 2.09160 -0.00031 0.00000 0.00031 0.00000 2.09160 A3 2.15168 -0.00219 0.00000 -0.01790 -0.01881 2.13287 A4 2.11677 -0.00457 0.00000 -0.01828 -0.02258 2.09419 A5 2.10265 0.00115 0.00000 -0.01163 -0.01497 2.08768 A6 1.67322 0.00723 0.00000 0.03548 0.03647 1.70970 A7 2.04420 0.00077 0.00000 -0.00067 -0.00520 2.03900 A8 1.61782 0.00634 0.00000 0.07267 0.07267 1.69049 A9 1.60397 -0.00113 0.00000 0.03694 0.03720 1.64117 A10 2.11453 0.00132 0.00000 -0.00473 -0.00483 2.10970 A11 2.12828 -0.00110 0.00000 -0.00674 -0.00745 2.12083 A12 1.71811 -0.00232 0.00000 0.01687 0.01642 1.73453 A13 1.54103 -0.00117 0.00000 0.01054 0.01064 1.55167 A14 2.00882 -0.00030 0.00000 -0.00006 -0.00031 2.00851 A15 1.75003 -0.00040 0.00000 -0.01246 -0.01217 1.73786 A16 1.47371 0.00022 0.00000 -0.00205 -0.00200 1.47171 A17 1.93424 0.00170 0.00000 0.03341 0.03331 1.96755 A18 2.09160 -0.00030 0.00000 0.00032 0.00003 2.09163 A19 2.03516 0.00212 0.00000 0.01188 0.01144 2.04660 A20 2.15155 -0.00218 0.00000 -0.01780 -0.01873 2.13282 A21 1.71881 -0.00235 0.00000 0.01642 0.01602 1.73483 A22 1.74975 -0.00042 0.00000 -0.01179 -0.01161 1.73814 A23 1.54172 -0.00124 0.00000 0.01044 0.01050 1.55223 A24 1.47352 0.00026 0.00000 -0.00203 -0.00197 1.47155 A25 1.93400 0.00170 0.00000 0.03353 0.03342 1.96741 A26 2.11463 0.00138 0.00000 -0.00559 -0.00557 2.10906 A27 2.12820 -0.00099 0.00000 -0.00754 -0.00804 2.12016 A28 2.00872 -0.00046 0.00000 0.00154 0.00097 2.00969 A29 1.67321 0.00723 0.00000 0.03563 0.03659 1.70980 A30 1.61778 0.00634 0.00000 0.07265 0.07266 1.69045 A31 1.60409 -0.00112 0.00000 0.03690 0.03716 1.64125 A32 2.11677 -0.00457 0.00000 -0.01830 -0.02260 2.09417 A33 2.10270 0.00115 0.00000 -0.01167 -0.01501 2.08768 A34 2.04413 0.00077 0.00000 -0.00064 -0.00517 2.03895 D1 0.02034 0.00860 0.00000 0.10768 0.10704 0.12738 D2 2.94458 -0.00583 0.00000 -0.05998 -0.05915 2.88544 D3 -1.66847 -0.00261 0.00000 0.00276 0.00336 -1.66511 D4 3.05604 0.00461 0.00000 0.04672 0.04592 3.10196 D5 -0.30291 -0.00982 0.00000 -0.12094 -0.12026 -0.42317 D6 1.36722 -0.00660 0.00000 -0.05820 -0.05775 1.30947 D7 -0.14492 -0.00085 0.00000 -0.02613 -0.02585 -0.17077 D8 -3.00609 -0.00047 0.00000 0.02406 0.02408 -2.98201 D9 1.73089 -0.00246 0.00000 -0.03146 -0.03124 1.69965 D10 1.29418 -0.00146 0.00000 -0.02154 -0.02122 1.27296 D11 3.10585 0.00313 0.00000 0.03610 0.03617 -3.14117 D12 0.24468 0.00351 0.00000 0.08629 0.08611 0.33078 D13 -1.30152 0.00152 0.00000 0.03076 0.03078 -1.27074 D14 -1.73823 0.00252 0.00000 0.04069 0.04080 -1.69743 D15 -1.00140 -0.00451 0.00000 0.00059 0.00181 -0.99959 D16 -3.12773 -0.00170 0.00000 0.00396 0.00448 -3.12325 D17 1.10871 -0.00279 0.00000 -0.00247 -0.00220 1.10651 D18 -3.12773 -0.00170 0.00000 0.00395 0.00448 -3.12326 D19 1.02912 0.00111 0.00000 0.00732 0.00715 1.03627 D20 -1.01762 0.00002 0.00000 0.00089 0.00047 -1.01716 D21 1.10865 -0.00279 0.00000 -0.00245 -0.00218 1.10647 D22 -1.01768 0.00003 0.00000 0.00092 0.00049 -1.01719 D23 -3.06442 -0.00106 0.00000 -0.00550 -0.00619 -3.07061 D24 0.91673 -0.00162 0.00000 0.01429 0.01459 0.93132 D25 3.08022 -0.00103 0.00000 0.01004 0.01018 3.09041 D26 3.07998 -0.00108 0.00000 0.01090 0.01093 3.09090 D27 -1.03971 -0.00049 0.00000 0.00664 0.00652 -1.03319 D28 -0.60237 -0.00014 0.00000 0.00103 0.00093 -0.60144 D29 -2.19822 -0.00024 0.00000 0.01566 0.01513 -2.18309 D30 1.73083 -0.00247 0.00000 -0.03126 -0.03107 1.69976 D31 1.29414 -0.00144 0.00000 -0.02148 -0.02117 1.27297 D32 -0.14515 -0.00083 0.00000 -0.02612 -0.02583 -0.17098 D33 -3.00599 -0.00047 0.00000 0.02400 0.02401 -2.98197 D34 -1.30116 0.00151 0.00000 0.03072 0.03072 -1.27044 D35 -1.73785 0.00253 0.00000 0.04050 0.04062 -1.69723 D36 3.10605 0.00314 0.00000 0.03586 0.03596 -3.14118 D37 0.24521 0.00351 0.00000 0.08598 0.08580 0.33101 D38 -1.66878 -0.00260 0.00000 0.00287 0.00346 -1.66532 D39 0.01998 0.00861 0.00000 0.10784 0.10719 0.12718 D40 2.94414 -0.00582 0.00000 -0.05990 -0.05907 2.88507 D41 1.36649 -0.00658 0.00000 -0.05786 -0.05742 1.30907 D42 3.05525 0.00462 0.00000 0.04712 0.04631 3.10156 D43 -0.30377 -0.00980 0.00000 -0.12063 -0.11995 -0.42373 Item Value Threshold Converged? Maximum Force 0.037299 0.000450 NO RMS Force 0.010087 0.000300 NO Maximum Displacement 0.128520 0.001800 NO RMS Displacement 0.034927 0.001200 NO Predicted change in Energy=-1.632063D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734278 0.109868 -1.248569 2 1 0 1.801302 0.215090 -1.338624 3 6 0 -0.005565 1.270848 -1.025610 4 1 0 0.474803 2.228948 -1.067245 5 1 0 -1.068009 1.256257 -1.163299 6 6 0 0.181389 -1.129750 -1.162246 7 1 0 0.771338 -2.009810 -1.337886 8 1 0 -0.874722 -1.274678 -1.216903 9 6 0 -0.733646 -0.120137 1.248227 10 1 0 -1.805073 -0.147837 1.343073 11 6 0 -0.044323 -1.270465 1.021615 12 1 0 -0.529958 -2.225908 1.090063 13 1 0 1.021783 -1.299317 1.065991 14 6 0 -0.131796 1.135307 1.166579 15 1 0 -0.717493 2.021335 1.316120 16 1 0 0.926318 1.225484 1.308777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075976 0.000000 3 C 1.394615 2.115980 0.000000 4 H 2.142593 2.426700 1.072587 0.000000 5 H 2.137689 3.057403 1.071428 1.826369 0.000000 6 C 1.360069 2.112776 2.411740 3.372828 2.693329 7 H 2.121883 2.451736 3.385825 4.257729 3.752449 8 H 2.122934 3.065180 2.696614 3.757527 2.538871 9 C 2.905459 3.637327 2.763201 3.512829 2.796734 10 H 3.637488 4.508787 3.295688 4.081247 2.965913 11 C 2.768623 3.344239 3.263572 4.108372 3.493723 12 H 3.538833 4.158337 4.120480 5.050669 4.182416 13 H 2.725004 2.946736 3.469292 4.159151 3.983456 14 C 2.763069 3.295408 2.200000 2.560075 2.513853 15 H 3.512688 4.080995 2.560034 2.673032 2.618344 16 H 2.796694 2.965675 2.513927 2.618451 3.176389 6 7 8 9 10 6 C 0.000000 7 H 1.073963 0.000000 8 H 1.067409 1.806812 0.000000 9 C 2.768932 3.538902 2.725754 0.000000 10 H 3.344668 4.158411 2.947677 1.075973 0.000000 11 C 2.199998 2.603686 2.387581 1.360064 2.112787 12 H 2.603934 2.763152 2.519085 2.121503 2.451185 13 H 2.387478 2.519157 2.967986 2.122547 3.064930 14 C 3.263739 4.120651 3.470008 1.394644 2.116002 15 H 4.108482 5.050792 4.159883 2.142609 2.426698 16 H 3.493994 4.182819 3.984170 2.137720 3.057399 11 12 13 14 15 11 C 0.000000 12 H 1.073964 0.000000 13 H 1.067419 1.807498 0.000000 14 C 2.411722 3.385580 2.695970 0.000000 15 H 3.372808 4.257387 3.756910 1.072590 0.000000 16 H 2.693393 3.752424 2.538243 1.071428 1.826348 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 1.421281 -0.003916 0.300343 2 1 0 1.851688 0.035158 1.285709 3 6 0 1.061283 1.208177 -0.288031 4 1 0 1.322696 2.133426 0.187387 5 1 0 0.854361 1.245946 -1.338609 6 6 0 1.074070 -1.203039 -0.239415 7 1 0 1.362445 -2.123883 0.232053 8 1 0 0.781085 -1.290713 -1.262075 9 6 0 -1.421424 -0.004792 -0.300256 10 1 0 -1.852083 0.033929 -1.285524 11 6 0 -1.073171 -1.203612 0.239487 12 1 0 -1.361416 -2.124355 -0.232260 13 1 0 -0.780011 -1.290309 1.262191 14 6 0 -1.061989 1.207598 0.287917 15 1 0 -1.323896 2.132632 -0.187650 16 1 0 -0.855172 1.245674 1.338505 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5793706 3.7175182 2.3546820 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6938789292 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= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_freeze_AB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000228 0.000621 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=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) = -231.611103299 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001355555 0.017214965 -0.014046904 2 1 0.000202173 -0.002622175 0.002587798 3 6 0.005057835 -0.008860154 0.026745880 4 1 -0.001319460 0.001083867 -0.004565068 5 1 -0.000021697 0.002060245 -0.002139515 6 6 -0.003943616 -0.011084450 0.007768321 7 1 0.000336141 0.000122140 0.000092612 8 1 -0.002556058 0.001413687 -0.008395649 9 6 -0.000528295 0.015565604 0.015900761 10 1 0.000075448 -0.002306114 -0.002879950 11 6 0.005069987 -0.009492025 -0.008915443 12 1 -0.000238302 0.000048738 -0.000092854 13 1 0.002410252 0.000587878 0.008513218 14 6 -0.004213526 -0.006206479 -0.027603310 15 1 0.001219741 0.000688566 0.004677239 16 1 -0.000195068 0.001785707 0.002352861 ------------------------------------------------------------------- Cartesian Forces: Max 0.027603310 RMS 0.008257406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012691518 RMS 0.002586902 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.70D-02 DEPred=-1.63D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.11D-01 DXNew= 5.0454D-01 1.2335D+00 Trust test= 1.04D+00 RLast= 4.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01091 0.02436 0.02454 0.03101 0.03549 Eigenvalues --- 0.03798 0.04648 0.04931 0.05206 0.05947 Eigenvalues --- 0.06250 0.06917 0.07552 0.07890 0.07995 Eigenvalues --- 0.08112 0.08493 0.09292 0.10116 0.12240 Eigenvalues --- 0.13400 0.15086 0.15558 0.15730 0.16030 Eigenvalues --- 0.20905 0.31366 0.33721 0.36118 0.36534 Eigenvalues --- 0.36536 0.36538 0.38628 0.38840 0.42307 Eigenvalues --- 0.42543 0.42874 0.46075 0.55213 0.56129 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.25281316D-03 EMin= 1.09122678D-02 Quartic linear search produced a step of 0.31198. Iteration 1 RMS(Cart)= 0.02699746 RMS(Int)= 0.00115286 Iteration 2 RMS(Cart)= 0.00065597 RMS(Int)= 0.00094083 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00094083 Iteration 1 RMS(Cart)= 0.00005959 RMS(Int)= 0.00003491 Iteration 2 RMS(Cart)= 0.00001624 RMS(Int)= 0.00003878 Iteration 3 RMS(Cart)= 0.00000774 RMS(Int)= 0.00004299 Iteration 4 RMS(Cart)= 0.00000384 RMS(Int)= 0.00004549 Iteration 5 RMS(Cart)= 0.00000191 RMS(Int)= 0.00004681 Iteration 6 RMS(Cart)= 0.00000095 RMS(Int)= 0.00004749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03330 -0.00027 0.00025 -0.00115 -0.00090 2.03240 R2 2.63544 -0.00445 -0.02004 0.00081 -0.01934 2.61610 R3 2.57016 0.00960 0.01741 0.00816 0.02571 2.59587 R4 2.02690 0.00055 0.02547 -0.01805 0.00742 2.03432 R5 2.02471 0.00027 0.02257 -0.01666 0.00591 2.03062 R6 4.15740 -0.01269 0.00000 0.00000 0.00000 4.15740 R7 2.02950 0.00009 -0.00096 0.00100 -0.00001 2.02949 R8 2.01711 0.00056 -0.00107 0.00180 0.00108 2.01819 R9 4.15739 -0.00250 0.00000 0.00000 0.00000 4.15739 R10 4.51168 0.00408 0.02243 0.10476 0.12716 4.63885 R11 4.51187 0.00405 0.02237 0.10478 0.12720 4.63907 R12 2.03329 -0.00027 0.00024 -0.00113 -0.00089 2.03240 R13 2.57015 0.00967 0.01743 0.00826 0.02580 2.59594 R14 2.63549 -0.00445 -0.02006 0.00077 -0.01943 2.61607 R15 2.02950 0.00006 -0.00093 0.00093 -0.00001 2.02949 R16 2.01713 0.00056 -0.00107 0.00174 0.00098 2.01811 R17 2.02690 0.00055 0.02547 -0.01805 0.00742 2.03432 R18 2.02471 0.00027 0.02258 -0.01666 0.00592 2.03062 A1 2.04660 0.00227 0.00360 0.01241 0.01475 2.06136 A2 2.09160 -0.00249 0.00000 -0.02497 -0.02561 2.06599 A3 2.13287 -0.00010 -0.00587 0.00436 -0.00269 2.13018 A4 2.09419 -0.00058 -0.00704 0.00366 -0.00662 2.08757 A5 2.08768 0.00012 -0.00467 0.00246 -0.00460 2.08308 A6 1.70970 0.00276 0.01138 0.01494 0.02678 1.73647 A7 2.03900 -0.00119 -0.00162 -0.02432 -0.02890 2.01010 A8 1.69049 0.00183 0.02267 0.02715 0.04936 1.73985 A9 1.64117 -0.00022 0.01161 0.00591 0.01777 1.65895 A10 2.10970 0.00041 -0.00151 -0.00447 -0.00665 2.10304 A11 2.12083 -0.00155 -0.00233 -0.01653 -0.02045 2.10038 A12 1.73453 -0.00122 0.00512 0.00836 0.01295 1.74749 A13 1.55167 -0.00129 0.00332 0.00817 0.01183 1.56350 A14 2.00851 0.00045 -0.00010 0.00242 0.00119 2.00970 A15 1.73786 0.00021 -0.00380 -0.00469 -0.00812 1.72974 A16 1.47171 0.00059 -0.00063 0.00269 0.00224 1.47395 A17 1.96755 0.00319 0.01039 0.04782 0.05807 2.02562 A18 2.09163 -0.00250 0.00001 -0.02497 -0.02557 2.06606 A19 2.04660 0.00225 0.00357 0.01240 0.01473 2.06134 A20 2.13282 -0.00007 -0.00584 0.00437 -0.00269 2.13012 A21 1.73483 -0.00128 0.00500 0.00826 0.01283 1.74766 A22 1.73814 0.00029 -0.00362 -0.00495 -0.00843 1.72971 A23 1.55223 -0.00132 0.00328 0.00785 0.01143 1.56366 A24 1.47155 0.00063 -0.00061 0.00286 0.00237 1.47391 A25 1.96741 0.00320 0.01043 0.04783 0.05809 2.02551 A26 2.10906 0.00037 -0.00174 -0.00386 -0.00606 2.10300 A27 2.12016 -0.00161 -0.00251 -0.01598 -0.01978 2.10038 A28 2.00969 0.00054 0.00030 0.00131 0.00004 2.00973 A29 1.70980 0.00276 0.01142 0.01482 0.02664 1.73645 A30 1.69045 0.00182 0.02267 0.02722 0.04945 1.73990 A31 1.64125 -0.00022 0.01159 0.00583 0.01771 1.65896 A32 2.09417 -0.00058 -0.00705 0.00368 -0.00660 2.08757 A33 2.08768 0.00012 -0.00468 0.00247 -0.00459 2.08309 A34 2.03895 -0.00119 -0.00161 -0.02432 -0.02889 2.01007 D1 0.12738 0.00433 0.03339 0.07177 0.10517 0.23255 D2 2.88544 -0.00082 -0.01845 0.01279 -0.00452 2.88092 D3 -1.66511 0.00060 0.00105 0.02925 0.03136 -1.63375 D4 3.10196 0.00190 0.01433 0.01326 0.02667 3.12862 D5 -0.42317 -0.00325 -0.03752 -0.04572 -0.08303 -0.50620 D6 1.30947 -0.00182 -0.01802 -0.02926 -0.04715 1.26232 D7 -0.17077 -0.00066 -0.00807 -0.03716 -0.04448 -0.21525 D8 -2.98201 0.00176 0.00751 0.02991 0.03750 -2.94451 D9 1.69965 -0.00109 -0.00975 -0.03882 -0.04805 1.65160 D10 1.27296 -0.00079 -0.00662 -0.02864 -0.03420 1.23876 D11 -3.14117 0.00138 0.01128 0.01926 0.03047 -3.11069 D12 0.33078 0.00380 0.02686 0.08633 0.11245 0.44324 D13 -1.27074 0.00095 0.00960 0.01760 0.02690 -1.24384 D14 -1.69743 0.00126 0.01273 0.02778 0.04075 -1.65668 D15 -0.99959 0.00000 0.00056 0.02299 0.02476 -0.97484 D16 -3.12325 -0.00046 0.00140 0.00931 0.01106 -3.11219 D17 1.10651 0.00054 -0.00069 0.02916 0.02894 1.13545 D18 -3.12326 -0.00046 0.00140 0.00933 0.01109 -3.11217 D19 1.03627 -0.00092 0.00223 -0.00436 -0.00260 1.03366 D20 -1.01716 0.00007 0.00015 0.01550 0.01527 -1.00189 D21 1.10647 0.00053 -0.00068 0.02918 0.02897 1.13544 D22 -1.01719 0.00007 0.00015 0.01550 0.01528 -1.00191 D23 -3.07061 0.00106 -0.00193 0.03535 0.03315 -3.03747 D24 0.93132 -0.00051 0.00455 0.00088 0.00655 0.93786 D25 3.09041 -0.00043 0.00318 -0.00217 0.00145 3.09185 D26 3.09090 -0.00039 0.00341 -0.00271 0.00096 3.09186 D27 -1.03319 -0.00031 0.00203 -0.00576 -0.00414 -1.03733 D28 -0.60144 -0.00015 0.00029 -0.00171 -0.00106 -0.60250 D29 -2.18309 0.00049 0.00472 0.00615 0.00987 -2.17321 D30 1.69976 -0.00106 -0.00969 -0.03889 -0.04814 1.65162 D31 1.27297 -0.00077 -0.00660 -0.02861 -0.03419 1.23878 D32 -0.17098 -0.00068 -0.00806 -0.03706 -0.04431 -0.21529 D33 -2.98197 0.00175 0.00749 0.02985 0.03746 -2.94451 D34 -1.27044 0.00097 0.00958 0.01743 0.02665 -1.24379 D35 -1.69723 0.00126 0.01267 0.02771 0.04060 -1.65663 D36 -3.14118 0.00135 0.01122 0.01926 0.03048 -3.11070 D37 0.33101 0.00378 0.02677 0.08617 0.11225 0.44326 D38 -1.66532 0.00061 0.00108 0.02930 0.03144 -1.63388 D39 0.12718 0.00434 0.03344 0.07185 0.10529 0.23247 D40 2.88507 -0.00081 -0.01843 0.01300 -0.00428 2.88079 D41 1.30907 -0.00181 -0.01791 -0.02911 -0.04690 1.26217 D42 3.10156 0.00192 0.01445 0.01344 0.02695 3.12852 D43 -0.42373 -0.00323 -0.03742 -0.04541 -0.08262 -0.50635 Item Value Threshold Converged? Maximum Force 0.009641 0.000450 NO RMS Force 0.002207 0.000300 NO Maximum Displacement 0.114025 0.001800 NO RMS Displacement 0.026966 0.001200 NO Predicted change in Energy=-3.034307D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725971 0.116351 -1.277685 2 1 0 1.796760 0.191965 -1.343962 3 6 0 0.005013 1.270840 -1.024939 4 1 0 0.486979 2.229248 -1.114645 5 1 0 -1.056615 1.275829 -1.191045 6 6 0 0.165573 -1.132642 -1.163862 7 1 0 0.755736 -2.012758 -1.338476 8 1 0 -0.888418 -1.263339 -1.276102 9 6 0 -0.726027 -0.116050 1.277879 10 1 0 -1.798015 -0.170573 1.345495 11 6 0 -0.028306 -1.271642 1.023163 12 1 0 -0.513649 -2.227317 1.090354 13 1 0 1.034402 -1.294068 1.126330 14 6 0 -0.142372 1.134254 1.165865 15 1 0 -0.729321 2.014842 1.363215 16 1 0 0.912917 1.240298 1.338478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075499 0.000000 3 C 1.384379 2.115680 0.000000 4 H 2.132611 2.432824 1.076515 0.000000 5 H 2.128264 3.056123 1.074555 1.815910 0.000000 6 C 1.373676 2.108978 2.412841 3.377577 2.700965 7 H 2.130185 2.438148 3.382885 4.256401 3.757813 8 H 2.123629 3.054946 2.698771 3.757120 2.546154 9 C 2.948427 3.651490 2.785831 3.563142 2.853455 10 H 3.651562 4.504111 3.308707 4.127061 3.012605 11 C 2.790943 3.328106 3.264973 4.134244 3.528420 12 H 3.554862 4.137246 4.120749 5.071907 4.215640 13 H 2.804229 2.981916 3.502336 4.211342 4.043136 14 C 2.785872 3.308681 2.200000 2.606880 2.531978 15 H 3.563214 4.127077 2.606926 2.768600 2.679087 16 H 2.853509 3.012584 2.531988 2.679040 3.206058 6 7 8 9 10 6 C 0.000000 7 H 1.073959 0.000000 8 H 1.067978 1.807972 0.000000 9 C 2.791148 3.555059 2.804544 0.000000 10 H 3.328382 4.137511 2.982327 1.075501 0.000000 11 C 2.199998 2.596404 2.454890 1.373714 2.109057 12 H 2.596371 2.748925 2.582599 2.130192 2.438214 13 H 2.454771 2.582526 3.077314 2.123630 3.054973 14 C 3.265160 4.120923 3.502605 1.384362 2.115654 15 H 4.134441 5.072089 4.211624 2.132602 2.432789 16 H 3.528607 4.215823 4.043394 2.128260 3.056103 11 12 13 14 15 11 C 0.000000 12 H 1.073958 0.000000 13 H 1.067939 1.807957 0.000000 14 C 2.412822 3.382854 2.698723 0.000000 15 H 3.377578 4.256392 3.757089 1.076518 0.000000 16 H 2.700957 3.757793 2.546130 1.074559 1.815895 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 1.443658 0.000829 0.298451 2 1 0 1.840221 0.011538 1.298112 3 6 0 1.066748 1.207111 -0.266640 4 1 0 1.369265 2.129782 0.198168 5 1 0 0.899406 1.262740 -1.326626 6 6 0 1.073090 -1.205615 -0.243912 7 1 0 1.355706 -2.126471 0.230999 8 1 0 0.847101 -1.282534 -1.284868 9 6 0 -1.443717 -0.000121 -0.298444 10 1 0 -1.840386 0.010337 -1.298067 11 6 0 -1.072139 -1.206298 0.243918 12 1 0 -1.354123 -2.127358 -0.230970 13 1 0 -0.845998 -1.283018 1.284816 14 6 0 -1.067644 1.206413 0.266626 15 1 0 -1.370818 2.128875 -0.198176 16 1 0 -0.900348 1.262188 1.326615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5796313 3.6599342 2.3287902 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 227.8856336179 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= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_freeze_AB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000023 0.002911 -0.000029 Ang= -0.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724491. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614614008 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0020 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 0.001163631 0.000805185 -0.002349700 2 1 0.000421273 -0.000172954 0.001154066 3 6 -0.000966231 0.001353551 0.014672276 4 1 -0.001333918 -0.001169114 0.000117578 5 1 0.001008311 0.000599635 0.001434036 6 6 -0.001460615 -0.002937318 0.009227426 7 1 0.000214831 0.000090164 -0.000316606 8 1 -0.002958611 0.000026186 -0.003535953 9 6 -0.001214936 0.000349775 0.002402174 10 1 -0.000402888 -0.000092902 -0.001171705 11 6 0.001663302 -0.001645264 -0.009482994 12 1 -0.000218156 0.000024389 0.000325433 13 1 0.002987397 -0.000051432 0.003542312 14 6 0.000720938 0.003167621 -0.014407305 15 1 0.001456592 -0.000989742 -0.000245282 16 1 -0.001080920 0.000642220 -0.001365756 ------------------------------------------------------------------- Cartesian Forces: Max 0.014672276 RMS 0.003823418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014856045 RMS 0.001897752 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -3.51D-03 DEPred=-3.03D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 8.4853D-01 1.1505D+00 Trust test= 1.16D+00 RLast= 3.83D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01066 0.02196 0.02433 0.02892 0.03397 Eigenvalues --- 0.03554 0.04874 0.04909 0.05384 0.06282 Eigenvalues --- 0.06327 0.07114 0.07553 0.07751 0.07900 Eigenvalues --- 0.08097 0.08504 0.09472 0.10195 0.12073 Eigenvalues --- 0.13554 0.14879 0.15355 0.15623 0.16070 Eigenvalues --- 0.20915 0.30927 0.33338 0.36109 0.36536 Eigenvalues --- 0.36538 0.36549 0.38950 0.39874 0.42307 Eigenvalues --- 0.42544 0.42874 0.46432 0.53978 0.56263 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.24591599D-04 EMin= 1.06625244D-02 Quartic linear search produced a step of 0.21653. Iteration 1 RMS(Cart)= 0.01163982 RMS(Int)= 0.00025361 Iteration 2 RMS(Cart)= 0.00012979 RMS(Int)= 0.00020231 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00020231 Iteration 1 RMS(Cart)= 0.00001096 RMS(Int)= 0.00000728 Iteration 2 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000810 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000900 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03240 0.00034 -0.00020 0.00128 0.00108 2.03348 R2 2.61610 0.00180 -0.00419 0.00611 0.00189 2.61799 R3 2.59587 0.00266 0.00557 0.00355 0.00915 2.60502 R4 2.03432 -0.00165 0.00161 -0.00272 -0.00111 2.03321 R5 2.03062 -0.00122 0.00128 -0.00167 -0.00039 2.03023 R6 4.15740 -0.01486 0.00000 0.00000 0.00000 4.15740 R7 2.02949 0.00016 0.00000 0.00020 0.00016 2.02965 R8 2.01819 0.00225 0.00023 0.00621 0.00662 2.02480 R9 4.15739 -0.00552 0.00000 0.00000 0.00000 4.15739 R10 4.63885 0.00029 0.02753 0.04319 0.07069 4.70953 R11 4.63907 0.00025 0.02754 0.04308 0.07062 4.70968 R12 2.03240 0.00033 -0.00019 0.00126 0.00107 2.03347 R13 2.59594 0.00262 0.00559 0.00344 0.00906 2.60500 R14 2.61607 0.00182 -0.00421 0.00618 0.00193 2.61800 R15 2.02949 0.00012 0.00000 0.00021 0.00020 2.02969 R16 2.01811 0.00233 0.00021 0.00631 0.00666 2.02477 R17 2.03432 -0.00165 0.00161 -0.00272 -0.00112 2.03321 R18 2.03062 -0.00122 0.00128 -0.00167 -0.00039 2.03023 A1 2.06136 -0.00015 0.00319 -0.00343 -0.00059 2.06076 A2 2.06599 -0.00007 -0.00555 0.00048 -0.00526 2.06072 A3 2.13018 0.00015 -0.00058 0.00128 0.00043 2.13061 A4 2.08757 0.00040 -0.00143 0.00469 0.00283 2.09040 A5 2.08308 0.00012 -0.00100 0.00665 0.00536 2.08843 A6 1.73647 0.00094 0.00580 -0.00365 0.00219 1.73867 A7 2.01010 -0.00029 -0.00626 -0.00086 -0.00743 2.00267 A8 1.73985 -0.00080 0.01069 -0.00578 0.00479 1.74464 A9 1.65895 -0.00069 0.00385 -0.01294 -0.00903 1.64991 A10 2.10304 -0.00015 -0.00144 -0.00439 -0.00610 2.09695 A11 2.10038 -0.00054 -0.00443 -0.00147 -0.00645 2.09393 A12 1.74749 -0.00121 0.00280 -0.00330 -0.00062 1.74687 A13 1.56350 -0.00150 0.00256 -0.00112 0.00156 1.56506 A14 2.00970 0.00010 0.00026 -0.00144 -0.00173 2.00797 A15 1.72974 0.00049 -0.00176 0.00048 -0.00125 1.72849 A16 1.47395 0.00019 0.00048 -0.00033 0.00026 1.47421 A17 2.02562 0.00288 0.01257 0.01888 0.03137 2.05699 A18 2.06606 -0.00008 -0.00554 0.00040 -0.00533 2.06072 A19 2.06134 -0.00015 0.00319 -0.00338 -0.00054 2.06080 A20 2.13012 0.00016 -0.00058 0.00131 0.00045 2.13058 A21 1.74766 -0.00122 0.00278 -0.00339 -0.00071 1.74695 A22 1.72971 0.00051 -0.00183 0.00052 -0.00136 1.72835 A23 1.56366 -0.00154 0.00248 -0.00118 0.00142 1.56508 A24 1.47391 0.00026 0.00051 -0.00030 0.00027 1.47419 A25 2.02551 0.00287 0.01258 0.01891 0.03140 2.05690 A26 2.10300 -0.00011 -0.00131 -0.00436 -0.00589 2.09711 A27 2.10038 -0.00046 -0.00428 -0.00152 -0.00630 2.09408 A28 2.00973 -0.00002 0.00001 -0.00141 -0.00202 2.00771 A29 1.73645 0.00095 0.00577 -0.00359 0.00220 1.73865 A30 1.73990 -0.00081 0.01071 -0.00582 0.00477 1.74467 A31 1.65896 -0.00069 0.00383 -0.01297 -0.00907 1.64989 A32 2.08757 0.00040 -0.00143 0.00468 0.00283 2.09040 A33 2.08309 0.00012 -0.00099 0.00665 0.00536 2.08845 A34 2.01007 -0.00029 -0.00626 -0.00084 -0.00741 2.00266 D1 0.23255 0.00058 0.02277 0.00649 0.02935 0.26190 D2 2.88092 0.00100 -0.00098 0.02979 0.02900 2.90992 D3 -1.63375 0.00079 0.00679 0.01416 0.02116 -1.61259 D4 3.12862 0.00021 0.00577 -0.00131 0.00433 3.13296 D5 -0.50620 0.00064 -0.01798 0.02199 0.00399 -0.50221 D6 1.26232 0.00043 -0.01021 0.00636 -0.00385 1.25847 D7 -0.21525 -0.00011 -0.00963 -0.01137 -0.02081 -0.23606 D8 -2.94451 0.00151 0.00812 0.00945 0.01757 -2.92694 D9 1.65160 -0.00038 -0.01040 -0.01460 -0.02496 1.62664 D10 1.23876 -0.00077 -0.00741 -0.01208 -0.01913 1.21963 D11 -3.11069 0.00027 0.00660 -0.00302 0.00357 -3.10713 D12 0.44324 0.00189 0.02435 0.01780 0.04195 0.48518 D13 -1.24384 0.00000 0.00582 -0.00625 -0.00058 -1.24442 D14 -1.65668 -0.00039 0.00882 -0.00373 0.00525 -1.65143 D15 -0.97484 0.00044 0.00536 -0.00058 0.00498 -0.96986 D16 -3.11219 -0.00003 0.00240 -0.00264 -0.00020 -3.11238 D17 1.13545 0.00058 0.00627 0.00235 0.00871 1.14416 D18 -3.11217 -0.00003 0.00240 -0.00265 -0.00020 -3.11237 D19 1.03366 -0.00050 -0.00056 -0.00471 -0.00537 1.02829 D20 -1.00189 0.00011 0.00331 0.00029 0.00354 -0.99835 D21 1.13544 0.00058 0.00627 0.00235 0.00872 1.14416 D22 -1.00191 0.00012 0.00331 0.00029 0.00354 -0.99837 D23 -3.03747 0.00073 0.00718 0.00528 0.01246 -3.02501 D24 0.93786 0.00034 0.00142 0.00130 0.00311 0.94097 D25 3.09185 0.00001 0.00031 -0.00422 -0.00379 3.08806 D26 3.09186 -0.00004 0.00021 -0.00423 -0.00395 3.08792 D27 -1.03733 -0.00037 -0.00090 -0.00975 -0.01085 -1.04818 D28 -0.60250 -0.00054 -0.00023 -0.00325 -0.00317 -0.60568 D29 -2.17321 0.00004 0.00214 -0.00700 -0.00515 -2.17836 D30 1.65162 -0.00038 -0.01042 -0.01458 -0.02499 1.62663 D31 1.23878 -0.00074 -0.00740 -0.01206 -0.01913 1.21965 D32 -0.21529 -0.00014 -0.00960 -0.01134 -0.02072 -0.23601 D33 -2.94451 0.00153 0.00811 0.00944 0.01756 -2.92696 D34 -1.24379 0.00000 0.00577 -0.00623 -0.00064 -1.24443 D35 -1.65663 -0.00036 0.00879 -0.00371 0.00522 -1.65141 D36 -3.11070 