Entering Link 1 = C:\G09W\l1.exe PID= 4984. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.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: EM64W-G09RevC.01 23-Sep-2011 07-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\BOAT_IRC _min.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.127 -0.98481 -0.27539 C -1.37833 -0.16178 0.4259 C -0.7913 1.13572 -0.0778 C 0.74396 1.03579 -0.37857 C 1.46242 -0.00691 0.44494 C 2.09441 -1.03728 -0.07607 H -2.50385 -1.89844 0.14378 H -1.1373 -0.41205 1.44378 H 1.44207 0.12568 1.51328 H 2.13065 -1.19834 -1.13799 H 2.59811 -1.76378 0.53282 H -2.39286 -0.78384 -1.29732 H -0.9577 1.90707 0.66802 H -1.30072 1.44696 -0.98274 H 0.87801 0.79685 -1.42724 H 1.19409 2.00946 -0.20659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3152 estimate D2E/DX2 ! ! R2 R(1,7) 1.0735 estimate D2E/DX2 ! ! R3 R(1,12) 1.0749 estimate D2E/DX2 ! ! R4 R(2,3) 1.5106 estimate D2E/DX2 ! ! R5 R(2,8) 1.0756 estimate D2E/DX2 ! ! R6 R(3,4) 1.5676 estimate D2E/DX2 ! ! R7 R(3,13) 1.0858 estimate D2E/DX2 ! ! R8 R(3,14) 1.0841 estimate D2E/DX2 ! ! R9 R(4,5) 1.5105 estimate D2E/DX2 ! ! R10 R(4,15) 1.0839 estimate D2E/DX2 ! ! R11 R(4,16) 1.0864 estimate D2E/DX2 ! ! R12 R(5,6) 1.3162 estimate D2E/DX2 ! ! R13 R(5,9) 1.0767 estimate D2E/DX2 ! ! R14 R(6,10) 1.0747 estimate D2E/DX2 ! ! R15 R(6,11) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.6154 estimate D2E/DX2 ! ! A2 A(2,1,12) 122.0556 estimate D2E/DX2 ! ! A3 A(7,1,12) 116.3287 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.5169 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.117 estimate D2E/DX2 ! ! A6 A(3,2,8) 115.3623 estimate D2E/DX2 ! ! A7 A(2,3,4) 112.9431 estimate D2E/DX2 ! ! A8 A(2,3,13) 108.7601 estimate D2E/DX2 ! ! A9 A(2,3,14) 110.0188 estimate D2E/DX2 ! ! A10 A(4,3,13) 109.0971 estimate D2E/DX2 ! ! A11 A(4,3,14) 108.5626 estimate D2E/DX2 ! ! A12 A(13,3,14) 107.3011 estimate D2E/DX2 ! ! A13 A(3,4,5) 113.9052 estimate D2E/DX2 ! ! A14 A(3,4,15) 108.7119 estimate D2E/DX2 ! ! A15 A(3,4,16) 108.5586 estimate D2E/DX2 ! ! A16 A(5,4,15) 108.4507 estimate D2E/DX2 ! ! A17 A(5,4,16) 109.5909 estimate D2E/DX2 ! ! A18 A(15,4,16) 107.4274 estimate D2E/DX2 ! ! A19 A(4,5,6) 123.5696 estimate D2E/DX2 ! ! A20 A(4,5,9) 116.5482 estimate D2E/DX2 ! ! A21 A(6,5,9) 119.8821 estimate D2E/DX2 ! ! A22 A(5,6,10) 121.644 estimate D2E/DX2 ! ! A23 A(5,6,11) 122.0447 estimate D2E/DX2 ! ! A24 A(10,6,11) 116.311 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 179.3458 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 0.087 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -0.454 estimate D2E/DX2 ! ! D4 D(12,1,2,8) -179.7128 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -104.5922 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 134.1437 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 16.8839 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 74.6912 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -46.5729 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -163.8327 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -27.3411 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 93.699 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -149.7321 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 93.732 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -145.228 estimate D2E/DX2 ! ! D16 D(13,3,4,16) -28.6591 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -149.6366 estimate D2E/DX2 ! ! D18 D(14,3,4,15) -28.5965 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 87.9724 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 119.2326 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -60.8906 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -1.9529 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 177.9239 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -118.9452 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 60.9315 estimate D2E/DX2 ! ! D26 D(4,5,6,10) -0.2768 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 179.9433 estimate D2E/DX2 ! ! D28 D(9,5,6,10) 179.8504 estimate D2E/DX2 ! ! D29 D(9,5,6,11) 0.0705 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.127005 -0.984808 -0.275391 2 6 0 -1.378332 -0.161782 0.425896 3 6 0 -0.791298 1.135715 -0.077797 4 6 0 0.743963 1.035786 -0.378572 5 6 0 1.462423 -0.006912 0.444939 6 6 0 2.094405 -1.037281 -0.076068 7 1 0 -2.503847 -1.898440 0.143777 8 1 0 -1.137299 -0.412047 1.443785 9 1 0 1.442065 0.125677 1.513281 10 1 0 2.130649 -1.198341 -1.137988 11 1 0 2.598113 -1.763777 0.532818 12 1 0 -2.392858 -0.783839 -1.297321 13 1 0 -0.957703 1.907067 0.668017 14 1 0 -1.300721 1.446964 -0.982737 15 1 0 0.878011 0.796850 -1.427241 16 1 0 1.194094 2.009464 -0.206592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315175 0.000000 3 C 2.513916 1.510568 0.000000 4 C 3.512251 2.566218 1.567634 0.000000 5 C 3.789347 2.845038 2.580331 1.510489 0.000000 6 C 4.226439 3.616404 3.612367 2.492551 1.316248 7 H 1.073515 2.088625 3.491134 4.408038 4.404529 8 H 2.064737 1.075559 2.197839 2.992716 2.814318 9 H 4.143764 3.036393 2.922262 2.212409 1.076731 10 H 4.349400 3.979087 3.887106 2.736957 2.090858 11 H 4.856617 4.288349 4.502000 3.479376 2.093821 12 H 1.074899 2.094205 2.781532 3.740960 4.301428 13 H 3.258869 2.125015 1.085778 2.179483 3.093556 14 H 2.663945 2.139704 1.084114 2.171363 3.433218 15 H 3.678476 3.073138 2.173113 1.083866 2.119582 16 H 4.472146 3.425160 2.172971 1.086390 2.135946 6 7 8 9 10 6 C 0.000000 7 H 4.683359 0.000000 8 H 3.625573 2.401424 0.000000 9 H 2.074620 4.641423 2.635734 0.000000 10 H 1.074676 4.859178 4.238312 3.042433 0.000000 11 H 1.073434 5.118542 4.075578 2.422352 1.824783 12 H 4.657384 1.825217 3.037815 4.840799 4.545252 13 H 4.305602 4.140927 2.452011 3.105915 4.737418 14 H 4.303534 3.729380 3.061149 3.936849 4.335440 15 H 2.582503 4.601048 3.710215 3.068436 2.373511 16 H 3.179662 5.391589 3.744709 2.562831 3.469099 11 12 13 14 15 11 H 0.000000 12 H 5.405504 0.000000 13 H 5.112455 3.628112 0.000000 14 H 5.273203 2.503639 1.747668 0.000000 15 H 3.654776 3.635112 2.998756 2.316702 0.000000 16 H 4.093329 4.675303 2.325006 2.672622 1.749379 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 -2.126577 -0.985883 -0.271598 2 6 0 -1.363124 -0.205562 0.461835 3 6 0 -0.800326 1.128248 0.030532 4 6 0 0.725977 1.062630 -0.320996 5 6 0 1.475801 -0.026964 0.408474 6 6 0 2.099155 -1.014012 -0.199536 7 1 0 -2.484453 -1.929125 0.095354 8 1 0 -1.090224 -0.521995 1.452907 9 1 0 1.486275 0.032813 1.483493 10 1 0 2.104947 -1.102486 -1.270548 11 1 0 2.625756 -1.775531 0.343640 12 1 0 -2.424063 -0.718579 -1.269325 13 1 0 -0.949843 1.845826 0.831557 14 1 0 -1.338557 1.495480 -0.835928 15 1 0 0.830462 0.896437 -1.386936 16 1 0 1.174256 2.026414 -0.096477 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5436379 2.3012552 1.8424114 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 219.5328341553 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.685999606 A.U. after 12 cycles Convg = 0.3035D-08 -V/T = 2.0018 ********************************************************************** 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 -- -11.17081 -11.16893 -11.16867 -11.16834 -11.15525 Alpha occ. eigenvalues -- -11.15307 -1.09663 -1.04722 -0.97451 -0.86656 Alpha occ. eigenvalues -- -0.77278 -0.73500 -0.65890 -0.62584 -0.60693 Alpha occ. eigenvalues -- -0.58475 -0.55958 -0.52449 -0.49495 -0.48048 Alpha occ. eigenvalues -- -0.45796 -0.35926 -0.35730 Alpha virt. eigenvalues -- 0.18220 0.20531 0.27616 0.28322 0.31244 Alpha virt. eigenvalues -- 0.31912 0.32823 0.33867 0.36006 0.37676 Alpha virt. eigenvalues -- 0.40282 0.41940 0.45514 0.47548 0.56126 Alpha virt. eigenvalues -- 0.59553 0.61950 0.84025 0.92746 0.93384 Alpha virt. eigenvalues -- 0.95343 0.96852 1.01535 1.02809 1.05401 Alpha virt. eigenvalues -- 1.09102 1.09794 1.10910 1.12272 1.13511 Alpha virt. eigenvalues -- 1.19248 1.19753 1.28386 1.30669 1.34486 Alpha virt. eigenvalues -- 1.34735 1.36335 1.38174 1.40518 1.41530 Alpha virt. eigenvalues -- 1.42877 1.45746 1.60135 1.65572 