Entering Link 1 = C:\G09W\l1.exe PID= 516. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 07-Nov-2011 ****************************************** %chk=D:\3rdyearlab\boat_ts_optimisedmodified.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-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 -0.71287 -2.98947 0.33236 C -1.01845 -1.7956 -0.12973 C -0.51305 -0.49467 0.44374 C 0.35826 0.0022 -0.74179 C 0.14689 -1.13106 -1.71531 C 1.08737 -1.95666 -2.12291 H -1.08888 -3.88629 -0.12201 H -0.07513 -3.11999 1.18744 H -1.66117 -1.70485 -0.98908 H -1.31276 0.2057 0.66364 H 0.06531 -0.63082 1.3513 H -0.00102 0.95377 -1.12108 H 1.39885 0.12964 -0.46314 H -0.86216 -1.25508 -2.0706 H 0.88101 -2.75708 -2.80765 H 2.10527 -1.86445 -1.79083 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.71339 0.33622 -0.28764 C 1.29241 1.58416 0.33211 C 1.40911 2.74291 -0.28102 C -1.22155 2.3769 1.55011 C -0.4012 1.34843 1.51101 C -0.55291 0.15997 0.59381 H 1.37415 -0.52071 -0.20112 H 0.47041 0.46097 -1.33746 H 1.6088 1.48902 1.35712 H 1.81631 3.60576 0.21072 H 1.10481 2.87645 -1.30301 H -1.06014 3.20562 2.21291 H -2.09174 2.43188 0.92191 H 0.46075 1.32901 2.15635 H -0.53219 -0.786 1.1259 H -1.46766 0.19122 0.01161 Iteration 1 RMS(Cart)= 0.08424127 RMS(Int)= 0.21912050 Iteration 2 RMS(Cart)= 0.05225328 RMS(Int)= 0.15738911 Iteration 3 RMS(Cart)= 0.05588713 RMS(Int)= 0.10749382 Iteration 4 RMS(Cart)= 0.05785188 RMS(Int)= 0.06559015 Iteration 5 RMS(Cart)= 0.05000828 RMS(Int)= 0.03143888 Iteration 6 RMS(Cart)= 0.03588956 RMS(Int)= 0.01691627 Iteration 7 RMS(Cart)= 0.00061590 RMS(Int)= 0.01691259 Iteration 8 RMS(Cart)= 0.00000186 RMS(Int)= 0.01691259 Iteration 9 RMS(Cart)= 0.00000004 RMS(Int)= 0.01691259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4126 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R3 R(1,8) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R4 R(2,3) 1.4125 1.5089 1.3162 estimate D2E/DX2 ! ! R5 R(2,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R6 R(3,4) 2.3895 1.5529 3.226 estimate D2E/DX2 ! ! R7 R(3,10) 1.0795 1.0855 1.0734 estimate D2E/DX2 ! ! R8 R(3,11) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R9 R(4,5) 1.4125 1.5089 1.3161 estimate D2E/DX2 ! ! R10 R(4,12) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R11 R(4,13) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R12 R(5,6) 1.4124 1.3162 1.5089 estimate D2E/DX2 ! ! R13 R(5,14) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R14 R(6,15) 1.0795 1.0734 1.0855 estimate D2E/DX2 ! ! R15 R(6,16) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R16 R(1,6) 2.3839 3.215 1.5529 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.3971 121.866 112.7415 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.4723 121.824 112.8517 estimate D2E/DX2 ! ! A3 A(7,1,8) 113.5996 116.3099 107.7136 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.7923 124.8116 124.8086 estimate D2E/DX2 ! ! A5 A(1,2,9) 117.602 119.68 115.5055 estimate D2E/DX2 ! ! A6 A(3,2,9) 117.5983 115.5006 119.678 estimate D2E/DX2 ! ! A7 A(2,3,4) 82.1955 100.0 64.112 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.4459 112.7374 121.8669 estimate D2E/DX2 ! ! A9 A(2,3,11) 119.4345 112.8516 121.824 estimate D2E/DX2 ! ! A10 A(4,3,10) 103.7839 111.1959 98.0777 estimate D2E/DX2 ! ! A11 A(4,3,11) 110.1028 112.3166 108.8434 estimate D2E/DX2 ! ! A12 A(10,3,11) 113.5858 107.7143 116.3088 estimate D2E/DX2 ! ! A13 A(3,4,5) 82.1935 100.0 64.1211 estimate D2E/DX2 ! ! A14 A(3,4,12) 103.789 111.1927 98.0639 estimate D2E/DX2 ! ! A15 A(3,4,13) 110.0845 112.3163 108.8254 estimate D2E/DX2 ! ! A16 A(5,4,12) 120.4531 112.7415 121.866 estimate D2E/DX2 ! ! A17 A(5,4,13) 119.4351 112.8517 121.824 estimate D2E/DX2 ! ! A18 A(12,4,13) 113.5863 107.7136 116.3099 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.7462 124.8086 124.8116 estimate D2E/DX2 ! ! A20 A(4,5,14) 117.6249 115.5055 119.68 estimate D2E/DX2 ! ! A21 A(6,5,14) 117.6214 119.678 115.5006 estimate D2E/DX2 ! ! A22 A(5,6,15) 120.4569 121.8669 112.7374 estimate D2E/DX2 ! ! A23 A(5,6,16) 119.4332 121.824 112.8516 estimate D2E/DX2 ! ! A24 A(15,6,16) 113.5826 116.3088 107.7143 estimate D2E/DX2 ! ! A25 A(2,1,6) 82.4156 64.5619 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 103.8356 98.1218 111.1927 estimate D2E/DX2 ! ! A27 A(6,1,8) 109.8246 108.323 112.3163 estimate D2E/DX2 ! ! A28 A(1,6,5) 82.2061 64.2067 100.0 estimate D2E/DX2 ! ! A29 A(1,6,15) 103.793 98.0466 111.1959 estimate D2E/DX2 ! ! A30 A(1,6,16) 110.0726 108.7809 112.3166 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 153.3497 -179.0902 127.1678 estimate D2E/DX2 ! ! D2 D(7,1,2,9) -27.6639 -0.1573 -53.8621 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 3.5058 1.0863 4.8478 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -177.5078 -179.9808 -176.1822 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 104.8894 114.0 95.8757 estimate D2E/DX2 ! ! D6 D(1,2,3,10) -153.6677 -127.8381 179.1114 estimate D2E/DX2 ! ! D7 D(1,2,3,11) -3.8339 -5.5203 -1.0935 estimate D2E/DX2 ! ! D8 D(9,2,3,4) -74.0971 -64.9728 -83.0543 estimate D2E/DX2 ! ! D9 D(9,2,3,10) 27.3458 53.1891 0.1814 estimate D2E/DX2 ! ! D10 D(9,2,3,11) 177.1796 175.5069 179.9764 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -0.0042 0.0 -0.0011 estimate D2E/DX2 ! ! D12 D(2,3,4,12) 119.5409 119.2996 121.5935 estimate D2E/DX2 ! ! D13 D(2,3,4,13) -118.5606 -119.9101 -116.9902 estimate D2E/DX2 ! ! D14 D(10,3,4,5) -119.5424 -119.2963 -121.5913 estimate D2E/DX2 ! ! D15 D(10,3,4,12) 0.0027 0.0034 0.0033 estimate D2E/DX2 ! ! D16 D(10,3,4,13) 121.9012 120.7936 121.4196 estimate D2E/DX2 ! ! D17 D(11,3,4,5) 118.5531 119.9102 116.98 estimate D2E/DX2 ! ! D18 D(11,3,4,12) -121.9018 -120.7902 -121.4254 estimate D2E/DX2 ! ! D19 D(11,3,4,13) -0.0033 0.0 -0.009 estimate D2E/DX2 ! ! D20 D(3,4,5,6) -105.1994 -114.6722 -95.8657 estimate D2E/DX2 ! ! D21 D(3,4,5,14) 73.7793 64.2979 83.0672 estimate D2E/DX2 ! ! D22 D(12,4,5,6) 153.3531 127.1678 -179.0902 estimate D2E/DX2 ! ! D23 D(12,4,5,14) -27.6682 -53.8621 -0.1573 estimate D2E/DX2 ! ! D24 D(13,4,5,6) 3.5017 4.8478 1.0863 estimate D2E/DX2 ! ! D25 D(13,4,5,14) -177.5195 -176.1822 -179.9808 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -153.3551 179.1114 -127.1825 estimate D2E/DX2 ! ! D27 D(4,5,6,16) -3.5087 -1.0935 -4.8647 estimate D2E/DX2 ! ! D28 D(14,5,6,15) 27.6661 0.1814 53.8447 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 177.5125 179.9764 176.1625 estimate D2E/DX2 ! ! D30 D(6,1,2,3) -105.0207 -95.49 -114.6722 estimate D2E/DX2 ! ! D31 D(6,1,2,9) 73.9657 83.4429 64.2979 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 0.0158 0.0369 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,15) -119.5357 -121.5558 -119.2963 estimate D2E/DX2 ! ! D34 D(2,1,6,16) 118.574 117.0541 119.9102 estimate D2E/DX2 ! ! D35 D(7,1,6,5) 119.5483 121.5475 119.2996 estimate D2E/DX2 ! ! D36 D(7,1,6,15) -0.0032 -0.0452 0.0034 estimate D2E/DX2 ! ! D37 D(7,1,6,16) -121.8936 -121.4354 -120.7902 estimate D2E/DX2 ! ! D38 D(8,1,6,5) -118.6442 -117.1948 -119.9101 estimate D2E/DX2 ! ! D39 D(8,1,6,15) 121.8043 121.2125 120.7936 estimate D2E/DX2 ! ! D40 D(8,1,6,16) -0.0861 -0.1777 0.0 estimate D2E/DX2 ! ! D41 D(4,5,6,1) 105.1856 95.8515 114.6556 estimate D2E/DX2 ! ! D42 D(14,5,6,1) -73.7932 -83.0785 -64.3173 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407674 -2.967651 0.021814 2 6 0 -1.003467 -1.695149 -0.123954 3 6 0 -0.789933 -0.601058 0.743565 4 6 0 0.548715 0.165696 -1.081279 5 6 0 0.120341 -1.051512 -1.655737 6 6 0 0.927077 -2.202000 -1.798914 7 1 0 -0.896355 -3.847498 -0.368443 8 1 0 0.219723 -3.165540 0.877968 9 1 0 -1.656192 -1.543415 -0.967000 10 1 0 -1.541470 0.166263 0.851451 11 1 0 -0.177788 -0.732931 1.623148 12 1 0 0.085432 1.098111 -1.366256 13 1 0 1.576558 0.271930 -0.768169 14 1 0 -0.899999 -1.111795 -1.994959 15 1 0 0.727013 -2.916455 -2.582979 16 1 0 1.965489 -2.161697 -1.505904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412614 0.000000 3 C 2.503559 1.412523 0.000000 4 C 3.456784 2.605472 2.389549 0.000000 5 C 2.600878 2.005884 2.605409 1.412480 0.000000 6 C 2.383870 2.605646 3.460540 2.502827 1.412425 7 H 1.079463 2.168837 3.433258 4.324591 3.241656 8 H 1.079715 2.159187 2.759354 3.878661 3.301310 9 H 2.136586 1.076939 2.136463 2.792084 1.967840 10 H 3.434415 2.169267 1.079458 2.846809 3.245086 11 H 2.758820 2.158697 1.079712 2.940963 3.307788 12 H 4.324386 3.245199 2.846890 1.079463 2.169308 13 H 3.880223 3.307709 2.940701 1.079715 2.158667 14 H 2.784593 1.962566 2.787916 2.136718 1.076939 15 H 2.841669 3.245451 4.327595 3.433154 2.169295 16 H 2.935198 3.307892 3.884334 2.757592 2.158595 6 7 8 9 10 6 C 0.000000 7 H 2.842326 0.000000 8 H 2.931630 1.806720 0.000000 9 H 2.792686 2.498884 3.090995 0.000000 10 H 4.327451 4.244360 3.768742 2.498584 0.000000 11 H 3.884507 3.766072 2.575052 3.090538 1.806570 12 H 3.433117 5.139901 4.820092 3.189094 2.904027 13 H 2.757643 4.821283 4.045611 3.712907 3.515172 14 H 2.136630 3.182709 3.704774 1.347154 3.185430 15 H 1.079458 2.899368 3.506785 3.190030 5.142419 16 H 1.079712 3.510825 3.120616 3.713389 4.824446 11 12 13 14 15 11 H 0.000000 12 H 3.515471 0.000000 13 H 3.131432 1.806582 0.000000 14 H 3.708884 2.500005 3.090799 0.000000 15 H 4.824722 4.243675 3.765775 2.499946 0.000000 16 H 4.052896 3.765696 2.572560 3.090710 1.806537 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 -1.164153 1.275934 -0.198450 2 6 0 -1.003960 0.020139 0.428285 3 6 0 -1.220926 -1.226981 -0.198484 4 6 0 1.168130 -1.275499 -0.197676 5 6 0 1.001510 -0.020587 0.428849 6 6 0 1.219210 1.226806 -0.196902 7 1 0 -1.404684 2.151211 0.385739 8 1 0 -1.528834 1.320266 -1.213747 9 1 0 -0.677551 0.012668 1.454540 10 1 0 -1.495940 -2.092169 0.385509 11 1 0 -1.592312 -1.254002 -1.211953 12 1 0 1.407489 -2.151146 0.386440 13 1 0 1.538473 -1.317647 -1.211014 14 1 0 0.669336 -0.014079 1.453259 15 1 0 1.494071 2.091646 0.387677 16 1 0 1.591084 1.254375 -1.210178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3162833 3.9232863 2.3864810 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6170537383 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.443619374 A.U. after 14 cycles Convg = 0.2141D-08 -V/T = 2.0015 ********************************************************************** 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 -- -11.17333 -11.17226 -11.17160 -11.17092 -11.17071 Alpha occ. eigenvalues -- -11.17007 -1.10971 -1.01748 -0.92869 -0.87968 Alpha occ. eigenvalues -- -0.81875 -0.71522 -0.66620 -0.61344 -0.60488 Alpha occ. eigenvalues -- -0.56931 -0.53873 -0.53809 -0.51148 -0.49326 Alpha occ. eigenvalues -- -0.45449 -0.27094 -0.24862 Alpha virt. eigenvalues -- 0.10778 0.11344 0.24327 0.29527 0.31178 Alpha virt. eigenvalues -- 0.31961 0.34940 0.35066 0.36361 0.36574 Alpha virt. eigenvalues -- 0.37166 0.39882 0.48444 0.50237 0.54409 Alpha virt. eigenvalues -- 0.57958 0.62472 0.82471 0.85918 0.95272 Alpha virt. eigenvalues -- 0.96725 0.98275 1.02378 1.02912 1.03702 Alpha virt. eigenvalues -- 1.04923 1.07070 1.10994 1.16368 1.23522 Alpha virt. eigenvalues -- 1.25120 1.25153 1.26127 1.31600 1.32228 Alpha virt. eigenvalues -- 1.36001 1.36202 1.36922 1.37649 1.38157 Alpha virt. eigenvalues -- 1.45325 1.45374 1.60255 1.62416 1.77674 Alpha virt. eigenvalues -- 1.78737 1.79308 2.06685 2.13720 2.38740 Alpha virt. eigenvalues -- 3.02504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269997 0.468206 -0.075085 -0.004914 -0.061787 0.033468 2 C 0.468206 5.847168 0.471557 -0.061856 -0.501623 -0.061663 3 C -0.075085 0.471557 5.268051 0.030233 -0.061490 -0.004823 4 C -0.004914 -0.061856 0.030233 5.269340 0.471600 -0.075168 5 C -0.061787 -0.501623 -0.061490 0.471600 5.844941 0.468440 6 C 0.033468 -0.061663 -0.004823 -0.075168 0.468440 5.269424 7 H 0.391573 -0.048806 0.002042 -0.000019 0.000558 -0.001945 8 H 0.395320 -0.052524 0.000215 0.000151 0.001203 -0.001115 9 H -0.044319 0.419763 -0.044132 0.001639 -0.038285 0.001637 10 H 0.002055 -0.048731 0.391514 -0.001819 0.000578 -0.000020 11 H 0.000208 -0.052622 0.395368 -0.000987 0.001197 0.000144 12 H -0.000019 0.000554 -0.001816 0.391549 -0.048737 0.002054 13 H 0.000148 0.001218 -0.001013 0.395402 -0.052702 0.000204 14 H 0.001486 -0.038001 0.001511 -0.044123 0.419692 -0.044280 15 H -0.001919 0.000561 -0.000019 0.002043 -0.048733 0.391543 16 H -0.001094 0.001218 0.000145 0.000216 -0.052626 0.395327 7 8 9 10 11 12 1 C 0.391573 0.395320 -0.044319 0.002055 0.000208 -0.000019 2 C -0.048806 -0.052524 0.419763 -0.048731 -0.052622 0.000554 3 C 0.002042 0.000215 -0.044132 0.391514 0.395368 -0.001816 4 C -0.000019 0.000151 0.001639 -0.001819 -0.000987 0.391549 5 C 0.000558 0.001203 -0.038285 0.000578 0.001197 -0.048737 6 C -0.001945 -0.001115 0.001637 -0.000020 0.000144 0.002054 7 H 0.467918 -0.025618 -0.001323 -0.000051 0.000010 -0.000001 8 H -0.025618 0.469827 0.002052 0.000011 0.001558 0.000001 9 H -0.001323 0.002052 0.481304 -0.001319 0.002055 0.000110 10 H -0.000051 0.000011 -0.001319 0.468162 -0.025715 -0.000128 11 H 0.000010 0.001558 0.002055 -0.025715 0.470322 0.000004 12 H -0.000001 0.000001 0.000110 -0.000128 0.000004 0.468215 13 H 0.000001 -0.000015 -0.000068 0.000004 -0.000145 -0.025720 14 H 0.000112 -0.000066 -0.019932 0.000110 -0.000066 -0.001321 15 H -0.000133 0.000005 0.000109 -0.000001 0.000001 -0.000051 16 H 0.000006 -0.000147 -0.000067 0.000001 -0.000015 0.000011 13 14 15 16 1 C 0.000148 0.001486 -0.001919 -0.001094 2 C 0.001218 -0.038001 0.000561 0.001218 3 C -0.001013 0.001511 -0.000019 0.000145 4 C 0.395402 -0.044123 0.002043 0.000216 5 C -0.052702 0.419692 -0.048733 -0.052626 6 C 0.000204 -0.044280 0.391543 0.395327 7 H 0.000001 0.000112 -0.000133 0.000006 8 H -0.000015 -0.000066 0.000005 -0.000147 9 H -0.000068 -0.019932 0.000109 -0.000067 10 H 0.000004 0.000110 -0.000001 0.000001 11 H -0.000145 -0.000066 0.000001 -0.000015 12 H -0.025720 -0.001321 -0.000051 0.000011 13 H 0.470563 0.002057 0.000011 0.001571 14 H 0.002057 0.481426 -0.001315 0.002055 15 H 0.000011 -0.001315 0.467881 -0.025653 16 H 0.001571 0.002055 -0.025653 0.470041 Mulliken atomic charges: 1 1 C -0.373324 2 C -0.344419 3 C -0.372258 4 C -0.373288 5 C -0.342226 6 C -0.373227 7 H 0.215675 8 H 0.209142 9 H 0.240777 10 H 0.215349 11 H 0.208684 12 H 0.215295 13 H 0.208483 14 H 0.240655 15 H 0.215671 16 H 0.209011 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051493 2 C -0.103642 3 C 0.051775 4 C 0.050490 5 C -0.101571 6 C 0.051455 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 591.7413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0125 Z= 0.3200 Tot= 0.3203 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1809 YY= -36.8473 ZZ= -36.6057 XY= 0.1435 XZ= -0.0042 YZ= -0.0049 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3030 YY= 2.0307 ZZ= 2.2723 XY= 0.1435 XZ= -0.0042 YZ= -0.0049 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0478 YYY= 0.0245 ZZZ= -0.1939 XYY= -0.0097 XXY= 0.0156 XXZ= -5.9481 XZZ= -0.0171 YZZ= 0.0176 YYZ= 2.9332 XYZ= 0.1782 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -412.6645 YYYY= -329.6032 ZZZZ= -91.1187 XXXY= 1.9672 XXXZ= -0.0373 YYYX= -0.4596 YYYZ= -0.0194 ZZZX= -0.0107 ZZZY= -0.0305 XXYY= -104.5346 XXZZ= -74.6799 YYZZ= -71.5665 XXYZ= 0.0250 YYXZ= 0.0164 ZZXY= 0.0145 N-N= 2.286170537383D+02 E-N=-9.951911554515D+02 KE= 2.310855387724D+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 -0.022721770 0.036879500 0.008566042 2 6 -0.067355570 -0.052351048 0.141887527 3 6 -0.011543644 -0.042162745 -0.014799764 4 6 -0.001705047 -0.036348885 -0.027977651 5 6 0.114981829 0.052268931 -0.106988889 6 6 -0.014610126 0.041554402 -0.002492707 7 1 0.007186195 0.007189714 -0.012293726 8 1 0.002206831 0.005507514 -0.005435573 9 1 -0.022861875 -0.017157261 0.044461686 10 1 0.007958184 0.003136222 -0.013642018 11 1 0.003508416 -0.000564963 -0.007439949 12 1 -0.009915719 -0.007058780 0.010707332 13 1 -0.004786586 -0.005317637 0.003761976 14 1 0.035859044 0.016503083 -0.035608574 15 1 -0.010426511 -0.002881028 0.011715154 16 1 -0.005773651 0.000802979 0.005579134 ------------------------------------------------------------------- Cartesian Forces: Max 0.141887527 RMS 0.038148853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.093055950 RMS 0.031368945 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00753 0.01825 0.01923 0.01924 0.03317 Eigenvalues --- 0.03366 0.03891 0.04315 0.05206 0.05213 Eigenvalues --- 0.05229 0.05354 0.05626 0.06106 0.07396 Eigenvalues --- 0.07703 0.07756 0.08062 0.08199 0.08688 Eigenvalues --- 0.08723 0.10223 0.10332 0.12356 0.15989 Eigenvalues --- 0.15997 0.17495 0.21969 0.36027 0.36029 Eigenvalues --- 0.36029 0.36029 0.36057 0.36059 0.36060 Eigenvalues --- 0.36060 0.36367 0.36367 0.38851 0.41375 Eigenvalues --- 0.42740 0.436081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D40 D19 D37 D39 D18 1 0.22603 0.22579 0.22159 0.22158 0.22132 D16 D36 D15 D34 D38 1 0.22132 0.21714 0.21685 0.19931 0.19910 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06632 0.06632 0.00080 0.05626 2 R2 0.00418 0.00418 0.00011 0.01825 3 R3 0.00346 0.00346 0.01908 0.01923 4 R4 -0.06630 -0.06630 0.01573 0.01924 5 R5 0.00000 0.00000 0.00124 0.03317 6 R6 0.57533 0.57533 0.06423 0.03366 7 R7 -0.00417 -0.00417 0.00009 0.03891 8 R8 -0.00346 -0.00346 0.06542 0.04315 9 R9 -0.06631 -0.06631 0.00457 0.05206 10 R10 -0.00418 -0.00418 -0.00830 0.05213 11 R11 -0.00346 -0.00346 -0.00532 0.05229 12 R12 0.06629 0.06629 -0.00033 0.05354 13 R13 0.00000 0.00000 -0.00001 0.00753 14 R14 0.00417 0.00417 -0.00007 0.06106 15 R15 0.00346 0.00346 0.00007 0.07396 16 R16 -0.57153 -0.57153 0.00296 0.07703 17 A1 -0.02838 -0.02838 -0.00046 0.07756 18 A2 -0.02772 -0.02772 -0.00012 0.08062 19 A3 -0.02617 -0.02617 -0.00538 0.08199 20 A4 -0.00003 -0.00003 -0.00003 0.08688 21 A5 -0.01317 -0.01317 0.00000 0.08723 22 A6 0.01320 0.01320 -0.00124 0.10223 23 A7 -0.11222 -0.11222 -0.07504 0.10332 24 A8 0.02837 0.02837 -0.00064 0.12356 25 A9 0.02769 0.02769 0.00004 0.15989 26 A10 -0.04198 -0.04198 0.00006 0.15997 27 A11 -0.00833 -0.00833 0.00013 0.17495 28 A12 0.02617 0.02617 0.04878 0.21969 29 A13 -0.11219 -0.11219 0.00001 0.36027 30 A14 -0.04199 -0.04199 -0.00284 0.36029 31 A15 -0.00840 -0.00840 -0.00002 0.36029 32 A16 0.02835 0.02835 -0.00283 0.36029 33 A17 0.02770 0.02770 0.00000 0.36057 34 A18 0.02617 0.02617 -0.00330 0.36059 35 A19 0.00001 0.00001 0.00000 0.36060 36 A20 0.01318 0.01318 -0.00330 0.36060 37 A21 -0.01319 -0.01319 -0.01183 0.36367 38 A22 -0.02835 -0.02835 -0.01169 0.36367 39 A23 -0.02768 -0.02768 -0.00011 0.38851 40 A24 -0.02617 -0.02617 -0.00003 0.41375 41 A25 0.11083 0.11083 0.00080 0.42740 42 A26 0.04184 0.04184 -0.06439 0.43608 43 A27 0.00996 0.00996 0.000001000.00000 44 A28 0.11189 0.11189 0.000001000.00000 45 A29 0.04205 0.04205 0.000001000.00000 46 A30 0.00855 0.00855 0.000001000.00000 47 D1 -0.17020 -0.17020 0.000001000.00000 48 D2 -0.17008 -0.17008 0.000001000.00000 49 D3 0.01329 0.01329 0.000001000.00000 50 D4 0.01341 0.01341 0.000001000.00000 51 D5 -0.05453 -0.05453 0.000001000.00000 52 D6 -0.16801 -0.16801 0.000001000.00000 53 D7 0.01540 0.01540 0.000001000.00000 54 D8 -0.05440 -0.05440 0.000001000.00000 55 D9 -0.16788 -0.16788 0.000001000.00000 56 D10 0.01552 0.01552 0.000001000.00000 57 D11 0.00003 0.00003 0.000001000.00000 58 D12 0.00707 0.00707 0.000001000.00000 59 D13 0.00920 0.00920 0.000001000.00000 60 D14 -0.00705 -0.00705 0.000001000.00000 61 D15 -0.00001 -0.00001 0.000001000.00000 62 D16 0.00213 0.00213 0.000001000.00000 63 D17 -0.00921 -0.00921 0.000001000.00000 64 D18 -0.00217 -0.00217 0.000001000.00000 65 D19 -0.00003 -0.00003 0.000001000.00000 66 D20 0.05672 0.05672 0.000001000.00000 67 D21 0.05660 0.05660 0.000001000.00000 68 D22 0.17022 0.17022 0.000001000.00000 69 D23 0.17010 0.17010 0.000001000.00000 70 D24 -0.01328 -0.01328 0.000001000.00000 71 D25 -0.01340 -0.01340 0.000001000.00000 72 D26 0.17010 0.17010 0.000001000.00000 73 D27 -0.01331 -0.01331 0.000001000.00000 74 D28 0.16997 0.16997 0.000001000.00000 75 D29 -0.01344 -0.01344 0.000001000.00000 76 D30 -0.05791 -0.05791 0.000001000.00000 77 D31 -0.05779 -0.05779 0.000001000.00000 78 D32 -0.00011 -0.00011 0.000001000.00000 79 D33 0.00695 0.00695 0.000001000.00000 80 D34 0.00898 0.00898 0.000001000.00000 81 D35 -0.00689 -0.00689 0.000001000.00000 82 D36 0.00017 0.00017 0.000001000.00000 83 D37 0.00220 0.00220 0.000001000.00000 84 D38 -0.00854 -0.00854 0.000001000.00000 85 D39 -0.00148 -0.00148 0.000001000.00000 86 D40 0.00055 0.00055 0.000001000.00000 87 D41 0.05670 0.05670 0.000001000.00000 88 D42 0.05657 0.05657 0.000001000.00000 RFO step: Lambda0=5.627299440D-02 Lambda=-1.06382219D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.005 Iteration 1 RMS(Cart)= 0.03408106 RMS(Int)= 0.00063240 Iteration 2 RMS(Cart)= 0.00091378 RMS(Int)= 0.00026482 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00026482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66945 -0.06341 0.00000 -0.02334 -0.02334 2.64611 R2 2.03989 -0.00467 0.00000 -0.00148 -0.00148 2.03841 R3 2.04037 -0.00404 0.00000 -0.00123 -0.00123 2.03914 R4 2.66928 -0.06533 0.00000 0.02275 0.02275 2.69203 R5 2.03512 -0.02337 0.00000 -0.00012 -0.00012 2.03500 R6 4.51559 0.09306 0.00000 -0.19844 -0.19844 4.31716 R7 2.03988 -0.00467 0.00000 0.00143 0.00143 2.04131 R8 2.04036 -0.00400 0.00000 0.00118 0.00118 2.04154 R9 2.66920 -0.06512 0.00000 0.02275 0.02275 2.69195 R10 2.03989 -0.00467 0.00000 0.00143 0.00143 2.04132 R11 2.04037 -0.00399 0.00000 0.00118 0.00118 2.04155 R12 2.66910 -0.06369 0.00000 -0.02333 -0.02332 2.64577 R13 2.03512 -0.02368 0.00000 -0.00012 -0.00012 2.03500 R14 2.03988 -0.00467 0.00000 -0.00147 -0.00147 2.03840 R15 2.04036 -0.00401 0.00000 -0.00123 -0.00123 2.03913 R16 4.50486 0.09201 0.00000 0.20016 0.20015 4.70501 A1 2.10133 -0.00511 0.00000 0.00981 0.00897 2.11030 A2 2.08519 -0.00766 0.00000 0.00955 0.00898 2.09417 A3 1.98269 0.01063 0.00000 0.00918 0.00875 1.99144 A4 2.17804 0.04464 0.00000 0.00028 0.00029 2.17833 A5 2.05254 -0.02242 0.00000 0.00444 0.00444 2.05698 A6 2.05248 -0.02261 0.00000 -0.00473 -0.00473 2.04775 A7 1.43458 0.03885 0.00000 0.03951 0.03947 1.47406 A8 2.10218 -0.00500 0.00000 -0.00991 -0.01079 2.09139 A9 2.08453 -0.00765 0.00000 -0.00971 -0.01025 2.07427 A10 1.81137 0.01075 0.00000 0.01469 0.01493 1.82630 A11 1.92166 -0.04754 0.00000 0.00237 0.00251 1.92417 A12 1.98245 0.01067 0.00000 -0.00902 -0.00944 1.97300 A13 1.43455 0.03881 0.00000 0.03950 0.03947 1.47401 A14 1.81146 0.01080 0.00000 0.01470 0.01493 1.82638 A15 1.92134 -0.04752 0.00000 0.00240 0.00254 1.92387 A16 2.10230 -0.00493 0.00000 -0.00990 -0.01078 2.09152 A17 2.08454 -0.00773 0.00000 -0.00971 -0.01026 2.07428 A18 1.98245 0.01065 0.00000 -0.00902 -0.00944 1.97301 A19 2.17723 0.04511 0.00000 0.00027 0.00029 2.17752 A20 2.05294 -0.02273 0.00000 -0.00472 -0.00473 2.04821 A21 2.05288 -0.02277 0.00000 0.00444 0.00443 2.05731 A22 2.10237 -0.00499 0.00000 0.00980 0.00894 2.11131 A23 2.08450 -0.00785 0.00000 0.00954 0.00898 2.09348 A24 1.98239 0.01067 0.00000 0.00918 0.00876 1.99115 A25 1.43842 0.03911 0.00000 -0.03802 -0.03806 1.40037 A26 1.81227 0.01075 0.00000 -0.01444 -0.01421 1.79807 A27 1.91680 -0.04749 0.00000 -0.00398 -0.00385 1.91295 A28 1.43477 0.03919 0.00000 -0.03838 -0.03842 1.39635 A29 1.81153 0.01066 0.00000 -0.01451 -0.01428 1.79725 A30 1.92113 -0.04747 0.00000 -0.00349 -0.00337 1.91776 D1 2.67646 0.02900 0.00000 0.05968 0.05985 2.73630 D2 -0.48283 0.00220 0.00000 0.05923 0.05939 -0.42343 D3 0.06119 0.03049 0.00000 -0.00402 -0.00414 0.05704 D4 -3.09810 0.00369 0.00000 -0.00446 -0.00460 -3.10269 D5 1.83066 -0.06389 0.00000 0.01803 0.01806 1.84872 D6 -2.68201 -0.02910 0.00000 0.05788 0.05767 -2.62434 D7 -0.06691 -0.03024 0.00000 -0.00595 -0.00579 -0.07271 D8 -1.29324 -0.03709 0.00000 0.01839 0.01842 -1.27482 D9 0.47727 -0.00230 0.00000 0.05824 0.05804 0.53531 D10 3.09237 -0.00345 0.00000 -0.00559 -0.00542 3.08694 D11 -0.00007 -0.00007 0.00000 -0.00001 -0.00001 -0.00008 D12 2.08638 0.00258 0.00000 -0.00241 -0.00213 2.08425 D13 -2.06927 -0.00306 0.00000 -0.00326 -0.00321 -2.07249 D14 -2.08641 -0.00266 0.00000 0.00240 0.00212 -2.08428 D15 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D16 2.12758 -0.00565 0.00000 -0.00085 -0.00108 2.12649 D17 2.06914 0.00301 0.00000 0.00326 0.00322 2.07236 D18 -2.12759 0.00567 0.00000 0.00087 0.00110 -2.12649 D19 -0.00006 0.00002 0.00000 0.00001 0.00001 -0.00005 D20 -1.83608 0.06405 0.00000 -0.01879 -0.01882 -1.85489 D21 1.28769 0.03728 0.00000 -0.01915 -0.01919 1.26851 D22 2.67652 0.02922 0.00000 -0.05864 -0.05843 2.61808 D23 -0.48290 0.00244 0.00000 -0.05900 -0.05880 -0.54170 D24 0.06112 0.03041 0.00000 0.00522 0.00506 0.06617 D25 -3.09830 0.00364 0.00000 0.00486 0.00469 -3.09361 D26 -2.67655 -0.02889 0.00000 -0.05964 -0.05981 -2.73636 D27 -0.06124 -0.03042 0.00000 0.00402 0.00415 -0.05709 D28 0.48286 -0.00212 0.00000 -0.05919 -0.05935 0.42351 D29 3.09818 -0.00365 0.00000 0.00447 0.00461 3.10278 D30 -1.83296 0.06390 0.00000 0.02105 0.02105 -1.81191 D31 1.29095 0.03710 0.00000 0.02061 0.02059 1.31154 D32 0.00028 0.00003 0.00000 0.00004 0.00004 0.00031 D33 -2.08629 -0.00266 0.00000 -0.00247 -0.00271 -2.08900 D34 2.06951 0.00301 0.00000 -0.00306 -0.00309 2.06641 D35 2.08651 0.00274 0.00000 0.00245 0.00268 2.08919 D36 -0.00006 0.00005 0.00000 -0.00006 -0.00006 -0.00012 D37 -2.12744 0.00572 0.00000 -0.00065 -0.00045 -2.12789 D38 -2.07073 -0.00289 0.00000 0.00291 0.00294 -2.06779 D39 2.12589 -0.00558 0.00000 0.00040 0.00020 2.12608 D40 -0.00150 0.00009 0.00000 -0.00019 -0.00019 -0.00169 D41 1.83583 -0.06380 0.00000 -0.02063 -0.02062 1.81521 D42 -1.28793 -0.03703 0.00000 -0.02018 -0.02017 -1.30810 Item Value Threshold Converged? Maximum Force 0.093056 0.000450 NO RMS Force 0.031369 0.000300 NO Maximum Displacement 0.086044 0.001800 NO RMS Displacement 0.034104 0.001200 NO Predicted change in Energy= 2.630493D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.444392 -2.977988 0.059766 2 6 0 -1.002853 -1.707463 -0.126312 3 6 0 -0.755535 -0.580202 0.708847 4 6 0 0.524496 0.152632 -1.035747 5 6 0 0.123058 -1.062938 -1.660644 6 6 0 0.949700 -2.178316 -1.841830 7 1 0 -0.922195 -3.857586 -0.342187 8 1 0 0.185392 -3.170361 0.914605 9 1 0 -1.655365 -1.563399 -0.970785 10 1 0 -1.515786 0.178025 0.827035 11 1 0 -0.146029 -0.709132 1.591462 12 1 0 0.070263 1.086045 -1.334551 13 1 0 1.552869 0.263506 -0.723828 14 1 0 -0.895781 -1.130440 -2.002792 15 1 0 0.743627 -2.902282 -2.614457 16 1 0 1.986001 -2.134802 -1.544231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400264 0.000000 3 C 2.503496 1.424561 0.000000 4 C 3.455383 2.572900 2.284541 0.000000 5 C 2.636138 2.009293 2.572828 1.424521 0.000000 6 C 2.489786 2.641433 3.459443 2.502776 1.400083 7 H 1.078682 2.162438 3.445823 4.319234 3.262045 8 H 1.079067 2.153023 2.763441 3.867964 3.328216 9 H 2.128275 1.076875 2.144186 2.775027 1.972094 10 H 3.420088 2.174175 1.080212 2.762852 3.227127 11 H 2.753692 2.163692 1.080338 2.845078 3.282344 12 H 4.327280 3.227244 2.762932 1.080219 2.174225 13 H 3.887203 3.282294 2.844842 1.080341 2.163663 14 H 2.805589 1.966112 2.770454 2.144444 1.076873 15 H 2.927215 3.266290 4.322486 3.445699 2.162880 16 H 3.031597 3.335620 3.874166 2.761685 2.152441 6 7 8 9 10 6 C 0.000000 7 H 2.927946 0.000000 8 H 3.027583 1.810677 0.000000 9 H 2.814820 2.489170 3.086326 0.000000 10 H 4.330567 4.243299 3.756776 2.506830 0.000000 11 H 3.891866 3.775473 2.574029 3.094023 1.802118 12 H 3.418596 5.138993 4.815491 3.182715 2.830637 13 H 2.752496 4.822343 4.043006 3.700181 3.439350 14 H 2.128322 3.193060 3.720406 1.352576 3.178744 15 H 1.078677 2.975026 3.582984 3.201473 5.141703 16 H 1.079064 3.587548 3.218766 3.730267 4.820227 11 12 13 14 15 11 H 0.000000 12 H 3.439622 0.000000 13 H 3.031971 1.802130 0.000000 14 H 3.695713 2.508505 3.094305 0.000000 15 H 4.826091 4.242444 3.775124 2.490224 0.000000 16 H 4.051008 3.753382 2.571487 3.086048 1.810498 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 1.217085 -1.268093 -0.204095 2 6 0 1.005466 -0.036776 0.428212 3 6 0 1.168647 1.234908 -0.192727 4 6 0 -1.115425 1.281204 -0.191922 5 6 0 -1.003415 0.003933 0.428796 6 6 0 -1.272168 -1.216637 -0.202245 7 1 0 1.442303 -2.153802 0.368926 8 1 0 1.577848 -1.297391 -1.220647 9 1 0 0.680050 -0.047605 1.454685 10 1 0 1.459232 2.089344 0.400872 11 1 0 1.543070 1.276357 -1.205258 12 1 0 -1.370823 2.146720 0.401817 13 1 0 -1.488277 1.337853 -1.204300 14 1 0 -0.672264 -0.021053 1.453185 15 1 0 -1.532091 -2.092546 0.371138 16 1 0 -1.640191 -1.229114 -1.216534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3218703 3.9155328 2.3852360 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6332329537 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.452623241 A.U. after 15 cycles Convg = 0.5270D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.049959794 0.047844034 0.027572979 2 6 -0.059311461 -0.089271073 0.124337963 3 6 0.014600872 -0.007541754 -0.025505846 4 6 -0.013580314 -0.023533747 0.013121262 5 6 0.116244193 0.011422969 -0.115282633 6 6 -0.012421227 0.069286291 -0.023507085 7 1 0.009854492 0.006354325 -0.014618865 8 1 0.003329225 0.005035965 -0.005551575 9 1 -0.022841532 -0.016486369 0.044072623 10 1 0.005046455 -0.000254582 -0.010867141 11 1 0.002354190 -0.001277320 -0.007333498 12 1 -0.007396796 -0.007344689 0.006061817 13 1 -0.004883710 -0.005417032 0.002449095 14 1 0.035308551 0.016840936 -0.035190466 15 1 -0.011090191 -0.005657353 0.013975289 16 1 -0.005252955 -0.000000600 0.006266083 ------------------------------------------------------------------- Cartesian Forces: Max 0.124337963 RMS 0.039134811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.110484157 RMS 0.030827730 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.12946 0.00751 0.01822 0.01923 0.01924 Eigenvalues --- 0.03303 0.03309 0.03898 0.04136 0.05023 Eigenvalues --- 0.05071 0.05436 0.05486 0.05905 0.07336 Eigenvalues --- 0.07628 0.07793 0.08123 0.08143 0.08646 Eigenvalues --- 0.08671 0.10253 0.10335 0.12358 0.15962 Eigenvalues --- 0.15997 0.17516 0.21915 0.34091 0.36028 Eigenvalues --- 0.36029 0.36029 0.36029 0.36057 0.36059 Eigenvalues --- 0.36060 0.36060 0.36367 0.36368 0.38846 Eigenvalues --- 0.41383 0.435791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 D1 D26 D2 1 0.57536 -0.57127 -0.17122 0.17111 -0.17107 D28 D22 D23 D6 D9 1 0.17095 0.16915 0.16905 -0.16693 -0.16683 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06636 0.06636 -0.04396 -0.12946 2 R2 0.00417 0.00417 0.00000 0.00751 3 R3 0.00346 0.00346 -0.00018 0.01822 4 R4 -0.06625 -0.06625 0.01949 0.01923 5 R5 -0.00001 -0.00001 -0.01535 0.01924 6 R6 0.57536 0.57536 0.06554 0.03303 7 R7 -0.00417 -0.00417 0.01887 0.03309 8 R8 -0.00347 -0.00347 -0.00012 0.03898 9 R9 -0.06626 -0.06626 0.05300 0.04136 10 R10 -0.00418 -0.00418 0.00009 0.05023 11 R11 -0.00347 -0.00347 -0.00109 0.05071 12 R12 0.06629 0.06629 0.00005 0.05436 13 R13 -0.00001 -0.00001 0.00724 0.05486 14 R14 0.00417 0.00417 0.01063 0.05905 15 R15 0.00346 0.00346 -0.00011 0.07336 16 R16 -0.57127 -0.57127 0.01057 0.07628 17 A1 -0.02355 -0.02355 0.00874 0.07793 18 A2 -0.02445 -0.02445 0.00000 0.08123 19 A3 -0.02375 -0.02375 0.00048 0.08143 20 A4 0.00022 0.00022 -0.00440 0.08646 21 A5 -0.01330 -0.01330 0.00161 0.08671 22 A6 0.01307 0.01307 -0.00123 0.10253 23 A7 -0.11198 -0.11198 -0.07130 0.10335 24 A8 0.03341 0.03341 -0.00071 0.12358 25 A9 0.03094 0.03094 0.00306 0.15962 26 A10 -0.04337 -0.04337 0.00005 0.15997 27 A11 -0.00928 -0.00928 0.00005 0.17516 28 A12 0.02866 0.02866 0.04628 0.21915 29 A13 -0.11196 -0.11196 0.02244 0.34091 30 A14 -0.04336 -0.04336 -0.00178 0.36028 31 A15 -0.00936 -0.00936 -0.00151 0.36029 32 A16 0.03339 0.03339 -0.00043 0.36029 33 A17 0.03094 0.03094 -0.00331 0.36029 34 A18 0.02866 0.02866 0.00006 0.36057 35 A19 0.00020 0.00020 -0.00196 0.36059 36 A20 0.01309 0.01309 0.00002 0.36060 37 A21 -0.01328 -0.01328 -0.00455 0.36060 38 A22 -0.02343 -0.02343 -0.00107 0.36367 39 A23 -0.02448 -0.02448 -0.01692 0.36368 40 A24 -0.02377 -0.02377 -0.00009 0.38846 41 A25 0.11116 0.11116 -0.00004 0.41383 42 A26 0.04050 0.04050 -0.06247 0.43579 43 A27 0.00923 0.00923 0.000001000.00000 44 A28 0.11218 0.11218 0.000001000.00000 45 A29 0.04070 0.04070 0.000001000.00000 46 A30 0.00786 0.00786 0.000001000.00000 47 D1 -0.17122 -0.17122 0.000001000.00000 48 D2 -0.17107 -0.17107 0.000001000.00000 49 D3 0.01410 0.01410 0.000001000.00000 50 D4 0.01425 0.01425 0.000001000.00000 51 D5 -0.05481 -0.05481 0.000001000.00000 52 D6 -0.16693 -0.16693 0.000001000.00000 53 D7 0.01448 0.01448 0.000001000.00000 54 D8 -0.05471 -0.05471 0.000001000.00000 55 D9 -0.16683 -0.16683 0.000001000.00000 56 D10 0.01458 0.01458 0.000001000.00000 57 D11 0.00002 0.00002 0.000001000.00000 58 D12 0.00553 0.00553 0.000001000.00000 59 D13 0.00887 0.00887 0.000001000.00000 60 D14 -0.00552 -0.00552 0.000001000.00000 61 D15 -0.00001 -0.00001 0.000001000.00000 62 D16 0.00333 0.00333 0.000001000.00000 63 D17 -0.00888 -0.00888 0.000001000.00000 64 D18 -0.00337 -0.00337 0.000001000.00000 65 D19 -0.00003 -0.00003 0.000001000.00000 66 D20 0.05703 0.05703 0.000001000.00000 67 D21 0.05693 0.05693 0.000001000.00000 68 D22 0.16915 0.16915 0.000001000.00000 69 D23 0.16905 0.16905 0.000001000.00000 70 D24 -0.01236 -0.01236 0.000001000.00000 71 D25 -0.01246 -0.01246 0.000001000.00000 72 D26 0.17111 0.17111 0.000001000.00000 73 D27 -0.01410 -0.01410 0.000001000.00000 74 D28 0.17095 0.17095 0.000001000.00000 75 D29 -0.01425 -0.01425 0.000001000.00000 76 D30 -0.05785 -0.05785 0.000001000.00000 77 D31 -0.05770 -0.05770 0.000001000.00000 78 D32 -0.00011 -0.00011 0.000001000.00000 79 D33 0.00842 0.00842 0.000001000.00000 80 D34 0.00924 0.00924 0.000001000.00000 81 D35 -0.00834 -0.00834 0.000001000.00000 82 D36 0.00019 0.00019 0.000001000.00000 83 D37 0.00102 0.00102 0.000001000.00000 84 D38 -0.00880 -0.00880 0.000001000.00000 85 D39 -0.00027 -0.00027 0.000001000.00000 86 D40 0.00056 0.00056 0.000001000.00000 87 D41 0.05663 0.05663 0.000001000.00000 88 D42 0.05648 0.05648 0.000001000.00000 RFO step: Lambda0=1.351536052D-02 Lambda=-1.01937249D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.06530222 RMS(Int)= 0.00440107 Iteration 2 RMS(Cart)= 0.00582382 RMS(Int)= 0.00047161 Iteration 3 RMS(Cart)= 0.00001054 RMS(Int)= 0.00047157 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64611 -0.08617 0.00000 -0.02529 -0.02528 2.62083 R2 2.03841 -0.00410 0.00000 -0.00150 -0.00150 2.03691 R3 2.03914 -0.00335 0.00000 -0.00125 -0.00125 2.03789 R4 2.69203 -0.03503 0.00000 -0.03111 -0.03112 2.66091 R5 2.03500 -0.02293 0.00000 -0.01222 -0.01222 2.02278 R6 4.31716 0.06254 0.00000 0.23497 0.23505 4.55221 R7 2.04131 -0.00492 0.00000 -0.00335 -0.00335 2.03795 R8 2.04154 -0.00451 0.00000 -0.00298 -0.00298 2.03857 R9 2.69195 -0.03481 0.00000 -0.03104 -0.03105 2.66091 R10 2.04132 -0.00491 0.00000 -0.00335 -0.00335 2.03797 R11 2.04155 -0.00450 0.00000 -0.00297 -0.00297 2.03858 R12 2.64577 -0.08643 0.00000 -0.02541 -0.02540 2.62038 R13 2.03500 -0.02328 0.00000 -0.01240 -0.01240 2.02259 R14 2.03840 -0.00409 0.00000 -0.00150 -0.00150 2.03690 R15 2.03913 -0.00332 0.00000 -0.00123 -0.00123 2.03791 R16 4.70501 0.11048 0.00000 0.06492 0.06483 4.76985 A1 2.11030 -0.00302 0.00000 -0.00825 -0.00976 2.10053 A2 2.09417 -0.00593 0.00000 -0.01109 -0.01006 2.08411 A3 1.99144 0.00941 0.00000 0.00300 0.00276 1.99420 A4 2.17833 0.04336 0.00000 0.02716 0.02712 2.20545 A5 2.05698 -0.02336 0.00000 -0.01743 -0.01772 2.03926 A6 2.04775 -0.02038 0.00000 -0.01032 -0.01063 2.03712 A7 1.47406 0.04393 0.00000 0.03421 0.03353 1.50759 A8 2.09139 -0.00741 0.00000 -0.00064 -0.00074 2.09064 A9 2.07427 -0.00910 0.00000 -0.00401 -0.00338 2.07089 A10 1.82630 0.00974 0.00000 0.00160 0.00173 1.82802 A11 1.92417 -0.04600 0.00000 -0.05345 -0.05335 1.87081 A12 1.97300 0.01108 0.00000 0.01388 0.01343 1.98644 A13 1.47401 0.04396 0.00000 0.03416 0.03347 1.50749 A14 1.82638 0.00975 0.00000 0.00164 0.00176 1.82815 A15 1.92387 -0.04599 0.00000 -0.05341 -0.05331 1.87057 A16 2.09152 -0.00732 0.00000 -0.00061 -0.00070 2.09082 A17 2.07428 -0.00921 0.00000 -0.00405 -0.00344 2.07084 A18 1.97301 0.01108 0.00000 0.01387 0.01342 1.98643 A19 2.17752 0.04386 0.00000 0.02762 0.02756 2.20509 A20 2.04821 -0.02050 0.00000 -0.01043 -0.01073 2.03748 A21 2.05731 -0.02374 0.00000 -0.01778 -0.01806 2.03926 A22 2.11131 -0.00290 0.00000 -0.00822 -0.00975 2.10156 A23 2.09348 -0.00608 0.00000 -0.01112 -0.01009 2.08340 A24 1.99115 0.00942 0.00000 0.00301 0.00277 1.99391 A25 1.40037 0.03160 0.00000 0.06715 0.06643 1.46679 A26 1.79807 0.01200 0.00000 0.01915 0.01985 1.81792 A27 1.91295 -0.04632 0.00000 -0.05094 -0.05085 1.86210 A28 1.39635 0.03157 0.00000 0.06732 0.06663 1.46298 A29 1.79725 0.01194 0.00000 0.01914 0.01985 1.81710 A30 1.91776 -0.04621 0.00000 -0.05110 -0.05104 1.86672 D1 2.73630 0.03188 0.00000 0.02287 0.02329 2.75959 D2 -0.42343 0.00640 0.00000 -0.01701 -0.01669 -0.44013 D3 0.05704 0.02834 0.00000 0.06290 0.06289 0.11993 D4 -3.10269 0.00286 0.00000 0.02303 0.02291 -3.07978 D5 1.84872 -0.05943 0.00000 -0.10143 -0.10159 1.74713 D6 -2.62434 -0.02361 0.00000 -0.08023 -0.08051 -2.70484 D7 -0.07271 -0.03003 0.00000 -0.05864 -0.05866 -0.13137 D8 -1.27482 -0.03403 0.00000 -0.06168 -0.06159 -1.33641 D9 0.53531 0.00179 0.00000 -0.04048 -0.04050 0.49481 D10 3.08694 -0.00464 0.00000 -0.01889 -0.01866 3.06829 D11 -0.00008 -0.00010 0.00000 -0.00004 -0.00006 -0.00014 D12 2.08425 0.00346 0.00000 0.00776 0.00790 2.09215 D13 -2.07249 -0.00218 0.00000 -0.00336 -0.00282 -2.07531 D14 -2.08428 -0.00355 0.00000 -0.00782 -0.00797 -2.09226 D15 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D16 2.12649 -0.00564 0.00000 -0.01115 -0.01074 2.11576 D17 2.07236 0.00210 0.00000 0.00334 0.00278 2.07514 D18 -2.12649 0.00565 0.00000 0.01115 0.01074 -2.11576 D19 -0.00005 0.00001 0.00000 0.00002 0.00002 -0.00003 D20 -1.85489 0.05952 0.00000 0.10208 0.10223 -1.75266 D21 1.26851 0.03418 0.00000 0.06243 0.06233 1.33083 D22 2.61808 0.02366 0.00000 0.08085 0.08113 2.69921 D23 -0.54170 -0.00168 0.00000 0.04120 0.04122 -0.50048 D24 0.06617 0.03015 0.00000 0.05930 0.05932 0.12549 D25 -3.09361 0.00481 0.00000 0.01965 0.01941 -3.07420 D26 -2.73636 -0.03178 0.00000 -0.02268 -0.02310 -2.75946 D27 -0.05709 -0.02827 0.00000 -0.06274 -0.06274 -0.11983 D28 0.42351 -0.00635 0.00000 0.01709 0.01677 0.44029 D29 3.10278 -0.00285 0.00000 -0.02297 -0.02287 3.07992 D30 -1.81191 0.06440 0.00000 0.08469 0.08491 -1.72700 D31 1.31154 0.03892 0.00000 0.04482 0.04493 1.35647 D32 0.00031 0.00001 0.00000 -0.00012 -0.00012 0.00020 D33 -2.08900 -0.00135 0.00000 -0.00138 -0.00264 -2.09163 D34 2.06641 0.00375 0.00000 0.00957 0.00835 2.07476 D35 2.08919 0.00142 0.00000 0.00141 0.00267 2.09186 D36 -0.00012 0.00006 0.00000 0.00015 0.00015 0.00003 D37 -2.12789 0.00516 0.00000 0.01110 0.01113 -2.11676 D38 -2.06779 -0.00366 0.00000 -0.00942 -0.00820 -2.07599 D39 2.12608 -0.00503 0.00000 -0.01068 -0.01072 2.11536 D40 -0.00169 0.00007 0.00000 0.00027 0.00027 -0.00143 D41 1.81521 -0.06426 0.00000 -0.08473 -0.08495 1.73026 D42 -1.30810 -0.03883 0.00000 -0.04496 -0.04508 -1.35318 Item Value Threshold Converged? Maximum Force 0.110484 0.000450 NO RMS Force 0.030828 0.000300 NO Maximum Displacement 0.277152 0.001800 NO RMS Displacement 0.068624 0.001200 NO Predicted change in Energy=-9.221721D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.456187 -2.981425 0.072289 2 6 0 -1.063740 -1.739728 -0.039586 3 6 0 -0.795970 -0.605085 0.750107 4 6 0 0.553469 0.167981 -1.089539 5 6 0 0.186129 -1.023874 -1.743194 6 6 0 0.957293 -2.170824 -1.855418 7 1 0 -0.943985 -3.862965 -0.310830 8 1 0 0.217715 -3.169232 0.892987 9 1 0 -1.769080 -1.616719 -0.835287 10 1 0 -1.553035 0.153114 0.872645 11 1 0 -0.142989 -0.710364 1.602316 12 1 0 0.103891 1.102307 -1.386117 13 1 0 1.563558 0.267275 -0.724019 14 1 0 -0.803223 -1.065071 -2.149455 15 1 0 0.764227 -2.883431 -2.640752 16 1 0 1.979398 -2.156658 -1.511796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386884 0.000000 3 C 2.494370 1.408094 0.000000 4 C 3.505425 2.712400 2.408923 0.000000 5 C 2.746007 2.230896 2.712278 1.408091 0.000000 6 C 2.524095 2.750939 3.509164 2.493924 1.386645 7 H 1.077887 2.143841 3.429472 4.370044 3.374798 8 H 1.078406 2.134315 2.760946 3.896168 3.398971 9 H 2.099953 1.070409 2.117503 2.940073 2.235755 10 H 3.415988 2.157411 1.078437 2.878844 3.354490 11 H 2.756229 2.145511 1.078763 2.915926 3.376247 12 H 4.372357 3.354649 2.878956 1.078445 2.157525 13 H 3.907368 3.376270 2.915722 1.078770 2.145482 14 H 2.954487 2.230376 2.935830 2.117653 1.070310 15 H 2.976509 3.378695 4.372985 3.429547 2.144239 16 H 3.020206 3.406159 3.902083 2.759623 2.133672 6 7 8 9 10 6 C 0.000000 7 H 2.977239 0.000000 8 H 3.016210 1.811074 0.000000 9 H 2.963243 2.449788 3.056890 0.000000 10 H 4.375473 4.230892 3.764830 2.469011 0.000000 11 H 3.911457 3.773675 2.584432 3.067174 1.807275 12 H 3.414956 5.187313 4.842862 3.347317 2.957766 13 H 2.755349 4.849472 4.029340 3.829920 3.503644 14 H 2.099659 3.350906 3.837481 1.721695 3.343543 15 H 1.077883 3.050576 3.587153 3.358855 5.189823 16 H 1.078413 3.591653 3.148303 3.847114 4.847544 11 12 13 14 15 11 H 0.000000 12 H 3.503921 0.000000 13 H 3.046296 1.807285 0.000000 14 H 3.825900 2.470439 3.067355 0.000000 15 H 4.852720 4.230397 3.773558 2.450450 0.000000 16 H 4.036581 3.762203 2.582434 3.056330 1.810906 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 -1.252092 -1.249688 0.198834 2 6 0 -1.116570 -0.018224 -0.424527 3 6 0 -1.213315 1.244369 0.191289 4 6 0 1.195560 1.259682 0.190397 5 6 0 1.114282 -0.004117 -0.425173 6 6 0 1.271948 -1.233062 0.197419 7 1 0 -1.510323 -2.125006 -0.374730 8 1 0 -1.560974 -1.289472 1.231291 9 1 0 -0.864870 -0.028238 -1.464874 10 1 0 -1.493369 2.105808 -0.393963 11 1 0 -1.532072 1.294777 1.220649 12 1 0 1.464336 2.124606 -0.395017 13 1 0 1.514162 1.314176 1.219604 14 1 0 0.856794 -0.018133 -1.463955 15 1 0 1.540187 -2.105070 -0.376585 16 1 0 1.587249 -1.267209 1.228145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3384161 3.6025479 2.2709356 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3217010105 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.518531842 A.U. after 14 cycles Convg = 0.8990D-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 -0.023546435 0.031480618 0.015976939 2 6 -0.030459983 -0.041756795 0.075165860 3 6 0.008569045 -0.016949286 -0.019695130 4 6 -0.007491931 -0.026069539 0.002370478 5 6 0.067875396 0.014791102 -0.059156863 6 6 -0.006533516 0.041175592 -0.007124336 7 1 0.008306898 0.005584468 -0.012923242 8 1 0.003343748 0.003004653 -0.005298924 9 1 -0.011453611 -0.005180064 0.013218686 10 1 0.006158657 0.002151815 -0.011168188 11 1 0.002742185 0.000714735 -0.005676457 12 1 -0.008108031 -0.005994841 0.008247600 13 1 -0.004031000 -0.003164923 0.003488021 14 1 0.008926198 0.006588911 -0.014706577 15 1 -0.009968560 -0.004867279 0.012002727 16 1 -0.004329060 -0.001509166 0.005279406 ------------------------------------------------------------------- Cartesian Forces: Max 0.075165860 RMS 0.022100908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045858522 RMS 0.014867356 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.13555 0.00693 0.01832 0.01929 0.02055 Eigenvalues --- 0.03277 0.03362 0.04285 0.05309 0.05405 Eigenvalues --- 0.05658 0.05658 0.05937 0.07161 0.07281 Eigenvalues --- 0.07822 0.07890 0.07962 0.08232 0.08284 Eigenvalues --- 0.08440 0.10241 0.12232 0.15922 0.15974 Eigenvalues --- 0.16794 0.17719 0.33441 0.34302 0.36028 Eigenvalues --- 0.36029 0.36029 0.36029 0.36057 0.36058 Eigenvalues --- 0.36060 0.36060 0.36367 0.39173 0.40323 Eigenvalues --- 0.41523 0.523591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 D22 D6 D23 1 0.58391 -0.56486 