0.00024 0.00660 -0.00299 0.00363 -3.10707 D37 0.44326 0.00190 0.02431 0.01779 0.04191 0.48517 D38 -1.63388 0.00080 0.00681 0.01424 0.02126 -1.61262 D39 0.23247 0.00058 0.02280 0.00655 0.02943 0.26190 D40 2.88079 0.00101 -0.00093 0.02986 0.02913 2.90992 D41 1.26217 0.00044 -0.01016 0.00642 -0.00374 1.25843 D42 3.12852 0.00021 0.00584 -0.00127 0.00443 3.13295 D43 -0.50635 0.00064 -0.01789 0.02204 0.00413 -0.50221 Item Value Threshold Converged? Maximum Force 0.002578 0.000450 NO RMS Force 0.000798 0.000300 NO Maximum Displacement 0.064829 0.001800 NO RMS Displacement 0.011655 0.001200 NO Predicted change in Energy=-3.837927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721818 0.116311 -1.281952 2 1 0 1.794460 0.186783 -1.330967 3 6 0 0.003546 1.272728 -1.024934 4 1 0 0.482471 2.231436 -1.120467 5 1 0 -1.059543 1.283696 -1.179703 6 6 0 0.158733 -1.136481 -1.164633 7 1 0 0.753018 -2.013615 -1.340788 8 1 0 -0.894902 -1.265592 -1.310408 9 6 0 -0.721886 -0.116135 1.282115 10 1 0 -1.795243 -0.173983 1.331894 11 6 0 -0.021118 -1.274753 1.023637 12 1 0 -0.510753 -2.228230 1.092570 13 1 0 1.041300 -1.299720 1.160314 14 6 0 -0.141118 1.136276 1.166060 15 1 0 -0.725028 2.016835 1.369245 16 1 0 0.914875 1.249681 1.328081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076071 0.000000 3 C 1.385379 2.116673 0.000000 4 H 2.134741 2.438490 1.075926 0.000000 5 H 2.132250 3.061279 1.074351 1.810946 0.000000 6 C 1.378520 2.110520 2.418241 3.383729 2.709554 7 H 2.130966 2.434429 3.385487 4.259365 3.766110 8 H 2.127028 3.056547 2.707725 3.763301 2.557940 9 C 2.951737 3.640323 2.788847 3.568468 2.852032 10 H 3.640338 4.484077 3.298978 4.121662 2.995697 11 C 2.793341 3.313091 3.269084 4.140549 3.532519 12 H 3.557310 4.125509 4.123716 5.076677 4.218770 13 H 2.841105 2.997236 3.531251 4.240674 4.069798 14 C 2.788862 3.298961 2.200000 2.610832 2.523458 15 H 3.568501 4.121657 2.610864 2.775387 2.673299 16 H 2.852030 2.995657 2.523437 2.673238 3.191937 6 7 8 9 10 6 C 0.000000 7 H 1.074043 0.000000 8 H 1.071479 1.810000 0.000000 9 C 2.793417 3.557442 2.841191 0.000000 10 H 3.313167 4.125665 2.997330 1.076067 0.000000 11 C 2.199998 2.595324 2.492258 1.378507 2.110506 12 H 2.595205 2.750346 2.616973 2.131068 2.434569 13 H 2.492178 2.616918 3.139189 2.127095 3.056583 14 C 3.269169 4.123782 3.531296 1.385385 2.116698 15 H 4.140649 5.076753 4.240722 2.134751 2.438532 16 H 3.532584 4.218787 4.069830 2.132265 3.061303 11 12 13 14 15 11 C 0.000000 12 H 1.074063 0.000000 13 H 1.071464 1.809858 0.000000 14 C 2.418211 3.385548 2.707808 0.000000 15 H 3.383709 4.259465 3.763390 1.075927 0.000000 16 H 2.709528 3.766132 2.558042 1.074352 1.810939 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 1.444816 0.000826 0.301086 2 1 0 1.819686 0.007224 1.309729 3 6 0 1.068132 1.209206 -0.262122 4 1 0 1.372939 2.131945 0.199680 5 1 0 0.895811 1.271575 -1.320728 6 6 0 1.072563 -1.208970 -0.244933 7 1 0 1.355316 -2.127236 0.235074 8 1 0 0.884356 -1.286229 -1.296920 9 6 0 -1.444843 0.000445 -0.301095 10 1 0 -1.819737 0.006714 -1.309726 11 6 0 -1.072204 -1.209218 0.244926 12 1 0 -1.354566 -2.127683 -0.234976 13 1 0 -0.883902 -1.286555 1.296875 14 6 0 -1.068492 1.208929 0.262126 15 1 0 -1.373570 2.131592 -0.199652 16 1 0 -0.896163 1.271346 1.320728 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5590518 3.6547024 2.3233202 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 227.5497622990 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_freeze_AB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000003 0.001665 0.000104 Ang= -0.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724491. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615072629 A.U. after 11 cycles NFock= 11 Conv=0.25D-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 -0.000307714 0.000965398 0.000654520 2 1 -0.000048348 0.000209804 0.000301656 3 6 -0.000602750 -0.000707296 0.011939450 4 1 -0.000399690 -0.000979118 0.000789127 5 1 0.000877163 -0.000271336 0.000755761 6 6 -0.001589899 -0.000690152 0.009564330 7 1 0.000093238 -0.000049977 -0.000201923 8 1 -0.000826245 0.000029577 -0.000893043 9 6 0.000200461 0.001064030 -0.000534776 10 1 0.000020914 0.000250066 -0.000274840 11 6 0.001598124 0.000551492 -0.009583277 12 1 -0.000102627 -0.000059331 0.000201024 13 1 0.000836067 0.000043586 0.000903102 14 6 0.000596599 0.000755138 -0.011937074 15 1 0.000501876 -0.000829825 -0.000896832 16 1 -0.000847170 -0.000282057 -0.000787204 ------------------------------------------------------------------- Cartesian Forces: Max 0.011939450 RMS 0.003190553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013709761 RMS 0.001689141 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -4.59D-04 DEPred=-3.84D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 1.4270D+00 4.7342D-01 Trust test= 1.19D+00 RLast= 1.58D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01065 0.01868 0.02436 0.02835 0.03267 Eigenvalues --- 0.03564 0.04852 0.04861 0.05445 0.06319 Eigenvalues --- 0.06435 0.07340 0.07635 0.07693 0.07919 Eigenvalues --- 0.08065 0.08550 0.09470 0.10169 0.11955 Eigenvalues --- 0.13550 0.14791 0.15260 0.15629 0.16086 Eigenvalues --- 0.20935 0.30659 0.32714 0.36092 0.36536 Eigenvalues --- 0.36537 0.36551 0.38964 0.41247 0.42307 Eigenvalues --- 0.42554 0.42874 0.45944 0.54675 0.56285 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.32439337D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26827 -0.26827 Iteration 1 RMS(Cart)= 0.00547575 RMS(Int)= 0.00004153 Iteration 2 RMS(Cart)= 0.00002126 RMS(Int)= 0.00003466 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003466 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03348 -0.00005 0.00029 -0.00034 -0.00005 2.03343 R2 2.61799 -0.00151 0.00051 -0.00564 -0.00514 2.61285 R3 2.60502 0.00031 0.00246 0.00022 0.00268 2.60771 R4 2.03321 -0.00112 -0.00030 -0.00206 -0.00236 2.03085 R5 2.03023 -0.00098 -0.00010 -0.00193 -0.00203 2.02820 R6 4.15740 -0.01371 0.00000 0.00000 0.00000 4.15740 R7 2.02965 0.00016 0.00004 0.00036 0.00039 2.03003 R8 2.02480 0.00087 0.00177 0.00070 0.00253 2.02733 R9 4.15739 -0.00602 0.00000 0.00000 0.00000 4.15740 R10 4.70953 -0.00147 0.01896 0.01141 0.03036 4.73989 R11 4.70968 -0.00149 0.01894 0.01134 0.03028 4.73996 R12 2.03347 -0.00005 0.00029 -0.00033 -0.00005 2.03343 R13 2.60500 0.00031 0.00243 0.00023 0.00267 2.60767 R14 2.61800 -0.00152 0.00052 -0.00567 -0.00515 2.61284 R15 2.02969 0.00012 0.00005 0.00031 0.00036 2.03005 R16 2.02477 0.00091 0.00179 0.00073 0.00255 2.02732 R17 2.03321 -0.00112 -0.00030 -0.00206 -0.00236 2.03085 R18 2.03023 -0.00098 -0.00010 -0.00193 -0.00204 2.02819 A1 2.06076 -0.00032 -0.00016 -0.00109 -0.00128 2.05948 A2 2.06072 0.00028 -0.00141 0.00211 0.00067 2.06139 A3 2.13061 0.00005 0.00012 -0.00104 -0.00095 2.12966 A4 2.09040 0.00018 0.00076 0.00161 0.00235 2.09275 A5 2.08843 -0.00016 0.00144 -0.00045 0.00097 2.08940 A6 1.73867 0.00075 0.00059 -0.00050 0.00008 1.73874 A7 2.00267 0.00021 -0.00199 0.00385 0.00182 2.00449 A8 1.74464 -0.00099 0.00128 -0.00655 -0.00527 1.73936 A9 1.64991 -0.00030 -0.00242 -0.00363 -0.00605 1.64387 A10 2.09695 -0.00008 -0.00164 -0.00126 -0.00294 2.09401 A11 2.09393 -0.00027 -0.00173 0.00043 -0.00140 2.09253 A12 1.74687 -0.00121 -0.00017 -0.00261 -0.00280 1.74406 A13 1.56506 -0.00141 0.00042 -0.00337 -0.00293 1.56213 A14 2.00797 -0.00006 -0.00046 -0.00043 -0.00103 2.00694 A15 1.72849 0.00031 -0.00034 -0.00031 -0.00067 1.72782 A16 1.47421 0.00013 0.00007 0.00087 0.00097 1.47518 A17 2.05699 0.00232 0.00842 0.00520 0.01359 2.07058 A18 2.06072 0.00028 -0.00143 0.00213 0.00067 2.06140 A19 2.06080 -0.00033 -0.00014 -0.00113 -0.00131 2.05949 A20 2.13058 0.00005 0.00012 -0.00102 -0.00093 2.12965 A21 1.74695 -0.00122 -0.00019 -0.00264 -0.00286 1.74409 A22 1.72835 0.00033 -0.00037 -0.00021 -0.00061 1.72774 A23 1.56508 -0.00143 0.00038 -0.00335 -0.00294 1.56214 A24 1.47419 0.00017 0.00007 0.00087 0.00096 1.47514 A25 2.05690 0.00231 0.00842 0.00524 0.01363 2.07054 A26 2.09711 -0.00007 -0.00158 -0.00141 -0.00304 2.09407 A27 2.09408 -0.00025 -0.00169 0.00030 -0.00149 2.09259 A28 2.00771 -0.00011 -0.00054 -0.00019 -0.00085 2.00686 A29 1.73865 0.00075 0.00059 -0.00048 0.00010 1.73875 A30 1.74467 -0.00100 0.00128 -0.00657 -0.00529 1.73937 A31 1.64989 -0.00030 -0.00243 -0.00361 -0.00604 1.64385 A32 2.09040 0.00018 0.00076 0.00161 0.00235 2.09275 A33 2.08845 -0.00016 0.00144 -0.00047 0.00094 2.08939 A34 2.00266 0.00021 -0.00199 0.00386 0.00184 2.00450 D1 0.26190 -0.00017 0.00787 -0.00601 0.00186 0.26376 D2 2.90992 0.00041 0.00778 0.00639 0.01418 2.92410 D3 -1.61259 0.00047 0.00568 0.00165 0.00734 -1.60525 D4 3.13296 -0.00012 0.00116 -0.00577 -0.00461 3.12835 D5 -0.50221 0.00047 0.00107 0.00663 0.00771 -0.49450 D6 1.25847 0.00053 -0.00103 0.00189 0.00086 1.25933 D7 -0.23606 0.00006 -0.00558 -0.00282 -0.00840 -0.24447 D8 -2.92694 0.00114 0.00471 0.00047 0.00517 -2.92177 D9 1.62664 -0.00039 -0.00670 -0.00537 -0.01210 1.61454 D10 1.21963 -0.00061 -0.00513 -0.00369 -0.00877 1.21086 D11 -3.10713 0.00009 0.00096 -0.00259 -0.00163 -3.10876 D12 0.48518 0.00117 0.01125 0.00070 0.01194 0.49712 D13 -1.24442 -0.00036 -0.00016 -0.00514 -0.00533 -1.24975 D14 -1.65143 -0.00057 0.00141 -0.00346 -0.00200 -1.65343 D15 -0.96986 0.00021 0.00134 0.00068 0.00202 -0.96784 D16 -3.11238 0.00010 -0.00005 0.00119 0.00115 -3.11123 D17 1.14416 0.00012 0.00234 -0.00080 0.00154 1.14570 D18 -3.11237 0.00009 -0.00005 0.00119 0.00115 -3.11123 D19 1.02829 -0.00002 -0.00144 0.00170 0.00027 1.02856 D20 -0.99835 0.00000 0.00095 -0.00028 0.00067 -0.99769 D21 1.14416 0.00012 0.00234 -0.00078 0.00156 1.14571 D22 -0.99837 0.00000 0.00095 -0.00027 0.00068 -0.99768 D23 -3.02501 0.00003 0.00334 -0.00225 0.00108 -3.02394 D24 0.94097 0.00045 0.00083 0.00504 0.00593 0.94691 D25 3.08806 0.00010 -0.00102 0.00267 0.00166 3.08972 D26 3.08792 0.00009 -0.00106 0.00281 0.00176 3.08968 D27 -1.04818 -0.00026 -0.00291 0.00044 -0.00252 -1.05070 D28 -0.60568 -0.00029 -0.00085 -0.00023 -0.00097 -0.60665 D29 -2.17836 0.00001 -0.00138 0.00110 -0.00032 -2.17868 D30 1.62663 -0.00039 -0.00670 -0.00535 -0.01209 1.61454 D31 1.21965 -0.00059 -0.00513 -0.00370 -0.00878 1.21087 D32 -0.23601 0.00004 -0.00556 -0.00285 -0.00839 -0.24441 D33 -2.92696 0.00114 0.00471 0.00047 0.00517 -2.92178 D34 -1.24443 -0.00036 -0.00017 -0.00512 -0.00533 -1.24976 D35 -1.65141 -0.00056 0.00140 -0.00347 -0.00202 -1.65343 D36 -3.10707 0.00007 0.00097 -0.00262 -0.00163 -3.10871 D37 0.48517 0.00118 0.01124 0.00070 0.01193 0.49710 D38 -1.61262 0.00047 0.00570 0.00165 0.00736 -1.60526 D39 0.26190 -0.00017 0.00790 -0.00602 0.00188 0.26378 D40 2.90992 0.00041 0.00782 0.00636 0.01419 2.92412 D41 1.25843 0.00053 -0.00100 0.00190 0.00090 1.25933 D42 3.13295 -0.00012 0.00119 -0.00577 -0.00458 3.12837 D43 -0.50221 0.00047 0.00111 0.00662 0.00773 -0.49448 Item Value Threshold Converged? Maximum Force 0.001408 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.024308 0.001800 NO RMS Displacement 0.005479 0.001200 NO Predicted change in Energy=-6.740438D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719671 0.116709 -1.281565 2 1 0 1.792663 0.186168 -1.323277 3 6 0 0.003929 1.271538 -1.024989 4 1 0 0.482520 2.229584 -1.114598 5 1 0 -1.058970 1.282696 -1.173455 6 6 0 0.153297 -1.136238 -1.165049 7 1 0 0.748146 -2.012856 -1.343104 8 1 0 -0.900150 -1.263601 -1.323040 9 6 0 -0.719778 -0.115487 1.281767 10 1 0 -1.793419 -0.173514 1.324156 11 6 0 -0.015726 -1.273981 1.024119 12 1 0 -0.506061 -2.227171 1.095022 13 1 0 1.046398 -1.298582 1.173177 14 6 0 -0.141358 1.135018 1.165959 15 1 0 -0.724913 2.015639 1.363190 16 1 0 0.914380 1.249311 1.321750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076046 0.000000 3 C 1.382660 2.113427 0.000000 4 H 2.132688 2.436302 1.074677 0.000000 5 H 2.129502 3.058860 1.073275 1.810042 0.000000 6 C 1.379939 2.112182 2.416467 3.382261 2.705717 7 H 2.130644 2.434566 3.382647 4.256885 3.762328 8 H 2.128567 3.058279 2.707974 3.762654 2.555627 9 C 2.949000 3.631749 2.787241 3.561944 2.845712 10 H 3.631754 4.471941 3.291978 4.111241 2.982955 11 C 2.791238 3.303418 3.267858 4.134891 3.529063 12 H 3.555891 4.117827 4.122560 5.071723 4.215550 13 H 2.852290 2.998946 3.538954 4.242620 4.074586 14 C 2.787238 3.291967 2.200000 2.605425 2.517275 15 H 3.561950 4.111235 2.605436 2.764616 2.661459 16 H 2.845689 2.982921 2.517260 2.661433 3.181394 6 7 8 9 10 6 C 0.000000 7 H 1.074248 0.000000 8 H 1.072815 1.810709 0.000000 9 C 2.791254 3.555947 2.852318 0.000000 10 H 3.303435 4.117890 2.998978 1.076044 