1.71894 Alpha virt. eigenvalues -- 1.75679 1.81675 1.96445 2.18943 2.25590 Alpha virt. eigenvalues -- 2.59072 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193001 0.546275 -0.078559 0.001558 -0.000536 -0.000185 2 C 0.546275 5.268017 0.270316 -0.076489 -0.014451 0.000891 3 C -0.078559 0.270316 5.452120 0.232235 -0.071490 0.000652 4 C 0.001558 -0.076489 0.232235 5.438855 0.274435 -0.082136 5 C -0.000536 -0.014451 -0.071490 0.274435 5.279219 0.547958 6 C -0.000185 0.000891 0.000652 -0.082136 0.547958 5.185698 7 H 0.396800 -0.051140 0.002565 -0.000068 0.000005 0.000004 8 H -0.041931 0.400311 -0.040951 -0.000244 0.001394 0.000087 9 H -0.000009 -0.000283 0.000552 -0.039582 0.398651 -0.040355 10 H -0.000004 0.000037 0.000029 -0.001955 -0.054985 0.400352 11 H 0.000007 0.000030 -0.000072 0.002736 -0.051130 0.395498 12 H 0.399849 -0.054964 -0.001774 0.000006 0.000018 -0.000008 13 H 0.001818 -0.049117 0.387917 -0.045741 0.001530 -0.000017 14 H 0.000682 -0.047985 0.392432 -0.038531 0.003212 -0.000053 15 H 0.000425 0.001734 -0.040962 0.393811 -0.053039 0.001391 16 H -0.000038 0.003719 -0.045100 0.384925 -0.048911 0.000939 7 8 9 10 11 12 1 C 0.396800 -0.041931 -0.000009 -0.000004 0.000007 0.399849 2 C -0.051140 0.400311 -0.000283 0.000037 0.000030 -0.054964 3 C 0.002565 -0.040951 0.000552 0.000029 -0.000072 -0.001774 4 C -0.000068 -0.000244 -0.039582 -0.001955 0.002736 0.000006 5 C 0.000005 0.001394 0.398651 -0.054985 -0.051130 0.000018 6 C 0.000004 0.000087 -0.040355 0.400352 0.395498 -0.000008 7 H 0.467397 -0.002244 -0.000001 0.000000 0.000000 -0.021909 8 H -0.002244 0.459124 0.000537 0.000002 0.000001 0.002361 9 H -0.000001 0.000537 0.460722 0.002287 -0.001969 0.000001 10 H 0.000000 0.000002 0.002287 0.468347 -0.021713 0.000000 11 H 0.000000 0.000001 -0.001969 -0.021713 0.468549 0.000000 12 H -0.021909 0.002361 0.000001 0.000000 0.000000 0.473355 13 H -0.000063 -0.001212 0.000417 0.000000 0.000001 0.000036 14 H 0.000036 0.002186 -0.000016 -0.000003 0.000001 0.002105 15 H -0.000001 -0.000001 0.002260 0.002564 0.000087 0.000013 16 H 0.000000 -0.000010 -0.000449 0.000082 -0.000065 -0.000001 13 14 15 16 1 C 0.001818 0.000682 0.000425 -0.000038 2 C -0.049117 -0.047985 0.001734 0.003719 3 C 0.387917 0.392432 -0.040962 -0.045100 4 C -0.045741 -0.038531 0.393811 0.384925 5 C 0.001530 0.003212 -0.053039 -0.048911 6 C -0.000017 -0.000053 0.001391 0.000939 7 H -0.000063 0.000036 -0.000001 0.000000 8 H -0.001212 0.002186 -0.000001 -0.000010 9 H 0.000417 -0.000016 0.002260 -0.000449 10 H 0.000000 -0.000003 0.002564 0.000082 11 H 0.000001 0.000001 0.000087 -0.000065 12 H 0.000036 0.002105 0.000013 -0.000001 13 H 0.511298 -0.023791 0.002661 -0.003058 14 H -0.023791 0.490036 -0.003916 0.000737 15 H 0.002661 -0.003916 0.496217 -0.023435 16 H -0.003058 0.000737 -0.023435 0.509024 Mulliken atomic charges: 1 1 C -0.419152 2 C -0.196901 3 C -0.459911 4 C -0.443817 5 C -0.211881 6 C -0.410715 7 H 0.208619 8 H 0.220591 9 H 0.217236 10 H 0.204960 11 H 0.208039 12 H 0.200913 13 H 0.217320 14 H 0.222867 15 H 0.220192 16 H 0.221641 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009621 2 C 0.023691 3 C -0.019724 4 C -0.001984 5 C 0.005355 6 C 0.002284 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 718.6920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0711 Y= 0.3261 Z= 0.0734 Tot= 0.3417 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7977 YY= -38.0683 ZZ= -36.5984 XY= -0.2866 XZ= 1.0034 YZ= -0.2544 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9762 YY= 0.7532 ZZ= 2.2231 XY= -0.2866 XZ= 1.0034 YZ= -0.2544 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3102 YYY= 0.0039 ZZZ= -0.1852 XYY= 0.0848 XXY= -6.9088 XXZ= -3.3126 XZZ= 0.6238 YZZ= -0.4266 YYZ= 1.3091 XYZ= 0.6358 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -677.3062 YYYY= -258.5010 ZZZZ= -94.9365 XXXY= -4.0378 XXXZ= 11.7225 YYYX= 2.5443 YYYZ= -1.1653 ZZZX= 1.9974 ZZZY= -0.0385 XXYY= -133.6884 XXZZ= -116.0058 YYZZ= -60.3511 XXYZ= -0.8381 YYXZ= -0.0344 ZZXY= -2.0816 N-N= 2.195328341553D+02 E-N=-9.773299809555D+02 KE= 2.312686798511D+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 -0.000850632 0.000947256 -0.001265676 2 6 0.000227835 -0.001000926 -0.000239266 3 6 0.000124488 0.000239364 0.001997797 4 6 -0.000730209 -0.000979868 -0.001884806 5 6 0.000918688 0.001195921 -0.000196305 6 6 0.000377821 0.000066377 0.001336307 7 1 -0.000021201 0.000051559 -0.000284297 8 1 0.000100387 -0.000260281 -0.000273174 9 1 0.000208290 0.000323473 -0.000231513 10 1 -0.000113083 -0.000194608 0.000326512 11 1 0.000093682 0.000204519 0.000127078 12 1 -0.000150043 0.000261361 0.000130122 13 1 0.000317136 -0.000380002 0.000170536 14 1 0.000013585 0.000177714 0.000607230 15 1 -0.000352633 -0.000318924 0.000232873 16 1 -0.000164111 -0.000332936 -0.000553419 ------------------------------------------------------------------- Cartesian Forces: Max 0.001997797 RMS 0.000643201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003669038 RMS 0.001183114 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00626 0.00627 0.01694 0.01702 Eigenvalues --- 0.03197 0.03197 0.03211 0.03211 0.03938 Eigenvalues --- 0.04025 0.05373 0.05388 0.09359 0.09505 Eigenvalues --- 0.12850 0.12946 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21976 0.22000 Eigenvalues --- 0.22000 0.22003 0.26205 0.31293 0.31301 Eigenvalues --- 0.35233 0.35305 0.35502 0.35531 0.36392 Eigenvalues --- 0.36536 0.36618 0.36645 0.36789 0.36799 Eigenvalues --- 0.62875 0.63149 RFO step: Lambda=-3.76781230D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.16290428 RMS(Int)= 0.01616634 Iteration 2 RMS(Cart)= 0.03800355 RMS(Int)= 0.00038468 Iteration 3 RMS(Cart)= 0.00073004 RMS(Int)= 0.00007808 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00007808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48532 0.00055 0.00000 0.00087 0.00087 2.48619 R2 2.02865 -0.00015 0.00000 -0.00040 -0.00040 2.02825 R3 2.03126 -0.00004 0.00000 -0.00010 -0.00010 2.03116 R4 2.85456 -0.00037 0.00000 -0.00118 -0.00118 2.85338 R5 2.03251 -0.00018 0.00000 -0.00048 -0.00048 2.03204 R6 2.96240 0.00040 0.00000 0.00150 0.00150 2.96390 R7 2.05182 -0.00020 0.00000 -0.00056 -0.00056 2.05126 R8 2.04868 -0.00046 0.00000 -0.00129 -0.00129 2.04739 R9 2.85441 0.00035 0.00000 0.00110 0.00110 2.85551 R10 2.04821 -0.00020 0.00000 -0.00055 -0.00055 2.04766 R11 2.05298 -0.00045 0.00000 -0.00127 -0.00127 2.05170 R12 2.48735 -0.00060 0.00000 -0.00094 -0.00094 2.48641 R13 2.03473 -0.00019 0.00000 -0.00053 -0.00053 2.03420 R14 2.03084 -0.00030 0.00000 -0.00080 -0.00080 2.03004 R15 2.02850 -0.00002 0.00000 -0.00006 -0.00006 2.02844 A1 2.12259 0.00043 0.00000 0.00265 0.00265 2.12524 A2 2.13027 -0.00037 0.00000 -0.00225 -0.00225 2.12802 A3 2.03032 -0.00006 0.00000 -0.00038 -0.00039 2.02993 A4 2.19068 -0.00367 0.00000 -0.01637 -0.01639 2.17429 A5 2.07898 0.00165 0.00000 0.00713 0.00710 2.08609 A6 2.01345 0.00202 0.00000 0.00938 0.00935 2.02281 A7 1.97123 0.00260 0.00000 0.01258 0.01246 1.98369 A8 1.89822 0.00081 0.00000 0.01782 0.01772 1.91594 A9 1.92019 -0.00243 0.00000 -0.02388 -0.02380 1.89639 A10 1.90410 -0.00141 0.00000 -0.00065 -0.00090 1.90320 A11 1.89477 -0.00001 0.00000 -0.00472 -0.00470 1.89008 A12 1.87276 0.00034 0.00000 -0.00175 -0.00166 1.87110 A13 1.98802 0.00113 0.00000 0.00540 0.00517 1.99319 A14 1.89738 -0.00061 0.00000 0.00659 0.00633 1.90371 A15 1.89471 -0.00017 0.00000 -0.01057 -0.01068 1.88402 A16 1.89282 0.00127 0.00000 0.02302 0.02289 1.91571 A17 1.91272 -0.00180 0.00000 -0.02372 -0.02373 1.88899 A18 1.87496 0.00015 0.00000 -0.00076 -0.00059 1.87437 A19 2.15670 0.00340 0.00000 0.01519 0.01516 2.17186 A20 2.03415 -0.00189 0.00000 -0.00875 -0.00877 2.02538 A21 2.09234 -0.00151 0.00000 -0.00647 -0.00650 2.08584 A22 2.12309 0.00032 0.00000 0.00196 0.00196 2.12505 A23 2.13008 -0.00034 0.00000 -0.00210 -0.00210 2.12798 A24 2.03001 0.00002 0.00000 0.00014 0.00014 2.03015 D1 3.13017 0.00011 0.00000 0.00597 0.00597 3.13614 D2 0.00152 -0.00019 0.00000 -0.00819 -0.00819 -0.00667 D3 -0.00792 -0.00010 0.00000 0.00013 0.00013 -0.00779 D4 -3.13658 -0.00040 