0.17162 -0.16940 0.16923 D2 D28 D1 D26 D9 1 -0.16908 0.16898 -0.16744 0.16735 -0.16699 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06458 0.06458 -0.01708 -0.13555 2 R2 0.00407 0.00407 -0.00002 0.00693 3 R3 0.00337 0.00337 -0.00001 0.01832 4 R4 -0.06732 -0.06732 -0.00010 0.01929 5 R5 -0.00063 -0.00063 0.00196 0.02055 6 R6 0.58391 0.58391 -0.00034 0.03277 7 R7 -0.00431 -0.00431 -0.01585 0.03362 8 R8 -0.00359 -0.00359 0.00005 0.04285 9 R9 -0.06733 -0.06733 0.01250 0.05309 10 R10 -0.00431 -0.00431 -0.00147 0.05405 11 R11 -0.00359 -0.00359 0.00417 0.05658 12 R12 0.06455 0.06455 -0.00179 0.05658 13 R13 -0.00063 -0.00063 0.00223 0.05937 14 R14 0.00406 0.00406 0.00260 0.07161 15 R15 0.00337 0.00337 0.00008 0.07281 16 R16 -0.56486 -0.56486 -0.00169 0.07822 17 A1 -0.03024 -0.03024 0.00027 0.07890 18 A2 -0.02476 -0.02476 0.00695 0.07962 19 A3 -0.02425 -0.02425 0.00366 0.08232 20 A4 0.00161 0.00161 0.00035 0.08284 21 A5 -0.01395 -0.01395 -0.00611 0.08440 22 A6 0.01225 0.01225 -0.00007 0.10241 23 A7 -0.10911 -0.10911 -0.00008 0.12232 24 A8 0.03470 0.03470 0.00397 0.15922 25 A9 0.02774 0.02774 0.00013 0.15974 26 A10 -0.04433 -0.04433 -0.02291 0.16794 27 A11 -0.01129 -0.01129 0.00006 0.17719 28 A12 0.02763 0.02763 0.01124 0.33441 29 A13 -0.10910 -0.10910 0.00801 0.34302 30 A14 -0.04433 -0.04433 -0.00178 0.36028 31 A15 -0.01135 -0.01135 -0.00083 0.36029 32 A16 0.03472 0.03472 -0.00036 0.36029 33 A17 0.02771 0.02771 -0.00194 0.36029 34 A18 0.02763 0.02763 -0.00021 0.36057 35 A19 0.00157 0.00157 -0.00362 0.36058 36 A20 0.01227 0.01227 -0.00005 0.36060 37 A21 -0.01394 -0.01394 -0.00085 0.36060 38 A22 -0.03019 -0.03019 -0.00001 0.36367 39 A23 -0.02473 -0.02473 -0.00007 0.39173 40 A24 -0.02427 -0.02427 0.00681 0.40323 41 A25 0.11294 0.11294 -0.00020 0.41523 42 A26 0.04398 0.04398 -0.05867 0.52359 43 A27 0.00654 0.00654 0.000001000.00000 44 A28 0.11403 0.11403 0.000001000.00000 45 A29 0.04420 0.04420 0.000001000.00000 46 A30 0.00510 0.00510 0.000001000.00000 47 D1 -0.16744 -0.16744 0.000001000.00000 48 D2 -0.16908 -0.16908 0.000001000.00000 49 D3 0.01693 0.01693 0.000001000.00000 50 D4 0.01529 0.01529 0.000001000.00000 51 D5 -0.05841 -0.05841 0.000001000.00000 52 D6 -0.16940 -0.16940 0.000001000.00000 53 D7 0.01190 0.01190 0.000001000.00000 54 D8 -0.05601 -0.05601 0.000001000.00000 55 D9 -0.16699 -0.16699 0.000001000.00000 56 D10 0.01431 0.01431 0.000001000.00000 57 D11 -0.00002 -0.00002 0.000001000.00000 58 D12 0.00338 0.00338 0.000001000.00000 59 D13 0.00666 0.00666 0.000001000.00000 60 D14 -0.00341 -0.00341 0.000001000.00000 61 D15 -0.00001 -0.00001 0.000001000.00000 62 D16 0.00327 0.00327 0.000001000.00000 63 D17 -0.00671 -0.00671 0.000001000.00000 64 D18 -0.00331 -0.00331 0.000001000.00000 65 D19 -0.00003 -0.00003 0.000001000.00000 66 D20 0.06061 0.06061 0.000001000.00000 67 D21 0.05821 0.05821 0.000001000.00000 68 D22 0.17162 0.17162 0.000001000.00000 69 D23 0.16923 0.16923 0.000001000.00000 70 D24 -0.00977 -0.00977 0.000001000.00000 71 D25 -0.01216 -0.01216 0.000001000.00000 72 D26 0.16735 0.16735 0.000001000.00000 73 D27 -0.01695 -0.01695 0.000001000.00000 74 D28 0.16898 0.16898 0.000001000.00000 75 D29 -0.01532 -0.01532 0.000001000.00000 76 D30 -0.05214 -0.05214 0.000001000.00000 77 D31 -0.05378 -0.05378 0.000001000.00000 78 D32 -0.00009 -0.00009 0.000001000.00000 79 D33 0.00421 0.00421 0.000001000.00000 80 D34 0.00716 0.00716 0.000001000.00000 81 D35 -0.00412 -0.00412 0.000001000.00000 82 D36 0.00018 0.00018 0.000001000.00000 83 D37 0.00312 0.00312 0.000001000.00000 84 D38 -0.00670 -0.00670 0.000001000.00000 85 D39 -0.00239 -0.00239 0.000001000.00000 86 D40 0.00055 0.00055 0.000001000.00000 87 D41 0.05092 0.05092 0.000001000.00000 88 D42 0.05255 0.05255 0.000001000.00000 RFO step: Lambda0=2.119383530D-03 Lambda=-1.85219514D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05136685 RMS(Int)= 0.00244037 Iteration 2 RMS(Cart)= 0.00255899 RMS(Int)= 0.00099162 Iteration 3 RMS(Cart)= 0.00000888 RMS(Int)= 0.00099160 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00099160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62083 -0.04583 0.00000 -0.03036 -0.03039 2.59045 R2 2.03691 -0.00373 0.00000 -0.00470 -0.00470 2.03221 R3 2.03789 -0.00247 0.00000 -0.00226 -0.00226 2.03563 R4 2.66091 -0.02983 0.00000 -0.03309 -0.03309 2.62783 R5 2.02278 -0.00287 0.00000 0.01370 0.01370 2.03648 R6 4.55221 0.02131 0.00000 0.03761 0.03725 4.58946 R7 2.03795 -0.00408 0.00000 -0.00652 -0.00652 2.03143 R8 2.03857 -0.00289 0.00000 -0.00395 -0.00395 2.03462 R9 2.66091 -0.02978 0.00000 -0.03314 -0.03312 2.62779 R10 2.03797 -0.00408 0.00000 -0.00653 -0.00653 2.03144 R11 2.03858 -0.00288 0.00000 -0.00393 -0.00393 2.03464 R12 2.62038 -0.04586 0.00000 -0.03008 -0.03008 2.59030 R13 2.02259 -0.00292 0.00000 0.01388 0.01388 2.03648 R14 2.03690 -0.00374 0.00000 -0.00472 -0.00472 2.03218 R15 2.03791 -0.00244 0.00000 -0.00222 -0.00222 2.03568 R16 4.76985 0.04364 0.00000 -0.08672 -0.08637 4.68348 A1 2.10053 -0.00131 0.00000 0.00189 0.00208 2.10261 A2 2.08411 -0.00147 0.00000 0.00290 0.00341 2.08752 A3 1.99420 0.00583 0.00000 0.00764 0.00637 2.00058 A4 2.20545 0.00796 0.00000 -0.04215 -0.04368 2.16177 A5 2.03926 -0.00406 0.00000 0.01918 0.01785 2.05710 A6 2.03712 -0.00466 0.00000 0.01832 0.01710 2.05421 A7 1.50759 0.01893 0.00000 0.03232 0.03478 1.54237 A8 2.09064 -0.00295 0.00000 0.00873 0.00857 2.09921 A9 2.07089 -0.00259 0.00000 0.00953 0.00929 2.08019 A10 1.82802 0.00111 0.00000 -0.06018 -0.06147 1.76655 A11 1.87081 -0.02266 0.00000 -0.04621 -0.04740 1.82341 A12 1.98644 0.00646 0.00000 0.02203 0.01940 2.00583 A13 1.50749 0.01883 0.00000 0.03195 0.03443 1.54192 A14 1.82815 0.00117 0.00000 -0.06015 -0.06145 1.76670 A15 1.87057 -0.02262 0.00000 -0.04585 -0.04703 1.82353 A16 2.09082 -0.00290 0.00000 0.00878 0.00863 2.09945 A17 2.07084 -0.00261 0.00000 0.00941 0.00915 2.07999 A18 1.98643 0.00644 0.00000 0.02205 0.01944 2.00588 A19 2.20509 0.00817 0.00000 -0.04193 -0.04349 2.16159 A20 2.03748 -0.00475 0.00000 0.01801 0.01682 2.05430 A21 2.03926 -0.00417 0.00000 0.01929 0.01798 2.05724 A22 2.10156 -0.00130 0.00000 0.00139 0.00158 2.10314 A23 2.08340 -0.00154 0.00000 0.00332 0.00384 2.08724 A24 1.99391 0.00587 0.00000 0.00764 0.00636 2.00027 A25 1.46679 0.01378 0.00000 0.05573 0.05821 1.52500 A26 1.81792 0.00227 0.00000 -0.03314 -0.03508 1.78285 A27 1.86210 -0.02314 0.00000 -0.04781 -0.04852 1.81358 A28 1.46298 0.01386 0.00000 0.05664 0.05916 1.52214 A29 1.81710 0.00223 0.00000 -0.03304 -0.03499 1.78211 A30 1.86672 -0.02317 0.00000 -0.04860 -0.04934 1.81738 D1 2.75959 0.02202 0.00000 0.09883 0.09791 2.85750 D2 -0.44013 0.00569 0.00000 0.00039 0.00003 -0.44009 D3 0.11993 0.01355 0.00000 0.06882 0.06867 0.18861 D4 -3.07978 -0.00278 0.00000 -0.02962 -0.02920 -3.10898 D5 1.74713 -0.03005 0.00000 -0.10245 -0.10205 1.64508 D6 -2.70484 -0.01813 0.00000 -0.15263 -0.15220 -2.85704 D7 -0.13137 -0.01431 0.00000 -0.06847 -0.06828 -0.19964 D8 -1.33641 -0.01375 0.00000 -0.00414 -0.00435 -1.34075 D9 0.49481 -0.00183 0.00000 -0.05432 -0.05450 0.44031 D10 3.06829 0.00199 0.00000 0.02984 0.02942 3.09771 D11 -0.00014 -0.00003 0.00000 -0.00008 -0.00010 -0.00023 D12 2.09215 0.00208 0.00000 0.01286 0.01208 2.10423 D13 -2.07531 -0.00105 0.00000 -0.01564 -0.01496 -2.09027 D14 -2.09226 -0.00212 0.00000 -0.01306 -0.01228 -2.10454 D15 0.00003 -0.00001 0.00000 -0.00012 -0.00011 -0.00008 D16 2.11576 -0.00314 0.00000 -0.02862 -0.02714 2.08862 D17 2.07514 0.00104 0.00000 0.01568 0.01497 2.09011 D18 -2.11576 0.00315 0.00000 0.02862 0.02715 -2.08861 D19 -0.00003 0.00002 0.00000 0.00012 0.00011 0.00008 D20 -1.75266 0.03018 0.00000 0.10424 0.10382 -1.64884 D21 1.33083 0.01390 0.00000 0.00630 0.00650 1.33733 D22 2.69921 0.01824 0.00000 0.15459 0.15414 2.85335 D23 -0.50048 0.00196 0.00000 0.05665 0.05682 -0.44366 D24 0.12549 0.01443 0.00000 0.07045 0.07025 0.19574 D25 -3.07420 -0.00185 0.00000 -0.02750 -0.02707 -3.10127 D26 -2.75946 -0.02196 0.00000 -0.09862 -0.09770 -2.85715 D27 -0.11983 -0.01351 0.00000 -0.06877 -0.06863 -0.18846 D28 0.44029 -0.00565 0.00000 -0.00055 -0.00019 0.44010 D29 3.07992 0.00280 0.00000 0.02930 0.02888 3.10879 D30 -1.72700 0.03256 0.00000 0.09261 0.09134 -1.63565 D31 1.35647 0.01623 0.00000 -0.00583 -0.00653 1.34994 D32 0.00020 0.00001 0.00000 -0.00039 -0.00037 -0.00017 D33 -2.09163 -0.00185 0.00000 -0.01408 -0.01367 -2.10530 D34 2.07476 0.00136 0.00000 0.01726 0.01663 2.09138 D35 2.09186 0.00189 0.00000 0.01363 0.01324 2.10510 D36 0.00003 0.00003 0.00000 -0.00006 -0.00006 -0.00003 D37 -2.11676 0.00325 0.00000 0.03128 0.03023 -2.08653 D38 -2.07599 -0.00130 0.00000 -0.01708 -0.01643 -2.09242 D39 2.11536 -0.00316 0.00000 -0.03077 -0.02973 2.08563 D40 -0.00143 0.00005 0.00000 0.00058 0.00056 -0.00087 D41 1.73026 -0.03252 0.00000 -0.09303 -0.09175 1.63851 D42 -1.35318 -0.01621 0.00000 0.00504 0.00576 -1.34742 Item Value Threshold Converged? Maximum Force 0.045859 0.000450 NO RMS Force 0.014867 0.000300 NO Maximum Displacement 0.161501 0.001800 NO RMS Displacement 0.052418 0.001200 NO Predicted change in Energy=-2.780205D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449095 -2.948599 0.061920 2 6 0 -1.121528 -1.756330 -0.011806 3 6 0 -0.799029 -0.636688 0.747224 4 6 0 0.560824 0.143362 -1.107663 5 6 0 0.193985 -1.001994 -1.805702 6 6 0 0.938913 -2.152362 -1.830658 7 1 0 -0.884990 -3.846224 -0.339017 8 1 0 0.262136 -3.110315 0.854626 9 1 0 -1.848866 -1.636070 -0.797851 10 1 0 -1.500935 0.171468 0.846273 11 1 0 -0.105954 -0.738516 1.564845 12 1 0 0.093125 1.085824 -1.328175 13 1 0 1.555323 0.214360 -0.701230 14 1 0 -0.794047 -1.032200 -2.234918 15 1 0 0.756076 -2.904941 -2.576745 16 1 0 1.941534 -2.145476 -1.436774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370805 0.000000 3 C 2.436601 1.390586 0.000000 4 C 3.456600 2.764063 2.428638 0.000000 5 C 2.773236 2.348971 2.763504 1.390564 0.000000 6 C 2.478389 2.776776 3.458783 2.436395 1.370725 7 H 1.075400 2.128537 3.389458 4.312538 3.377128 8 H 1.077211 2.120968 2.693777 3.811326 3.395145 9 H 2.102688 1.077660 2.118533 3.011473 2.364542 10 H 3.384729 2.143981 1.074988 2.840687 3.358979 11 H 2.694623 2.133815 1.076674 2.892161 3.394108 12 H 4.301503 3.359472 2.840821 1.074989 2.144105 13 H 3.821570 3.394770 2.892278 1.076688 2.133686 14 H 3.011153 2.360897 3.008259 2.118566 1.077657 15 H 2.901189 3.379884 4.314173 3.389465 2.128770 16 H 2.933632 3.400635 3.815359 2.693223 2.120752 6 7 8 9 10 6 C 0.000000 7 H 2.901858 0.000000 8 H 2.930265 1.811696 0.000000 9 H 3.017443 2.454458 3.059479 0.000000 10 H 4.303371 4.233928 3.725398 2.468075 0.000000 11 H 3.823630 3.726854 2.503065 3.070127 1.813943 12 H 3.384330 5.124474 4.732945 3.385451 2.846981 13 H 2.693871 4.751280 3.891849 3.875814 3.425977 14 H 2.102698 3.394324 3.870318 1.882143 3.382639 15 H 1.075384 2.930279 3.472817 3.400032 5.125957 16 H 1.077237 3.476614 3.000301 3.877480 4.736150 11 12 13 14 15 11 H 0.000000 12 H 3.425990 0.000000 13 H 2.966969 1.813982 0.000000 14 H 3.872715 2.468863 3.070122 0.000000 15 H 4.752815 4.233749 3.726444 2.454971 0.000000 16 H 3.896339 3.724206 2.501801 3.059382 1.811527 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 1.234237 -1.218082 -0.202407 2 6 0 1.175449 -0.012490 0.447360 3 6 0 1.218420 1.218464 -0.198114 4 6 0 -1.210206 1.225840 -0.197027 5 6 0 -1.173511 -0.005472 0.448104 6 6 0 -1.244140 -1.210314 -0.201708 7 1 0 1.457899 -2.119460 0.339791 8 1 0 1.492822 -1.247195 -1.247716 9 1 0 0.944182 -0.018361 1.499896 10 1 0 1.430484 2.114345 0.356886 11 1 0 1.487168 1.255852 -1.240037 12 1 0 -1.416483 2.122924 0.358213 13 1 0 -1.479787 1.264777 -1.238692 14 1 0 -0.937955 -0.013279 1.499672 15 1 0 -1.472366 -2.110420 0.340669 16 1 0 -1.507461 -1.236861 -1.245929 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4492798 3.5465943 2.2958508 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0455394880 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.548517858 A.U. after 14 cycles Convg = 0.5519D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009157300 0.008405952 0.003827488 2 6 -0.020882643 -0.016194015 0.051088024 3 6 0.002847630 -0.007688610 -0.016964452 4 6 -0.010636243 -0.015410617 0.001559343 5 6 0.041716824 0.019813923 -0.034422276 6 6 -0.003300290 0.011819761 -0.004252081 7 1 0.006062753 0.003576044 -0.009825159 8 1 0.002303650 0.002377253 -0.004154434 9 1 -0.006059032 -0.004363677 0.012885279 10 1 0.004327650 0.002384284 -0.007489888 11 1 0.001985284 0.000752895 -0.003962305 12 1 -0.005702320 -0.003356335 0.006167964 13 1 -0.002883659 -0.002018680 0.002638605 14 1 0.010381588 0.005078079 -0.009560828 15 1 -0.007442048 -0.004151103 0.008564762 16 1 -0.003561843 -0.001025154 0.003899959 ------------------------------------------------------------------- Cartesian Forces: Max 0.051088024 RMS 0.013439583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023329528 RMS 0.009364567 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.12883 0.00658 0.00753 0.01828 0.01965 Eigenvalues --- 0.02390 0.03445 0.04430 0.05389 0.05695 Eigenvalues --- 0.05748 0.05853 0.06124 0.07386 0.07437 Eigenvalues --- 0.07765 0.07811 0.08032 0.08048 0.08079 Eigenvalues --- 0.08378 0.10032 0.12499 0.15770 0.15793 Eigenvalues --- 0.16385 0.17592 0.33299 0.34275 0.36025 Eigenvalues --- 0.36029 0.36029 0.36029 0.36057 0.36060 Eigenvalues --- 0.36060 0.36064 0.36367 0.39290 0.40382 Eigenvalues --- 0.41408 0.517471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 D22 D6 D23 1 0.57700 -0.56845 0.17464 -0.17244 0.17103 D2 D28 D9 D1 D26 1 -0.16975 0.16963 -0.16878 -0.16823 0.16815 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06471 0.06471 -0.00729 -0.12883 2 R2 0.00404 0.00404 -0.00043 0.00658 3 R3 0.00338 0.00338 -0.01837 0.00753 4 R4 -0.06701 -0.06701 -0.00005 0.01828 5 R5 0.00002 0.00002 0.00010 0.01965 6 R6 0.57700 0.57700 -0.00602 0.02390 7 R7 -0.00434 -0.00434 0.00001 0.03445 8 R8 -0.00358 -0.00358 0.00002 0.04430 9 R9 -0.06696 -0.06696 0.00832 0.05389 10 R10 -0.00434 -0.00434 -0.00011 0.05695 11 R11 -0.00358 -0.00358 0.00254 0.05748 12 R12 0.06478 0.06478 -0.00009 0.05853 13 R13 0.00003 0.00003 -0.00102 0.06124 14 R14 0.00403 0.00403 -0.00004 0.07386 15 R15 0.00338 0.00338 0.00124 0.07437 16 R16 -0.56845 -0.56845 0.00015 0.07765 17 A1 -0.02980 -0.02980 0.00445 0.07811 18 A2 -0.02267 -0.02267 -0.00254 0.08032 19 A3 -0.02171 -0.02171 -0.00023 0.08048 20 A4 -0.00034 -0.00034 -0.00048 0.08079 21 A5 -0.01295 -0.01295 -0.00047 0.08378 22 A6 0.01295 0.01295 0.00003 0.10032 23 A7 -0.10943 -0.10943 -0.00008 0.12499 24 A8 0.03019 0.03019 0.00305 0.15770 25 A9 0.02417 0.02417 0.00010 0.15793 26 A10 -0.04312 -0.04312 -0.01425 0.16385 27 A11 -0.01174 -0.01174 -0.00002 0.17592 28 A12 0.02292 0.02292 0.01083 0.33299 29 A13 -0.10933 -0.10933 -0.00215 0.34275 30 A14 -0.04318 -0.04318 -0.00169 0.36025 31 A15 -0.01181 -0.01181 -0.00013 0.36029 32 A16 0.03019 0.03019 -0.00007 0.36029 33 A17 0.02413 0.02413 -0.00008 0.36029 34 A18 0.02294 0.02294 -0.00010 0.36057 35 A19 -0.00034 -0.00034 -0.00015 0.36060 36 A20 0.01295 0.01295 -0.00002 0.36060 37 A21 -0.01294 -0.01294 -0.00164 0.36064 38 A22 -0.02986 -0.02986 0.00000 0.36367 39 A23 -0.02257 -0.02257 -0.00001 0.39290 40 A24 -0.02174 -0.02174 -0.00409 0.40382 41 A25 0.11160 0.11160 -0.00002 0.41408 42 A26 0.04106 0.04106 -0.03287 0.51747 43 A27 0.00909 0.00909 0.000001000.00000 44 A28 0.11285 0.11285 0.000001000.00000 45 A29 0.04126 0.04126 0.000001000.00000 46 A30 0.00755 0.00755 0.000001000.00000 47 D1 -0.16823 -0.16823 0.000001000.00000 48 D2 -0.16975 -0.16975 0.000001000.00000 49 D3 0.01558 0.01558 0.000001000.00000 50 D4 0.01406 0.01406 0.000001000.00000 51 D5 -0.06057 -0.06057 0.000001000.00000 52 D6 -0.17244 -0.17244 0.000001000.00000 53 D7 0.01249 0.01249 0.000001000.00000 54 D8 -0.05691 -0.05691 0.000001000.00000 55 D9 -0.16878 -0.16878 0.000001000.00000 56 D10 0.01615 0.01615 0.000001000.00000 57 D11 -0.00003 -0.00003 0.000001000.00000 58 D12 0.00390 0.00390 0.000001000.00000 59 D13 0.00696 0.00696 0.000001000.00000 60 D14 -0.00393 -0.00393 0.000001000.00000 61 D15 0.00001 0.00001 0.000001000.00000 62 D16 0.00306 0.00306 0.000001000.00000 63 D17 -0.00703 -0.00703 0.000001000.00000 64 D18 -0.00309 -0.00309 0.000001000.00000 65 D19 -0.00003 -0.00003 0.000001000.00000 66 D20 0.06271 0.06271 0.000001000.00000 67 D21 0.05910 0.05910 0.000001000.00000 68 D22 0.17464 0.17464 0.000001000.00000 69 D23 0.17103 0.17103 0.000001000.00000 70 D24 -0.01035 -0.01035 0.000001000.00000 71 D25 -0.01396 -0.01396 0.000001000.00000 72 D26 0.16815 0.16815 0.000001000.00000 73 D27 -0.01563 -0.01563 0.000001000.00000 74 D28 0.16963 0.16963 0.000001000.00000 75 D29 -0.01415 -0.01415 0.000001000.00000 76 D30 -0.05684 -0.05684 0.000001000.00000 77 D31 -0.05836 -0.05836 0.000001000.00000 78 D32 -0.00006 -0.00006 0.000001000.00000 79 D33 0.00277 0.00277 0.000001000.00000 80 D34 0.00684 0.00684 0.000001000.00000 81 D35 -0.00268 -0.00268 0.000001000.00000 82 D36 0.00015 0.00015 0.000001000.00000 83 D37 0.00422 0.00422 0.000001000.00000 84 D38 -0.00637 -0.00637 0.000001000.00000 85 D39 -0.00354 -0.00354 0.000001000.00000 86 D40 0.00053 0.00053 0.000001000.00000 87 D41 0.05568 0.05568 0.000001000.00000 88 D42 0.05715 0.05715 0.000001000.00000 RFO step: Lambda0=4.115255121D-04 Lambda=-1.86676707D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.709 Iteration 1 RMS(Cart)= 0.07102973 RMS(Int)= 0.00327224 Iteration 2 RMS(Cart)= 0.00396677 RMS(Int)= 0.00110430 Iteration 3 RMS(Cart)= 0.00002054 RMS(Int)= 0.00110419 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00110419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59045 -0.01446 0.00000 0.00042 0.00041 2.59086 R2 2.03221 -0.00178 0.00000 -0.00085 -0.00085 2.03136 R3 2.03563 -0.00189 0.00000 -0.00229 -0.00229 2.03335 R4 2.62783 -0.01735 0.00000 0.01172 0.01170 2.63953 R5 2.03648 -0.00580 0.00000 -0.00279 -0.00279 2.03369 R6 4.58946 0.01133 0.00000 -0.13807 -0.13826 4.45120 R7 2.03143 -0.00172 0.00000 -0.00188 -0.00188 2.02956 R8 2.03462 -0.00180 0.00000 -0.00335 -0.00335 2.03127 R9 2.62779 -0.01734 0.00000 0.01167 0.01168 2.63946 R10 2.03144 -0.00173 0.00000 -0.00189 -0.00189 2.02954 R11 2.03464 -0.00180 0.00000 -0.00336 -0.00336 2.03128 R12 2.59030 -0.01453 0.00000 0.00059 0.00061 2.59090 R13 2.03648 -0.00585 0.00000 -0.00278 -0.00278 2.03370 R14 2.03218 -0.00177 0.00000 -0.00081 -0.00081 2.03137 R15 2.03568 -0.00190 0.00000 -0.00232 -0.00232 2.03336 R16 4.68348 0.02192 0.00000 -0.15978 -0.15959 4.52389 A1 2.10261 -0.00049 0.00000 0.01113 0.01132 2.11393 A2 2.08752 -0.00113 0.00000 0.00229 0.00327 2.09078 A3 2.00058 0.00384 0.00000 0.00226 0.00020 2.00078 A4 2.16177 0.00669 0.00000 -0.03128 -0.03214 2.12964 A5 2.05710 -0.00360 0.00000 0.00914 0.00801 2.06512 A6 2.05421 -0.00454 0.00000 0.01112 0.01002 2.06424 A7 1.54237 0.01344 0.00000 0.06001 0.06215 1.60452 A8 2.09921 -0.00119 0.00000 0.01220 0.01284 2.11206 A9 2.08019 -0.00148 0.00000 -0.00027 0.00036 2.08054 A10 1.76655 0.00100 0.00000 -0.05737 -0.05906 1.70749 A11 1.82341 -0.01710 0.00000 -0.05826 -0.05921 1.76421 A12 2.00583 0.00363 0.00000 0.01366 0.01069 2.01652 A13 1.54192 0.01337 0.00000 0.05998 0.06215 1.60407 A14 1.76670 0.00104 0.00000 -0.05756 -0.05927 1.70743 A15 1.82353 -0.01708 0.00000 -0.05800 -0.05895 1.76459 A16 2.09945 -0.00118 0.00000 0.01202 0.01269 2.11214 A17 2.07999 -0.00148 0.00000 -0.00011 0.00047 2.08046 A18 2.00588 0.00362 0.00000 0.01366 0.01070 2.01657 A19 2.16159 0.00679 0.00000 -0.03122 -0.03216 2.12943 A20 2.05430 -0.00456 0.00000 0.01119 0.01013 2.06444 A21 2.05724 -0.00368 0.00000 0.00905 0.00797 2.06521 A22 2.10314 -0.00048 0.00000 0.01070 0.01090 2.11404 A23 2.08724 -0.00119 0.00000 0.00252 0.00351 2.09075 A24 2.00027 0.00388 0.00000 0.00239 0.00030 2.00057 A25 1.52500 0.01143 0.00000 0.06444 0.06675 1.59175 A26 1.78285 0.00056 0.00000 -0.03383 -0.03590 1.74694 A27 1.81358 -0.01747 0.00000 -0.06521 -0.06615 1.74743 A28 1.52214 0.01155 0.00000 0.06552 0.06789 1.59002 A29 1.78211 0.00054 0.00000 -0.03368 -0.03579 1.74632 A30 1.81738 -0.01755 0.00000 -0.06623 -0.06720 1.75018 D1 2.85750 0.01593 0.00000 0.11906 0.11809 2.97558 D2 -0.44009 0.00433 0.00000 0.03569 0.03535 -0.40474 D3 0.18861 0.00961 0.00000 0.08083 0.08073 0.26933 D4 -3.10898 -0.00199 0.00000 -0.00254 -0.00201 -3.11099 D5 1.64508 -0.02232 0.00000 -0.12060 -0.12003 1.52505 D6 -2.85704 -0.01333 0.00000 -0.15063 -0.14995 -3.00700 D7 -0.19964 -0.01011 0.00000 -0.08776 -0.08762 -0.28727 D8 -1.34075 -0.01081 0.00000 -0.03720 -0.03717 -1.37792 D9 0.44031 -0.00183 0.00000 -0.06723 -0.06710 0.37321 D10 3.09771 0.00140 0.00000 -0.00436 -0.00477 3.09294 D11 -0.00023 0.00000 0.00000 0.00015 0.00012 -0.00011 D12 2.10423 0.00173 0.00000 0.02043 0.01918 2.12340 D13 -2.09027 -0.00027 0.00000 -0.00995 -0.00886 -2.09913 D14 -2.10454 -0.00174 0.00000 -0.02032 -0.01909 -2.12363 D15 -0.00008 -0.00001 0.00000 -0.00004 -0.00004 -0.00011 D16 2.08862 -0.00201 0.00000 -0.03042 -0.02808 2.06054 D17 2.09011 0.00027 0.00000 0.01005 0.00893 2.09904 D18 -2.08861 0.00201 0.00000 0.03033 0.02798 -2.06063 D19 0.00008 0.00000 0.00000 -0.00005 -0.00006 0.00002 D20 -1.64884 0.02242 0.00000 0.12224 0.12165 -1.52720 D21 1.33733 0.01090 0.00000 0.03894 0.03889 1.37622 D22 2.85335 0.01342 0.00000 0.15252 0.15183 3.00519 D23 -0.44366 0.00190 0.00000 0.06922 0.06908 -0.37458 D24 0.19574 0.01020 0.00000 0.08969 0.08955 0.28529 D25 -3.10127 -0.00132 0.00000 0.00638 0.00679 -3.09448 D26 -2.85715 -0.01590 0.00000 -0.11913 -0.11814 -2.97529 D27 -0.18846 -0.00958 0.00000 -0.08106 -0.08096 -0.26942 D28 0.44010 -0.00429 0.00000 -0.03586 -0.03552 0.40458 D29 3.10879 0.00202 0.00000 0.00221 0.00166 3.11045 D30 -1.63565 0.02332 0.00000 0.11883 0.11799 -1.51766 D31 1.34994 0.01172 0.00000 0.03546 0.03526 1.38520 D32 -0.00017 0.00002 0.00000 -0.00029 -0.00026 -0.00043 D33 -2.10530 -0.00207 0.00000 -0.02334 -0.02274 -2.12805 D34 2.09138 0.00026 0.00000 0.01365 0.01245 2.10384 D35 2.10510 0.00210 0.00000 0.02299 0.02244 2.12754 D36 -0.00003 0.00001 0.00000 -0.00006 -0.00005 -0.00008 D37 -2.08653 0.00235 0.00000 0.03693 0.03514 -2.05138 D38 -2.09242 -0.00022 0.00000 -0.01354 -0.01233 -2.10475 D39 2.08563 -0.00230 0.00000 -0.03659 -0.03481 2.05082 D40 -0.00087 0.00003 0.00000 0.00040 0.00038 -0.00048 D41 1.63851 -0.02333 0.00000 -0.11962 -0.11876 1.51974 D42 -1.34742 -0.01172 0.00000 -0.03635 -0.03615 -1.38357 Item Value Threshold Converged? Maximum Force 0.023330 0.000450 NO RMS Force 0.009365 0.000300 NO Maximum Displacement 0.213763 0.001800 NO RMS Displacement 0.071683 0.001200 NO Predicted change in Energy=-2.374969D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430996 -2.926896 0.029499 2 6 0 -1.170207 -1.772371 0.010981 3 6 0 -0.779484 -0.631448 0.715693 4 6 0 0.539009 0.125505 -1.083431 5 6 0 0.200781 -0.985419 -1.859538 6 6 0 0.909557 -2.157463 -1.798573 7 1 0 -0.815089 -3.839273 -0.389500 8 1 0 0.329976 -3.062544 0.778032 9 1 0 -1.944365 -1.673607 -0.730027 10 1 0 -1.427804 0.221471 0.791031 11 1 0 -0.039843 -0.721182 1.490475 12 1 0 0.054419 1.072416 -1.231691 13 1 0 1.510116 0.168666 -0.624612 14 1 0 -0.758117 -0.993335 -2.348036 15 1 0 0.736098 -2.949102 -2.504793 16 1 0 1.883418 -2.170118 -1.341159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371023 0.000000 3 C 2.421030 1.396777 0.000000 4 C 3.390674 2.778685 2.355472 0.000000 5 C 2.781534 2.449029 2.778134 1.396743 0.000000 6 C 2.393940 2.783558 3.391624 2.420884 1.371046 7 H 1.074951 2.135083 3.393060 4.246715 3.367119 8 H 1.076002 2.122136 2.673016 3.697621 3.359749 9 H 2.106632 1.076182 2.129119 3.086883 2.520130 10 H 3.389066 2.156441 1.073995 2.718670 3.336822 11 H 2.674439 2.138135 1.074900 2.770730 3.369022 12 H 4.221460 3.337178 2.718612 1.073987 2.156455 13 H 3.711910 3.369827 2.771077 1.074908 2.138062 14 H 3.081938 2.518269 3.085102 2.129217 1.076187 15 H 2.790204 3.368652 4.247357 3.392982 2.135175 16 H 2.794266 3.363199 3.699891 2.672779 2.122144 6 7 8 9 10 6 C 0.000000 7 H 2.790765 0.000000 8 H 2.791769 1.810418 0.000000 9 H 3.085576 2.466036 3.062028 0.000000 10 H 4.222396 4.273022 3.724878 2.484305 0.000000 11 H 3.712425 3.722607 2.475140 3.076516 1.817761 12 H 3.388914 5.058658 4.605737 3.433286 2.648112 13 H 2.673899 4.639551 3.714951 3.916443 3.261626 14 H 2.106713 3.455210 3.903572 2.118469 3.431905 15 H 1.074955 2.770027 3.309795 3.458550 5.059393 16 H 1.076008 3.312653 2.774991 3.907932 4.607615 11 12 13 14 15 11 H 0.000000 12 H 3.261299 0.000000 13 H 2.769079 1.817791 0.000000 14 H 3.914608 2.484707 3.076576 0.000000 15 H 4.639815 4.272948 3.722185 2.466228 0.000000 16 H 3.717055 3.724413 2.474410 3.062079 1.810305 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 1.194185 -1.207717 -0.205519 2 6 0 1.225162 -0.012823 0.466026 3 6 0 1.179989 1.213267 -0.201544 4 6 0 -1.175479 1.217430 -0.200676 5 6 0 -1.223863 -0.008558 0.466784 6 6 0 -1.199751 -1.203328 -0.205311 7 1 0 1.380899 -2.135996 0.303359 8 1 0 1.383122 -1.230862 -1.264550 9 1 0 1.061156 -0.020480 1.529610 10 1 0 1.328167 2.136637 0.326563 11 1 0 1.386257 1.244261 -1.256012 12 1 0 -1.319941 2.141257 0.327644 13 1 0 -1.382817 1.249127 -1.254922 14 1 0 -1.057311 -0.017262 1.529970 15 1 0 -1.389123 -2.131063 0.303583 16 1 0 -1.391864 -1.225250 -1.263803 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4481018 3.6154657 2.3400452 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7072826435 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.571083080 A.U. after 12 cycles Convg = 0.7826D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007418001 0.004185439 -0.000706076 2 6 -0.005896661 -0.005599933 0.044152485 3 6 0.000963667 -0.007539676 -0.023389317 4 6 -0.016947846 -0.017784532 0.001051896 5 6 0.037679547 0.019365101 -0.015223079 6 6 -0.005037567 0.005654138 -0.004206042 7 1 0.002962081 0.003576678 -0.006638781 8 1 0.001558988 0.002304390 -0.002793160 9 1 -0.003995290 -0.002311843 0.008084012 10 1 0.001150602 -0.000462257 -0.003516257 11 1 0.001198972 0.000347941 -0.002189107 12 1 -0.002433670 -0.002508981 0.001366361 13 1 -0.001537075 -0.001211958 0.001526901 14 1 0.006274411 0.003585792 -0.005909749 15 1 -0.005862032 -0.001478254 0.005389553 16 1 -0.002660126 -0.000122043 0.003000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.044152485 RMS 0.010970407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019860052 RMS 0.007065489 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.17117 0.00642 0.01492 0.01770 0.02005 Eigenvalues --- 0.02362 0.03673 0.04620 0.05630 0.05843 Eigenvalues --- 0.05984 0.06096 0.06686 0.07326 0.07561 Eigenvalues --- 0.07649 0.07785 0.07799 0.07935 0.08497 Eigenvalues --- 0.08843 0.09569 0.13166 0.15512 0.15557 Eigenvalues --- 0.16421 0.17770 0.33326 0.36027 0.36029 Eigenvalues --- 0.36029 0.36029 0.36055 0.36060 0.36060 Eigenvalues --- 0.36064 0.36367 0.37880 0.39254 0.40558 Eigenvalues --- 0.41310 0.517781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R9 R1 1 0.59848 -0.53820 -0.19904 -0.19900 0.18121 R12 D28 D2 D1 D26 1 0.18101 0.12746 -0.12699 -0.12649 0.12641 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06530 0.18121 -0.00211 -0.17117 2 R2 0.00410 0.00113 0.00001 0.00642 3 R3 0.00340 -0.00124 -0.02761 0.01492 4 R4 -0.06641 -0.19904 0.00003 0.01770 5 R5 -0.00002 -0.00672 0.00010 0.02005 6 R6 0.57457 0.59848 -0.00707 0.02362 7 R7 -0.00427 -0.00070 -0.00001 0.03673 8 R8 -0.00355 0.00023 0.00004 0.04620 9 R9 -0.06633 -0.19900 0.00331 0.05630 10 R10 -0.00428 -0.00071 0.00013 0.05843 11 R11 -0.00355 0.00023 -0.01439 0.05984 12 R12 0.06544 0.18101 -0.00035 0.06096 13 R13 -0.00001 -0.00653 -0.00166 0.06686 14 R14 0.00410 0.00111 -0.00372 0.07326 15 R15 0.00340 -0.00131 0.00005 0.07561 16 R16 -0.57119 -0.53820 0.00003 0.07649 17 A1 -0.02964 -0.01886 -0.00014 0.07785 18 A2 -0.01958 -0.03029 0.00352 0.07799 19 A3 -0.01849 -0.00239 0.00148 0.07935 20 A4 -0.00050 0.01092 -0.00254 0.08497 21 A5 -0.01287 -0.00092 0.00155 0.08843 22 A6 0.01294 -0.00981 0.00004 0.09569 23 A7 -0.10795 -0.10597 -0.00015 0.13166 24 A8 0.02768 0.02394 0.00015 0.15512 25 A9 0.02078 0.02525 0.00405 0.15557 26 A10 -0.04214 0.00018 -0.02008 0.16421 27 A11 -0.01238 -0.02028 0.00000 0.17770 28 A12 0.01857 0.00323 0.01407 0.33326 29 A13 -0.10780 -0.10626 -0.00174 0.36027 30 A14 -0.04226 0.00045 -0.00048 0.36029 31 A15 -0.01243 -0.02037 -0.00016 0.36029 32 A16 0.02770 0.02354 -0.00051 0.36029 33 A17 0.02073 0.02572 -0.00069 0.36055 34 A18 0.01860 0.00318 -0.00022 0.36060 35 A19 -0.00052 0.01066 -0.00006 0.36060 36 A20 0.01295 -0.00979 -0.00246 0.36064 37 A21 -0.01284 -0.00080 -0.00002 0.36367 38 A22 -0.02979 -0.01864 -0.01460 0.37880 39 A23 -0.01942 -0.03069 -0.00007 0.39254 40 A24 -0.01854 -0.00220 -0.00194 0.40558 41 A25 0.10925 0.10652 -0.00008 0.41310 42 A26 0.04001 0.00442 -0.04973 0.51778 43 A27 0.01049 0.00908 0.000001000.00000 44 A28 0.11063 0.10820 0.000001000.00000 45 A29 0.04019 0.00423 0.000001000.00000 46 A30 0.00888 0.00737 0.000001000.00000 47 D1 -0.16960 -0.12649 0.000001000.00000 48 D2 -0.16997 -0.12699 0.000001000.00000 49 D3 0.01486 0.01118 0.000001000.00000 50 D4 0.01450 0.01068 0.000001000.00000 51 D5 -0.06109 -0.06023 0.000001000.00000 52 D6 -0.17327 -0.12197 0.000001000.00000 53 D7 0.01271 0.02080 0.000001000.00000 54 D8 -0.05734 -0.06089 0.000001000.00000 55 D9 -0.16952 -0.12263 0.000001000.00000 56 D10 0.01646 0.02014 0.000001000.00000 57 D11 -0.00008 0.00047 0.000001000.00000 58 D12 0.00323 0.00512 0.000001000.00000 59 D13 0.00706 0.00329 0.000001000.00000 60 D14 -0.00329 -0.00457 0.000001000.00000 61 D15 0.00001 0.00009 0.000001000.00000 62 D16 0.00384 -0.00174 0.000001000.00000 63 D17 -0.00716 -0.00274 0.000001000.00000 64 D18 -0.00386 0.00191 0.000001000.00000 65 D19 -0.00003 0.00008 0.000001000.00000 66 D20 0.06318 0.06155 0.000001000.00000 67 D21 0.05950 0.06167 0.000001000.00000 68 D22 0.17543 0.12323 0.000001000.00000 69 D23 0.17175 0.12335 0.000001000.00000 70 D24 -0.01060 -0.01967 0.000001000.00000 71 D25 -0.01427 -0.01954 0.000001000.00000 72 D26 0.16954 0.12641 0.000001000.00000 73 D27 -0.01494 -0.01107 0.000001000.00000 74 D28 0.16984 0.12746 0.000001000.00000 75 D29 -0.01464 -0.01002 0.000001000.00000 76 D30 -0.05899 -0.05785 0.000001000.00000 77 D31 -0.05936 -0.05835 0.000001000.00000 78 D32 0.00000 0.00028 0.000001000.00000 79 D33 0.00073 -0.00510 0.000001000.00000 80 D34 0.00581 -0.00619 0.000001000.00000 81 D35 -0.00060 0.00528 0.000001000.00000 82 D36 0.00013 -0.00009 0.000001000.00000 83 D37 0.00520 -0.00119 0.000001000.00000 84 D38 -0.00531 0.00671 0.000001000.00000 85 D39 -0.00458 0.00134 0.000001000.00000 86 D40 0.00049 0.00024 0.000001000.00000 87 D41 0.05787 0.05690 0.000001000.00000 88 D42 0.05817 0.05795 0.000001000.00000 RFO step: Lambda0=2.605183292D-05 Lambda=-2.89640022D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.06823399 RMS(Int)= 0.00283397 Iteration 2 RMS(Cart)= 0.00381515 RMS(Int)= 0.00077460 Iteration 3 RMS(Cart)= 0.00001591 RMS(Int)= 0.00077451 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00077451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59086 -0.00993 0.00000 -0.00306 -0.00308 2.58778 R2 2.03136 -0.00151 0.00000 -0.00274 -0.00274 2.02862 R3 2.03335 -0.00113 0.00000 -0.00208 -0.00208 2.03127 R4 2.63953 -0.01986 0.00000 -0.02366 -0.02365 2.61587 R5 2.03369 -0.00290 0.00000 0.00161 0.00161 2.03530 R6 4.45120 0.00398 0.00000 -0.14472 -0.14464 4.30656 R7 2.02956 -0.00131 0.00000 -0.00302 -0.00302 2.02653 R8 2.03127 -0.00078 0.00000 -0.00185 -0.00185 2.02942 R9 2.63946 -0.01986 0.00000 -0.02367 -0.02366 2.61580 R10 2.02954 -0.00130 0.00000 -0.00301 -0.00301 2.02653 R11 2.03128 -0.00079 0.00000 -0.00187 -0.00187 2.02941 R12 2.59090 -0.01001 0.00000 -0.00303 -0.00303 2.58788 R13 2.03370 -0.00293 0.00000 0.00167 0.00167 2.03536 R14 2.03137 -0.00151 0.00000 -0.00273 -0.00273 2.02864 R15 2.03336 -0.00113 0.00000 -0.00210 -0.00210 2.03126 R16 4.52389 0.01302 0.00000 -0.15656 -0.15664 4.36725 A1 2.11393 -0.00086 0.00000 0.00134 0.00126 2.11519 A2 2.09078 -0.00059 0.00000 -0.00289 -0.00149 2.08929 A3 2.00078 0.00275 0.00000 0.01078 0.00918 2.00996 A4 2.12964 0.00498 0.00000 -0.02566 -0.02656 2.10307 A5 2.06512 -0.00243 0.00000 0.00792 0.00651 2.07163 A6 2.06424 -0.00420 0.00000 -0.00054 -0.00181 2.06243 A7 1.60452 0.01011 0.00000 0.06665 0.06816 1.67268 A8 2.11206 -0.00159 0.00000 -0.00235 -0.00241 2.10965 A9 2.08054 -0.00063 0.00000 -0.00242 -0.00130 2.07924 A10 1.70749 0.00234 0.00000 -0.02125 -0.02219 1.68530 A11 1.76421 -0.01249 0.00000 -0.06474 -0.06524 1.69896 A12 2.01652 0.00201 0.00000 0.01140 0.01014 2.02666 A13 1.60407 0.01007 0.00000 0.06674 0.06827 1.67234 A14 1.70743 0.00236 0.00000 -0.02133 -0.02229 1.68514 A15 1.76459 -0.01249 0.00000 -0.06474 -0.06524 1.69934 A16 2.11214 -0.00158 0.00000 -0.00250 -0.00254 2.10961 A17 2.08046 -0.00063 0.00000 -0.00227 -0.00118 2.07928 A18 2.01657 0.00200 0.00000 0.01140 0.01014 2.02671 A19 2.12943 0.00504 0.00000 -0.02565 -0.02662 2.10281 A20 2.06444 -0.00423 0.00000 -0.00060 -0.00184 2.06259 A21 2.06521 -0.00247 0.00000 0.00793 0.00654 2.07175 A22 2.11404 -0.00084 0.00000 0.00124 0.00117 2.11521 A23 2.09075 -0.00064 0.00000 -0.00292 -0.00150 2.08925 A24 2.00057 0.00278 0.00000 0.01096 0.00933 2.00990 A25 1.59175 0.00830 0.00000 0.06943 0.07043 1.66218 A26 1.74694 0.00095 0.00000 -0.02150 -0.02254 1.72440 A27 1.74743 -0.01301 0.00000 -0.07392 -0.07424 1.67319 A28 1.59002 0.00840 0.00000 0.07042 0.07146 1.66148 A29 1.74632 0.00094 0.00000 -0.02137 -0.02244 1.72389 A30 1.75018 -0.01309 0.00000 -0.07516 -0.07550 1.67468 D1 2.97558 0.01123 0.00000 0.10265 0.10223 3.07782 D2 -0.40474 0.00259 0.00000 0.01403 0.01382 -0.39092 D3 0.26933 0.00711 0.00000 0.07552 0.07550 0.34484 D4 -3.11099 -0.00153 0.00000 -0.01310 -0.01291 -3.12390 D5 1.52505 -0.01647 0.00000 -0.12230 -0.12172 1.40334 D6 -3.00700 -0.00771 0.00000 -0.10647 -0.10586 -3.11286 D7 -0.28727 -0.00779 0.00000 -0.08580 -0.08570 -0.37297 D8 -1.37792 -0.00807 0.00000 -0.03483 -0.03487 -1.41280 D9 0.37321 0.00069 0.00000 -0.01901 -0.01902 0.35419 D10 3.09294 0.00062 0.00000 0.00166 0.00114 3.09408 D11 -0.00011 0.00000 0.00000 0.00025 0.00022 0.00011 D12 2.12340 0.00052 0.00000 0.00721 0.00712 2.13053 D13 -2.09913 0.00007 0.00000 -0.00396 -0.00281 -2.10194 D14 -2.12363 -0.00053 0.00000 -0.00688 -0.00682 -2.13044 D15 -0.00011 0.00000 0.00000 0.00008 0.00008 -0.00003 D16 2.06054 -0.00045 0.00000 -0.01109 -0.00985 2.05069 D17 2.09904 -0.00008 0.00000 0.00425 0.00308 2.10212 D18 -2.06063 0.00045 0.00000 0.01121 0.00998 -2.05065 D19 0.00002 0.00000 0.00000 0.00004 0.00004 0.00006 D20 -1.52720 0.01653 0.00000 0.12338 0.12278 -1.40442 D21 1.37622 0.00810 0.00000 0.03556 0.03560 1.41181 D22 3.00519 0.00776 0.00000 0.10763 0.10701 3.11219 D23 -0.37458 -0.00067 0.00000 0.01981 0.01982 -0.35476 D24 0.28529 0.00783 0.00000 0.08696 0.08685 0.37214 D25 -3.09448 -0.00059 0.00000 -0.00086 -0.00033 -3.09481 D26 -2.97529 -0.01122 0.00000 -0.10282 -0.10238 -3.07768 D27 -0.26942 -0.00709 0.00000 -0.07553 -0.07552 -0.34494 D28 0.40458 -0.00256 0.00000 -0.01384 -0.01363 0.39095 D29 3.11045 0.00157 0.00000 0.01344 0.01324 3.12369 D30 -1.51766 0.01740 0.00000 0.12079 0.12040 -1.39726 D31 1.38520 0.00876 0.00000 0.03217 0.03199 1.41719 D32 -0.00043 0.00002 0.00000 0.00003 0.00006 -0.00037 D33 -2.12805 -0.00110 0.00000 -0.01396 -0.01383 -2.14188 D34 2.10384 -0.00046 0.00000 0.00293 0.00150 2.10533 D35 2.12754 0.00112 0.00000 0.01395 0.01387 2.14141 D36 -0.00008 0.00000 0.00000 -0.00003 -0.00003 -0.00011 D37 -2.05138 0.00064 0.00000 0.01685 0.01530 -2.03608 D38 -2.10475 0.00049 0.00000 -0.00268 -0.00123 -2.10598 D39 2.05082 -0.00063 0.00000 -0.01666 -0.01513 2.03569 D40 -0.00048 0.00001 0.00000 0.00023 0.00020 -0.00028 D41 1.51974 -0.01743 0.00000 -0.12168 -0.12128 1.39846 D42 -1.38357 -0.00877 0.00000 -0.03270 -0.03252 -1.41609 Item Value Threshold Converged? Maximum Force 0.019860 0.000450 NO RMS Force 0.007065 0.000300 NO Maximum Displacement 0.192577 0.001800 NO RMS Displacement 0.068525 0.001200 NO Predicted change in Energy=-1.640515D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.412377 -2.900959 0.000051 2 6 0 -1.205958 -1.786130 0.051330 3 6 0 -0.760530 -0.634953 0.677876 4 6 0 0.514982 0.097619 -1.062799 5 6 0 0.226764 -0.963129 -1.904118 6 6 0 0.881350 -2.157918 -1.764915 7 1 0 -0.768153 -3.817283 -0.431434 8 1 0 0.400802 -3.008387 0.694754 9 1 0 -2.026261 -1.702948 -0.641626 10 1 0 -1.386969 0.232900 0.744493 11 1 0 0.026973 -0.706500 1.404530 12 1 0 0.025572 1.044191 -1.183246 13 1 0 1.456328 0.114386 -0.546192 14 1 0 -0.702535 -0.942768 -2.448237 15 1 0 0.709230 -2.968933 -2.446866 16 1 0 1.818252 -2.193887 -1.239252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369395 0.000000 3 C 2.390699 1.384260 0.000000 4 C 3.313776 2.784139 2.278934 0.000000 5 C 2.790975 2.560039 2.783728 1.384223 0.000000 6 C 2.311048 2.791742 3.313973 2.390530 1.369445 7 H 1.073502 2.133147 3.370142 4.167915 3.362269 8 H 1.074902 2.118864 2.642379 3.570616 3.311722 9 H 2.109881 1.077034 2.117493 3.142824 2.686511 10 H 3.365277 2.142364 1.072395 2.627170 3.324118 11 H 2.642204 2.125294 1.073921 2.640544 3.324594 12 H 4.142004 3.324389 2.627024 1.072394 2.142305 13 H 3.589254 3.325171 2.640892 1.073916 2.125284 14 H 3.148463 2.685615 3.141767 2.117591 1.077069 15 H 2.692587 3.362729 4.167933 3.370032 2.133213 16 H 2.647929 3.313263 3.571522 2.642091 2.118878 6 7 8 9 10 6 C 0.000000 7 H 2.693051 0.000000 8 H 2.646544 1.813579 0.000000 9 H 3.150075 2.469297 3.062795 0.000000 10 H 4.142270 4.262595 3.701964 2.465264 0.000000 11 H 3.589144 3.698644 2.437666 3.065197 1.821360 12 H 3.365144 4.982886 4.482307 3.471332 2.523815 13 H 2.641827 4.518795 3.522186 3.929407 3.124780 14 H 2.110025 3.512070 3.919506 2.365157 3.470472 15 H 1.073512 2.639001 3.156970 3.513476 4.983027 16 H 1.074896 3.158714 2.532381 3.921537 4.483077 11 12 13 14 15 11 H 0.000000 12 H 3.124341 0.000000 13 H 2.553865 1.821384 0.000000 14 H 3.928336 2.465431 3.065296 0.000000 15 H 4.518554 4.262545 3.698321 2.469499 0.000000 16 H 3.522866 3.701620 2.437098 3.062892 1.813549 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 1.154789 -1.193514 -0.201362 2 6 0 1.280348 -0.005644 0.468297 3 6 0 1.139927 1.197139 -0.202354 4 6 0 -1.139006 1.198058 -0.201967 5 6 0 -1.279691 -0.004547 0.468871 6 6 0 -1.156259 -1.192410 -0.201296 7 1 0 1.318605 -2.131365 0.294628 8 1 0 1.264619 -1.216556 -1.270389 9 1 0 1.183625 -0.003968 1.540978 10 1 0 1.262916 2.130837 0.310592 11 1 0 1.277019 1.221077 -1.267220 12 1 0 -1.260899 2.131855 0.311058 13 1 0 -1.276846 1.222038 -1.266731 14 1 0 -1.181532 -0.003132 1.541457 15 1 0 -1.320396 -2.130243 0.294645 16 1 0 -1.267761 -1.215041 -1.270153 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5230061 3.6768870 2.3899564 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2576912608 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.587368000 A.U. after 13 cycles Convg = 0.4519D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002752382 -0.001934540 -0.006347665 2 6 0.000280539 -0.002806054 0.025209732 3 6 0.001028089 0.002486629 -0.016886698 4 6 -0.015010724 -0.006644511 0.004916904 5 6 0.022754081 0.010000350 -0.005359852 6 6 -0.005872753 -0.003647815 -0.002325223 7 1 0.001011893 0.001637069 -0.003270985 8 1 0.000151463 0.000855886 -0.000862589 9 1 -0.002905764 -0.002860372 0.006765197 10 1 -0.000309758 -0.000214363 0.000189947 11 1 0.000237170 0.000937146 -0.000281754 12 1 0.000121903 0.000038364 -0.000389442 13 1 -0.000483151 0.000521876 0.000700847 14 1 0.005759825 0.002103938 -0.005007229 15 1 -0.003002163 -0.000661203 0.002210659 16 1 -0.001008267 0.000187601 0.000738152 ------------------------------------------------------------------- Cartesian Forces: Max 0.025209732 RMS 0.006677214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011289692 RMS 0.004160767 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.17088 0.00622 0.01417 0.01670 0.02054 Eigenvalues --- 0.02636 0.03924 0.04900 0.05478 0.05896 Eigenvalues --- 0.06122 0.06247 0.06815 0.07218 0.07289 Eigenvalues --- 0.07819 0.07843 0.07860 0.07915 0.08843 Eigenvalues --- 0.09074 0.09242 0.14040 0.15114 0.15160 Eigenvalues --- 0.16459 0.18085 0.33168 0.36028 0.36029 Eigenvalues --- 0.36029 0.36029 0.36056 0.36060 0.36060 Eigenvalues --- 0.36066 0.36367 0.37893 0.39281 0.40711 Eigenvalues --- 0.41259 0.514061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R9 R1 1 0.60768 -0.53436 -0.19839 -0.19834 0.18074 R12 D1 D26 D28 D2 1 0.18057 -0.12868 0.12866 0.12728 -0.12679 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06540 0.18074 -0.00249 -0.17088 2 R2 0.00411 0.00117 -0.00002 0.00622 3 R3 0.00341 -0.00121 -0.01980 0.01417 4 R4 -0.06636 -0.19839 -0.00001 0.01670 5 R5 0.00000 -0.00682 0.00005 0.02054 6 R6 0.57426 0.60768 0.00888 0.02636 7 R7 -0.00426 -0.00063 -0.00001 0.03924 8 R8 -0.00353 0.00027 0.00003 0.04900 9 R9 -0.06627 -0.19834 0.00017 0.05478 10 R10 -0.00426 -0.00064 0.00007 0.05896 11 R11 -0.00353 0.00027 -0.00831 0.06122 12 R12 0.06562 0.18057 0.00009 0.06247 13 R13 0.00000 -0.00663 -0.00207 0.06815 14 R14 0.00411 0.00115 0.00208 0.07218 15 R15 0.00341 -0.00128 -0.00003 0.07289 16 R16 -0.57258 -0.53436 -0.00002 0.07819 17 A1 -0.03132 -0.01884 -0.00001 0.07843 18 A2 -0.01674 -0.02762 0.00047 0.07860 19 A3 -0.01572 -0.00171 -0.00002 0.07915 20 A4 -0.00044 0.01069 0.00141 0.08843 21 A5 -0.01264 -0.00105 0.00003 0.09074 22 A6 0.01254 -0.00861 0.00043 0.09242 23 A7 -0.10744 -0.10501 -0.00010 0.14040 24 A8 0.02931 0.02452 0.00007 0.15114 25 A9 0.01863 0.02306 0.00095 0.15160 26 A10 -0.04227 -0.00060 -0.00901 0.16459 27 A11 -0.01278 -0.01937 0.00001 0.18085 28 A12 0.01619 0.00193 0.01371 0.33168 29 A13 -0.10728 -0.10529 -0.00043 0.36028 30 A14 -0.04246 -0.00036 -0.00030 0.36029 31 A15 -0.01278 -0.01944 -0.00006 0.36029 32 A16 0.02938 0.02416 -0.00026 0.36029 33 A17 0.01852 0.02349 -0.00013 0.36056 34 A18 0.01621 0.00189 -0.00002 0.36060 35 A19 -0.00052 0.01042 -0.00002 0.36060 36 A20 0.01257 -0.00860 -0.00050 0.36066 37 A21 -0.01256 -0.00094 0.00000 0.36367 38 A22 -0.03155 -0.01866 -0.00638 0.37893 39 A23 -0.01650 -0.02795 -0.00003 0.39281 40 A24 -0.01578 -0.00156 -0.01133 0.40711 41 A25 0.10843 0.10034 0.00020 0.41259 42 A26 0.03995 0.00709 -0.02294 0.51406 43 A27 0.01126 0.01206 0.000001000.00000 44 A28 0.10991 0.10207 0.000001000.00000 45 A29 0.04011 0.00688 0.000001000.00000 46 A30 0.00959 0.01035 0.000001000.00000 47 D1 -0.17010 -0.12868 0.000001000.00000 48 D2 -0.16964 -0.12679 0.000001000.00000 49 D3 0.01443 0.00844 0.000001000.00000 50 D4 0.01489 0.01033 0.000001000.00000 51 D5 -0.06155 -0.05616 0.000001000.00000 52 D6 -0.17283 -0.11755 0.000001000.00000 53 D7 0.01270 0.02335 0.000001000.00000 54 D8 -0.05741 -0.05940 0.000001000.00000 55 D9 -0.16869 -0.12079 0.000001000.00000 56 D10 0.01684 0.02011 0.000001000.00000 57 D11 -0.00013 0.00041 0.000001000.00000 58 D12 0.00043 0.00412 0.000001000.00000 59 D13 0.00584 0.00216 0.000001000.00000 60 D14 -0.00056 -0.00362 0.000001000.00000 61 D15 0.00001 0.00008 0.000001000.00000 62 D16 0.00541 -0.00188 0.000001000.00000 63 D17 -0.00600 -0.00167 0.000001000.00000 64 D18 -0.00544 0.00203 0.000001000.00000 65 D19 -0.00003 0.00007 0.000001000.00000 66 D20 0.06356 0.05738 0.000001000.00000 67 D21 0.05951 0.06013 0.000001000.00000 68 D22 0.17494 0.11873 0.000001000.00000 69 D23 0.17089 0.12148 0.000001000.00000 70 D24 -0.01063 -0.02230 0.000001000.00000 71 D25 -0.01468 -0.01955 0.000001000.00000 72 D26 0.17004 0.12866 0.000001000.00000 73 D27 -0.01453 -0.00834 0.000001000.00000 74 D28 0.16950 0.12728 0.000001000.00000 75 D29 -0.01508 -0.00972 0.000001000.00000 76 D30 -0.06001 -0.06003 0.000001000.00000 77 D31 -0.05955 -0.05814 0.000001000.00000 78 D32 0.00008 0.00035 0.000001000.00000 79 