0.000000 11 C 2.200000 2.594838 2.508280 1.379920 2.112166 12 H 2.594765 2.750169 2.632641 2.130670 2.434605 13 H 2.508244 2.632644 3.165655 2.128586 3.058289 14 C 3.267877 4.122587 3.538962 1.382658 2.113430 15 H 4.134921 5.071756 4.242636 2.132688 2.436313 16 H 3.529059 4.215545 4.074575 2.129494 3.058858 11 12 13 14 15 11 C 0.000000 12 H 1.074256 0.000000 13 H 1.072814 1.810666 0.000000 14 C 2.416439 3.382654 2.707992 0.000000 15 H 3.382235 4.256906 3.762673 1.074677 0.000000 16 H 2.705676 3.762311 2.555633 1.073274 1.810043 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 1.443021 0.001248 0.303032 2 1 0 1.808274 0.006998 1.315174 3 6 0 1.069042 1.207917 -0.258961 4 1 0 1.366930 2.130327 0.205102 5 1 0 0.893632 1.270855 -1.315932 6 6 0 1.071864 -1.208520 -0.247365 7 1 0 1.355243 -2.126448 0.233378 8 1 0 0.898270 -1.284737 -1.303295 9 6 0 -1.443028 0.001155 -0.303035 10 1 0 -1.808290 0.006876 -1.315172 11 6 0 -1.071788 -1.208564 0.247363 12 1 0 -1.355032 -2.126556 -0.233356 13 1 0 -0.898151 -1.284821 1.303282 14 6 0 -1.069125 1.207845 0.258961 15 1 0 -1.367086 2.130239 -0.205087 16 1 0 -0.893703 1.270777 1.315930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5621628 3.6581946 2.3267786 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 227.6464672017 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_freeze_AB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000848 0.000054 Ang= -0.10 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) = -231.615156295 A.U. after 11 cycles NFock= 11 Conv=0.15D-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 0.000141934 0.000619115 0.000893147 2 1 -0.000007538 -0.000043516 -0.000017681 3 6 -0.000938107 -0.000545894 0.011169747 4 1 -0.000032454 -0.000196076 0.000563687 5 1 0.000147294 -0.000130686 0.000293436 6 6 -0.001206364 -0.001240652 0.010397785 7 1 -0.000078473 -0.000066046 -0.000176107 8 1 -0.000054060 0.000134963 0.000040990 9 6 -0.000222478 0.000707053 -0.000812903 10 1 0.000011276 -0.000043551 0.000012508 11 6 0.001280189 0.000086530 -0.010475091 12 1 0.000081870 -0.000067828 0.000172441 13 1 0.000039310 0.000152462 -0.000021363 14 6 0.000919658 0.000868651 -0.011150568 15 1 0.000050956 -0.000123897 -0.000583294 16 1 -0.000133013 -0.000110628 -0.000306735 ------------------------------------------------------------------- Cartesian Forces: Max 0.011169747 RMS 0.003155253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012230662 RMS 0.001541894 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -8.37D-05 DEPred=-6.74D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 6.53D-02 DXNew= 1.4270D+00 1.9585D-01 Trust test= 1.24D+00 RLast= 6.53D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01061 0.01859 0.02438 0.02908 0.03161 Eigenvalues --- 0.03573 0.04425 0.04850 0.05467 0.05919 Eigenvalues --- 0.06318 0.07046 0.07588 0.07695 0.07945 Eigenvalues --- 0.08078 0.08556 0.09455 0.10134 0.11887 Eigenvalues --- 0.13571 0.14761 0.15201 0.15704 0.16088 Eigenvalues --- 0.20950 0.30542 0.32658 0.36077 0.36535 Eigenvalues --- 0.36536 0.36553 0.38963 0.41464 0.42307 Eigenvalues --- 0.42559 0.42874 0.45398 0.54750 0.56290 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.48561245D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42977 -0.50348 0.07370 Iteration 1 RMS(Cart)= 0.00367922 RMS(Int)= 0.00001519 Iteration 2 RMS(Cart)= 0.00001115 RMS(Int)= 0.00001126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001126 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03343 -0.00001 -0.00010 0.00009 -0.00001 2.03342 R2 2.61285 -0.00034 -0.00235 0.00091 -0.00144 2.61141 R3 2.60771 0.00062 0.00048 0.00141 0.00188 2.60959 R4 2.03085 -0.00024 -0.00093 -0.00001 -0.00094 2.02991 R5 2.02820 -0.00019 -0.00085 0.00010 -0.00075 2.02745 R6 4.15740 -0.01223 0.00000 0.00000 0.00000 4.15740 R7 2.03003 0.00007 0.00016 0.00004 0.00019 2.03023 R8 2.02733 0.00046 0.00060 -0.00011 0.00048 2.02781 R9 4.15740 -0.00632 0.00000 0.00000 0.00000 4.15740 R10 4.73989 -0.00227 0.00784 0.00074 0.00858 4.74847 R11 4.73996 -0.00229 0.00781 0.00071 0.00853 4.74849 R12 2.03343 -0.00001 -0.00010 0.00009 -0.00001 2.03342 R13 2.60767 0.00064 0.00048 0.00144 0.00191 2.60958 R14 2.61284 -0.00033 -0.00236 0.00093 -0.00143 2.61142 R15 2.03005 0.00004 0.00014 0.00003 0.00018 2.03023 R16 2.02732 0.00049 0.00061 -0.00012 0.00048 2.02781 R17 2.03085 -0.00024 -0.00093 -0.00001 -0.00094 2.02991 R18 2.02819 -0.00019 -0.00085 0.00010 -0.00074 2.02745 A1 2.05948 -0.00009 -0.00051 0.00100 0.00050 2.05999 A2 2.06139 -0.00003 0.00068 -0.00122 -0.00054 2.06085 A3 2.12966 0.00015 -0.00044 0.00079 0.00035 2.13001 A4 2.09275 0.00022 0.00080 0.00137 0.00215 2.09490 A5 2.08940 -0.00019 0.00002 0.00083 0.00083 2.09022 A6 1.73874 0.00046 -0.00013 -0.00070 -0.00084 1.73791 A7 2.00449 0.00012 0.00133 0.00090 0.00218 2.00667 A8 1.73936 -0.00080 -0.00262 -0.00421 -0.00681 1.73255 A9 1.64387 0.00000 -0.00193 -0.00187 -0.00381 1.64006 A10 2.09401 0.00002 -0.00081 0.00106 0.00026 2.09427 A11 2.09253 -0.00036 -0.00013 -0.00046 -0.00056 2.09197 A12 1.74406 -0.00099 -0.00116 -0.00179 -0.00296 1.74111 A13 1.56213 -0.00120 -0.00137 -0.00279 -0.00417 1.55797 A14 2.00694 -0.00009 -0.00031 -0.00013 -0.00042 2.00652 A15 1.72782 0.00022 -0.00019 0.00032 0.00012 1.72795 A16 1.47518 0.00013 0.00040 0.00168 0.00208 1.47726 A17 2.07058 0.00212 0.00353 0.00058 0.00411 2.07469 A18 2.06140 -0.00003 0.00068 -0.00123 -0.00054 2.06086 A19 2.05949 -0.00009 -0.00052 0.00100 0.00049 2.05998 A20 2.12965 0.00015 -0.00043 0.00080 0.00036 2.13001 A21 1.74409 -0.00101 -0.00117 -0.00181 -0.00299 1.74110 A22 1.72774 0.00026 -0.00016 0.00036 0.00020 1.72794 A23 1.56214 -0.00121 -0.00137 -0.00279 -0.00417 1.55797 A24 1.47514 0.00015 0.00039 0.00170 0.00208 1.47723 A25 2.07054 0.00212 0.00355 0.00060 0.00414 2.07468 A26 2.09407 0.00001 -0.00087 0.00104 0.00017 2.09424 A27 2.09259 -0.00037 -0.00018 -0.00050 -0.00065 2.09194 A28 2.00686 -0.00007 -0.00022 -0.00008 -0.00028 2.00658 A29 1.73875 0.00046 -0.00012 -0.00071 -0.00084 1.73791 A30 1.73937 -0.00080 -0.00263 -0.00421 -0.00683 1.73255 A31 1.64385 0.00000 -0.00193 -0.00187 -0.00380 1.64005 A32 2.09275 0.00022 0.00080 0.00138 0.00215 2.09491 A33 2.08939 -0.00019 0.00001 0.00084 0.00083 2.09022 A34 2.00450 0.00012 0.00134 0.00089 0.00217 2.00667 D1 0.26376 -0.00016 -0.00136 -0.00605 -0.00742 0.25634 D2 2.92410 0.00020 0.00396 0.00142 0.00538 2.92948 D3 -1.60525 0.00043 0.00159 -0.00100 0.00059 -1.60466 D4 3.12835 -0.00004 -0.00230 -0.00390 -0.00621 3.12214 D5 -0.49450 0.00032 0.00302 0.00357 0.00659 -0.48790 D6 1.25933 0.00055 0.00066 0.00115 0.00180 1.26114 D7 -0.24447 0.00009 -0.00208 -0.00030 -0.00238 -0.24684 D8 -2.92177 0.00115 0.00093 -0.00142 -0.00049 -2.92226 D9 1.61454 -0.00028 -0.00336 -0.00071 -0.00407 1.61047 D10 1.21086 -0.00046 -0.00236 -0.00006 -0.00242 1.20844 D11 -3.10876 -0.00002 -0.00096 -0.00279 -0.00375 -3.11251 D12 0.49712 0.00104 0.00204 -0.00391 -0.00187 0.49526 D13 -1.24975 -0.00040 -0.00225 -0.00320 -0.00544 -1.25519 D14 -1.65343 -0.00058 -0.00125 -0.00255 -0.00380 -1.65723 D15 -0.96784 0.00026 0.00050 0.00235 0.00286 -0.96498 D16 -3.11123 0.00014 0.00051 0.00242 0.00294 -3.10829 D17 1.14570 0.00015 0.00002 0.00263 0.00264 1.14835 D18 -3.11123 0.00014 0.00051 0.00242 0.00294 -3.10829 D19 1.02856 0.00001 0.00051 0.00250 0.00302 1.03158 D20 -0.99769 0.00003 0.00003 0.00270 0.00272 -0.99496 D21 1.14571 0.00015 0.00003 0.00262 0.00264 1.14835 D22 -0.99768 0.00003 0.00003 0.00269 0.00272 -0.99496 D23 -3.02394 0.00004 -0.00046 0.00290 0.00243 -3.02151 D24 0.94691 0.00031 0.00232 0.00235 0.00465 0.95156 D25 3.08972 0.00010 0.00099 0.00302 0.00400 3.09372 D26 3.08968 0.00011 0.00105 0.00303 0.00407 3.09375 D27 -1.05070 -0.00010 -0.00028 0.00370 0.00342 -1.04727 D28 -0.60665 -0.00021 -0.00018 0.00018 -0.00001 -0.60666 D29 -2.17868 0.00012 0.00024 0.00330 0.00356 -2.17513 D30 1.61454 -0.00027 -0.00335 -0.00070 -0.00406 1.61048 D31 1.21087 -0.00045 -0.00236 -0.00006 -0.00243 1.20844 D32 -0.24441 0.00007 -0.00208 -0.00032 -0.00241 -0.24681 D33 -2.92178 0.00115 0.00093 -0.00142 -0.00049 -2.92228 D34 -1.24976 -0.00039 -0.00224 -0.00319 -0.00543 -1.25519 D35 -1.65343 -0.00057 -0.00125 -0.00255 -0.00381 -1.65723 D36 -3.10871 -0.00005 -0.00097 -0.00281 -0.00378 -3.11248 D37 0.49710 0.00104 0.00204 -0.00391 -0.00186 0.49524 D38 -1.60526 0.00043 0.00160 -0.00100 0.00059 -1.60467 D39 0.26378 -0.00016 -0.00136 -0.00606 -0.00744 0.25634 D40 2.92412 0.00020 0.00395 0.00142 0.00537 2.92949 D41 1.25933 0.00055 0.00066 0.00115 0.00181 1.26114 D42 3.12837 -0.00004 -0.00230 -0.00392 -0.00622 3.12214 D43 -0.49448 0.00032 0.00302 0.00356 0.00659 -0.48790 Item Value Threshold Converged? Maximum Force 0.000522 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.015182 0.001800 NO RMS Displacement 0.003680 0.001200 NO Predicted change in Energy=-1.683463D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718962 0.116381 -1.279706 2 1 0 1.792167 0.183515 -1.319537 3 6 0 0.005056 1.271826 -1.024896 4 1 0 0.485049 2.229324 -1.106564 5 1 0 -1.057857 1.284090 -1.170287 6 6 0 0.149898 -1.136644 -1.165340 7 1 0 0.742856 -2.014254 -1.345432 8 1 0 -0.903877 -1.261447 -1.324896 9 6 0 -0.719034 -0.115536 1.279875 10 1 0 -1.792639 -0.175656 1.320121 11 6 0 -0.012287 -1.274069 1.024366 12 1 0 -0.500689 -2.228207 1.097230 13 1 0 1.049882 -1.296206 1.175312 14 6 0 -0.142505 1.135174 1.165892 15 1 0 -0.727454 2.016014 1.355156 16 1 0 0.913100 1.250932 1.318769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076040 0.000000 3 C 1.381899 2.113054 0.000000 4 H 2.132890 2.437057 1.074181 0.000000 5 H 2.128991 3.058786 1.072881 1.810549 0.000000 6 C 1.380937 2.112734 2.416906 3.383123 2.705301 7 H 2.131782 2.435552 3.383107 4.258107 3.761956 8 H 2.129333 3.058856 2.708068 3.763279 2.554873 9 C 2.945008 3.626638 2.785865 3.555738 2.842015 10 H 3.626642 4.466278 3.290291 4.106165 2.978741 11 C 2.788696 3.297649 3.268234 4.130613 3.529008 12 H 3.554500 4.112707 4.124249 5.069317 4.217618 13 H 2.851671 2.994134 3.539402 4.237376 4.074596 14 C 2.785860 3.290284 2.200000 2.599046 2.513519 15 H 3.555731 4.106157 2.599045 2.752405 2.650046 16 H 2.842001 2.978724 2.513512 2.650041 3.175086 6 7 8 9 10 6 C 0.000000 7 H 1.074351 0.000000 8 H 1.073068 1.810764 0.000000 9 C 2.788688 3.554503 2.851686 0.000000 10 H 3.297646 4.112706 2.994154 1.076040 0.000000 11 C 2.200001 2.595006 2.512792 1.380932 2.112732 12 H 2.594995 2.749323 2.638916 2.131763 2.435525 13 H 2.512785 2.638941 3.173236 2.129314 3.058844 14 C 3.268227 4.124259 3.539422 1.381902 2.113056 15 H 4.130606 5.069324 4.237400 2.132895 2.437060 16 H 3.528994 4.217629 4.074607 2.128992 3.058787 11 12 13 14 15 11 C 0.000000 12 H 1.074349 0.000000 13 H 1.073070 1.810799 0.000000 14 C 2.416907 3.383097 2.708041 0.000000 15 H 3.383124 4.258094 3.763252 1.074181 0.000000 16 H 2.705300 3.761953 2.554839 1.072880 1.810549 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 1.440748 0.001048 0.304161 2 1 0 1.803223 0.004565 1.317305 3 6 0 1.069589 1.208141 -0.256920 4 1 0 1.359936 2.130375 0.211106 5 1 0 0.892255 1.272366 -1.313093 6 6 0 1.071253 -1.208754 -0.249770 7 1 0 1.355472 -2.127693 0.228770 8 1 0 0.900155 -1.282486 -1.306541 9 6 0 -1.440748 0.001069 -0.304158 10 1 0 -1.803228 0.004591 -1.317301 11 6 0 -1.071282 -1.208734 0.249776 12 1 0 -1.355509 -2.127655 -0.228789 13 1 0 -0.900174 -1.282434 1.306549 14 6 0 -1.069563 1.208161 0.256916 15 1 0 -1.359892 2.130399 -0.211113 16 1 0 -0.892220 1.272385 1.313087 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5593491 3.6634698 2.3289103 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 227.6883721606 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_freeze_AB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000309 0.000022 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615178240 A.U. after 10 cycles NFock= 10 Conv=0.59D-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 0.000066724 0.000443877 0.000295957 2 1 -0.000008709 -0.000021641 -0.000035813 3 6 -0.000738122 -0.001105039 0.011264411 4 1 0.000079597 0.000033435 0.000110984 5 1 -0.000045000 -0.000020136 -0.000029081 6 6 -0.000945402 -0.000954323 0.011044171 7 1 -0.000061114 0.000055007 -0.000169140 8 1 0.000081335 0.000153321 0.000167038 9 6 -0.000121085 0.000472507 -0.000242316 10 1 0.000011420 -0.000024361 0.000032895 11 6 0.000974907 0.000454331 -0.011076622 12 1 0.000060256 0.000038480 0.000176357 13 1 -0.000101253 0.000155555 -0.000148237 14 6 0.000782842 0.000299936 -0.011311466 15 