0.00000 -0.01402 -0.01402 3.13259 D5 -1.82548 -0.00052 0.00000 -0.04796 -0.04787 -1.87335 D6 2.34125 -0.00100 0.00000 -0.06786 -0.06800 2.27325 D7 0.29468 -0.00049 0.00000 -0.06257 -0.06253 0.23215 D8 1.30361 -0.00023 0.00000 -0.03428 -0.03419 1.26942 D9 -0.81285 -0.00071 0.00000 -0.05418 -0.05432 -0.86717 D10 -2.85942 -0.00021 0.00000 -0.04889 -0.04885 -2.90827 D11 -0.47719 -0.00365 0.00000 -0.27521 -0.27523 -0.75242 D12 1.63536 -0.00173 0.00000 -0.23745 -0.23743 1.39792 D13 -2.61332 -0.00198 0.00000 -0.24055 -0.24057 -2.85389 D14 1.63593 -0.00190 0.00000 -0.24474 -0.24475 1.39118 D15 -2.53471 0.00003 0.00000 -0.20698 -0.20695 -2.74166 D16 -0.50020 -0.00022 0.00000 -0.21007 -0.21009 -0.71028 D17 -2.61165 -0.00228 0.00000 -0.24981 -0.24981 -2.86146 D18 -0.49910 -0.00035 0.00000 -0.21205 -0.21202 -0.71112 D19 1.53541 -0.00060 0.00000 -0.21514 -0.21515 1.32026 D20 2.08100 0.00061 0.00000 0.01672 0.01677 2.09777 D21 -1.06274 0.00032 0.00000 0.00275 0.00280 -1.05994 D22 -0.03408 -0.00027 0.00000 -0.01182 -0.01197 -0.04606 D23 3.10536 -0.00056 0.00000 -0.02579 -0.02594 3.07941 D24 -2.07599 -0.00017 0.00000 -0.01084 -0.01074 -2.08672 D25 1.06346 -0.00046 0.00000 -0.02481 -0.02471 1.03875 D26 -0.00483 -0.00034 0.00000 -0.01248 -0.01248 -0.01731 D27 3.14060 -0.00031 0.00000 -0.01161 -0.01161 3.12899 D28 3.13898 -0.00004 0.00000 0.00194 0.00194 3.14092 D29 0.00123 -0.00001 0.00000 0.00281 0.00281 0.00404 Item Value Threshold Converged? Maximum Force 0.003669 0.000450 NO RMS Force 0.001183 0.000300 NO Maximum Displacement 0.476797 0.001800 NO RMS Displacement 0.195785 0.001200 NO Predicted change in Energy=-2.852767D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.269672 -0.908479 -0.356955 2 6 0 -1.396163 -0.250740 0.374655 3 6 0 -0.781633 1.074033 -0.009086 4 6 0 0.723849 0.969240 -0.436288 5 6 0 1.557669 0.071480 0.448077 6 6 0 2.200612 -0.997069 0.028524 7 1 0 -2.674576 -1.851277 -0.042045 8 1 0 -1.079489 -0.659898 1.317307 9 1 0 1.623991 0.357667 1.483667 10 1 0 2.159101 -1.315754 -0.996528 11 1 0 2.791498 -1.600561 0.690975 12 1 0 -2.618933 -0.531529 -1.300999 13 1 0 -0.867418 1.771947 0.817850 14 1 0 -1.342296 1.488965 -0.838129 15 1 0 0.777645 0.625112 -1.462355 16 1 0 1.150473 1.967160 -0.405864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315633 0.000000 3 C 2.503123 1.509943 0.000000 4 C 3.534585 2.576903 1.568426 0.000000 5 C 4.031988 2.972261 2.585815 1.511069 0.000000 6 C 4.487748 3.689661 3.631069 2.502649 1.315749 7 H 1.073305 2.090382 3.484503 4.433964 4.674303 8 H 2.069175 1.075308 2.203305 2.996868 2.871423 9 H 4.489056 3.274354 2.920362 2.206922 1.076452 10 H 4.493212 3.956551 3.915870 2.755905 2.091177 11 H 5.214650 4.411188 4.517832 3.485653 2.092141 12 H 1.074845 2.093280 2.760894 3.764867 4.568028 13 H 3.245176 2.137114 1.085479 2.179296 2.984856 14 H 2.615204 2.121396 1.083433 2.168075 3.474678 15 H 3.586077 2.977778 2.178272 1.083574 2.136515 16 H 4.468678 3.466071 2.165212 1.085715 2.118639 6 7 8 9 10 6 C 0.000000 7 H 4.949961 0.000000 8 H 3.540298 2.410711 0.000000 9 H 2.070082 5.068028 2.893427 0.000000 10 H 1.074251 4.956032 4.033911 3.039415 0.000000 11 H 1.073402 5.520701 4.032577 2.413729 1.824475 12 H 5.021192 1.824773 3.040048 5.152420 4.851527 13 H 4.207528 4.139202 2.491647 2.941193 4.688889 14 H 4.414029 3.683197 3.054929 3.933120 4.489022 15 H 2.622790 4.479689 3.581441 3.076828 2.427422 16 H 3.174609 5.416994 3.852724 2.526859 3.484787 11 12 13 14 15 11 H 0.000000 12 H 5.863749 0.000000 13 H 4.977708 3.586547 0.000000 14 H 5.382527 2.434429 1.745811 0.000000 15 H 3.694057 3.591739 3.036576 2.372773 0.000000 16 H 4.077335 4.610112 2.368009 2.574766 1.748218 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 -2.296197 -0.876596 -0.263030 2 6 0 -1.372075 -0.277094 0.456336 3 6 0 -0.775785 1.071975 0.133259 4 6 0 0.697483 0.997578 -0.399568 5 6 0 1.582153 0.034549 0.357575 6 6 0 2.189130 -1.000233 -0.182795 7 1 0 -2.685429 -1.839882 0.006344 8 1 0 -0.996437 -0.756582 1.342493 9 1 0 1.718576 0.241773 1.405046 10 1 0 2.077952 -1.240691 -1.223869 11 1 0 2.818622 -1.652765 0.391777 12 1 0 -2.704647 -0.429075 -1.150828 13 1 0 -0.802288 1.705693 1.014147 14 1 0 -1.387332 1.548998 -0.623236 15 1 0 0.681172 0.731693 -1.449887 16 1 0 1.131554 1.989769 -0.322648 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0062342 2.1089362 1.7541117 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 218.1149904407 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.689226753 A.U. after 13 cycles Convg = 0.3580D-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 -0.000557857 0.000301040 -0.000420849 2 6 0.001969034 -0.000261460 0.000689293 3 6 0.002388307 -0.000286211 -0.001303377 4 6 -0.002613052 -0.000370270 0.001135078 5 6 -0.001411272 0.000830544 0.000042832 6 6 -0.000226108 -0.000617904 0.000097792 7 1 -0.000105842 0.000006607 -0.000055477 8 1 0.000851858 -0.000679198 -0.000786471 9 1 -0.000541647 0.000581077 0.000457087 10 1 0.000011367 -0.000051849 -0.000048937 11 1 0.000094554 0.000137781 0.000075988 12 1 0.000113669 -0.000056621 -0.000111349 13 1 0.000619943 -0.001143398 0.001362342 14 1 0.000903061 0.002210378 -0.000467070 15 1 -0.000616043 -0.001944463 0.000743572 16 1 -0.000879973 0.001343948 -0.001410456 ------------------------------------------------------------------- Cartesian Forces: Max 0.002613052 RMS 0.000971910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006225678 RMS 0.001300732 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.23D-03 DEPred=-2.85D-03 R= 1.13D+00 SS= 1.41D+00 RLast= 7.17D-01 DXNew= 5.0454D-01 2.1495D+00 Trust test= 1.13D+00 RLast= 7.17D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00098 0.00597 0.00627 0.01697 0.01749 Eigenvalues --- 0.03194 0.03197 0.03211 0.03217 0.03908 Eigenvalues --- 0.04279 0.05376 0.05590 0.09511 0.09678 Eigenvalues --- 0.12952 0.13002 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16024 0.20748 0.22000 Eigenvalues --- 0.22000 0.24378 0.30991 0.31287 0.34307 Eigenvalues --- 0.35296 0.35398 0.35530 0.36248 0.36534 Eigenvalues --- 0.36615 0.36627 0.36784 0.36799 0.38353 Eigenvalues --- 0.62950 0.63138 RFO step: Lambda=-2.24990807D-03 EMin= 9.78417692D-04 Quartic linear search produced a step of 0.92194. Iteration 1 RMS(Cart)= 0.16487535 RMS(Int)= 0.06032058 Iteration 2 RMS(Cart)= 0.11719324 RMS(Int)= 0.00379441 Iteration 3 RMS(Cart)= 0.00641631 RMS(Int)= 0.00009852 Iteration 4 RMS(Cart)= 0.00002144 RMS(Int)= 0.00009793 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48619 0.00057 0.00080 0.00114 0.00194 2.48813 R2 2.02825 0.00002 -0.00037 0.00010 -0.00026 2.02799 R3 2.03116 0.00004 -0.00009 0.00016 0.00007 2.03123 R4 2.85338 -0.00049 -0.00109 -0.00203 -0.00311 2.85026 R5 2.03204 -0.00018 -0.00044 -0.00062 -0.00106 2.03097 R6 2.96390 -0.00623 0.00138 -0.03242 -0.03104 2.93286 R7 2.05126 0.00025 -0.00052 0.00103 0.00051 2.05177 R8 2.04739 0.00074 -0.00119 0.00295 0.00176 2.04915 R9 2.85551 -0.00130 0.00101 -0.00576 -0.00475 2.85076 R10 2.04766 -0.00012 -0.00051 -0.00039 -0.00090 2.04675 R11 2.05170 0.00085 -0.00118 0.00341 0.00223 2.05394 R12 2.48641 0.00033 -0.00087 0.00081 -0.00006 2.48635 R13 2.03420 0.00056 -0.00049 0.00215 0.00166 2.03586 R14 2.03004 0.00006 -0.00074 0.00031 -0.00043 2.02961 R15 2.02844 0.00002 -0.00006 0.00009 0.00003 2.02847 A1 2.12524 0.00015 0.00244 0.00095 0.00338 2.12862 A2 2.12802 -0.00008 -0.00208 -0.00044 -0.00252 2.12550 A3 2.02993 -0.00006 -0.00036 -0.00050 -0.00086 2.02907 A4 2.17429 -0.00119 -0.01511 -0.00562 -0.02079 2.15350 A5 2.08609 0.00045 0.00655 0.00174 0.00822 2.09431 A6 2.02281 0.00074 0.00862 0.00391 0.01247 2.03528 A7 1.98369 -0.00416 0.01148 -0.03000 -0.01865 1.96503 A8 1.91594 0.00146 0.01634 0.00298 0.01916 1.93510 A9 1.89639 0.00194 -0.02194 0.02256 0.00056 1.89695 A10 1.90320 0.00062 -0.00083 -0.00561 -0.00657 1.89663 A11 1.89008 0.00063 -0.00433 0.00344 -0.00092 1.88916 A12 1.87110 -0.00030 -0.00153 0.00892 0.00740 1.87849 A13 1.99319 -0.00415 0.00477 -0.02977 -0.02534 1.96786 A14 1.90371 0.00072 0.00583 -0.00323 0.00255 1.90626 A15 1.88402 0.00059 -0.00985 0.00226 -0.00797 1.87605 A16 1.91571 0.00153 0.02110 0.00461 0.02563 1.94134 A17 1.88899 0.00167 -0.02188 0.01709 -0.00521 1.88378 A18 1.87437 -0.00017 -0.00055 0.01158 0.01116 1.88553 A19 2.17186 0.00095 0.01398 0.00432 0.01828 2.19014 A20 2.02538 -0.00118 -0.00809 -0.00791 -0.01603 2.00935 A21 2.08584 0.00023 -0.00599 0.00383 -0.00219 2.08365 A22 2.12505 0.00013 0.00181 0.00089 0.00269 2.12774 A23 2.12798 -0.00019 -0.00194 -0.00133 -0.00327 2.12471 A24 2.03015 0.00006 0.00013 0.00046 0.00059 2.03074 D1 3.13614 -0.00013 0.00550 -0.01271 -0.00721 3.12893 D2 -0.00667 0.00023 -0.00755 0.01702 0.00947 0.00280 D3 -0.00779 -0.00004 0.00012 -0.00788 -0.00775 -0.01554 D4 3.13259 0.00032 -0.01293 0.02185 0.00892 3.14151 D5 -1.87335 -0.00043 -0.04413 -0.03784 -0.08194 -1.95529 D6 2.27325 0.00060 -0.06269 -0.01166 -0.07437 2.19888 D7 0.23215 -0.00097 -0.05765 -0.03702 -0.09467 0.13748 D8 1.26942 -0.00078 -0.03152 -0.06660 -0.09810 1.17132 D9 -0.86717 0.00025 -0.05008 -0.04042 -0.09053 -0.95769 D10 -2.90827 -0.00132 -0.04504 -0.06578 -0.11082 -3.01909 D11 -0.75242 -0.00084 -0.25374 -0.12726 -0.38096 -1.13337 D12 1.39792 -0.00124 -0.21890 -0.14477 -0.36364 1.03428 D13 -2.85389 -0.00073 -0.22179 -0.13153 -0.35344 3.07586 D14 1.39118 -0.00138 -0.22564 -0.14837 -0.37392 1.01726 D15 -2.74166 -0.00177 -0.19080 -0.16588 -0.35660 -3.09827 D16 -0.71028 -0.00127 -0.19369 -0.15264 -0.34640 -1.05668 D17 -2.86146 -0.00105 -0.23031 -0.13892 -0.36919 3.05254 D18 -0.71112 -0.00144 -0.19547 -0.15643 -0.35187 -1.06299 D19 1.32026 -0.00094 -0.19835 -0.14319 -0.34167 0.97859 D20 2.09777 -0.00023 0.01546 -0.02362 -0.00823 2.08954 D21 -1.05994 -0.00003 0.00258 -0.00566 -0.00317 -1.06311 D22 -0.04606 0.00063 -0.01104 -0.00156 -0.01263 -0.05869 D23 3.07941 0.00083 -0.02392 0.01639 -0.00757 3.07185 D24 -2.08672 -0.00095 -0.00990 -0.02772 -0.03748 -2.12421 D25 1.03875 -0.00075 -0.02278 -0.00976 -0.03242 1.00633 D26 -0.01731 0.00009 -0.01151 0.00991 -0.00159 -0.01890 D27 3.12899 -0.00002 -0.01070 0.00534 -0.00536 3.12363 D28 3.14092 -0.00011 0.00179 -0.00853 -0.00675 3.13418 D29 0.00404 -0.00022 0.00259 -0.01310 -0.01051 -0.00647 Item Value Threshold Converged? Maximum Force 0.006226 0.000450 NO RMS Force 0.001301 0.000300 NO Maximum Displacement 0.673490 0.001800 NO RMS Displacement 0.272281 0.001200 NO Predicted change in Energy=-3.904271D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.427731 -0.788120 -0.440287 2 6 0 -1.398611 -0.370787 0.267062 3 6 0 -0.749727 0.976870 0.072833 4 6 0 0.686037 0.869242 -0.506567 5 6 0 1.645399 0.184871 0.435241 6 6 0 2.307755 -0.922731 0.179078 7 1 0 -2.864662 -1.756798 -0.290484 8 1 0 -0.969793 -1.007707 1.019075 9 1 0 1.783649 0.676032 1.384078 10 1 0 2.195781 -1.449120 -0.750384 11 1 0 2.989656 -1.349981 0.889496 12 1 0 -2.878973 -0.175133 -1.199232 13 1 0 -0.706340 1.523962 1.009669 14 1 0 -1.352060 1.556140 -0.618173 15 1 0 0.647425 0.363035 -1.463310 16 1 0 1.046856 1.880522 -0.675293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316661 0.000000 3 C 2.488810 1.508295 0.000000 4 C 3.528001 2.545964 1.552001 0.000000 5 C 4.278276 3.098876 2.548574 1.508556 0.000000 6 C 4.777715 3.748271 3.601107 2.512219 1.315719 7 H 1.073167 2.093129 3.475326 4.421566 4.963608 8 H 2.074498 1.074745 2.209604 2.931262 2.932973 9 H 4.817444 3.531335 2.868425 2.194680 1.077332 10 H 4.680805 3.888142 3.903733 2.777333 2.092499 11 H 5.606433 4.539068 4.479304 3.490072 2.090250 12 H 1.074881 2.092790 2.734766 3.778862 4.824007 13 H 3.226652 2.149599 1.085751 2.160172 2.766552 14 H 2.585394 2.121050 1.084365 2.153630 3.460465 15 H 3.439232 2.778299 2.165309 1.083095 2.152252 16 H 4.387439 3.454957 2.145691 1.086897 2.113474 6 7 8 9 10 6 C 0.000000 7 H 5.260234 0.000000 8 H 3.384544 2.422109 0.000000 9 H 2.069482 5.507233 3.248021 0.000000 10 H 1.074022 5.090605 3.653312 3.040075 0.000000 11 H 1.073418 5.985892 3.976327 2.409107 1.824629 12 H 5.418559 1.824196 3.042866 5.397963 5.251441 13 H 3.970007 4.136682 2.545357 2.656917 4.512129 14 H 4.491620 3.656625 3.065945 3.823123 4.651477 15 H 2.665957 4.266611 3.264439 3.081654 2.487886 16 H 3.190304 5.355198 3.908915 2.496932 3.523093 11 12 13 14 15 11 H 0.000000 12 H 6.339074 0.000000 13 H 4.683415 3.533624 0.000000 14 H 5.437748 2.380420 1.751531 0.000000 15 H 3.735795 3.576988 3.048944 2.477034 0.000000 16 H 4.081566 4.462326 2.457626 2.421421 1.755928 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 -2.480884 -0.719339 -0.226862 2 6 0 -1.373314 -0.379022 0.398494 3 6 0 -0.721748 0.973774 0.255820 4 6 0 0.640821 0.904130 -0.483952 5 6 0 1.681813 0.126778 0.282730 6 6 0 2.290018 -0.959865 -0.142018 7 1 0 -2.918824 -1.692952 -0.117431 8 1 0 -0.879132 -1.086236 1.039360 9 1 0 1.931371 0.528066 1.250890 10 1 0 2.067944 -1.398274 -1.097006 11 1 0 3.035560 -1.457183 0.448801 12 1 0 -2.998589 -0.035090 -0.874283 13 1 0 -0.566632 1.432854 1.227436 14 1 0 -1.383010 1.619865 -0.310879 15 1 0 0.489143 0.487524 -1.472146 16 1 0 1.001938 1.922692 -0.600013 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8442427 1.9424206 1.6769820 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 217.6446594199 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692146694 A.U. after 13 cycles Convg = 0.4571D-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 -0.000090054 -0.000866745 0.000726413 2 6 -0.000537568 0.000656183 -0.000288404 3 6 0.000008579 0.000256870 -0.002307916 4 6 0.000708381 0.001931889 0.001650925 5 6 -0.000506426 -0.000340092 0.000455201 6 6 -0.000367516 -0.000846027 -0.000223030 7 1 0.000048011 -0.000265709 0.000005606 8 1 0.000882915 0.000078474 -0.000362495 9 1 -0.000150008 0.000343770 0.000005046 10 1 0.000219595 0.000197972 -0.000481503 11 1 -0.000218891 -0.000274851 0.000119844 12 1 -0.000110538 -0.000120115 0.000051491 13 1 -0.000680459 -0.001118275 0.001166726 14 1 -0.000027934 0.001459946 0.000740229 15 1 0.000825438 -0.001346806 0.000662488 16 1 -0.000003526 0.000253516 -0.001920623 ------------------------------------------------------------------- Cartesian Forces: Max 0.002307916 RMS 0.000790320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003162280 RMS 0.000969520 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.92D-03 DEPred=-3.90D-03 R= 7.48D-01 SS= 1.41D+00 RLast= 1.11D+00 DXNew= 8.4853D-01 3.3207D+00 Trust test= 7.48D-01 RLast= 1.11D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00271 0.00583 0.00627 0.01702 0.01746 Eigenvalues --- 0.03196 0.03206 0.03212 0.03223 0.04047 Eigenvalues --- 0.04762 0.05447 0.05579 0.09272 0.09540 Eigenvalues --- 0.12816 0.12896 0.15936 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16028 0.20600 0.21995 Eigenvalues --- 0.22095 0.24845 0.30610 0.31292 0.32480 Eigenvalues --- 0.35294 0.35362 0.35529 0.35868 0.36509 Eigenvalues --- 0.36535 0.36619 0.36700 0.36798 0.36805 Eigenvalues --- 0.62934 0.63120 RFO step: Lambda=-6.14181661D-04 EMin= 2.70641106D-03 Quartic linear search produced a step of 0.09799. Iteration 1 RMS(Cart)= 0.05255157 RMS(Int)= 0.00151254 Iteration 2 RMS(Cart)= 0.00190934 RMS(Int)= 0.00005040 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00005038 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48813 0.00010 0.00019 0.00012 0.00031 2.48844 R2 2.02799 0.00022 -0.00003 0.00055 0.00052 2.02851 R3 2.03123 -0.00006 0.00001 -0.00022 -0.00022 2.03102 R4 2.85026 0.00040 -0.00031 0.00152 0.00121 2.85147 R5 2.03097 0.00005 -0.00010 0.00018 0.00007 2.03105 R6 2.93286 0.00037 -0.00304 0.00800 0.00495 2.93781 R7 2.05177 0.00042 0.00005 0.00096 0.00101 2.05278 R8 2.04915 0.00032 0.00017 0.00017 0.00034 2.04949 R9 2.85076 -0.00031 -0.00047 0.00024 -0.00023 2.85053 R10 2.04675 0.00001 -0.00009 0.00001 -0.00008 2.04667 R11 2.05394 0.00053 0.00022 0.00073 0.00095 2.05489 R12 2.48635 0.00071 -0.00001 0.00087 0.00086 2.48721 R13 2.03586 0.00014 0.00016 -0.00009 0.00007 2.03593 R14 2.02961 0.00030 -0.00004 0.00065 0.00061 2.03022 R15 2.02847 0.00005 0.00000 0.00012 0.00012 2.02859 A1 2.12862 -0.00022 0.00033 -0.00113 -0.00080 2.12782 A2 2.12550 0.00026 -0.00025 0.00140 0.00115 2.12665 A3 