D33 -0.00220 -0.00648 0.000001000.00000 80 D34 0.00411 -0.00853 0.000001000.00000 81 D35 0.00239 0.00673 0.000001000.00000 82 D36 0.00010 -0.00009 0.000001000.00000 83 D37 0.00641 -0.00215 0.000001000.00000 84 D38 -0.00358 0.00905 0.000001000.00000 85 D39 -0.00586 0.00222 0.000001000.00000 86 D40 0.00045 0.00017 0.000001000.00000 87 D41 0.05889 0.05912 0.000001000.00000 88 D42 0.05834 0.05774 0.000001000.00000 RFO step: Lambda0=3.614407172D-05 Lambda=-1.75453751D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.661 Iteration 1 RMS(Cart)= 0.06278003 RMS(Int)= 0.00204056 Iteration 2 RMS(Cart)= 0.00305577 RMS(Int)= 0.00049466 Iteration 3 RMS(Cart)= 0.00000762 RMS(Int)= 0.00049464 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58778 -0.00051 0.00000 0.01562 0.01559 2.60337 R2 2.02862 -0.00042 0.00000 -0.00068 -0.00068 2.02795 R3 2.03127 -0.00053 0.00000 -0.00123 -0.00123 2.03004 R4 2.61587 -0.00465 0.00000 -0.00067 -0.00065 2.61522 R5 2.03530 -0.00236 0.00000 0.00000 0.00000 2.03530 R6 4.30656 0.00055 0.00000 -0.15463 -0.15446 4.15210 R7 2.02653 0.00002 0.00000 0.00041 0.00041 2.02695 R8 2.02942 -0.00008 0.00000 0.00003 0.00003 2.02945 R9 2.61580 -0.00463 0.00000 -0.00060 -0.00057 2.61523 R10 2.02653 0.00002 0.00000 0.00042 0.00042 2.02695 R11 2.02941 -0.00008 0.00000 0.00003 0.00003 2.02943 R12 2.58788 -0.00057 0.00000 0.01559 0.01557 2.60344 R13 2.03536 -0.00240 0.00000 -0.00003 -0.00003 2.03534 R14 2.02864 -0.00042 0.00000 -0.00069 -0.00069 2.02795 R15 2.03126 -0.00052 0.00000 -0.00123 -0.00123 2.03003 R16 4.36725 0.00533 0.00000 -0.18995 -0.19011 4.17714 A1 2.11519 -0.00059 0.00000 0.00027 -0.00011 2.11508 A2 2.08929 -0.00029 0.00000 -0.00570 -0.00456 2.08473 A3 2.00996 0.00121 0.00000 0.00359 0.00297 2.01294 A4 2.10307 0.00720 0.00000 0.00544 0.00479 2.10786 A5 2.07163 -0.00421 0.00000 -0.01124 -0.01139 2.06024 A6 2.06243 -0.00405 0.00000 -0.00750 -0.00773 2.05469 A7 1.67268 0.00586 0.00000 0.05611 0.05513 1.72782 A8 2.10965 -0.00100 0.00000 -0.00003 -0.00076 2.10889 A9 2.07924 0.00011 0.00000 0.00093 0.00192 2.08116 A10 1.68530 0.00328 0.00000 0.00840 0.00848 1.69378 A11 1.69896 -0.00779 0.00000 -0.05701 -0.05679 1.64217 A12 2.02666 0.00025 0.00000 -0.00481 -0.00505 2.02160 A13 1.67234 0.00586 0.00000 0.05636 0.05538 1.72772 A14 1.68514 0.00328 0.00000 0.00838 0.00845 1.69359 A15 1.69934 -0.00779 0.00000 -0.05717 -0.05694 1.64240 A16 2.10961 -0.00099 0.00000 0.00000 -0.00072 2.10889 A17 2.07928 0.00010 0.00000 0.00090 0.00188 2.08116 A18 2.02671 0.00024 0.00000 -0.00483 -0.00508 2.02163 A19 2.10281 0.00724 0.00000 0.00545 0.00475 2.10756 A20 2.06259 -0.00407 0.00000 -0.00758 -0.00779 2.05480 A21 2.07175 -0.00423 0.00000 -0.01120 -0.01132 2.06042 A22 2.11521 -0.00058 0.00000 0.00027 -0.00012 2.11508 A23 2.08925 -0.00030 0.00000 -0.00568 -0.00452 2.08473 A24 2.00990 0.00122 0.00000 0.00365 0.00302 2.01293 A25 1.66218 0.00481 0.00000 0.06271 0.06143 1.72361 A26 1.72440 0.00182 0.00000 -0.00366 -0.00336 1.72104 A27 1.67319 -0.00785 0.00000 -0.05821 -0.05790 1.61529 A28 1.66148 0.00485 0.00000 0.06341 0.06214 1.72363 A29 1.72389 0.00182 0.00000 -0.00346 -0.00318 1.72071 A30 1.67468 -0.00790 0.00000 -0.05935 -0.05905 1.61563 D1 3.07782 0.00613 0.00000 0.06942 0.06973 -3.13564 D2 -0.39092 0.00168 0.00000 0.02219 0.02230 -0.36862 D3 0.34484 0.00491 0.00000 0.07383 0.07383 0.41867 D4 -3.12390 0.00046 0.00000 0.02660 0.02641 -3.09749 D5 1.40334 -0.01074 0.00000 -0.10950 -0.10976 1.29357 D6 -3.11286 -0.00338 0.00000 -0.06421 -0.06448 3.10585 D7 -0.37297 -0.00515 0.00000 -0.07638 -0.07649 -0.44946 D8 -1.41280 -0.00627 0.00000 -0.06182 -0.06181 -1.47460 D9 0.35419 0.00109 0.00000 -0.01652 -0.01652 0.33767 D10 3.09408 -0.00068 0.00000 -0.02869 -0.02853 3.06555 D11 0.00011 -0.00001 0.00000 0.00004 0.00002 0.00013 D12 2.13053 0.00078 0.00000 0.01288 0.01361 2.14414 D13 -2.10194 0.00017 0.00000 -0.00161 -0.00065 -2.10260 D14 -2.13044 -0.00079 0.00000 -0.01276 -0.01352 -2.14397 D15 -0.00003 0.00000 0.00000 0.00008 0.00008 0.00005 D16 2.05069 -0.00060 0.00000 -0.01441 -0.01419 2.03650 D17 2.10212 -0.00018 0.00000 0.00167 0.00070 2.10281 D18 -2.05065 0.00061 0.00000 0.01451 0.01429 -2.03636 D19 0.00006 0.00000 0.00000 0.00002 0.00003 0.00009 D20 -1.40442 0.01077 0.00000 0.11036 0.11061 -1.29381 D21 1.41181 0.00629 0.00000 0.06259 0.06257 1.47438 D22 3.11219 0.00340 0.00000 0.06494 0.06520 -3.10579 D23 -0.35476 -0.00108 0.00000 0.01717 0.01716 -0.33760 D24 0.37214 0.00516 0.00000 0.07719 0.07730 0.44943 D25 -3.09481 0.00068 0.00000 0.02942 0.02926 -3.06556 D26 -3.07768 -0.00613 0.00000 -0.06950 -0.06980 3.13570 D27 -0.34494 -0.00489 0.00000 -0.07368 -0.07369 -0.41863 D28 0.39095 -0.00167 0.00000 -0.02216 -0.02227 0.36868 D29 3.12369 -0.00043 0.00000 -0.02634 -0.02616 3.09753 D30 -1.39726 0.01126 0.00000 0.10556 0.10606 -1.29120 D31 1.41719 0.00681 0.00000 0.05833 0.05864 1.47583 D32 -0.00037 0.00002 0.00000 0.00007 0.00010 -0.00027 D33 -2.14188 -0.00094 0.00000 -0.01482 -0.01529 -2.15717 D34 2.10533 -0.00077 0.00000 -0.00456 -0.00564 2.09969 D35 2.14141 0.00095 0.00000 0.01482 0.01532 2.15672 D36 -0.00011 0.00000 0.00000 -0.00007 -0.00007 -0.00018 D37 -2.03608 0.00017 0.00000 0.01019 0.00958 -2.02650 D38 -2.10598 0.00079 0.00000 0.00473 0.00582 -2.10016 D39 2.03569 -0.00017 0.00000 -0.01016 -0.00957 2.02612 D40 -0.00028 0.00000 0.00000 0.00010 0.00008 -0.00020 D41 1.39846 -0.01129 0.00000 -0.10631 -0.10682 1.29165 D42 -1.41609 -0.00683 0.00000 -0.05898 -0.05929 -1.47538 Item Value Threshold Converged? Maximum Force 0.011290 0.000450 NO RMS Force 0.004161 0.000300 NO Maximum Displacement 0.187172 0.001800 NO RMS Displacement 0.062620 0.001200 NO Predicted change in Energy=-9.485934D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387245 -2.890905 -0.043020 2 6 0 -1.212464 -1.795579 0.088051 3 6 0 -0.743429 -0.618193 0.643924 4 6 0 0.486131 0.088228 -1.034414 5 6 0 0.259087 -0.949978 -1.920874 6 6 0 0.849823 -2.180069 -1.731345 7 1 0 -0.742455 -3.805371 -0.478005 8 1 0 0.465545 -2.989910 0.602708 9 1 0 -2.083776 -1.739705 -0.542579 10 1 0 -1.375441 0.245387 0.716658 11 1 0 0.080142 -0.654599 1.332220 12 1 0 0.001291 1.036400 -1.162516 13 1 0 1.395554 0.101059 -0.463354 14 1 0 -0.625894 -0.901965 -2.532878 15 1 0 0.674348 -2.991477 -2.411393 16 1 0 1.756254 -2.248024 -1.158834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377645 0.000000 3 C 2.400829 1.383917 0.000000 4 C 3.258969 2.773785 2.197195 0.000000 5 C 2.776918 2.629883 2.773682 1.383920 0.000000 6 C 2.210445 2.776880 3.258806 2.400657 1.377684 7 H 1.073142 2.140232 3.378880 4.120573 3.352346 8 H 1.074252 2.122973 2.662397 3.486478 3.251525 9 H 2.110222 1.077033 2.112370 3.191812 2.830613 10 H 3.374903 2.141786 1.072614 2.560547 3.325231 11 H 2.666608 2.126175 1.073939 2.513479 3.271375 12 H 4.102189 3.325240 2.560373 1.072618 2.141791 13 H 3.508119 3.271550 2.513690 1.073930 2.126171 14 H 3.195658 2.830526 3.191616 2.112457 1.077054 15 H 2.597361 3.352231 4.120380 3.378769 2.140272 16 H 2.500584 3.251571 3.486359 2.662098 2.123002 6 7 8 9 10 6 C 0.000000 7 H 2.597656 0.000000 8 H 2.500264 1.814436 0.000000 9 H 3.195792 2.463795 3.061655 0.000000 10 H 4.102116 4.270425 3.724160 2.455200 0.000000 11 H 3.507834 3.725713 2.476772 3.061840 1.818685 12 H 3.374796 4.946156 4.420715 3.526838 2.460160 13 H 2.666302 4.453256 3.399338 3.937058 3.015241 14 H 2.110390 3.558912 3.922073 2.605479 3.526715 15 H 1.073145 2.531351 3.021325 3.559023 4.946072 16 H 1.074246 3.021986 2.306373 3.922242 4.420643 11 12 13 14 15 11 H 0.000000 12 H 3.014863 0.000000 13 H 2.350620 1.818698 0.000000 14 H 3.936833 2.455303 3.061901 0.000000 15 H 4.452944 4.270421 3.725422 2.464031 0.000000 16 H 3.399073 3.723889 2.476284 3.061781 1.814428 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 1.105736 -1.199314 -0.193917 2 6 0 1.314990 -0.001281 0.453259 3 6 0 1.098036 1.201502 -0.195950 4 6 0 -1.099159 1.200543 -0.195883 5 6 0 -1.314893 -0.002367 0.453502 6 6 0 -1.104709 -1.200107 -0.193996 7 1 0 1.266681 -2.135810 0.304787 8 1 0 1.153568 -1.235549 -1.266491 9 1 0 1.302937 0.001310 1.530221 10 1 0 1.229229 2.134434 0.316814 11 1 0 1.174575 1.241134 -1.266424 12 1 0 -1.230930 2.133411 0.316859 13 1 0 -1.176044 1.240012 -1.266329 14 1 0 -1.302541 0.000220 1.530482 15 1 0 -1.264670 -2.136859 0.304550 16 1 0 -1.152804 -1.236164 -1.266559 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5104177 3.7921228 2.4219586 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2600936307 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.596311631 A.U. after 13 cycles Convg = 0.2857D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002089417 0.003164180 -0.005700499 2 6 0.002673518 -0.003127947 0.016618431 3 6 0.000425871 -0.000252118 -0.012178385 4 6 -0.010214029 -0.006309477 0.002253484 5 6 0.016381924 0.004690686 -0.001992320 6 6 -0.006847404 0.000455993 0.000653867 7 1 -0.000774414 0.000855496 -0.000538187 8 1 -0.001388642 -0.000544916 0.001463360 9 1 -0.002053612 -0.002230905 0.005153382 10 1 -0.001242082 -0.001043403 0.001456335 11 1 -0.000902354 0.000104398 0.001063454 12 1 0.001165817 0.000337344 -0.001820298 13 1 0.000532846 0.000927094 -0.000889097 14 1 0.004459410 0.001491300 -0.003697842 15 1 -0.001049477 0.000695990 -0.000158485 16 1 0.000922045 0.000786284 -0.001687200 ------------------------------------------------------------------- Cartesian Forces: Max 0.016618431 RMS 0.004735702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007114573 RMS 0.002790806 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.17082 0.00617 0.01573 0.01737 0.02080 Eigenvalues --- 0.02651 0.04036 0.05132 0.05287 0.05950 Eigenvalues --- 0.06284 0.06550 0.06807 0.06950 0.06985 Eigenvalues --- 0.07984 0.08014 0.08053 0.08103 0.08707 Eigenvalues --- 0.09211 0.09529 0.14820 0.14918 0.14935 Eigenvalues --- 0.16605 0.18577 0.32978 0.36028 0.36029 Eigenvalues --- 0.36029 0.36029 0.36056 0.36060 0.36060 Eigenvalues --- 0.36066 0.36367 0.37898 0.39225 0.40622 Eigenvalues --- 0.41301 0.514651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R9 R1 1 0.61513 -0.53486 -0.19802 -0.19797 0.17964 R12 D1 D26 D28 D2 1 0.17949 -0.12766 0.12766 0.12604 -0.12555 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06538 0.17964 -0.00142 -0.17082 2 R2 0.00416 0.00116 0.00000 0.00617 3 R3 0.00345 -0.00120 -0.00003 0.01573 4 R4 -0.06579 -0.19802 -0.01205 0.01737 5 R5 0.00000 -0.00686 0.00005 0.02080 6 R6 0.57680 0.61513 -0.00575 0.02651 7 R7 -0.00421 -0.00064 -0.00001 0.04036 8 R8 -0.00349 0.00027 0.00002 0.05132 9 R9 -0.06573 -0.19797 0.00056 0.05287 10 R10 -0.00421 -0.00065 0.00001 0.05950 11 R11 -0.00349 0.00027 0.00000 0.06284 12 R12 0.06564 0.17949 -0.00055 0.06550 13 R13 0.00000 -0.00667 -0.00242 0.06807 14 R14 0.00415 0.00114 0.00001 0.06950 15 R15 0.00345 -0.00127 0.00128 0.06985 16 R16 -0.57452 -0.53486 0.00000 0.07984 17 A1 -0.03481 -0.02024 0.00024 0.08014 18 A2 -0.01553 -0.02649 0.00000 0.08053 19 A3 -0.01445 -0.00174 0.00031 0.08103 20 A4 -0.00003 0.00938 0.00002 0.08707 21 A5 -0.01176 0.00008 0.00075 0.09211 22 A6 0.01153 -0.00815 0.00067 0.09529 23 A7 -0.10765 -0.10290 -0.00010 0.14820 24 A8 0.03330 0.02670 -0.00005 0.14918 25 A9 0.01734 0.02184 0.00054 0.14935 26 A10 -0.04309 -0.00308 -0.00877 0.16605 27 A11 -0.01096 -0.01804 0.00004 0.18577 28 A12 0.01507 0.00195 0.00725 0.32978 29 A13 -0.10753 -0.10321 -0.00009 0.36028 30 A14 -0.04332 -0.00286 -0.00010 0.36029 31 A15 -0.01090 -0.01807 -0.00002 0.36029 32 A16 0.03345 0.02640 -0.00009 0.36029 33 A17 0.01718 0.02222 -0.00012 0.36056 34 A18 0.01508 0.00191 -0.00001 0.36060 35 A19 -0.00016 0.00910 -0.00001 0.36060 36 A20 0.01156 -0.00815 -0.00025 0.36066 37 A21 -0.01163 0.00019 0.00000 0.36367 38 A22 -0.03513 -0.02013 -0.00257 0.37898 39 A23 -0.01519 -0.02673 0.00002 0.39225 40 A24 -0.01449 -0.00160 -0.00416 0.40622 41 A25 0.10709 0.09647 0.00004 0.41301 42 A26 0.04165 0.00989 -0.01850 0.51465 43 A27 0.01151 0.01269 0.000001000.00000 44 A28 0.10860 0.09825 0.000001000.00000 45 A29 0.04179 0.00966 0.000001000.00000 46 A30 0.00981 0.01097 0.000001000.00000 47 D1 -0.17028 -0.12766 0.000001000.00000 48 D2 -0.16863 -0.12555 0.000001000.00000 49 D3 0.01398 0.00822 0.000001000.00000 50 D4 0.01562 0.01032 0.000001000.00000 51 D5 -0.05815 -0.05199 0.000001000.00000 52 D6 -0.17013 -0.11468 0.000001000.00000 53 D7 0.01439 0.02487 0.000001000.00000 54 D8 -0.05496 -0.05578 0.000001000.00000 55 D9 -0.16694 -0.11848 0.000001000.00000 56 D10 0.01757 0.02108 0.000001000.00000 57 D11 -0.00018 0.00037 0.000001000.00000 58 D12 -0.00369 0.00143 0.000001000.00000 59 D13 0.00359 -0.00019 0.000001000.00000 60 D14 0.00350 -0.00098 0.000001000.00000 61 D15 -0.00001 0.00007 0.000001000.00000 62 D16 0.00727 -0.00154 0.000001000.00000 63 D17 -0.00380 0.00062 0.000001000.00000 64 D18 -0.00731 0.00167 0.000001000.00000 65 D19 -0.00003 0.00006 0.000001000.00000 66 D20 0.06007 0.05310 0.000001000.00000 67 D21 0.05699 0.05643 0.000001000.00000 68 D22 0.17218 0.11582 0.000001000.00000 69 D23 0.16911 0.11915 0.000001000.00000 70 D24 -0.01238 -0.02388 0.000001000.00000 71 D25 -0.01545 -0.02056 0.000001000.00000 72 D26 0.17022 0.12766 0.000001000.00000 73 D27 -0.01410 -0.00815 0.000001000.00000 74 D28 0.16847 0.12604 0.000001000.00000 75 D29 -0.01584 -0.00976 0.000001000.00000 76 D30 -0.05923 -0.05751 0.000001000.00000 77 D31 -0.05758 -0.05540 0.000001000.00000 78 D32 0.00015 0.00041 0.000001000.00000 79 D33 -0.00565 -0.00905 0.000001000.00000 80 D34 0.00207 -0.01071 0.000001000.00000 81 D35 0.00587 0.00935 0.000001000.00000 82 D36 0.00007 -0.00011 0.000001000.00000 83 D37 0.00779 -0.00176 0.000001000.00000 84 D38 -0.00151 0.01122 0.000001000.00000 85 D39 -0.00731 0.00176 0.000001000.00000 86 D40 0.00041 0.00010 0.000001000.00000 87 D41 0.05809 0.05656 0.000001000.00000 88 D42 0.05635 0.05495 0.000001000.00000 RFO step: Lambda0=1.183827003D-05 Lambda=-8.09049785D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05964627 RMS(Int)= 0.00280086 Iteration 2 RMS(Cart)= 0.00398885 RMS(Int)= 0.00067971 Iteration 3 RMS(Cart)= 0.00001347 RMS(Int)= 0.00067964 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60337 -0.00396 0.00000 0.00299 0.00295 2.60632 R2 2.02795 -0.00025 0.00000 -0.00103 -0.00103 2.02691 R3 2.03004 -0.00017 0.00000 -0.00060 -0.00060 2.02944 R4 2.61522 -0.00490 0.00000 -0.01031 -0.01028 2.60495 R5 2.03530 -0.00147 0.00000 0.00362 0.00362 2.03892 R6 4.15210 0.00370 0.00000 -0.13593 -0.13577 4.01632 R7 2.02695 -0.00001 0.00000 0.00019 0.00019 2.02714 R8 2.02945 -0.00001 0.00000 0.00030 0.00030 2.02975 R9 2.61523 -0.00489 0.00000 -0.01027 -0.01023 2.60500 R10 2.02695 -0.00001 0.00000 0.00018 0.00018 2.02713 R11 2.02943 -0.00001 0.00000 0.00031 0.00031 2.02974 R12 2.60344 -0.00399 0.00000 0.00299 0.00296 2.60641 R13 2.03534 -0.00150 0.00000 0.00365 0.00365 2.03899 R14 2.02795 -0.00025 0.00000 -0.00103 -0.00103 2.02692 R15 2.03003 -0.00017 0.00000 -0.00060 -0.00060 2.02943 R16 4.17714 0.00589 0.00000 -0.18099 -0.18114 3.99599 A1 2.11508 -0.00114 0.00000 -0.01483 -0.01680 2.09827 A2 2.08473 -0.00031 0.00000 -0.01060 -0.01087 2.07386 A3 2.01294 0.00063 0.00000 -0.00206 -0.00254 2.01040 A4 2.10786 0.00240 0.00000 -0.02136 -0.02187 2.08600 A5 2.06024 -0.00165 0.00000 0.00046 0.00015 2.06039 A6 2.05469 -0.00149 0.00000 0.00503 0.00464 2.05934 A7 1.72782 0.00353 0.00000 0.06426 0.06393 1.79174 A8 2.10889 -0.00128 0.00000 -0.01115 -0.01369 2.09520 A9 2.08116 -0.00004 0.00000 -0.00379 -0.00357 2.07760 A10 1.69378 0.00331 0.00000 0.03520 0.03511 1.72890 A11 1.64217 -0.00400 0.00000 -0.03812 -0.03777 1.60440 A12 2.02160 0.00012 0.00000 -0.01082 -0.01084 2.01076 A13 1.72772 0.00354 0.00000 0.06460 0.06427 1.79199 A14 1.69359 0.00331 0.00000 0.03527 0.03518 1.72877 A15 1.64240 -0.00401 0.00000 -0.03843 -0.03807 1.60433 A16 2.10889 -0.00127 0.00000 -0.01115 -0.01370 2.09519 A17 2.08116 -0.00006 0.00000 -0.00380 -0.00359 2.07758 A18 2.02163 0.00011 0.00000 -0.01085 -0.01087 2.01076 A19 2.10756 0.00243 0.00000 -0.02140 -0.02195 2.08561 A20 2.05480 -0.00150 0.00000 0.00500 0.00464 2.05944 A21 2.06042 -0.00167 0.00000 0.00054 0.00026 2.06068 A22 2.11508 -0.00113 0.00000 -0.01476 -0.01675 2.09833 A23 2.08473 -0.00032 0.00000 -0.01064 -0.01089 2.07383 A24 2.01293 0.00064 0.00000 -0.00204 -0.00251 2.01042 A25 1.72361 0.00306 0.00000 0.07238 0.07187 1.79548 A26 1.72104 0.00231 0.00000 0.01679 0.01713 1.73817 A27 1.61529 -0.00350 0.00000 -0.02322 -0.02268 1.59261 A28 1.72363 0.00306 0.00000 0.07289 0.07239 1.79601 A29 1.72071 0.00233 0.00000 0.01712 0.01745 1.73816 A30 1.61563 -0.00352 0.00000 -0.02424 -0.02370 1.59193 D1 -3.13564 0.00260 0.00000 0.05454 0.05504 -3.08061 D2 -0.36862 0.00005 0.00000 0.00849 0.00901 -0.35960 D3 0.41867 0.00473 0.00000 0.13179 0.13146 0.55013 D4 -3.09749 0.00218 0.00000 0.08574 0.08544 -3.01205 D5 1.29357 -0.00685 0.00000 -0.12327 -0.12311 1.17046 D6 3.10585 -0.00096 0.00000 -0.04230 -0.04272 3.06313 D7 -0.44946 -0.00425 0.00000 -0.11580 -0.11571 -0.56517 D8 -1.47460 -0.00427 0.00000 -0.07644 -0.07618 -1.55079 D9 0.33767 0.00163 0.00000 0.00453 0.00421 0.34188 D10 3.06555 -0.00167 0.00000 -0.06896 -0.06878 2.99677 D11 0.00013 -0.00001 0.00000 0.00005 0.00002 0.00015 D12 2.14414 0.00044 0.00000 0.01396 0.01575 2.15989 D13 -2.10260 0.00032 0.00000 0.00124 0.00221 -2.10039 D14 -2.14397 -0.00045 0.00000 -0.01379 -0.01560 -2.15957 D15 0.00005 0.00000 0.00000 0.00012 0.00013 0.00017 D16 2.03650 -0.00011 0.00000 -0.01260 -0.01342 2.02308 D17 2.10281 -0.00034 0.00000 -0.00114 -0.00213 2.10068 D18 -2.03636 0.00011 0.00000 0.01277 0.01360 -2.02276 D19 0.00009 0.00000 0.00000 0.00005 0.00006 0.00015 D20 -1.29381 0.00686 0.00000 0.12389 0.12371 -1.17010 D21 1.47438 0.00427 0.00000 0.07715 0.07690 1.55128 D22 -3.10579 0.00095 0.00000 0.04262 0.04302 -3.06276 D23 -0.33760 -0.00164 0.00000 -0.00412 -0.00379 -0.34139 D24 0.44943 0.00425 0.00000 0.11625 0.11616 0.56559 D25 -3.06556 0.00166 0.00000 0.06952 0.06934 -2.99622 D26 3.13570 -0.00260 0.00000 -0.05458 -0.05507 3.08063 D27 -0.41863 -0.00473 0.00000 -0.13170 -0.13136 -0.54999 D28 0.36868 -0.00005 0.00000 -0.00860 -0.00913 0.35955 D29 3.09753 -0.00217 0.00000 -0.08572 -0.08542 3.01211 D30 -1.29120 0.00710 0.00000 0.11867 0.11866 -1.17254 D31 1.47583 0.00454 0.00000 0.07262 0.07263 1.54846 D32 -0.00027 0.00001 0.00000 0.00020 0.00023 -0.00004 D33 -2.15717 -0.00033 0.00000 -0.00985 -0.01103 -2.16820 D34 2.09969 -0.00060 0.00000 -0.00528 -0.00587 2.09382 D35 2.15672 0.00035 0.00000 0.00996 0.01116 2.16788 D36 -0.00018 0.00000 0.00000 -0.00009 -0.00010 -0.00028 D37 -2.02650 -0.00027 0.00000 0.00448 0.00505 -2.02145 D38 -2.10016 0.00061 0.00000 0.00552 0.00614 -2.09402 D39 2.02612 0.00027 0.00000 -0.00453 -0.00512 2.02100 D40 -0.00020 0.00000 0.00000 0.00004 0.00003 -0.00017 D41 1.29165 -0.00711 0.00000 -0.11948 -0.11946 1.17219 D42 -1.47538 -0.00456 0.00000 -0.07350 -0.07351 -1.54889 Item Value Threshold Converged? Maximum Force 0.007115 0.000450 NO RMS Force 0.002791 0.000300 NO Maximum Displacement 0.243299 0.001800 NO RMS Displacement 0.059425 0.001200 NO Predicted change in Energy=-5.063145D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.366574 -2.867390 -0.080650 2 6 0 -1.226581 -1.811224 0.136406 3 6 0 -0.728528 -0.615838 0.608849 4 6 0 0.460664 0.067485 -1.014724 5 6 0 0.300721 -0.933399 -1.949031 6 6 0 0.816460 -2.187325 -1.696020 7 1 0 -0.732450 -3.784039 -0.500593 8 1 0 0.501253 -2.965307 0.544349 9 1 0 -2.154466 -1.791111 -0.413830 10 1 0 -1.376640 0.232664 0.712340 11 1 0 0.117546 -0.628621 1.270425 12 1 0 0.001582 1.024637 -1.169045 13 1 0 1.347113 0.077737 -0.408275 14 1 0 -0.523457 -0.853534 -2.640812 15 1 0 0.650757 -2.989191 -2.388854 16 1 0 1.710071 -2.270244 -1.106186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379207 0.000000 3 C 2.382415 1.378480 0.000000 4 C 3.189092 2.775148 2.125347 0.000000 5 C 2.770641 2.729886 2.775419 1.378506 0.000000 6 C 2.114588 2.770064 3.188884 2.382210 1.379251 7 H 1.072596 2.131181 3.356840 4.064737 3.360292 8 H 1.073934 2.117483 2.652645 3.410305 3.222701 9 H 2.113277 1.078951 2.111975 3.264102 3.020009 10 H 3.355503 2.128778 1.072714 2.526999 3.355017 11 H 2.659297 2.119251 1.074098 2.413338 3.239033 12 H 4.058080 3.354802 2.526881 1.072713 2.128795 13 H 3.423132 3.238634 2.413270 1.074093 2.119260 14 H 3.261082 3.020678 3.264789 2.112092 1.078985 15 H 2.525393 3.359903 4.064659 3.356729 2.131255 16 H 2.391812 3.221593 3.409570 2.652236 2.117501 6 7 8 9 10 6 C 0.000000 7 H 2.525403 0.000000 8 H 2.392460 1.812250 0.000000 9 H 3.259969 2.449779 3.057725 0.000000 10 H 4.057861 4.245008 3.712374 2.443142 0.000000 11 H 3.423132 3.716942 2.476796 3.057799 1.812694 12 H 3.355359 4.910091 4.370931 3.625925 2.462991 13 H 2.659020 4.387074 3.298952 3.969090 2.949340 14 H 2.113530 3.634841 3.956622 2.915251 3.626483 15 H 1.072597 2.471958 2.937108 3.633922 4.909999 16 H 1.073928 2.936703 2.160698 3.955195 4.370283 11 12 13 14 15 11 H 0.000000 12 H 2.949190 0.000000 13 H 2.197455 1.812689 0.000000 14 H 3.969791 2.443213 3.057862 0.000000 15 H 4.387132 4.245018 3.716673 2.450161 0.000000 16 H 3.298384 3.712025 2.476254 3.057906 1.812255 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 1.058219 1.190738 0.186591 2 6 0 1.364762 -0.000656 -0.436965 3 6 0 1.061899 -1.191674 0.187498 4 6 0 -1.063447 -1.190194 0.187728 5 6 0 -1.365123 0.001109 -0.436826 6 6 0 -1.056368 1.192005 0.186689 7 1 0 1.237446 2.123075 -0.312497 8 1 0 1.081715 1.234686 1.259369 9 1 0 1.457026 -0.001656 -1.511964 10 1 0 1.230089 -2.121921 -0.319522 11 1 0 1.098071 -1.242055 1.259804 12 1 0 -1.232902 -2.120312 -0.319104 13 1 0 -1.099383 -1.240369 1.260047 14 1 0 -1.458224 0.000073 -1.511786 15 1 0 -1.234511 2.124700 -0.312119 16 1 0 -1.078983 1.235801 1.259485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898543 3.8428645 2.4497731 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5146350127 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.601064421 A.U. after 14 cycles Convg = 0.1345D-08 -V/T = 2.0013 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 -0.000638091 -0.003716589 -0.004181547 2 6 0.002506143 0.000420060 0.002868160 3 6 -0.003478339 0.004140509 -0.001161594 4 6 -0.003806620 0.003992829 -0.000766451 5 6 0.003245970 0.000812410 0.001924460 6 6 -0.002471636 -0.004789319 -0.001693971 7 1 -0.000608006 -0.001162471 0.000858257 8 1 -0.001893783 -0.001517932 0.002242165 9 1 0.000465432 -0.001293417 0.004105397 10 1 -0.000760201 0.000217228 0.001688827 11 1 -0.001273331 -0.000328169 0.001300382 12 1 0.001093298 0.001284588 -0.000831313 13 1 0.000746973 0.000831740 -0.001458340 14 1 0.004167875 0.000800546 -0.000895000 15 1 0.000928608 -0.000281785 -0.001234624 16 1 0.001775707 0.000589771 -0.002764810 ------------------------------------------------------------------- Cartesian Forces: Max 0.004789319 RMS 0.002204027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006958332 RMS 0.002016679 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17095 0.00604 0.01452 0.01541 0.02111 Eigenvalues --- 0.02810 0.04230 0.04970 0.05276 0.06221 Eigenvalues --- 0.06232 0.06408 0.06599 0.06754 0.07085 Eigenvalues --- 0.07970 0.08214 0.08263 0.08339 0.08615 Eigenvalues --- 0.09757 0.09945 0.14637 0.14649 0.15813 Eigenvalues --- 0.16877 0.18989 0.32755 0.36028 0.36029 Eigenvalues --- 0.36029 0.36029 0.36056 0.36060 0.36060 Eigenvalues --- 0.36070 0.36367 0.37864 0.39307 0.40718 Eigenvalues --- 0.41336 0.511981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R9 R1 1 0.61714 -0.54104 -0.19691 -0.19686 0.17911 R12 D26 D1 D28 D2 1 0.17898 0.12392 -0.12391 0.12320 -0.12272 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06510 0.17911 0.00086 -0.17095 2 R2 0.00420 0.00122 0.00000 0.00604 3 R3 0.00348 -0.00121 -0.00001 0.01452 4 R4 -0.06515 -0.19691 -0.00461 0.01541 5 R5 -0.00001 -0.00695 0.00001 0.02111 6 R6 0.57961 0.61714 -0.00109 0.02810 7 R7 -0.00417 -0.00057 0.00000 0.04230 8 R8 -0.00346 0.00026 -0.00065 0.04970 9 R9 -0.06512 -0.19686 0.00000 0.05276 10 R10 -0.00417 -0.00058 -0.00013 0.06221 11 R11 -0.00346 0.00026 -0.00007 0.06232 12 R12 0.06542 0.17898 0.00001 0.06408 13 R13 0.00000 -0.00677 0.00001 0.06599 14 R14 0.00419 0.00120 0.00030 0.06754 15 R15 0.00348 -0.00128 -0.00318 0.07085 16 R16 -0.57472 -0.54104 0.00000 0.07970 17 A1 -0.04227 -0.02469 -0.00032 0.08214 18 A2 -0.01920 -0.02913 -0.00001 0.08263 19 A3 -0.01666 -0.00447 -0.00232 0.08339 20 A4 0.00026 0.00838 0.00003 0.08615 21 A5 -0.01069 0.00072 -0.00001 0.09757 22 A6 0.01059 -0.00789 0.00129 0.09945 23 A7 -0.10874 -0.09947 0.00027 0.14637 24 A8 0.04146 0.03186 -0.00001 0.14649 25 A9 0.01943 0.02325 0.00006 0.15813 26 A10 -0.04394 -0.00522 0.00231 0.16877 27 A11 -0.01016 -0.01861 0.00000 0.18989 28 A12 0.01681 0.00369 0.00956 0.32755 29 A13 -0.10866 -0.09979 -0.00018 0.36028 30 A14 -0.04421 -0.00503 0.00006 0.36029 31 A15 -0.01004 -0.01861 -0.00003 0.36029 32 A16 0.04172 0.03164 0.00007 0.36029 33 A17 0.01920 0.02358 -0.00006 0.36056 34 A18 0.01682 0.00366 0.00005 0.36060 35 A19 0.00005 0.00807 0.00000 0.36060 36 A20 0.01063 -0.00788 0.00135 0.36070 37 A21 -0.01048 0.00084 0.00000 0.36367 38 A22 -0.04270 -0.02465 -0.00084 0.37864 39 A23 -0.01878 -0.02930 0.00003 0.39307 40 A24 -0.01666 -0.00432 -0.01428 0.40718 41 A25 0.10631 0.09464 0.00026 0.41336 42 A26 0.04368 0.01288 -0.00367 0.51198 43 A27 0.01307 0.01331 0.000001000.00000 44 A28 0.10786 0.09646 0.000001000.00000 45 A29 0.04379 0.01264 0.000001000.00000 46 A30 0.01136 0.01158 0.000001000.00000 47 D1 -0.16952 -0.12391 0.000001000.00000 48 D2 -0.16660 -0.12272 0.000001000.00000 49 D3 0.01226 0.00963 0.000001000.00000 50 D4 0.01518 0.01081 0.000001000.00000 51 D5 -0.05552 -0.05187 0.000001000.00000 52 D6 -0.16632 -0.11272 0.000001000.00000 53 D7 0.01559 0.02250 0.000001000.00000 54 D8 -0.05338 -0.05510 0.000001000.00000 55 D9 -0.16418 -0.11595 0.000001000.00000 56 D10 0.01773 0.01927 0.000001000.00000 57 D11 -0.00023 0.00033 0.000001000.00000 58 D12 -0.00896 -0.00149 0.000001000.00000 59 D13 0.00117 -0.00193 0.000001000.00000 60 D14 0.00869 0.00187 0.000001000.00000 61 D15 -0.00004 0.00005 0.000001000.00000 62 D16 0.01009 -0.00039 0.000001000.00000 63 D17 -0.00143 0.00231 0.000001000.00000 64 D18 -0.01016 0.00049 0.000001000.00000 65 D19 -0.00003 0.00005 0.000001000.00000 66 D20 0.05732 0.05290 0.000001000.00000 67 D21 0.05533 0.05569 0.000001000.00000 68 D22 0.16829 0.11382 0.000001000.00000 69 D23 0.16629 0.11661 0.000001000.00000 70 D24 -0.01367 -0.02155 0.000001000.00000 71 D25 -0.01566 -0.01876 0.000001000.00000 72 D26 0.16943 0.12392 0.000001000.00000 73 D27 -0.01241 -0.00958 0.000001000.00000 74 D28 0.16640 0.12320 0.000001000.00000 75 D29 -0.01544 -0.01030 0.000001000.00000 76 D30 -0.06006 -0.05295 0.000001000.00000 77 D31 -0.05714 -0.05176 0.000001000.00000 78 D32 0.00023 0.00049 0.000001000.00000 79 D33 -0.00937 -0.01240 0.000001000.00000 80 D34 0.00076 -0.01162 0.000001000.00000 81 D35 0.00961 0.01273 0.000001000.00000 82 D36 0.00002 -0.00016 0.000001000.00000 83 D37 0.01015 0.00063 0.000001000.00000 84 D38 -0.00016 0.01218 0.000001000.00000 85 D39 -0.00975 -0.00072 0.000001000.00000 86 D40 0.00038 0.00007 0.000001000.00000 87 D41 0.05892 0.05194 0.000001000.00000 88 D42 0.05589 0.05122 0.000001000.00000 RFO step: Lambda0=4.301154509D-06 Lambda=-2.30741594D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02521993 RMS(Int)= 0.00057391 Iteration 2 RMS(Cart)= 0.00056848 RMS(Int)= 0.00027430 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00027430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60632 0.00424 0.00000 0.01654 0.01653 2.62286 R2 2.02691 0.00086 0.00000 0.00305 0.00305 2.02997 R3 2.02944 -0.00009 0.00000 -0.00018 -0.00018 2.02927 R4 2.60495 0.00326 0.00000 0.01264 0.01264 2.61759 R5 2.03892 -0.00252 0.00000 -0.00264 -0.00264 2.03628 R6 4.01632 0.00514 0.00000 -0.05292 -0.05289 3.96343 R7 2.02714 0.00079 0.00000 0.00298 0.00298 2.03012 R8 2.02975 -0.00020 0.00000 -0.00046 -0.00046 2.02929 R9 2.60500 0.00326 0.00000 0.01264 0.01264 2.61764 R10 2.02713 0.00080 0.00000 0.00299 0.00299 2.03012 R11 2.02974 -0.00020 0.00000 -0.00047 -0.00047 2.02928 R12 2.60641 0.00421 0.00000 0.01648 0.01648 2.62288 R13 2.03899 -0.00255 0.00000 -0.00268 -0.00268 2.03630 R14 2.02692 0.00086 0.00000 0.00305 0.00305 2.02996 R15 2.02943 -0.00009 0.00000 -0.00017 -0.00017 2.02926 R16 3.99599 0.00497 0.00000 -0.05751 -0.05754 3.93845 A1 2.09827 -0.00015 0.00000 -0.00642 -0.00692 2.09136 A2 2.07386 -0.00052 0.00000 -0.01011 -0.01078 2.06309 A3 2.01040 -0.00042 0.00000 -0.01313 -0.01401 1.99639 A4 2.08600 0.00693 0.00000 0.02279 0.02249 2.10849 A5 2.06039 -0.00326 0.00000 -0.00852 -0.00846 2.05192 A6 2.05934 -0.00333 0.00000 -0.00833 -0.00827 2.05106 A7 1.79174 -0.00069 0.00000 0.01291 0.01245 1.80419 A8 2.09520 -0.00002 0.00000 -0.00134 -0.00184 2.09336 A9 2.07760 -0.00039 0.00000 -0.00895 -0.00920 2.06839 A10 1.72890 0.00228 0.00000 0.02619 0.02635 1.75524 A11 1.60440 0.00010 0.00000 0.00896 0.00913 1.61353 A12 2.01076 -0.00038 0.00000 -0.01274 -0.01319 1.99757 A13 1.79199 -0.00069 0.00000 0.01296 0.01250 1.80449 A14 1.72877 0.00228 0.00000 0.02629 0.02645 1.75521 A15 1.60433 0.00010 0.00000 0.00883 0.00899 1.61333 A16 2.09519 0.00000 0.00000 -0.00127 -0.00178 2.09341 A17 2.07758 -0.00041 0.00000 -0.00901 -0.00926 2.06832 A18 2.01076 -0.00038 0.00000 -0.01276 -0.01322 1.99754 A19 2.08561 0.00696 0.00000 0.02299 0.02268 2.10829 A20 2.05944 -0.00333 0.00000 -0.00839 -0.00833 2.05111 A21 2.06068 -0.00328 0.00000 -0.00859 -0.00853 2.05215 A22 2.09833 -0.00014 0.00000 -0.00638 -0.00687 2.09146 A23 2.07383 -0.00053 0.00000 -0.01017 -0.01084 2.06300 A24 2.01042 -0.00043 0.00000 -0.01318 -0.01407 1.99635 A25 1.79548 -0.00073 0.00000 0.01356 0.01310 1.80858 A26 1.73817 0.00218 0.00000 0.01898 0.01928 1.75745 A27 1.59261 0.00091 0.00000 0.03036 0.03054 1.62315 A28 1.79601 -0.00077 0.00000 0.01341 0.01294 1.80895 A29 1.73816 0.00219 0.00000 0.01914 0.01944 1.75760 A30 1.59193 0.00095 0.00000 0.03052 0.03070 1.62262 D1 -3.08061 -0.00013 0.00000 0.00663 0.00698 -3.07363 D2 -0.35960 -0.00009 0.00000 0.01979 0.02002 -0.33958 D3 0.55013 0.00248 0.00000 0.07756 0.07735 0.62749 D4 -3.01205 0.00251 0.00000 0.09072 0.09040 -2.92165 D5 1.17046 -0.00195 0.00000 -0.03705 -0.03724 1.13323 D6 3.06313 0.00039 0.00000 0.00350 0.00325 3.06638 D7 -0.56517 -0.00152 0.00000 -0.05258 -0.05248 -0.61764 D8 -1.55079 -0.00200 0.00000 -0.05015 -0.05022 -1.60101 D9 0.34188 0.00034 0.00000 -0.00961 -0.00974 0.33214 D10 2.99677 -0.00158 0.00000 -0.06568 -0.06547 2.93130 D11 0.00015 -0.00002 0.00000 -0.00009 -0.00009 0.00006 D12 2.15989 0.00061 0.00000 0.01287 0.01303 2.17292 D13 -2.10039 0.00050 0.00000 0.00459 0.00471 -2.09567 D14 -2.15957 -0.00062 0.00000 -0.01292 -0.01308 -2.17265 D15 0.00017 0.00000 0.00000 0.00004 0.00004 0.00022 D16 2.02308 -0.00011 0.00000 -0.00825 -0.00827 2.01481 D17 2.10068 -0.00052 0.00000 -0.00468 -0.00481 2.09587 D18 -2.02276 0.00011 0.00000 0.00828 0.00831 -2.01445 D19 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00014 D20 -1.17010 0.00193 0.00000 0.03708 0.03727 -1.13283 D21 1.55128 0.00199 0.00000 0.05036 0.05043 1.60171 D22 -3.06276 -0.00041 0.00000 -0.00365 -0.00340 -3.06617 D23 -0.34139 -0.00035 0.00000 0.00962 0.00975 -0.33164 D24 0.56559 0.00151 0.00000 0.05246 0.05236 0.61796 D25 -2.99622 0.00156 0.00000 0.06573 0.06552 -2.93070 D26 3.08063 0.00013 0.00000 -0.00671 -0.00706 3.07357 D27 -0.54999 -0.00248 0.00000 -0.07782 -0.07761 -0.62760 D28 0.35955 0.00009 0.00000 -0.02004 -0.02028 0.33928 D29 3.01211 -0.00253 0.00000 -0.09116 -0.09083 2.92128 D30 -1.17254 0.00199 0.00000 0.03676 0.03696 -1.13558 D31 1.54846 0.00203 0.00000 0.04992 0.05001 1.59847 D32 -0.00004 0.00001 0.00000 0.00015 0.00015 0.00011 D33 -2.16820 -0.00042 0.00000 -0.00525 -0.00516 -2.17336 D34 2.09382 -0.00041 0.00000 0.00013 0.00016 2.09397 D35 2.16788 0.00043 0.00000 0.00547 0.00538 2.17326 D36 -0.00028 0.00000 0.00000 0.00007 0.00007 -0.00021 D37 -2.02145 0.00002 0.00000 0.00546 0.00539 -2.01606 D38 -2.09402 0.00041 0.00000 0.00011 0.00009 -2.09393 D39 2.02100 -0.00002 0.00000 -0.00528 -0.00522 2.01578 D40 -0.00017 0.00000 0.00000 0.00010 0.00010 -0.00007 D41 1.17219 -0.00198 0.00000 -0.03696 -0.03716 1.13503 D42 -1.54889 -0.00203 0.00000 -0.05029 -0.05038 -1.59927 Item Value Threshold Converged? Maximum Force 0.006958 0.000450 NO RMS Force 0.002017 0.000300 NO Maximum Displacement 0.105207 0.001800 NO RMS Displacement 0.025178 0.001200 NO Predicted change in Energy=-1.233487D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357533 -2.875764 -0.097498 2 6 0 -1.215368 -1.812986 0.149575 3 6 0 -0.727348 -0.597151 0.599327 4 6 0 0.446159 0.077148 -1.002892 5 6 0 0.316826 -0.932464 -1.942425 6 6 0 0.808427 -2.205615 -1.689688 7 1 0 -0.744565 -3.791119 -0.505250 8 1 0 0.492967 -3.001681 0.545877 9 1 0 -2.165800 -1.810861 -0.358157 10 1 0 -1.393931 0.236649 0.719929 11 1 0 0.109660 -0.598018 1.272064 12 1 0 0.000180 1.037732 -1.183148 13 1 0 1.334417 0.105567 -0.400118 14 1 0 -0.472827 -0.837823 -2.669500 15 1 0 0.644712 -2.992805 -2.402046 16 1 0 1.721496 -2.295510 -1.131701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387956 0.000000 3 C 2.411307 1.385170 0.000000 4 C 3.191449 2.767934 2.097357 0.000000 5 C 2.763137 2.738503 2.768256 1.385196 0.000000 6 C 2.084138 2.762750 3.191450 2.411210 1.387969 7 H 1.074211 2.136225 3.379618 4.077862 3.371042 8 H 1.073842 2.118598 2.696997 3.446747 3.241038 9 H 2.114661 1.077552 2.111637 3.286730 3.073258 10 H 3.380743 2.134993 1.074291 2.525765 3.373670 11 H 2.698535 2.119393 1.073852 2.396770 3.238474 12 H 4.077014 3.373470 2.525739 1.074296 2.135051 13 H 3.441309 3.237964 2.396576 1.073846 2.119366 14 H 3.283548 3.074002 3.287543 2.111703 1.077565 15 H 2.515778 3.370851 4.077984 3.379596 2.136296 16 H 2.393456 3.240319 3.446407 2.696773 2.118553 6 7 8 9 10 6 C 0.000000 7 H 2.515651 0.000000 8 H 2.393948 1.805426 0.000000 9 H 3.282504 2.441919 3.050307 0.000000 10 H 4.076922 4.259771 3.751995 2.439333 0.000000 11 H 3.441601 3.752923 2.540053 3.050627 1.806186 12 H 3.380701 4.932746 4.421450 3.672405 2.491382 13 H 2.698373 4.417848 3.355285 3.990736 2.952214 14 H 2.114828 3.671481 3.994206 3.025767 3.673031 15 H 1.074209 2.482989 2.951839 3.670620 4.932765 16 H 1.073837 2.951396 2.195957 3.993034 4.421114 11 12 13 14 15 11 H 0.000000 12 H 2.952242 0.000000 13 H 2.188893 1.806171 0.000000 14 H 3.991582 2.439402 3.050608 0.000000 15 H 4.418186 4.259854 3.752775 2.442206 0.000000 16 H 3.355232 3.751810 2.539728 3.050366 1.805398 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 1.042279 1.205883 0.181225 2 6 0 1.369098 -0.000559 -0.422189 3 6 0 1.048623 -1.205416 0.181391 4 6 0 -1.048734 -1.205136 0.181582 5 6 0 -1.369405 -0.000291 -0.421978 6 6 0 -1.041859 1.206064 0.181247 7 1 0 1.241702 2.129834 -0.329144 8 1 0 1.098486 1.269608 1.251699 9 1 0 1.512233 -0.001304 -1.490192 10 1 0 1.245482 -2.129936 -0.329108 11 1 0 1.094589 -1.270441 1.252287 12 1 0 -1.245900 -2.129723 -0.328687 13 1 0 -1.094304 -1.269999 1.252499 14 1 0 -1.513534 -0.001172 -1.489861 15 1 0 -1.241287 2.130129 -0.328909 16 1 0 -1.097471 1.269727 1.251751 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5269253 3.8808610 2.4331817 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0287179027 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602165594 A.U. after 11 cycles Convg = 0.8831D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002977310 0.001883305 0.000738156 2 6 0.001524398 0.000729776 0.003532155 3 6 -0.004606263 -0.004879566 0.001454513 4 6 0.001286450 -0.001485807 -0.006585544 5 6 0.003311769 0.001776682 0.001090201 6 6 -0.001125249 0.002920222 -0.001732595 7 1 -0.000959468 0.000252104 0.000561910 8 1 0.000587320 -0.000308649 0.000461165 9 1 0.000541420 -0.000335656 0.001121648 10 1 -0.000633200 -0.000780120 0.000023856 11 1 0.000486826 -0.000017916 0.000306328 12 1 0.000071556 -0.000380791 -0.000936909 13 1 0.000450231 -0.000038828 0.000364662 14 1 0.001279018 0.000069165 0.000131416 15 1 0.000025379 0.000823317 -0.000793465 16 1 0.000737123 -0.000227238 0.000262502 ------------------------------------------------------------------- Cartesian Forces: Max 0.006585544 RMS 0.001829877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006608879 RMS 0.001319860 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17101 0.00609 0.01420 0.01477 0.02091 Eigenvalues --- 0.02788 0.04231 0.04852 0.05363 0.06140 Eigenvalues --- 0.06201 0.06490 0.06705 0.06819 0.07081 Eigenvalues --- 0.07926 0.08190 0.08253 0.08298 0.08621 Eigenvalues --- 0.09926 0.10071 0.14768 0.14783 0.15992 Eigenvalues --- 0.17415 0.19225 0.32554 0.36029 0.36029 Eigenvalues --- 0.36029 0.36038 0.36056 0.36060 0.36060 Eigenvalues --- 0.36077 0.36367 0.37891 0.39238 0.40675 Eigenvalues --- 0.41427 0.514261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R9 R1 1 0.60748 -0.55612 -0.19558 -0.19555 0.18029 R12 D1 D26 D23 D9 1 0.18016 -0.11997 0.11994 0.11738 -0.11672 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06467 0.18029 0.00282 -0.17101 2 R2 0.00419 0.00153 0.00000 0.00609 3 R3 0.00348 -0.00111 0.00000 0.01420 4 R4 -0.06479 -0.19558 0.00103 0.01477 5 R5 0.00000 -0.00697 0.00000 0.02091 6 R6 0.58116 0.60748 0.00025 0.02788 7 R7 -0.00417 -0.00026 -0.00001 0.04231 8 R8 -0.00346 0.00031 -0.00045 0.04852 9 R9 -0.06479 -0.19555 -0.00001 0.05363 10 R10 -0.00418 -0.00027 0.00140 0.06140 11 R11 -0.00346 0.00031 -0.00011 0.06201 12 R12 0.06499 0.18016 0.00001 0.06490 13 R13 0.00000 -0.00678 0.00001 0.06705 14 R14 0.00419 0.00151 0.00015 0.06819 15 R15 0.00348 -0.00117 -0.00061 0.07081 16 R16 -0.57664 -0.55612 0.00001 0.07926 17 A1 -0.04631 -0.02911 0.00018 0.08190 18 A2 -0.02355 -0.03413 0.00000 0.08253 19 A3 -0.01993 -0.00969 -0.00025 0.08298 20 A4 0.00014 0.00986 0.00000 0.08621 21 A5 -0.01002 0.00098 0.00032 0.09926 22 A6 0.00995 -0.00862 0.00060 0.10071 23 A7 -0.10828 -0.09581 -0.00003 0.14768 24 A8 0.04571 0.03406 0.00001 0.14783 25 A9 0.02195 0.02360 -0.00005 0.15992 26 A10 -0.04543 -0.00194 -0.00528 0.17415 27 A11 -0.00988 -0.01662 0.00003 0.19225 28 A12 0.01908 0.00291 0.00168 0.32554 29 A13 -0.10822 -0.09615 -0.00004 0.36029 30 A14 -0.04570 -0.00172 0.00002 0.36029 31 A15 -0.00974 -0.01663 -0.00003 0.36029 32 A16 0.04601 0.03388 0.00124 0.36038 33 A17 0.02169 0.02390 0.00021 0.36056 34 A18 0.01908 0.00288 -0.00002 0.36060 35 A19 -0.00011 0.00954 0.00002 0.36060 36 A20 0.01001 -0.00861 -0.00065 0.36077 37 A21 -0.00979 0.00113 0.00000 0.36367 38 A22 -0.04678 -0.02911 -0.00146 0.37891 39 A23 -0.02314 -0.03432 0.00002 0.39238 40 A24 -0.01991 -0.00953 -0.00008 0.40675 41 A25 0.10631 0.09704 -0.00003 0.41427 42 A26 0.04571 0.01771 -0.01031 0.51426 43 A27 0.01232 0.01811 0.000001000.00000 44 A28 0.10785 0.09884 0.000001000.00000 45 A29 0.04584 0.01750 0.000001000.00000 46 A30 0.01061 0.01639 0.000001000.00000 47 D1 -0.16729 -0.11997 0.000001000.00000 48 D2 -0.16486 -0.11602 0.000001000.00000 49 D3 0.01224 0.02395 0.000001000.00000 50 D4 0.01466 0.02790 0.000001000.00000 51 D5 -0.05331 -0.05664 0.000001000.00000 52 D6 -0.16482 -0.11062 0.000001000.00000 53 D7 0.01542 0.01210 0.000001000.00000 54 D8 -0.05124 -0.06275 0.000001000.00000 55 D9 -0.16275 -0.11672 0.000001000.00000 56 D10 0.01749 0.00600 0.000001000.00000 57 D11 -0.00025 0.00030 0.000001000.00000 58 D12 -0.01092 -0.00066 0.000001000.00000 59 D13 0.00025 -0.00171 0.000001000.00000 60 D14 0.01062 0.00100 0.000001000.00000 61 D15 -0.00005 0.00004 0.000001000.00000 62 D16 0.01112 -0.00101 0.000001000.00000 63 D17 -0.00053 0.00205 0.000001000.00000 64 D18 -0.01120 0.00109 0.000001000.00000 65 D19 -0.00004 0.00004 0.000001000.00000 66 D20 0.05509 0.05766 0.000001000.00000 67 D21 0.05317 0.06335 0.000001000.00000 68 D22 0.16677 0.11169 0.000001000.00000 69 D23 0.16485 0.11738 0.000001000.00000 70 D24 -0.01351 -0.01119 0.000001000.00000 71 D25 -0.01543 -0.00550 0.000001000.00000 72 D26 0.16719 0.11994 0.000001000.00000 73 D27 -0.01240 -0.02396 0.000001000.00000 74 D28 0.16465 0.11643 0.000001000.00000 75 D29 -0.01494 -0.02746 0.000001000.00000 76 D30 -0.05723 -0.04318 0.000001000.00000 77 D31 -0.05480 -0.03923 0.000001000.00000 78 D32 0.00023 0.00052 0.000001000.00000 79 D33 -0.01041 -0.01400 0.000001000.00000 80 D34 0.00081 -0.01062 0.000001000.00000 81 D35 0.01064 0.01435 0.000001000.00000 82 D36 0.00000 -0.00017 0.000001000.00000 83 D37 0.01122 0.00321 0.000001000.00000 84 D38 -0.00019 0.01125 0.000001000.00000 85 D39 -0.01084 -0.00327 0.000001000.00000 86 D40 0.00039 0.00011 0.000001000.00000 87 D41 0.05607 0.04210 0.000001000.00000 88 D42 0.05353 0.03859 0.000001000.00000 RFO step: Lambda0=4.654256319D-05 Lambda=-5.05111567D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01155291 RMS(Int)= 0.00006695 Iteration 2 RMS(Cart)= 0.00008442 RMS(Int)= 0.00002810 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62286 -0.00280 0.00000 -0.00726 -0.00726 2.61559 R2 2.02997 -0.00008 0.00000 -0.00007 -0.00007 2.02990 R3 2.02927 0.00078 0.00000 0.00268 0.00268 2.03194 R4 2.61759 -0.00454 0.00000 -0.00382 -0.00382 2.61377 R5 2.03628 -0.00101 0.00000 0.00031 0.00031 2.03659 R6 3.96343 0.00661 0.00000 0.00054 0.00054 3.96397 R7 2.03012 -0.00021 0.00000 -0.00046 -0.00046 2.02965 R8 2.02929 0.00057 0.00000 0.00192 0.00192 2.03121 R9 2.61764 -0.00455 0.00000 -0.00386 -0.00386 2.61378 R10 2.03012 -0.00021 0.00000 -0.00048 -0.00048 2.02965 R11 2.02928 0.00058 0.00000 0.00194 0.00194 2.03121 R12 2.62288 -0.00280 0.00000 -0.00724 -0.00724 2.61564 R13 2.03630 -0.00102 0.00000 0.00031 0.00031 2.03662 R14 2.02996 -0.00008 0.00000 -0.00007 -0.00007 2.02989 R15 2.02926 0.00078 0.00000 0.00269 0.00269 2.03195 R16 3.93845 0.00414 0.00000 0.02052 0.02052 3.95897 A1 2.09136 -0.00098 0.00000 -0.00994 -0.00997 2.08139 A2 2.06309 0.00026 0.00000 0.00379 0.00373 2.06682 A3 1.99639 0.00024 0.00000 -0.00130 -0.00132 1.99507 A4 2.10849 -0.00003 0.00000 -0.01007 -0.01006 2.09842 A5 2.05192 -0.00018 0.00000 0.00337 0.00337 2.05529 A6 2.05106 0.00001 0.00000 0.00540 0.00539 2.05645 A7 1.80419 0.00059 0.00000 0.01101 0.01104 1.81523 A8 2.09336 -0.00079 0.00000 -0.00842 -0.00852 2.08484 A9 2.06839 0.00018 0.00000 -0.00059 -0.00065 2.06774 A10 1.75524 0.00104 0.00000 0.00767 0.00769 1.76294 A11 1.61353 -0.00104 0.00000 0.00033 0.00034 1.61387 A12 1.99757 0.00031 0.00000 -0.00087 -0.00092 1.99665 A13 1.80449 0.00057 0.00000 0.01091 0.01094 1.81543 A14 1.75521 0.00104 0.00000 0.00772 0.00775 1.76296 A15 1.61333 -0.00103 0.00000 0.00034 0.00035 1.61367 A16 2.09341 -0.00079 0.00000 -0.00847 -0.00857 2.08484 A17 2.06832 0.00017 0.00000 -0.00052 -0.00058 2.06773 A18 1.99754 0.00031 0.00000 -0.00087 -0.00092 1.99663 A19 2.10829 -0.00002 0.00000 -0.01003 -0.01002 2.09828 A20 2.05111 0.00002 0.00000 0.00543 0.00542 2.05654 A21 2.05215 -0.00020 0.00000 0.00330 0.00330 2.05545 A22 2.09146 -0.00098 0.00000 -0.01006 -0.01009 2.08137 A23 2.06300 0.00026 0.00000 0.00388 0.00382 2.06682 A24 1.99635 0.00023 0.00000 -0.00128 -0.00131 1.99504 A25 1.80858 0.00092 0.00000 0.00743 0.00745 1.81603 A26 1.75745 0.00098 0.00000 0.00312 0.00315 1.76060 A27 1.62315 -0.00101 0.00000 0.00387 0.00383 1.62698 A28 1.80895 0.00090 0.00000 0.00728 0.00730 1.81625 A29 1.75760 0.00098 0.00000 0.00310 0.00312 1.76072 A30 1.62262 -0.00098 0.00000 0.00411 0.00407 1.62669 D1 -3.07363 0.00003 0.00000 0.00999 0.01001 -3.06362 D2 -0.33958 -0.00053 0.00000 0.00782 0.00784 -0.33174 D3 0.62749 0.00088 0.00000 0.02471 0.02471 0.65220 D4 -2.92165 0.00032 0.00000 0.02254 0.02255 -2.89910 D5 1.13323 -0.00161 0.00000 -0.01255 -0.01251 1.12072 D6 3.06638 -0.00027 0.00000 0.00081 0.00078 3.06716 D7 -0.61764 -0.00078 0.00000 -0.01929 -0.01927 -0.63692 D8 -1.60101 -0.00100 0.00000 -0.00992 -0.00988 -1.61089 