1 -0.000083751 0.000036859 -0.000106524 16 1 0.000047355 -0.000017808 0.000027386 ------------------------------------------------------------------- Cartesian Forces: Max 0.011311466 RMS 0.003246001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011239424 RMS 0.001458135 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.19D-05 DEPred=-1.68D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-02 DXNew= 1.4270D+00 9.8111D-02 Trust test= 1.30D+00 RLast= 3.27D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01000 0.01878 0.02438 0.02713 0.03033 Eigenvalues --- 0.03574 0.03871 0.04852 0.05468 0.05578 Eigenvalues --- 0.06306 0.06913 0.07639 0.07852 0.07968 Eigenvalues --- 0.08089 0.08566 0.09451 0.10103 0.11858 Eigenvalues --- 0.13945 0.14771 0.15197 0.15878 0.16089 Eigenvalues --- 0.20960 0.30503 0.32535 0.36115 0.36536 Eigenvalues --- 0.36542 0.36556 0.38954 0.40980 0.42307 Eigenvalues --- 0.42560 0.42874 0.46913 0.56047 0.56290 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.08491538D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24291 -0.16989 -0.14077 0.06776 Iteration 1 RMS(Cart)= 0.00228328 RMS(Int)= 0.00001031 Iteration 2 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000979 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000979 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03342 -0.00001 -0.00008 0.00006 -0.00002 2.03340 R2 2.61141 -0.00051 -0.00085 -0.00034 -0.00119 2.61022 R3 2.60959 0.00021 0.00003 0.00046 0.00049 2.61008 R4 2.02991 0.00006 -0.00032 0.00019 -0.00014 2.02977 R5 2.02745 0.00005 -0.00030 0.00020 -0.00010 2.02735 R6 4.15740 -0.01124 0.00000 0.00000 0.00000 4.15740 R7 2.03023 -0.00003 0.00006 -0.00019 -0.00013 2.03010 R8 2.02781 0.00046 -0.00015 0.00004 -0.00012 2.02769 R9 4.15740 -0.00641 0.00000 0.00000 0.00000 4.15740 R10 4.74847 -0.00248 -0.00049 0.00050 0.00002 4.74850 R11 4.74849 -0.00250 -0.00050 0.00050 0.00000 4.74849 R12 2.03342 -0.00001 -0.00008 0.00006 -0.00002 2.03340 R13 2.60958 0.00022 0.00005 0.00046 0.00050 2.61009 R14 2.61142 -0.00051 -0.00085 -0.00035 -0.00120 2.61022 R15 2.03023 -0.00004 0.00006 -0.00018 -0.00013 2.03010 R16 2.02781 0.00048 -0.00015 0.00004 -0.00012 2.02769 R17 2.02991 0.00006 -0.00032 0.00019 -0.00014 2.02977 R18 2.02745 0.00005 -0.00030 0.00020 -0.00010 2.02735 A1 2.05999 -0.00005 0.00007 0.00083 0.00091 2.06089 A2 2.06085 0.00005 0.00027 -0.00014 0.00014 2.06099 A3 2.13001 0.00001 -0.00001 -0.00072 -0.00073 2.12928 A4 2.09490 0.00007 0.00050 -0.00022 0.00027 2.09517 A5 2.09022 -0.00016 -0.00009 0.00036 0.00026 2.09049 A6 1.73791 0.00041 -0.00035 0.00062 0.00027 1.73818 A7 2.00667 0.00005 0.00117 -0.00034 0.00081 2.00748 A8 1.73255 -0.00046 -0.00236 -0.00011 -0.00247 1.73008 A9 1.64006 0.00012 -0.00075 -0.00007 -0.00082 1.63924 A10 2.09427 -0.00008 0.00026 -0.00014 0.00014 2.09440 A11 2.09197 -0.00038 0.00020 -0.00053 -0.00030 2.09166 A12 1.74111 -0.00078 -0.00088 -0.00032 -0.00120 1.73991 A13 1.55797 -0.00105 -0.00133 -0.00146 -0.00280 1.55517 A14 2.00652 -0.00003 -0.00006 0.00044 0.00041 2.00694 A15 1.72795 0.00020 0.00007 0.00059 0.00066 1.72861 A16 1.47726 0.00011 0.00056 0.00164 0.00219 1.47945 A17 2.07469 0.00207 -0.00014 0.00046 0.00033 2.07502 A18 2.06086 0.00005 0.00028 -0.00015 0.00014 2.06099 A19 2.05998 -0.00005 0.00006 0.00083 0.00090 2.06089 A20 2.13001 0.00002 -0.00001 -0.00072 -0.00073 2.12929 A21 1.74110 -0.00080 -0.00089 -0.00032 -0.00121 1.73989 A22 1.72794 0.00023 0.00010 0.00059 0.00069 1.72863 A23 1.55797 -0.00105 -0.00132 -0.00147 -0.00280 1.55517 A24 1.47723 0.00013 0.00056 0.00165 0.00221 1.47944 A25 2.07468 0.00207 -0.00013 0.00047 0.00034 2.07503 A26 2.09424 -0.00009 0.00022 -0.00011 0.00013 2.09437 A27 2.09194 -0.00040 0.00016 -0.00050 -0.00031 2.09163 A28 2.00658 0.00000 0.00001 0.00038 0.00042 2.00700 A29 1.73791 0.00041 -0.00035 0.00062 0.00027 1.73818 A30 1.73255 -0.00047 -0.00237 -0.00011 -0.00247 1.73007 A31 1.64005 0.00011 -0.00075 -0.00006 -0.00082 1.63924 A32 2.09491 0.00006 0.00050 -0.00023 0.00026 2.09517 A33 2.09022 -0.00016 -0.00009 0.00036 0.00027 2.09049 A34 2.00667 0.00005 0.00116 -0.00034 0.00081 2.00748 D1 0.25634 0.00008 -0.00366 -0.00050 -0.00416 0.25218 D2 2.92948 0.00001 0.00038 -0.00109 -0.00072 2.92877 D3 -1.60466 0.00035 -0.00076 -0.00069 -0.00145 -1.60611 D4 3.12214 0.00015 -0.00214 -0.00067 -0.00282 3.11932 D5 -0.48790 0.00008 0.00189 -0.00126 0.00063 -0.48727 D6 1.26114 0.00042 0.00076 -0.00086 -0.00011 1.26103 D7 -0.24684 0.00003 0.00022 -0.00133 -0.00111 -0.24796 D8 -2.92226 0.00120 -0.00093 -0.00089 -0.00183 -2.92409 D9 1.61047 -0.00027 -0.00018 -0.00087 -0.00105 1.60943 D10 1.20844 -0.00045 0.00007 -0.00027 -0.00022 1.20821 D11 -3.11251 -0.00002 -0.00127 -0.00131 -0.00258 -3.11509 D12 0.49526 0.00115 -0.00242 -0.00087 -0.00329 0.49196 D13 -1.25519 -0.00032 -0.00167 -0.00085 -0.00251 -1.25770 D14 -1.65723 -0.00050 -0.00142 -0.00025 -0.00168 -1.65892 D15 -0.96498 0.00016 0.00050 0.00121 0.00171 -0.96327 D16 -3.10829 0.00010 0.00081 0.00130 0.00211 -3.10619 D17 1.14835 0.00010 0.00016 0.00168 0.00184 1.15019 D18 -3.10829 0.00010 0.00081 0.00129 0.00210 -3.10619 D19 1.03158 0.00005 0.00112 0.00138 0.00250 1.03408 D20 -0.99496 0.00005 0.00047 0.00176 0.00223 -0.99273 D21 1.14835 0.00010 0.00016 0.00168 0.00184 1.15019 D22 -0.99496 0.00005 0.00047 0.00176 0.00223 -0.99273 D23 -3.02151 0.00004 -0.00018 0.00215 0.00197 -3.01954 D24 0.95156 0.00039 0.00135 0.00256 0.00390 0.95545 D25 3.09372 0.00012 0.00135 0.00253 0.00388 3.09760 D26 3.09375 0.00013 0.00139 0.00250 0.00388 3.09763 D27 -1.04727 -0.00013 0.00138 0.00247 0.00387 -1.04340 D28 -0.60666 -0.00018 0.00014 0.00028 0.00039 -0.60627 D29 -2.17513 0.00015 0.00119 0.00263 0.00383 -2.17129 D30 1.61048 -0.00026 -0.00018 -0.00088 -0.00105 1.60943 D31 1.20844 -0.00044 0.00006 -0.00028 -0.00023 1.20821 D32 -0.24681 0.00001 0.00021 -0.00134 -0.00114 -0.24795 D33 -2.92228 0.00120 -0.00093 -0.00089 -0.00182 -2.92410 D34 -1.25519 -0.00031 -0.00167 -0.00086 -0.00251 -1.25770 D35 -1.65723 -0.00050 -0.00143 -0.00025 -0.00169 -1.65892 D36 -3.11248 -0.00004 -0.00128 -0.00132 -0.00260 -3.11509 D37 0.49524 0.00115 -0.00242 -0.00087 -0.00328 0.49195 D38 -1.60467 0.00035 -0.00076 -0.00069 -0.00145 -1.60611 D39 0.25634 0.00008 -0.00366 -0.00049 -0.00416 0.25217 D40 2.92949 0.00001 0.00037 -0.00109 -0.00072 2.92876 D41 1.26114 0.00042 0.00076 -0.00086 -0.00010 1.26104 D42 3.12214 0.00015 -0.00215 -0.00066 -0.00282 3.11932 D43 -0.48790 0.00008 0.00188 -0.00126 0.00063 -0.48727 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.007226 0.001800 NO RMS Displacement 0.002284 0.001200 NO Predicted change in Energy=-3.494696D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719376 0.116016 -1.279118 2 1 0 1.792664 0.181492 -1.319232 3 6 0 0.006552 1.271487 -1.024816 4 1 0 0.487888 2.228515 -1.103070 5 1 0 -1.056229 1.284838 -1.170683 6 6 0 0.148098 -1.136350 -1.165457 7 1 0 0.739084 -2.014844 -1.347315 8 1 0 -0.906185 -1.258635 -1.323182 9 6 0 -0.719406 -0.115873 1.279238 10 1 0 -1.792905 -0.177670 1.319568 11 6 0 -0.010529 -1.273596 1.024520 12 1 0 -0.496865 -2.228582 1.099071 13 1 0 1.051845 -1.292975 1.173957 14 6 0 -0.143952 1.134677 1.165762 15 1 0 -0.730208 2.015295 1.351574 16 1 0 0.911400 1.251442 1.319245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076031 0.000000 3 C 1.381268 2.113046 0.000000 4 H 2.132424 2.437103 1.074109 0.000000 5 H 2.128539 3.058697 1.072827 1.810909 0.000000 6 C 1.381195 2.113043 2.416091 3.382553 2.704179 7 H 2.132042 2.436127 3.382393 4.257799 3.760618 8 H 2.129332 3.059046 2.706220 3.761928 2.552455 9 C 2.944326 3.626427 2.785758 3.553746 2.842104 10 H 3.626428 4.466381 3.291540 4.106204 2.980431 11 C 2.787567 3.295748 3.267646 4.127934 3.529588 12 H 3.554176 4.110789 4.124901 5.068025 4.220047 13 H 2.848398 2.989792 3.536058 4.231288 4.072645 14 C 2.785758 3.291540 2.200000 2.596787 2.512722 15 H 3.553744 4.106205 2.596785 2.748545 2.646061 16 H 2.842104 2.980433 2.512722 2.646063 3.173707 6 7 8 9 10 6 C 0.000000 7 H 1.074285 0.000000 8 H 1.073006 1.810895 0.000000 9 C 2.787557 3.554162 2.848400 0.000000 10 H 3.295741 4.110772 2.989798 1.076031 0.000000 11 C 2.199999 2.595567 2.512793 1.381199 2.113048 12 H 2.595580 2.749192 2.641146 2.132024 2.436100 13 H 2.512797 2.641161 3.173447 2.129316 3.059037 14 C 3.267636 4.124899 3.536069 1.381268 2.113044 15 H 4.127922 5.068022 4.231301 2.132423 2.437097 16 H 3.529579 4.220055 4.072655 2.128539 3.058696 11 12 13 14 15 11 C 0.000000 12 H 1.074281 0.000000 13 H 1.073007 1.810931 0.000000 14 C 2.416098 3.382382 2.706195 0.000000 15 H 3.382559 4.257782 3.761903 1.074109 0.000000 16 H 2.704187 3.760619 2.552428 1.072827 1.810909 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 1.440316 0.000773 0.304564 2 1 0 1.803073 0.002613 1.317602 3 6 0 1.069910 1.207802 -0.255598 4 1 0 1.357428 2.129689 0.214688 5 1 0 0.893033 1.273077 -1.311728 6 6 0 1.070816 -1.208285 -0.251626 7 1 0 1.356110 -2.128099 0.224440 8 1 0 0.897892 -1.279371 -1.308218 9 6 0 -1.440313 0.000808 -0.304562 10 1 0 -1.803071 0.002660 -1.317601 11 6 0 -1.070850 -1.208265 0.251630 12 1 0 -1.356185 -2.128049 -0.224460 13 1 0 -0.897931 -1.279317 1.308227 14 6 0 -1.069876 1.207829 0.255595 15 1 0 -1.357370 2.129721 -0.214694 16 1 0 -0.892998 1.273104 1.311726 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612942 3.6644912 2.3301370 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 227.7263582773 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_freeze_AB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000017 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615182988 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057888 0.000069792 0.000031451 2 1 -0.000021427 -0.000004017 0.000001381 3 6 -0.000745732 -0.000803709 0.011307645 4 1 0.000034470 0.000091377 -0.000047681 5 1 -0.000052415 0.000021595 -0.000053148 6 6 -0.000795778 -0.000897099 0.011304731 7 1 -0.000050981 0.000007001 -0.000149270 8 1 0.000063270 0.000113550 0.000061990 9 6 -0.000065562 0.000064897 -0.000023787 10 1 0.000021931 -0.000001691 -0.000001864 11 6 0.000813645 0.000533649 -0.011325546 12 1 0.000055451 -0.000009200 0.000149105 13 1 -0.000077717 0.000105722 -0.000049267 14 6 0.000757360 0.000606171 -0.011319338 15 1 -0.000044314 0.000080869 0.000057929 16 1 0.000049910 0.000021093 0.000055669 ------------------------------------------------------------------- Cartesian Forces: Max 0.011325546 RMS 0.003281034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010945062 RMS 0.001438183 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -4.75D-06 DEPred=-3.49D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 1.4270D+00 5.0797D-02 Trust test= 1.36D+00 RLast= 1.69D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00830 0.01842 0.02147 0.02437 0.03007 Eigenvalues --- 0.03575 0.04254 0.04853 0.05467 0.05925 Eigenvalues --- 0.06302 0.06809 0.07652 0.07802 0.07976 Eigenvalues --- 0.08107 0.08725 0.09558 0.10112 0.11748 Eigenvalues --- 0.13988 0.14767 0.14947 0.15862 0.16087 Eigenvalues --- 0.20964 0.30511 0.32935 0.36104 0.36536 Eigenvalues --- 0.36540 0.36601 0.38952 0.42090 0.42307 Eigenvalues --- 0.42579 0.42874 0.46301 0.56294 0.57493 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.67007808D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.76538 -0.82931 -0.04024 0.14720 -0.04304 Iteration 1 RMS(Cart)= 0.00191578 RMS(Int)= 0.00000655 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000621 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000621 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03340 -0.00002 0.00004 -0.00014 -0.00010 2.03330 R2 2.61022 -0.00013 -0.00020 -0.00001 -0.00021 2.61000 R3 2.61008 0.00021 0.00037 -0.00001 0.00036 2.61044 R4 2.02977 0.00010 0.00015 0.00005 0.00020 2.02997 R5 2.02735 0.00006 0.00017 -0.00009 0.00007 2.02742 R6 4.15740 -0.01095 0.00000 0.00000 0.00000 4.15740 R7 2.03010 0.00002 -0.00014 0.00010 -0.00004 2.03006 R8 2.02769 0.00050 -0.00010 -0.00013 -0.00022 2.02746 R9 4.15740 -0.00648 0.00000 0.00000 0.00000 4.15739 R10 4.74850 -0.00249 -0.00065 0.00028 -0.00036 4.74813 R11 4.74849 -0.00251 -0.00066 0.00029 -0.00037 4.74812 R12 2.03340 -0.00002 0.00004 -0.00014 -0.00010 2.03330 R13 2.61009 0.00021 0.00038 -0.00002 0.00036 2.61045 R14 2.61022 -0.00012 -0.00021 -0.00001 -0.00022 2.61000 R15 2.03010 0.00000 -0.00014 0.00010 -0.00004 2.03006 R16 2.02769 0.00052 -0.00010 -0.00013 -0.00023 2.02746 R17 2.02977 0.00010 0.00015 0.00005 0.00020 2.02998 R18 2.02735 0.00006 0.00017 -0.00009 