2.02907 -0.00004 -0.00008 -0.00027 -0.00035 2.02871 A4 2.15350 0.00316 -0.00204 0.01327 0.01122 2.16472 A5 2.09431 -0.00099 0.00081 -0.00274 -0.00195 2.09236 A6 2.03528 -0.00217 0.00122 -0.01062 -0.00941 2.02587 A7 1.96503 -0.00313 -0.00183 -0.00790 -0.00985 1.95518 A8 1.93510 -0.00047 0.00188 -0.01780 -0.01603 1.91907 A9 1.89695 0.00178 0.00005 0.01297 0.01303 1.90998 A10 1.89663 0.00130 -0.00064 -0.00106 -0.00190 1.89473 A11 1.88916 0.00131 -0.00009 0.01738 0.01727 1.90644 A12 1.87849 -0.00066 0.00072 -0.00254 -0.00178 1.87671 A13 1.96786 -0.00259 -0.00248 -0.00658 -0.00919 1.95867 A14 1.90626 0.00109 0.00025 -0.00187 -0.00179 1.90447 A15 1.87605 0.00119 -0.00078 0.01678 0.01596 1.89201 A16 1.94134 -0.00059 0.00251 -0.01788 -0.01546 1.92588 A17 1.88378 0.00163 -0.00051 0.01454 0.01401 1.89779 A18 1.88553 -0.00061 0.00109 -0.00346 -0.00232 1.88321 A19 2.19014 -0.00127 0.00179 -0.00402 -0.00225 2.18788 A20 2.00935 0.00029 -0.00157 0.00065 -0.00094 2.00841 A21 2.08365 0.00098 -0.00021 0.00348 0.00325 2.08689 A22 2.12774 -0.00025 0.00026 -0.00144 -0.00118 2.12656 A23 2.12471 0.00021 -0.00032 0.00125 0.00093 2.12563 A24 2.03074 0.00004 0.00006 0.00020 0.00025 2.03100 D1 3.12893 -0.00025 -0.00071 -0.00776 -0.00848 3.12046 D2 0.00280 0.00002 0.00093 -0.00087 0.00007 0.00287 D3 -0.01554 -0.00018 -0.00076 -0.00789 -0.00866 -0.02420 D4 3.14151 0.00008 0.00087 -0.00099 -0.00011 3.14140 D5 -1.95529 -0.00075 -0.00803 -0.05368 -0.06165 -2.01694 D6 2.19888 0.00013 -0.00729 -0.03374 -0.04112 2.15776 D7 0.13748 0.00012 -0.00928 -0.02813 -0.03739 0.10010 D8 1.17132 -0.00100 -0.00961 -0.06030 -0.06985 1.10148 D9 -0.95769 -0.00012 -0.00887 -0.04036 -0.04931 -1.00700 D10 -3.01909 -0.00013 -0.01086 -0.03475 -0.04558 -3.06467 D11 -1.13337 0.00181 -0.03733 -0.00204 -0.03938 -1.17276 D12 1.03428 0.00002 -0.03563 -0.03122 -0.06686 0.96742 D13 3.07586 0.00054 -0.03463 -0.02705 -0.06170 3.01416 D14 1.01726 0.00002 -0.03664 -0.03087 -0.06750 0.94976 D15 -3.09827 -0.00176 -0.03494 -0.06005 -0.09498 3.08994 D16 -1.05668 -0.00125 -0.03394 -0.05588 -0.08982 -1.14651 D17 3.05254 0.00065 -0.03618 -0.02501 -0.06119 2.99135 D18 -1.06299 -0.00113 -0.03448 -0.05420 -0.08867 -1.15166 D19 0.97859 -0.00061 -0.03348 -0.05003 -0.08351 0.89508 D20 2.08954 -0.00085 -0.00081 -0.02936 -0.03011 2.05942 D21 -1.06311 -0.00055 -0.00031 -0.01776 -0.01802 -1.08113 D22 -0.05869 0.00007 -0.00124 -0.00859 -0.00990 -0.06859 D23 3.07185 0.00037 -0.00074 0.00302 0.00219 3.07403 D24 -2.12421 0.00015 -0.00367 -0.00301 -0.00665 -2.13086 D25 1.00633 0.00045 -0.00318 0.00859 0.00544 1.01177 D26 -0.01890 0.00055 -0.00016 0.01796 0.01782 -0.00109 D27 3.12363 0.00046 -0.00053 0.01621 0.01569 3.13932 D28 3.13418 0.00024 -0.00066 0.00592 0.00525 3.13943 D29 -0.00647 0.00016 -0.00103 0.00416 0.00312 -0.00335 Item Value Threshold Converged? Maximum Force 0.003162 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.200862 0.001800 NO RMS Displacement 0.052622 0.001200 NO Predicted change in Energy=-3.773638D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.452777 -0.777985 -0.437669 2 6 0 -1.384567 -0.386245 0.225273 3 6 0 -0.743286 0.970506 0.067560 4 6 0 0.693603 0.871678 -0.517618 5 6 0 1.654314 0.208529 0.437708 6 6 0 2.300710 -0.915187 0.210210 7 1 0 -2.870036 -1.759099 -0.312803 8 1 0 -0.904540 -1.058602 0.912784 9 1 0 1.797674 0.724458 1.372583 10 1 0 2.183643 -1.460526 -0.708006 11 1 0 2.974605 -1.336056 0.932080 12 1 0 -2.957631 -0.131858 -1.132483 13 1 0 -0.690749 1.469949 1.030790 14 1 0 -1.353638 1.584369 -0.585801 15 1 0 0.658678 0.328605 -1.454025 16 1 0 1.048654 1.877763 -0.727778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316824 0.000000 3 C 2.496965 1.508935 0.000000 4 C 3.553518 2.540285 1.554623 0.000000 5 C 4.313663 3.103817 2.542854 1.508436 0.000000 6 C 4.799397 3.723073 3.583587 2.511058 1.316176 7 H 1.073444 2.093054 3.481161 4.434237 4.990448 8 H 2.073525 1.074784 2.204015 2.885497 2.894659 9 H 4.858053 3.560426 2.867072 2.193970 1.077370 10 H 4.694181 3.841512 3.883083 2.774102 2.092509 11 H 5.625311 4.517089 4.459858 3.489797 2.091247 12 H 1.074767 2.093500 2.749297 3.836229 4.883790 13 H 3.211592 2.139088 1.086285 2.161464 2.728049 14 H 2.609745 2.131224 1.084545 2.168819 3.462410 15 H 3.455238 2.739690 2.166278 1.083054 2.141113 16 H 4.404223 3.457543 2.160261 1.087399 2.124035 6 7 8 9 10 6 C 0.000000 7 H 5.265201 0.000000 8 H 3.284480 2.419904 0.000000 9 H 2.071857 5.549423 3.269966 0.000000 10 H 1.074346 5.077893 3.510752 3.041706 0.000000 11 H 1.073481 5.990703 3.889102 2.413488 1.825101 12 H 5.483300 1.824133 3.042557 5.442569 5.327123 13 H 3.912934 4.120836 2.540316 2.620082 4.457940 14 H 4.498408 3.681409 3.071277 3.808606 4.668905 15 H 2.648201 4.255904 3.157495 3.073064 2.466385 16 H 3.201255 5.362378 3.889556 2.510510 3.526013 11 12 13 14 15 11 H 0.000000 12 H 6.395618 0.000000 13 H 4.617167 3.519132 0.000000 14 H 5.437511 2.411865 1.750966 0.000000 15 H 3.718617 3.659659 3.049250 2.525899 0.000000 16 H 4.097932 4.500298 2.506870 2.424303 1.754824 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 -2.510332 -0.698594 -0.206564 2 6 0 -1.363588 -0.390626 0.362787 3 6 0 -0.710136 0.966021 0.265864 4 6 0 0.647310 0.906618 -0.489561 5 6 0 1.693826 0.137202 0.277370 6 6 0 2.281008 -0.966779 -0.133437 7 1 0 -2.935475 -1.681373 -0.131197 8 1 0 -0.825335 -1.135494 0.920117 9 1 0 1.956412 0.554223 1.235425 10 1 0 2.045690 -1.415103 -1.080986 11 1 0 3.022149 -1.467635 0.460041 12 1 0 -3.074747 0.021263 -0.770803 13 1 0 -0.534920 1.365053 1.260896 14 1 0 -1.375398 1.651077 -0.248298 15 1 0 0.491540 0.461234 -1.464432 16 1 0 1.001546 1.923704 -0.639519 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9258932 1.9355728 1.6683124 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 217.6167117597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692570105 A.U. after 11 cycles Convg = 0.4143D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122656 -0.000051689 0.000622226 2 6 -0.000322080 0.000008752 -0.001222192 3 6 0.000550166 0.000089990 0.000229644 4 6 -0.000241095 0.000133804 -0.000410719 5 6 -0.000336423 0.000330154 0.001240585 6 6 -0.000308752 -0.000257217 -0.000261792 7 1 -0.000025560 0.000036104 0.000268376 8 1 0.000648688 0.000089371 -0.000163313 9 1 0.000132861 -0.000068901 0.000107376 10 1 0.000020571 0.000054974 -0.000138955 11 1 -0.000041431 -0.000018000 -0.000022035 12 1 0.000065116 -0.000105746 -0.000221403 13 1 -0.000224023 0.000065814 0.000512523 14 1 0.000490378 0.000174489 -0.000056134 15 1 0.000002681 -0.000266041 -0.000293472 16 1 -0.000533754 -0.000215857 -0.000190714 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240585 RMS 0.000364322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001568343 RMS 0.000478595 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -4.23D-04 DEPred=-3.77D-04 R= 1.12D+00 SS= 1.41D+00 RLast= 2.65D-01 DXNew= 1.4270D+00 7.9582D-01 Trust test= 1.12D+00 RLast= 2.65D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00291 0.00535 0.00627 0.01700 0.01763 Eigenvalues --- 0.03174 0.03196 0.03213 0.03266 0.04108 Eigenvalues --- 0.04804 0.05416 0.05547 0.09217 0.09657 Eigenvalues --- 0.12742 0.12762 0.15815 0.15963 0.16000 Eigenvalues --- 0.16000 0.16003 0.16068 0.20011 0.21630 Eigenvalues --- 0.22070 0.22923 0.29906 0.31381 0.31781 Eigenvalues --- 0.35291 0.35359 0.35559 0.35793 0.36457 Eigenvalues --- 0.36536 0.36622 0.36654 0.36793 0.36802 Eigenvalues --- 0.62903 0.63188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.78377959D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30983 -0.30983 Iteration 1 RMS(Cart)= 0.03157001 RMS(Int)= 0.00062599 Iteration 2 RMS(Cart)= 0.00100244 RMS(Int)= 0.00002299 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00002299 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48844 -0.00043 0.00010 -0.00086 -0.00077 2.48767 R2 2.02851 0.00001 0.00016 -0.00010 0.00006 2.02858 R3 2.03102 0.00005 -0.00007 0.00018 0.00011 2.03113 R4 2.85147 -0.00026 0.00038 -0.00133 -0.00095 2.85052 R5 2.03105 0.00013 0.00002 0.00041 0.00044 2.03148 R6 2.93781 -0.00120 0.00153 -0.00498 -0.00344 2.93437 R7 2.05278 0.00047 0.00031 0.00151 0.00182 2.05460 R8 2.04949 -0.00014 0.00011 -0.00088 -0.00078 2.04872 R9 2.85053 0.00023 -0.00007 0.00139 0.00132 2.85185 R10 2.04667 0.00039 -0.00002 0.00138 0.00135 2.04803 R11 2.05489 -0.00034 0.00029 -0.00170 -0.00141 2.05348 R12 2.48721 0.00010 0.00027 -0.00007 0.00020 2.48741 R13 2.03593 0.00008 0.00002 0.00010 0.00013 2.03606 R14 2.03022 0.00009 0.00019 0.00011 0.00030 2.03052 R15 2.02859 -0.00003 0.00004 -0.00015 -0.00011 2.02847 A1 2.12782 -0.00026 -0.00025 -0.00167 -0.00192 2.12590 A2 2.12665 0.00021 0.00036 0.00124 0.00159 2.12824 A3 2.02871 0.00005 -0.00011 0.00044 0.00033 2.02904 A4 2.16472 0.00134 0.00348 0.00450 0.00797 2.17269 A5 2.09236 -0.00019 -0.00060 0.00121 0.00060 2.09296 A6 2.02587 -0.00115 -0.00292 -0.00554 -0.00846 2.01741 A7 1.95518 -0.00157 -0.00305 -0.00593 -0.00902 1.94616 A8 1.91907 0.00019 -0.00497 0.00210 -0.00292 1.91616 A9 1.90998 0.00088 0.00404 0.00258 0.00664 1.91662 A10 1.89473 0.00058 -0.00059 0.00206 0.00138 1.89611 A11 1.90644 0.00017 0.00535 -0.00201 0.00335 1.90978 A12 1.87671 -0.00020 -0.00055 0.00145 0.00091 1.87762 A13 1.95867 -0.00149 -0.00285 -0.00632 -0.00920 1.94946 A14 1.90447 0.00043 -0.00055 0.00121 0.00058 1.90505 A15 1.89201 0.00015 0.00494 -0.00297 0.00198 1.89399 A16 1.92588 0.00032 -0.00479 0.00455 -0.00029 1.92559 A17 1.89779 0.00084 0.00434 0.00302 0.00737 1.90516 A18 1.88321 -0.00021 -0.00072 0.00063 -0.00008 1.88314 A19 2.18788 -0.00112 -0.00070 -0.00444 -0.00515 2.18273 A20 2.00841 0.00073 -0.00029 0.00396 0.00366 2.01207 A21 2.08689 0.00039 0.00101 0.00048 0.00148 2.08837 A22 2.12656 -0.00011 -0.00037 -0.00050 -0.00086 2.12569 A23 2.12563 0.00007 0.00029 0.00025 0.00053 2.12617 A24 2.03100 0.00003 0.00008 0.00025 0.00032 2.03132 D1 3.12046 0.00022 -0.00263 0.01262 0.01000 3.13046 D2 0.00287 0.00017 0.00002 0.00373 0.00375 0.00662 D3 -0.02420 0.00023 -0.00268 0.01199 0.00931 -0.01489 D4 3.14140 0.00018 -0.00003 0.00310 0.00306 -3.13873 D5 -2.01694 -0.00020 -0.01910 -0.03648 -0.05554 -2.07248 D6 2.15776 -0.00002 -0.01274 -0.03660 -0.04938 2.10839 D7 0.10010 -0.00041 -0.01158 -0.04115 -0.05272 0.04737 D8 1.10148 -0.00014 -0.02164 -0.02782 -0.04942 1.05205 D9 -1.00700 0.00004 -0.01528 -0.02794 -0.04326 -1.05027 D10 -3.06467 -0.00036 -0.01412 -0.03249 -0.04661 -3.11128 D11 -1.17276 0.00035 -0.01220 -0.00174 -0.01396 -1.18671 D12 0.96742 0.00006 -0.02071 0.00065 -0.02007 0.94735 D13 3.01416 0.00013 -0.01912 0.00040 -0.01872 2.99544 D14 0.94976 -0.00003 -0.02091 -0.00151 -0.02243 0.92733 D15 3.08994 -0.00031 -0.02943 0.00088 -0.02854 3.06140 D16 -1.14651 -0.00025 -0.02783 0.00063 -0.02719 -1.17370 D17 2.99135 0.00016 -0.01896 0.00026 -0.01870 2.97265 D18 -1.15166 -0.00013 -0.02747 0.00266 -0.02481 -1.17647 D19 0.89508 -0.00006 -0.02587 0.00241 -0.02346 0.87162 D20 2.05942 -0.00010 -0.00933 -0.00595 -0.01525 2.04418 D21 -1.08113 -0.00002 -0.00558 -0.00480 -0.01035 -1.09149 D22 -0.06859 0.00015 -0.00307 -0.00637 -0.00947 -0.07806 D23 3.07403 0.00023 0.00068 -0.00522 -0.00458 3.06945 D24 -2.13086 -0.00029 -0.00206 -0.01161 -0.01367 -2.14452 D25 1.01177 -0.00021 0.00169 -0.01046 -0.00878 1.00300 D26 -0.00109 0.00013 0.00552 0.00183 0.00735 0.00626 D27 3.13932 0.00007 0.00486 0.00007 0.00493 -3.13893 D28 3.13943 0.00005 0.00163 0.00064 0.00226 -3.14149 D29 -0.00335 -0.00001 0.00097 -0.00113 -0.00016 -0.00351 Item Value Threshold Converged? Maximum Force 0.001568 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.139756 0.001800 NO RMS Displacement 0.031697 0.001200 NO Predicted change in Energy=-7.771341D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.463236 -0.775332 -0.427872 2 6 0 -1.366973 -0.395269 0.193995 3 6 0 -0.737025 0.968558 0.057956 4 6 0 0.699682 0.876532 -0.523932 5 6 0 1.652488 0.218508 0.443878 6 6 0 2.287764 -0.913857 0.227615 7 1 0 -2.869144 -1.761743 -0.307094 8 1 0 -0.850460 -1.083065 0.838828 9 1 0 1.795863 0.740724 1.375330 10 1 0 2.170251 -1.462869 -0.688540 11 1 0 2.953653 -1.337167 0.955377 12 1 0 -3.003847 -0.115495 -1.081790 13 1 0 -0.687420 1.449863 1.031605 14 1 0 -1.347150 1.592682 -0.585133 15 1 0 0.670800 0.325903 -1.456953 16 1 0 1.049414 1.882324 -0.740467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316419 0.000000 3 C 2.501397 1.508432 0.000000 4 C 3.569584 2.530605 1.552801 0.000000 5 C 4.322829 3.091329 2.534025 1.509135 0.000000 6 C 4.798005 3.691499 3.566738 2.508449 1.316281 7 H 1.073478 2.091616 3.483351 4.443426 4.993046 8 H 2.073710 1.075015 2.198132 2.846063 2.848654 9 H 4.867225 3.562241 2.864071 2.197101 1.077436 10 H 4.691466 3.798762 3.862816 2.768115 2.092242 11 H 5.618871 4.487168 4.443291 3.488438 2.091599 12 H 1.074827 2.094100 2.759107 3.874461 4.911280 13 H 3.199233 2.137264 1.087248 2.161587 2.708659 14 H 2.622570 2.135272 1.084134 2.169364 3.456160 15 H 3.477629 2.719970 2.165623 1.083769 2.142056 16 H 4.415830 3.449576 2.159586 1.086654 2.129472 6 7 8 9 10 6 C 0.000000 7 H 5.253430 0.000000 8 H 3.201666 2.418434 0.000000 9 H 2.072885 5.554744 3.258384 0.000000 10 H 1.074506 5.062640 3.406141 3.042293 0.000000 11 H 1.073423 5.973195 3.814371 2.415464 1.825371 12 H 5.509362 1.824398 3.043359 5.459648 5.361096 13 H 3.883979 4.106878 2.545481 2.605325 4.428227 14 H 4.489532 3.694041 3.071480 3.801023 4.660385 15 H 2.643737 4.267510 3.093547 3.075657 2.457339 16 H 3.207696 5.368625 3.859692 2.517346 3.528354 11 12 13 14 15 11 H 0.000000 12 H 6.413605 0.000000 13 H 4.585931 3.504657 0.000000 14 H 5.427162 2.430881 1.751994 0.000000 15 H 3.714371 3.720028 3.049749 2.537108 0.000000 16 H 4.106961 4.531744 2.518701 2.418995 1.754750 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 -2.522499 -0.689558 -0.189361 2 6 0 -1.349959 -0.396930 0.332634 3 6 0 -0.701810 0.963614 0.267915 4 6 0 0.652754 0.913427 -0.489599 5 6 0 1.694160 0.138715 0.280326 6 6 0 2.266769 -0.972954 -0.130656 7 1 0 -2.939292 -1.676818 -0.126459 8 1 0 -0.780661 -1.159103 0.833284 9 1 0 1.961578 0.553601 1.238045 10 1 0 2.026063 -1.416549 -1.079258 11 1 0 3.001702 -1.483659 0.462042 12 1 0 -3.117590 0.046196 -0.699053 13 1 0 -0.523642 1.334685 1.274230 14 1 0 -1.365638 1.663772 -0.226512 15 1 0 0.497978 0.468689 -1.465718 16 1 0 1.003015 1.931299 -0.638158 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9544244 1.9434874 1.6698949 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 217.8248637513 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692647082 A.U. after 11 cycles Convg = 0.2626D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034703 0.000104258 0.000222839 2 6 -0.000664522 0.000151720 0.000186613 3 6 0.000027640 -0.000335142 0.000169746 4 6 0.000102100 0.000066830 -0.000049390 5 6 0.000250478 0.000298723 -0.000014194 6 6 0.000115182 -0.000149209 -0.000084774 7 1 0.000068575 -0.000035397 -0.000042873 8 1 0.000123597 -0.000052312 -0.000167189 9 1 -0.000030847 -0.000038910 -0.000110462 10 1 -0.000004556 0.000018016 0.000039672 11 1 -0.000001895 -0.000065772 0.000007072 12 1 0.000029347 -0.000025468 -0.000040054 13 1 -0.000161257 -0.000007973 -0.000151485 14 1 -0.000035041 -0.000021020 -0.000171306 15 1 0.000078642 0.000082788 0.000118258 16 1 0.000137261 0.000008869 0.000087526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664522 RMS 0.000153213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000817718 RMS 0.000177548 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -7.70D-05 DEPred=-7.77D-05 R= 9.91D-01 SS= 1.41D+00 RLast= 1.44D-01 DXNew= 1.4270D+00 4.3284D-01 Trust test= 9.91D-01 RLast= 1.44D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00285 0.00458 0.00628 0.01706 0.01786 Eigenvalues --- 0.03160 0.03198 0.03226 0.03270 0.04161 Eigenvalues --- 0.04806 0.05433 0.05617 0.09149 0.09549 Eigenvalues --- 0.12573 0.12713 0.15752 0.15966 0.16000 Eigenvalues --- 0.16001 0.16003 0.16093 0.19496 0.21814 Eigenvalues --- 0.22097 0.24535 0.31064 0.31428 0.33982 Eigenvalues --- 0.35355 0.35409 0.35786 0.35888 0.36534 Eigenvalues --- 0.36594 0.36628 0.36789 0.36800 0.37002 Eigenvalues --- 0.62875 