D9 0.33214 0.00033 0.00000 0.00344 0.00341 0.33554 D10 2.93130 -0.00018 0.00000 -0.01666 -0.01665 2.91465 D11 0.00006 -0.00001 0.00000 0.00004 0.00004 0.00010 D12 2.17292 -0.00021 0.00000 -0.00180 -0.00176 2.17116 D13 -2.09567 0.00001 0.00000 -0.00156 -0.00155 -2.09722 D14 -2.17265 0.00021 0.00000 0.00181 0.00177 -2.17088 D15 0.00022 0.00000 0.00000 -0.00003 -0.00003 0.00019 D16 2.01481 0.00023 0.00000 0.00021 0.00018 2.01499 D17 2.09587 -0.00002 0.00000 0.00158 0.00157 2.09744 D18 -2.01445 -0.00023 0.00000 -0.00025 -0.00022 -2.01467 D19 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00013 D20 -1.13283 0.00159 0.00000 0.01232 0.01229 -1.12054 D21 1.60171 0.00099 0.00000 0.00971 0.00967 1.61138 D22 -3.06617 0.00026 0.00000 -0.00101 -0.00098 -3.06715 D23 -0.33164 -0.00034 0.00000 -0.00363 -0.00359 -0.33523 D24 0.61796 0.00077 0.00000 0.01904 0.01903 0.63698 D25 -2.93070 0.00017 0.00000 0.01643 0.01641 -2.91428 D26 3.07357 -0.00003 0.00000 -0.01000 -0.01001 3.06356 D27 -0.62760 -0.00088 0.00000 -0.02474 -0.02475 -0.65235 D28 0.33928 0.00053 0.00000 -0.00786 -0.00788 0.33140 D29 2.92128 -0.00033 0.00000 -0.02260 -0.02261 2.89867 D30 -1.13558 0.00144 0.00000 0.01438 0.01435 -1.12123 D31 1.59847 0.00088 0.00000 0.01220 0.01218 1.61065 D32 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D33 -2.17336 0.00030 0.00000 0.00688 0.00687 -2.16649 D34 2.09397 0.00015 0.00000 0.00678 0.00679 2.10076 D35 2.17326 -0.00030 0.00000 -0.00671 -0.00670 2.16656 D36 -0.00021 0.00000 0.00000 0.00018 0.00018 -0.00003 D37 -2.01606 -0.00015 0.00000 0.00008 0.00010 -2.01596 D38 -2.09393 -0.00015 0.00000 -0.00667 -0.00668 -2.10061 D39 2.01578 0.00016 0.00000 0.00022 0.00021 2.01599 D40 -0.00007 0.00000 0.00000 0.00012 0.00012 0.00005 D41 1.13503 -0.00142 0.00000 -0.01418 -0.01416 1.12087 D42 -1.59927 -0.00087 0.00000 -0.01204 -0.01203 -1.61130 Item Value Threshold Converged? Maximum Force 0.006609 0.000450 NO RMS Force 0.001320 0.000300 NO Maximum Displacement 0.045512 0.001800 NO RMS Displacement 0.011557 0.001200 NO Predicted change in Energy=-2.308415D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361090 -2.871074 -0.091047 2 6 0 -1.222738 -1.817644 0.161172 3 6 0 -0.727562 -0.602037 0.597296 4 6 0 0.446173 0.072347 -1.005094 5 6 0 0.325662 -0.927831 -1.952848 6 6 0 0.811015 -2.197463 -1.691493 7 1 0 -0.753640 -3.784519 -0.497707 8 1 0 0.488523 -3.003121 0.554633 9 1 0 -2.179913 -1.822462 -0.334073 10 1 0 -1.398629 0.227057 0.723173 11 1 0 0.109747 -0.601854 1.271280 12 1 0 0.004781 1.033407 -1.192463 13 1 0 1.335196 0.102093 -0.401687 14 1 0 -0.453427 -0.830228 -2.691087 15 1 0 0.645336 -2.980534 -2.407872 16 1 0 1.728038 -2.290838 -1.137833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384112 0.000000 3 C 2.399301 1.383150 0.000000 4 C 3.186045 2.778041 2.097642 0.000000 5 C 2.777432 2.767380 2.778247 1.383154 0.000000 6 C 2.094997 2.777190 3.186088 2.399227 1.384138 7 H 1.074174 2.126681 3.365695 4.070922 3.382750 8 H 1.075259 2.118627 2.691819 3.448630 3.258959 9 H 2.113472 1.077717 2.113340 3.307098 3.114274 10 H 3.367173 2.127813 1.074045 2.532614 3.386448 11 H 2.688304 2.118019 1.074868 2.397834 3.247750 12 H 4.073322 3.386389 2.532635 1.074044 2.127817 13 H 3.437092 3.247342 2.397652 1.074870 2.118018 14 H 3.306628 3.114838 3.307670 2.113408 1.077730 15 H 2.528350 3.382603 4.071011 3.365640 2.126695 16 H 2.407673 3.258589 3.448578 2.691735 2.118654 6 7 8 9 10 6 C 0.000000 7 H 2.528244 0.000000 8 H 2.407939 1.805816 0.000000 9 H 3.305883 2.431192 3.050296 0.000000 10 H 4.073258 4.242558 3.744836 2.434893 0.000000 11 H 3.437407 3.742207 2.534391 3.051161 1.806298 12 H 3.367130 4.926490 4.424919 3.696716 2.507872 13 H 2.688182 4.413412 3.357642 4.008051 2.958838 14 H 2.113606 3.691731 4.017889 3.085579 3.697084 15 H 1.074174 2.500451 2.966738 3.691043 4.926446 16 H 1.075262 2.966407 2.215442 4.017148 4.424837 11 12 13 14 15 11 H 0.000000 12 H 2.958906 0.000000 13 H 2.189997 1.806288 0.000000 14 H 4.008699 2.434947 3.051187 0.000000 15 H 4.413744 4.242553 3.742095 2.431318 0.000000 16 H 3.357880 3.744757 2.534236 3.050372 1.805803 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 -1.047518 -1.199637 0.181273 2 6 0 -1.383597 0.000234 -0.421324 3 6 0 -1.048905 1.199663 0.180720 4 6 0 1.048737 1.199654 0.180886 5 6 0 1.383783 0.000336 -0.421191 6 6 0 1.047479 -1.199573 0.181268 7 1 0 -1.250153 -2.120435 -0.333432 8 1 0 -1.107890 -1.268833 1.252604 9 1 0 -1.542330 -0.000542 -1.487287 10 1 0 -1.253963 2.122120 -0.329766 11 1 0 -1.095271 1.265526 1.252566 12 1 0 1.253908 2.122201 -0.329391 13 1 0 1.094725 1.265381 1.252758 14 1 0 1.543248 -0.000310 -1.487059 15 1 0 1.250297 -2.120349 -0.333402 16 1 0 1.107553 -1.268822 1.252615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5635244 3.8360306 2.4252384 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9175325186 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602331158 A.U. after 14 cycles Convg = 0.1509D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002611746 -0.003098403 0.001050229 2 6 0.002660528 0.001284129 -0.000109999 3 6 -0.004206748 -0.000201456 0.003066459 4 6 0.001127922 0.002877684 -0.004204873 5 6 0.000452410 -0.000005148 0.002935819 6 6 0.001044855 -0.000997416 -0.003937586 7 1 0.000003320 -0.000428596 0.000190591 8 1 0.000461081 0.000565998 -0.001051530 9 1 0.000911215 -0.000029244 0.000958238 10 1 -0.000131805 0.000260829 0.000144347 11 1 0.000139898 0.000059709 -0.000488146 12 1 -0.000018827 0.000327940 -0.000009064 13 1 -0.000387164 -0.000243895 0.000227344 14 1 0.001168404 0.000106304 0.000625416 15 1 0.000317684 -0.000250686 -0.000239299 16 1 -0.000931028 -0.000227747 0.000842053 ------------------------------------------------------------------- Cartesian Forces: Max 0.004206748 RMS 0.001547946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003690803 RMS 0.000918707 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16669 0.00432 0.00603 0.01404 0.02094 Eigenvalues --- 0.03052 0.04276 0.04837 0.05382 0.06181 Eigenvalues --- 0.06294 0.06516 0.06750 0.06896 0.07245 Eigenvalues --- 0.07916 0.08220 0.08275 0.08556 0.08643 Eigenvalues --- 0.10011 0.10196 0.14730 0.14746 0.16121 Eigenvalues --- 0.18227 0.19228 0.33022 0.36029 0.36029 Eigenvalues --- 0.36029 0.36044 0.36056 0.36060 0.36060 Eigenvalues --- 0.36132 0.36367 0.37842 0.39319 0.41427 Eigenvalues --- 0.42300 0.505051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R9 R1 1 0.59781 -0.56250 -0.19724 -0.19723 0.17703 R12 D23 D9 D1 D26 1 0.17692 0.11602 -0.11547 -0.11200 0.11195 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06450 0.17703 0.00139 -0.16669 2 R2 0.00416 0.00111 -0.00086 0.00432 3 R3 0.00345 0.00075 -0.00003 0.00603 4 R4 -0.06491 -0.19724 0.00000 0.01404 5 R5 0.00000 -0.00445 0.00000 0.02094 6 R6 0.57960 0.59781 -0.00031 0.03052 7 R7 -0.00420 -0.00087 -0.00001 0.04276 8 R8 -0.00349 0.00154 0.00006 0.04837 9 R9 -0.06490 -0.19723 0.00000 0.05382 10 R10 -0.00421 -0.00089 -0.00001 0.06181 11 R11 -0.00349 0.00155 -0.00012 0.06294 12 R12 0.06482 0.17692 0.00000 0.06516 13 R13 0.00001 -0.00424 0.00001 0.06750 14 R14 0.00416 0.00108 -0.00036 0.06896 15 R15 0.00345 0.00070 0.00034 0.07245 16 R16 -0.57823 -0.56250 0.00000 0.07916 17 A1 -0.04724 -0.03879 0.00025 0.08220 18 A2 -0.02462 -0.03439 0.00000 0.08275 19 A3 -0.02062 -0.01306 -0.00076 0.08556 20 A4 -0.00013 -0.00496 -0.00001 0.08643 21 A5 -0.01003 0.00704 0.00002 0.10011 22 A6 0.00981 -0.00101 -0.00030 0.10196 23 A7 -0.10748 -0.08593 0.00001 0.14730 24 A8 0.04729 0.02860 0.00000 0.14746 25 A9 0.02313 0.02326 0.00002 0.16121 26 A10 -0.04595 0.00279 -0.00064 0.18227 27 A11 -0.01100 -0.01366 -0.00001 0.19228 28 A12 0.01990 0.00144 0.00415 0.33022 29 A13 -0.10742 -0.08629 0.00002 0.36029 30 A14 -0.04622 0.00306 0.00000 0.36029 31 A15 -0.01085 -0.01373 0.00001 0.36029 32 A16 0.04760 0.02835 0.00005 0.36044 33 A17 0.02285 0.02364 -0.00005 0.36056 34 A18 0.01990 0.00142 0.00000 0.36060 35 A19 -0.00041 -0.00531 -0.00001 0.36060 36 A20 0.00988 -0.00097 -0.00058 0.36132 37 A21 -0.00978 0.00719 0.00000 0.36367 38 A22 -0.04769 -0.03889 -0.00087 0.37842 39 A23 -0.02423 -0.03451 -0.00002 0.39319 40 A24 -0.02061 -0.01289 0.00014 0.41427 41 A25 0.10760 0.10595 -0.00682 0.42300 42 A26 0.04609 0.01994 -0.00228 0.50505 43 A27 0.01129 0.02818 0.000001000.00000 44 A28 0.10916 0.10770 0.000001000.00000 45 A29 0.04623 0.01974 0.000001000.00000 46 A30 0.00956 0.02654 0.000001000.00000 47 D1 -0.16521 -0.11200 0.000001000.00000 48 D2 -0.16389 -0.10932 0.000001000.00000 49 D3 0.01381 0.05301 0.000001000.00000 50 D4 0.01514 0.05568 0.000001000.00000 51 D5 -0.05575 -0.06786 0.000001000.00000 52 D6 -0.16573 -0.11095 0.000001000.00000 53 D7 0.01352 -0.00839 0.000001000.00000 54 D8 -0.05253 -0.07238 0.000001000.00000 55 D9 -0.16251 -0.11547 0.000001000.00000 56 D10 0.01674 -0.01290 0.000001000.00000 57 D11 -0.00025 0.00035 0.000001000.00000 58 D12 -0.01134 -0.00199 0.000001000.00000 59 D13 0.00009 -0.00334 0.000001000.00000 60 D14 0.01104 0.00238 0.000001000.00000 61 D15 -0.00005 0.00004 0.000001000.00000 62 D16 0.01139 -0.00131 0.000001000.00000 63 D17 -0.00039 0.00373 0.000001000.00000 64 D18 -0.01148 0.00139 0.000001000.00000 65 D19 -0.00004 0.00004 0.000001000.00000 66 D20 0.05754 0.06876 0.000001000.00000 67 D21 0.05448 0.07289 0.000001000.00000 68 D22 0.16769 0.11189 0.000001000.00000 69 D23 0.16463 0.11602 0.000001000.00000 70 D24 -0.01159 0.00913 0.000001000.00000 71 D25 -0.01466 0.01326 0.000001000.00000 72 D26 0.16511 0.11195 0.000001000.00000 73 D27 -0.01398 -0.05306 0.000001000.00000 74 D28 0.16367 0.10969 0.000001000.00000 75 D29 -0.01542 -0.05532 0.000001000.00000 76 D30 -0.05563 -0.03203 0.000001000.00000 77 D31 -0.05430 -0.02936 0.000001000.00000 78 D32 0.00024 0.00053 0.000001000.00000 79 D33 -0.01090 -0.00829 0.000001000.00000 80 D34 0.00092 -0.00442 0.000001000.00000 81 D35 0.01114 0.00880 0.000001000.00000 82 D36 0.00000 -0.00002 0.000001000.00000 83 D37 0.01183 0.00385 0.000001000.00000 84 D38 -0.00029 0.00518 0.000001000.00000 85 D39 -0.01143 -0.00364 0.000001000.00000 86 D40 0.00039 0.00023 0.000001000.00000 87 D41 0.05447 0.03104 0.000001000.00000 88 D42 0.05303 0.02877 0.000001000.00000 RFO step: Lambda0=1.158828175D-05 Lambda=-3.52609144D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02316261 RMS(Int)= 0.00041468 Iteration 2 RMS(Cart)= 0.00039827 RMS(Int)= 0.00009193 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61559 0.00129 0.00000 0.00416 0.00417 2.61976 R2 2.02990 0.00029 0.00000 0.00221 0.00221 2.03211 R3 2.03194 -0.00034 0.00000 -0.00046 -0.00046 2.03149 R4 2.61377 0.00025 0.00000 0.00682 0.00681 2.62059 R5 2.03659 -0.00125 0.00000 -0.00324 -0.00324 2.03335 R6 3.96397 0.00325 0.00000 -0.02713 -0.02715 3.93682 R7 2.02965 0.00030 0.00000 0.00210 0.00210 2.03175 R8 2.03121 -0.00020 0.00000 -0.00001 -0.00001 2.03119 R9 2.61378 0.00026 0.00000 0.00676 0.00675 2.62054 R10 2.02965 0.00030 0.00000 0.00211 0.00211 2.03175 R11 2.03121 -0.00020 0.00000 -0.00002 -0.00002 2.03119 R12 2.61564 0.00128 0.00000 0.00411 0.00412 2.61976 R13 2.03662 -0.00126 0.00000 -0.00327 -0.00327 2.03334 R14 2.02989 0.00029 0.00000 0.00223 0.00223 2.03212 R15 2.03195 -0.00034 0.00000 -0.00047 -0.00047 2.03148 R16 3.95897 0.00168 0.00000 -0.00647 -0.00645 3.95252 A1 2.08139 0.00020 0.00000 -0.00415 -0.00412 2.07727 A2 2.06682 0.00023 0.00000 0.00695 0.00698 2.07379 A3 1.99507 -0.00001 0.00000 -0.00371 -0.00372 1.99135 A4 2.09842 0.00368 0.00000 0.02332 0.02303 2.12145 A5 2.05529 -0.00172 0.00000 -0.00643 -0.00655 2.04874 A6 2.05645 -0.00175 0.00000 -0.00598 -0.00607 2.05038 A7 1.81523 -0.00075 0.00000 0.00769 0.00744 1.82267 A8 2.08484 0.00019 0.00000 -0.00449 -0.00465 2.08019 A9 2.06774 0.00009 0.00000 -0.00296 -0.00299 2.06475 A10 1.76294 0.00078 0.00000 0.01811 0.01826 1.78120 A11 1.61387 -0.00051 0.00000 -0.00151 -0.00146 1.61241 A12 1.99665 -0.00003 0.00000 -0.00597 -0.00606 1.99058 A13 1.81543 -0.00077 0.00000 0.00736 0.00712 1.82255 A14 1.76296 0.00078 0.00000 0.01811 0.01826 1.78122 A15 1.61367 -0.00049 0.00000 -0.00135 -0.00130 1.61237 A16 2.08484 0.00020 0.00000 -0.00454 -0.00470 2.08014 A17 2.06773 0.00008 0.00000 -0.00286 -0.00289 2.06485 A18 1.99663 -0.00003 0.00000 -0.00592 -0.00601 1.99061 A19 2.09828 0.00369 0.00000 0.02357 0.02328 2.12156 A20 2.05654 -0.00176 0.00000 -0.00614 -0.00622 2.05031 A21 2.05545 -0.00173 0.00000 -0.00669 -0.00681 2.04864 A22 2.08137 0.00021 0.00000 -0.00444 -0.00441 2.07696 A23 2.06682 0.00022 0.00000 0.00720 0.00723 2.07405 A24 1.99504 -0.00001 0.00000 -0.00367 -0.00367 1.99137 A25 1.81603 -0.00054 0.00000 0.00385 0.00360 1.81963 A26 1.76060 0.00073 0.00000 0.00631 0.00642 1.76702 A27 1.62698 -0.00096 0.00000 -0.00882 -0.00873 1.61824 A28 1.81625 -0.00055 0.00000 0.00355 0.00330 1.81956 A29 1.76072 0.00073 0.00000 0.00626 0.00636 1.76709 A30 1.62669 -0.00095 0.00000 -0.00843 -0.00835 1.61834 D1 -3.06362 0.00004 0.00000 0.01703 0.01710 -3.04652 D2 -0.33174 0.00014 0.00000 0.04456 0.04458 -0.28716 D3 0.65220 -0.00073 0.00000 0.01990 0.01989 0.67209 D4 -2.89910 -0.00062 0.00000 0.04743 0.04737 -2.85173 D5 1.12072 -0.00077 0.00000 -0.02405 -0.02415 1.09657 D6 3.06716 -0.00024 0.00000 0.00179 0.00166 3.06882 D7 -0.63692 0.00025 0.00000 -0.02579 -0.02577 -0.66269 D8 -1.61089 -0.00089 0.00000 -0.05149 -0.05155 -1.66244 D9 0.33554 -0.00035 0.00000 -0.02565 -0.02574 0.30980 D10 2.91465 0.00013 0.00000 -0.05324 -0.05318 2.86148 D11 0.00010 -0.00001 0.00000 0.00045 0.00046 0.00055 D12 2.17116 0.00025 0.00000 0.00631 0.00641 2.17758 D13 -2.09722 0.00021 0.00000 0.00244 0.00251 -2.09471 D14 -2.17088 -0.00025 0.00000 -0.00558 -0.00568 -2.17656 D15 0.00019 0.00000 0.00000 0.00028 0.00027 0.00046 D16 2.01499 -0.00004 0.00000 -0.00359 -0.00363 2.01136 D17 2.09744 -0.00021 0.00000 -0.00162 -0.00169 2.09575 D18 -2.01467 0.00004 0.00000 0.00423 0.00426 -2.01041 D19 0.00013 0.00000 0.00000 0.00036 0.00036 0.00049 D20 -1.12054 0.00077 0.00000 0.02322 0.02332 -1.09722 D21 1.61138 0.00088 0.00000 0.05016 0.05022 1.66160 D22 -3.06715 0.00023 0.00000 -0.00237 -0.00224 -3.06939 D23 -0.33523 0.00035 0.00000 0.02458 0.02466 -0.31057 D24 0.63698 -0.00025 0.00000 0.02500 0.02498 0.66197 D25 -2.91428 -0.00014 0.00000 0.05195 0.05189 -2.86240 D26 3.06356 -0.00004 0.00000 -0.01758 -0.01764 3.04592 D27 -0.65235 0.00073 0.00000 -0.02040 -0.02038 -0.67273 D28 0.33140 -0.00014 0.00000 -0.04462 -0.04465 0.28675 D29 2.89867 0.00062 0.00000 -0.04745 -0.04739 2.85128 D30 -1.12123 0.00067 0.00000 0.02557 0.02559 -1.09564 D31 1.61065 0.00077 0.00000 0.05309 0.05307 1.66372 D32 0.00010 0.00000 0.00000 0.00051 0.00050 0.00060 D33 -2.16649 -0.00032 0.00000 0.00128 0.00127 -2.16522 D34 2.10076 -0.00019 0.00000 0.00611 0.00611 2.10687 D35 2.16656 0.00032 0.00000 0.00019 0.00021 2.16677 D36 -0.00003 0.00000 0.00000 0.00097 0.00097 0.00094 D37 -2.01596 0.00013 0.00000 0.00580 0.00581 -2.01015 D38 -2.10061 0.00019 0.00000 -0.00477 -0.00476 -2.10538 D39 2.01599 -0.00013 0.00000 -0.00400 -0.00400 2.01199 D40 0.00005 0.00000 0.00000 0.00084 0.00084 0.00089 D41 1.12087 -0.00066 0.00000 -0.02569 -0.02571 1.09516 D42 -1.61130 -0.00076 0.00000 -0.05274 -0.05272 -1.66401 Item Value Threshold Converged? Maximum Force 0.003691 0.000450 NO RMS Force 0.000919 0.000300 NO Maximum Displacement 0.103982 0.001800 NO RMS Displacement 0.023093 0.001200 NO Predicted change in Energy=-1.790621D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.359662 -2.879206 -0.095796 2 6 0 -1.211723 -1.819242 0.173166 3 6 0 -0.729090 -0.588630 0.592388 4 6 0 0.437164 0.081049 -0.998653 5 6 0 0.340792 -0.927105 -1.945939 6 6 0 0.810398 -2.206861 -1.693805 7 1 0 -0.768443 -3.786842 -0.502568 8 1 0 0.497408 -3.028270 0.535767 9 1 0 -2.187825 -1.841850 -0.279048 10 1 0 -1.417147 0.226773 0.725258 11 1 0 0.105492 -0.572359 1.269540 12 1 0 0.000840 1.041030 -1.208471 13 1 0 1.321898 0.125559 -0.389895 14 1 0 -0.402724 -0.815575 -2.715691 15 1 0 0.635450 -2.979167 -2.421347 16 1 0 1.724643 -2.324006 -1.140556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386317 0.000000 3 C 2.420086 1.386755 0.000000 4 C 3.195809 2.775445 2.083274 0.000000 5 C 2.779274 2.774314 2.775305 1.386728 0.000000 6 C 2.091583 2.779353 3.196150 2.420139 1.386318 7 H 1.075345 2.127102 3.380686 4.081687 3.389958 8 H 1.075017 2.124702 2.731181 3.467843 3.255501 9 H 2.109945 1.076004 2.111367 3.332558 3.163730 10 H 3.382235 2.129127 1.075155 2.536054 3.399570 11 H 2.720672 2.119389 1.074861 2.383621 3.243535 12 H 4.090997 3.400057 2.536077 1.075158 2.129080 13 H 3.455829 3.243228 2.383589 1.074859 2.119421 14 H 3.335308 3.163435 3.331877 2.111295 1.075998 15 H 2.531487 3.389539 4.081574 3.380577 2.126922 16 H 2.396685 3.256209 3.469212 2.731672 2.124857 6 7 8 9 10 6 C 0.000000 7 H 2.531427 0.000000 8 H 2.396595 1.804425 0.000000 9 H 3.335283 2.418181 3.046636 0.000000 10 H 4.091014 4.247055 3.781102 2.425238 0.000000 11 H 3.456863 3.773199 2.592975 3.044509 1.803686 12 H 3.382266 4.939478 4.455126 3.736989 2.532392 13 H 2.720661 4.437240 3.388697 4.025065 2.959084 14 H 2.109880 3.722914 4.034629 3.190150 3.735729 15 H 1.075352 2.510969 2.960741 3.722072 4.938860 16 H 1.075012 2.960134 2.193662 4.035105 4.456297 11 12 13 14 15 11 H 0.000000 12 H 2.958803 0.000000 13 H 2.172661 1.803704 0.000000 14 H 4.024861 2.425192 3.044566 0.000000 15 H 4.438044 4.246856 3.773239 2.417763 0.000000 16 H 3.390942 3.781478 2.593466 3.046654 1.804439 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 -1.045065 -1.210152 0.176750 2 6 0 -1.387193 -0.000362 -0.407399 3 6 0 -1.042319 1.209932 0.175130 4 6 0 1.040955 1.210945 0.175634 5 6 0 1.387121 0.001295 -0.407401 6 6 0 1.046518 -1.209187 0.176207 7 1 0 -1.254439 -2.122604 -0.352365 8 1 0 -1.095732 -1.301704 1.246662 9 1 0 -1.595278 -0.001822 -1.463089 10 1 0 -1.267185 2.124423 -0.343617 11 1 0 -1.087329 1.291258 1.245964 12 1 0 1.265207 2.125893 -0.342581 13 1 0 1.085333 1.291793 1.246529 14 1 0 1.594871 0.000523 -1.463153 15 1 0 1.256529 -2.120939 -0.353874 16 1 0 1.097930 -1.301643 1.246001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5217207 3.8478980 2.4060145 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5014925848 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602174098 A.U. after 11 cycles Convg = 0.8738D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004406975 0.000177988 0.003825739 2 6 0.001188800 -0.001309227 0.001072785 3 6 -0.002091037 -0.002945831 0.003115498 4 6 0.002937860 -0.000045989 -0.003751081 5 6 0.001846426 -0.000940230 0.000206861 6 6 0.001525124 0.003590782 -0.004341252 7 1 -0.000000024 0.000388845 0.000637538 8 1 0.000651050 0.001295478 -0.001034956 9 1 0.000422974 0.000653012 -0.001678975 10 1 0.000176339 -0.000365509 -0.000481025 11 1 0.000542505 0.000082723 -0.000652447 12 1 -0.000223708 -0.000592696 0.000067580 13 1 -0.000371702 -0.000446072 0.000593036 14 1 -0.001506851 -0.000450117 0.000952815 15 1 0.000423746 0.000610483 0.000091210 16 1 -0.001114527 0.000296360 0.001376673 ------------------------------------------------------------------- Cartesian Forces: Max 0.004406975 RMS 0.001700306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003558089 RMS 0.000895616 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16564 0.00605 0.01389 0.01521 0.02065 Eigenvalues --- 0.03332 0.04205 0.04919 0.05370 0.06188 Eigenvalues --- 0.06247 0.06516 0.06810 0.06899 0.07225 Eigenvalues --- 0.07882 0.08214 0.08305 0.08535 0.08711 Eigenvalues --- 0.10094 0.10245 0.14926 0.14936 0.16191 Eigenvalues --- 0.18281 0.19413 0.32988 0.36029 0.36029 Eigenvalues --- 0.36029 0.36055 0.36059 0.36060 0.36060 Eigenvalues --- 0.36140 0.36367 0.37882 0.39299 0.41515 Eigenvalues --- 0.42835 0.502141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R4 R1 1 0.60037 -0.56481 -0.19780 -0.19780 0.17584 R12 D23 D9 D1 D26 1 0.17574 0.11349 -0.11294 -0.11261 0.11255 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06408 0.17584 -0.00077 -0.16564 2 R2 0.00414 0.00075 -0.00001 0.00605 3 R3 0.00342 0.00113 0.00003 0.01389 4 R4 -0.06481 -0.19780 0.00167 0.01521 5 R5 -0.00001 -0.00345 -0.00001 0.02065 6 R6 0.57880 0.60037 0.00200 0.03332 7 R7 -0.00423 -0.00125 0.00000 0.04205 8 R8 -0.00353 0.00168 -0.00149 0.04919 9 R9 -0.06480 -0.19780 0.00002 0.05370 10 R10 -0.00424 -0.00127 0.00000 0.06188 11 R11 -0.00353 0.00170 0.00003 0.06247 12 R12 0.06440 0.17574 0.00001 0.06516 13 R13 -0.00001 -0.00323 0.00004 0.06810 14 R14 0.00414 0.00072 -0.00023 0.06899 15 R15 0.00342 0.00109 0.00024 0.07225 16 R16 -0.58168 -0.56481 0.00000 0.07882 17 A1 -0.04802 -0.03858 -0.00021 0.08214 18 A2 -0.02428 -0.03438 0.00000 0.08305 19 A3 -0.02047 -0.01207 -0.00080 0.08535 20 A4 -0.00033 -0.01047 -0.00001 0.08711 21 A5 -0.00976 0.01000 0.00033 0.10094 22 A6 0.00933 0.00078 0.00133 0.10245 23 A7 -0.10622 -0.08695 0.00002 0.14926 24 A8 0.04971 0.03039 0.00001 0.14936 25 A9 0.02417 0.02464 -0.00001 0.16191 26 A10 -0.04738 -0.00156 0.00366 0.18281 27 A11 -0.01124 -0.01241 0.00004 0.19413 28 A12 0.02090 0.00324 0.00004 0.32988 29 A13 -0.10617 -0.08729 0.00009 0.36029 30 A14 -0.04768 -0.00129 0.00000 0.36029 31 A15 -0.01107 -0.01249 0.00010 0.36029 32 A16 0.05001 0.03014 -0.00041 0.36055 33 A17 0.02387 0.02502 -0.00076 0.36059 34 A18 0.02090 0.00322 -0.00005 0.36060 35 A19 -0.00070 -0.01093 -0.00024 0.36060 36 A20 0.00944 0.00087 0.00026 0.36140 37 A21 -0.00947 0.01022 0.00000 0.36367 38 A22 -0.04843 -0.03866 0.00088 0.37882 39 A23 -0.02392 -0.03451 -0.00001 0.39299 40 A24 -0.02046 -0.01190 -0.00001 0.41515 41 A25 0.10901 0.10503 0.00184 0.42835 42 A26 0.04734 0.01884 -0.00631 0.50214 43 A27 0.00846 0.02738 0.000001000.00000 44 A28 0.11056 0.10680 0.000001000.00000 45 A29 0.04752 0.01867 0.000001000.00000 46 A30 0.00670 0.02568 0.000001000.00000 47 D1 -0.16215 -0.11261 0.000001000.00000 48 D2 -0.16241 -0.11135 0.000001000.00000 49 D3 0.01712 0.04957 0.000001000.00000 50 D4 0.01686 0.05083 0.000001000.00000 51 D5 -0.05639 -0.06124 0.000001000.00000 52 D6 -0.16630 -0.10976 0.000001000.00000 53 D7 0.01165 -0.00349 0.000001000.00000 54 D8 -0.05214 -0.06442 0.000001000.00000 55 D9 -0.16205 -0.11294 0.000001000.00000 56 D10 0.01590 -0.00667 0.000001000.00000 57 D11 -0.00028 0.00034 0.000001000.00000 58 D12 -0.01269 -0.00471 0.000001000.00000 59 D13 -0.00092 -0.00476 0.000001000.00000 60 D14 0.01237 0.00508 0.000001000.00000 61 D15 -0.00004 0.00004 0.000001000.00000 62 D16 0.01173 -0.00002 0.000001000.00000 63 D17 0.00059 0.00513 0.000001000.00000 64 D18 -0.01181 0.00009 0.000001000.00000 65 D19 -0.00004 0.00003 0.000001000.00000 66 D20 0.05820 0.06217 0.000001000.00000 67 D21 0.05411 0.06495 0.000001000.00000 68 D22 0.16827 0.11071 0.000001000.00000 69 D23 0.16418 0.11349 0.000001000.00000 70 D24 -0.00972 0.00425 0.000001000.00000 71 D25 -0.01381 0.00703 0.000001000.00000 72 D26 0.16205 0.11255 0.000001000.00000 73 D27 -0.01729 -0.04962 0.000001000.00000 74 D28 0.16218 0.11172 0.000001000.00000 75 D29 -0.01715 -0.05045 0.000001000.00000 76 D30 -0.05076 -0.03484 0.000001000.00000 77 D31 -0.05102 -0.03358 0.000001000.00000 78 D32 0.00026 0.00052 0.000001000.00000 79 D33 -0.01247 -0.00877 0.000001000.00000 80 D34 0.00004 -0.00547 0.000001000.00000 81 D35 0.01274 0.00927 0.000001000.00000 82 D36 0.00002 -0.00003 0.000001000.00000 83 D37 0.01252 0.00327 0.000001000.00000 84 D38 0.00062 0.00622 0.000001000.00000 85 D39 -0.01210 -0.00308 0.000001000.00000 86 D40 0.00040 0.00022 0.000001000.00000 87 D41 0.04960 0.03384 0.000001000.00000 88 D42 0.04974 0.03301 0.000001000.00000 RFO step: Lambda0=3.607888772D-06 Lambda=-5.33197075D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01458528 RMS(Int)= 0.00017650 Iteration 2 RMS(Cart)= 0.00017782 RMS(Int)= 0.00004672 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61976 -0.00352 0.00000 -0.00368 -0.00368 2.61608 R2 2.03211 -0.00057 0.00000 -0.00161 -0.00161 2.03050 R3 2.03149 -0.00027 0.00000 -0.00039 -0.00039 2.03110 R4 2.62059 -0.00206 0.00000 -0.00450 -0.00450 2.61609 R5 2.03335 0.00031 0.00000 0.00203 0.00203 2.03538 R6 3.93682 0.00273 0.00000 0.02771 0.02770 3.96452 R7 2.03175 -0.00045 0.00000 -0.00143 -0.00143 2.03031 R8 2.03119 0.00001 0.00000 -0.00025 -0.00025 2.03094 R9 2.62054 -0.00206 0.00000 -0.00447 -0.00447 2.61607 R10 2.03175 -0.00045 0.00000 -0.00144 -0.00144 2.03032 R11 2.03119 0.00001 0.00000 -0.00025 -0.00025 2.03094 R12 2.61976 -0.00351 0.00000 -0.00363 -0.00363 2.61613 R13 2.03334 0.00031 0.00000 0.00206 0.00206 2.03540 R14 2.03212 -0.00057 0.00000 -0.00162 -0.00162 2.03050 R15 2.03148 -0.00027 0.00000 -0.00039 -0.00039 2.03109 R16 3.95252 0.00356 0.00000 0.01728 0.01728 3.96980 A1 2.07727 0.00000 0.00000 0.00498 0.00498 2.08225 A2 2.07379 -0.00011 0.00000 -0.00323 -0.00324 2.07055 A3 1.99135 0.00035 0.00000 0.00397 0.00394 1.99529 A4 2.12145 -0.00130 0.00000 -0.01204 -0.01214 2.10931 A5 2.04874 0.00053 0.00000 0.00422 0.00421 2.05295 A6 2.05038 0.00059 0.00000 0.00340 0.00340 2.05378 A7 1.82267 0.00037 0.00000 -0.00677 -0.00690 1.81577 A8 2.08019 -0.00015 0.00000 0.00370 0.00358 2.08377 A9 2.06475 0.00017 0.00000 0.00318 0.00315 2.06790 A10 1.78120 -0.00039 0.00000 -0.01397 -0.01391 1.76729 A11 1.61241 -0.00047 0.00000 0.00075 0.00079 1.61320 A12 1.99058 0.00025 0.00000 0.00472 0.00465 1.99523 A13 1.82255 0.00036 0.00000 -0.00665 -0.00678 1.81577 A14 1.78122 -0.00040 0.00000 -0.01405 -0.01398 1.76724 A15 1.61237 -0.00046 0.00000 0.00077 0.00081 1.61319 A16 2.08014 -0.00014 0.00000 0.00375 0.00364 2.08379 A17 2.06485 0.00017 0.00000 0.00309 0.00306 2.06790 A18 1.99061 0.00025 0.00000 0.00470 0.00464 1.99525 A19 2.12156 -0.00130 0.00000 -0.01216 -0.01225 2.10931 A20 2.05031 0.00059 0.00000 0.00343 0.00343 2.05375 A21 2.04864 0.00053 0.00000 0.00434 0.00434 2.05298 A22 2.07696 0.00001 0.00000 0.00512 0.00512 2.08208 A23 2.07405 -0.00011 0.00000 -0.00335 -0.00336 2.07069 A24 1.99137 0.00035 0.00000 0.00394 0.00392 1.99529 A25 1.81963 0.00034 0.00000 -0.00484 -0.00497 1.81467 A26 1.76702 0.00003 0.00000 -0.00527 -0.00520 1.76182 A27 1.61824 -0.00084 0.00000 -0.00023 -0.00021 1.61804 A28 1.81956 0.00034 0.00000 -0.00464 -0.00477 1.81479 A29 1.76709 0.00003 0.00000 -0.00523 -0.00516 1.76193 A30 1.61834 -0.00085 0.00000 -0.00049 -0.00046 1.61788 D1 -3.04652 -0.00029 0.00000 -0.01262 -0.01257 -3.05909 D2 -0.28716 -0.00066 0.00000 -0.02467 -0.02465 -0.31181 D3 0.67209 -0.00086 0.00000 -0.02453 -0.02453 0.64756 D4 -2.85173 -0.00123 0.00000 -0.03657 -0.03660 -2.88834 D5 1.09657 0.00004 0.00000 0.01921 0.01916 1.11574 D6 3.06882 -0.00027 0.00000 -0.00129 -0.00136 3.06746 D7 -0.66269 0.00032 0.00000 0.02119 0.02121 -0.64148 D8 -1.66244 0.00042 0.00000 0.03109 0.03108 -1.63137 D9 0.30980 0.00012 0.00000 0.01060 0.01055 0.32036 D10 2.86148 0.00070 0.00000 0.03308 0.03312 2.89460 D11 0.00055 0.00000 0.00000 -0.00004 -0.00003 0.00052 D12 2.17758 -0.00018 0.00000 -0.00521 -0.00515 2.17243 D13 -2.09471 -0.00010 0.00000 -0.00222 -0.00218 -2.09689 D14 -2.17656 0.00018 0.00000 0.00523 0.00516 -2.17140 D15 0.00046 0.00000 0.00000 0.00005 0.00005 0.00051 D16 2.01136 0.00008 0.00000 0.00305 0.00302 2.01438 D17 2.09575 0.00010 0.00000 0.00221 0.00217 2.09793 D18 -2.01041 -0.00008 0.00000 -0.00297 -0.00294 -2.01335 D19 0.00049 0.00000 0.00000 0.00003 0.00003 0.00052 D20 -1.09722 -0.00003 0.00000 -0.01894 -0.01890 -1.11612 D21 1.66160 -0.00042 0.00000 -0.03067 -0.03065 1.63095 D22 -3.06939 0.00028 0.00000 0.00153 0.00160 -3.06780 D23 -0.31057 -0.00010 0.00000 -0.01020 -0.01016 -0.32073 D24 0.66197 -0.00030 0.00000 -0.02087 -0.02088 0.64108 D25 -2.86240 -0.00069 0.00000 -0.03259 -0.03264 -2.89503 D26 3.04592 0.00029 0.00000 0.01272 0.01267 3.05859 D27 -0.67273 0.00087 0.00000 0.02460 0.02460 -0.64813 D28 0.28675 0.00067 0.00000 0.02462 0.02460 0.31135 D29 2.85128 0.00124 0.00000 0.03650 0.03653 2.88781 D30 -1.09564 -0.00002 0.00000 -0.02010 -0.02008 -1.11572 D31 1.66372 -0.00039 0.00000 -0.03215 -0.03216 1.63157 D32 0.00060 0.00000 0.00000 -0.00003 -0.00003 0.00057 D33 -2.16522 -0.00016 0.00000 -0.00150 -0.00151 -2.16673 D34 2.10687 -0.00032 0.00000 -0.00467 -0.00468 2.10219 D35 2.16677 0.00015 0.00000 0.00118 0.00119 2.16796 D36 0.00094 -0.00001 0.00000 -0.00029 -0.00029 0.00066 D37 -2.01015 -0.00017 0.00000 -0.00346 -0.00346 -2.01361 D38 -2.10538 0.00032 0.00000 0.00444 0.00445 -2.10093 D39 2.01199 0.00016 0.00000 0.00297 0.00297 2.01496 D40 0.00089 0.00000 0.00000 -0.00020 -0.00020 0.00069 D41 1.09516 0.00002 0.00000 0.01994 0.01992 1.11508 D42 -1.66401 0.00039 0.00000 0.03184 0.03185 -1.63216 Item Value Threshold Converged? Maximum Force 0.003558 0.000450 NO RMS Force 0.000896 0.000300 NO Maximum Displacement 0.065915 0.001800 NO RMS Displacement 0.014630 0.001200 NO Predicted change in Energy=-2.695632D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362570 -2.875867 -0.090474 2 6 0 -1.218494 -1.818309 0.165357 3 6 0 -0.729314 -0.597659 0.598033 4 6 0 0.445031 0.076739 -1.004285 5 6 0 0.331182 -0.927724 -1.950093 6 6 0 0.812531 -2.200532 -1.695505 7 1 0 -0.759887 -3.787304 -0.497849 8 1 0 0.493223 -3.011321 0.545519 9 1 0 -2.182995 -1.829210 -0.313929 10 1 0 -1.406284 0.227118 0.723652 11 1 0 0.106743 -0.590811 1.273314 12 1 0 0.003197 1.036593 -1.198684 13 1 0 1.332198 0.112348 -0.398722 14 1 0 -0.435145 -0.824254 -2.699861 15 1 0 0.642971 -2.980402 -2.414944 16 1 0 1.725084 -2.304104 -1.137178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384371 0.000000 3 C 2.408064 1.384375 0.000000 4 C 3.194550 2.779673 2.097932 0.000000 5 C 2.781140 2.769435 2.779666 1.384362 0.000000 6 C 2.100729 2.781000 3.194809 2.408070 1.384397 7 H 1.074492 2.127699 3.372792 4.079109 3.387720 8 H 1.074809 2.120796 2.706126 3.455478 3.255107 9 H 2.111722 1.077078 2.112246 3.318999 3.132220 10 H 3.373523 2.128552 1.074396 2.536878 3.391366 11 H 2.702157 2.119098 1.074729 2.397398 3.248728 12 H 4.082800 3.391696 2.536837 1.074397 2.128551 13 H 3.449156 3.248330 2.397386 1.074728 2.119088 14 H 3.320133 3.132293 3.318733 2.112220 1.077087 15 H 2.534798 3.387250 4.079051 3.372721 2.127625 16 H 2.404329 3.255341 3.456440 2.706402 2.120900 6 7 8 9 10 6 C 0.000000 7 H 2.534704 0.000000 8 H 2.404480 1.805838 0.000000 9 H 3.319610 2.427590 3.049292 0.000000 10 H 4.082762 4.245642 3.758636 2.430708 0.000000 11 H 3.450105 3.755747 2.556936 3.048914 1.805654 12 H 3.373549 4.933908 4.434860 3.711476 2.517392 13 H 2.702057 4.426503 3.369389 4.016643 2.961787 14 H 2.111769 3.705939 4.022142 3.123715 3.710652 15 H 1.074495 2.508856 2.964409 3.704807 4.933398 16 H 1.074806 2.963731 2.202069 4.021983 4.435678 11 12 13 14 15 11 H 0.000000 12 H 2.961408 0.000000 13 H 2.189035 1.805661 0.000000 14 H 4.016747 2.430726 3.048928 0.000000 15 H 4.427294 4.245568 3.755700 2.427444 0.000000 16 H 3.371182 3.758848 2.557130 3.049348 1.805833 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 -1.050037 -1.204116 0.179722 2 6 0 -1.384683 -0.000228 -0.416223 3 6 0 -1.049322 1.203947 0.178745 4 6 0 1.048610 1.204374 0.179263 5 6 0 1.384752 0.000653 -0.416155 6 6 0 1.050692 -1.203695 0.179246 7 1 0 -1.253978 -2.122519 -0.339392 8 1 0 -1.100535 -1.280312 1.250637 9 1 0 -1.561757 -0.001064 -1.478645 10 1 0 -1.259137 2.123120 -0.336451 11 1 0 -1.095160 1.276619 1.250034 12 1 0 1.258255 2.123905 -0.335362 13 1 0 1.093875 1.276511 1.250612 14 1 0 1.561958 0.000398 -1.478564 15 1 0 1.254877 -2.121658 -0.340555 16 1 0 1.101533 -1.280608 1.250090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5446023 3.8312880 2.4136181 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6430072338 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602494495 A.U. after 11 cycles Convg = 0.5209D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003266943 -0.001295525 0.001903011 2 6 0.001849244 -0.000174726 0.000551344 3 6 -0.002840287 -0.000928609 0.002257499 4 6 0.001204613 0.001404534 -0.003262521 5 6 0.001227869 -0.000546703 0.001415680 6 6 0.000860670 0.001082769 -0.003759210 7 1 -0.000082344 -0.000074017 0.000364811 8 1 0.000495309 0.000674943 -0.000735102 9 1 0.000773669 0.000199990 -0.000061106 10 1 -0.000073985 -0.000053181 0.000028914 11 1 0.000359066 0.000053458 -0.000515458 12 1 0.000012239 -0.000002685 -0.000088884 13 1 -0.000320214 -0.000336769 0.000412520 14 1 0.000170453 -0.000154195 0.000773941 15 1 0.000318352 0.000145380 -0.000166305 16 1 -0.000687710 0.000005335 0.000880866 ------------------------------------------------------------------- Cartesian Forces: Max 0.003759210 RMS 0.001229471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002488733 RMS 0.000568716 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16408 0.00603 0.01403 0.01427 0.02078 Eigenvalues --- 0.02386 0.04234 0.04779 0.05372 0.06198 Eigenvalues --- 0.06244 0.06505 0.06749 0.06860 0.07205 Eigenvalues --- 0.07902 0.08123 0.08237 0.08284 0.08665 Eigenvalues --- 0.09998 0.10212 0.14837 0.14848 0.16105 Eigenvalues --- 0.16877 0.19286 0.31205 0.36027 0.36029 Eigenvalues --- 0.36029 0.36048 0.36056 0.36060 0.36060 Eigenvalues --- 0.36149 0.36367 0.37854 0.39315 0.40109 Eigenvalues --- 0.41465 0.482141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R4 R1 1 0.59224 -0.57109 -0.19725 -0.19724 0.17740 R12 D23 D9 D1 D26 1 0.17731 0.11476 -0.11437 -0.11214 0.11199 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06434 0.17740 -0.00014 -0.16408 2 R2 0.00415 0.00091 0.00006 0.00603 3 R3 0.00344 0.00202 -0.00001 0.01403 4 R4 -0.06491 -0.19724 0.00001 0.01427 5 R5 0.00000 -0.00210 0.00004 0.02078 6 R6 0.57922 0.59224 0.00158 0.02386 7 R7 -0.00422 -0.00131 -0.00001 0.04234 8 R8 -0.00351 0.00204 0.00045 0.04779 9 R9 -0.06490 -0.19725 0.00000 0.05372 10 R10 -0.00422 -0.00133 0.00000 0.06198 11 R11 -0.00351 0.00206 0.00013 0.06244 12 R12 0.06467 0.17731 0.00000 0.06505 13 R13 0.00000 -0.00186 0.00003 0.06749 14 R14 0.00415 0.00087 -0.00028 0.06860 15 R15 0.00344 0.00199 0.00034 0.07205 16 R16 -0.57951 -0.57109 -0.00001 0.07902 17 A1 -0.04706 -0.03955 -0.00069 0.08123 18 A2 -0.02372 -0.03272 -0.00035 0.08237 19 A3 -0.02004 -0.01149 0.00000 0.08284 20 A4 -0.00020 -0.01653 0.00000 0.08665 21 A5 -0.00999 0.01263 0.00022 0.09998 22 A6 0.00967 0.00428 0.00022 0.10212 23 A7 -0.10697 -0.08618 0.00005 0.14837 24 A8 0.04774 0.02821 0.00000 0.14848 25 A9 0.02329 0.02414 -0.00001 0.16105 26 A10 -0.04652 -0.00193 0.00190 0.16877 27 A11 -0.01101 -0.01118 0.00001 0.19286 28 A12 0.02005 0.00292 0.00285 0.31205 29 A13 -0.10691 -0.08650 0.00008 0.36027 30 A14 -0.04680 -0.00165 0.00000 0.36029 31 A15 -0.01085 -0.01130 0.00001 0.36029 32 A16 0.04804 0.02790 -0.00013 0.36048 33 A17 0.02301 0.02457 -0.00006 0.36056 34 A18 0.02005 0.00290 0.00000 0.36060 35 A19 -0.00054 -0.01701 -0.00001 0.36060 36 A20 0.00977 0.00435 0.00003 0.36149 37 A21 -0.00972 0.01285 0.00000 0.36367 38 A22 -0.04748 -0.03971 -0.00004 0.37854 39 A23 -0.02335 -0.03277 -0.00005 0.39315 40 A24 -0.02003 -0.01131 -0.00319 0.40109 41 A25 0.10819 0.10619 0.00006 0.41465 42 A26 0.04632 0.01550 -0.00170 0.48214 43 A27 0.01009 0.03057 0.000001000.00000 44 A28 0.10975 0.10798 0.000001000.00000 45 A29 0.04648 0.01530 0.000001000.00000 46 A30 0.00835 0.02887 0.000001000.00000 47 D1 -0.16422 -0.11214 0.000001000.00000 48 D2 -0.16357 -0.10989 0.000001000.00000 49 D3 0.01527 0.05121 0.000001000.00000 50 D4 0.01591 0.05345 0.000001000.00000 51 D5 -0.05604 -0.06094 0.000001000.00000 52 D6 -0.16617 -0.11031 0.000001000.00000 53 D7 0.01288 -0.00458 0.000001000.00000 54 D8 -0.05239 -0.06501 0.000001000.00000 55 D9 -0.16252 -0.11437 0.000001000.00000 56 D10 0.01652 -0.00865 0.000001000.00000 57 D11 -0.00027 0.00045 0.000001000.00000 58 D12 -0.01164 -0.00500 0.000001000.00000 59 D13 -0.00022 -0.00496 0.000001000.00000 60 D14 0.01133 0.00555 0.000001000.00000 61 D15 -0.00004 0.00010 0.000001000.00000 62 D16 0.01138 0.00014 0.000001000.00000 63 D17 -0.00009 0.00551 0.000001000.00000 64 D18 -0.01146 0.00006 0.000001000.00000 65 D19 -0.00004 0.00010 0.000001000.00000 66 D20 0.05784 0.06176 0.000001000.00000 67 D21 0.05435 0.06536 0.000001000.00000 68 D22 0.16813 0.11116 0.000001000.00000 69 D23 0.16465 0.11476 0.000001000.00000 70 D24 -0.01095 0.00522 0.000001000.00000 71 D25 -0.01444 0.00882 0.000001000.00000 72 D26 0.16412 0.11199 0.000001000.00000 73 D27 -0.01543 -0.05133 0.000001000.00000 74 D28 0.16335 0.11025 0.000001000.00000 75 D29 -0.01619 -0.05307 0.000001000.00000 76 D30 -0.05369 -0.03776 0.000001000.00000 77 D31 -0.05304 -0.03551 0.000001000.00000 78 D32 0.00025 0.00059 0.000001000.00000 79 D33 -0.01152 -0.00559 0.000001000.00000 80 D34 0.00042 -0.00300 0.000001000.00000 81 D35 0.01178 0.00630 0.000001000.00000 82 D36 0.00001 0.00011 0.000001000.00000 83 D37 0.01194 0.00271 0.000001000.00000 84 D38 0.00024 0.00394 0.000001000.00000 85 D39 -0.01154 -0.00224 0.000001000.00000 86 D40 0.00040 0.00036 0.000001000.00000 87 D41 0.05253 0.03670 0.000001000.00000 88 D42 0.05177 0.03495 0.000001000.00000 RFO step: Lambda0=1.236940209D-07 Lambda=-1.98830496D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00438692 RMS(Int)= 0.00002974 Iteration 2 RMS(Cart)= 0.00002624 RMS(Int)= 0.00001845 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61608 -0.00091 0.00000 -0.00225 -0.00225 2.61383 R2 2.03050 -0.00005 0.00000 -0.00059 -0.00059 2.02990 R3 2.03110 -0.00013 0.00000 -0.00049 -0.00049 2.03060 R4 2.61609 -0.00056 0.00000 -0.00242 -0.00242 2.61367 R5 2.03538 -0.00067 0.00000 -0.00003 -0.00003 2.03536 R6 3.96452 0.00248 0.00000 0.02973 0.02973 3.99425 R7 2.03031 0.00001 0.00000 -0.00037 -0.00037 2.02994 R8 2.03094 -0.00004 0.00000 -0.00016 -0.00016 2.03078 R9 2.61607 -0.00056 0.00000 -0.00248 -0.00248 2.61359 R10 2.03032 0.00001 0.00000 -0.00038 -0.00038 2.02994 R11 2.03094 -0.00004 0.00000 -0.00016 -0.00016 2.03079 R12 2.61613 -0.00092 0.00000 -0.00220 -0.00220 2.61393 R13 2.03540 -0.00067 0.00000 -0.00001 -0.00001 2.03539 R14 2.03050 -0.00004 0.00000 -0.00059 -0.00059 2.02991 R15 2.03109 -0.00013 0.00000 -0.00050 -0.00050 2.03059 R16 3.96980 0.00249 0.00000 0.02617 0.02617 3.99597 A1 2.08225 0.00004 0.00000 0.00348 0.00345 2.08570 A2 2.07055 0.00006 0.00000 0.00167 0.00161 2.07216 A3 1.99529 0.00012 0.00000 0.00373 0.00369 1.99898 A4 2.10931 0.00148 0.00000 0.00161 0.00159 2.11091 A5 2.05295 -0.00074 0.00000 0.00160 0.00158 2.05453 A6 2.05378 -0.00073 0.00000 0.00047 0.00045 2.05424 A7 1.81577 -0.00020 0.00000 -0.00551 -0.00552 1.81025 A8 2.08377 0.00000 0.00000 0.00103 0.00098 2.08475 A9 2.06790 0.00011 0.00000 0.00341 0.00339 2.07129 A10 1.76729 0.00037 0.00000 -0.00601 -0.00601 1.76128 A11 1.61320 -0.00053 0.00000 -0.00140 -0.00139 1.61181 A12 1.99523 0.00009 0.00000 0.00281 0.00278 1.99802 A13 1.81577 -0.00020 0.00000 -0.00575 -0.00576 1.81001 A14 1.76724 0.00036 0.00000 -0.00629 -0.00629 1.76095 A15 1.61319 -0.00052 0.00000 -0.00102 -0.00100 1.61218 A16 2.08379 0.00001 0.00000 0.00118 0.00113 2.08492 A17 2.06790 0.00010 0.00000 0.00330 0.00327 2.07118 A18 1.99525 0.00009 0.00000 0.00285 0.00283 1.99807 A19 2.10931 0.00149 0.00000 0.00168 0.00166 2.11096 A20 2.05375 -0.00073 0.00000 0.00032 0.00030 2.05405 A21 2.05298 -0.00075 0.00000 0.00157 0.00156 2.05454 A22 2.08208 0.00005 0.00000 0.00320 0.00317 2.08525 A23 2.07069 0.00006 0.00000 0.00192 0.00186 2.07255 A24 1.99529 0.00012 0.00000 0.00373 0.00368 1.99896 A25 1.81467 -0.00016 0.00000 -0.00503 -0.00503 1.80963 A26 1.76182 0.00050 0.00000 -0.00207 -0.00205 1.75977 A27 1.61804 -0.00077 0.00000 -0.00945 -0.00946 1.60858 A28 1.81479 -0.00017 0.00000 -0.00487 -0.00488 1.80991 A29 1.76193 0.00050 0.00000 -0.00189 -0.00188 1.76005 A30 1.61788 -0.00077 0.00000 -0.00968 -0.00968 1.60819 D1 -3.05909 -0.00006 0.00000 -0.00664 -0.00662 -3.06572 D2 -0.31181 -0.00020 0.00000 0.00380 0.00382 -0.30799 D3 0.64756 -0.00054 0.00000 -0.02477 -0.02478 0.62278 D4 -2.88834 -0.00067 0.00000 -0.01433 -0.01434 -2.90268 D5 1.11574 -0.00048 0.00000 0.00913 0.00913 1.12487 D6 3.06746 -0.00016 0.00000 -0.00176 -0.00177 3.06569 D7 -0.64148 0.00023 0.00000 0.01289 0.01290 -0.62858 D8 -1.63137 -0.00034 0.00000 -0.00156 -0.00156 -1.63292 D9 0.32036 -0.00002 0.00000 -0.01245 -0.01246 0.30790 D10 2.89460 0.00037 0.00000 0.00220 0.00221 2.89681 D11 0.00052 0.00000 0.00000 0.00162 0.00162 0.00214 D12 2.17243 0.00008 0.00000 -0.00220 -0.00218 2.17024 D13 -2.09689 0.00009 0.00000 -0.00040 -0.00039 -2.09728 D14 -2.17140 -0.00008 0.00000 0.00539 0.00538 -2.16602 D15 0.00051 0.00000 0.00000 0.00157 0.00157 0.00209 D16 2.01438 0.00002 0.00000 0.00337 0.00336 2.01774 D17 2.09793 -0.00010 0.00000 0.00369 0.00368 2.10161 D18 -2.01335 -0.00002 0.00000 -0.00013 -0.00012 -2.01347 D19 0.00052 0.00000 0.00000 0.00167 0.00167 0.00219 D20 -1.11612 0.00048 0.00000 -0.01070 -0.01070 -1.12682 D21 1.63095 0.00034 0.00000 -0.00034 -0.00034 1.63061 D22 -3.06780 0.00016 0.00000 0.00064 0.00065 -3.06715 D23 -0.32073 0.00003 0.00000 0.01100 0.01101 -0.30972 D24 0.64108 -0.00023 0.00000 -0.01418 -0.01419 0.62689 D25 -2.89503 -0.00037 0.00000 -0.00382 -0.00383 -2.89887 D26 3.05859 0.00007 0.00000 0.00528 0.00526 3.06385 D27 -0.64813 0.00054 0.00000 0.02332 0.02333 -0.62480 D28 0.31135 0.00020 0.00000 -0.00481 -0.00483 0.30652 D29 2.88781 0.00068 0.00000 0.01323 0.01324 2.90106 D30 -1.11572 0.00046 0.00000 -0.01103 -0.01103 -1.12675 D31 1.63157 0.00033 0.00000 -0.00059 -0.00059 1.63098 D32 0.00057 0.00000 0.00000 0.00167 0.00167 0.00224 D33 -2.16673 -0.00020 0.00000 0.00091 0.00093 -2.16580 D34 2.10219 -0.00022 0.00000 -0.00035 -0.00033 2.10185 D35 2.16796 0.00020 0.00000 0.00260 0.00259 2.17055 D36 0.00066 0.00000 0.00000 0.00185 0.00185 0.00251 D37 -2.01361 -0.00002 0.00000 0.00058 0.00059 -2.01302 D38 -2.10093 0.00022 0.00000 0.00391 0.00389 -2.09704 D39 2.01496 0.00001 0.00000 0.00316 0.00315 2.01811 D40 0.00069 0.00000 0.00000 0.00189 0.00189 0.00258 D41 1.11508 -0.00046 0.00000 0.00949 0.00949 1.12457 D42 -1.63216 -0.00032 0.00000 -0.00060 -0.00060 -1.63276 Item Value Threshold Converged? Maximum Force 0.002489 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.012153 0.001800 NO RMS Displacement 0.004389 0.001200 NO Predicted change in Energy=-9.984395D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.366096 -2.877903 -0.084985 2 6 0 -1.219863 -1.818572 0.164194 3 6 0 -0.733045 -0.601070 0.604242 4 6 0 0.451462 0.077978 -1.009271 5 6 0 0.329828 -0.927566 -1.951032 6 6 0 0.815630 -2.198427 -1.701545 7 1 0 -0.760133 -3.790294 -0.492582 8 1 0 0.495536 -3.005811 0.544210 9 1 0 -2.183662 -1.828201 -0.316500 10 1 0 -1.408248 0.225909 0.723021 11 1 0 0.103261 -0.593558 1.279070 12 1 0 0.005379 1.036512 -1.199321 13 1 0 1.337851 0.111708 -0.402608 14 1 0 -0.438323 -0.822748 -2.698734 15 1 0 0.645225 -2.979674 -2.418819 16 1 0 1.722671 -2.302986 -1.134990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383181 0.000000 3 C 2.407001 1.383093 0.000000 4 C 3.203114 2.786979 2.113667 0.000000 5 C 2.787518 2.769407 2.786705 1.383050 0.000000 6 C 2.114576 2.787204 3.204153 2.407048 1.383233 7 H 1.074178 2.128472 3.372670 4.086375 3.392683 8 H 1.074549 2.120505 2.701073 3.453259 3.251583 9 H 2.111639 1.077064 2.111375 3.325257 3.130570 10 H 3.372328 2.127834 1.074198 2.545828 3.391455 11 H 2.701698 2.119968 1.074643 2.410127 3.255220 12 H 4.086855 3.392919 2.545542 1.074196 2.127896 13 H 3.455733 3.254097 2.410480 1.074645 2.119863 14 H 3.325742 3.130308 3.323500 2.111234 1.077080 15 H 2.545566 3.390968 4.086108 3.372478 2.128250 16 H 2.407486 3.252852 3.457165 2.701994 2.120783 6 7 8 9 10 6 C 0.000000 7 H 2.545321 0.000000 8 H 2.407851 1.807500 0.000000 9 H 3.324330 2.430482 3.050522 0.000000 10 H 4.086754 4.245895 3.755047 2.429246 0.000000 11 H 3.459356 3.755439 2.552031 3.049624 1.807035 12 H 3.372472 4.937969 4.429506 3.711853 2.520083 13 H 2.701236 4.431168 3.365247 4.021408 2.970041 14 H 2.111700 3.711737 4.019271 3.119644 3.707942 15 H 1.074182 2.518437 