0.00007 2.02742 A1 2.06089 -0.00011 0.00077 -0.00041 0.00035 2.06124 A2 2.06099 0.00005 -0.00016 0.00022 0.00006 2.06105 A3 2.12928 0.00007 -0.00046 0.00023 -0.00024 2.12905 A4 2.09517 0.00010 -0.00006 0.00017 0.00013 2.09529 A5 2.09049 -0.00018 0.00028 -0.00035 -0.00006 2.09042 A6 1.73818 0.00034 0.00035 0.00013 0.00048 1.73866 A7 2.00748 0.00001 -0.00003 -0.00008 -0.00010 2.00737 A8 1.73008 -0.00035 -0.00070 0.00046 -0.00025 1.72983 A9 1.63924 0.00015 -0.00015 -0.00003 -0.00017 1.63906 A10 2.09440 -0.00005 0.00013 0.00029 0.00041 2.09482 A11 2.09166 -0.00041 -0.00033 -0.00045 -0.00080 2.09087 A12 1.73991 -0.00072 -0.00047 -0.00027 -0.00074 1.73917 A13 1.55517 -0.00097 -0.00150 -0.00068 -0.00218 1.55299 A14 2.00694 -0.00006 0.00038 -0.00005 0.00031 2.00725 A15 1.72861 0.00017 0.00052 0.00054 0.00106 1.72967 A16 1.47945 0.00007 0.00145 0.00109 0.00255 1.48200 A17 2.07502 0.00210 -0.00008 0.00024 0.00015 2.07517 A18 2.06099 0.00005 -0.00016 0.00022 0.00005 2.06105 A19 2.06089 -0.00012 0.00077 -0.00041 0.00036 2.06124 A20 2.12929 0.00008 -0.00046 0.00023 -0.00024 2.12905 A21 1.73989 -0.00073 -0.00047 -0.00027 -0.00074 1.73916 A22 1.72863 0.00021 0.00052 0.00054 0.00106 1.72969 A23 1.55517 -0.00098 -0.00151 -0.00068 -0.00218 1.55299 A24 1.47944 0.00010 0.00147 0.00110 0.00257 1.48201 A25 2.07503 0.00210 -0.00007 0.00024 0.00016 2.07518 A26 2.09437 -0.00006 0.00015 0.00029 0.00043 2.09481 A27 2.09163 -0.00043 -0.00031 -0.00045 -0.00077 2.09086 A28 2.00700 -0.00003 0.00034 -0.00006 0.00026 2.00727 A29 1.73818 0.00034 0.00034 0.00013 0.00047 1.73866 A30 1.73007 -0.00036 -0.00070 0.00046 -0.00025 1.72983 A31 1.63924 0.00015 -0.00014 -0.00003 -0.00017 1.63907 A32 2.09517 0.00010 -0.00006 0.00018 0.00013 2.09529 A33 2.09049 -0.00018 0.00028 -0.00035 -0.00006 2.09042 A34 2.00748 0.00001 -0.00003 -0.00008 -0.00010 2.00737 D1 0.25218 0.00018 -0.00164 0.00017 -0.00147 0.25071 D2 2.92877 0.00002 -0.00112 -0.00047 -0.00159 2.92717 D3 -1.60611 0.00036 -0.00100 -0.00052 -0.00152 -1.60764 D4 3.11932 0.00024 -0.00109 0.00036 -0.00073 3.11859 D5 -0.48727 0.00007 -0.00057 -0.00028 -0.00086 -0.48813 D6 1.26103 0.00041 -0.00045 -0.00034 -0.00079 1.26025 D7 -0.24796 0.00002 -0.00072 -0.00093 -0.00164 -0.24960 D8 -2.92409 0.00127 -0.00115 -0.00040 -0.00156 -2.92565 D9 1.60943 -0.00026 -0.00036 -0.00035 -0.00071 1.60872 D10 1.20821 -0.00046 0.00008 -0.00008 0.00001 1.20822 D11 -3.11509 -0.00001 -0.00141 -0.00102 -0.00242 -3.11751 D12 0.49196 0.00124 -0.00184 -0.00050 -0.00234 0.48963 D13 -1.25770 -0.00029 -0.00104 -0.00044 -0.00149 -1.25919 D14 -1.65892 -0.00049 -0.00061 -0.00017 -0.00077 -1.65969 D15 -0.96327 0.00022 0.00113 0.00112 0.00225 -0.96102 D16 -3.10619 0.00013 0.00130 0.00075 0.00205 -3.10414 D17 1.15019 0.00014 0.00146 0.00077 0.00223 1.15242 D18 -3.10619 0.00013 0.00129 0.00076 0.00205 -3.10414 D19 1.03408 0.00003 0.00146 0.00039 0.00185 1.03593 D20 -0.99273 0.00004 0.00162 0.00041 0.00203 -0.99070 D21 1.15019 0.00014 0.00145 0.00078 0.00223 1.15242 D22 -0.99273 0.00004 0.00162 0.00041 0.00203 -0.99070 D23 -3.01954 0.00006 0.00177 0.00043 0.00221 -3.01733 D24 0.95545 0.00032 0.00220 0.00072 0.00293 0.95839 D25 3.09760 0.00009 0.00238 0.00111 0.00349 3.10110 D26 3.09763 0.00010 0.00236 0.00111 0.00347 3.10111 D27 -1.04340 -0.00012 0.00254 0.00150 0.00403 -1.03937 D28 -0.60627 -0.00019 0.00027 0.00003 0.00031 -0.60596 D29 -2.17129 0.00015 0.00252 0.00127 0.00378 -2.16752 D30 1.60943 -0.00025 -0.00036 -0.00035 -0.00072 1.60872 D31 1.20821 -0.00045 0.00007 -0.00008 0.00001 1.20822 D32 -0.24795 0.00000 -0.00074 -0.00093 -0.00166 -0.24961 D33 -2.92410 0.00127 -0.00115 -0.00040 -0.00155 -2.92564 D34 -1.25770 -0.00028 -0.00105 -0.00044 -0.00149 -1.25920 D35 -1.65892 -0.00048 -0.00061 -0.00017 -0.00077 -1.65969 D36 -3.11509 -0.00003 -0.00142 -0.00102 -0.00244 -3.11753 D37 0.49195 0.00124 -0.00183 -0.00049 -0.00233 0.48963 D38 -1.60611 0.00036 -0.00100 -0.00052 -0.00152 -1.60763 D39 0.25217 0.00018 -0.00164 0.00018 -0.00146 0.25071 D40 2.92876 0.00002 -0.00112 -0.00047 -0.00159 2.92717 D41 1.26104 0.00041 -0.00045 -0.00034 -0.00078 1.26025 D42 3.11932 0.00024 -0.00109 0.00036 -0.00073 3.11860 D43 -0.48727 0.00007 -0.00057 -0.00029 -0.00086 -0.48813 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.006364 0.001800 NO RMS Displacement 0.001916 0.001200 NO Predicted change in Energy=-1.047839D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719758 0.115452 -1.278889 2 1 0 1.793059 0.179603 -1.319317 3 6 0 0.008061 1.271509 -1.024710 4 1 0 0.490505 2.228182 -1.101940 5 1 0 -1.054576 1.286128 -1.171781 6 6 0 0.146805 -1.136390 -1.165552 7 1 0 0.735830 -2.015770 -1.349349 8 1 0 -0.907879 -1.256148 -1.321720 9 6 0 -0.719727 -0.116443 1.278941 10 1 0 -1.793085 -0.179587 1.319426 11 6 0 -0.009242 -1.273494 1.024617 12 1 0 -0.493497 -2.229372 1.101011 13 1 0 1.053231 -1.290181 1.172807 14 6 0 -0.145455 1.134542 1.165649 15 1 0 -0.732777 2.014805 1.350394 16 1 0 0.909618 1.252399 1.320476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075976 0.000000 3 C 1.381155 2.113118 0.000000 4 H 2.132486 2.437330 1.074216 0.000000 5 H 2.128431 3.058626 1.072866 1.810973 0.000000 6 C 1.381386 2.113204 2.416001 3.382679 2.704061 7 H 2.132446 2.436862 3.382490 4.258230 3.760268 8 H 2.128925 3.058832 2.704849 3.760896 2.550915 9 C 2.944212 3.626662 2.786197 3.553945 2.843478 10 H 3.626661 4.466812 3.293141 4.107937 2.983257 11 C 2.786890 3.294512 3.267581 4.127194 3.531084 12 H 3.554449 4.109682 4.126308 5.068633 4.223639 13 H 2.845666 2.986351 3.533230 4.227294 4.071524 14 C 2.786199 3.293144 2.200000 2.596624 2.512580 15 H 3.553946 4.107940 2.596623 2.748798 2.644974 16 H 2.843483 2.983264 2.512583 2.644978 3.173412 6 7 8 9 10 6 C 0.000000 7 H 1.074263 0.000000 8 H 1.072888 1.810958 0.000000 9 C 2.786883 3.554434 2.845658 0.000000 10 H 3.294505 4.109664 2.986339 1.075976 0.000000 11 C 2.199998 2.596502 2.512598 1.381390 2.113206 12 H 2.596518 2.749752 2.643577 2.132442 2.436853 13 H 2.512604 2.643576 3.173291 2.128921 3.058828 14 C 3.267575 4.126299 3.533227 1.381154 2.113117 15 H 4.127187 5.068624 4.227290 2.132485 2.437328 16 H 3.531081 4.223636 4.071523 2.128431 3.058625 11 12 13 14 15 11 C 0.000000 12 H 1.074263 0.000000 13 H 1.072887 1.810967 0.000000 14 C 2.416005 3.382488 2.704844 0.000000 15 H 3.382683 4.258225 3.760890 1.074217 0.000000 16 H 2.704066 3.760269 2.550910 1.072866 1.810972 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 1.440217 0.000336 0.304756 2 1 0 1.803336 0.000837 1.317607 3 6 0 1.070217 1.207877 -0.254290 4 1 0 1.357134 2.129408 0.217304 5 1 0 0.894459 1.274338 -1.310573 6 6 0 1.070483 -1.208123 -0.253052 7 1 0 1.357051 -2.128821 0.220484 8 1 0 0.895980 -1.276576 -1.309439 9 6 0 -1.440214 0.000366 -0.304756 10 1 0 -1.803330 0.000875 -1.317609 11 6 0 -1.070509 -1.208106 0.253053 12 1 0 -1.357112 -2.128789 -0.220489 13 1 0 -0.896015 -1.276553 1.309441 14 6 0 -1.070191 1.207899 0.254290 15 1 0 -1.357089 2.129435 -0.217305 16 1 0 -0.894434 1.274357 1.310573 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5615395 3.6645258 2.3302839 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 227.7287306342 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_freeze_AB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000024 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615184841 A.U. after 9 cycles NFock= 9 Conv=0.55D-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 0.000021374 -0.000105183 -0.000049892 2 1 0.000013649 0.000006132 0.000015134 3 6 -0.000787781 -0.000683090 0.011271981 4 1 0.000006410 0.000013945 -0.000063598 5 1 -0.000026277 0.000018468 -0.000016916 6 6 -0.000718205 -0.000689505 0.011357971 7 1 -0.000028047 0.000007540 -0.000087247 8 1 -0.000010561 0.000031307 -0.000004347 9 6 -0.000008122 -0.000114652 0.000037173 10 1 -0.000014302 0.000006277 -0.000014377 11 6 0.000713138 0.000727932 -0.011354361 12 1 0.000028997 -0.000000540 0.000086703 13 1 0.000007572 0.000029911 0.000007614 14 6 0.000785524 0.000726731 -0.011269532 15 1 -0.000007482 0.000005591 0.000064701 16 1 0.000024111 0.000019136 0.000018994 ------------------------------------------------------------------- Cartesian Forces: Max 0.011357971 RMS 0.003279693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010884923 RMS 0.001435594 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -1.85D-06 DEPred=-1.05D-06 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 1.4270D+00 4.1400D-02 Trust test= 1.77D+00 RLast= 1.38D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00670 0.01799 0.01983 0.02437 0.02996 Eigenvalues --- 0.03576 0.04144 0.04851 0.05469 0.06050 Eigenvalues --- 0.06283 0.06367 0.07457 0.07664 0.07978 Eigenvalues --- 0.08101 0.08505 0.09051 0.09985 0.11307 Eigenvalues --- 0.14004 0.14735 0.14853 0.16015 0.16089 Eigenvalues --- 0.20968 0.30510 0.32765 0.36095 0.36536 Eigenvalues --- 0.36538 0.36638 0.38951 0.42307 0.42579 Eigenvalues --- 0.42874 0.44926 0.46366 0.56299 0.58044 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.34153295D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.70029 -0.84620 0.07005 0.10328 -0.02741 Iteration 1 RMS(Cart)= 0.00101184 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000086 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03330 0.00001 -0.00007 0.00010 0.00003 2.03333 R2 2.61000 -0.00007 -0.00001 0.00017 0.00017 2.61017 R3 2.61044 0.00008 0.00011 -0.00016 -0.00005 2.61039 R4 2.02997 0.00002 0.00017 -0.00008 0.00009 2.03006 R5 2.02742 0.00003 0.00007 0.00003 0.00010 2.02752 R6 4.15740 -0.01088 0.00000 0.00000 0.00000 4.15740 R7 2.03006 0.00002 -0.00001 -0.00002 -0.00004 2.03002 R8 2.02746 0.00057 -0.00011 0.00011 0.00000 2.02747 R9 4.15739 -0.00652 0.00000 0.00000 0.00000 4.15739 R10 4.74813 -0.00249 -0.00008 -0.00003 -0.00010 4.74803 R11 4.74812 -0.00250 -0.00008 -0.00002 -0.00010 4.74803 R12 2.03330 0.00001 -0.00007 0.00010 0.00003 2.03333 R13 2.61045 0.00008 0.00011 -0.00016 -0.00005 2.61040 R14 2.61000 -0.00007 -0.00001 0.00018 0.00017 2.61017 R15 2.03006 0.00000 -0.00001 -0.00003 -0.00004 2.03003 R16 2.02746 0.00060 -0.00011 0.00011 0.00001 2.02747 R17 2.02998 0.00002 0.00017 -0.00008 0.00009 2.03006 R18 2.02742 0.00003 0.00007 0.00003 0.00010 2.02752 A1 2.06124 -0.00012 0.00004 0.00008 0.00012 2.06137 A2 2.06105 0.00007 0.00008 0.00007 0.00015 2.06120 A3 2.12905 0.00006 -0.00011 -0.00014 -0.00025 2.12880 A4 2.09529 0.00009 -0.00005 -0.00017 -0.00022 2.09507 A5 2.09042 -0.00016 -0.00012 0.00013 0.00001 2.09043 A6 1.73866 0.00032 0.00036 -0.00003 0.00032 1.73898 A7 2.00737 0.00001 -0.00031 0.00007 -0.00023 2.00714 A8 1.72983 -0.00034 0.00056 0.00014 0.00070 1.73053 A9 1.63906 0.00014 0.00012 -0.00016 -0.00004 1.63902 A10 2.09482 -0.00006 0.00017 0.00000 0.00017 2.09498 A11 2.09087 -0.00038 -0.00051 0.00003 -0.00048 2.09039 A12 1.73917 -0.00069 -0.00020 -0.00003 -0.00022 1.73894 A13 1.55299 -0.00094 -0.00088 -0.00014 -0.00102 1.55198 A14 2.00725 -0.00008 0.00016 -0.00012 0.00004 2.00728 A15 1.72967 0.00014 0.00061 0.00029 0.00090 1.73057 A16 1.48200 0.00002 0.00134 0.00037 0.00171 1.48371 A17 2.07517 0.00211 0.00012 0.00001 0.00012 2.07529 A18 2.06105 0.00007 0.00008 0.00007 0.00015 2.06120 A19 2.06124 -0.00013 0.00004 0.00008 0.00012 2.06137 A20 2.12905 0.00007 -0.00011 -0.00014 -0.00025 2.12880 A21 1.73916 -0.00070 -0.00019 -0.00003 -0.00022 1.73894 A22 1.72969 0.00018 0.00061 0.00028 0.00089 1.73057 A23 1.55299 -0.00094 -0.00089 -0.00013 -0.00102 1.55197 A24 1.48201 0.00004 0.00135 0.00036 0.00171 1.48372 A25 2.07518 0.00211 0.00012 0.00000 0.00012 2.07530 A26 2.09481 -0.00007 0.00019 -0.00001 0.00018 2.09499 A27 2.09086 -0.00038 -0.00049 0.00002 -0.00046 2.09039 A28 2.00727 -0.00007 0.00012 -0.00011 0.00001 2.00727 A29 1.73866 0.00033 0.00036 -0.00003 0.00033 1.73898 A30 1.72983 -0.00034 0.00056 0.00014 0.00070 1.73053 A31 1.63907 0.00014 0.00012 -0.00016 -0.00004 1.63903 A32 2.09529 0.00009 -0.00005 -0.00017 -0.00022 2.09507 A33 2.09042 -0.00016 -0.00012 0.00013 0.00001 2.09043 A34 2.00737 0.00001 -0.00031 0.00007 -0.00023 2.00714 D1 0.25071 0.00020 0.00020 0.00011 0.00030 0.25101 D2 2.92717 0.00005 -0.00103 0.00019 -0.00083 2.92634 D3 -1.60764 0.00037 -0.00070 0.00002 -0.00068 -1.60832 D4 3.11859 0.00024 0.00025 0.00019 0.00043 3.11902 D5 -0.48813 0.00009 -0.00098 0.00027 -0.00071 -0.48884 D6 1.26025 0.00041 -0.00065 0.00009 -0.00055 1.25969 D7 -0.24960 0.00004 -0.00104 -0.00038 -0.00142 -0.25102 D8 -2.92565 0.00130 -0.00064 -0.00011 -0.00075 -2.92640 D9 1.60872 -0.00026 -0.00037 -0.00005 -0.00042 