0.63172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.42688494D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93136 0.12187 -0.05323 Iteration 1 RMS(Cart)= 0.00664872 RMS(Int)= 0.00002318 Iteration 2 RMS(Cart)= 0.00002945 RMS(Int)= 0.00000461 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000461 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48767 -0.00013 0.00007 -0.00032 -0.00025 2.48742 R2 2.02858 0.00000 0.00002 0.00000 0.00002 2.02860 R3 2.03113 -0.00001 -0.00002 0.00002 0.00000 2.03113 R4 2.85052 0.00008 0.00013 0.00005 0.00018 2.85070 R5 2.03148 -0.00001 -0.00003 0.00004 0.00002 2.03150 R6 2.93437 0.00059 0.00050 0.00078 0.00128 2.93565 R7 2.05460 -0.00015 -0.00007 -0.00015 -0.00022 2.05438 R8 2.04872 0.00011 0.00007 0.00023 0.00030 2.04902 R9 2.85185 0.00008 -0.00010 0.00031 0.00020 2.85206 R10 2.04803 -0.00015 -0.00010 -0.00017 -0.00027 2.04776 R11 2.05348 0.00003 0.00015 -0.00008 0.00007 2.05355 R12 2.48741 0.00023 0.00003 0.00035 0.00038 2.48779 R13 2.03606 -0.00012 0.00000 -0.00024 -0.00024 2.03582 R14 2.03052 -0.00004 0.00001 -0.00007 -0.00006 2.03046 R15 2.02847 0.00003 0.00001 0.00005 0.00007 2.02854 A1 2.12590 -0.00005 0.00009 -0.00055 -0.00046 2.12544 A2 2.12824 0.00003 -0.00005 0.00039 0.00034 2.12858 A3 2.02904 0.00002 -0.00004 0.00017 0.00013 2.02917 A4 2.17269 0.00011 0.00005 0.00128 0.00133 2.17402 A5 2.09296 -0.00004 -0.00014 -0.00012 -0.00026 2.09270 A6 2.01741 -0.00007 0.00008 -0.00121 -0.00113 2.01627 A7 1.94616 0.00082 0.00009 0.00221 0.00230 1.94846 A8 1.91616 -0.00027 -0.00065 -0.00065 -0.00132 1.91484 A9 1.91662 -0.00027 0.00024 -0.00023 0.00001 1.91663 A10 1.89611 -0.00015 -0.00020 0.00035 0.00014 1.89625 A11 1.90978 -0.00025 0.00069 -0.00149 -0.00080 1.90898 A12 1.87762 0.00010 -0.00016 -0.00028 -0.00043 1.87719 A13 1.94946 0.00061 0.00014 0.00133 0.00147 1.95093 A14 1.90505 -0.00012 -0.00013 0.00017 0.00002 1.90507 A15 1.89399 -0.00009 0.00071 -0.00040 0.00032 1.89431 A16 1.92559 -0.00022 -0.00080 -0.00050 -0.00131 1.92427 A17 1.90516 -0.00028 0.00024 -0.00065 -0.00041 1.90476 A18 1.88314 0.00008 -0.00012 0.00001 -0.00011 1.88303 A19 2.18273 -0.00005 0.00023 -0.00114 -0.00091 2.18182 A20 2.01207 0.00000 -0.00030 0.00063 0.00033 2.01240 A21 2.08837 0.00005 0.00007 0.00050 0.00057 2.08894 A22 2.12569 -0.00003 0.00000 -0.00029 -0.00029 2.12540 A23 2.12617 0.00006 0.00001 0.00042 0.00043 2.12660 A24 2.03132 -0.00003 -0.00001 -0.00013 -0.00014 2.03118 D1 3.13046 -0.00011 -0.00114 -0.00244 -0.00358 3.12688 D2 0.00662 -0.00003 -0.00025 0.00095 0.00070 0.00732 D3 -0.01489 0.00001 -0.00110 0.00106 -0.00004 -0.01493 D4 -3.13873 0.00008 -0.00022 0.00445 0.00424 -3.13449 D5 -2.07248 0.00000 0.00053 -0.01331 -0.01278 -2.08526 D6 2.10839 -0.00016 0.00120 -0.01476 -0.01357 2.09482 D7 0.04737 0.00003 0.00163 -0.01389 -0.01226 0.03512 D8 1.05205 -0.00007 -0.00033 -0.01657 -0.01689 1.03516 D9 -1.05027 -0.00023 0.00034 -0.01801 -0.01767 -1.06794 D10 -3.11128 -0.00003 0.00077 -0.01714 -0.01637 -3.12764 D11 -1.18671 -0.00003 -0.00114 0.00488 0.00374 -1.18298 D12 0.94735 0.00002 -0.00218 0.00524 0.00306 0.95041 D13 2.99544 0.00000 -0.00200 0.00512 0.00312 2.99856 D14 0.92733 0.00005 -0.00205 0.00570 0.00364 0.93098 D15 3.06140 0.00010 -0.00310 0.00606 0.00297 3.06436 D16 -1.17370 0.00008 -0.00291 0.00594 0.00303 -1.17067 D17 2.97265 -0.00005 -0.00197 0.00473 0.00276 2.97541 D18 -1.17647 0.00000 -0.00302 0.00510 0.00208 -1.17439 D19 0.87162 -0.00002 -0.00284 0.00498 0.00214 0.87376 D20 2.04418 0.00000 -0.00056 -0.00183 -0.00238 2.04180 D21 -1.09149 0.00001 -0.00025 -0.00045 -0.00070 -1.09218 D22 -0.07806 -0.00011 0.00012 -0.00260 -0.00249 -0.08055 D23 3.06945 -0.00010 0.00043 -0.00122 -0.00080 3.06865 D24 -2.14452 0.00008 0.00058 -0.00192 -0.00133 -2.14585 D25 1.00300 0.00010 0.00089 -0.00054 0.00036 1.00335 D26 0.00626 0.00000 0.00044 0.00066 0.00111 0.00737 D27 -3.13893 0.00004 0.00050 0.00151 0.00201 -3.13692 D28 -3.14149 -0.00002 0.00012 -0.00077 -0.00065 3.14104 D29 -0.00351 0.00003 0.00018 0.00008 0.00026 -0.00325 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.023477 0.001800 NO RMS Displacement 0.006646 0.001200 NO Predicted change in Energy=-7.733669D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.468772 -0.774684 -0.422804 2 6 0 -1.367427 -0.396040 0.190609 3 6 0 -0.737098 0.967612 0.053533 4 6 0 0.702626 0.877861 -0.523036 5 6 0 1.653839 0.219010 0.445945 6 6 0 2.288935 -0.913525 0.228817 7 1 0 -2.871541 -1.762514 -0.303020 8 1 0 -0.843568 -1.086701 0.826404 9 1 0 1.794692 0.739400 1.378654 10 1 0 2.172828 -1.460454 -0.688725 11 1 0 2.952467 -1.339466 0.957248 12 1 0 -3.015098 -0.113657 -1.070741 13 1 0 -0.692393 1.450400 1.026557 14 1 0 -1.345328 1.590380 -0.592924 15 1 0 0.678063 0.328457 -1.456738 16 1 0 1.052437 1.884220 -0.736975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316285 0.000000 3 C 2.502236 1.508526 0.000000 4 C 3.577529 2.533225 1.553478 0.000000 5 C 4.328750 3.093789 2.535937 1.509244 0.000000 6 C 4.804129 3.692998 3.567391 2.508131 1.316482 7 H 1.073489 2.091239 3.483757 4.449118 4.996644 8 H 2.073442 1.075024 2.197468 2.840987 2.843708 9 H 4.869787 3.563660 2.866704 2.197318 1.077307 10 H 4.699515 3.799948 3.861880 2.767067 2.092229 11 H 5.622575 4.487680 4.444345 3.488491 2.092059 12 H 1.074826 2.094174 2.760873 3.886459 4.920364 13 H 3.194866 2.136310 1.087133 2.162202 2.712607 14 H 2.623851 2.135480 1.084293 2.169489 3.457588 15 H 3.491205 2.724459 2.166130 1.083627 2.141103 16 H 4.423504 3.451918 2.160442 1.086690 2.129298 6 7 8 9 10 6 C 0.000000 7 H 5.256819 0.000000 8 H 3.193693 2.417643 0.000000 9 H 2.073297 5.555298 3.255771 0.000000 10 H 1.074474 5.068103 3.396168 3.042433 0.000000 11 H 1.073459 5.973803 3.806691 2.416549 1.825296 12 H 5.519185 1.824481 3.043274 5.464552 5.373488 13 H 3.887524 4.103569 2.549470 2.610572 4.429983 14 H 4.489172 3.695303 3.071322 3.804079 4.657702 15 H 2.641690 4.278190 3.087195 3.074928 2.454459 16 H 3.207656 5.374438 3.855563 2.517428 3.527668 11 12 13 14 15 11 H 0.000000 12 H 6.420840 0.000000 13 H 4.590551 3.498556 0.000000 14 H 5.427530 2.433143 1.751753 0.000000 15 H 3.712441 3.739505 3.050191 2.536284 0.000000 16 H 4.107635 4.543980 2.518468 2.419994 1.754597 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 -2.527549 -0.688063 -0.186136 2 6 0 -1.351029 -0.397698 0.327768 3 6 0 -0.702090 0.962685 0.265437 4 6 0 0.656343 0.915434 -0.486707 5 6 0 1.695781 0.137526 0.282869 6 6 0 2.267786 -0.973431 -0.131511 7 1 0 -2.941781 -1.676659 -0.127256 8 1 0 -0.776015 -1.163255 0.816602 9 1 0 1.960698 0.548068 1.243007 10 1 0 2.028454 -1.412426 -1.082563 11 1 0 3.000029 -1.488509 0.460796 12 1 0 -3.127155 0.049758 -0.687478 13 1 0 -0.528940 1.332863 1.272832 14 1 0 -1.364073 1.663296 -0.231164 15 1 0 0.505898 0.474353 -1.465002 16 1 0 1.007436 1.933801 -0.630087 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9635027 1.9398827 1.6664145 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 217.7579300381 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692656000 A.U. after 9 cycles Convg = 0.6306D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030304 0.000066902 -0.000034424 2 6 0.000078233 -0.000032637 -0.000182348 3 6 -0.000007150 -0.000092981 0.000178192 4 6 -0.000023823 -0.000090299 0.000012095 5 6 0.000046375 -0.000005238 -0.000001492 6 6 0.000011120 0.000027499 0.000038330 7 1 -0.000041439 0.000030815 0.000062803 8 1 -0.000018771 -0.000018205 0.000029040 9 1 0.000031309 -0.000018108 -0.000043553 10 1 -0.000000673 0.000001444 0.000014890 11 1 0.000028177 0.000018423 -0.000019215 12 1 -0.000013884 0.000005575 0.000031071 13 1 -0.000026923 0.000098560 -0.000062878 14 1 -0.000003320 -0.000071363 -0.000092287 15 1 -0.000007130 0.000072528 -0.000025431 16 1 -0.000021798 0.000007085 0.000095205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182348 RMS 0.000057497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000314737 RMS 0.000077655 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -8.92D-06 DEPred=-7.73D-06 R= 1.15D+00 SS= 1.41D+00 RLast= 3.89D-02 DXNew= 1.4270D+00 1.1677D-01 Trust test= 1.15D+00 RLast= 