2.966922 3.707861 4.935956 16 H 1.074543 2.964640 2.195344 4.019302 4.432851 11 12 13 14 15 11 H 0.000000 12 H 2.968018 0.000000 13 H 2.202194 1.807068 0.000000 14 H 4.021041 2.429395 3.049622 0.000000 15 H 4.434147 4.245742 3.755194 2.429971 0.000000 16 H 3.372288 3.755727 2.552493 3.050623 1.807488 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 1.056007 1.204326 0.180922 2 6 0 1.384679 0.001544 -0.417811 3 6 0 1.058111 -1.202673 0.178980 4 6 0 -1.055554 -1.204252 0.180995 5 6 0 -1.384726 -0.001767 -0.417758 6 6 0 -1.058567 1.202794 0.178890 7 1 0 1.257620 2.124610 -0.335109 8 1 0 1.095515 1.275678 1.252371 9 1 0 1.559928 0.002374 -1.480522 10 1 0 1.261682 -2.121281 -0.339305 11 1 0 1.103249 -1.276340 1.250144 12 1 0 -1.258395 -2.124297 -0.335017 13 1 0 -1.098943 -1.275643 1.252388 14 1 0 -1.559712 -0.003218 -1.480527 15 1 0 -1.260811 2.121442 -0.339810 16 1 0 -1.099827 1.276849 1.250083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5454229 3.8069804 2.4056180 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4252327999 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602643918 A.U. after 13 cycles Convg = 0.8542D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002530129 -0.000890854 0.000806712 2 6 0.001602736 -0.000607241 0.001083872 3 6 -0.002195575 0.000098523 0.001091082 4 6 0.000082689 0.001418844 -0.002031818 5 6 0.001726879 -0.000546032 0.000915475 6 6 0.000043458 0.000589130 -0.002740783 7 1 -0.000100994 -0.000149844 0.000358351 8 1 0.000155430 0.000321841 -0.000313048 9 1 0.000824689 0.000091917 -0.000051148 10 1 -0.000089542 -0.000052925 0.000320265 11 1 0.000374800 0.000064578 -0.000622988 12 1 0.000240708 0.000139034 -0.000143792 13 1 -0.000405682 -0.000373624 0.000444038 14 1 0.000249572 -0.000253371 0.000753209 15 1 0.000357327 0.000083836 -0.000225263 16 1 -0.000336366 0.000066187 0.000355836 ------------------------------------------------------------------- Cartesian Forces: Max 0.002740783 RMS 0.000907759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001991252 RMS 0.000505188 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16392 0.00611 0.01413 0.01779 0.02053 Eigenvalues --- 0.02073 0.04210 0.04839 0.05359 0.06228 Eigenvalues --- 0.06344 0.06486 0.06700 0.06862 0.07261 Eigenvalues --- 0.07903 0.07957 0.08244 0.08276 0.08659 Eigenvalues --- 0.09942 0.10201 0.14889 0.14900 0.15323 Eigenvalues --- 0.16020 0.19242 0.29510 0.36027 0.36029 Eigenvalues --- 0.36029 0.36050 0.36056 0.36060 0.36060 Eigenvalues --- 0.36157 0.36367 0.37841 0.38529 0.39334 Eigenvalues --- 0.41465 0.482611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R4 R9 R1 1 0.59493 -0.56573 0.19620 0.19618 -0.17950 R12 D28 D2 A28 D22 1 -0.17935 -0.11361 0.11263 -0.11136 -0.11067 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06444 -0.17950 0.00073 -0.16392 2 R2 0.00416 -0.00110 0.00014 0.00611 3 R3 0.00344 -0.00299 0.00001 0.01413 4 R4 -0.06494 0.19620 0.00100 0.01779 5 R5 0.00000 0.00020 -0.00113 0.02053 6 R6 0.57954 -0.56573 -0.00035 0.02073 7 R7 -0.00421 0.00137 -0.00001 0.04210 8 R8 -0.00350 -0.00255 0.00010 0.04839 9 R9 -0.06492 0.19618 0.00000 0.05359 10 R10 -0.00422 0.00138 -0.00001 0.06228 11 R11 -0.00350 -0.00256 0.00020 0.06344 12 R12 0.06478 -0.17935 0.00000 0.06486 13 R13 0.00000 -0.00005 0.00002 0.06700 14 R14 0.00415 -0.00105 -0.00012 0.06862 15 R15 0.00344 -0.00298 -0.00015 0.07261 16 R16 -0.57873 0.59493 -0.00003 0.07903 17 A1 -0.04619 0.04138 -0.00054 0.07957 18 A2 -0.02238 0.03150 -0.00022 0.08244 19 A3 -0.01916 0.01225 0.00000 0.08276 20 A4 0.00001 0.02570 0.00000 0.08659 21 A5 -0.01021 -0.01562 0.00011 0.09942 22 A6 0.00982 -0.00781 0.00017 0.10201 23 A7 -0.10735 0.08290 0.00018 0.14889 24 A8 0.04656 -0.02660 0.00003 0.14900 25 A9 0.02264 -0.02165 0.00190 0.15323 26 A10 -0.04637 0.00109 -0.00001 0.16020 27 A11 -0.01053 0.00752 0.00001 0.19242 28 A12 0.01946 -0.00147 0.00298 0.29510 29 A13 -0.10729 0.08306 0.00000 0.36027 30 A14 -0.04667 0.00054 0.00000 0.36029 31 A15 -0.01036 0.00798 0.00000 0.36029 32 A16 0.04687 -0.02611 -0.00006 0.36050 33 A17 0.02231 -0.02221 -0.00004 0.36056 34 A18 0.01946 -0.00143 0.00000 0.36060 35 A19 -0.00051 0.02646 0.00000 0.36060 36 A20 0.01001 -0.00801 -0.00006 0.36157 37 A21 -0.00985 -0.01603 0.00000 0.36367 38 A22 -0.04658 0.04134 -0.00012 0.37841 39 A23 -0.02206 0.03173 -0.00252 0.38529 40 A24 -0.01916 0.01205 -0.00004 0.39334 41 A25 0.10788 -0.10966 0.00002 0.41465 42 A26 0.04594 -0.01256 -0.00037 0.48261 43 A27 0.01035 -0.03792 0.000001000.00000 44 A28 0.10943 -0.11136 0.000001000.00000 45 A29 0.04610 -0.01218 0.000001000.00000 46 A30 0.00861 -0.03638 0.000001000.00000 47 D1 -0.16513 0.10807 0.000001000.00000 48 D2 -0.16414 0.11263 0.000001000.00000 49 D3 0.01490 -0.06472 0.000001000.00000 50 D4 0.01588 -0.06015 0.000001000.00000 51 D5 -0.05557 0.06258 0.000001000.00000 52 D6 -0.16608 0.10919 0.000001000.00000 53 D7 0.01363 0.01132 0.000001000.00000 54 D8 -0.05231 0.05967 0.000001000.00000 55 D9 -0.16282 0.10628 0.000001000.00000 56 D10 0.01689 0.00841 0.000001000.00000 57 D11 -0.00034 0.00059 0.000001000.00000 58 D12 -0.01125 0.00512 0.000001000.00000 59 D13 -0.00008 0.00558 0.000001000.00000 60 D14 0.01089 -0.00360 0.000001000.00000 61 D15 -0.00002 0.00092 0.000001000.00000 62 D16 0.01114 0.00138 0.000001000.00000 63 D17 -0.00029 -0.00400 0.000001000.00000 64 D18 -0.01120 0.00053 0.000001000.00000 65 D19 -0.00003 0.00099 0.000001000.00000 66 D20 0.05733 -0.06438 0.000001000.00000 67 D21 0.05424 -0.06117 0.000001000.00000 68 D22 0.16803 -0.11067 0.000001000.00000 69 D23 0.16494 -0.10746 0.000001000.00000 70 D24 -0.01173 -0.01269 0.000001000.00000 71 D25 -0.01482 -0.00948 0.000001000.00000 72 D26 0.16504 -0.10869 0.000001000.00000 73 D27 -0.01504 0.06394 0.000001000.00000 74 D28 0.16392 -0.11361 0.000001000.00000 75 D29 -0.01616 0.05903 0.000001000.00000 76 D30 -0.05452 0.03546 0.000001000.00000 77 D31 -0.05353 0.04003 0.000001000.00000 78 D32 0.00032 0.00043 0.000001000.00000 79 D33 -0.01137 0.00425 0.000001000.00000 80 D34 0.00020 0.00186 0.000001000.00000 81 D35 0.01170 -0.00279 0.000001000.00000 82 D36 0.00001 0.00103 0.000001000.00000 83 D37 0.01158 -0.00136 0.000001000.00000 84 D38 0.00052 -0.00060 0.000001000.00000 85 D39 -0.01117 0.00322 0.000001000.00000 86 D40 0.00040 0.00083 0.000001000.00000 87 D41 0.05340 -0.03540 0.000001000.00000 88 D42 0.05227 -0.04032 0.000001000.00000 RFO step: Lambda0=3.259197773D-06 Lambda=-2.02771696D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00738079 RMS(Int)= 0.00004979 Iteration 2 RMS(Cart)= 0.00004730 RMS(Int)= 0.00002546 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61383 -0.00066 0.00000 -0.00223 -0.00223 2.61161 R2 2.02990 0.00003 0.00000 -0.00045 -0.00045 2.02945 R3 2.03060 -0.00010 0.00000 -0.00074 -0.00074 2.02986 R4 2.61367 0.00003 0.00000 -0.00299 -0.00299 2.61068 R5 2.03536 -0.00072 0.00000 -0.00118 -0.00118 2.03418 R6 3.99425 0.00151 0.00000 0.04160 0.04160 4.03585 R7 2.02994 0.00005 0.00000 -0.00021 -0.00021 2.02973 R8 2.03078 -0.00010 0.00000 -0.00046 -0.00046 2.03032 R9 2.61359 0.00003 0.00000 -0.00318 -0.00318 2.61041 R10 2.02994 0.00005 0.00000 -0.00022 -0.00022 2.02971 R11 2.03079 -0.00010 0.00000 -0.00043 -0.00043 2.03035 R12 2.61393 -0.00066 0.00000 -0.00205 -0.00205 2.61188 R13 2.03539 -0.00073 0.00000 -0.00118 -0.00118 2.03420 R14 2.02991 0.00003 0.00000 -0.00042 -0.00042 2.02949 R15 2.03059 -0.00010 0.00000 -0.00078 -0.00078 2.02981 R16 3.99597 0.00199 0.00000 0.03118 0.03118 4.02715 A1 2.08570 0.00003 0.00000 0.00304 0.00301 2.08871 A2 2.07216 -0.00003 0.00000 0.00105 0.00099 2.07315 A3 1.99898 0.00004 0.00000 0.00316 0.00314 2.00212 A4 2.11091 0.00171 0.00000 0.00840 0.00836 2.11927 A5 2.05453 -0.00089 0.00000 -0.00123 -0.00128 2.05325 A6 2.05424 -0.00082 0.00000 -0.00134 -0.00140 2.05283 A7 1.81025 -0.00017 0.00000 -0.00528 -0.00526 1.80499 A8 2.08475 0.00002 0.00000 0.00170 0.00166 2.08641 A9 2.07129 0.00007 0.00000 0.00453 0.00446 2.07575 A10 1.76128 0.00050 0.00000 -0.00262 -0.00263 1.75865 A11 1.61181 -0.00061 0.00000 -0.00960 -0.00958 1.60223 A12 1.99802 0.00004 0.00000 0.00306 0.00300 2.00102 A13 1.81001 -0.00017 0.00000 -0.00589 -0.00587 1.80415 A14 1.76095 0.00049 0.00000 -0.00343 -0.00344 1.75751 A15 1.61218 -0.00061 0.00000 -0.00862 -0.00861 1.60357 A16 2.08492 0.00004 0.00000 0.00239 0.00234 2.08725 A17 2.07118 0.00006 0.00000 0.00399 0.00392 2.07510 A18 1.99807 0.00004 0.00000 0.00316 0.00310 2.00117 A19 2.11096 0.00172 0.00000 0.00855 0.00851 2.11947 A20 2.05405 -0.00081 0.00000 -0.00151 -0.00157 2.05249 A21 2.05454 -0.00091 0.00000 -0.00129 -0.00134 2.05319 A22 2.08525 0.00003 0.00000 0.00226 0.00224 2.08749 A23 2.07255 -0.00003 0.00000 0.00173 0.00166 2.07420 A24 1.99896 0.00003 0.00000 0.00307 0.00305 2.00202 A25 1.80963 -0.00019 0.00000 -0.00380 -0.00377 1.80586 A26 1.75977 0.00056 0.00000 0.00157 0.00157 1.76134 A27 1.60858 -0.00045 0.00000 -0.01191 -0.01194 1.59664 A28 1.80991 -0.00020 0.00000 -0.00345 -0.00342 1.80648 A29 1.76005 0.00058 0.00000 0.00230 0.00230 1.76234 A30 1.60819 -0.00045 0.00000 -0.01259 -0.01260 1.59559 D1 -3.06572 0.00001 0.00000 -0.00800 -0.00800 -3.07371 D2 -0.30799 -0.00022 0.00000 0.00849 0.00850 -0.29949 D3 0.62278 -0.00008 0.00000 -0.02337 -0.02337 0.59940 D4 -2.90268 -0.00030 0.00000 -0.00689 -0.00688 -2.90956 D5 1.12487 -0.00057 0.00000 0.00232 0.00234 1.12720 D6 3.06569 -0.00005 0.00000 -0.00382 -0.00382 3.06187 D7 -0.62858 0.00024 0.00000 0.01536 0.01539 -0.61319 D8 -1.63292 -0.00033 0.00000 -0.01418 -0.01418 -1.64710 D9 0.30790 0.00019 0.00000 -0.02032 -0.02033 0.28757 D10 2.89681 0.00048 0.00000 -0.00114 -0.00112 2.89569 D11 0.00214 -0.00001 0.00000 0.00411 0.00411 0.00624 D12 2.17024 0.00017 0.00000 0.00293 0.00292 2.17317 D13 -2.09728 0.00014 0.00000 0.00370 0.00368 -2.09361 D14 -2.16602 -0.00018 0.00000 0.00545 0.00546 -2.16056 D15 0.00209 0.00000 0.00000 0.00428 0.00428 0.00636 D16 2.01774 -0.00003 0.00000 0.00504 0.00504 2.02278 D17 2.10161 -0.00016 0.00000 0.00490 0.00492 2.10653 D18 -2.01347 0.00003 0.00000 0.00373 0.00374 -2.00973 D19 0.00219 0.00000 0.00000 0.00450 0.00450 0.00668 D20 -1.12682 0.00057 0.00000 -0.00632 -0.00633 -1.13315 D21 1.63061 0.00034 0.00000 0.00991 0.00992 1.64053 D22 -3.06715 0.00006 0.00000 0.00093 0.00094 -3.06621 D23 -0.30972 -0.00017 0.00000 0.01717 0.01718 -0.29254 D24 0.62689 -0.00023 0.00000 -0.01874 -0.01877 0.60812 D25 -2.89887 -0.00046 0.00000 -0.00251 -0.00252 -2.90139 D26 3.06385 0.00001 0.00000 0.00494 0.00495 3.06880 D27 -0.62480 0.00009 0.00000 0.01989 0.01991 -0.60490 D28 0.30652 0.00022 0.00000 -0.01125 -0.01126 0.29527 D29 2.90106 0.00030 0.00000 0.00370 0.00370 2.90476 D30 -1.12675 0.00059 0.00000 -0.00725 -0.00725 -1.13400 D31 1.63098 0.00037 0.00000 0.00923 0.00924 1.64022 D32 0.00224 -0.00001 0.00000 0.00420 0.00421 0.00645 D33 -2.16580 -0.00021 0.00000 0.00210 0.00212 -2.16368 D34 2.10185 -0.00021 0.00000 0.00154 0.00158 2.10343 D35 2.17055 0.00019 0.00000 0.00671 0.00670 2.17725 D36 0.00251 -0.00001 0.00000 0.00461 0.00461 0.00712 D37 -2.01302 -0.00002 0.00000 0.00405 0.00407 -2.00895 D38 -2.09704 0.00020 0.00000 0.00743 0.00740 -2.08963 D39 2.01811 0.00000 0.00000 0.00533 0.00532 2.02342 D40 0.00258 -0.00001 0.00000 0.00477 0.00477 0.00735 D41 1.12457 -0.00058 0.00000 0.00341 0.00341 1.12798 D42 -1.63276 -0.00037 0.00000 -0.01279 -0.01279 -1.64555 Item Value Threshold Converged? Maximum Force 0.001991 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.020679 0.001800 NO RMS Displacement 0.007401 0.001200 NO Predicted change in Energy=-1.004685D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369877 -2.882010 -0.078975 2 6 0 -1.219558 -1.820370 0.167802 3 6 0 -0.740979 -0.602997 0.612252 4 6 0 0.459238 0.082068 -1.016030 5 6 0 0.333630 -0.926254 -1.951810 6 6 0 0.818149 -2.198023 -1.710613 7 1 0 -0.763980 -3.795573 -0.483244 8 1 0 0.499792 -3.003063 0.539761 9 1 0 -2.186171 -1.833806 -0.305697 10 1 0 -1.417970 0.223355 0.724001 11 1 0 0.098969 -0.587887 1.282025 12 1 0 0.011158 1.039772 -1.204896 13 1 0 1.339417 0.112509 -0.400621 14 1 0 -0.428810 -0.816628 -2.703756 15 1 0 0.645566 -2.976757 -2.429762 16 1 0 1.718897 -2.309039 -1.136086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382004 0.000000 3 C 2.410272 1.381510 0.000000 4 C 3.217338 2.799836 2.135682 0.000000 5 C 2.797752 2.775714 2.798874 1.381367 0.000000 6 C 2.131077 2.797018 3.220355 2.410410 1.382147 7 H 1.073940 2.129046 3.375378 4.100758 3.405059 8 H 1.074157 2.119736 2.702792 3.455454 3.247872 9 H 2.109278 1.076440 2.108578 3.342654 3.143682 10 H 3.374398 2.127331 1.074087 2.563509 3.398481 11 H 2.708346 2.121090 1.074400 2.420679 3.259946 12 H 4.097958 3.402848 2.562504 1.074077 2.127704 13 H 3.462988 3.256913 2.421964 1.074417 2.120572 14 H 3.340471 3.143027 3.337513 2.108246 1.076455 15 H 2.562480 3.400479 4.100133 3.374873 2.128451 16 H 2.410137 3.251682 3.466735 2.705281 2.120487 6 7 8 9 10 6 C 0.000000 7 H 2.561588 0.000000 8 H 2.411145 1.808793 0.000000 9 H 3.336522 2.429542 3.048993 0.000000 10 H 4.097639 4.246990 3.757863 2.425350 0.000000 11 H 3.473563 3.761663 2.558260 3.048777 1.808482 12 H 3.374951 4.949967 4.430249 3.727501 2.535663 13 H 2.706725 4.438943 3.360964 4.028266 2.979974 14 H 2.109382 3.730566 4.020348 3.142237 3.716116 15 H 1.073958 2.538939 2.973215 3.719775 4.944201 16 H 1.074129 2.966591 2.185486 4.020565 4.439919 11 12 13 14 15 11 H 0.000000 12 H 2.973510 0.000000 13 H 2.204668 1.808576 0.000000 14 H 4.027073 2.426185 3.048665 0.000000 15 H 4.447789 4.246795 3.760639 2.428068 0.000000 16 H 3.381389 3.759739 2.559064 3.049184 1.808724 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 1.061928 1.207454 0.181896 2 6 0 1.387875 0.004669 -0.415600 3 6 0 1.071379 -1.202793 0.176377 4 6 0 -1.064291 -1.207180 0.182218 5 6 0 -1.387824 -0.004629 -0.415589 6 6 0 -1.069136 1.203217 0.175914 7 1 0 1.264934 2.128506 -0.331717 8 1 0 1.086545 1.276014 1.253580 9 1 0 1.571495 0.007488 -1.476259 10 1 0 1.272413 -2.118447 -0.347863 11 1 0 1.108234 -1.282145 1.247209 12 1 0 -1.263204 -2.127159 -0.335193 13 1 0 -1.096423 -1.279515 1.253716 14 1 0 -1.570702 -0.008318 -1.476389 15 1 0 -1.273953 2.119611 -0.345294 16 1 0 -1.098928 1.279539 1.246914 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5393439 3.7713694 2.3877615 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0060841085 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602763129 A.U. after 11 cycles Convg = 0.2766D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000600222 -0.000141507 -0.000351509 2 6 0.000410272 -0.000325006 0.001369471 3 6 -0.001055377 0.000251912 0.000125176 4 6 -0.000352252 0.000653281 -0.000831509 5 6 0.001411314 0.000221503 -0.000022710 6 6 -0.000520205 -0.000088115 -0.000524360 7 1 -0.000103207 -0.000097211 0.000264528 8 1 -0.000052991 -0.000105726 0.000158278 9 1 0.000448898 0.000152821 -0.000496367 10 1 -0.000056843 -0.000155023 0.000454347 11 1 0.000321080 0.000019202 -0.000572246 12 1 0.000365160 0.000083096 -0.000194954 13 1 -0.000360865 -0.000320837 0.000365451 14 1 -0.000286563 -0.000283074 0.000525499 15 1 0.000306744 0.000067893 -0.000186694 16 1 0.000125056 0.000066791 -0.000082399 ------------------------------------------------------------------- Cartesian Forces: Max 0.001411314 RMS 0.000458530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000758370 RMS 0.000240922 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16184 0.00609 0.01422 0.01595 0.02057 Eigenvalues --- 0.02317 0.04155 0.04984 0.05327 0.06274 Eigenvalues --- 0.06383 0.06462 0.06656 0.06856 0.07266 Eigenvalues --- 0.07890 0.07931 0.08248 0.08282 0.08684 Eigenvalues --- 0.09915 0.10187 0.14927 0.14994 0.15047 Eigenvalues --- 0.15936 0.19243 0.29369 0.36028 0.36029 Eigenvalues --- 0.36029 0.36049 0.36056 0.36060 0.36060 Eigenvalues --- 0.36159 0.36367 0.37842 0.38430 0.39364 Eigenvalues --- 0.41495 0.483821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R4 R9 R1 1 0.59841 -0.56366 0.19629 0.19628 -0.17907 R12 D28 D2 A28 D22 1 -0.17886 -0.11745 0.11590 -0.11172 -0.11127 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06453 -0.17907 0.00012 -0.16184 2 R2 0.00417 -0.00106 0.00009 0.00609 3 R3 0.00346 -0.00343 0.00000 0.01422 4 R4 -0.06490 0.19629 0.00043 0.01595 5 R5 0.00000 0.00022 -0.00001 0.02057 6 R6 0.58055 -0.56366 -0.00011 0.02317 7 R7 -0.00419 0.00147 0.00000 0.04155 8 R8 -0.00348 -0.00265 -0.00035 0.04984 9 R9 -0.06483 0.19628 0.00002 0.05327 10 R10 -0.00420 0.00148 0.00000 0.06274 11 R11 -0.00348 -0.00266 -0.00024 0.06383 12 R12 0.06491 -0.17886 0.00001 0.06462 13 R13 0.00000 -0.00002 0.00004 0.06656 14 R14 0.00417 -0.00101 0.00003 0.06856 15 R15 0.00346 -0.00342 -0.00001 0.07266 16 R16 -0.57783 0.59841 -0.00002 0.07890 17 A1 -0.04581 0.04155 -0.00020 0.07931 18 A2 -0.02100 0.02959 -0.00022 0.08248 19 A3 -0.01835 0.01099 0.00001 0.08282 20 A4 0.00042 0.02760 0.00000 0.08684 21 A5 -0.01039 -0.01594 -0.00010 0.09915 22 A6 0.00983 -0.00820 0.00004 0.10187 23 A7 -0.10810 0.08344 0.00091 0.14927 24 A8 0.04555 -0.02597 0.00005 0.14994 25 A9 0.02135 -0.02113 0.00075 0.15047 26 A10 -0.04625 0.00175 -0.00001 0.15936 27 A11 -0.00945 0.00788 0.00002 0.19243 28 A12 0.01853 -0.00176 0.00152 0.29369 29 A13 -0.10807 0.08353 -0.00015 0.36028 30 A14 -0.04656 0.00106 0.00001 0.36029 31 A15 -0.00925 0.00850 -0.00005 0.36029 32 A16 0.04590 -0.02545 -0.00004 0.36049 33 A17 0.02091 -0.02167 0.00005 0.36056 34 A18 0.01853 -0.00170 0.00001 0.36060 35 A19 -0.00057 0.02883 0.00000 0.36060 36 A20 0.01026 -0.00870 0.00002 0.36159 37 A21 -0.00980 -0.01653 0.00000 0.36367 38 A22 -0.04612 0.04135 -0.00020 0.37842 39 A23 -0.02080 0.02998 -0.00091 0.38430 40 A24 -0.01836 0.01079 -0.00001 0.39364 41 A25 0.10736 -0.11020 0.00000 0.41495 42 A26 0.04589 -0.01107 -0.00001 0.48382 43 A27 0.01062 -0.03765 0.000001000.00000 44 A28 0.10887 -0.11172 0.000001000.00000 45 A29 0.04605 -0.01062 0.000001000.00000 46 A30 0.00892 -0.03623 0.000001000.00000 47 D1 -0.16622 0.10740 0.000001000.00000 48 D2 -0.16467 0.11590 0.000001000.00000 49 D3 0.01425 -0.06468 0.000001000.00000 50 D4 0.01581 -0.05617 0.000001000.00000 51 D5 -0.05399 0.06110 0.000001000.00000 52 D6 -0.16538 0.10923 0.000001000.00000 53 D7 0.01512 0.00863 0.000001000.00000 54 D8 -0.05148 0.05416 0.000001000.00000 55 D9 -0.16286 0.10229 0.000001000.00000 56 D10 0.01764 0.00169 0.000001000.00000 57 D11 -0.00051 0.00153 0.000001000.00000 58 D12 -0.01150 0.00653 0.000001000.00000 59 D13 -0.00047 0.00684 0.000001000.00000 60 D14 0.01100 -0.00331 0.000001000.00000 61 D15 0.00001 0.00170 0.000001000.00000 62 D16 0.01104 0.00201 0.000001000.00000 63 D17 -0.00007 -0.00351 0.000001000.00000 64 D18 -0.01105 0.00150 0.000001000.00000 65 D19 -0.00002 0.00181 0.000001000.00000 66 D20 0.05565 -0.06364 0.000001000.00000 67 D21 0.05335 -0.05644 0.000001000.00000 68 D22 0.16730 -0.11127 0.000001000.00000 69 D23 0.16500 -0.10406 0.000001000.00000 70 D24 -0.01327 -0.01061 0.000001000.00000 71 D25 -0.01558 -0.00340 0.000001000.00000 72 D26 0.16616 -0.10866 0.000001000.00000 73 D27 -0.01434 0.06313 0.000001000.00000 74 D28 0.16442 -0.11745 0.000001000.00000 75 D29 -0.01608 0.05434 0.000001000.00000 76 D30 -0.05537 0.03591 0.000001000.00000 77 D31 -0.05382 0.04441 0.000001000.00000 78 D32 0.00049 0.00108 0.000001000.00000 79 D33 -0.01156 0.00453 0.000001000.00000 80 D34 -0.00028 0.00295 0.000001000.00000 81 D35 0.01204 -0.00160 0.000001000.00000 82 D36 -0.00001 0.00186 0.000001000.00000 83 D37 0.01127 0.00028 0.000001000.00000 84 D38 0.00116 -0.00017 0.000001000.00000 85 D39 -0.01089 0.00328 0.000001000.00000 86 D40 0.00039 0.00170 0.000001000.00000 87 D41 0.05436 -0.03670 0.000001000.00000 88 D42 0.05262 -0.04549 0.000001000.00000 RFO step: Lambda0=8.337756388D-08 Lambda=-3.76251718D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00286077 RMS(Int)= 0.00000942 Iteration 2 RMS(Cart)= 0.00000906 RMS(Int)= 0.00000426 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61161 -0.00006 0.00000 -0.00008 -0.00008 2.61153 R2 2.02945 0.00002 0.00000 -0.00010 -0.00010 2.02935 R3 2.02986 0.00006 0.00000 0.00014 0.00014 2.03000 R4 2.61068 -0.00004 0.00000 -0.00072 -0.00072 2.60996 R5 2.03418 -0.00019 0.00000 0.00004 0.00004 2.03421 R6 4.03585 0.00058 0.00000 0.01462 0.01462 4.05047 R7 2.02973 -0.00004 0.00000 -0.00027 -0.00027 2.02946 R8 2.03032 -0.00011 0.00000 -0.00041 -0.00041 2.02991 R9 2.61041 -0.00004 0.00000 -0.00084 -0.00084 2.60957 R10 2.02971 -0.00004 0.00000 -0.00030 -0.00030 2.02941 R11 2.03035 -0.00010 0.00000 -0.00037 -0.00037 2.02999 R12 2.61188 -0.00006 0.00000 0.00003 0.00002 2.61190 R13 2.03420 -0.00019 0.00000 0.00003 0.00003 2.03424 R14 2.02949 0.00003 0.00000 -0.00008 -0.00008 2.02941 R15 2.02981 0.00005 0.00000 0.00011 0.00011 2.02992 R16 4.02715 0.00066 0.00000 0.01109 0.01109 4.03824 A1 2.08871 -0.00003 0.00000 0.00042 0.00042 2.08913 A2 2.07315 -0.00005 0.00000 0.00033 0.00033 2.07348 A3 2.00212 -0.00004 0.00000 0.00020 0.00020 2.00232 A4 2.11927 0.00076 0.00000 0.00278 0.00278 2.12205 A5 2.05325 -0.00041 0.00000 -0.00119 -0.00119 2.05206 A6 2.05283 -0.00040 0.00000 -0.00096 -0.00096 2.05187 A7 1.80499 -0.00006 0.00000 -0.00221 -0.00221 1.80278 A8 2.08641 0.00000 0.00000 0.00148 0.00147 2.08789 A9 2.07575 0.00003 0.00000 0.00111 0.00109 2.07685 A10 1.75865 0.00036 0.00000 0.00057 0.00057 1.75922 A11 1.60223 -0.00042 0.00000 -0.00663 -0.00663 1.59559 A12 2.00102 0.00003 0.00000 0.00157 0.00156 2.00258 A13 1.80415 -0.00005 0.00000 -0.00248 -0.00248 1.80167 A14 1.75751 0.00034 0.00000 -0.00007 -0.00007 1.75744 A15 1.60357 -0.00041 0.00000 -0.00602 -0.00602 1.59756 A16 2.08725 0.00001 0.00000 0.00199 0.00198 2.08924 A17 2.07510 0.00001 0.00000 0.00069 0.00067 2.07576 A18 2.00117 0.00003 0.00000 0.00163 0.00162 2.00279 A19 2.11947 0.00076 0.00000 0.00278 0.00278 2.12225 A20 2.05249 -0.00038 0.00000 -0.00089 -0.00089 2.05159 A21 2.05319 -0.00043 0.00000 -0.00119 -0.00119 2.05200 A22 2.08749 -0.00004 0.00000 -0.00004 -0.00004 2.08746 A23 2.07420 -0.00005 0.00000 0.00070 0.00070 2.07490 A24 2.00202 -0.00004 0.00000 0.00012 0.00012 2.00214 A25 1.80586 -0.00006 0.00000 -0.00184 -0.00183 1.80403 A26 1.76134 0.00029 0.00000 0.00016 0.00016 1.76149 A27 1.59664 0.00002 0.00000 -0.00011 -0.00011 1.59653 A28 1.80648 -0.00007 0.00000 -0.00160 -0.00160 1.80488 A29 1.76234 0.00032 0.00000 0.00082 0.00082 1.76316 A30 1.59559 0.00002 0.00000 -0.00068 -0.00068 1.59492 D1 -3.07371 0.00000 0.00000 -0.00304 -0.00304 -3.07676 D2 -0.29949 -0.00026 0.00000 -0.00135 -0.00135 -0.30084 D3 0.59940 0.00028 0.00000 -0.00506 -0.00506 0.59434 D4 -2.90956 0.00002 0.00000 -0.00336 -0.00336 -2.91292 D5 1.12720 -0.00028 0.00000 0.00138 0.00139 1.12859 D6 3.06187 0.00012 0.00000 0.00125 0.00125 3.06312 D7 -0.61319 0.00025 0.00000 0.01024 0.01024 -0.60295 D8 -1.64710 -0.00002 0.00000 -0.00027 -0.00027 -1.64737 D9 0.28757 0.00039 0.00000 -0.00040 -0.00040 0.28716 D10 2.89569 0.00051 0.00000 0.00859 0.00859 2.90428 D11 0.00624 -0.00002 0.00000 0.00238 0.00238 0.00863 D12 2.17317 0.00011 0.00000 0.00357 0.00356 2.17673 D13 -2.09361 0.00009 0.00000 0.00387 0.00387 -2.08974 D14 -2.16056 -0.00015 0.00000 0.00138 0.00139 -2.15917 D15 0.00636 -0.00001 0.00000 0.00257 0.00257 0.00894 D16 2.02278 -0.00003 0.00000 0.00288 0.00287 2.02565 D17 2.10653 -0.00013 0.00000 0.00120 0.00121 2.10774 D18 -2.00973 0.00001 0.00000 0.00239 0.00239 -2.00734 D19 0.00668 -0.00001 0.00000 0.00269 0.00269 0.00937 D20 -1.13315 0.00030 0.00000 -0.00367 -0.00367 -1.13682 D21 1.64053 0.00004 0.00000 -0.00183 -0.00183 1.63869 D22 -3.06621 -0.00010 0.00000 -0.00278 -0.00278 -3.06899 D23 -0.29254 -0.00035 0.00000 -0.00094 -0.00094 -0.29348 D24 0.60812 -0.00022 0.00000 -0.01209 -0.01210 0.59603 D25 -2.90139 -0.00047 0.00000 -0.01026 -0.01026 -2.91165 D26 3.06880 0.00004 0.00000 0.00163 0.00163 3.07043 D27 -0.60490 -0.00025 0.00000 0.00328 0.00328 -0.60162 D28 0.29527 0.00029 0.00000 -0.00027 -0.00027 0.29499 D29 2.90476 0.00000 0.00000 0.00138 0.00138 2.90614 D30 -1.13400 0.00031 0.00000 -0.00394 -0.00394 -1.13794 D31 1.64022 0.00004 0.00000 -0.00224 -0.00224 1.63798 D32 0.00645 -0.00002 0.00000 0.00237 0.00237 0.00882 D33 -2.16368 -0.00008 0.00000 0.00270 0.00270 -2.16098 D34 2.10343 -0.00008 0.00000 0.00263 0.00263 2.10606 D35 2.17725 0.00004 0.00000 0.00217 0.00217 2.17942 D36 0.00712 -0.00002 0.00000 0.00250 0.00250 0.00962 D37 -2.00895 -0.00002 0.00000 0.00243 0.00243 -2.00653 D38 -2.08963 0.00004 0.00000 0.00236 0.00236 -2.08727 D39 2.02342 -0.00002 0.00000 0.00270 0.00270 2.02612 D40 0.00735 -0.00002 0.00000 0.00263 0.00263 0.00997 D41 1.12798 -0.00029 0.00000 0.00175 0.00175 1.12973 D42 -1.64555 -0.00004 0.00000 -0.00015 -0.00015 -1.64571 Item Value Threshold Converged? Maximum Force 0.000758 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.008112 0.001800 NO RMS Displacement 0.002863 0.001200 NO Predicted change in Energy=-1.878519D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370321 -2.883274 -0.076122 2 6 0 -1.219507 -1.820797 0.168517 3 6 0 -0.744592 -0.603082 0.614776 4 6 0 0.461853 0.083803 -1.018296 5 6 0 0.334267 -0.925688 -1.951892 6 6 0 0.819246 -2.197862 -1.713704 7 1 0 -0.764274 -3.797338 -0.479260 8 1 0 0.500030 -3.003142 0.542014 9 1 0 -2.185065 -1.834861 -0.307156 10 1 0 -1.422175 0.222726 0.725578 11 1 0 0.098531 -0.585176 1.280130 12 1 0 0.015451 1.042239 -1.206508 13 1 0 1.338221 0.109921 -0.397611 14 1 0 -0.429627 -0.816101 -2.702390 15 1 0 0.645012 -2.975435 -2.433648 16 1 0 1.720423 -2.310632 -1.140079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381963 0.000000 3 C 2.411782 1.381130 0.000000 4 C 3.222383 2.804104 2.143418 0.000000 5 C 2.801268 2.776971 2.802819 1.380924 0.000000 6 C 2.136945 2.800258 3.226566 2.411912 1.382160 7 H 1.073887 2.129218 3.376474 4.105753 3.409078 8 H 1.074231 2.119964 2.704564 3.459083 3.250056 9 H 2.108517 1.076460 2.107653 3.345619 3.143054 10 H 3.375848 2.127763 1.073943 2.570984 3.401880 11 H 2.709334 2.121241 1.074185 2.421218 3.258448 12 H 4.103199 3.407755 2.569401 1.073917 2.128374 13 H 3.461457 3.254250 2.423099 1.074222 2.120424 14 H 3.342753 3.142519 3.338887 2.107306 1.076471 15 H 2.568526 3.403069 4.105112 3.375753 2.128407 16 H 2.414774 3.255080 3.474412 2.707794 2.120976 6 7 8 9 10 6 C 0.000000 7 H 2.567043 0.000000 8 H 2.416327 1.808927 0.000000 9 H 3.337070 2.428906 3.048886 0.000000 10 H 4.102842 4.247986 3.759626 2.425325 0.000000 11 H 3.476094 3.762695 2.559799 3.048934 1.809082 12 H 3.376624 4.955640 4.433650 3.732132 2.543881 13 H 2.706898 4.437773 3.358067 4.025407 2.982292 14 H 2.108660 3.733907 4.021637 3.139519 3.716890 15 H 1.073917 2.545828 2.979321 3.719169 4.947949 16 H 1.074189 2.969966 2.190517 4.021561 4.446852 11 12 13 14 15 11 H 0.000000 12 H 2.973004 0.000000 13 H 2.198819 1.809213 0.000000 14 H 4.024020 2.426764 3.048739 0.000000 15 H 4.450183 4.247814 3.761038 2.426890 0.000000 16 H 3.386021 3.762058 2.560549 3.049123 1.808810 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 1.063372 1.209113 0.182890 2 6 0 1.388512 0.006453 -0.415200 3 6 0 1.076724 -1.202619 0.175100 4 6 0 -1.066670 -1.208876 0.183175 5 6 0 -1.388428 -0.006643 -0.415205 6 6 0 -1.073549 1.203011 0.174673 7 1 0 1.266264 2.130455 -0.330137 8 1 0 1.086697 1.277098 1.254714 9 1 0 1.570071 0.010607 -1.476230 10 1 0 1.278583 -2.117467 -0.349935 11 1 0 1.107627 -1.282600 1.245857 12 1 0 -1.265206 -2.129829 -0.332312 13 1 0 -1.091171 -1.278975 1.254827 14 1 0 -1.569371 -0.011375 -1.476349 15 1 0 -1.279466 2.117930 -0.348604 16 1 0 -1.103797 1.281526 1.245561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355678 3.7599235 2.3818937 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8517049873 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602789364 A.U. after 10 cycles Convg = 0.7040D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201789 0.000126864 -0.000858102 2 6 0.000100631 0.000235076 0.001311528 3 6 -0.000807957 -0.000303953 -0.000182704 4 6 -0.000317925 -0.000027778 -0.000833883 5 6 0.001061516 0.000733560 -0.000021167 6 6 -0.000748818 -0.000410680 0.000384083 7 1 -0.000102467 -0.000057209 0.000179851 8 1 -0.000095601 -0.000117375 0.000131903 9 1 0.000342890 0.000110193 -0.000329896 10 1 -0.000063193 -0.000121889 0.000367272 11 1 0.000175045 -0.000029781 -0.000273521 12 1 0.000257479 0.000059754 -0.000189990 13 1 -0.000150575 -0.000134360 0.000171631 14 1 -0.000176527 -0.000191333 0.000391354 15 1 0.000237255 0.000045467 -0.000141505 16 1 0.000086458 0.000083445 -0.000106855 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311528 RMS 0.000402675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000595898 RMS 0.000172401 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16417 0.00717 0.01426 0.01694 0.02056 Eigenvalues --- 0.02619 0.04136 0.04964 0.05316 0.06274 Eigenvalues --- 0.06290 0.06456 0.06640 0.06877 0.07285 Eigenvalues --- 0.07883 0.07891 0.08226 0.08282 0.08692 Eigenvalues --- 0.09904 0.10210 0.14407 0.15007 0.15018 Eigenvalues --- 0.15901 0.19241 0.28759 0.36026 0.36029 Eigenvalues --- 0.36029 0.36048 0.36055 0.36060 0.36060 Eigenvalues --- 0.36162 0.36367 0.37792 0.38270 0.39373 Eigenvalues --- 0.41504 0.484781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R4 R12 1 0.61305 -0.55113 -0.20133 -0.20090 0.17638 R1 D1 D2 D26 D28 1 0.17625 -0.11495 -0.11407 0.11173 0.11061 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06456 0.17625 0.00075 -0.16417 2 R2 0.00418 0.00073 0.00004 0.00717 3 R3 0.00347 0.00379 0.00000 0.01426 4 R4 -0.06490 -0.20090 0.00026 0.01694 5 R5 0.00000 -0.00103 -0.00001 0.02056 6 R6 0.58080 0.61305 0.00009 0.02619 7 R7 -0.00419 -0.00236 0.00000 0.04136 8 R8 -0.00348 0.00155 0.00027 0.04964 9 R9 -0.06480 -0.20133 0.00002 0.05316 10 R10 -0.00419 -0.00248 -0.00014 0.06274 11 R11 -0.00348 0.00170 -0.00004 0.06290 12 R12 0.06496 0.17638 0.00000 0.06456 13 R13 0.00000 -0.00083 0.00003 0.06640 14 R14 0.00417 0.00078 -0.00013 0.06877 15 R15 0.00347 0.00367 -0.00006 0.07285 16 R16 -0.57761 -0.55113 -0.00005 0.07883 17 A1 -0.04571 -0.04026 -0.00011 0.07891 18 A2 -0.02084 -0.02690 -0.00004 0.08226 19 A3 -0.01828 -0.00904 0.00001 0.08282 20 A4 0.00057 -0.01703 0.00000 0.08692 21 A5 -0.01044 0.01172 -0.00016 0.09904 22 A6 0.00978 0.00517 -0.00005 0.10210 23 A7 -0.10827 -0.08946 0.00073 0.14407 24 A8 0.04523 0.02873 -0.00002 0.15007 25 A9 0.02060 0.02455 0.00008 0.15018 26 A10 -0.04610 0.00276 0.00000 0.15901 27 A11 -0.00921 -0.03097 0.00002 0.19241 28 A12 0.01808 0.00694 0.00084 0.28759 29 A13 -0.10825 -0.09043 -0.00005 0.36026 30 A14 -0.04640 0.00122 0.00000 0.36029 31 A15 -0.00900 -0.02955 0.00000 0.36029 32 A16 0.04559 0.02995 -0.00002 0.36048 33 A17 0.02010 0.02362 0.00005 0.36055 34 A18 0.01808 0.00706 0.00000 0.36060 35 A19 -0.00069 -0.01849 0.00000 0.36060 36 A20 0.01035 0.00610 0.00000 0.36162 37 A21 -0.00972 0.01225 0.00000 0.36367 38 A22 -0.04600 -0.04161 -0.00059 0.37792 39 A23 -0.02071 -0.02607 -0.00033 0.38270 40 A24 -0.01829 -0.00910 0.00000 0.39373 41 A25 0.10723 0.10390 0.00000 0.41504 42 A26 0.04596 0.01165 -0.00034 0.48478 43 A27 0.01066 0.03251 0.000001000.00000 44 A28 0.10871 0.10601 0.000001000.00000 45 A29 0.04612 0.01352 0.000001000.00000 46 A30 0.00898 0.02927 0.000001000.00000 47 D1 -0.16648 -0.11495 0.000001000.00000 48 D2 -0.16480 -0.11407 0.000001000.00000 49 D3 0.01409 0.04512 0.000001000.00000 50 D4 0.01578 0.04600 0.000001000.00000 51 D5 -0.05359 -0.05771 0.000001000.00000 52 D6 -0.16526 -0.10328 0.000001000.00000 53 D7 0.01552 0.02471 0.000001000.00000 54 D8 -0.05124 -0.05990 0.000001000.00000 55 D9 -0.16291 -0.10547 0.000001000.00000 56 D10 0.01788 0.02252 0.000001000.00000 57 D11 -0.00062 0.00606 0.000001000.00000 58 D12 -0.01173 0.00434 0.000001000.00000 59 D13 -0.00077 0.00515 0.000001000.00000 60 D14 0.01115 0.00831 0.000001000.00000 61 D15 0.00004 0.00659 0.000001000.00000 62 D16 0.01099 0.00741 0.000001000.00000 63 D17 0.00013 0.00779 0.000001000.00000 64 D18 -0.01098 0.00607 0.000001000.00000 65 D19 -0.00002 0.00689 0.000001000.00000 66 D20 0.05519 0.05286 0.000001000.00000 67 D21 0.05307 0.05522 0.000001000.00000 68 D22 0.16719 0.10055 0.000001000.00000 69 D23 0.16506 0.10291 0.000001000.00000 70 D24 -0.01370 -0.02863 0.000001000.00000 71 D25 -0.01582 -0.02627 0.000001000.00000 72 D26 0.16643 0.11173 0.000001000.00000 73 D27 -0.01415 -0.04919 0.000001000.00000 74 D28 0.16453 0.11061 0.000001000.00000 75 D29 -0.01604 -0.05032 0.000001000.00000 76 D30 -0.05557 -0.04652 0.000001000.00000 77 D31 -0.05388 -0.04564 0.000001000.00000 78 D32 0.00059 0.00665 0.000001000.00000 79 D33 -0.01147 0.00458 0.000001000.00000 80 D34 -0.00027 0.00564 0.000001000.00000 81 D35 0.01203 0.00837 0.000001000.00000 82 D36 -0.00003 0.00629 0.000001000.00000 83 D37 0.01117 0.00735 0.000001000.00000 84 D38 0.00125 0.00786 0.000001000.00000 85 D39 -0.01081 0.00578 0.000001000.00000 86 D40 0.00039 0.00684 0.000001000.00000 87 D41 0.05462 0.04031 0.000001000.00000 88 D42 0.05273 0.03919 0.000001000.00000 RFO step: Lambda0=3.437095484D-06 Lambda=-1.47690645D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00175356 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61153 0.00010 0.00000 -0.00080 -0.00080 2.61073 R2 2.02935 0.00002 0.00000 0.00002 0.00002 2.02937 R3 2.03000 0.00001 0.00000 0.00004 0.00004 2.03004 R4 2.60996 -0.00053 0.00000 -0.00003 -0.00003 2.60993 R5 2.03421 -0.00016 0.00000 -0.00011 -0.00011 2.03410 R6 4.05047 0.00060 0.00000 0.00154 0.00154 4.05201 R7 2.02946 -0.00002 0.00000 -0.00011 -0.00011 2.02935 R8 2.02991 -0.00003 0.00000 -0.00016 -0.00016 2.02975 R9 2.60957 -0.00053 0.00000 -0.00008 -0.00008 2.60949 R10 2.02941 -0.00002 0.00000 -0.00013 -0.00013 2.02928 R11 2.02999 -0.00003 0.00000 -0.00014 -0.00014 2.02985 R12 2.61190 0.00010 0.00000 -0.00074 -0.00074 2.61117 R13 2.03424 -0.00017 0.00000 -0.00012 -0.00012 2.03411 R14 2.02941 0.00002 0.00000 0.00004 0.00004 2.02945 R15 2.02992 0.00001 0.00000 0.00002 0.00002 2.02994 R16 4.03824 -0.00014 0.00000 0.00660 0.00660 4.04484 A1 2.08913 -0.00005 0.00000 0.00018 0.00018 2.08931 A2 2.07348 -0.00005 0.00000 0.00036 0.00036 2.07384 A3 2.00232 -0.00002 0.00000 0.00003 0.00003 2.00235 A4 2.12205 0.00036 0.00000 0.00122 0.00122 2.12326 A5 2.05206 -0.00021 0.00000 -0.00112 -0.00112 2.05094 A6 2.05187 -0.00020 0.00000 -0.00064 -0.00064 2.05123 A7 1.80278 -0.00004 0.00000 -0.00011 -0.00011 1.80267 A8 2.08789 -0.00003 0.00000 0.00046 0.00046 2.08835 A9 2.07685 0.00000 0.00000 -0.00044 -0.00045 2.07640 A10 1.75922 0.00029 0.00000 0.00240 0.00240 1.76163 A11 1.59559 -0.00022 0.00000 -0.00338 -0.00338 1.59221 A12 2.00258 0.00001 0.00000 0.00045 0.00046 2.00304 A13 1.80167 -0.00003 0.00000 -0.00018 -0.00018 1.80148 A14 1.75744 0.00028 0.00000 0.00198 0.00198 1.75942 A15 1.59756 -0.00022 0.00000 -0.00307 -0.00307 1.59449 A16 2.08924 -0.00002 0.00000 0.00076 0.00076 2.09000 A17 2.07576 -0.00001 0.00000 -0.00070 -0.00070 2.07506 A18 2.00279 0.00001 0.00000 0.00049 0.00049 2.00328 A19 2.12225 0.00036 0.00000 0.00117 0.00117 2.12343 A20 2.05159 -0.00019 0.00000 -0.00051 -0.00051 2.05109 A21 2.05200 -0.00023 0.00000 -0.00113 -0.00113 2.05086 A22 2.08746 -0.00005 0.00000 -0.00001 -0.00001 2.08745 A23 2.07490 -0.00005 0.00000 0.00049 0.00049 2.07539 A24 2.00214 -0.00002 0.00000 -0.00002 -0.00002 2.00212 A25 1.80403 0.00006 0.00000 -0.00113 -0.00113 1.80290 A26 1.76149 0.00016 0.00000 -0.00045 -0.00045 1.76104 A27 1.59653 0.00003 0.00000 0.00055 0.00055 1.59708 A28 1.80488 0.00005 0.00000 -0.00103 -0.00103 1.80385 A29 1.76316 0.00018 0.00000 -0.00001 -0.00001 1.76315 A30 1.59492 0.00002 0.00000 0.00021 0.00021 1.59513 D1 -3.07676 -0.00001 0.00000 0.00053 0.00053 -3.07622 D2 -0.30084 -0.00023 0.00000 -0.00129 -0.00129 -0.30213 D3 0.59434 0.00026 0.00000 -0.00065 -0.00065 0.59369 D4 -2.91292 0.00005 0.00000 -0.00247 -0.00247 -2.91540 D5 1.12859 -0.00023 0.00000 0.00047 0.00047 1.12906 D6 3.06312 0.00010 0.00000 0.00360 0.00360 3.06672 D7 -0.60295 0.00006 0.00000 0.00471 0.00471 -0.59824 D8 -1.64737 -0.00001 0.00000 0.00239 0.00239 -1.64498 D9 0.28716 0.00031 0.00000 0.00551 0.00551 0.29268 D10 2.90428 0.00028 0.00000 0.00663 0.00663 2.91091 D11 0.00863 -0.00003 0.00000 0.00082 0.00082 0.00944 D12 2.17673 0.00006 0.00000 0.00240 0.00240 2.17913 D13 -2.08974 0.00005 0.00000 0.00246 0.00246 -2.08728 D14 -2.15917 -0.00010 0.00000 -0.00064 -0.00064 -2.15981 D15 0.00894 -0.00002 0.00000 0.00094 0.00094 0.00988 D16 2.02565 -0.00003 0.00000 0.00100 0.00100 2.02665 D17 2.10774 -0.00010 0.00000 -0.00064 -0.00063 2.10711 D18 -2.00734 -0.00002 0.00000 0.00095 0.00095 -2.00639 D19 0.00937 -0.00002 0.00000 0.00100 0.00100 0.01038 D20 -1.13682 0.00026 0.00000 -0.00124 -0.00124 -1.13805 D21 1.63869 0.00004 0.00000 -0.00293 -0.00293 1.63577 D22 -3.06899 -0.00006 0.00000 -0.00392 -0.00392 -3.07291 D23 -0.29348 -0.00028 0.00000 -0.00561 -0.00562 -0.29909 D24 0.59603 -0.00003 0.00000 -0.00522 -0.00522 0.59081 D25 -2.91165 -0.00025 0.00000 -0.00691 -0.00691 -2.91856 D26 3.07043 0.00004 0.00000 -0.00072 -0.00072 3.06970 D27 -0.60162 -0.00023 0.00000 0.00022 0.00022 -0.60139 D28 0.29499 0.00025 0.00000 0.00084 0.00084 0.29584 D29 2.90614 -0.00002 0.00000 0.00179 0.00179 2.90793 D30 -1.13794 0.00021 0.00000 -0.00074 -0.00074 -1.13868 D31 1.63798 -0.00001 0.00000 -0.00256 -0.00257 1.63541 D32 0.00882 -0.00003 0.00000 0.00077 0.00077 0.00959 D33 -2.16098 -0.00006 0.00000 0.00119 0.00119 -2.15979 D34 2.10606 -0.00007 0.00000 0.00116 0.00116 2.10722 D35 2.17942 0.00001 0.00000 0.00032 0.00032 2.17974 D36 0.00962 -0.00003 0.00000 0.00075 0.00075 0.01037 D37 -2.00653 -0.00003 0.00000 0.00072 0.00072 -2.00580 D38 -2.08727 0.00001 0.00000 0.00042 0.00042 -2.08685 D39 2.02612 -0.00003 0.00000 0.00085 0.00085 2.02697 D40 0.00997 -0.00003 0.00000 0.00082 0.00082 0.01079 D41 1.12973 -0.00019 0.00000 0.00002 0.00002 1.12975 D42 -1.64571 0.00002 0.00000 0.00159 0.00159 -1.64412 Item Value Threshold Converged? Maximum Force 0.000596 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.004907 0.001800 NO RMS Displacement 0.001754 0.001200 NO Predicted change in Energy=-5.665153D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370798 -2.883699 -0.074376 2 6 0 -1.219321 -1.820925 0.168890 3 6 0 -0.745642 -0.602611 0.614778 4 6 0 0.461865 0.084287 -1.018571 5 6 0 0.334588 -0.925503 -1.951820 6 6 0 0.820114 -2.197327 -1.715136 7 1 0 -0.764701 -3.797707 -0.477720 8 1 0 0.499450 -3.003644 0.543923 9 1 0 -2.183533 -1.834955 -0.309374 10 1 0 -1.424039 0.222192 0.727515 11 1 0 0.099402 -0.583980 1.277533 12 1 0 0.017938 1.043627 -1.207647 13 1 0 1.336491 0.107882 -0.395458 14 1 0 -0.430989 -0.817025 -2.700670 15 1 0 0.644942 -2.974565 -2.435245 16 1 0 1.721703 -2.310746 -1.142272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381541 0.000000 3 C 2.412219 1.381115 0.000000 4 C 3.223938 2.804690 2.144233 0.000000 5 C 2.803015 2.777377 2.803316 1.380880 0.000000 6 C 2.140436 2.801879 3.228499 2.412324 1.381771 7 H 1.073898 2.128955 3.376767 4.106929 3.410420 8 H 1.074250 2.119823 2.705593 3.460942 3.251859 9 H 2.107391 1.076401 2.107192 3.344336 3.140966 10 H 3.376226 2.127980 1.073886 2.573805 3.404234 11 H 2.708773 2.120885 1.074100 2.418689 3.255867 12 H 4.106008 3.410473 2.571845 1.073850 2.128740 13 H 3.459405 3.251301 2.420879 1.074149 2.119896 14 H 3.342481 3.140646 3.337241 2.106896 1.076407 15 H 2.571709 3.404098 4.106401 3.375953 2.128068 16 H 2.418106 3.257099 3.477462 2.709000 2.120933 6 7 8 9 10 6 C 0.000000 7 H 2.569835 0.000000 8 H 2.419983 1.808969 0.000000 9 H 3.336072 2.427720 3.048336 0.000000 10 H 4.105708 4.248165 3.760257 2.425659 0.000000 11 H 3.475396 3.762396 2.559882 3.048771 1.809227 12 H 3.377101 4.958209 4.436243 3.733578 2.549295 13 H 2.705953 4.435696 3.356288 4.021517 2.982392 14 H 2.107551 3.733274 4.021742 3.134627 3.717334 15 H 1.073938 2.548836 2.982861 3.717299 4.950050 16 H 1.074197 2.972354 2.194827 4.021314 4.450570 11 12 13 14 15 11 H 0.000000 12 H 2.971845 0.000000 13 H 2.192707 1.809379 0.000000 14 H 4.020165 2.427484 3.048515 0.000000 15 H 4.449408 4.248058 3.760379 2.425501 0.000000 16 H 3.386597 3.762833 2.560446 3.048588 1.808825 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 1.064566 1.209594 0.183230 2 6 0 1.388710 0.007157 -0.414878 3 6 0 1.077693 -1.202574 0.174442 4 6 0 -1.066510 -1.209557 0.183280 5 6 0 -1.388629 -0.007363 -0.414884 6 6 0 -1.075840 1.202733 0.174286 7 1 0 1.266833 2.130928 -0.330081 8 1 0 1.088097 1.277831 1.255052 9 1 0 1.567491 0.012067 -1.476316 10 1 0 1.282201 -2.117163 -0.349901 11 1 0 1.105365 -1.281974 1.245245 12 1 0 -1.266984 -2.130950 -0.330528 13 1 0 -1.087316 -1.277995 1.255044 14 1 0 -1.567043 -0.012073 -1.476392 15 1 0 -1.281886 2.117037 -0.350055 16 1 0 -1.106702 1.282357 1.245084 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349069 3.7566817 2.3801859 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8167230912 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602795445 A.U. after 10 cycles Convg = 0.3357D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000358315 0.000060424 -0.000775897 2 6 -0.000071492 0.000262196 0.000940773 3 6 -0.000413251 -0.000277895 -0.000291167 4 6 -0.000279445 -0.000205148 -0.000451189 5 6 0.000686600 0.000620662 -0.000112198 6 6 -0.000591433 -0.000461961 0.000465533 7 1 -0.000082649 -0.000016249 0.000134743 8 1 -0.000030747 -0.000081160 0.000037415 9 1 0.000163931 0.000084225 -0.000151020 10 1 -0.000027994 -0.000055001 0.000227281 11 1 0.000012757 -0.000054425 0.000008852 12 1 0.000128447 0.000031069 -0.000128878 13 1 0.000027066 0.000053429 -0.000012241 14 1 -0.000092250 -0.000054844 0.000204692 15 1 0.000188996 0.000040609 -0.000081637 16 1 0.000023149 0.000054070 -0.000015061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940773 RMS 0.000298860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000453673 RMS 0.000118208 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16154 0.00840 0.01426 0.01674 0.02057 Eigenvalues --- 0.02795 0.04127 0.04440 0.05311 0.06108 Eigenvalues --- 0.06295 0.06456 0.06634 0.07038 0.07283 Eigenvalues --- 0.07860 0.07880 0.08280 0.08289 0.08696 Eigenvalues --- 0.09832 0.10216 0.13563 0.15001 0.15011 Eigenvalues --- 0.15891 0.19243 0.27746 0.36022 0.36029 Eigenvalues --- 0.36029 0.36047 0.36054 0.36060 0.36060 Eigenvalues --- 0.36163 0.36367 0.37572 0.38177 0.39376 Eigenvalues --- 0.41508 0.485931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R4 R12 1 0.64074 -0.50381 -0.20306 -0.20203 0.17368 R1 D2 D28 D1 D26 1 0.17294 -0.13071 0.12059 -0.11549 0.10816 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06452 0.17294 0.00072 -0.16154 2 R2 0.00417 0.00072 -0.00001 0.00840 3 R3 0.00346 0.00443 -0.00001 0.01426 4 R4 -0.06496 -0.20203 0.00008 0.01674 5 R5 0.00000 -0.00098 0.00000 0.02057 6 R6 0.58042 0.64074 -0.00013 0.02795 7 R7 -0.00420 -0.00339 0.00001 0.04127 8 R8 -0.00349 0.00017 0.00011 0.04440 9 R9 -0.06485 -0.20306 0.00001 0.05311 10 R10 -0.00420 -0.00367 0.00005 0.06108 11 R11 -0.00349 0.00051 0.00000 0.06295 12 R12 0.06492 0.17368 0.00000 0.06456 13 R13 0.00000 -0.00084 0.00002 0.06634 14 R14 0.00417 0.00092 -0.00021 0.07038 15 R15 0.00346 0.00417 0.00001 0.07283 16 R16 -0.57802 -0.50381 -0.00009 0.07860 17 A1 -0.04561 -0.03933 -0.00001 0.07880 18 A2 -0.02077 -0.02402 0.00004 0.08280 19 A3 -0.01824 -0.00964 -0.00009 0.08289 20 A4 0.00054 -0.00803 0.00000 0.08696 21 A5 -0.01045 0.00260 -0.00008 0.09832 22 A6 0.00972 0.00039 -0.00005 0.10216 23 A7 -0.10798 -0.09375 0.00048 0.13563 24 A8 0.04538 0.03615 0.00000 0.15001 25 A9 0.02037 0.02093 -0.00001 0.15011 26 A10 -0.04608 0.02233 -0.00001 0.15891 27 A11 -0.00955 -0.06597 0.00001 0.19243 28 A12 0.01800 0.01206 0.00042 0.27746 29 A13 -0.10797 -0.09579 0.00000 0.36022 30 A14 -0.04637 0.01655 0.00000 0.36029 31 A15 -0.00934 -0.06114 0.00000 0.36029 32 A16 0.04573 0.04058 0.00000 0.36047 33 A17 0.01986 0.01729 0.00001 0.36054 34 A18 0.01799 0.01254 0.00000 0.36060 35 A19 -0.00080 -0.01000 0.00000 0.36060 36 A20 0.01033 0.00237 0.00002 0.36163 37 A21 -0.00969 0.00336 0.00000 0.36367 38 A22 -0.04592 -0.04283 -0.00042 0.37572 39 A23 -0.02065 -0.02167 0.00008 0.38177 40 A24 -0.01826 -0.01021 0.00000 0.39376 41 A25 0.10756 0.09476 0.00000 0.41508 42 A26 0.04595 0.00665 -0.00013 0.48593 43 A27 0.01029 0.04146 0.000001000.00000 44 A28 0.10903 0.09823 0.000001000.00000 45 A29 0.04611 0.01298 0.000001000.00000 46 A30 0.00862 0.03456 0.000001000.00000 47 D1 -0.16605 -0.11549 0.000001000.00000 48 D2 -0.16467 -0.13071 0.000001000.00000 49 D3 0.01460 0.03855 0.000001000.00000 50 D4 0.01598 0.02333 0.000001000.00000 51 D5 -0.05416 -0.05282 0.000001000.00000 52 D6 -0.16571 -0.07368 0.000001000.00000 53 D7 0.01508 0.07480 0.000001000.00000 54 D8 -0.05150 -0.03804 0.000001000.00000 55 D9 -0.16305 -0.05890 0.000001000.00000 56 D10 0.01775 0.08958 0.000001000.00000 57 D11 -0.00065 0.01678 0.000001000.00000 58 D12 -0.01186 0.03075 0.000001000.00000 59 D13 -0.00096 0.03192 0.000001000.00000 60 D14 0.01127 0.00467 0.000001000.00000 61 D15 0.00006 0.01865 0.000001000.00000 62 D16 0.01096 0.01982 0.000001000.00000 63 D17 0.00031 0.00451 0.000001000.00000 64 D18 -0.01091 0.01849 0.000001000.00000 65 D19 0.00000 0.01966 0.000001000.00000 66 D20 0.05574 0.03792 0.000001000.00000 67 D21 0.05331 0.02569 0.000001000.00000 68 D22 0.16765 0.06546 0.000001000.00000 69 D23 0.16522 0.05322 0.000001000.00000 70 D24 -0.01326 -0.08618 0.000001000.00000 71 D25 -0.01569 -0.09841 0.000001000.00000 72 D26 0.16598 0.10816 0.000001000.00000 73 D27 -0.01466 -0.04920 0.000001000.00000 74 D28 0.16439 0.12059 0.000001000.00000 75 D29 -0.01625 -0.03677 0.000001000.00000 76 D30 -0.05490 -0.05928 0.000001000.00000 77 D31 -0.05352 -0.07450 0.000001000.00000 78 D32 0.00064 0.01694 0.000001000.00000 79 D33 -0.01149 0.01962 0.000001000.00000 80 D34 -0.00024 0.02068 0.000001000.00000 81 D35 0.01209 0.01382 0.000001000.00000 82 D36 -0.00003 0.01650 0.000001000.00000 83 D37 0.01121 0.01757 0.000001000.00000 84 D38 0.00128 0.01412 0.000001000.00000 85 D39 -0.01085 0.01680 0.000001000.00000 86 D40 0.00039 0.01786 0.000001000.00000 87 D41 0.05396 0.04347 0.000001000.00000 88 D42 0.05237 0.05589 0.000001000.00000 RFO step: Lambda0=3.198062085D-06 Lambda=-5.15420299D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070158 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61073 0.00022 0.00000 -0.00018 -0.00018 2.61056 R2 2.02937 -0.00001 0.00000 0.00000 0.00000 2.02937 R3 2.03004 0.00001 0.00000 0.00002 0.00002 2.03006 R4 2.60993 -0.00040 0.00000 0.00047 0.00047 2.61040 R5 2.03410 -0.00008 0.00000 0.00001 0.00001 2.03412 R6 4.05201 0.00045 0.00000 -0.00370 -0.00370 4.04832 R7 2.02935 0.00000 0.00000 0.00003 0.00003 2.02938 R8 2.02975 0.00001 0.00000 0.00007 0.00007 2.02982 R9 2.60949 -0.00040 0.00000 0.00050 0.00050 2.60999 R10 2.02928 0.00000 0.00000 0.00003 0.00003 2.02931 R11 2.02985 0.00002 0.00000 0.00007 0.00007 2.02992 R12 2.61117 0.00021 0.00000 -0.00021 -0.00021 2.61096 R13 2.03411 -0.00008 0.00000 0.00001 0.00001 2.03413 R14 2.02945 -0.00001 0.00000 0.00000 0.00000 2.02945 R15 2.02994 0.00001 0.00000 0.00002 0.00002 2.02996 R16 4.04484 -0.00028 0.00000 0.00084 0.00084 4.04568 A1 2.08931 -0.00005 0.00000 -0.00007 -0.00007 2.08923 A2 2.07384 -0.00002 0.00000 0.00024 0.00024 2.07408 A3 2.00235 -0.00001 0.00000 -0.00015 -0.00015 2.00220 A4 2.12326 0.00016 0.00000 -0.00005 -0.00005 2.12321 A5 2.05094 -0.00009 0.00000 -0.00027 -0.00027 2.05067 A6 2.05123 -0.00011 0.00000 -0.00039 -0.00039 2.05084 A7 1.80267 -0.00002 0.00000 0.00085 0.00085 1.80352 A8 2.08835 -0.00003 0.00000 -0.00026 -0.00026 2.08809 A9 2.07640 -0.00002 0.00000 -0.00075 -0.00075 2.07565 A10 1.76163 0.00018 0.00000 0.00146 0.00146 1.76309 A11 1.59221 -0.00004 0.00000 0.00072 0.00072 1.59293 A12 2.00304 -0.00002 0.00000 -0.00054 -0.00055 2.00249 A13 1.80148 0.00000 0.00000 0.00097 0.00097 1.80246 A14 1.75942 0.00018 0.00000 0.00152 0.00152 1.76094 A15 1.59449 -0.00005 0.00000 0.00058 0.00058 1.59507 A16 2.09000 -0.00003 0.00000 -0.00033 -0.00033 2.08967 A17 2.07506 -0.00002 0.00000 -0.00069 -0.00069 2.07438 A18 2.00328 -0.00002 0.00000 -0.00056 -0.00056 2.00272 A19 2.12343 0.00015 0.00000 -0.00011 -0.00011 2.12332 A20 2.05109 -0.00011 0.00000 -0.00030 -0.00030 2.05079 A21 2.05086 -0.00009 0.00000 -0.00027 -0.00027 2.05059 A22 2.08745 -0.00005 0.00000 0.00007 0.00007 2.08752 A23 2.07539 -0.00002 0.00000 0.00010 0.00010 2.07549 A24 2.00212 -0.00001 0.00000 -0.00014 -0.00014 2.00198 A25 1.80290 0.00008 0.00000 0.00011 0.00011 1.80301 A26 1.76104 0.00010 0.00000 0.00007 0.00007 1.76111 A27 1.59708 -0.00003 0.00000 -0.00022 -0.00022 1.59686 A28 1.80385 0.00008 0.00000 0.00005 0.00005 1.80390 A29 1.76315 0.00011 0.00000 0.00005 0.00005 1.76320 A30 1.59513 -0.00003 0.00000 -0.00017 -0.00017 1.59496 D1 -3.07622 -0.00002 0.00000 0.00147 0.00147 -3.07476 D2 -0.30213 -0.00017 0.00000 -0.00080 -0.00080 -0.30293 D3 0.59369 0.00015 0.00000 0.00148 0.00148 0.59518 D4 -2.91540 0.00000 0.00000 -0.00078 -0.00078 -2.91618 D5 1.12906 -0.00016 0.00000 -0.00037 -0.00037 1.12869 D6 3.06672 0.00004 0.00000 0.00192 0.00192 3.06864 D7 -0.59824 -0.00010 0.00000 -0.00149 -0.00149 -0.59972 D8 -1.64498 -0.00002 0.00000 0.00187 0.00187 -1.64310 D9 0.29268 0.00018 0.00000 0.00417 0.00417 0.29684 D10 2.91091 0.00004 0.00000 0.00076 0.00076 2.91167 D11 0.00944 -0.00003 0.00000 -0.00082 -0.00082 0.00862 D12 2.17913 0.00001 0.00000 -0.00017 -0.00017 2.17896 D13 -2.08728 0.00001 0.00000 -0.00043 -0.00043 -2.08771 D14 -2.15981 -0.00007 0.00000 -0.00148 -0.00148 -2.16129 D15 0.00988 -0.00003 0.00000 -0.00083 -0.00083 0.00905 D16 2.02665 -0.00003 0.00000 -0.00109 -0.00109 2.02555 D17 2.10711 -0.00006 0.00000 -0.00126 -0.00126 2.10585 D18 -2.00639 -0.00002 0.00000 -0.00060 -0.00060 -2.00700 D19 0.01038 -0.00003 0.00000 -0.00087 -0.00087 0.00951 D20 -1.13805 0.00019 0.00000 0.00116 0.00116 -1.13689 D21 1.63577 0.00005 0.00000 -0.00097 -0.00097 1.63480 D22 -3.07291 -0.00001 0.00000 -0.00125 -0.00125 -3.07417 D23 -0.29909 -0.00016 0.00000 -0.00339 -0.00339 -0.30248 D24 0.59081 0.00013 0.00000 0.00221 0.00221 0.59302 D25 -2.91856 -0.00002 0.00000 0.00007 0.00007 -2.91848 D26 3.06970 0.00004 0.00000 -0.00065 -0.00065 3.06905 D27 -0.60139 -0.00012 0.00000 -0.00064 -0.00064 -0.60203 D28 0.29584 0.00019 0.00000 0.00149 0.00149 0.29732 D29 2.90793 0.00002 0.00000 0.00150 0.00150 2.90943 D30 -1.13868 0.00014 0.00000 0.00160 0.00160 -1.13708 D31 1.63541 -0.00001 0.00000 -0.00067 -0.00067 1.63475 D32 0.00959 -0.00003 0.00000 -0.00089 -0.00088 0.00870 D33 -2.15979 -0.00005 0.00000 -0.00100 -0.00100 -2.16079 D34 2.10722 -0.00005 0.00000 -0.00082 -0.00082 2.10640 D35 2.17974 -0.00001 0.00000 -0.00089 -0.00089 2.17885 D36 0.01037 -0.00003 0.00000 -0.00101 -0.00101 0.00936 D37 -2.00580 -0.00003 0.00000 -0.00083 -0.00083 -2.00663 D38 -2.08685 -0.00001 0.00000 -0.00109 -0.00109 -2.08794 D39 2.02697 -0.00004 0.00000 -0.00121 -0.00121 2.02576 D40 0.01079 -0.00003 0.00000 -0.00103 -0.00103 0.00977 D41 1.12975 -0.00012 0.00000 -0.00078 -0.00078 1.12897 D42 -1.64412 0.00002 0.00000 0.00136 0.00136 -1.64276 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.002468 0.001800 NO RMS Displacement 0.000702 0.001200 YES Predicted change in Energy=-9.780730D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371243 -2.883835 -0.074393 2 6 0 -1.219350 -1.820941 0.169266 3 6 0 -0.744924 -0.602258 0.614119 4 6 0 0.460785 0.084216 -1.018171 5 6 0 0.334875 -0.925554 -1.952020 6 6 0 0.820514 -2.197151 -1.714992 7 1 0 -0.765519 -3.797511 -0.478130 8 1 0 0.499008 -3.004558 0.543769 9 1 0 -2.183198 -1.834326 -0.309768 10 1 0 -1.423619 0.222050 0.728821 11 1 0 0.100061 -0.584294 1.277027 12 1 0 0.017652 1.043725 -1.208338 13 1 0 1.335929 0.108476 -0.395749 14 1 0 -0.431275 -0.817778 -2.700395 15 1 0 0.645988 -2.974521 -2.435118 16 1 0 1.721784 -2.310440 -1.141579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381448 0.000000 3 C 2.412319 1.381363 0.000000 4 C 3.223711 2.804012 2.142277 0.000000 5 C 2.803381 2.777982 2.802776 1.381145 0.000000 6 C 2.140883 2.802321 3.227854 2.412385 1.381661 7 H 1.073899 2.128828 3.376844 4.106491 3.410476 8 H 1.074260 2.119895 2.706171 3.461451 3.252408 9 H 2.107143 1.076408 2.107176 3.342646 3.140628 10 H 3.376267 2.128061 1.073903 2.573317 3.405320 11 H 2.708571 2.120679 1.074136 2.417636 3.255509 12 H 4.106434 3.410906 2.571407 1.073865 2.128792 13 H 3.460005 3.251360 2.419695 1.074186 2.119742 14 H 3.341868 3.140438 3.336290 2.106950 1.076414 15 H 2.572158 3.404856 4.106107 3.376079 2.128013 16 H 2.418353 3.257022 3.476350 2.709193 2.120905 6 7 8 9 10 6 C 0.000000 7 H 2.570307 0.000000 8 H 2.420180 1.808888 0.000000 9 H 3.335953 2.427397 3.048310 0.000000 10 H 4.106202 4.248140 3.760551 2.425759 0.000000 11 H 3.474556 3.762256 2.560177 3.048568 1.808956 12 H 3.377065 4.958238 4.437362 3.732874 2.550490 13 H 2.705914 4.436170 3.357695 4.020712 2.982057 14 H 2.107289 3.732156 4.021447 3.133321 3.718268 15 H 1.073939 2.549404 2.982661 3.717721 4.950944 16 H 1.074209 2.972915 2.194853 4.020880 4.450333 11 12 13 14 15 11 H 0.000000 12 H 2.972251 0.000000 13 H 2.192141 1.809100 0.000000 14 H 4.019543 2.427543 3.048336 0.000000 15 H 4.448735 4.248070 3.760308 2.425368 0.000000 16 H 3.385147 3.762837 2.560527 3.048542 1.808753 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 1.065248 1.209350 0.182771 2 6 0 1.389007 0.006602 -0.414707 3 6 0 1.076276 -1.202931 0.174693 4 6 0 -1.065977 -1.209368 0.182750 5 6 0 -1.388943 -0.006751 -0.414717 6 6 0 -1.075610 1.202984 0.174648 7 1 0 1.267611 2.130324 -0.331151 8 1 0 1.088969 1.278424 1.254545 9 1 0 1.566766 0.011047 -1.476327 10 1 0 1.282294 -2.117755 -0.348681 11 1 0 1.104310 -1.281692 1.245572 12 1 0 -1.268103 -2.130460 -0.330984 13 1 0 -1.087810 -1.278087 1.254513 14 1 0 -1.566478 -0.011026 -1.476381 15 1 0 -1.281697 2.117549 -0.349226 16 1 0 -1.105862 1.282360 1.245493 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349286 3.7573948 2.3803355 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8220953694 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602797326 A.U. after 10 cycles Convg = 0.1847D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104726 0.000072004 -0.000468776 2 6 0.000036094 0.000071667 0.000601657 3 6 -0.000211818 -0.000130203 -0.000254405 4 6 -0.000236346 -0.000143043 -0.000204438 5 6 0.000510308 0.000268329 -0.000061077 6 6 -0.000417277 -0.000205076 0.000199181 7 1 -0.000076663 -0.000010259 0.000104562 8 1 -0.000011666 -0.000040149 -0.000001241 9 1 0.000117330 0.000047364 -0.000075279 10 1 -0.000012350 -0.000024290 0.000140528 11 1 -0.000004795 -0.000048648 0.000040975 12 1 0.000061094 0.000014967 -0.000093979 13 1 0.000038527 0.000071908 -0.000024693 14 1 -0.000035556 -0.000028247 0.000138996 15 1 0.000147582 0.000028392 -0.000061151 16 1 -0.000009189 0.000055283 0.000019139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601657 RMS 0.000181266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000233313 RMS 0.000072980 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14790 0.00727 0.01251 0.01430 0.02044 Eigenvalues --- 0.02071 0.04120 0.04164 0.05310 0.05907 Eigenvalues --- 0.06295 0.06459 0.06636 0.06949 0.07294 Eigenvalues --- 0.07844 0.07878 0.08283 0.08285 0.08698 Eigenvalues --- 0.09728 0.10223 0.11934 0.14991 0.14999 Eigenvalues --- 0.15898 0.19247 0.26417 0.36022 0.36029 Eigenvalues --- 0.36029 0.36047 0.36054 0.36060 0.36060 Eigenvalues --- 0.36165 0.36367 0.37138 0.38152 0.39377 Eigenvalues --- 0.41509 0.486661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R4 R12 1 0.57787 -0.54893 -0.19550 -0.19449 0.18004 R1 D2 D28 D10 D25 1 0.17931 -0.14834 0.14388 0.11769 -0.11745 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06448 0.17931 0.00036 -0.14790 2 R2 0.00416 0.00197 0.00016 0.00727 3 R3 0.00345 0.00620 -0.00016 0.01251 4 R4 -0.06499 -0.19449 0.00002 0.01430 5 R5 -0.00001 0.00150 -0.00006 0.02044 6 R6 0.58011 0.57787 0.00005 0.02071 7 R7 -0.00421 -0.00294 0.00004 0.04120 8 R8 -0.00350 0.00008 -0.00008 0.04164 9 R9 -0.06489 -0.19550 0.00001 0.05310 10 R10 -0.00421 -0.00331 -0.00009 0.05907 11 R11 -0.00350 0.00056 0.00000 0.06295 12 R12 0.06487 0.18004 0.00000 0.06459 13 R13 0.00000 0.00167 0.00001 0.06636 14 R14 0.00416 0.00224 -0.00012 0.06949 15 R15 0.00345 0.00585 0.00000 0.07294 16 R16 -0.57837 -0.54893 -0.00005 0.07844 17 A1 -0.04561 -0.04578 0.00000 0.07878 18 A2 -0.02076 -0.02395 0.00000 0.08283 19 A3 -0.01823 -0.01941 0.00006 0.08285 20 A4 0.00044 -0.01488 0.00000 0.08698 21 A5 -0.01041 -0.00186 -0.00007 0.09728 22 A6 0.00970 -0.00171 -0.00006 0.10223 23 A7 -0.10773 -0.08148 0.00030 0.11934 24 A8 0.04564 0.03904 0.00001 0.14991 25 A9 0.02054 0.00593 -0.00001 0.14999 26 A10 -0.04615 0.05393 0.00001 0.15898 27 A11 -0.00983 -0.06937 0.00000 0.19247 28 A12 0.01814 0.00306 0.00030 0.26417 29 A13 -0.10772 -0.08290 0.00002 0.36022 30 A14 -0.04643 0.04669 0.00000 0.36029 31 A15 -0.00962 -0.06422 0.00000 0.36029 32 A16 0.04597 0.04449 0.00000 0.36047 33 A17 0.02006 0.00147 0.00000 0.36054 34 A18 0.01813 0.00360 0.00000 0.36060 35 A19 -0.00079 -0.01765 0.00000 0.36060 36 A20 0.01025 0.00202 0.00001 0.36165 37 A21 -0.00971 -0.00100 0.00000 0.36367 38 A22 -0.04596 -0.04857 -0.00020 0.37138 39 A23 -0.02060 -0.02266 -0.00003 0.38152 40 A24 -0.01826 -0.02022 0.00000 0.39377 41 A25 0.10781 0.10389 0.00000 0.41509 42 A26 0.04592 0.00334 -0.00015 0.48666 43 A27 0.01004 0.06810 0.000001000.00000 44 A28 0.10928 0.10736 0.000001000.00000 45 A29 0.04609 0.01164 0.000001000.00000 46 A30 0.00836 0.06013 0.000001000.00000 47 D1 -0.16567 -0.09200 0.000001000.00000 48 D2 -0.16453 -0.14834 0.000001000.00000 49 D3 0.01498 0.09843 0.000001000.00000 50 D4 0.01612 0.04209 0.000001000.00000 51 D5 -0.05463 -0.06785 0.000001000.00000 52 D6 -0.16601 -0.03941 0.000001000.00000 53 D7 0.01466 0.06132 0.000001000.00000 54 D8 -0.05171 -0.01147 0.000001000.00000 55 D9 -0.16309 0.01697 0.000001000.00000 56 D10 0.01758 0.11769 0.000001000.00000 57 D11 -0.00061 0.01125 0.000001000.00000 58 D12 -0.01187 0.04700 0.000001000.00000 59 D13 -0.00096 0.04180 0.000001000.00000 60 D14 0.01132 -0.02202 0.000001000.00000 61 D15 0.00006 0.01373 0.000001000.00000 62 D16 0.01096 0.00853 0.000001000.00000 63 D17 0.00035 -0.01579 0.000001000.00000 64 D18 -0.01091 0.01996 0.000001000.00000 65 D19 0.00000 0.01476 0.000001000.00000 66 D20 0.05622 0.05833 0.000001000.00000 67 D21 0.05353 0.00773 0.000001000.00000 68 D22 0.16795 0.03744 0.000001000.00000 69 D23 0.16526 -0.01315 0.000001000.00000 70 D24 -0.01283 -0.06686 0.000001000.00000 71 D25 -0.01552 -0.11745 0.000001000.00000 72 D26 0.16559 0.09390 0.000001000.00000 73 D27 -0.01505 -0.10104 0.000001000.00000 74 D28 0.16425 0.14388 0.000001000.00000 75 D29 -0.01639 -0.05106 0.000001000.00000 76 D30 -0.05440 -0.03655 0.000001000.00000 77 D31 -0.05326 -0.09289 0.000001000.00000 78 D32 0.00061 0.01027 0.000001000.00000 79 D33 -0.01158 0.01619 0.000001000.00000 80 D34 -0.00027 0.02186 0.000001000.00000 81 D35 0.01217 0.00228 0.000001000.00000 82 D36 -0.00003 0.00821 0.000001000.00000 83 D37 0.01128 0.01388 0.000001000.00000 84 D38 0.00129 -0.00183 0.000001000.00000 85 D39 -0.01091 0.00409 0.000001000.00000 86 D40 0.00040 0.00976 0.000001000.00000 87 D41 0.05343 0.02718 0.000001000.00000 88 D42 0.05209 0.07716 0.000001000.00000 RFO step: Lambda0=8.529633614D-07 Lambda=-7.60993733D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00231274 RMS(Int)= 0.00000459 Iteration 2 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61056 0.00003 0.00000 -0.00026 -0.00026 2.61030 R2 2.02937 0.00000 0.00000 0.00002 0.00002 2.02940 R3 2.03006 -0.00001 0.00000 -0.00001 -0.00001 2.03005 R4 2.61040 -0.00022 0.00000 0.00037 0.00037 2.61076 R5 2.03412 -0.00007 0.00000 -0.00002 -0.00002 2.03409 R6 4.04832 0.00023 0.00000 -0.00594 -0.00594 4.04238 R7 2.02938 0.00000 0.00000 0.00009 0.00009 2.02948 R8 2.02982 0.00002 0.00000 0.00026 0.00026 2.03009 R9 2.60999 -0.00022 0.00000 0.00050 0.00050 2.61049 R10 2.02931 0.00000 0.00000 0.00010 0.00010 2.02942 R11 2.02992 0.00002 0.00000 0.00024 0.00024 2.03016 R12 2.61096 0.00002 0.00000 -0.00039 -0.00039 2.61058 R13 2.03413 -0.00007 0.00000 -0.00003 -0.00003 2.03409 R14 2.02945 0.00000 0.00000 0.00001 0.00001 2.02946 R15 2.02996 0.00000 0.00000 0.00002 0.00002 2.02998 R16 4.04568 -0.00011 0.00000 -0.00102 -0.00102 4.04467 A1 2.08923 -0.00003 0.00000 -0.00048 -0.00048 2.08875 A2 2.07408 -0.00001 0.00000 0.00021 0.00021 2.07430 A3 2.00220 0.00000 0.00000 -0.00036 -0.00036 2.00184 A4 2.12321 0.00014 0.00000 -0.00006 -0.00006 2.12315 A5 2.05067 -0.00008 0.00000 -0.00075 -0.00076 2.04991 A6 2.05084 -0.00009 0.00000 -0.00091 -0.00092 2.04992 A7 1.80352 -0.00001 0.00000 0.00131 0.00131 1.80483 A8 2.08809 -0.00002 0.00000 -0.00028 -0.00029 2.08780 A9 2.07565 -0.00002 0.00000 -0.00161 -0.00161 2.07404 A10 1.76309 0.00011 0.00000 0.00287 0.00287 1.76596 A11 1.59293 -0.00001 0.00000 0.00191 0.00191 1.59484 A12 2.00249 -0.00001 0.00000 -0.00124 -0.00125 2.00124 A13 1.80246 0.00000 0.00000 0.00175 0.00175 1.80421 A14 1.76094 0.00012 0.00000 0.00336 0.00336 1.76430 A15 1.59507 -0.00002 0.00000 0.00123 0.00123 1.59630 A16 2.08967 -0.00003 0.00000 -0.00066 -0.00067 2.08900 A17 2.07438 -0.00001 0.00000 -0.00130 -0.00131 2.07307 A18 2.00272 -0.00001 0.00000 -0.00130 -0.00131 2.00141 A19 2.12332 0.00014 0.00000 -0.00026 -0.00026 2.12305 A20 2.05079 -0.00009 0.00000 -0.00069 -0.00069 2.05009 A21 2.05059 -0.00008 0.00000 -0.00065 -0.00066 2.04994 A22 2.08752 -0.00003 0.00000 0.00020 0.00020 2.08771 A23 2.07549 -0.00002 0.00000 -0.00040 -0.00040 2.07509 A24 2.00198 0.00000 0.00000 -0.00032 -0.00032 2.00166 A25 1.80301 0.00004 0.00000 0.00076 0.00076 1.80377 A26 1.76111 0.00010 0.00000 0.00116 0.00116 1.76227 A27 1.59686 -0.00004 0.00000 -0.00073 -0.00073 1.59612 A28 1.80390 0.00004 0.00000 0.00050 0.00050 1.80440 A29 1.76320 0.00009 0.00000 0.00078 0.00078 1.76398 A30 1.59496 -0.00004 0.00000 -0.00035 -0.00035 1.59460 D1 -3.07476 -0.00002 0.00000 0.00220 0.00220 -3.07255 D2 -0.30293 -0.00012 0.00000 -0.00323 -0.00323 -0.30616 D3 0.59518 0.00008 0.00000 0.00361 0.00361 0.59879 D4 -2.91618 -0.00001 0.00000 -0.00183 -0.00183 -2.91801 D5 1.12869 -0.00012 0.00000 -0.00042 -0.00042 1.12827 D6 3.06864 0.00001 0.00000 0.00394 0.00394 3.07258 D7 -0.59972 -0.00009 0.00000 -0.00295 -0.00294 -0.60267 D8 -1.64310 -0.00002 0.00000 0.00499 0.00498 -1.63812 D9 0.29684 0.00011 0.00000 0.00934 0.00934 0.30619 D10 2.91167 0.00000 0.00000 0.00246 0.00246 2.91413 D11 0.00862 -0.00002 0.00000 -0.00315 -0.00315 0.00548 D12 2.17896 0.00000 0.00000 -0.00177 -0.00177 2.17719 D13 -2.08771 -0.00001 0.00000 -0.00243 -0.00243 -2.09015 D14 -2.16129 -0.00005 0.00000 -0.00456 -0.00457 -2.16586 D15 0.00905 -0.00003 0.00000 -0.00319 -0.00319 0.00586 D16 2.02555 -0.00003 0.00000 -0.00385 -0.00385 2.02170 D17 2.10585 -0.00004 0.00000 -0.00406 -0.00406 2.10179 D18 -2.00700 -0.00002 0.00000 -0.00269 -0.00269 -2.00968 D19 0.00951 -0.00003 0.00000 -0.00335 -0.00335 0.00617 D20 -1.13689 0.00014 0.00000 0.00342 0.00342 -1.13347 D21 1.63480 0.00004 0.00000 -0.00158 -0.00158 1.63322 D22 -3.07417 0.00000 0.00000 -0.00168 -0.00168 -3.07585 D23 -0.30248 -0.00009 0.00000 -0.00669 -0.00668 -0.30916 D24 0.59302 0.00011 0.00000 0.00550 0.00550 0.59851 D25 -2.91848 0.00002 0.00000 0.00050 0.00049 -2.91799 D26 3.06905 0.00004 0.00000 0.00062 0.00062 3.06966 D27 -0.60203 -0.00006 0.00000 -0.00055 -0.00055 -0.60258 D28 0.29732 0.00013 0.00000 0.00563 0.00563 0.30295 D29 2.90943 0.00003 0.00000 0.00446 0.00446 2.91389 D30 -1.13708 0.00011 0.00000 0.00395 0.00395 -1.13313 D31 1.63475 0.00002 0.00000 -0.00148 -0.00148 1.63326 D32 0.00870 -0.00003 0.00000 -0.00337 -0.00337 0.00533 D33 -2.16079 -0.00005 0.00000 -0.00411 -0.00411 -2.16490 D34 2.10640 -0.00005 0.00000 -0.00380 -0.00380 2.10260 D35 2.17885 -0.00001 0.00000 -0.00311 -0.00311 2.17574 D36 0.00936 -0.00003 0.00000 -0.00386 -0.00386 0.00551 D37 -2.00663 -0.00003 0.00000 -0.00354 -0.00354 -2.01018 D38 -2.08794 -0.00001 0.00000 -0.00351 -0.00350 -2.09144 D39 2.02576 -0.00003 0.00000 -0.00425 -0.00425 2.02151 D40 0.00977 -0.00003 0.00000 -0.00394 -0.00394 0.00583 D41 1.12897 -0.00010 0.00000 -0.00080 -0.00080 1.12817 D42 -1.64276 0.00000 0.00000 0.00421 0.00421 -1.63855 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.007903 0.001800 NO RMS Displacement 0.002312 0.001200 NO Predicted change in Energy=-3.378247D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372452 -2.884016 -0.075455 2 6 0 -1.219332 -1.820754 0.170085 3 6 0 -0.743020 -0.602014 0.613365 4 6 0 0.458257 0.084253 -1.018157 5 6 0 0.335419 -0.925874 -1.952420 6 6 0 0.821282 -2.196850 -1.713711 7 1 0 -0.768373 -3.796734 -0.479777 8 1 0 0.497634 -3.007065 0.542474 9 1 0 -2.182260 -1.832022 -0.310819 10 1 0 -1.421873 0.221526 0.733004 11 1 0 0.102211 -0.586147 1.276240 12 1 0 0.016082 1.043751 -1.210902 13 1 0 1.334743 0.110922 -0.397505 14 1 0 -0.432116 -0.820256 -2.699656 15 1 0 0.649867 -2.974579 -2.434201 16 1 0 1.721400 -2.308841 -1.138215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381312 0.000000 3 C 2.412329 1.381557 0.000000 4 C 3.223257 2.802727 2.139134 0.000000 5 C 2.803284 2.779045 2.801994 1.381410 0.000000 6 C 2.140346 2.802542 3.225806 2.412263 1.381457 7 H 1.073911 2.128422 3.376662 4.105671 3.410113 8 H 1.074257 2.119901 2.707124 3.463144 3.253024 9 H 2.106536 1.076396 2.106763 3.338378 3.139214 10 H 3.376283 2.128100 1.073952 2.572993 3.408240 11 H 2.707875 2.119978 1.074276 2.416705 3.254850 12 H 4.107013 3.411564 2.571523 1.073921 2.128673 13 H 3.462353 3.252204 2.418105 1.074312 2.119282 14 H 3.339027 3.139446 3.334727 2.106737 1.076395 15 H 2.572357 3.406982 4.105711 3.376144 2.127952 16 H 2.417540 3.255424 3.471982 2.708661 2.120489 6 7 8 9 10 6 C 0.000000 7 H 2.570842 0.000000 8 H 2.419001 1.808687 0.000000 9 H 3.335037 2.426462 3.048060 0.000000 10 H 4.106908 4.247860 3.760932 2.425864 0.000000 11 H 3.471488 3.761566 2.560393 3.047913 1.808390 12 H 3.376782 4.957844 4.440195 3.730004 2.553926 13 H 2.705892 4.438428 3.362463 4.018937 2.981478 14 H 2.106681 3.728318 4.019699 3.129412 3.721301 15 H 1.073942 2.550906 2.980742 3.719561 4.953623 16 H 1.074221 2.974279 2.193133 4.018769 4.447964 11 12 13 14 15 11 H 0.000000 12 H 2.974872 0.000000 13 H 2.192365 1.808494 0.000000 14 H 4.018466 2.427301 3.047751 0.000000 15 H 4.446561 4.247954 3.759987 2.425337 0.000000 16 H 3.379207 3.762083 2.559963 3.048216 1.808582 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 -1.066880 -1.208183 0.181051 2 6 0 -1.389527 -0.004232 -0.414281 3 6 0 -1.072856 1.204133 0.175866 4 6 0 1.066268 1.208233 0.180930 5 6 0 1.389505 0.004291 -0.414332 6 6 0 1.073457 -1.204014 0.176037 7 1 0 -1.270671 -2.127842 -0.334683 8 1 0 -1.091435 -1.279555 1.252653 9 1 0 -1.564590 -0.007006 -1.476342 10 1 0 -1.281649 2.119993 -0.344690 11 1 0 -1.101367 1.280813 1.247023 12 1 0 1.272239 2.128191 -0.333423 13 1 0 1.090989 1.278408 1.252663 14 1 0 1.564791 0.006892 -1.476356 15 1 0 1.280198 -2.119738 -0.345555 16 1 0 1.101690 -1.281526 1.247086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5357896 3.7595525 2.3810810 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8513581055 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602800609 A.U. after 15 cycles Convg = 0.4131D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000187001 -0.000022600 0.000023594 2 6 0.000111189 -0.000139937 -0.000145041 3 6 0.000119467 0.000146442 0.000082942 4 6 0.000048878 0.000119639 0.000179857 5 6 -0.000003389 -0.000273563 0.000017727 6 6 -0.000038534 0.000083902 -0.000176697 7 1 -0.000035671 -0.000000838 0.000019217 8 1 0.000001476 -0.000005561 -0.000011477 9 1 -0.000028068 -0.000045211 0.000105663 10 1 0.000029337 0.000039188 -0.000081024 11 1 -0.000021753 -0.000005164 0.000019478 12 1 -0.000100845 -0.000040081 0.000001002 13 1 -0.000011157 0.000073718 -0.000004237 14 1 0.000088370 0.000036472 -0.000050917 15 1 0.000032252 -0.000011002 0.000002094 16 1 -0.000004550 0.000044595 0.000017818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273563 RMS 0.000085853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000195639 RMS 0.000048580 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14435 0.00630 0.01423 0.01503 0.01846 Eigenvalues --- 0.02066 0.04131 0.04719 0.05312 0.05738 Eigenvalues --- 0.06295 0.06467 0.06594 0.06662 0.07348 Eigenvalues --- 0.07807 0.07873 0.08218 0.08285 0.08702 Eigenvalues --- 0.09617 0.10237 0.10771 0.14968 0.14972 Eigenvalues --- 0.15914 0.19258 0.25762 0.36020 0.36029 Eigenvalues --- 0.36029 0.36047 0.36053 0.36060 0.36060 Eigenvalues --- 0.36165 0.36367 0.37004 0.38094 0.39377 Eigenvalues --- 0.41510 0.487591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R4 R12 1 0.58388 -0.55034 -0.19694 -0.19550 0.18202 R1 D27 D3 A28 D2 1 0.18082 -0.12577 0.11855 0.11386 -0.11035 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06444 0.18082 -0.00027 -0.14435 2 R2 0.00415 0.00258 -0.00004 0.00630 3 R3 0.00344 0.00695 0.00000 0.01423 4 R4 -0.06501 -0.19550 -0.00001 0.01503 5 R5 -0.00001 0.00178 0.00014 0.01846 6 R6 0.57975 0.58388 0.00001 0.02066 7 R7 -0.00421 -0.00264 0.00000 0.04131 8 R8 -0.00350 -0.00035 0.00006 0.04719 9 R9 -0.06495 -0.19694 -0.00001 0.05312 10 R10 -0.00422 -0.00312 -0.00005 0.05738 11 R11 -0.00350 0.00034 0.00002 0.06295 12 R12 0.06479 0.18202 0.00000 0.06467 13 R13 0.00000 0.00202 -0.00004 0.06594 14 R14 0.00415 0.00303 -0.00002 0.06662 15 R15 0.00344 0.00636 0.00000 0.07348 16 R16 -0.57881 -0.55034 -0.00003 0.07807 17 A1 -0.04574 -0.05041 0.00000 0.07873 18 A2 -0.02082 -0.02188 0.00006 0.08218 19 A3 -0.01828 -0.02282 -0.00001 0.08285 20 A4 0.00018 -0.01091 0.00000 0.08702 21 A5 -0.01026 0.00089 -0.00005 0.09617 22 A6 0.00970 0.00129 -0.00005 0.10237 23 A7 -0.10744 -0.07563 0.00010 0.10771 24 A8 0.04617 0.03564 0.00002 0.14968 25 A9 0.02086 0.00665 -0.00002 0.14972 26 A10 -0.04623 0.06340 0.00000 0.15914 27 A11 -0.01019 -0.07337 0.00001 0.19258 28 A12 0.01845 0.00033 0.00012 0.25762 29 A13 -0.10742 -0.07820 0.00000 0.36020 30 A14 -0.04650 0.05416 0.00000 0.36029 31 A15 -0.01002 -0.06602 0.00000 0.36029 32 A16 0.04645 0.04245 0.00000 0.36047 33 A17 0.02047 0.00119 -0.00001 0.36053 34 A18 0.01843 0.00106 0.00000 0.36060 35 A19 -0.00066 -0.01282 0.00000 0.36060 36 A20 0.01007 0.00507 0.00000 0.36165 37 A21 -0.00976 0.00077 0.00000 0.36367 38 A22 -0.04616 -0.05508 0.00008 0.37004 39 A23 -0.02055 -0.01902 -0.00023 0.38094 40 A24 -0.01830 -0.02377 0.00000 0.39377 41 A25 0.10811 0.11009 0.00001 0.41510 42 A26 0.04590 0.00515 0.00010 0.48759 43 A27 0.00975 0.07144 0.000001000.00000 44 A28 0.10959 0.11386 0.000001000.00000 45 A29 0.04606 0.01525 0.000001000.00000 46 A30 0.00807 0.06247 0.000001000.00000 47 D1 -0.16518 -0.08464 0.000001000.00000 48 D2 -0.16433 -0.11035 0.000001000.00000 49 D3 0.01543 0.11855 0.000001000.00000 50 D4 0.01628 0.09283 0.000001000.00000 51 D5 -0.05516 -0.08560 0.000001000.00000 52 D6 -0.16631 -0.04279 0.000001000.00000 53 D7 0.01412 0.04449 0.000001000.00000 54 D8 -0.05192 -0.05980 0.000001000.00000 55 D9 -0.16307 -0.01699 0.000001000.00000 56 D10 0.01735 0.07028 0.000001000.00000 57 D11 -0.00047 0.01717 0.000001000.00000 58 D12 -0.01190 0.05557 0.000001000.00000 59 D13 -0.00093 0.04811 0.000001000.00000 60 D14 0.01146 -0.01861 0.000001000.00000 61 D15 0.00003 0.01978 0.000001000.00000 62 D16 0.01099 0.01233 0.000001000.00000 63 D17 0.00046 -0.00970 0.000001000.00000 64 D18 -0.01097 0.02869 0.000001000.00000 65 D19 0.00000 0.02124 0.000001000.00000 66 D20 0.05683 0.07019 0.000001000.00000 67 D21 0.05379 0.04960 0.000001000.00000 68 D22 0.16828 0.03753 0.000001000.00000 69 D23 0.16525 0.01694 0.000001000.00000 70 D24 -0.01224 -0.05437 0.000001000.00000 71 D25 -0.01528 -0.07495 0.000001000.00000 72 D26 0.16509 0.08297 0.000001000.00000 73 D27 -0.01553 -0.12577 0.000001000.00000 74 D28 0.16407 0.10268 0.000001000.00000 75 D29 -0.01655 -0.10607 0.000001000.00000 76 D30 -0.05379 -0.02482 0.000001000.00000 77 D31 -0.05294 -0.05053 0.000001000.00000 78 D32 0.00049 0.01622 0.000001000.00000 79 D33 -0.01182 0.02504 0.000001000.00000 80 D34 -0.00040 0.03336 0.000001000.00000 81 D35 0.01229 0.00654 0.000001000.00000 82 D36 -0.00002 0.01537 0.000001000.00000 83 D37 0.01140 0.02368 0.000001000.00000 84 D38 0.00129 -0.00003 0.000001000.00000 85 D39 -0.01102 0.00879 0.000001000.00000 86 D40 0.00040 0.01710 0.000001000.00000 87 D41 0.05275 0.01024 0.000001000.00000 88 D42 0.05173 0.02994 0.000001000.00000 RFO step: Lambda0=5.087652902D-07 Lambda=-1.83647718D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108710 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61030 -0.00009 0.00000 0.00027 0.00027 2.61057 R2 2.02940 0.00001 0.00000 0.00002 0.00002 2.02941 R3 2.03005 0.00000 0.00000 0.00000 0.00000 2.03005 R4 2.61076 0.00019 0.00000 -0.00019 -0.00019 2.61057 R5 2.03409 -0.00002 0.00000 0.00001 0.00001 2.03410 R6 4.04238 -0.00011 0.00000 0.00162 0.00162 4.04400 R7 2.02948 0.00000 0.00000 0.00000 0.00000 2.02948 R8 2.03009 -0.00001 0.00000 -0.00001 -0.00001 2.03008 R9 2.61049 0.00020 0.00000 -0.00013 -0.00013 2.61036 R10 2.02942 0.00001 0.00000 0.00001 0.00001 2.02942 R11 2.03016 -0.00001 0.00000 -0.00002 -0.00002 2.03014 R12 2.61058 -0.00010 0.00000 0.00021 0.00021 2.61078 R13 2.03409 -0.00002 0.00000 0.00000 0.00000 2.03410 R14 2.02946 0.00000 0.00000 0.00000 0.00000 2.02946 R15 2.02998 0.00000 0.00000 0.00001 0.00001 2.02999 R16 4.04467 0.00014 0.00000 -0.00115 -0.00115 4.04351 A1 2.08875 0.00000 0.00000 -0.00028 -0.00028 2.08847 A2 2.07430 -0.00001 0.00000 -0.00014 -0.00014 2.07416 A3 2.00184 0.00000 0.00000 -0.00015 -0.00015 2.00169 A4 2.12315 0.00010 0.00000 0.00033 0.00033 2.12348 A5 2.04991 -0.00006 0.00000 0.00006 0.00006 2.04997 A6 2.04992 -0.00003 0.00000 0.00013 0.00013 2.05006 A7 1.80483 0.00000 0.00000 -0.00024 -0.00024 1.80459 A8 2.08780 -0.00001 0.00000 0.00010 0.00010 2.08790 A9 2.07404 0.00002 0.00000 0.00038 0.00038 2.07442 A10 1.76596 -0.00004 0.00000 -0.00053 -0.00053 1.76543 A11 1.59484 0.00000 0.00000 -0.00036 -0.00036 1.59448 A12 2.00124 0.00000 0.00000 0.00010 0.00010 2.00134 A13 1.80421 0.00000 0.00000 -0.00009 -0.00009 1.80412 A14 1.76430 -0.00002 0.00000 -0.00020 -0.00020 1.76410 A15 1.59630 -0.00001 0.00000 -0.00068 -0.00068 1.59562 A16 2.08900 -0.00002 0.00000 -0.00014 -0.00014 2.08886 A17 2.07307 0.00003 0.00000 0.00058 0.00058 2.07365 A18 2.00141 0.00000 0.00000 0.00006 0.00006 2.00147 A19 2.12305 0.00010 0.00000 0.00033 0.00033 2.12338 A20 2.05009 -0.00004 0.00000 0.00013 0.00013 2.05022 A21 2.04994 -0.00005 0.00000 0.00004 0.00004 2.04998 A22 2.08771 0.00001 0.00000 -0.00004 -0.00004 2.08767 A23 2.07509 -0.00001 0.00000 -0.00033 -0.00033 2.07476 A24 2.00166 0.00000 0.00000 -0.00011 -0.00011 2.00156 A25 1.80377 -0.00003 0.00000 0.00042 0.00042 1.80419 A26 1.76227 0.00006 0.00000 0.00077 0.00077 1.76304 A27 1.59612 -0.00002 0.00000 -0.00010 -0.00010 1.59603 A28 1.80440 -0.00002 0.00000 0.00028 0.00028 1.80467 A29 1.76398 0.00003 0.00000 0.00041 0.00041 1.76439 A30 1.59460 -0.00001 0.00000 0.00023 0.00023 1.59484 D1 -3.07255 -0.00002 0.00000 -0.00024 -0.00024 -3.07280 D2 -0.30616 0.00001 0.00000 0.00135 0.00135 -0.30481 D3 0.59879 -0.00001 0.00000 0.00096 0.00096 0.59975 D4 -2.91801 0.00001 0.00000 0.00255 0.00255 -2.91545 D5 1.12827 -0.00001 0.00000 0.00015 0.00015 1.12842 D6 3.07258 -0.00006 0.00000 -0.00063 -0.00063 3.07194 D7 -0.60267 -0.00002 0.00000 0.00059 0.00059 -0.60207 D8 -1.63812 -0.00003 0.00000 -0.00143 -0.00143 -1.63955 D9 0.30619 -0.00008 0.00000 -0.00221 -0.00221 0.30397 D10 2.91413 -0.00004 0.00000 -0.00098 -0.00098 2.91314 D11 0.00548 -0.00002 0.00000 -0.00136 -0.00136 0.00411 D12 2.17719 -0.00004 0.00000 -0.00164 -0.00164 2.17555 D13 -2.09015 -0.00005 0.00000 -0.00176 -0.00176 -2.09191 D14 -2.16586 0.00001 0.00000 -0.00116 -0.00116 -2.16702 D15 0.00586 -0.00002 0.00000 -0.00144 -0.00144 0.00442 D16 2.02170 -0.00002 0.00000 -0.00155 -0.00155 2.02015 D17 2.10179 0.00001 0.00000 -0.00111 -0.00111 2.10068 D18 -2.00968 -0.00002 0.00000 -0.00139 -0.00139 -2.01107 D19 0.00617 -0.00002 0.00000 -0.00150 -0.00150 0.00466 D20 -1.13347 0.00003 0.00000 0.00115 0.00115 -1.13232 D21 1.63322 0.00004 0.00000 0.00266 0.00266 1.63588 D22 -3.07585 0.00006 0.00000 0.00153 0.00153 -3.07432 D23 -0.30916 0.00007 0.00000 0.00304 0.00304 -0.30612 D24 0.59851 0.00002 0.00000 0.00048 0.00048 0.59900 D25 -2.91799 0.00004 0.00000 0.00200 0.00200 -2.91599 D26 3.06966 0.00001 0.00000 0.00108 0.00108 3.07075 D27 -0.60258 0.00001 0.00000 0.00006 0.00006 -0.60252 D28 0.30295 -0.00001 0.00000 -0.00045 -0.00045 0.30250 D29 2.91389 -0.00001 0.00000 -0.00147 -0.00147 2.91242 D30 -1.13313 0.00004 0.00000 0.00087 0.00087 -1.13226 D31 1.63326 0.00006 0.00000 0.00246 0.00246 1.63573 D32 0.00533 -0.00002 0.00000 -0.00135 -0.00135 0.00398 D33 -2.16490 -0.00003 0.00000 -0.00159 -0.00159 -2.16649 D34 2.10260 -0.00004 0.00000 -0.00158 -0.00158 2.10102 D35 2.17574 0.00000 0.00000 -0.00117 -0.00117 2.17457 D36 0.00551 -0.00002 0.00000 -0.00141 -0.00141 0.00410 D37 -2.01018 -0.00002 0.00000 -0.00140 -0.00140 -2.01158 D38 -2.09144 0.00000 0.00000 -0.00125 -0.00125 -2.09269 D39 2.02151 -0.00001 0.00000 -0.00149 -0.00149 2.02002 D40 0.00583 -0.00002 0.00000 -0.00148 -0.00148 0.00434 D41 1.12817 -0.00002 0.00000 0.00039 0.00039 1.12856 D42 -1.63855 -0.00004 0.00000 -0.00114 -0.00114 -1.63969 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.003959 0.001800 NO RMS Displacement 0.001087 0.001200 YES Predicted change in Energy=-6.639344D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372900 -2.884248 -0.076203 2 6 0 -1.219279 -1.820649 0.170406 3 6 0 -0.742654 -0.602263 0.614011 4 6 0 0.458027 0.084655 -1.018800 5 6 0 0.335750 -0.925986 -1.952482 6 6 0 0.821480 -2.197016 -1.713163 7 1 0 -0.769752 -3.796554 -0.480563 8 1 0 0.496978 -3.008374 0.541802 9 1 0 -2.183095 -1.831947 -0.308724 10 1 0 -1.421174 0.221522 0.733850 11 1 0 0.103223 -0.586374 1.276055 12 1 0 0.014615 1.043524 -1.211851 13 1 0 1.334180 0.112531 -0.397747 14 1 0 -0.430439 -0.820306 -2.701092 15 1 0 0.651171 -2.974683 -2.433984 16 1 0 1.721342 -2.308534 -1.137163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381454 0.000000 3 C 2.412586 1.381456 0.000000 4 C 3.223866 2.803168 2.139992 0.000000 5 C 2.803105 2.779422 2.802613 1.381343 0.000000 6 C 2.139736 2.802531 3.225755 2.412521 1.381566 7 H 1.073919 2.128388 3.376733 4.106205 3.410109 8 H 1.074256 2.119944 2.707632 3.464653 3.253273 9 H 2.106706 1.076399 2.106760 3.339626 3.141224 10 H 3.376518 2.128073 1.073952 2.573308 3.408803 11 H 2.708416 2.120119 1.074272 2.417131 3.254666 12 H 4.106977 3.411249 2.572129 1.073925 2.128528 13 H 3.463841 3.252712 2.418228 1.074303 2.119571 14 H 3.339642 3.141410 3.336905 2.106759 1.076397 15 H 2.572165 3.407818 4.106264 3.376329 2.128026 16 H 2.417215 3.254999 3.471203 2.708750 2.120389 6 7 8 9 10 6 C 0.000000 7 H 2.570962 0.000000 8 H 2.418361 1.808609 0.000000 9 H 3.336645 2.426262 3.047978 0.000000 10 H 4.106909 4.247833 3.761438 2.425742 0.000000 11 H 3.470660 3.762054 2.561299 3.047988 1.808443 12 H 3.376899 4.957456 4.441379 3.730135 2.554003 13 H 2.706877 4.440083 3.365071 4.019968 2.980666 14 H 2.106807 3.728798 4.020461 3.133472 3.723680 15 H 1.073944 2.551538 2.979969 3.722316 4.954343 16 H 1.074227 2.975042 2.192662 4.019711 4.447166 11 12 13 14 15 11 H 0.000000 12 H 2.975583 0.000000 13 H 2.192108 1.808526 0.000000 14 H 4.019604 2.426886 3.047862 0.000000 15 H 4.446196 4.247917 3.760805 2.425401 0.000000 16 H 3.377538 3.762285 2.560895 3.048091 1.808526 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 -1.067422 -1.207812 0.180318 2 6 0 -1.389716 -0.003141 -0.414080 3 6 0 -1.072441 1.204765 0.176447 4 6 0 1.067546 1.207809 0.180241 5 6 0 1.389699 0.003214 -0.414129 6 6 0 1.072308 -1.204705 0.176566 7 1 0 -1.272176 -2.126852 -0.336154 8 1 0 -1.092539 -1.280065 1.251847 9 1 0 -1.566649 -0.005258 -1.475836 10 1 0 -1.280527 2.120967 -0.343791 11 1 0 -1.099892 1.281220 1.247643 12 1 0 1.273454 2.127104 -0.335329 13 1 0 1.092211 1.279344 1.251875 14 1 0 1.566807 0.005095 -1.475854 15 1 0 1.279342 -2.120800 -0.344262 16 1 0 1.100119 -1.281536 1.247681 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353465 3.7588948 2.3805001 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8374562932 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602801692 A.U. after 9 cycles Convg = 0.5655D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028772 -0.000001448 -0.000078778 2 6 0.000027145 -0.000006784 0.000004530 3 6 -0.000007004 -0.000006877 0.000115625 4 6 0.000086488 0.000057154 -0.000007257 5 6 0.000039624 -0.000055267 -0.000005506 6 6 -0.000070577 -0.000009151 -0.000016559 7 1 -0.000030828 -0.000003489 0.000018988 8 1 0.000003791 -0.000007423 -0.000006932 9 1 0.000017635 -0.000005365 0.000025524 10 1 0.000021915 0.000023458 -0.000058856 11 1 -0.000008185 -0.000016262 -0.000017035 12 1 -0.000069555 -0.000032038 -0.000009174 13 1 -0.000032720 0.000028519 0.000005401 14 1 0.000023411 0.000012413 0.000017858 15 1 0.000023771 -0.000009865 0.000000766 16 1 0.000003860 0.000032425 0.000011405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115625 RMS 0.000035470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053295 RMS 0.000019090 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13986 0.00199 0.01423 0.01568 0.01781 Eigenvalues --- 0.02066 0.04130 0.04876 0.05314 0.05659 Eigenvalues --- 0.06294 0.06438 0.06467 0.06648 0.07378 Eigenvalues --- 0.07775 0.07872 0.08193 0.08285 0.08703 Eigenvalues --- 0.09560 0.10211 0.10665 0.14973 0.14982 Eigenvalues --- 0.15915 0.19260 0.25624 0.36011 0.36029 Eigenvalues --- 0.36029 0.36047 0.36053 0.36059 0.36060 Eigenvalues --- 0.36165 0.36367 0.37003 0.38006 0.39377 Eigenvalues --- 0.41511 0.487961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R4 R12 1 0.58780 -0.55024 -0.19641 -0.19506 0.18118 R1 D27 D3 A28 A25 1 0.18004 -0.12104 0.11428 0.11314 0.10951 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06447 0.18004 -0.00001 -0.13986 2 R2 0.00416 0.00270 -0.00007 0.00199 3 R3 0.00345 0.00733 0.00001 0.01423 4 R4 -0.06497 -0.19506 -0.00003 0.01568 5 R5 -0.00001 0.00167 -0.00003 0.01781 6 R6 0.57997 0.58780 0.00000 0.02066 7 R7 -0.00421 -0.00300 0.00000 0.04130 8 R8 -0.00350 -0.00120 0.00005 0.04876 9 R9 -0.06492 -0.19641 -0.00002 0.05314 10 R10 -0.00421 -0.00343 -0.00001 0.05659 11 R11 -0.00350 -0.00056 0.00001 0.06294 12 R12 0.06481 0.18118 -0.00001 0.06438 13 R13 0.00000 0.00193 0.00000 0.06467 14 R14 0.00415 0.00311 -0.00003 0.06648 15 R15 0.00345 0.00679 0.00002 0.07378 16 R16 -0.57862 -0.55024 0.00003 0.07775 17 A1 -0.04582 -0.05066 0.00000 0.07872 18 A2 -0.02090 -0.02028 0.00003 0.08193 19 A3 -0.01833 -0.02168 -0.00001 0.08285 20 A4 0.00014 -0.01254 0.00000 0.08703 21 A5 -0.01022 0.00138 -0.00004 0.09560 22 A6 0.00976 0.00226 -0.00003 0.10211 23 A7 -0.10760 -0.07715 0.00004 0.10665 24 A8 0.04611 0.03604 0.00002 0.14973 25 A9 0.02076 0.00802 0.00000 0.14982 26 A10 -0.04623 0.05965 0.00000 0.15915 27 A11 -0.00999 -0.07547 0.00001 0.19260 28 A12 0.01839 0.00231 0.00009 0.25624 29 A13 -0.10757 -0.07970 -0.00002 0.36011 30 A14 -0.04649 0.05094 0.00001 0.36029 31 A15 -0.00982 -0.06842 0.00000 0.36029 32 A16 0.04638 0.04244 0.00000 0.36047 33 A17 0.02041 0.00288 0.00000 0.36053 34 A18 0.01838 0.00302 0.00000 0.36059 35 A19 -0.00055 -0.01425 0.00000 0.36060 36 A20 0.01005 0.00573 0.00000 0.36165 37 A21 -0.00979 0.00128 0.00000 0.36367 38 A22 -0.04625 -0.05508 -0.00002 0.37003 39 A23 -0.02059 -0.01756 0.00008 0.38006 40 A24 -0.01834 -0.02257 0.00000 0.39377 41 A25 0.10796 0.10951 0.00001 0.41511 42 A26 0.04595 0.00190 0.00002 0.48796 43 A27 0.00990 0.07005 0.000001000.00000 44 A28 0.10944 0.11314 0.000001000.00000 45 A29 0.04611 0.01132 0.000001000.00000 46 A30 0.00821 0.06169 0.000001000.00000 47 D1 -0.16539 -0.08286 0.000001000.00000 48 D2 -0.16437 -0.10901 0.000001000.00000 49 D3 0.01518 0.11428 0.000001000.00000 50 D4 0.01620 0.08813 0.000001000.00000 51 D5 -0.05480 -0.08224 0.000001000.00000 52 D6 -0.16607 -0.04499 0.000001000.00000 53 D7 0.01440 0.05082 0.000001000.00000 54 D8 -0.05174 -0.05591 0.000001000.00000 55 D9 -0.16302 -0.01866 0.000001000.00000 56 D10 0.01746 0.07716 0.000001000.00000 57 D11 -0.00041 0.01618 0.000001000.00000 58 D12 -0.01192 0.05262 0.000001000.00000 59 D13 -0.00093 0.04623 0.000001000.00000 60 D14 0.01152 -0.01786 0.000001000.00000 61 D15 0.00002 0.01858 0.000001000.00000 62 D16 0.01101 0.01219 0.000001000.00000 63 D17 0.00050 -0.01006 0.000001000.00000 64 D18 -0.01101 0.02637 0.000001000.00000 65 D19 -0.00001 0.01998 0.000001000.00000 66 D20 0.05650 0.06770 0.000001000.00000 67 D21 0.05363 0.04641 0.000001000.00000 68 D22 0.16806 0.04011 0.000001000.00000 69 D23 0.16518 0.01882 0.000001000.00000 70 D24 -0.01251 -0.06010 0.000001000.00000 71 D25 -0.01538 -0.08139 0.000001000.00000 72 D26 0.16529 0.08139 0.000001000.00000 73 D27 -0.01529 -0.12104 0.000001000.00000 74 D28 0.16412 0.10177 0.000001000.00000 75 D29 -0.01646 -0.10066 0.000001000.00000 76 D30 -0.05409 -0.02761 0.000001000.00000 77 D31 -0.05307 -0.05376 0.000001000.00000 78 D32 0.00042 0.01516 0.000001000.00000 79 D33 -0.01186 0.02584 0.000001000.00000 80 D34 -0.00046 0.03353 0.000001000.00000 81 D35 0.01226 0.00374 0.000001000.00000 82 D36 -0.00002 0.01442 0.000001000.00000 83 D37 0.01139 0.02212 0.000001000.00000 84 D38 0.00127 -0.00232 0.000001000.00000 85 D39 -0.01101 0.00837 0.000001000.00000 86 D40 0.00039 0.01606 0.000001000.00000 87 D41 0.05302 0.01406 0.000001000.00000 88 D42 0.05185 0.03444 0.000001000.00000 RFO step: Lambda0=1.185924720D-09 Lambda=-2.96002740D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00457936 RMS(Int)= 0.00000890 Iteration 2 RMS(Cart)= 0.00001146 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61057 -0.00002 0.00000 0.00044 0.00044 2.61101 R2 2.02941 0.00001 0.00000 0.00006 0.00006 2.02947 R3 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03003 R4 2.61057 0.00002 0.00000 -0.00032 -0.00032 2.61025 R5 2.03410 -0.00003 0.00000 -0.00009 -0.00009 2.03401 R6 4.04400 0.00001 0.00000 0.00259 0.00259 4.04659 R7 2.02948 0.00000 0.00000 -0.00004 -0.00004 2.02943 R8 2.03008 -0.00002 0.00000 -0.00017 -0.00017 2.02991 R9 2.61036 0.00003 0.00000 0.00005 0.00005 2.61041 R10 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R11 2.03014 -0.00002 0.00000 -0.00026 -0.00026 2.02988 R12 2.61078 -0.00002 0.00000 0.00009 0.00009 2.61087 R13 2.03410 -0.00003 0.00000 -0.00009 -0.00009 2.03400 R14 2.02946 0.00000 0.00000 0.00000 0.00000 2.02946 R15 2.02999 0.00001 0.00000 0.00006 0.00006 2.03006 R16 4.04351 0.00001 0.00000 -0.00067 -0.00067 4.04284 A1 2.08847 -0.00001 0.00000 -0.00065 -0.00065 2.08782 A2 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A3 2.00169 0.00000 0.00000 -0.00012 -0.00012 2.00158 A4 2.12348 0.00005 0.00000 0.00043 0.00042 2.12390 A5 2.04997 -0.00003 0.00000 0.00011 0.00011 2.05008 A6 2.05006 -0.00002 0.00000 -0.00002 -0.00001 2.05004 A7 1.80459 -0.00001 0.00000 -0.00108 -0.00109 1.80350 A8 2.08790 0.00000 0.00000 0.00067 0.00066 2.08857 A9 2.07442 0.00001 0.00000 0.00045 0.00045 2.07487 A10 1.76543 -0.00003 0.00000 -0.00270 -0.00270 1.76273 A11 1.59448 0.00000 0.00000 0.00013 0.00014 1.59462 A12 2.00134 0.00001 0.00000 0.00078 0.00078 2.00212 A13 1.80412 -0.00001 0.00000 -0.00016 -0.00017 1.80395 A14 1.76410 -0.00001 0.00000 -0.00081 -0.00081 1.76329 A15 1.59562 -0.00002 0.00000 -0.00169 -0.00169 1.59393 A16 2.08886 -0.00001 0.00000 -0.00086 -0.00086 2.08800 A17 2.07365 0.00002 0.00000 0.00170 0.00170 2.07535 A18 2.00147 0.00001 0.00000 0.00057 0.00057 2.00204 A19 2.12338 0.00005 0.00000 0.00047 0.00047 2.12385 A20 2.05022 -0.00003 0.00000 -0.00013 -0.00013 2.05009 A21 2.04998 -0.00002 0.00000 0.00005 0.00005 2.05003 A22 2.08767 0.00000 0.00000 0.00073 0.00073 2.08840 A23 2.07476 -0.00001 0.00000 -0.00110 -0.00109 2.07367 A24 2.00156 0.00000 0.00000 0.00010 0.00010 2.00166 A25 1.80419 -0.00001 0.00000 0.00040 0.00039 1.80458 A26 1.76304 0.00003 0.00000 0.00184 0.00184 1.76488 A27 1.59603 -0.00001 0.00000 -0.00074 -0.00073 1.59529 A28 1.80467 0.00000 0.00000 -0.00043 -0.00044 1.80424 A29 1.76439 0.00001 0.00000 -0.00014 -0.00014 1.76425 A30 1.59484 0.00000 0.00000 0.00107 0.00107 1.59590 D1 -3.07280 -0.00001 0.00000 0.00046 0.00046 -3.07233 D2 -0.30481 -0.00002 0.00000 0.00203 0.00203 -0.30278 D3 0.59975 0.00000 0.00000 0.00208 0.00208 0.60183 D4 -2.91545 0.00000 0.00000 0.00365 0.00364 -2.91181 D5 1.12842 -0.00001 0.00000 0.00376 0.00376 1.13218 D6 3.07194 -0.00005 0.00000 -0.00004 -0.00005 3.07190 D7 -0.60207 0.00000 0.00000 0.00410 0.00410 -0.59798 D8 -1.63955 0.00000 0.00000 0.00217 0.00217 -1.63738 D9 0.30397 -0.00005 0.00000 -0.00163 -0.00164 0.30234 D10 2.91314 0.00000 0.00000 0.00251 0.00251 2.91565 D11 0.00411 -0.00001 0.00000 -0.00729 -0.00729 -0.00318 D12 2.17555 -0.00003 0.00000 -0.00865 -0.00865 2.16690 D13 -2.09191 -0.00003 0.00000 -0.00855 -0.00855 -2.10046 D14 -2.16702 0.00001 0.00000 -0.00645 -0.00645 -2.17347 D15 0.00442 -0.00002 0.00000 -0.00781 -0.00781 -0.00339 D16 2.02015 -0.00001 0.00000 -0.00771 -0.00771 2.01244 D17 2.10068 0.00000 0.00000 -0.00696 -0.00696 2.09372 D18 -2.01107 -0.00002 0.00000 -0.00832 -0.00832 -2.01939 D19 0.00466 -0.00002 0.00000 -0.00822 -0.00822 -0.00356 D20 -1.13232 0.00002 0.00000 0.00319 0.00319 -1.12913 D21 1.63588 0.00001 0.00000 0.00437 0.00437 1.64025 D22 -3.07432 0.00004 0.00000 0.00472 0.00473 -3.06959 D23 -0.30612 0.00004 0.00000 0.00590 0.00591 -0.30021 D24 0.59900 0.00000 0.00000 0.00164 0.00164 0.60064 D25 -2.91599 0.00000 0.00000 0.00282 0.00282 -2.91317 D26 3.07075 0.00000 0.00000 0.00377 0.00377 3.07452 D27 -0.60252 -0.00001 0.00000 0.00326 0.00326 -0.59926 D28 0.30250 0.00001 0.00000 0.00263 0.00263 0.30513 D29 2.91242 0.00001 0.00000 0.00211 0.00211 2.91454 D30 -1.13226 0.00002 0.00000 0.00272 0.00272 -1.12954 D31 1.63573 0.00001 0.00000 0.00428 0.00428 1.64001 D32 0.00398 -0.00001 0.00000 -0.00718 -0.00718 -0.00320 D33 -2.16649 -0.00002 0.00000 -0.00775 -0.00775 -2.17424 D34 2.10102 -0.00002 0.00000 -0.00808 -0.00808 2.09294 D35 2.17457 -0.00001 0.00000 -0.00696 -0.00696 2.16761 D36 0.00410 -0.00001 0.00000 -0.00754 -0.00753 -0.00344 D37 -2.01158 -0.00002 0.00000 -0.00787 -0.00787 -2.01945 D38 -2.09269 0.00000 0.00000 -0.00703 -0.00703 -2.09972 D39 2.02002 -0.00001 0.00000 -0.00760 -0.00760 2.01242 D40 0.00434 -0.00001 0.00000 -0.00793 -0.00793 -0.00359 D41 1.12856 -0.00001 0.00000 0.00391 0.00390 1.13246 D42 -1.63969 0.00000 0.00000 0.00276 0.00276 -1.63692 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.014535 0.001800 NO RMS Displacement 0.004580 0.001200 NO Predicted change in Energy=-1.481005D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375702 -2.885272 -0.078567 2 6 0 -1.219209 -1.819678 0.170553 3 6 0 -0.739667 -0.603391 0.616240 4 6 0 0.456031 0.085932 -1.021008 5 6 0 0.335999 -0.926972 -1.952562 6 6 0 0.823740 -2.196831 -1.710845 7 1 0 -0.775807 -3.795307 -0.484920 8 1 0 0.493081 -3.014067 0.540003 9 1 0 -2.183841 -1.828051 -0.306888 10 1 0 -1.415672 0.222141 0.738052 11 1 0 0.108751 -0.590048 1.274930 12 1 0 0.006924 1.041927 -1.215210 13 1 0 1.331817 0.119127 -0.399934 14 1 0 -0.429322 -0.823657 -2.702318 15 1 0 0.658324 -2.975697 -2.431509 16 1 0 1.722027 -2.304858 -1.131668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381687 0.000000 3 C 2.412925 1.381285 0.000000 4 C 3.226148 2.803140 2.141364 0.000000 5 C 2.802377 2.779067 2.803658 1.381367 0.000000 6 C 2.139379 2.802775 3.224688 2.412902 1.381616 7 H 1.073951 2.128230 3.376712 4.107168 3.408435 8 H 1.074244 2.120141 2.708660 3.471041 3.254769 9 H 2.106945 1.076353 2.106560 3.337997 3.141620 10 H 3.377043 2.128303 1.073930 2.572181 3.410017 11 H 2.708266 2.120169 1.074181 2.418446 3.252978 12 H 4.106245 3.407715 2.572679 1.073935 2.128036 13 H 3.470636 3.254559 2.417786 1.074167 2.120525 14 H 3.337245 3.141555 3.340307 2.106658 1.076348 15 H 2.571716 3.410607 4.107430 3.376982 2.128511 16 H 2.417926 3.253006 3.465560 2.707558 2.119790 6 7 8 9 10 6 C 0.000000 7 H 2.572268 0.000000 8 H 2.417339 1.808557 0.000000 9 H 3.339556 2.425768 3.047912 0.000000 10 H 4.106518 4.247938 3.762394 2.425958 0.000000 11 H 3.465230 3.762074 2.561971 3.048078 1.808800 12 H 3.376743 4.954272 4.446145 3.723073 2.551678 13 H 2.709298 4.446582 3.376962 4.019952 2.975621 14 H 2.106844 3.723923 4.020120 3.134522 3.728636 15 H 1.073941 2.552979 2.976350 3.729478 4.957191 16 H 1.074261 2.979747 2.192663 4.020374 4.441478 11 12 13 14 15 11 H 0.000000 12 H 2.979011 0.000000 13 H 2.191801 1.808749 0.000000 14 H 4.020273 2.425325 3.048183 0.000000 15 H 4.441964 4.247941 3.762821 2.426435 0.000000 16 H 3.366741 3.761585 2.561914 3.047819 1.808612 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 1.071337 1.205544 0.176865 2 6 0 1.389504 -0.002209 -0.414033 3 6 0 1.069043 -1.207378 0.179955 4 6 0 -1.072318 -1.205425 0.176983 5 6 0 -1.389560 0.002153 -0.414024 6 6 0 -1.068039 1.207472 0.179855 7 1 0 1.278565 2.121952 -0.343350 8 1 0 1.099215 1.281618 1.248049 9 1 0 1.567261 -0.003843 -1.475605 10 1 0 1.273781 -2.125979 -0.337326 11 1 0 1.093075 -1.280343 1.251385 12 1 0 -1.277884 -2.121795 -0.343926 13 1 0 -1.098722 -1.282156 1.248080 14 1 0 -1.567252 0.003712 -1.475602 15 1 0 -1.274402 2.126139 -0.336686 16 1 0 -1.093444 1.279750 1.251380 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343698 3.7585349 2.3800456 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8241443787 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602802265 A.U. after 15 cycles Convg = 0.1733D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000198454 0.000057662 -0.000214280 2 6 -0.000018515 0.000201128 0.000278571 3 6 -0.000247444 -0.000244215 -0.000048763 4 6 -0.000061340 -0.000122188 -0.000322698 5 6 0.000146944 0.000316044 0.000062640 6 6 -0.000109878 -0.000122658 0.000233980 7 1 0.000007392 0.000002961 0.000007026 8 1 0.000001673 -0.000015271 0.000011269 9 1 0.000018160 0.000019696 -0.000042934 10 1 -0.000008101 -0.000031082 0.000032026 11 1 0.000011139 -0.000013440 0.000025146 12 1 0.000067173 0.000017077 -0.000020340 13 1 0.000029117 -0.000037777 -0.000003054 14 1 -0.000035199 -0.000007731 0.000025982 15 1 -0.000027725 0.000014580 0.000006885 16 1 0.000028148 -0.000034786 -0.000031454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322698 RMS 0.000119014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000282202 RMS 0.000058198 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13661 0.00321 0.01422 0.01613 0.01716 Eigenvalues --- 0.02064 0.04128 0.04574 0.05311 0.05592 Eigenvalues --- 0.06291 0.06350 0.06464 0.06642 0.07355 Eigenvalues --- 0.07740 0.07873 0.08201 0.08285 0.08703 Eigenvalues --- 0.09567 0.10201 0.10706 0.14980 0.14989 Eigenvalues --- 0.15910 0.19260 0.25666 0.36010 0.36029 Eigenvalues --- 0.36029 0.36046 0.36053 0.36059 0.36060 Eigenvalues --- 0.36165 0.36367 0.36997 0.38021 0.39377 Eigenvalues --- 0.41512 0.488581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R4 R12 1 0.60637 -0.53356 -0.19670 -0.19612 0.17935 R1 D3 A28 A25 D28 1 0.17880 0.11287 0.11077 0.10875 0.10632 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06455 0.17880 0.00042 -0.13661 2 R2 0.00417 0.00266 0.00005 0.00321 3 R3 0.00345 0.00747 0.00001 0.01422 4 R4 -0.06489 -0.19612 0.00007 0.01613 5 R5 -0.00001 0.00177 -0.00002 0.01716 6 R6 0.58032 0.60637 0.00000 0.02064 7 R7 -0.00420 -0.00343 0.00000 0.04128 8 R8 -0.00349 -0.00178 -0.00006 0.04574 9 R9 -0.06492 -0.19670 -0.00001 0.05311 10 R10 -0.00421 -0.00376 0.00000 0.05592 11 R11 -0.00349 -0.00126 0.00002 0.06291 12 R12 0.06481 0.17935 0.00011 0.06350 13 R13 0.00000 0.00203 0.00001 0.06464 14 R14 0.00416 0.00298 -0.00001 0.06642 15 R15 0.00345 0.00706 -0.00001 0.07355 16 R16 -0.57829 -0.53356 0.00003 0.07740 17 A1 -0.04589 -0.05208 0.00000 0.07873 18 A2 -0.02105 -0.01735 -0.00007 0.08201 19 A3 -0.01839 -0.02113 -0.00001 0.08285 20 A4 -0.00020 -0.01005 0.00000 0.08703 21 A5 -0.01002 0.00066 0.00000 0.09567 22 A6 0.00999 0.00166 0.00002 0.10201 23 A7 -0.10788 -0.08021 0.00001 0.10706 24 A8 0.04587 0.03841 0.00001 0.14980 25 A9 0.02049 0.00831 0.00001 0.14989 26 A10 -0.04623 0.05886 -0.00001 0.15910 27 A11 -0.00963 -0.08186 0.00001 0.19260 28 A12 0.01822 0.00444 0.00003 0.25666 29 A13 -0.10781 -0.08073 0.00001 0.36010 30 A14 -0.04649 0.05352 0.00000 0.36029 31 A15 -0.00950 -0.07833 0.00000 0.36029 32 A16 0.04609 0.04187 0.00000 0.36046 33 A17 0.02033 0.00563 0.00002 0.36053 34 A18 0.01823 0.00481 0.00000 0.36059 35 A19 -0.00009 -0.01122 0.00000 0.36060 36 A20 0.00987 0.00508 -0.00003 0.36165 37 A21 -0.00998 0.00010 0.00000 0.36367 38 A22 -0.04636 -0.05359 -0.00012 0.36997 39 A23 -0.02055 -0.01694 -0.00021 0.38021 40 A24 -0.01838 -0.02157 0.00000 0.39377 41 A25 0.10767 0.10875 0.00000 0.41512 42 A26 0.04599 0.00430 -0.00018 0.48858 43 A27 0.01021 0.06390 0.000001000.00000 44 A28 0.10921 0.11077 0.000001000.00000 45 A29 0.04615 0.01012 0.000001000.00000 46 A30 0.00846 0.05899 0.000001000.00000 47 D1 -0.16576 -0.07917 0.000001000.00000 48 D2 -0.16445 -0.10207 0.000001000.00000 49 D3 0.01473 0.11287 0.000001000.00000 50 D4 0.01604 0.08996 0.000001000.00000 51 D5 -0.05417 -0.07222 0.000001000.00000 52 D6 -0.16573 -0.03706 0.000001000.00000 53 D7 0.01491 0.07021 0.000001000.00000 54 D8 -0.05143 -0.04911 0.000001000.00000 55 D9 -0.16298 -0.01395 0.000001000.00000 56 D10 0.01766 0.09331 0.000001000.00000 57 D11 -0.00012 -0.00019 0.000001000.00000 58 D12 -0.01180 0.03633 0.000001000.00000 59 D13 -0.00078 0.02983 0.000001000.00000 60 D14 0.01162 -0.03535 0.000001000.00000 61 D15 -0.00007 0.00116 0.000001000.00000 62 D16 0.01096 -0.00534 0.000001000.00000 63 D17 0.00062 -0.02836 0.000001000.00000 64 D18 -0.01107 0.00816 0.000001000.00000 65 D19 -0.00005 0.00165 0.000001000.00000 66 D20 0.05607 0.07335 0.000001000.00000 67 D21 0.05343 0.05527 0.000001000.00000 68 D22 0.16773 0.04352 0.000001000.00000 69 D23 0.16509 0.02544 0.000001000.00000 70 D24 -0.01293 -0.06614 0.000001000.00000 71 D25 -0.01557 -0.08421 0.000001000.00000 72 D26 0.16564 0.08925 0.000001000.00000 73 D27 -0.01492 -0.10622 0.000001000.00000 74 D28 0.16426 0.10632 0.000001000.00000 75 D29 -0.01630 -0.08916 0.000001000.00000 76 D30 -0.05466 -0.02220 0.000001000.00000 77 D31 -0.05335 -0.04511 0.000001000.00000 78 D32 0.00008 -0.00198 0.000001000.00000 79 D33 -0.01198 0.00854 0.000001000.00000 80 D34 -0.00065 0.01593 0.000001000.00000 81 D35 0.01208 -0.01401 0.000001000.00000 82 D36 0.00003 -0.00349 0.000001000.00000 83 D37 0.01136 0.00390 0.000001000.00000 84 D38 0.00112 -0.02052 0.000001000.00000 85 D39 -0.01094 -0.01000 0.000001000.00000 86 D40 0.00039 -0.00261 0.000001000.00000 87 D41 0.05342 0.02427 0.000001000.00000 88 D42 0.05203 0.04133 0.000001000.00000 RFO step: Lambda0=1.269151902D-06 Lambda=-1.75107025D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00204526 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61101 0.00009 0.00000 -0.00040 -0.00040 2.61061 R2 2.02947 -0.00001 0.00000 -0.00003 -0.00003 2.02945 R3 2.03003 0.00001 0.00000 0.00001 0.00001 2.03003 R4 2.61025 -0.00028 0.00000 0.00026 0.00026 2.61051 R5 2.03401 0.00000 0.00000 0.00002 0.00002 2.03403 R6 4.04659 0.00024 0.00000 -0.00231 -0.00231 4.04428 R7 2.02943 -0.00002 0.00000 0.00001 0.00001 2.02944 R8 2.02991 0.00002 0.00000 0.00011 0.00011 2.03002 R9 2.61041 -0.00028 0.00000 0.00010 0.00010 2.61051 R10 2.02944 -0.00001 0.00000 0.00000 0.00000 2.02944 R11 2.02988 0.00002 0.00000 0.00013 0.00013 2.03001 R12 2.61087 0.00009 0.00000 -0.00027 -0.00027 2.61061 R13 2.03400 0.00001 0.00000 0.00002 0.00002 2.03403 R14 2.02946 -0.00001 0.00000 -0.00001 -0.00001 2.02945 R15 2.03006 0.00001 0.00000 -0.00002 -0.00002 2.03004 R16 4.04284 -0.00018 0.00000 0.00091 0.00091 4.04375 A1 2.08782 -0.00002 0.00000 0.00028 0.00028 2.08810 A2 2.07416 0.00001 0.00000 0.00015 0.00015 2.07431 A3 2.00158 0.00000 0.00000 0.00010 0.00010 2.00167 A4 2.12390 -0.00002 0.00000 -0.00013 -0.00013 2.12377 A5 2.05008 0.00001 0.00000 -0.00015 -0.00015 2.04994 A6 2.05004 0.00000 0.00000 -0.00007 -0.00007 2.04997 A7 1.80350 0.00000 0.00000 0.00078 0.00078 1.80428 A8 2.08857 0.00000 0.00000 -0.00044 -0.00044 2.08812 A9 2.07487 -0.00002 0.00000 -0.00039 -0.00039 2.07448 A10 1.76273 0.00004 0.00000 0.00127 0.00127 1.76400 A11 1.59462 0.00000 0.00000 0.00035 0.00035 1.59497 A12 2.00212 0.00000 0.00000 -0.00040 -0.00041 2.00171 A13 1.80395 -0.00001 0.00000 0.00038 0.00038 1.80433 A14 1.76329 0.00005 0.00000 0.00063 0.00063 1.76393 A15 1.59393 0.00000 0.00000 0.00104 0.00105 1.59498 A16 2.08800 0.00000 0.00000 0.00013 0.00013 2.08813 A17 2.07535 -0.00002 0.00000 -0.00087 -0.00087 2.07449 A18 2.00204 0.00000 0.00000 -0.00033 -0.00033 2.00171 A19 2.12385 -0.00002 0.00000 -0.00011 -0.00011 2.12374 A20 2.05009 -0.00001 0.00000 -0.00011 -0.00011 2.04998 A21 2.05003 0.00001 0.00000 -0.00009 -0.00009 2.04994 A22 2.08840 -0.00002 0.00000 -0.00029 -0.00029 2.08812 A23 2.07367 0.00001 0.00000 0.00062 0.00062 2.07428 A24 2.00166 0.00000 0.00000 0.00001 0.00001 2.00167 A25 1.80458 0.00004 0.00000 -0.00018 -0.00018 1.80440 A26 1.76488 -0.00001 0.00000 -0.00081 -0.00080 1.76407 A27 1.59529 -0.00001 0.00000 -0.00005 -0.00005 1.59524 A28 1.80424 0.00005 0.00000 0.00017 0.00016 1.80440 A29 1.76425 -0.00002 0.00000 -0.00012 -0.00012 1.76413 A30 1.59590 0.00000 0.00000 -0.00071 -0.00071 1.59519 D1 -3.07233 0.00002 0.00000 0.00019 0.00019 -3.07214 D2 -0.30278 -0.00002 0.00000 -0.00089 -0.00089 -0.30368 D3 0.60183 0.00004 0.00000 -0.00092 -0.00092 0.60091 D4 -2.91181 0.00000 0.00000 -0.00200 -0.00200 -2.91381 D5 1.13218 -0.00005 0.00000 -0.00191 -0.00191 1.13027 D6 3.07190 0.00000 0.00000 0.00001 0.00001 3.07191 D7 -0.59798 -0.00003 0.00000 -0.00267 -0.00267 -0.60064 D8 -1.63738 -0.00001 0.00000 -0.00082 -0.00082 -1.63819 D9 0.30234 0.00004 0.00000 0.00111 0.00111 0.30345 D10 2.91565 0.00000 0.00000 -0.00157 -0.00157 2.91408 D11 -0.00318 0.00001 0.00000 0.00321 0.00321 0.00003 D12 2.16690 0.00003 0.00000 0.00377 0.00377 2.17066 D13 -2.10046 0.00004 0.00000 0.00374 0.00374 -2.09671 D14 -2.17347 -0.00001 0.00000 0.00285 0.00285 -2.17062 D15 -0.00339 0.00001 0.00000 0.00341 0.00341 0.00002 D16 2.01244 0.00002 0.00000 0.00339 0.00339 2.01583 D17 2.09372 -0.00002 0.00000 0.00303 0.00303 2.09675 D18 -2.01939 0.00000 0.00000 0.00359 0.00359 -2.01580 D19 -0.00356 0.00001 0.00000 0.00357 0.00357 0.00001 D20 -1.12913 0.00004 0.00000 -0.00115 -0.00115 -1.13028 D21 1.64025 0.00000 0.00000 -0.00211 -0.00210 1.63814 D22 -3.06959 -0.00002 0.00000 -0.00227 -0.00227 -3.07186 D23 -0.30021 -0.00005 0.00000 -0.00322 -0.00322 -0.30344 D24 0.60064 0.00002 0.00000 0.00003 0.00003 0.60067 D25 -2.91317 -0.00001 0.00000 -0.00092 -0.00092 -2.91409 D26 3.07452 -0.00002 0.00000 -0.00233 -0.00233 3.07219 D27 -0.59926 -0.00005 0.00000 -0.00161 -0.00161 -0.60087 D28 0.30513 0.00001 0.00000 -0.00137 -0.00137 0.30376 D29 2.91454 -0.00001 0.00000 -0.00066 -0.00066 2.91388 D30 -1.12954 0.00002 0.00000 -0.00081 -0.00081 -1.13034 D31 1.64001 -0.00002 0.00000 -0.00189 -0.00189 1.63812 D32 -0.00320 0.00001 0.00000 0.00320 0.00320 0.00001 D33 -2.17424 0.00002 0.00000 0.00350 0.00350 -2.17074 D34 2.09294 0.00003 0.00000 0.00367 0.00367 2.09661 D35 2.16761 0.00000 0.00000 0.00310 0.00310 2.17070 D36 -0.00344 0.00001 0.00000 0.00340 0.00340 -0.00004 D37 -2.01945 0.00002 0.00000 0.00356 0.00356 -2.01588 D38 -2.09972 -0.00001 0.00000 0.00309 0.00309 -2.09664 D39 2.01242 0.00000 0.00000 0.00339 0.00339 2.01581 D40 -0.00359 0.00001 0.00000 0.00355 0.00355 -0.00004 D41 1.13246 -0.00002 0.00000 -0.00216 -0.00216 1.13031 D42 -1.63692 0.00002 0.00000 -0.00120 -0.00120 -1.63813 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.006275 0.001800 NO RMS Displacement 0.002045 0.001200 NO Predicted change in Energy=-2.410291D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.374557 -2.884850 -0.077414 2 6 0 -1.219188 -1.820173 0.170639 3 6 0 -0.740842 -0.602786 0.615024 4 6 0 0.456727 0.085295 -1.019777 5 6 0 0.336094 -0.926520 -1.952516 6 6 0 0.822831 -2.196841 -1.712008 7 1 0 -0.773308 -3.795843 -0.482913 8 1 0 0.494956 -3.011587 0.540560 9 1 0 -2.183441 -1.829848 -0.307563 10 1 0 -1.418084 0.221870 0.735947 11 1 0 0.106189 -0.588376 1.275569 12 1 0 0.010213 1.042538 -1.213806 13 1 0 1.332821 0.116392 -0.398908 14 1 0 -0.429643 -0.822117 -2.701714 15 1 0 0.655004 -2.975180 -2.432676 16 1 0 1.721698 -2.306675 -1.134094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381473 0.000000 3 C 2.412768 1.381421 0.000000 4 C 3.225034 2.802961 2.140141 0.000000 5 C 2.802872 2.779444 2.803009 1.381421 0.000000 6 C 2.139858 2.802871 3.225084 2.412750 1.381475 7 H 1.073936 2.128194 3.376704 4.106634 3.409328 8 H 1.074247 2.120046 2.708332 3.467967 3.253947 9 H 2.106670 1.076362 2.106642 3.338490 3.141645 10 H 3.376717 2.128162 1.073936 2.572185 3.409366 11 H 2.708408 2.120099 1.074239 2.417710 3.253880 12 H 4.106557 3.409286 2.572119 1.073935 2.128163 13 H 3.467846 3.253832 2.417717 1.074237 2.120101 14 H 3.338390 3.141642 3.338519 2.106648 1.076360 15 H 2.572044 3.409382 4.106716 3.376700 2.128207 16 H 2.417673 3.253893 3.467961 2.708272 2.120033 6 7 8 9 10 6 C 0.000000 7 H 2.571992 0.000000 8 H 2.417721 1.808603 0.000000 9 H 3.338386 2.425769 3.047889 0.000000 10 H 4.106623 4.247749 3.762067 2.425744 0.000000 11 H 3.467904 3.762130 2.561900 3.047945 1.808619 12 H 3.376704 4.955606 4.443951 3.726124 2.552463 13 H 2.708389 4.443919 3.371776 4.019987 2.977667 14 H 2.106674 3.726154 4.020075 3.134213 3.726183 15 H 1.073936 2.552476 2.977763 3.726212 4.955703 16 H 1.074249 2.977702 2.192319 4.020028 4.443965 11 12 13 14 15 11 H 0.000000 12 H 2.977596 0.000000 13 H 2.192076 1.808617 0.000000 14 H 4.020017 2.425754 3.047950 0.000000 15 H 4.443998 4.247759 3.762110 2.425803 0.000000 16 H 3.371779 3.762015 2.561831 3.047887 1.808605 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 1.069782 1.206508 0.178366 2 6 0 1.389712 0.000154 -0.413937 3 6 0 1.070223 -1.206260 0.178360 4 6 0 -1.069918 -1.206484 0.178378 5 6 0 -1.389732 -0.000165 -0.413939 6 6 0 -1.070076 1.206267 0.178359 7 1 0 1.275957 2.124028 -0.340274 8 1 0 1.096028 1.281031 1.249703 9 1 0 1.567099 0.000194 -1.475582 10 1 0 1.276514 -2.123721 -0.340339 11 1 0 1.096203 -1.280869 1.249690 12 1 0 -1.275948 -2.124008 -0.340308 13 1 0 -1.095873 -1.281086 1.249707 14 1 0 -1.567114 -0.000177 -1.475582 15 1 0 -1.276519 2.123751 -0.340238 16 1 0 -1.096290 1.280745 1.249702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349402 3.7588149 2.3802422 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8328781627 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602802488 A.U. after 10 cycles Convg = 0.1878D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022600 0.000006390 -0.000038366 2 6 -0.000000741 0.000018632 0.000059633 3 6 -0.000040803 -0.000032296 -0.000004318 4 6 -0.000012781 -0.000005437 -0.000050870 5 6 0.000042538 0.000040953 0.000004514 6 6 -0.000020491 -0.000017213 0.000033858 7 1 -0.000000239 0.000000074 0.000004063 8 1 0.000001348 -0.000005983 0.000000091 9 1 0.000001787 0.000006703 -0.000010302 10 1 0.000002347 -0.000001664 0.000002958 11 1 -0.000001181 -0.000005010 0.000003955 12 1 0.000006614 0.000001121 -0.000001967 13 1 0.000005310 -0.000002362 -0.000003605 14 1 -0.000010004 0.000000706 0.000004598 15 1 -0.000000001 0.000001358 0.000001161 16 1 0.000003697 -0.000005974 -0.000005400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059633 RMS 0.000019023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043841 RMS 0.000008632 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.13346 0.00308 0.01420 0.01517 0.01724 Eigenvalues --- 0.02065 0.04129 0.04547 0.05309 0.05550 Eigenvalues --- 0.06258 0.06297 0.06465 0.06640 0.07346 Eigenvalues --- 0.07742 0.07872 0.08180 0.08285 0.08703 Eigenvalues --- 0.09596 0.10201 0.10778 0.14974 0.14984 Eigenvalues --- 0.15914 0.19261 0.25671 0.36009 0.36029 Eigenvalues --- 0.36029 0.36046 0.36053 0.36059 0.36060 Eigenvalues --- 0.36167 0.36367 0.37006 0.37989 0.39377 Eigenvalues --- 0.41512 0.489661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R4 R12 1 0.58727 -0.55729 -0.19539 -0.19464 0.17989 R1 D3 D27 A28 A25 1 0.17924 0.11817 -0.11595 0.11353 0.11146 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06449 0.17924 0.00006 -0.13346 2 R2 0.00416 0.00294 0.00000 0.00308 3 R3 0.00345 0.00777 0.00000 0.01420 4 R4 -0.06494 -0.19464 -0.00001 0.01517 5 R5 -0.00001 0.00151 0.00001 0.01724 6 R6 0.58007 0.58727 0.00000 0.02065 7 R7 -0.00421 -0.00324 0.00000 0.04129 8 R8 -0.00350 -0.00181 0.00001 0.04547 9 R9 -0.06493 -0.19539 0.00000 0.05309 10 R10 -0.00421 -0.00358 0.00000 0.05550 11 R11 -0.00350 -0.00133 0.00002 0.06258 12 R12 0.06480 0.17989 -0.00001 0.06297 13 R13 0.00000 0.00177 0.00000 0.06465 14 R14 0.00416 0.00328 0.00000 0.06640 15 R15 0.00345 0.00738 0.00000 0.07346 16 R16 -0.57856 -0.55729 0.00001 0.07742 17 A1 -0.04585 -0.05270 0.00000 0.07872 18 A2 -0.02094 -0.01800 -0.00001 0.08180 19 A3 -0.01834 -0.02120 0.00000 0.08285 20 A4 -0.00006 -0.01407 0.00000 0.08703 21 A5 -0.01011 0.00241 0.00000 0.09596 22 A6 0.00987 0.00383 0.00000 0.10201 23 A7 -0.10768 -0.07827 0.00002 0.10778 24 A8 0.04601 0.03665 0.00000 0.14974 25 A9 0.02068 0.00878 0.00000 0.14984 26 A10 -0.04626 0.05538 0.00000 0.15914 27 A11 -0.00987 -0.07600 0.00001 0.19261 28 A12 0.01834 0.00392 0.00002 0.25671 29 A13 -0.10762 -0.07913 0.00000 0.36009 30 A14 -0.04653 0.04964 0.00000 0.36029 31 A15 -0.00972 -0.07192 0.00000 0.36029 32 A16 0.04628 0.04034 0.00000 0.36046 33 A17 0.02043 0.00590 0.00000 0.36053 34 A18 0.01834 0.00431 0.00000 0.36059 35 A19 -0.00032 -0.01527 0.00000 0.36060 36 A20 0.00993 0.00692 0.00000 0.36167 37 A21 -0.00989 0.00195 0.00000 0.36367 38 A22 -0.04629 -0.05492 -0.00001 0.37006 39 A23 -0.02053 -0.01692 -0.00003 0.37989 40 A24 -0.01834 -0.02165 0.00000 0.39377 41 A25 0.10788 0.11146 0.00000 0.41512 42 A26 0.04596 0.00132 -0.00002 0.48966 43 A27 0.00998 0.06716 0.000001000.00000 44 A28 0.10941 0.11353 0.000001000.00000 45 A29 0.04612 0.00746 0.000001000.00000 46 A30 0.00825 0.06194 0.000001000.00000 47 D1 -0.16547 -0.07710 0.000001000.00000 48 D2 -0.16437 -0.09973 0.000001000.00000 49 D3 0.01507 0.11817 0.000001000.00000 50 D4 0.01616 0.09554 0.000001000.00000 51 D5 -0.05460 -0.07702 0.000001000.00000 52 D6 -0.16599 -0.04562 0.000001000.00000 53 D7 0.01455 0.05712 0.000001000.00000 54 D8 -0.05164 -0.05410 0.000001000.00000 55 D9 -0.16302 -0.02270 0.000001000.00000 56 D10 0.01752 0.08004 0.000001000.00000 57 D11 -0.00025 0.00404 0.000001000.00000 58 D12 -0.01185 0.03785 0.000001000.00000 59 D13 -0.00084 0.03183 0.000001000.00000 60 D14 0.01156 -0.02846 0.000001000.00000 61 D15 -0.00004 0.00535 0.000001000.00000 62 D16 0.01097 -0.00067 0.000001000.00000 63 D17 0.00056 -0.02178 0.000001000.00000 64 D18 -0.01104 0.01203 0.000001000.00000 65 D19 -0.00004 0.00600 0.000001000.00000 66 D20 0.05642 0.07397 0.000001000.00000 67 D21 0.05360 0.05532 0.000001000.00000 68 D22 0.16797 0.04857 0.000001000.00000 69 D23 0.16515 0.02991 0.000001000.00000 70 D24 -0.01261 -0.05678 0.000001000.00000 71 D25 -0.01544 -0.07543 0.000001000.00000 72 D26 0.16536 0.08274 0.000001000.00000 73 D27 -0.01523 -0.11595 0.000001000.00000 74 D28 0.16416 0.10038 0.000001000.00000 75 D29 -0.01643 -0.09830 0.000001000.00000 76 D30 -0.05423 -0.02220 0.000001000.00000 77 D31 -0.05314 -0.04483 0.000001000.00000 78 D32 0.00022 0.00285 0.000001000.00000 79 D33 -0.01196 0.01487 0.000001000.00000 80 D34 -0.00058 0.02202 0.000001000.00000 81 D35 0.01219 -0.01014 0.000001000.00000 82 D36 0.00001 0.00188 0.000001000.00000 83 D37 0.01139 0.00903 0.000001000.00000 84 D38 0.00119 -0.01639 0.000001000.00000 85 D39 -0.01099 -0.00437 0.000001000.00000 86 D40 0.00039 0.00279 0.000001000.00000 87 D41 0.05306 0.01980 0.000001000.00000 88 D42 0.05186 0.03744 0.000001000.00000 RFO step: Lambda0=2.764116980D-08 Lambda=-3.00541599D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005583 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61061 0.00002 0.00000 -0.00004 -0.00004 2.61056 R2 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R3 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R4 2.61051 -0.00003 0.00000 0.00005 0.00005 2.61056 R5 2.03403 0.00000 0.00000 0.00001 0.00001 2.03404 R6 4.04428 0.00004 0.00000 -0.00027 -0.00027 4.04401 R7 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R8 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R9 2.61051 -0.00004 0.00000 0.00005 0.00005 2.61055 R10 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R11 2.03001 0.00000 0.00000 0.00001 0.00001 2.03003 R12 2.61061 0.00002 0.00000 -0.00004 -0.00004 2.61057 R13 2.03403 0.00000 0.00000 0.00002 0.00002 2.03404 R14 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R15 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R16 4.04375 -0.00002 0.00000 0.00024 0.00024 4.04398 A1 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A2 2.07431 0.00000 0.00000 0.00007 0.00007 2.07438 A3 2.00167 0.00000 0.00000 -0.00001 -0.00001 2.00166 A4 2.12377 0.00000 0.00000 0.00001 0.00001 2.12378 A5 2.04994 0.00000 0.00000 -0.00003 -0.00003 2.04991 A6 2.04997 -0.00001 0.00000 -0.00006 -0.00006 2.04991 A7 1.80428 0.00000 0.00000 0.00011 0.00011 1.80440 A8 2.08812 0.00000 0.00000 -0.00003 -0.00003 2.08810 A9 2.07448 0.00000 0.00000 -0.00009 -0.00009 2.07439 A10 1.76400 0.00000 0.00000 0.00009 0.00009 1.76409 A11 1.59497 0.00000 0.00000 0.00014 0.00014 1.59511 A12 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00166 A13 1.80433 0.00000 0.00000 0.00009 0.00009 1.80441 A14 1.76393 0.00001 0.00000 0.00014 0.00014 1.76407 A15 1.59498 0.00000 0.00000 0.00013 0.00013 1.59510 A16 2.08813 0.00000 0.00000 -0.00002 -0.00002 2.08810 A17 2.07449 0.00000 0.00000 -0.00010 -0.00010 2.07439 A18 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A19 2.12374 0.00001 0.00000 0.00003 0.00003 2.12377 A20 2.04998 -0.00001 0.00000 -0.00007 -0.00007 2.04991 A21 2.04994 0.00000 0.00000 -0.00003 -0.00003 2.04992 A22 2.08812 0.00000 0.00000 -0.00001 -0.00001 2.08810 A23 2.07428 0.00000 0.00000 0.00009 0.00009 2.07437 A24 2.00167 0.00000 0.00000 -0.00001 -0.00001 2.00166 A25 1.80440 0.00000 0.00000 0.00000 0.00000 1.80441 A26 1.76407 0.00000 0.00000 -0.00001 -0.00001 1.76406 A27 1.59524 0.00000 0.00000 -0.00011 -0.00011 1.59513 A28 1.80440 0.00001 0.00000 0.00001 0.00001 1.80441 A29 1.76413 0.00000 0.00000 -0.00005 -0.00005 1.76408 A30 1.59519 0.00000 0.00000 -0.00008 -0.00008 1.59511 D1 -3.07214 0.00000 0.00000 0.00017 0.00017 -3.07198 D2 -0.30368 -0.00001 0.00000 -0.00010 -0.00010 -0.30377 D3 0.60091 0.00001 0.00000 0.00005 0.00005 0.60096 D4 -2.91381 0.00000 0.00000 -0.00021 -0.00021 -2.91402 D5 1.13027 -0.00001 0.00000 -0.00010 -0.00010 1.13017 D6 3.07191 0.00000 0.00000 0.00008 0.00008 3.07199 D7 -0.60064 -0.00001 0.00000 -0.00030 -0.00030 -0.60094 D8 -1.63819 0.00000 0.00000 0.00016 0.00016 -1.63803 D9 0.30345 0.00001 0.00000 0.00034 0.00034 0.30378 D10 2.91408 0.00000 0.00000 -0.00004 -0.00004 2.91404 D11 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D12 2.17066 0.00000 0.00000 0.00005 0.00005 2.17072 D13 -2.09671 0.00000 0.00000 0.00004 0.00004 -2.09667 D14 -2.17062 0.00000 0.00000 -0.00007 -0.00007 -2.17069 D15 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D16 2.01583 0.00000 0.00000 -0.00001 -0.00001 2.01582 D17 2.09675 -0.00001 0.00000 -0.00005 -0.00005 2.09670 D18 -2.01580 0.00000 0.00000 0.00002 0.00002 -2.01578 D19 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D20 -1.13028 0.00001 0.00000 0.00010 0.00010 -1.13018 D21 1.63814 0.00000 0.00000 -0.00012 -0.00012 1.63802 D22 -3.07186 0.00000 0.00000 -0.00012 -0.00012 -3.07198 D23 -0.30344 -0.00001 0.00000 -0.00034 -0.00034 -0.30378 D24 0.60067 0.00001 0.00000 0.00028 0.00028 0.60094 D25 -2.91409 0.00000 0.00000 0.00005 0.00005 -2.91404 D26 3.07219 0.00000 0.00000 -0.00020 -0.00020 3.07199 D27 -0.60087 -0.00001 0.00000 -0.00008 -0.00008 -0.60096 D28 0.30376 0.00001 0.00000 0.00003 0.00003 0.30379 D29 2.91388 0.00000 0.00000 0.00015 0.00015 2.91403 D30 -1.13034 0.00001 0.00000 0.00016 0.00016 -1.13019 D31 1.63812 0.00000 0.00000 -0.00011 -0.00011 1.63802 D32 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.17074 0.00000 0.00000 0.00003 0.00003 -2.17071 D34 2.09661 0.00000 0.00000 0.00007 0.00007 2.09667 D35 2.17070 0.00000 0.00000 -0.00001 -0.00001 2.17070 D36 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D37 -2.01588 0.00000 0.00000 0.00006 0.00006 -2.01582 D38 -2.09664 0.00000 0.00000 -0.00005 -0.00005 -2.09668 D39 2.01581 0.00000 0.00000 -0.00001 -0.00001 2.01579 D40 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00001 D41 1.13031 0.00000 0.00000 -0.00014 -0.00014 1.13017 D42 -1.63813 0.00001 0.00000 0.00010 0.00010 -1.63803 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000165 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-1.206402D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3161 1.5089 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3814 1.5089 1.3162 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1401 1.5529 3.226 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0739 1.0855 1.0734 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3814 1.5089 1.3161 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 1.3162 1.5089 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0739 1.0734 1.0855 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1399 3.215 1.5529 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6392 121.866 112.7415 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.8492 121.824 112.8517 -DE/DX = 0.0 ! ! A3 A(7,1,8) 114.6873 116.3099 107.7136 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6831 124.8116 124.8086 -DE/DX = 0.0 ! ! A5 A(1,2,9) 117.4528 119.68 115.5055 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.4545 115.5006 119.678 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3778 100.0 64.112 -DE/DX = 0.0 ! ! A8 A(2,3,10) 119.6406 112.7374 121.8669 -DE/DX = 0.0 ! ! A9 A(2,3,11) 118.8592 112.8516 121.824 -DE/DX = 0.0 ! ! A10 A(4,3,10) 101.0698 111.1959 98.0777 -DE/DX = 0.0 ! ! A11 A(4,3,11) 91.3849 112.3166 108.8434 -DE/DX = 0.0 ! ! A12 A(10,3,11) 114.6896 107.7143 116.3088 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3804 100.0 64.1211 -DE/DX = 0.0 ! ! A14 A(3,4,12) 101.0655 111.1927 98.0639 -DE/DX = 0.0 ! ! A15 A(3,4,13) 91.3854 112.3163 108.8254 -DE/DX = 0.0 ! ! A16 A(5,4,12) 119.6408 112.7415 121.866 -DE/DX = 0.0 ! ! A17 A(5,4,13) 118.8595 112.8517 121.824 -DE/DX = 0.0 ! ! A18 A(12,4,13) 114.6896 107.7136 116.3099 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6814 124.8086 124.8116 -DE/DX = 0.0 ! ! A20 A(4,5,14) 117.4551 115.5055 119.68 -DE/DX = 0.0 ! ! A21 A(6,5,14) 117.4531 119.678 115.5006 -DE/DX = 0.0 ! ! A22 A(5,6,15) 119.6403 121.8669 112.7374 -DE/DX = 0.0 ! ! A23 A(5,6,16) 118.8477 121.824 112.8516 -DE/DX = 0.0 ! ! A24 A(15,6,16) 114.6873 116.3088 107.7143 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3846 64.5619 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.074 98.1218 111.1927 -DE/DX = 0.0 ! ! A27 A(6,1,8) 91.4006 108.323 112.3163 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3846 64.2067 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,15) 101.0774 98.0466 111.1959 -DE/DX = 0.0 ! ! A30 A(1,6,16) 91.3977 108.7809 112.3166 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -176.0208 -179.0902 127.1678 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) -17.3993 -0.1573 -53.8621 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 34.4295 1.0863 4.8478 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -166.949 -179.9808 -176.1822 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 64.7596 114.0 95.8757 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) 176.0073 -127.8381 179.1114 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) -34.4142 -5.5203 -1.0935 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) -93.8615 -64.9728 -83.0543 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) 17.3862 53.1891 0.1814 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) 166.9647 175.5069 179.9764 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0015 0.0 -0.0011 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) 124.3699 119.2996 121.5935 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) -120.1328 -119.9101 -116.9902 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) -124.3674 -119.2963 -121.5913 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 0.001 0.0034 0.0033 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) 115.4983 120.7936 121.4196 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) 120.1349 119.9102 116.98 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -115.4967 -120.7902 -121.4254 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 0.0006 0.0 -0.009 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -64.7604 -114.6722 -95.8657 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) 93.8586 64.2979 83.0672 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -176.0046 127.1678 -179.0902 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) -17.3856 -53.8621 -0.1573 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 34.4157 4.8478 1.0863 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) -166.9653 -176.1822 -179.9808 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 176.0235 179.1114 -127.1825 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) -34.4276 -1.0935 -4.8647 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 17.4041 0.1814 53.8447 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 166.953 179.9764 176.1625 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) -64.7638 -95.49 -114.6722 -DE/DX = 0.0 ! ! D31 D(6,1,2,9) 93.8576 83.4429 64.2979 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0003 0.0369 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,15) -124.3741 -121.5558 -119.2963 -DE/DX = 0.0 ! ! D34 D(2,1,6,16) 120.1267 117.0541 119.9102 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) 124.3721 121.5475 119.2996 -DE/DX = 0.0 ! ! D36 D(7,1,6,15) -0.0023 -0.0452 0.0034 -DE/DX = 0.0 ! ! D37 D(7,1,6,16) -115.5016 -121.4354 -120.7902 -DE/DX = 0.0 ! ! D38 D(8,1,6,5) -120.1284 -117.1948 -119.9101 -DE/DX = 0.0 ! ! D39 D(8,1,6,15) 115.4972 121.2125 120.7936 -DE/DX = 0.0 ! ! D40 D(8,1,6,16) -0.0021 -0.1777 0.0 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 64.7617 95.8515 114.6556 -DE/DX = 0.0 ! ! D42 D(14,5,6,1) -93.8577 -83.0785 -64.3173 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.374557 -2.884850 -0.077414 2 6 0 -1.219188 -1.820173 0.170639 3 6 0 -0.740842 -0.602786 0.615024 4 6 0 0.456727 0.085295 -1.019777 5 6 0 0.336094 -0.926520 -1.952516 6 6 0 0.822831 -2.196841 -1.712008 7 1 0 -0.773308 -3.795843 -0.482913 8 1 0 0.494956 -3.011587 0.540560 9 1 0 -2.183441 -1.829848 -0.307563 10 1 0 -1.418084 0.221870 0.735947 11 1 0 0.106189 -0.588376 1.275569 12 1 0 0.010213 1.042538 -1.213806 13 1 0 1.332821 0.116392 -0.398908 14 1 0 -0.429643 -0.822117 -2.701714 15 1 0 0.655004 -2.975180 -2.432676 16 1 0 1.721698 -2.306675 -1.134094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381473 0.000000 3 C 2.412768 1.381421 0.000000 4 C 3.225034 2.802961 2.140141 0.000000 5 C 2.802872 2.779444 2.803009 1.381421 0.000000 6 C 2.139858 2.802871 3.225084 2.412750 1.381475 7 H 1.073936 2.128194 3.376704 4.106634 3.409328 8 H 1.074247 2.120046 2.708332 3.467967 3.253947 9 H 2.106670 1.076362 2.106642 3.338490 3.141645 10 H 3.376717 2.128162 1.073936 2.572185 3.409366 11 H 2.708408 2.120099 1.074239 2.417710 3.253880 12 H 4.106557 3.409286 2.572119 1.073935 2.128163 13 H 3.467846 3.253832 2.417717 1.074237 2.120101 14 H 3.338390 3.141642 3.338519 2.106648 1.076360 15 H 2.572044 3.409382 4.106716 3.376700 2.128207 16 H 2.417673 3.253893 3.467961 2.708272 2.120033 6 7 8 9 10 6 C 0.000000 7 H 2.571992 0.000000 8 H 2.417721 1.808603 0.000000 9 H 3.338386 2.425769 3.047889 0.000000 10 H 4.106623 4.247749 3.762067 2.425744 0.000000 11 H 3.467904 3.762130 2.561900 3.047945 1.808619 12 H 3.376704 4.955606 4.443951 3.726124 2.552463 13 H 2.708389 4.443919 3.371776 4.019987 2.977667 14 H 2.106674 3.726154 4.020075 3.134213 3.726183 15 H 1.073936 2.552476 2.977763 3.726212 4.955703 16 H 1.074249 2.977702 2.192319 4.020028 4.443965 11 12 13 14 15 11 H 0.000000 12 H 2.977596 0.000000 13 H 2.192076 1.808617 0.000000 14 H 4.020017 2.425754 3.047950 0.000000 15 H 4.443998 4.247759 3.762110 2.425803 0.000000 16 H 3.371779 3.762015 2.561831 3.047887 1.808605 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 1.069782 1.206508 0.178366 2 6 0 1.389712 0.000154 -0.413937 3 6 0 1.070223 -1.206260 0.178360 4 6 0 -1.069918 -1.206484 0.178378 5 6 0 -1.389732 -0.000165 -0.413939 6 6 0 -1.070076 1.206267 0.178359 7 1 0 1.275957 2.124028 -0.340274 8 1 0 1.096028 1.281031 1.249703 9 1 0 1.567099 0.000194 -1.475582 10 1 0 1.276514 -2.123721 -0.340339 11 1 0 1.096203 -1.280869 1.249690 12 1 0 -1.275948 -2.124008 -0.340308 13 1 0 -1.095873 -1.281086 1.249707 14 1 0 -1.567114 -0.000177 -1.475582 15 1 0 -1.276519 2.123751 -0.340238 16 1 0 -1.096290 1.280745 1.249702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349402 3.7588149 2.3802422 ********************************************************************** 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 -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09238 -1.03909 -0.94467 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56348 -0.54064 -0.52289 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47663 -0.31347 -0.29213 Alpha virt. eigenvalues -- 0.14564 0.17067 0.26438 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31836 0.34069 0.35699 0.37639 0.38689 Alpha virt. eigenvalues -- 0.38924 0.42536 0.43028 0.48106 0.53553 Alpha virt. eigenvalues -- 0.59315 0.63305 0.84104 0.87176 0.96817 Alpha virt. eigenvalues -- 0.96902 0.98630 1.00488 1.01014 1.07036 Alpha virt. eigenvalues -- 1.08306 1.09472 1.12982 1.16181 1.18651 Alpha virt. eigenvalues -- 1.25692 1.25786 1.31744 1.32586 1.32652 Alpha virt. eigenvalues -- 1.36835 1.37298 1.37362 1.40832 1.41337 Alpha virt. eigenvalues -- 1.43862 1.46683 1.47397 1.61230 1.78594 Alpha virt. eigenvalues -- 1.84865 1.86657 1.97390 2.11075 2.63468 Alpha virt. eigenvalues -- 2.69577 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342143 0.439138 -0.105807 -0.020010 -0.033008 0.081278 2 C 0.439138 5.282018 0.439320 -0.032989 -0.086058 -0.033006 3 C -0.105807 0.439320 5.342113 0.081048 -0.032985 -0.020007 4 C -0.020010 -0.032989 0.081048 5.342109 0.439327 -0.105813 5 C -0.033008 -0.086058 -0.032985 0.439327 5.282021 0.439134 6 C 0.081278 -0.033006 -0.020007 -0.105813 0.439134 5.342138 7 H 0.392457 -0.044225 0.003247 0.000120 0.000417 -0.009498 8 H 0.395191 -0.054310 0.000910 0.000332 -0.000075 -0.016287 9 H -0.043461 0.407758 -0.043459 0.000474 -0.000293 0.000474 10 H 0.003246 -0.044230 0.392461 -0.009483 0.000417 0.000120 11 H 0.000911 -0.054300 0.395199 -0.016280 -0.000076 0.000332 12 H 0.000120 0.000417 -0.009485 0.392460 -0.044230 0.003246 13 H 0.000332 -0.000076 -0.016280 0.395200 -0.054299 0.000910 14 H 0.000474 -0.000293 0.000474 -0.043458 0.407757 -0.043461 15 H -0.009498 0.000417 0.000120 0.003247 -0.044223 0.392458 16 H -0.016289 -0.000075 0.000333 0.000910 -0.054313 0.395190 7 8 9 10 11 12 1 C 0.392457 0.395191 -0.043461 0.003246 0.000911 0.000120 2 C -0.044225 -0.054310 0.407758 -0.044230 -0.054300 0.000417 3 C 0.003247 0.000910 -0.043459 0.392461 0.395199 -0.009485 4 C 0.000120 0.000332 0.000474 -0.009483 -0.016280 0.392460 5 C 0.000417 -0.000075 -0.000293 0.000417 -0.000076 -0.044230 6 C -0.009498 -0.016287 0.000474 0.000120 0.000332 0.003246 7 H 0.468337 -0.023481 -0.002369 -0.000059 -0.000029 -0.000001 8 H -0.023481 0.477431 0.002373 -0.000029 0.001744 -0.000004 9 H -0.002369 0.002373 0.469717 -0.002368 0.002373 -0.000007 10 H -0.000059 -0.000029 -0.002368 0.468325 -0.023482 -0.000081 11 H -0.000029 0.001744 0.002373 -0.023482 0.477406 0.000226 12 H -0.000001 -0.000004 -0.000007 -0.000081 0.000226 0.468325 13 H -0.000004 -0.000069 -0.000006 0.000226 -0.001575 -0.023482 14 H -0.000007 -0.000006 0.000041 -0.000007 -0.000006 -0.002368 15 H -0.000081 0.000226 -0.000007 -0.000001 -0.000004 -0.000059 16 H 0.000226 -0.001575 -0.000006 -0.000004 -0.000069 -0.000029 13 14 15 16 1 C 0.000332 0.000474 -0.009498 -0.016289 2 C -0.000076 -0.000293 0.000417 -0.000075 3 C -0.016280 0.000474 0.000120 0.000333 4 C 0.395200 -0.043458 0.003247 0.000910 5 C -0.054299 0.407757 -0.044223 -0.054313 6 C 0.000910 -0.043461 0.392458 0.395190 7 H -0.000004 -0.000007 -0.000081 0.000226 8 H -0.000069 -0.000006 0.000226 -0.001575 9 H -0.000006 0.000041 -0.000007 -0.000006 10 H 0.000226 -0.000007 -0.000001 -0.000004 11 H -0.001575 -0.000006 -0.000004 -0.000069 12 H -0.023482 -0.002368 -0.000059 -0.000029 13 H 0.477405 0.002373 -0.000029 0.001745 14 H 0.002373 0.469717 -0.002369 0.002374 15 H -0.000029 -0.002369 0.468335 -0.023481 16 H 0.001745 0.002374 -0.023481 0.477435 Mulliken atomic charges: 1 1 C -0.427218 2 C -0.219504 3 C -0.427202 4 C -0.427195 5 C -0.219514 6 C -0.427209 7 H 0.214949 8 H 0.217628 9 H 0.208766 10 H 0.214949 11 H 0.217630 12 H 0.214951 13 H 0.217630 14 H 0.208765 15 H 0.214947 16 H 0.217629 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005358 2 C -0.010737 3 C 0.005376 4 C 0.005385 5 C -0.010749 6 C 0.005367 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= 0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8229 YY= -35.7152 ZZ= -36.1427 XY= -0.0013 XZ= 0.0000 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9293 YY= 3.1784 ZZ= 2.7509 XY= -0.0013 XZ= 0.0000 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= -0.0022 ZZZ= 1.4129 XYY= 0.0000 XXY= 0.0025 XXZ= -2.2495 XZZ= 0.0001 YZZ= -0.0009 YYZ= -1.4210 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1669 YYYY= -307.7698 ZZZZ= -89.1412 XXXY= -0.0090 XXXZ= 0.0002 YYYX= -0.0042 YYYZ= -0.0012 ZZZX= 0.0002 ZZZY= -0.0014 XXYY= -116.4710 XXZZ= -75.9948 YYZZ= -68.2313 XXYZ= 0.0002 YYXZ= 0.0001 ZZXY= -0.0001 N-N= 2.288328781627D+02 E-N=-9.960114434488D+02 KE= 2.312136091995D+02 1|1|UNPC-CHWS-LAP03|FTS|RHF|3-21G|C6H10|XX108|07-Nov-2011|0||# opt=qst 2 freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.37455 71047,-2.8848497588,-0.0774142949|C,-1.2191877857,-1.8201731879,0.1706 393614|C,-0.7408418078,-0.6027862187,0.615024337|C,0.4567274769,0.0852 952322,-1.0197768477|C,0.3360942646,-0.9265196717,-1.9525162191|C,0.82 28311657,-2.1968411868,-1.712008493|H,-0.773307679,-3.7958425796,-0.48 29130347|H,0.4949555319,-3.0115872285,0.5405596702|H,-2.1834409953,-1. 