1.60830 D10 1.20822 -0.00048 -0.00002 -0.00003 -0.00005 1.20818 D11 -3.11751 0.00002 -0.00108 -0.00046 -0.00154 -3.11905 D12 0.48963 0.00129 -0.00069 -0.00019 -0.00087 0.48875 D13 -1.25919 -0.00027 -0.00041 -0.00013 -0.00054 -1.25974 D14 -1.65969 -0.00050 -0.00006 -0.00011 -0.00017 -1.65986 D15 -0.96102 0.00021 0.00116 -0.00007 0.00109 -0.95993 D16 -3.10414 0.00012 0.00094 0.00008 0.00101 -3.10313 D17 1.15242 0.00013 0.00113 0.00002 0.00115 1.15357 D18 -3.10414 0.00012 0.00094 0.00008 0.00101 -3.10313 D19 1.03593 0.00004 0.00071 0.00022 0.00093 1.03686 D20 -0.99070 0.00005 0.00091 0.00017 0.00107 -0.98963 D21 1.15242 0.00013 0.00114 0.00002 0.00115 1.15357 D22 -0.99070 0.00005 0.00091 0.00017 0.00107 -0.98963 D23 -3.01733 0.00006 0.00111 0.00011 0.00121 -3.01612 D24 0.95839 0.00032 0.00129 0.00027 0.00156 0.95995 D25 3.10110 0.00009 0.00162 0.00034 0.00196 3.10306 D26 3.10111 0.00009 0.00160 0.00034 0.00195 3.10305 D27 -1.03937 -0.00014 0.00193 0.00041 0.00234 -1.03703 D28 -0.60596 -0.00021 0.00013 -0.00011 0.00002 -0.60593 D29 -2.16752 0.00013 0.00181 0.00020 0.00201 -2.16551 D30 1.60872 -0.00025 -0.00037 -0.00005 -0.00042 1.60830 D31 1.20822 -0.00047 -0.00002 -0.00003 -0.00004 1.20818 D32 -0.24961 0.00002 -0.00104 -0.00037 -0.00142 -0.25103 D33 -2.92564 0.00130 -0.00064 -0.00011 -0.00075 -2.92639 D34 -1.25920 -0.00027 -0.00041 -0.00013 -0.00054 -1.25974 D35 -1.65969 -0.00049 -0.00006 -0.00011 -0.00016 -1.65986 D36 -3.11753 0.00000 -0.00108 -0.00045 -0.00154 -3.11906 D37 0.48963 0.00129 -0.00068 -0.00019 -0.00087 0.48876 D38 -1.60763 0.00037 -0.00069 0.00001 -0.00068 -1.60831 D39 0.25071 0.00020 0.00020 0.00010 0.00030 0.25102 D40 2.92717 0.00005 -0.00103 0.00019 -0.00083 2.92634 D41 1.26025 0.00041 -0.00065 0.00009 -0.00056 1.25970 D42 3.11860 0.00024 0.00025 0.00018 0.00043 3.11902 D43 -0.48813 0.00009 -0.00098 0.00027 -0.00071 -0.48883 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003248 0.001800 NO RMS Displacement 0.001012 0.001200 YES Predicted change in Energy=-3.289238D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720085 0.115073 -1.278891 2 1 0 1.793434 0.178632 -1.319396 3 6 0 0.008854 1.271509 -1.024654 4 1 0 0.491858 2.227925 -1.102237 5 1 0 -1.053729 1.286826 -1.172412 6 6 0 0.146266 -1.136347 -1.165587 7 1 0 0.734166 -2.016179 -1.350703 8 1 0 -0.908671 -1.254733 -1.321105 9 6 0 -0.720011 -0.116852 1.278900 10 1 0 -1.793349 -0.180595 1.319392 11 6 0 -0.008714 -1.273390 1.024663 12 1 0 -0.491778 -2.229746 1.102315 13 1 0 1.053851 -1.288634 1.172364 14 6 0 -0.146245 1.134461 1.165588 15 1 0 -0.734089 2.014367 1.350648 16 1 0 0.908701 1.252919 1.321178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 C 1.381243 2.113287 0.000000 4 H 2.132472 2.437388 1.074264 0.000000 5 H 2.128558 3.058764 1.072917 1.810919 0.000000 6 C 1.381361 2.113289 2.415889 3.382569 2.704035 7 H 2.132508 2.437257 3.382496 4.258270 3.760080 8 H 2.128614 3.058743 2.704003 3.760091 2.550034 9 C 2.944480 3.627101 2.786603 3.554774 2.844400 10 H 3.627099 4.467356 3.294101 4.109432 2.984871 11 C 2.786635 3.294043 3.267495 4.127164 3.531841 12 H 3.554847 4.109400 4.127157 5.069361 4.225690 13 H 2.844371 2.984748 3.531748 4.225617 4.070979 14 C 2.786603 3.294103 2.200000 2.597281 2.512566 15 H 3.554773 4.109433 2.597280 2.750491 2.645244 16 H 2.844402 2.984875 2.512568 2.645247 3.173369 6 7 8 9 10 6 C 0.000000 7 H 1.074243 0.000000 8 H 1.072890 1.810964 0.000000 9 C 2.786633 3.554840 2.844361 0.000000 10 H 3.294039 4.109392 2.984737 1.075992 0.000000 11 C 2.199998 2.597300 2.512548 1.381362 2.113288 12 H 2.597307 2.750608 2.645263 2.132509 2.437258 13 H 2.512552 2.645257 3.173331 2.128617 3.058744 14 C 3.267493 4.127151 3.531739 1.381243 2.113287 15 H 4.127161 5.069356 4.225607 2.132472 2.437389 16 H 3.531841 4.225684 4.070972 2.128558 3.058765 11 12 13 14 15 11 C 0.000000 12 H 1.074243 0.000000 13 H 1.072890 1.810958 0.000000 14 C 2.415889 3.382497 2.704009 0.000000 15 H 3.382570 4.258272 3.760097 1.074264 0.000000 16 H 2.704036 3.760080 2.550041 1.072917 1.810919 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 1.440333 0.000026 0.304849 2 1 0 1.803641 -0.000069 1.317650 3 6 0 1.070359 1.207921 -0.253668 4 1 0 1.357821 2.129143 0.218303 5 1 0 0.895171 1.275033 -1.310056 6 6 0 1.070330 -1.207968 -0.253727 7 1 0 1.357856 -2.129127 0.218283 8 1 0 0.895083 -1.275001 -1.310083 9 6 0 -1.440332 0.000043 -0.304850 10 1 0 -1.803637 -0.000048 -1.317651 11 6 0 -1.070344 -1.207957 0.253726 12 1 0 -1.357887 -2.129113 -0.218280 13 1 0 -0.895103 -1.274999 1.310082 14 6 0 -1.070344 1.207932 0.253669 15 1 0 -1.357796 2.129159 -0.218301 16 1 0 -0.895158 1.275042 1.310057 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619059 3.6640222 2.3302152 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 227.7248018373 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_freeze_AB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000029 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615185337 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013324 -0.000072284 -0.000015792 2 1 -0.000003544 0.000008063 0.000006857 3 6 -0.000797853 -0.000656935 0.011240014 4 1 -0.000004598 -0.000006862 -0.000016743 5 1 0.000009132 -0.000003696 0.000001221 6 6 -0.000754663 -0.000659185 0.011284970 7 1 -0.000008064 -0.000008339 -0.000022493 8 1 -0.000006813 -0.000006137 -0.000012297 9 6 0.000021864 -0.000071827 0.000007532 10 1 0.000002553 0.000009245 -0.000005752 11 6 0.000749807 0.000746656 -0.011279019 12 1 0.000008453 -0.000009468 0.000020758 13 1 0.000007753 -0.000005698 0.000011280 14 6 0.000792487 0.000749311 -0.011234623 15 1 0.000005459 -0.000008283 0.000015853 16 1 -0.000008650 -0.000004562 -0.000001766 ------------------------------------------------------------------- Cartesian Forces: Max 0.011284970 RMS 0.003264446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010931111 RMS 0.001439698 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -4.96D-07 DEPred=-3.29D-07 R= 1.51D+00 Trust test= 1.51D+00 RLast= 7.67D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00674 0.01770 0.02027 0.02437 0.02971 Eigenvalues --- 0.03576 0.03738 0.04850 0.05041 0.05471 Eigenvalues --- 0.06258 0.06317 0.07136 0.07665 0.07977 Eigenvalues --- 0.08085 0.08180 0.09052 0.09995 0.11404 Eigenvalues --- 0.14372 0.14755 0.14866 0.16089 0.16096 Eigenvalues --- 0.20970 0.30513 0.32909 0.36114 0.36536 Eigenvalues --- 0.36542 0.36699 0.38952 0.42307 0.42606 Eigenvalues --- 0.42874 0.42995 0.47527 0.56302 0.58285 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.24417717D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26260 -0.31623 -0.01454 0.08195 -0.01378 Iteration 1 RMS(Cart)= 0.00010487 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00001 -0.00002 -0.00001 2.03332 R2 2.61017 -0.00010 0.00012 -0.00001 0.00011 2.61028 R3 2.61039 0.00009 -0.00004 -0.00006 -0.00010 2.61030 R4 2.03006 -0.00001 0.00001 -0.00002 -0.00001 2.03006 R5 2.02752 -0.00001 0.00002 -0.00003 -0.00001 2.02750 R6 4.15740 -0.01093 0.00000 0.00000 0.00000 4.15740 R7 2.03002 0.00003 0.00000 0.00001 0.00002 2.03004 R8 2.02747 0.00056 0.00003 0.00000 0.00002 2.02749 R9 4.15739 -0.00652 0.00000 0.00000 0.00000 4.15740 R10 4.74803 -0.00248 0.00011 -0.00007 0.00004 4.74807 R11 4.74803 -0.00249 0.00011 -0.00007 0.00004 4.74807 R12 2.03333 0.00000 0.00001 -0.00002 -0.00001 2.03332 R13 2.61040 0.00010 -0.00004 -0.00006 -0.00010 2.61030 R14 2.61017 -0.00010 0.00012 -0.00001 0.00011 2.61028 R15 2.03003 0.00001 0.00000 0.00001 0.00002 2.03004 R16 2.02747 0.00059 0.00003 0.00000 0.00003 2.02749 R17 2.03006 -0.00001 0.00001 -0.00002 -0.00001 2.03006 R18 2.02752 -0.00001 0.00002 -0.00003 -0.00001 2.02750 A1 2.06137 -0.00014 -0.00004 -0.00006 -0.00010 2.06126 A2 2.06120 0.00006 0.00002 0.00003 0.00005 2.06125 A3 2.12880 0.00008 0.00000 0.00004 0.00004 2.12884 A4 2.09507 0.00010 -0.00005 0.00001 -0.00004 2.09503 A5 2.09043 -0.00017 0.00000 -0.00007 -0.00007 2.09036 A6 1.73898 0.00032 0.00003 -0.00002 0.00001 1.73899 A7 2.00714 0.00002 -0.00008 0.00005 -0.00003 2.00711 A8 1.73053 -0.00037 0.00027 0.00002 0.00029 1.73082 A9 1.63902 0.00014 0.00000 0.00002 0.00002 1.63904 A10 2.09498 -0.00004 0.00002 0.00003 0.00005 2.09503 A11 2.09039 -0.00036 -0.00007 0.00003 -0.00004 2.09035 A12 1.73894 -0.00070 0.00002 -0.00001 0.00002 1.73896 A13 1.55198 -0.00093 -0.00002 0.00002 0.00000 1.55198 A14 2.00728 -0.00010 -0.00004 -0.00007 -0.00011 2.00717 A15 1.73057 0.00012 0.00014 0.00006 0.00020 1.73077 A16 1.48371 -0.00002 0.00019 0.00005 0.00024 1.48395 A17 2.07529 0.00212 0.00006 -0.00003 0.00002 2.07532 A18 2.06120 0.00006 0.00002 0.00003 0.00005 2.06125 A19 2.06137 -0.00014 -0.00004 -0.00006 -0.00011 2.06126 A20 2.12880 0.00008 0.00000 0.00004 0.00004 2.12884 A21 1.73894 -0.00071 0.00002 0.00000 0.00002 1.73896 A22 1.73057 0.00014 0.00013 0.00006 0.00019 1.73077 A23 1.55197 -0.00094 -0.00002 0.00002 0.00000 1.55198 A24 1.48372 0.00001 0.00019 0.00004 0.00023 1.48395 A25 2.07530 0.00211 0.00006 -0.00004 0.00002 2.07532 A26 2.09499 -0.00005 0.00002 0.00003 0.00005 2.09503 A27 2.09039 -0.00036 -0.00007 0.00003 -0.00004 2.09035 A28 2.00727 -0.00009 -0.00004 -0.00006 -0.00011 2.00717 A29 1.73898 0.00032 0.00003 -0.00002 0.00001 1.73899 A30 1.73053 -0.00037 0.00027 0.00002 0.00029 1.73082 A31 1.63903 0.00014 0.00000 0.00002 0.00002 1.63904 A32 2.09507 0.00010 -0.00005 0.00001 -0.00004 2.09503 A33 2.09043 -0.00017 0.00000 -0.00007 -0.00007 2.09036 A34 2.00714 0.00002 -0.00008 0.00005 -0.00003 2.00711 D1 0.25101 0.00018 0.00034 -0.00002 0.00032 0.25133 D2 2.92634 0.00006 -0.00001 -0.00002 -0.00003 2.92631 D3 -1.60832 0.00038 0.00001 -0.00003 -0.00002 -1.60834 D4 3.11902 0.00022 0.00026 0.00003 0.00029 3.11931 D5 -0.48884 0.00010 -0.00009 0.00003 -0.00006 -0.48890 D6 1.25969 0.00042 -0.00007 0.00002 -0.00005 1.25964 D7 -0.25102 0.00007 -0.00024 -0.00004 -0.00028 -0.25130 D8 -2.92640 0.00130 0.00000 0.00000 0.00000 -2.92640 D9 1.60830 -0.00027 -0.00006 0.00004 -0.00002 1.60828 D10 1.20818 -0.00050 -0.00003 0.00002 -0.00001 1.20817 D11 -3.11905 0.00006 -0.00015 -0.00008 -0.00023 -3.11928 D12 0.48875 0.00129 0.00009 -0.00004 0.00006 0.48881 D13 -1.25974 -0.00028 0.00003 0.00000 0.00004 -1.25970 D14 -1.65986 -0.00051 0.00006 -0.00002 0.00004 -1.65981 D15 -0.95993 0.00022 0.00009 0.00002 0.00011 -0.95982 D16 -3.10313 0.00013 0.00005 0.00001 0.00006 -3.10306 D17 1.15357 0.00013 0.00009 -0.00005 0.00004 1.15361 D18 -3.10313 0.00013 0.00005 0.00001 0.00006 -3.10307 D19 1.03686 0.00003 0.00002 -0.00001 0.00001 1.03687 D20 -0.98963 0.00004 0.00006 -0.00007 -0.00001 -0.98964 D21 1.15357 0.00013 0.00009 -0.00005 0.00004 1.15361 D22 -0.98963 0.00004 0.00006 -0.00007 -0.00001 -0.98964 D23 -3.01612 0.00005 0.00010 -0.00013 -0.00003 -3.01615 D24 0.95995 0.00030 0.00005 -0.00005 0.00000 0.95995 D25 3.10306 0.00007 0.00012 0.00000 0.00011 3.10317 D26 3.10305 0.00007 0.00012 0.00000 0.00012 3.10317 D27 -1.03703 -0.00015 0.00018 0.00005 0.00023 -1.03680 D28 -0.60593 -0.00021 -0.00004 -0.00004 -0.00008 -0.60602 D29 -2.16551 0.00011 0.00011 -0.00004 0.00007 -2.16544 D30 1.60830 -0.00026 -0.00006 0.00004 -0.00002 1.60828 D31 1.20818 -0.00049 -0.00003 0.00002 -0.00001 1.20817 D32 -0.25103 0.00005 -0.00024 -0.00004 -0.00028 -0.25131 D33 -2.92639 0.00130 0.00000 0.00000 0.00000 -2.92639 D34 -1.25974 -0.00027 0.00003 0.00000 0.00004 -1.25970 D35 -1.65986 -0.00050 0.00006 -0.00002 0.00004 -1.65981 D36 -3.11906 0.00004 -0.00015 -0.00008 -0.00023 -3.11929 D37 0.48876 0.00129 0.00009 -0.00004 0.00005 0.48881 D38 -1.60831 0.00038 0.00001 -0.00004 -0.00003 -1.60834 D39 0.25102 0.00018 0.00034 -0.00002 0.00032 0.25133 D40 2.92634 0.00006 -0.00001 -0.00002 -0.00003 2.92631 D41 1.25970 0.00042 -0.00007 0.00002 -0.00006 1.25964 D42 3.11902 0.00022 0.00026 0.00003 0.00029 3.11931 D43 -0.48883 0.00010 -0.00009 0.00003 -0.00006 -0.48890 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000534 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-5.767516D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3812 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3814 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0743 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0729 -DE/DX = 0.0 ! ! R6 R(3,14) 2.2 -DE/DX = -0.0109 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0729 -DE/DX = 0.0006 ! ! R9 R(6,11) 2.2 -DE/DX = -0.0065 ! ! R10 R(6,13) 2.5126 -DE/DX = -0.0025 ! ! R11 R(8,11) 2.5125 -DE/DX = -0.0025 ! ! R12 R(9,10) 1.076 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3814 -DE/DX = 0.0001 ! ! R14 R(9,14) 1.3812 -DE/DX = -0.0001 ! ! R15 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0729 -DE/DX = 0.0006 ! ! R17 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0729 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1077 -DE/DX = -0.0001 ! ! A2 A(2,1,6) 118.0981 -DE/DX = 0.0001 ! ! A3 A(3,1,6) 121.971 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 120.0389 -DE/DX = 0.0001 ! ! A5 A(1,3,5) 119.7731 -DE/DX = -0.0002 ! ! A6 A(1,3,14) 99.6363 -DE/DX = 0.0003 ! ! A7 A(4,3,5) 115.0006 -DE/DX = 0.0 ! ! A8 A(4,3,14) 99.1522 -DE/DX = -0.0004 ! ! A9 A(5,3,14) 93.9091 -DE/DX = 0.0001 ! ! A10 A(1,6,7) 120.0338 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.7703 -DE/DX = -0.0004 ! ! A12 A(1,6,11) 99.6341 -DE/DX = -0.0007 ! ! A13 A(1,6,13) 88.9217 -DE/DX = -0.0009 ! ! A14 A(7,6,8) 115.0089 -DE/DX = -0.0001 ! ! A15 A(7,6,11) 99.1542 -DE/DX = 0.0001 ! ! A16 A(7,6,13) 85.0101 -DE/DX = 0.0 ! ! A17 A(8,6,13) 118.9056 -DE/DX = 0.0021 ! ! A18 A(10,9,11) 118.098 -DE/DX = 0.0001 ! ! A19 A(10,9,14) 118.1077 -DE/DX = -0.0001 ! ! A20 A(11,9,14) 121.971 -DE/DX = 0.0001 ! ! A21 A(6,11,9) 99.634 -DE/DX = -0.0007 ! ! A22 A(6,11,12) 99.1546 -DE/DX = 0.0001 ! ! A23 A(8,11,9) 88.9214 -DE/DX = -0.0009 ! ! A24 A(8,11,12) 85.0107 -DE/DX = 0.0 ! ! A25 A(8,11,13) 118.9059 -DE/DX = 0.0021 ! ! A26 A(9,11,12) 120.0339 -DE/DX = 0.0 ! ! A27 A(9,11,13) 119.7706 -DE/DX = -0.0004 ! ! A28 A(12,11,13) 115.0084 -DE/DX = -0.0001 ! ! A29 A(3,14,9) 99.6363 -DE/DX = 0.0003 ! ! A30 A(3,14,15) 99.1521 -DE/DX = -0.0004 ! ! A31 A(3,14,16) 93.9092 -DE/DX = 0.0001 ! ! A32 A(9,14,15) 120.0389 -DE/DX = 0.0001 ! ! A33 A(9,14,16) 119.7731 -DE/DX = -0.0002 ! ! A34 A(15,14,16) 115.0006 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 14.382 -DE/DX = 0.0002 ! ! D2 D(2,1,3,5) 167.6669 -DE/DX = 0.0001 ! ! D3 D(2,1,3,14) -92.1497 -DE/DX = 0.0004 ! ! D4 D(6,1,3,4) 178.7069 -DE/DX = 0.0002 ! ! D5 D(6,1,3,5) -28.0082 -DE/DX = 0.0001 ! ! D6 D(6,1,3,14) 72.1752 -DE/DX = 0.0004 ! ! D7 D(2,1,6,7) -14.3822 -DE/DX = 0.0001 ! ! D8 D(2,1,6,8) -167.6703 -DE/DX = 0.0013 ! ! D9 D(2,1,6,11) 92.1488 -DE/DX = -0.0003 ! ! D10 D(2,1,6,13) 69.2236 -DE/DX = -0.0005 ! ! D11 D(3,1,6,7) -178.7085 -DE/DX = 0.0001 ! ! D12 D(3,1,6,8) 28.0034 -DE/DX = 0.0013 ! ! D13 D(3,1,6,11) -72.1775 -DE/DX = -0.0003 ! ! D14 D(3,1,6,13) -95.1028 -DE/DX = -0.0005 ! ! D15 D(1,3,14,9) -54.9997 -DE/DX = 0.0002 ! ! D16 D(1,3,14,15) -177.796 -DE/DX = 0.0001 ! ! D17 D(1,3,14,16) 66.0947 -DE/DX = 0.0001 ! ! D18 D(4,3,14,9) -177.796 -DE/DX = 0.0001 ! ! D19 D(4,3,14,15) 59.4077 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) -56.7016 -DE/DX = 0.0 ! ! D21 D(5,3,14,9) 66.0947 -DE/DX = 0.0001 ! ! D22 D(5,3,14,15) -56.7016 -DE/DX = 0.0 ! ! D23 D(5,3,14,16) -172.8109 -DE/DX = 0.0 ! ! D24 D(1,6,11,9) 55.001 -DE/DX = 0.0003 ! ! D25 D(1,6,11,12) 177.792 -DE/DX = 0.0001 ! ! D26 D(7,6,11,9) 177.7918 -DE/DX = 0.0001 ! ! D27 D(7,6,11,12) -59.4172 -DE/DX = -0.0001 ! ! D28 D(8,7,12,6) -34.7174 -DE/DX = -0.0002 ! ! D29 D(6,8,11,12) -124.0746 -DE/DX = 0.0001 ! ! D30 D(10,9,11,6) 92.1487 -DE/DX = -0.0003 ! ! D31 D(10,9,11,8) 69.2235 -DE/DX = -0.0005 ! ! D32 D(10,9,11,12) -14.3827 -DE/DX = 0.0001 ! ! D33 D(10,9,11,13) -167.6701 -DE/DX = 0.0013 ! ! D34 D(14,9,11,6) -72.1776 -DE/DX = -0.0003 ! ! D35 D(14,9,11,8) -95.1028 -DE/DX = -0.0005 ! ! D36 D(14,9,11,12) -178.709 -DE/DX = 0.0 ! ! D37 D(14,9,11,13) 28.0036 -DE/DX = 0.0013 ! ! D38 D(10,9,14,3) -92.1496 -DE/DX = 0.0004 ! ! D39 D(10,9,14,15) 14.3821 -DE/DX = 0.0002 ! ! D40 D(10,9,14,16) 167.667 -DE/DX = 0.0001 ! ! D41 D(11,9,14,3) 72.1753 -DE/DX = 0.0004 ! ! D42 D(11,9,14,15) 178.7069 -DE/DX = 0.0002 ! ! D43 D(11,9,14,16) -28.0082 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720085 0.115073 -1.278891 2 1 0 1.793434 0.178632 -1.319396 3 6 0 0.008854 1.271509 -1.024654 4 1 0 0.491858 2.227925 -1.102237 5 1 0 -1.053729 1.286826 -1.172412 6 6 0 0.146266 -1.136347 -1.165587 7 1 0 0.734166 -2.016179 -1.350703 8 1 0 -0.908671 -1.254733 -1.321105 9 6 0 -0.720011 -0.116852 1.278900 10 1 0 -1.793349 -0.180595 1.319392 11 6 0 -0.008714 -1.273390 1.024663 12 1 0 -0.491778 -2.229746 1.102315 13 1 0 1.053851 -1.288634 1.172364 14 6 0 -0.146245 1.134461 1.165588 15 1 0 -0.734089 2.014367 1.350648 16 1 0 0.908701 1.252919 1.321178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 C 1.381243 2.113287 0.000000 4 H 2.132472 2.437388 1.074264 0.000000 5 H 2.128558 3.058764 1.072917 1.810919 0.000000 6 C 1.381361 2.113289 2.415889 3.382569 2.704035 7 H 2.132508 2.437257 3.382496 4.258270 3.760080 8 H 2.128614 3.058743 2.704003 3.760091 2.550034 9 C 2.944480 3.627101 2.786603 3.554774 2.844400 10 H 3.627099 4.467356 3.294101 4.109432 2.984871 11 C 2.786635 3.294043 3.267495 4.127164 3.531841 12 H 3.554847 4.109400 4.127157 5.069361 4.225690 13 H 2.844371 2.984748 3.531748 4.225617 4.070979 14 C 2.786603 3.294103 2.200000 2.597281 2.512566 15 H 3.554773 4.109433 2.597280 2.750491 2.645244 16 H 2.844402 2.984875 2.512568 2.645247 3.173369 6 7 8 9 10 6 C 0.000000 7 H 1.074243 0.000000 8 H 1.072890 1.810964 0.000000 9 C 2.786633 3.554840 2.844361 0.000000 10 H 3.294039 4.109392 2.984737 1.075992 0.000000 11 C 2.199998 2.597300 2.512548 1.381362 2.113288 12 H 2.597307 2.750608 2.645263 2.132509 2.437258 13 H 2.512552 2.645257 3.173331 2.128617 3.058744 14 C 3.267493 4.127151 3.531739 1.381243 2.113287 15 H 4.127161 5.069356 4.225607 2.132472 2.437389 16 H 3.531841 4.225684 4.070972 2.128558 3.058765 11 12 13 14 15 11 C 0.000000 12 H 1.074243 0.000000 13 H 1.072890 1.810958 0.000000 14 C 2.415889 3.382497 2.704009 0.000000 15 H 3.382570 4.258272 3.760097 1.074264 0.000000 16 H 2.704036 3.760080 2.550041 1.072917 1.810919 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 1.440333 0.000026 0.304849 2 1 0 1.803641 -0.000069 1.317650 3 6 0 1.070359 1.207921 -0.253668 4 1 0 1.357821 2.129143 0.218303 5 1 0 0.895171 1.275033 -1.310056 6 6 0 1.070330 -1.207968 -0.253727 7 1 0 1.357856 -2.129127 0.218283 8 1 0 0.895083 -1.275001 -1.310083 9 6 0 -1.440332 0.000043 -0.304850 10 1 0 -1.803637 -0.000048 -1.317651 11 6 0 -1.070344 -1.207957 0.253726 12 1 0 -1.357887 -2.129113 -0.218280 13 1 0 -0.895103 -1.274999 1.310082 14 6 0 -1.070344 1.207932 0.253669 15 1 0 -1.357796 2.129159 -0.218301 16 1 0 -0.895158 1.275042 1.310057 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619059 3.6640222 2.3302152 ********************************************************************** 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 -- -11.17052 -11.16986 -11.16961 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08958 -1.03946 -0.94006 -0.87943 Alpha occ. eigenvalues -- -0.75812 -0.74720 -0.65314 -0.63691 -0.60336 Alpha occ. eigenvalues -- -0.57886 -0.52961 -0.51244 -0.50424 -0.49623 Alpha occ. eigenvalues -- -0.47970 -0.30273 -0.30055 Alpha virt. eigenvalues -- 0.15806 0.16897 0.28178 0.28800 0.31314 Alpha virt. eigenvalues -- 0.31969 0.32723 0.32984 0.37700 0.38175 Alpha virt. eigenvalues -- 0.38745 0.38748 0.41750 0.53955 0.53996 Alpha virt. eigenvalues -- 0.58239 0.58631 0.87534 0.88088 0.88579 Alpha virt. eigenvalues -- 0.93207 0.98204 0.99649 1.06223 1.07157 Alpha virt. eigenvalues -- 1.07219 1.08347 1.11639 1.13242 1.18320 Alpha virt. eigenvalues -- 1.24298 1.30017 1.30331 1.31631 1.33881 Alpha virt. eigenvalues -- 1.34741 1.38112 1.40394 1.41094 1.43297 Alpha virt. eigenvalues -- 1.46207 1.51053 1.60784 1.64803 1.65646 Alpha virt. eigenvalues -- 1.75802 1.86354 1.97262 2.23381 2.26209 Alpha virt. eigenvalues -- 2.66249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272780 0.405895 0.441327 -0.046111 -0.051662 0.441274 2 H 0.405895 0.464191 -0.040890 -0.002139 0.002194 -0.040896 3 C 0.441327 -0.040890 5.304187 0.389710 0.397117 -0.106034 4 H -0.046111 -0.002139 0.389710 0.470945 -0.023617 0.003065 5 H -0.051662 0.002194 0.397117 -0.023617 0.469684 0.000587 6 C 0.441274 -0.040896 -0.106034 0.003065 0.000587 5.304172 7 H -0.046111 -0.002138 0.003065 -0.000058 -0.000016 0.389707 8 H -0.051658 0.002194 0.000592 -0.000016 0.001812 0.397106 9 C -0.038467 0.000026 -0.036299 0.000513 -0.003745 -0.036293 10 H 0.000026 0.000003 0.000132 -0.000007 0.000265 0.000132 11 C -0.036293 0.000132 -0.016864 0.000124 0.000322 0.096429 12 H 0.000513 -0.000007 0.000124 0.000000 -0.000005 -0.006585 13 H -0.003744 0.000266 0.000322 -0.000005 0.000002 -0.011856 14 C -0.036299 0.000132 0.096330 -0.006582 -0.011854 -0.016864 15 H 0.000513 -0.000007 -0.006582 -0.000047 -0.000246 0.000124 16 H -0.003745 0.000265 -0.011854 -0.000246 0.000524 0.000322 7 8 9 10 11 12 1 C -0.046111 -0.051658 -0.038467 0.000026 -0.036293 0.000513 2 H -0.002138 0.002194 0.000026 0.000003 0.000132 -0.000007 3 C 0.003065 0.000592 -0.036299 0.000132 -0.016864 0.000124 4 H -0.000058 -0.000016 0.000513 -0.000007 0.000124 0.000000 5 H -0.000016 0.001812 -0.003745 0.000265 0.000322 -0.000005 6 C 0.389707 0.397106 -0.036293 0.000132 0.096429 -0.006585 7 H 0.470936 -0.023609 0.000513 -0.000007 -0.006585 -0.000047 8 H -0.023609 0.469672 -0.003744 0.000266 -0.011856 -0.000246 9 C 0.000513 -0.003744 5.272779 0.405895 0.441275 -0.046111 10 H -0.000007 0.000266 0.405895 0.464191 -0.040897 -0.002138 11 C -0.006585 -0.011856 0.441275 -0.040897 5.304171 0.389707 12 H -0.000047 -0.000246 -0.046111 -0.002138 0.389707 0.470938 13 H -0.000246 0.000524 -0.051657 0.002194 0.397106 -0.023610 14 C 0.000124 0.000322 0.441327 -0.040890 -0.106034 0.003065 15 H 0.000000 -0.000005 -0.046111 -0.002139 0.003065 -0.000058 16 H -0.000005 0.000002 -0.051662 0.002194 0.000587 -0.000016 13 14 15 16 1 C -0.003744 -0.036299 0.000513 -0.003745 2 H 0.000266 0.000132 -0.000007 0.000265 3 C 0.000322 0.096330 -0.006582 -0.011854 4 H -0.000005 -0.006582 -0.000047 -0.000246 5 H 0.000002 -0.011854 -0.000246 0.000524 6 C -0.011856 -0.016864 0.000124 0.000322 7 H -0.000246 0.000124 0.000000 -0.000005 8 H 0.000524 0.000322 -0.000005 0.000002 9 C -0.051657 0.441327 -0.046111 -0.051662 10 H 0.002194 -0.040890 -0.002139 0.002194 11 C 0.397106 -0.106034 0.003065 0.000587 12 H -0.023610 0.003065 -0.000058 -0.000016 13 H 0.469673 0.000592 -0.000016 0.001812 14 C 0.000592 5.304188 0.389710 0.397117 15 H -0.000016 0.389710 0.470945 -0.023617 16 H 0.001812 0.397117 -0.023617 0.469684 Mulliken charges: 1 1 C -0.248239 2 H 0.210779 3 C -0.414383 4 H 0.214473 5 H 0.218639 6 C -0.414390 7 H 0.214478 8 H 0.218644 9 C -0.248239 10 H 0.210779 11 C -0.414389 12 H 0.214477 13 H 0.218644 14 C -0.414383 15 H 0.214473 16 H 0.218639 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037460 3 C 0.018728 6 C 0.018732 9 C -0.037460 11 C 0.018731 14 C 0.018728 Electronic spatial extent (au): = 594.6277 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9788 YY= -35.6213 ZZ= -36.6080 XY= 0.0001 XZ= 1.9069 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2427 YY= 3.1147 ZZ= 2.1280 XY= 0.0001 XZ= 1.9069 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0014 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0013 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0002 YYZ= 0.0000 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8898 YYYY= -307.7440 ZZZZ= -87.0897 XXXY= 0.0005 XXXZ= 13.5737 YYYX= 0.0002 YYYZ= -0.0002 ZZZX= 2.5979 ZZZY= 0.0000 XXYY= -116.4203 XXZZ= -78.7467 YYZZ= -68.7568 XXYZ= -0.0001 YYXZ= 4.1328 ZZXY= 0.0000 N-N= 2.277248018373D+02 E-N=-9.937225529734D+02 KE= 2.311160731699D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RHF|3-21G|C6H10|RMT13|13-Oct-2015| 0||# opt=modredundant rhf/3-21g geom=connectivity||Title Card Required ||0,1|C,0.7200854872,0.1150731827,-1.2788907169|H,1.7934342835,0.17863 18089,-1.319396456|C,0.0088540596,1.2715094087,-1.0246544969|H,0.49185 75446,2.2279249387,-1.1022369744|H,-1.0537291079,1.2868262767,-1.17241 22192|C,0.1462660806,-1.1363472583,-1.1655869127|H,0.7341662015,-2.016 1787551,-1.3507025846|H,-0.9086708238,-1.2547327999,-1.3211049813|C,-0 .7200108216,-0.1168518504,1.2789001275|H,-1.7933491589,-0.1805954877,1 .3193923129|C,-0.0087141368,-1.2733899742,1.0246626545|H,-0.4917784725 ,-2.2297464822,1.1023150194|H,1.0538510614,-1.2886344028,1.1723639362| C,-0.1462446629,1.1344609701,1.1655882093|H,-0.7340892869,2.0143665286 ,1.3506481922|H,0.9087006128,1.2529191364,1.3211776103||Version=EM64W- G09RevD.01|State=1-A|HF=-231.6151853|RMSD=5.593e-009|RMSF=3.264e-003|D ipole=0.0000011,-0.0000157,0.0000003|Quadrupole=1.9027748,2.289445,-4. 1922198,-0.0467044,0.3949955,0.4034402|PG=C01 [X(C6H10)]||@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 14:18:12 2015.