8298484345,-0.3075630791|H,-1.41808445,0.2218702599,0.7359467216|H,0.1 061893322,-0.5883755857,1.2755693041|H,0.010213454,1.0425378844,-1.213 8058538|H,1.3328211526,0.1163923756,-0.3989077499|H,-0.4296430404,-0.8 221172967,-2.7017143469|H,0.6550037877,-2.9751800396,-2.4326759333|H,1 .7216978374,-2.3066749935,-1.1340935621||Version=IA32W-G09RevB.01|Stat e=1-A|HF=-231.6028025|RMSD=1.878e-009|RMSF=1.902e-005|Dipole=0.0507322 ,-0.0027349,0.0360397|Quadrupole=0.0317539,1.6623103,-1.6940642,-1.206 5016,2.7446605,1.6716046|PG=C01 [X(C6H10)]||@ THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 2 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 07 08:42:16 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: D:\3rdyearlab\boat_ts_optimisedmodified.chk Charge = 0 Multiplicity = 1 C,0,-0.3745571047,-2.8848497588,-0.0774142949 C,0,-1.2191877857,-1.8201731879,0.1706393614 C,0,-0.7408418078,-0.6027862187,0.615024337 C,0,0.4567274769,0.0852952322,-1.0197768477 C,0,0.3360942646,-0.9265196717,-1.9525162191 C,0,0.8228311657,-2.1968411868,-1.712008493 H,0,-0.773307679,-3.7958425796,-0.4829130347 H,0,0.4949555319,-3.0115872285,0.5405596702 H,0,-2.1834409953,-1.8298484345,-0.3075630791 H,0,-1.41808445,0.2218702599,0.7359467216 H,0,0.1061893322,-0.5883755857,1.2755693041 H,0,0.010213454,1.0425378844,-1.2138058538 H,0,1.3328211526,0.1163923756,-0.3989077499 H,0,-0.4296430404,-0.8221172967,-2.7017143469 H,0,0.6550037877,-2.9751800396,-2.4326759333 H,0,1.7216978374,-2.3066749935,-1.1340935621 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1401 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0739 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,15) 1.0739 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1399 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6392 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.8492 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 114.6873 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6831 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 117.4528 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.4545 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3778 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 119.6406 calculate D2E/DX2 analytically ! ! A9 A(2,3,11) 118.8592 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 101.0698 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 91.3849 calculate D2E/DX2 analytically ! ! A12 A(10,3,11) 114.6896 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3804 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 101.0655 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 91.3854 calculate D2E/DX2 analytically ! ! A16 A(5,4,12) 119.6408 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 118.8595 calculate D2E/DX2 analytically ! ! A18 A(12,4,13) 114.6896 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6814 calculate D2E/DX2 analytically ! ! A20 A(4,5,14) 117.4551 calculate D2E/DX2 analytically ! ! A21 A(6,5,14) 117.4531 calculate D2E/DX2 analytically ! ! A22 A(5,6,15) 119.6403 calculate D2E/DX2 analytically ! ! A23 A(5,6,16) 118.8477 calculate D2E/DX2 analytically ! ! A24 A(15,6,16) 114.6873 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3846 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.074 calculate D2E/DX2 analytically ! ! A27 A(6,1,8) 91.4006 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3846 calculate D2E/DX2 analytically ! ! A29 A(1,6,15) 101.0774 calculate D2E/DX2 analytically ! ! A30 A(1,6,16) 91.3977 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -176.0208 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,9) -17.3993 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 34.4295 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -166.949 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 64.7596 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,10) 176.0073 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,11) -34.4142 calculate D2E/DX2 analytically ! ! D8 D(9,2,3,4) -93.8615 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,10) 17.3862 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,11) 166.9647 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0015 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,12) 124.3699 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,13) -120.1328 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,5) -124.3674 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,12) 0.001 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,13) 115.4983 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,5) 120.1349 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,12) -115.4967 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,13) 0.0006 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) -64.7604 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) 93.8586 calculate D2E/DX2 analytically ! ! D22 D(12,4,5,6) -176.0046 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,14) -17.3856 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,6) 34.4157 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,14) -166.9653 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,15) 176.0235 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,16) -34.4276 calculate D2E/DX2 analytically ! ! D28 D(14,5,6,15) 17.4041 calculate D2E/DX2 analytically ! ! D29 D(14,5,6,16) 166.953 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) -64.7638 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,9) 93.8576 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0003 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,15) -124.3741 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,16) 120.1267 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) 124.3721 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,15) -0.0023 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,16) -115.5016 calculate D2E/DX2 analytically ! ! D38 D(8,1,6,5) -120.1284 calculate D2E/DX2 analytically ! ! D39 D(8,1,6,15) 115.4972 calculate D2E/DX2 analytically ! ! D40 D(8,1,6,16) -0.0021 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) 64.7617 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,1) -93.8577 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.374557 -2.884850 -0.077414 2 6 0 -1.219188 -1.820173 0.170639 3 6 0 -0.740842 -0.602786 0.615024 4 6 0 0.456727 0.085295 -1.019777 5 6 0 0.336094 -0.926520 -1.952516 6 6 0 0.822831 -2.196841 -1.712008 7 1 0 -0.773308 -3.795843 -0.482913 8 1 0 0.494956 -3.011587 0.540560 9 1 0 -2.183441 -1.829848 -0.307563 10 1 0 -1.418084 0.221870 0.735947 11 1 0 0.106189 -0.588376 1.275569 12 1 0 0.010213 1.042538 -1.213806 13 1 0 1.332821 0.116392 -0.398908 14 1 0 -0.429643 -0.822117 -2.701714 15 1 0 0.655004 -2.975180 -2.432676 16 1 0 1.721698 -2.306675 -1.134094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381473 0.000000 3 C 2.412768 1.381421 0.000000 4 C 3.225034 2.802961 2.140141 0.000000 5 C 2.802872 2.779444 2.803009 1.381421 0.000000 6 C 2.139858 2.802871 3.225084 2.412750 1.381475 7 H 1.073936 2.128194 3.376704 4.106634 3.409328 8 H 1.074247 2.120046 2.708332 3.467967 3.253947 9 H 2.106670 1.076362 2.106642 3.338490 3.141645 10 H 3.376717 2.128162 1.073936 2.572185 3.409366 11 H 2.708408 2.120099 1.074239 2.417710 3.253880 12 H 4.106557 3.409286 2.572119 1.073935 2.128163 13 H 3.467846 3.253832 2.417717 1.074237 2.120101 14 H 3.338390 3.141642 3.338519 2.106648 1.076360 15 H 2.572044 3.409382 4.106716 3.376700 2.128207 16 H 2.417673 3.253893 3.467961 2.708272 2.120033 6 7 8 9 10 6 C 0.000000 7 H 2.571992 0.000000 8 H 2.417721 1.808603 0.000000 9 H 3.338386 2.425769 3.047889 0.000000 10 H 4.106623 4.247749 3.762067 2.425744 0.000000 11 H 3.467904 3.762130 2.561900 3.047945 1.808619 12 H 3.376704 4.955606 4.443951 3.726124 2.552463 13 H 2.708389 4.443919 3.371776 4.019987 2.977667 14 H 2.106674 3.726154 4.020075 3.134213 3.726183 15 H 1.073936 2.552476 2.977763 3.726212 4.955703 16 H 1.074249 2.977702 2.192319 4.020028 4.443965 11 12 13 14 15 11 H 0.000000 12 H 2.977596 0.000000 13 H 2.192076 1.808617 0.000000 14 H 4.020017 2.425754 3.047950 0.000000 15 H 4.443998 4.247759 3.762110 2.425803 0.000000 16 H 3.371779 3.762015 2.561831 3.047887 1.808605 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 1.069782 1.206508 0.178366 2 6 0 1.389712 0.000154 -0.413937 3 6 0 1.070223 -1.206260 0.178360 4 6 0 -1.069918 -1.206484 0.178378 5 6 0 -1.389732 -0.000165 -0.413939 6 6 0 -1.070076 1.206267 0.178359 7 1 0 1.275957 2.124028 -0.340274 8 1 0 1.096028 1.281031 1.249703 9 1 0 1.567099 0.000194 -1.475582 10 1 0 1.276514 -2.123721 -0.340339 11 1 0 1.096203 -1.280869 1.249690 12 1 0 -1.275948 -2.124008 -0.340308 13 1 0 -1.095873 -1.281086 1.249707 14 1 0 -1.567114 -0.000177 -1.475582 15 1 0 -1.276519 2.123751 -0.340238 16 1 0 -1.096290 1.280745 1.249702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349402 3.7588149 2.3802422 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8328781627 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: D:\3rdyearlab\boat_ts_optimisedmodified.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602802488 A.U. after 1 cycles Convg = 0.4180D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.24D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.01D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.20D-12 3.29D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.78D-13 1.17D-07. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-12 4.90D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.66D-08. Inverted reduced A of dimension 295 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09238 -1.03909 -0.94467 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56348 -0.54064 -0.52289 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47663 -0.31347 -0.29213 Alpha virt. eigenvalues -- 0.14564 0.17067 0.26438 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31836 0.34069 0.35699 0.37639 0.38689 Alpha virt. eigenvalues -- 0.38924 0.42536 0.43028 0.48106 0.53553 Alpha virt. eigenvalues -- 0.59315 0.63305 0.84104 0.87176 0.96817 Alpha virt. eigenvalues -- 0.96902 0.98630 1.00488 1.01014 1.07036 Alpha virt. eigenvalues -- 1.08306 1.09472 1.12982 1.16181 1.18651 Alpha virt. eigenvalues -- 1.25692 1.25786 1.31744 1.32586 1.32652 Alpha virt. eigenvalues -- 1.36835 1.37298 1.37362 1.40832 1.41337 Alpha virt. eigenvalues -- 1.43862 1.46683 1.47397 1.61230 1.78594 Alpha virt. eigenvalues -- 1.84865 1.86657 1.97390 2.11075 2.63468 Alpha virt. eigenvalues -- 2.69577 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342143 0.439138 -0.105807 -0.020010 -0.033008 0.081278 2 C 0.439138 5.282018 0.439320 -0.032989 -0.086058 -0.033006 3 C -0.105807 0.439320 5.342113 0.081048 -0.032985 -0.020007 4 C -0.020010 -0.032989 0.081048 5.342109 0.439327 -0.105813 5 C -0.033008 -0.086058 -0.032985 0.439327 5.282021 0.439134 6 C 0.081278 -0.033006 -0.020007 -0.105813 0.439134 5.342138 7 H 0.392457 -0.044225 0.003247 0.000120 0.000417 -0.009498 8 H 0.395191 -0.054310 0.000910 0.000332 -0.000075 -0.016287 9 H -0.043461 0.407758 -0.043459 0.000474 -0.000293 0.000474 10 H 0.003246 -0.044230 0.392461 -0.009483 0.000417 0.000120 11 H 0.000911 -0.054300 0.395199 -0.016280 -0.000076 0.000332 12 H 0.000120 0.000417 -0.009485 0.392460 -0.044230 0.003246 13 H 0.000332 -0.000076 -0.016280 0.395200 -0.054299 0.000910 14 H 0.000474 -0.000293 0.000474 -0.043458 0.407757 -0.043461 15 H -0.009498 0.000417 0.000120 0.003247 -0.044223 0.392458 16 H -0.016289 -0.000075 0.000333 0.000910 -0.054313 0.395190 7 8 9 10 11 12 1 C 0.392457 0.395191 -0.043461 0.003246 0.000911 0.000120 2 C -0.044225 -0.054310 0.407758 -0.044230 -0.054300 0.000417 3 C 0.003247 0.000910 -0.043459 0.392461 0.395199 -0.009485 4 C 0.000120 0.000332 0.000474 -0.009483 -0.016280 0.392460 5 C 0.000417 -0.000075 -0.000293 0.000417 -0.000076 -0.044230 6 C -0.009498 -0.016287 0.000474 0.000120 0.000332 0.003246 7 H 0.468337 -0.023481 -0.002369 -0.000059 -0.000029 -0.000001 8 H -0.023481 0.477431 0.002373 -0.000029 0.001744 -0.000004 9 H -0.002369 0.002373 0.469717 -0.002368 0.002373 -0.000007 10 H -0.000059 -0.000029 -0.002368 0.468325 -0.023482 -0.000081 11 H -0.000029 0.001744 0.002373 -0.023482 0.477406 0.000226 12 H -0.000001 -0.000004 -0.000007 -0.000081 0.000226 0.468325 13 H -0.000004 -0.000069 -0.000006 0.000226 -0.001575 -0.023482 14 H -0.000007 -0.000006 0.000041 -0.000007 -0.000006 -0.002368 15 H -0.000081 0.000226 -0.000007 -0.000001 -0.000004 -0.000059 16 H 0.000226 -0.001575 -0.000006 -0.000004 -0.000069 -0.000029 13 14 15 16 1 C 0.000332 0.000474 -0.009498 -0.016289 2 C -0.000076 -0.000293 0.000417 -0.000075 3 C -0.016280 0.000474 0.000120 0.000333 4 C 0.395200 -0.043458 0.003247 0.000910 5 C -0.054299 0.407757 -0.044223 -0.054313 6 C 0.000910 -0.043461 0.392458 0.395190 7 H -0.000004 -0.000007 -0.000081 0.000226 8 H -0.000069 -0.000006 0.000226 -0.001575 9 H -0.000006 0.000041 -0.000007 -0.000006 10 H 0.000226 -0.000007 -0.000001 -0.000004 11 H -0.001575 -0.000006 -0.000004 -0.000069 12 H -0.023482 -0.002368 -0.000059 -0.000029 13 H 0.477405 0.002373 -0.000029 0.001745 14 H 0.002373 0.469717 -0.002369 0.002374 15 H -0.000029 -0.002369 0.468335 -0.023481 16 H 0.001745 0.002374 -0.023481 0.477435 Mulliken atomic charges: 1 1 C -0.427218 2 C -0.219504 3 C -0.427202 4 C -0.427195 5 C -0.219514 6 C -0.427209 7 H 0.214949 8 H 0.217628 9 H 0.208766 10 H 0.214949 11 H 0.217630 12 H 0.214951 13 H 0.217630 14 H 0.208765 15 H 0.214947 16 H 0.217629 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005358 2 C -0.010737 3 C 0.005376 4 C 0.005385 5 C -0.010749 6 C 0.005367 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064402 2 C -0.168875 3 C 0.064318 4 C 0.064316 5 C -0.168896 6 C 0.064442 7 H 0.004907 8 H 0.003665 9 H 0.022898 10 H 0.004960 11 H 0.003716 12 H 0.004963 13 H 0.003717 14 H 0.022901 15 H 0.004903 16 H 0.003662 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072974 2 C -0.145977 3 C 0.072994 4 C 0.072996 5 C -0.145995 6 C 0.073008 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= 0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8229 YY= -35.7152 ZZ= -36.1427 XY= -0.0013 XZ= 0.0000 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9293 YY= 3.1784 ZZ= 2.7509 XY= -0.0013 XZ= 0.0000 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= -0.0022 ZZZ= 1.4129 XYY= 0.0000 XXY= 0.0025 XXZ= -2.2495 XZZ= 0.0001 YZZ= -0.0009 YYZ= -1.4210 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1669 YYYY= -307.7698 ZZZZ= -89.1412 XXXY= -0.0090 XXXZ= 0.0002 YYYX= -0.0042 YYYZ= -0.0012 ZZZX= 0.0002 ZZZY= -0.0014 XXYY= -116.4710 XXZZ= -75.9948 YYZZ= -68.2313 XXYZ= 0.0002 YYXZ= 0.0001 ZZXY= -0.0001 N-N= 2.288328781627D+02 E-N=-9.960114434249D+02 KE= 2.312136091929D+02 Exact polarizability: 63.746 -0.002 74.238 0.000 -0.004 50.334 Approx polarizability: 59.554 -0.003 74.160 0.000 -0.006 47.595 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.0245 -3.1672 -0.0007 -0.0006 0.0003 1.6448 Low frequencies --- 2.8322 155.2959 382.0282 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -840.0245 155.2958 382.0282 Red. masses -- 8.4526 2.2250 5.3917 Frc consts -- 3.5142 0.0316 0.4636 IR Inten -- 1.6147 0.0000 0.0608 Raman Activ -- 27.0188 0.1942 42.1208 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3149 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 0.29 0.01 0.00 2 6 0.00 0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 0.29 -0.01 0.00 4 6 0.40 -0.06 0.03 0.01 0.04 0.16 -0.29 -0.01 0.00 5 6 0.00 0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 -0.29 0.01 0.00 7 1 0.02 0.01 -0.03 0.05 0.04 0.33 0.28 0.02 0.01 8 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 0.08 0.00 0.00 9 1 0.00 0.05 0.00 0.00 0.19 0.00 0.36 0.00 0.03 10 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 0.28 -0.02 0.01 11 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 0.08 0.00 0.00 12 1 0.02 0.01 0.03 -0.05 -0.04 0.33 -0.28 -0.02 0.01 13 1 -0.27 -0.06 0.03 0.12 0.22 0.17 -0.08 0.00 0.00 14 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 0.03 15 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 -0.28 0.02 0.01 16 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 -0.08 0.00 0.00 4 5 6 A A A Frequencies -- 395.2178 441.8555 459.2810 Red. masses -- 4.5463 2.1409 2.1542 Frc consts -- 0.4184 0.2463 0.2677 IR Inten -- 0.0000 12.1998 0.0035 Raman Activ -- 21.0854 18.1888 1.7904 Depolar (P) -- 0.7500 0.7500 0.1172 Depolar (U) -- 0.8571 0.8571 0.2097 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 0.04 0.08 0.00 0.09 -0.07 0.05 -0.05 2 6 0.00 0.14 0.00 -0.15 0.00 -0.01 0.14 0.00 0.12 3 6 -0.21 0.16 -0.04 0.08 0.00 0.09 -0.07 -0.05 -0.05 4 6 -0.21 -0.16 0.04 0.08 0.00 -0.09 0.07 -0.05 -0.05 5 6 0.00 -0.14 0.00 -0.15 0.00 0.01 -0.14 0.00 0.12 6 6 0.21 -0.16 -0.04 0.08 0.00 -0.09 0.07 0.05 -0.05 7 1 0.23 0.16 0.04 0.04 0.00 0.09 0.03 -0.02 -0.14 8 1 0.22 0.16 0.04 0.24 -0.06 0.09 -0.18 0.21 -0.06 9 1 0.00 0.17 0.00 -0.54 0.00 -0.07 0.47 0.00 0.17 10 1 -0.23 0.16 -0.04 0.04 0.00 0.09 0.03 0.02 -0.14 11 1 -0.22 0.17 -0.04 0.24 0.06 0.09 -0.18 -0.21 -0.06 12 1 -0.23 -0.16 0.04 0.04 0.00 -0.09 -0.03 0.02 -0.13 13 1 -0.22 -0.17 0.04 0.24 -0.06 -0.09 0.18 -0.20 -0.06 14 1 0.00 -0.17 0.00 -0.54 0.00 0.07 -0.47 0.00 0.17 15 1 0.23 -0.16 -0.04 0.04 0.00 -0.09 -0.03 -0.02 -0.13 16 1 0.22 -0.16 -0.04 0.24 0.06 -0.09 0.18 0.20 -0.06 7 8 9 A A A Frequencies -- 459.8032 494.2347 858.4859 Red. masses -- 1.7179 1.8142 1.4369 Frc consts -- 0.2140 0.2611 0.6240 IR Inten -- 2.7801 0.0414 0.1265 Raman Activ -- 0.6380 8.2024 5.1422 Depolar (P) -- 0.7499 0.1988 0.7302 Depolar (U) -- 0.8571 0.3316 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 -0.03 -0.05 -0.09 0.02 0.00 -0.03 0.01 2 6 -0.03 0.00 0.12 0.10 0.00 -0.08 0.13 0.00 0.00 3 6 0.02 -0.09 -0.03 -0.05 0.08 0.02 0.00 0.03 0.01 4 6 0.01 0.09 0.03 0.05 0.09 0.02 0.00 0.03 0.01 5 6 -0.03 0.00 -0.12 -0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 0.01 -0.09 0.03 0.05 -0.09 0.02 0.00 -0.03 0.01 7 1 -0.03 -0.04 -0.28 0.01 0.03 0.25 -0.38 -0.03 -0.13 8 1 0.09 0.36 -0.05 -0.12 -0.32 0.04 0.21 0.08 0.00 9 1 -0.13 0.00 0.10 0.31 0.00 -0.04 -0.23 0.00 -0.07 10 1 -0.03 0.04 -0.28 0.01 -0.03 0.25 -0.38 0.03 -0.13 11 1 0.09 -0.36 -0.05 -0.12 0.32 0.04 0.21 -0.08 0.00 12 1 -0.03 -0.04 0.28 -0.01 -0.03 0.25 0.38 0.03 -0.13 13 1 0.09 0.36 0.05 0.12 0.32 0.04 -0.21 -0.08 0.00 14 1 -0.13 0.00 -0.10 -0.31 0.00 -0.04 0.23 0.00 -0.07 15 1 -0.03 0.04 0.28 -0.01 0.03 0.25 0.38 -0.03 -0.13 16 1 0.09 -0.36 0.05 0.12 -0.32 0.04 -0.21 0.08 0.00 10 11 12 A A A Frequencies -- 865.4249 872.0692 886.0882 Red. masses -- 1.2603 1.4578 1.0881 Frc consts -- 0.5561 0.6532 0.5034 IR Inten -- 15.8960 71.8117 7.3975 Raman Activ -- 1.1350 6.2448 0.6258 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.03 -0.03 -0.03 0.02 0.01 -0.02 0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 3 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 4 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 -0.01 -0.02 0.03 7 1 0.29 -0.06 -0.04 -0.38 0.01 -0.04 -0.37 -0.07 -0.20 8 1 0.37 0.12 0.03 0.12 0.02 0.02 0.18 0.18 0.02 9 1 0.00 -0.06 0.00 -0.39 0.00 -0.09 0.00 0.09 0.00 10 1 -0.29 -0.06 0.04 -0.38 -0.01 -0.04 0.37 -0.07 0.20 11 1 -0.37 0.12 -0.03 0.12 -0.02 0.02 -0.18 0.18 -0.02 12 1 0.29 -0.06 0.04 -0.38 0.01 0.04 -0.37 -0.07 0.20 13 1 0.37 0.12 -0.03 0.12 0.02 -0.02 0.18 0.18 -0.02 14 1 0.00 -0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 15 1 -0.29 -0.06 -0.04 -0.38 -0.01 0.04 0.37 -0.07 -0.20 16 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 -0.18 0.18 0.02 13 14 15 A A A Frequencies -- 981.2493 1085.2273 1105.8279 Red. masses -- 1.2295 1.0423 1.8278 Frc consts -- 0.6975 0.7232 1.3169 IR Inten -- 0.0000 0.0000 2.6476 Raman Activ -- 0.7789 3.8287 7.1333 Depolar (P) -- 0.7500 0.7500 0.0482 Depolar (U) -- 0.8571 0.8571 0.0920 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.07 -0.01 -0.01 0.02 0.04 -0.11 0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 0.02 3 6 0.00 0.03 0.07 0.01 -0.01 -0.02 0.04 0.11 0.01 4 6 0.00 -0.03 -0.07 0.01 0.01 0.02 -0.04 0.11 0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.11 0.00 0.02 6 6 0.00 -0.03 0.07 -0.01 0.01 -0.02 -0.04 -0.11 0.01 7 1 0.27 0.11 0.19 0.25 -0.15 -0.14 -0.18 -0.20 -0.23 8 1 -0.27 -0.20 -0.04 -0.24 0.26 0.01 -0.09 0.07 -0.01 9 1 0.00 -0.14 0.00 0.00 0.19 0.00 0.41 0.00 0.11 10 1 -0.27 0.11 -0.19 -0.25 -0.15 0.14 -0.18 0.20 -0.23 11 1 0.27 -0.20 0.04 0.24 0.26 -0.01 -0.09 -0.07 -0.01 12 1 -0.27 -0.11 0.19 -0.25 0.15 -0.14 0.18 0.20 -0.23 13 1 0.27 0.20 -0.04 0.24 -0.26 0.01 0.09 -0.07 -0.01 14 1 0.00 0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 0.11 15 1 0.27 -0.11 -0.19 0.25 0.15 0.14 0.18 -0.20 -0.23 16 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 0.09 0.07 -0.01 16 17 18 A A A Frequencies -- 1119.2895 1131.1345 1160.6829 Red. masses -- 1.0766 1.9130 1.2595 Frc consts -- 0.7947 1.4421 0.9997 IR Inten -- 0.2042 26.4757 0.1530 Raman Activ -- 0.0001 0.1135 19.3174 Depolar (P) -- 0.6596 0.7500 0.3197 Depolar (U) -- 0.7949 0.8571 0.4845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 -0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.00 -0.03 0.03 0.00 0.02 3 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 0.03 -0.03 0.00 0.02 6 6 0.01 -0.02 0.03 0.01 -0.14 0.01 0.03 -0.06 0.00 7 1 0.19 -0.17 -0.15 -0.05 0.32 0.27 0.36 -0.20 -0.10 8 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 0.24 0.03 -0.01 9 1 0.00 0.26 0.00 -0.18 0.00 -0.07 -0.13 0.00 0.00 10 1 -0.19 -0.17 0.15 -0.05 -0.32 0.27 0.36 0.20 -0.10 11 1 0.25 0.25 -0.01 -0.17 0.08 0.01 0.24 -0.03 -0.01 12 1 0.19 -0.17 0.15 -0.05 0.32 -0.27 -0.36 0.20 -0.10 13 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 -0.24 -0.03 -0.01 14 1 0.00 0.26 0.00 -0.18 0.00 0.07 0.13 0.00 0.00 15 1 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 -0.36 -0.20 -0.10 16 1 0.25 0.25 0.01 -0.17 0.08 -0.01 -0.24 0.03 -0.01 19 20 21 A A A Frequencies -- 1162.5556 1188.2074 1198.1420 Red. masses -- 1.2212 1.2189 1.2364 Frc consts -- 0.9724 1.0139 1.0458 IR Inten -- 31.4897 0.0000 0.0004 Raman Activ -- 2.9789 5.4224 6.9368 Depolar (P) -- 0.7500 0.1500 0.7500 Depolar (U) -- 0.8571 0.2609 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 -0.02 0.04 0.02 -0.07 0.01 0.00 2 6 0.06 0.00 0.04 -0.03 0.00 -0.05 0.00 0.01 0.00 3 6 -0.03 0.02 -0.03 -0.02 -0.04 0.02 0.07 0.01 0.00 4 6 -0.03 -0.02 0.03 0.02 -0.04 0.02 0.07 -0.01 0.00 5 6 0.06 0.00 -0.04 0.03 0.00 -0.05 0.00 -0.01 0.00 6 6 -0.03 0.02 0.03 0.02 0.04 0.02 -0.07 -0.01 0.00 7 1 0.35 -0.07 0.02 -0.03 0.06 0.02 0.33 -0.05 0.04 8 1 -0.09 -0.02 -0.03 0.38 0.02 0.03 0.36 -0.02 0.00 9 1 -0.46 0.00 -0.05 0.44 0.00 0.03 0.00 0.02 0.00 10 1 0.35 0.07 0.02 -0.03 -0.06 0.02 -0.33 -0.05 -0.04 11 1 -0.09 0.02 -0.03 0.38 -0.02 0.03 -0.36 -0.02 0.00 12 1 0.35 -0.07 -0.02 0.03 -0.05 0.02 -0.33 0.05 0.04 13 1 -0.09 -0.02 0.03 -0.38 -0.02 0.03 -0.36 0.02 0.00 14 1 -0.46 0.00 0.05 -0.44 0.00 0.03 0.00 -0.02 0.00 15 1 0.35 0.07 -0.02 0.03 0.06 0.02 0.33 0.05 -0.04 16 1 -0.09 0.02 0.03 -0.38 0.02 0.03 0.36 0.02 0.00 22 23 24 A A A Frequencies -- 1218.4660 1396.5158 1403.1167 Red. masses -- 1.2707 1.4487 2.0928 Frc consts -- 1.1115 1.6647 2.4275 IR Inten -- 20.3747 3.5354 2.1059 Raman Activ -- 3.2405 7.0422 2.6121 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 3 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 4 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 6 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 7 1 -0.13 -0.05 -0.10 0.11 -0.08 -0.06 0.15 -0.07 -0.04 8 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 -0.06 0.41 0.07 9 1 -0.15 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 -0.18 10 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 11 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 -0.06 -0.41 0.07 12 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 13 1 -0.45 0.06 0.01 0.23 -0.20 0.05 -0.06 0.41 -0.07 14 1 -0.15 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 15 1 -0.13 0.05 0.10 -0.11 -0.08 -0.06 0.15 0.07 0.04 16 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 -0.06 -0.41 -0.07 25 26 27 A A A Frequencies -- 1417.6727 1423.5598 1582.9987 Red. masses -- 1.8757 1.3468 1.3353 Frc consts -- 2.2211 1.6080 1.9714 IR Inten -- 0.1060 0.0000 10.4190 Raman Activ -- 9.9370 8.8692 0.0175 Depolar (P) -- 0.0500 0.7500 0.7496 Depolar (U) -- 0.0953 0.8571 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.08 0.02 -0.04 -0.06 -0.02 -0.01 0.03 2 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.01 0.01 -0.08 -0.02 -0.04 0.06 0.02 -0.01 -0.03 4 6 -0.01 0.01 -0.08 -0.02 0.04 -0.06 -0.02 -0.01 -0.03 5 6 0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 -0.01 -0.01 -0.08 0.02 0.04 0.06 0.02 -0.01 0.03 7 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 8 1 0.20 -0.39 -0.06 0.02 -0.19 -0.05 -0.01 -0.15 0.03 9 1 -0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 10 1 -0.10 -0.08 0.06 0.01 -0.05 0.06 -0.08 -0.19 0.24 11 1 0.20 0.39 -0.06 -0.02 -0.19 0.05 0.01 -0.15 -0.03 12 1 0.10 -0.08 0.06 0.01 0.05 -0.06 0.08 -0.19 0.24 13 1 -0.20 0.39 -0.06 -0.02 0.19 -0.05 -0.01 -0.15 -0.03 14 1 0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 15 1 0.10 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 16 1 -0.20 -0.39 -0.06 0.02 0.19 0.05 0.01 -0.15 0.03 28 29 30 A A A Frequencies -- 1599.7467 1671.4389 1687.0670 Red. masses -- 1.1983 1.2691 1.4990 Frc consts -- 1.8068 2.0889 2.5138 IR Inten -- 0.0000 0.5769 0.2565 Raman Activ -- 9.3391 3.5405 23.1263 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.01 -0.06 -0.04 0.02 0.08 0.03 2 6 0.00 0.08 0.00 -0.02 0.00 0.03 0.00 -0.10 0.00 3 6 0.00 0.01 -0.03 0.01 0.06 -0.04 -0.02 0.06 -0.02 4 6 0.00 -0.01 0.03 0.01 -0.06 0.04 0.02 0.06 -0.02 5 6 0.00 -0.08 0.00 -0.02 0.00 -0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 -0.03 0.01 0.06 0.04 -0.02 0.08 0.03 7 1 0.03 -0.19 -0.30 -0.03 0.16 0.33 -0.06 -0.10 -0.32 8 1 -0.05 -0.26 0.04 0.04 0.32 -0.06 -0.10 -0.39 0.06 9 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.24 -0.01 10 1 -0.03 -0.19 0.30 -0.03 -0.16 0.33 0.06 -0.05 0.21 11 1 0.05 -0.26 -0.04 0.04 -0.32 -0.06 0.08 -0.28 -0.04 12 1 -0.03 0.19 -0.30 -0.03 0.16 -0.33 -0.06 -0.05 0.21 13 1 0.05 0.26 0.04 0.04 0.32 0.06 -0.08 -0.28 -0.04 14 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.24 -0.01 15 1 0.03 0.19 0.30 -0.03 -0.16 -0.33 0.06 -0.10 -0.32 16 1 -0.05 0.26 -0.04 0.04 -0.32 0.06 0.10 -0.39 0.06 31 32 33 A A A Frequencies -- 1687.1585 1747.5583 3302.0735 Red. masses -- 1.2454 2.8547 1.0707 Frc consts -- 2.0886 5.1365 6.8785 IR Inten -- 8.2694 0.0000 0.3391 Raman Activ -- 10.8321 22.2512 20.5119 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.03 -0.02 0.12 0.03 0.00 -0.02 -0.01 2 6 0.02 0.01 -0.03 0.00 -0.22 0.00 0.01 0.00 -0.04 3 6 0.00 -0.07 0.04 0.02 0.12 -0.03 0.00 0.02 -0.01 4 6 0.00 -0.07 0.04 0.02 -0.12 0.03 0.00 -0.02 0.01 5 6 -0.02 0.01 -0.03 0.00 0.22 0.00 0.01 0.00 0.04 6 6 0.01 0.05 0.03 -0.02 -0.12 -0.03 0.00 0.02 0.01 7 1 0.02 -0.14 -0.29 -0.01 0.00 -0.20 0.05 0.22 -0.13 8 1 -0.05 -0.27 0.05 -0.01 -0.30 0.08 0.00 0.01 0.20 9 1 0.00 -0.03 -0.04 0.00 0.38 0.00 -0.09 0.00 0.53 10 1 0.00 0.17 -0.37 0.01 0.00 0.20 0.05 -0.21 -0.13 11 1 -0.08 0.36 0.07 0.01 -0.30 -0.08 0.00 -0.01 0.18 12 1 0.00 0.17 -0.37 0.01 0.00 -0.20 0.05 0.21 0.13 13 1 0.08 0.36 0.07 0.01 0.30 0.08 0.00 0.01 -0.18 14 1 0.00 -0.03 -0.04 0.00 -0.38 0.00 -0.09 0.00 -0.53 15 1 -0.02 -0.14 -0.29 -0.01 0.00 0.20 0.05 -0.22 0.13 16 1 0.05 -0.27 0.05 -0.01 0.30 -0.08 0.00 -0.01 -0.20 34 35 36 A A A Frequencies -- 3302.8597 3307.3971 3309.0095 Red. masses -- 1.0590 1.0815 1.0756 Frc consts -- 6.8063 6.9703 6.9391 IR Inten -- 0.0016 27.4458 31.1389 Raman Activ -- 26.9818 77.4397 2.2758 Depolar (P) -- 0.7500 0.7031 0.7500 Depolar (U) -- 0.8571 0.8257 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 3 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 4 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 6 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 7 1 0.05 0.26 -0.15 0.03 0.15 -0.09 0.03 0.17 -0.10 8 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 0.02 0.35 9 1 0.00 0.00 -0.01 -0.11 0.00 0.64 0.07 0.00 -0.41 10 1 -0.05 0.26 0.16 0.03 -0.15 -0.09 0.03 -0.17 -0.10 11 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 0.35 12 1 -0.05 -0.26 -0.16 -0.03 -0.15 -0.09 0.03 0.17 0.10 13 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 0.02 -0.35 14 1 0.00 0.00 0.01 0.11 0.00 0.64 0.07 0.00 0.42 15 1 0.05 -0.26 0.15 -0.03 0.15 -0.09 0.03 -0.16 0.10 16 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 37 38 39 A A A Frequencies -- 3317.4902 3324.6377 3379.7896 Red. masses -- 1.0557 1.0645 1.1151 Frc consts -- 6.8455 6.9321 7.5045 IR Inten -- 30.9389 1.0860 0.0001 Raman Activ -- 0.2817 362.0885 23.4913 Depolar (P) -- 0.7210 0.0786 0.7500 Depolar (U) -- 0.8379 0.1457 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.00 0.03 0.02 0.01 0.03 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 4 6 0.01 0.03 -0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 0.03 0.02 0.00 0.03 0.02 0.01 -0.03 0.04 7 1 -0.06 -0.29 0.17 -0.05 -0.26 0.15 -0.07 -0.34 0.19 8 1 0.00 -0.02 -0.37 0.00 -0.02 -0.36 0.00 0.03 0.31 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.06 -0.29 -0.17 -0.05 0.26 0.15 0.07 -0.34 -0.19 11 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 0.03 -0.30 12 1 -0.06 -0.29 -0.17 0.05 0.26 0.15 0.07 0.34 0.19 13 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 -0.03 0.30 14 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 15 1 0.06 -0.29 0.17 0.05 -0.26 0.15 -0.07 0.34 -0.19 16 1 0.00 -0.02 -0.37 0.00 -0.02 -0.36 0.00 -0.03 -0.31 40 41 42 A A A Frequencies -- 3383.8946 3396.8347 3403.6640 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5211 7.5731 7.6030 IR Inten -- 1.5785 12.5469 40.1109 Raman Activ -- 36.0791 92.0517 97.7216 Depolar (P) -- 0.7500 0.7500 0.6036 Depolar (U) -- 0.8571 0.8571 0.7528 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.03 -0.04 -0.01 0.02 0.04 0.00 0.02 0.04 4 6 0.01 0.03 0.04 0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 -0.07 -0.33 0.18 -0.07 -0.31 0.17 0.06 0.30 -0.17 8 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 9 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 -0.07 0.33 0.18 0.07 -0.31 -0.17 0.06 -0.30 -0.17 11 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 12 1 -0.07 -0.33 -0.18 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 13 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 14 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 15 1 -0.07 0.33 -0.18 0.07 -0.31 0.17 -0.06 0.30 -0.17 16 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.96362 480.13570 758.21747 X 1.00000 -0.00006 0.00000 Y 0.00006 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53494 3.75881 2.38024 1 imaginary frequencies ignored. Zero-point vibrational energy 398745.5 (Joules/Mol) 95.30247 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.44 549.65 568.63 635.73 660.80 (Kelvin) 661.55 711.09 1235.17 1245.15 1254.71 1274.88 1411.80 1561.40 1591.04 1610.41 1627.45 1669.96 1672.66 1709.56 1723.86 1753.10 2009.27 2018.77 2039.71 2048.18 2277.58 2301.68 2404.82 2427.31 2427.44 2514.34 4750.94 4752.07 4758.60 4760.92 4773.12 4783.41 4862.76 4868.66 4887.28 4897.11 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.560 74.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.599 8.941 Vibration 1 0.620 1.897 2.606 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257478D-56 -56.589259 -130.301585 Total V=0 0.185292D+14 13.267856 30.550367 Vib (Bot) 0.646542D-69 -69.189403 -159.314489 Vib (Bot) 1 0.130367D+01 0.115167 0.265181 Vib (Bot) 2 0.472606D+00 -0.325501 -0.749493 Vib (Bot) 3 0.452556D+00 -0.344328 -0.792845 Vib (Bot) 4 0.390661D+00 -0.408200 -0.939916 Vib (Bot) 5 0.370556D+00 -0.431146 -0.992751 Vib (Bot) 6 0.369975D+00 -0.431828 -0.994320 Vib (Bot) 7 0.334238D+00 -0.475944 -1.095901 Vib (V=0) 0.465277D+01 0.667712 1.537463 Vib (V=0) 1 0.189626D+01 0.277898 0.639885 Vib (V=0) 2 0.118801D+01 0.074820 0.172279 Vib (V=0) 3 0.117439D+01 0.069814 0.160752 Vib (V=0) 4 0.113452D+01 0.054812 0.126210 Vib (V=0) 5 0.112234D+01 0.050126 0.115419 Vib (V=0) 6 0.112200D+01 0.049992 0.115111 Vib (V=0) 7 0.110143D+01 0.041956 0.096607 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136253D+06 5.134347 11.822271 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022599 0.000006391 -0.000038367 2 6 -0.000000741 0.000018633 0.000059635 3 6 -0.000040802 -0.000032296 -0.000004320 4 6 -0.000012781 -0.000005437 -0.000050873 5 6 0.000042536 0.000040952 0.000004514 6 6 -0.000020491 -0.000017211 0.000033857 7 1 -0.000000240 0.000000073 0.000004062 8 1 0.000001348 -0.000005983 0.000000092 9 1 0.000001787 0.000006703 -0.000010302 10 1 0.000002346 -0.000001664 0.000002958 11 1 -0.000001181 -0.000005010 0.000003955 12 1 0.000006615 0.000001122 -0.000001967 13 1 0.000005310 -0.000002362 -0.000003605 14 1 -0.000010003 0.000000706 0.000004599 15 1 -0.000000001 0.000001358 0.000001161 16 1 0.000003698 -0.000005974 -0.000005400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059635 RMS 0.000019023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043842 RMS 0.000008632 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07804 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03993 Eigenvalues --- 0.04922 0.04996 0.05485 0.05885 0.06444 Eigenvalues --- 0.06456 0.06621 0.06645 0.06914 0.07536 Eigenvalues --- 0.08520 0.08740 0.10155 0.13075 0.13197 Eigenvalues --- 0.14246 0.16302 0.22102 0.38561 0.38614 Eigenvalues --- 0.38966 0.39089 0.39275 0.39610 0.39767 Eigenvalues --- 0.39803 0.39882 0.40185 0.40264 0.48019 Eigenvalues --- 0.48503 0.57777 Eigenvectors required to have negative eigenvalues: R16 R6 R1 R12 R9 1 -0.55528 0.55511 0.15001 0.15001 -0.14995 R4 D4 D29 D25 D10 1 -0.14995 0.11745 -0.11745 -0.11743 0.11743 Angle between quadratic step and forces= 86.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006584 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61061 0.00002 0.00000 -0.00005 -0.00005 2.61055 R2 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R3 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R4 2.61051 -0.00003 0.00000 0.00004 0.00004 2.61055 R5 2.03403 0.00000 0.00000 0.00001 0.00001 2.03404 R6 4.04428 0.00004 0.00000 -0.00030 -0.00030 4.04398 R7 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R8 2.03002 0.00000 0.00000 0.00002 0.00002 2.03003 R9 2.61051 -0.00004 0.00000 0.00004 0.00004 2.61055 R10 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R11 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R12 2.61061 0.00002 0.00000 -0.00006 -0.00006 2.61055 R13 2.03403 0.00000 0.00000 0.00002 0.00002 2.03404 R14 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R15 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R16 4.04375 -0.00002 0.00000 0.00024 0.00024 4.04398 A1 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A2 2.07431 0.00000 0.00000 0.00008 0.00008 2.07439 A3 2.00167 0.00000 0.00000 -0.00002 -0.00002 2.00165 A4 2.12377 0.00000 0.00000 0.00002 0.00002 2.12379 A5 2.04994 0.00000 0.00000 -0.00004 -0.00004 2.04989 A6 2.04997 -0.00001 0.00000 -0.00007 -0.00007 2.04989 A7 1.80428 0.00000 0.00000 0.00013 0.00013 1.80442 A8 2.08812 0.00000 0.00000 -0.00002 -0.00002 2.08810 A9 2.07448 0.00000 0.00000 -0.00010 -0.00010 2.07439 A10 1.76400 0.00000 0.00000 0.00006 0.00006 1.76406 A11 1.59497 0.00000 0.00000 0.00016 0.00016 1.59512 A12 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A13 1.80433 0.00000 0.00000 0.00009 0.00009 1.80442 A14 1.76393 0.00001 0.00000 0.00013 0.00013 1.76406 A15 1.59498 0.00000 0.00000 0.00015 0.00015 1.59512 A16 2.08813 0.00000 0.00000 -0.00003 -0.00003 2.08810 A17 2.07449 0.00000 0.00000 -0.00010 -0.00010 2.07439 A18 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A19 2.12374 0.00001 0.00000 0.00005 0.00005 2.12379 A20 2.04998 -0.00001 0.00000 -0.00008 -0.00008 2.04989 A21 2.04994 0.00000 0.00000 -0.00005 -0.00005 2.04989 A22 2.08812 0.00000 0.00000 -0.00002 -0.00002 2.08810 A23 2.07428 0.00000 0.00000 0.00010 0.00010 2.07439 A24 2.00167 0.00000 0.00000 -0.00002 -0.00002 2.00165 A25 1.80440 0.00000 0.00000 0.00002 0.00002 1.80442 A26 1.76407 0.00000 0.00000 -0.00001 -0.00001 1.76406 A27 1.59524 0.00000 0.00000 -0.00012 -0.00012 1.59512 A28 1.80440 0.00001 0.00000 0.00002 0.00002 1.80442 A29 1.76413 0.00000 0.00000 -0.00007 -0.00007 1.76406 A30 1.59519 0.00000 0.00000 -0.00007 -0.00007 1.59512 D1 -3.07214 0.00000 0.00000 0.00020 0.00020 -3.07194 D2 -0.30368 -0.00001 0.00000 -0.00011 -0.00011 -0.30379 D3 0.60091 0.00001 0.00000 0.00009 0.00009 0.60100 D4 -2.91381 0.00000 0.00000 -0.00022 -0.00022 -2.91404 D5 1.13027 -0.00001 0.00000 -0.00012 -0.00012 1.13015 D6 3.07191 0.00000 0.00000 0.00004 0.00004 3.07194 D7 -0.60064 -0.00001 0.00000 -0.00036 -0.00036 -0.60100 D8 -1.63819 0.00000 0.00000 0.00019 0.00019 -1.63801 D9 0.30345 0.00001 0.00000 0.00034 0.00034 0.30379 D10 2.91408 0.00000 0.00000 -0.00005 -0.00005 2.91404 D11 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D12 2.17066 0.00000 0.00000 0.00004 0.00004 2.17070 D13 -2.09671 0.00000 0.00000 0.00002 0.00002 -2.09669 D14 -2.17062 0.00000 0.00000 -0.00008 -0.00008 -2.17070 D15 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D16 2.01583 0.00000 0.00000 -0.00003 -0.00003 2.01580 D17 2.09675 -0.00001 0.00000 -0.00006 -0.00006 2.09669 D18 -2.01580 0.00000 0.00000 0.00000 0.00000 -2.01580 D19 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D20 -1.13028 0.00001 0.00000 0.00013 0.00013 -1.13015 D21 1.63814 0.00000 0.00000 -0.00014 -0.00014 1.63801 D22 -3.07186 0.00000 0.00000 -0.00008 -0.00008 -3.07194 D23 -0.30344 -0.00001 0.00000 -0.00035 -0.00035 -0.30379 D24 0.60067 0.00001 0.00000 0.00033 0.00033 0.60100 D25 -2.91409 0.00000 0.00000 0.00006 0.00006 -2.91404 D26 3.07219 0.00000 0.00000 -0.00025 -0.00025 3.07194 D27 -0.60087 -0.00001 0.00000 -0.00012 -0.00012 -0.60100 D28 0.30376 0.00001 0.00000 0.00003 0.00003 0.30379 D29 2.91388 0.00000 0.00000 0.00016 0.00016 2.91404 D30 -1.13034 0.00001 0.00000 0.00019 0.00019 -1.13015 D31 1.63812 0.00000 0.00000 -0.00012 -0.00012 1.63801 D32 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D33 -2.17074 0.00000 0.00000 0.00004 0.00004 -2.17070 D34 2.09661 0.00000 0.00000 0.00008 0.00008 2.09669 D35 2.17070 0.00000 0.00000 0.00000 0.00000 2.17070 D36 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D37 -2.01588 0.00000 0.00000 0.00009 0.00009 -2.01580 D38 -2.09664 0.00000 0.00000 -0.00005 -0.00005 -2.09669 D39 2.01581 0.00000 0.00000 -0.00001 -0.00001 2.01580 D40 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D41 1.13031 0.00000 0.00000 -0.00016 -0.00016 1.13015 D42 -1.63813 0.00001 0.00000 0.00012 0.00012 -1.63801 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000212 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-2.451933D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0742 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1401 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0742 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0739 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0742 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0739 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0742 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1399 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6392 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.8492 -DE/DX = 0.0 ! ! A3 A(7,1,8) 114.6873 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6831 -DE/DX = 0.0 ! ! A5 A(1,2,9) 117.4528 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.4545 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3778 -DE/DX = 0.0 ! ! A8 A(2,3,10) 119.6406 -DE/DX = 0.0 ! ! A9 A(2,3,11) 118.8592 -DE/DX = 0.0 ! ! A10 A(4,3,10) 101.0698 -DE/DX = 0.0 ! ! A11 A(4,3,11) 91.3849 -DE/DX = 0.0 ! ! A12 A(10,3,11) 114.6896 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3804 -DE/DX = 0.0 ! ! A14 A(3,4,12) 101.0655 -DE/DX = 0.0 ! ! A15 A(3,4,13) 91.3854 -DE/DX = 0.0 ! ! A16 A(5,4,12) 119.6408 -DE/DX = 0.0 ! ! A17 A(5,4,13) 118.8595 -DE/DX = 0.0 ! ! A18 A(12,4,13) 114.6896 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6814 -DE/DX = 0.0 ! ! A20 A(4,5,14) 117.4551 -DE/DX = 0.0 ! ! A21 A(6,5,14) 117.4531 -DE/DX = 0.0 ! ! A22 A(5,6,15) 119.6403 -DE/DX = 0.0 ! ! A23 A(5,6,16) 118.8477 -DE/DX = 0.0 ! ! A24 A(15,6,16) 114.6873 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3846 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.074 -DE/DX = 0.0 ! ! A27 A(6,1,8) 91.4006 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3846 -DE/DX = 0.0 ! ! A29 A(1,6,15) 101.0774 -DE/DX = 0.0 ! ! A30 A(1,6,16) 91.3977 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -176.0208 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) -17.3993 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 34.4295 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -166.949 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 64.7596 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) 176.0073 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) -34.4142 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) -93.8615 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) 17.3862 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) 166.9647 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0015 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) 124.3699 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) -120.1328 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) -124.3674 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 0.001 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) 115.4983 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) 120.1349 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -115.4967 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 0.0006 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -64.7604 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) 93.8586 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -176.0046 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) -17.3856 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 34.4157 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) -166.9653 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 176.0235 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) -34.4276 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 17.4041 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 166.953 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) -64.7638 -DE/DX = 0.0 ! ! D31 D(6,1,2,9) 93.8576 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0003 -DE/DX = 0.0 ! ! D33 D(2,1,6,15) -124.3741 -DE/DX = 0.0 ! ! D34 D(2,1,6,16) 120.1267 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) 124.3721 -DE/DX = 0.0 ! ! D36 D(7,1,6,15) -0.0023 -DE/DX = 0.0 ! ! D37 D(7,1,6,16) -115.5016 -DE/DX = 0.0 ! ! D38 D(8,1,6,5) -120.1284 -DE/DX = 0.0 ! ! D39 D(8,1,6,15) 115.4972 -DE/DX = 0.0 ! ! D40 D(8,1,6,16) -0.0021 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 64.7617 -DE/DX = 0.0 ! ! D42 D(14,5,6,1) -93.8577 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP03|Freq|RHF|3-21G|C6H10|XX108|07-Nov-2011|0||#N Geom= AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Req uired||0,1|C,-0.3745571047,-2.8848497588,-0.0774142949|C,-1.2191877857 ,-1.8201731879,0.1706393614|C,-0.7408418078,-0.6027862187,0.615024337| C,0.4567274769,0.0852952322,-1.0197768477|C,0.3360942646,-0.9265196717 ,-1.9525162191|C,0.8228311657,-2.1968411868,-1.712008493|H,-0.77330767 9,-3.7958425796,-0.4829130347|H,0.4949555319,-3.0115872285,0.540559670 2|H,-2.1834409953,-1.8298484345,-0.3075630791|H,-1.41808445,0.22187025 99,0.7359467216|H,0.1061893322,-0.5883755857,1.2755693041|H,0.01021345 4,1.0425378844,-1.2138058538|H,1.3328211526,0.1163923756,-0.3989077499 |H,-0.4296430404,-0.8221172967,-2.7017143469|H,0.6550037877,-2.9751800 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 07 08:42:51 2011.