3.89D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00229 0.00343 0.00627 0.01706 0.02047 Eigenvalues --- 0.03177 0.03198 0.03254 0.03524 0.04156 Eigenvalues --- 0.05249 0.05429 0.05601 0.09174 0.09867 Eigenvalues --- 0.12658 0.12963 0.15892 0.15959 0.16000 Eigenvalues --- 0.16002 0.16004 0.16117 0.20558 0.22033 Eigenvalues --- 0.22074 0.23292 0.30874 0.31513 0.32694 Eigenvalues --- 0.35333 0.35388 0.35719 0.35928 0.36455 Eigenvalues --- 0.36579 0.36623 0.36674 0.36793 0.36821 Eigenvalues --- 0.63134 0.63285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.23198744D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41515 -0.33548 -0.13551 0.05584 Iteration 1 RMS(Cart)= 0.00978018 RMS(Int)= 0.00004118 Iteration 2 RMS(Cart)= 0.00006651 RMS(Int)= 0.00000461 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000461 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48742 0.00001 -0.00018 0.00012 -0.00006 2.48736 R2 2.02860 -0.00001 -0.00002 0.00003 0.00001 2.02861 R3 2.03113 -0.00001 0.00002 -0.00005 -0.00003 2.03110 R4 2.85070 -0.00005 -0.00007 -0.00006 -0.00013 2.85057 R5 2.03150 0.00002 0.00004 0.00004 0.00008 2.03158 R6 2.93565 0.00003 -0.00002 0.00002 0.00000 2.93565 R7 2.05438 -0.00001 0.00000 -0.00007 -0.00007 2.05432 R8 2.04902 0.00002 0.00004 0.00024 0.00028 2.04930 R9 2.85206 0.00006 0.00020 -0.00002 0.00018 2.85224 R10 2.04776 -0.00001 0.00000 -0.00016 -0.00016 2.04760 R11 2.05355 -0.00002 -0.00014 0.00020 0.00007 2.05361 R12 2.48779 -0.00003 0.00013 0.00003 0.00016 2.48795 R13 2.03582 -0.00004 -0.00009 -0.00011 -0.00020 2.03562 R14 2.03046 -0.00001 -0.00003 0.00000 -0.00004 2.03043 R15 2.02854 0.00000 0.00001 0.00001 0.00002 2.02857 A1 2.12544 0.00000 -0.00030 0.00004 -0.00026 2.12517 A2 2.12858 0.00000 0.00020 0.00001 0.00021 2.12879 A3 2.02917 0.00000 0.00010 -0.00005 0.00005 2.02921 A4 2.17402 -0.00013 0.00056 -0.00031 0.00024 2.17427 A5 2.09270 0.00005 0.00005 0.00001 0.00006 2.09276 A6 2.01627 0.00009 -0.00062 0.00039 -0.00023 2.01604 A7 1.94846 0.00031 0.00079 0.00109 0.00188 1.95034 A8 1.91484 -0.00001 0.00012 -0.00007 0.00006 1.91490 A9 1.91663 -0.00016 -0.00019 -0.00037 -0.00057 1.91606 A10 1.89625 -0.00011 0.00027 -0.00040 -0.00011 1.89613 A11 1.90898 -0.00009 -0.00103 0.00004 -0.00099 1.90799 A12 1.87719 0.00004 -0.00001 -0.00034 -0.00035 1.87684 A13 1.95093 0.00029 0.00039 0.00106 0.00146 1.95238 A14 1.90507 -0.00006 0.00015 0.00014 0.00031 1.90538 A15 1.89431 -0.00013 -0.00060 -0.00050 -0.00110 1.89320 A16 1.92427 -0.00004 0.00029 -0.00044 -0.00014 1.92413 A17 1.90476 -0.00011 -0.00036 -0.00022 -0.00059 1.90417 A18 1.88303 0.00005 0.00008 -0.00008 0.00000 1.88303 A19 2.18182 0.00007 -0.00066 0.00047 -0.00019 2.18163 A20 2.01240 -0.00002 0.00048 -0.00043 0.00006 2.01245 A21 2.08894 -0.00006 0.00017 -0.00003 0.00014 2.08909 A22 2.12540 0.00000 -0.00012 -0.00003 -0.00015 2.12525 A23 2.12660 0.00000 0.00017 0.00006 0.00023 2.12683 A24 2.03118 0.00000 -0.00005 -0.00003 -0.00008 2.03110 D1 3.12688 0.00011 -0.00022 0.00477 0.00456 3.13144 D2 0.00732 0.00002 0.00059 -0.00026 0.00033 0.00765 D3 -0.01493 0.00002 0.00121 0.00079 0.00200 -0.01294 D4 -3.13449 -0.00007 0.00201 -0.00424 -0.00223 -3.13672 D5 -2.08526 -0.00006 -0.00629 -0.01354 -0.01983 -2.10509 D6 2.09482 -0.00012 -0.00727 -0.01369 -0.02095 2.07386 D7 0.03512 -0.00008 -0.00720 -0.01302 -0.02022 0.01489 D8 1.03516 0.00003 -0.00705 -0.00872 -0.01577 1.01939 D9 -1.06794 -0.00004 -0.00803 -0.00887 -0.01689 -1.08483 D10 -3.12764 0.00001 -0.00796 -0.00819 -0.01616 3.13938 D11 -1.18298 -0.00010 0.00264 -0.00174 0.00090 -1.18208 D12 0.95041 0.00000 0.00340 -0.00150 0.00190 0.95232 D13 2.99856 -0.00005 0.00325 -0.00180 0.00145 3.00001 D14 0.93098 0.00001 0.00350 -0.00141 0.00209 0.93306 D15 3.06436 0.00011 0.00426 -0.00117 0.00310 3.06746 D16 -1.17067 0.00006 0.00411 -0.00146 0.00264 -1.16803 D17 2.97541 -0.00005 0.00307 -0.00202 0.00105 2.97646 D18 -1.17439 0.00005 0.00384 -0.00178 0.00205 -1.17233 D19 0.87376 0.00000 0.00368 -0.00208 0.00160 0.87537 D20 2.04180 0.00007 -0.00052 0.00119 0.00066 2.04246 D21 -1.09218 0.00003 -0.00011 -0.00061 -0.00072 -1.09290 D22 -0.08055 -0.00002 -0.00123 0.00060 -0.00063 -0.08118 D23 3.06865 -0.00006 -0.00082 -0.00120 -0.00201 3.06664 D24 -2.14585 0.00001 -0.00127 0.00109 -0.00019 -2.14604 D25 1.00335 -0.00003 -0.00086 -0.00071 -0.00157 1.00178 D26 0.00737 -0.00003 0.00005 -0.00043 -0.00038 0.00700 D27 -3.13692 -0.00005 0.00035 -0.00178 -0.00143 -3.13835 D28 3.14104 0.00002 -0.00038 0.00145 0.00106 -3.14108 D29 -0.00325 -0.00001 -0.00008 0.00009 0.00001 -0.00324 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.032373 0.001800 NO RMS Displacement 0.009767 0.001200 NO Predicted change in Energy=-3.859047D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.477595 -0.772000 -0.418161 2 6 0 -1.367391 -0.399620 0.182924 3 6 0 -0.736746 0.964015 0.047919 4 6 0 0.705673 0.877163 -0.522329 5 6 0 1.655318 0.218996 0.448804 6 6 0 2.294030 -0.911586 0.231602 7 1 0 -2.882138 -1.758942 -0.297005 8 1 0 -0.837892 -1.094665 0.809273 9 1 0 1.792663 0.738671 1.382312 10 1 0 2.182008 -1.457077 -0.687280 11 1 0 2.957248 -1.336796 0.960764 12 1 0 -3.030976 -0.105987 -1.054882 13 1 0 -0.697276 1.447747 1.020660 14 1 0 -1.342598 1.585880 -0.601883 15 1 0 0.686326 0.329680 -1.457184 16 1 0 1.054008 1.884817 -0.732731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316253 0.000000 3 C 2.502305 1.508456 0.000000 4 C 3.586611 2.534788 1.553479 0.000000 5 C 4.337589 3.096797 2.537269 1.509341 0.000000 6 C 4.817684 3.697362 3.568925 2.508169 1.316566 7 H 1.073494 2.091064 3.483701 4.457825 5.005695 8 H 2.073483 1.075067 2.197283 2.836170 2.841081 9 H 4.874313 3.566536 2.868675 2.197359 1.077201 10 H 4.717377 3.804432 3.862813 2.766848 2.092202 11 H 5.635419 4.492865 4.446641 3.488663 2.092275 12 H 1.074810 2.094254 2.761261 3.900351 4.932346 13 H 3.188576 2.136263 1.087097 2.162093 2.715060 14 H 2.623274 2.135122 1.084441 2.168875 3.458296 15 H 3.507658 2.727561 2.166299 1.083543 2.141025 16 H 4.430558 3.452572 2.159651 1.086726 2.128981 6 7 8 9 10 6 C 0.000000 7 H 5.271637 0.000000 8 H 3.190010 2.417448 0.000000 9 H 2.073367 5.559851 3.257194 0.000000 10 H 1.074455 5.088125 3.389810 3.042386 0.000000 11 H 1.073471 5.988207 3.805873 2.416925 1.825244 12 H 5.537122 1.824497 3.043382 5.469995 5.397756 13 H 3.890627 4.097892 2.555057 2.614073 4.432306 14 H 4.489665 3.694722 3.071060 3.805870 4.657222 15 H 2.641487 4.294450 3.080394 3.074735 2.454041 16 H 3.207408 5.381457 3.851542 2.516480 3.527421 11 12 13 14 15 11 H 0.000000 12 H 6.437122 0.000000 13 H 4.594869 3.488283 0.000000 14 H 5.428865 2.432744 1.751618 0.000000 15 H 3.712237 3.764304 3.050269 2.534977 0.000000 16 H 4.107194 4.555675 2.516428 2.418719 1.754557 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 -2.535914 -0.684349 -0.182036 2 6 0 -1.352143 -0.400906 0.318831 3 6 0 -0.702392 0.959300 0.263100 4 6 0 0.659478 0.916471 -0.483073 5 6 0 1.697547 0.136196 0.286143 6 6 0 2.272945 -0.971554 -0.132368 7 1 0 -2.951903 -1.672312 -0.124834 8 1 0 -0.772879 -1.171590 0.794508 9 1 0 1.959209 0.542655 1.248788 10 1 0 2.037391 -1.405731 -1.086547 11 1 0 3.004933 -1.488147 0.458958 12 1 0 -3.140953 0.059064 -0.668329 13 1 0 -0.534293 1.327050 1.272200 14 1 0 -1.362342 1.661182 -0.234736 15 1 0 0.513968 0.480726 -1.464408 16 1 0 1.009744 1.936158 -0.619188 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9959614 1.9325163 1.6609018 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 217.6780999625 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692660643 A.U. after 9 cycles Convg = 0.8963D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110592 0.000059461 0.000058921 2 6 0.000134023 0.000001533 0.000015950 3 6 0.000013484 0.000021023 -0.000052010 4 6 -0.000030144 -0.000042202 0.000053148 5 6 -0.000009366 -0.000069692 -0.000075575 6 6 0.000008378 0.000128892 0.000032987 7 1 -0.000000245 0.000004829 -0.000026618 8 1 -0.000006912 -0.000032285 -0.000007646 9 1 0.000008986 -0.000018450 0.000041745 10 1 -0.000020974 -0.000027639 0.000008932 11 1 -0.000010723 0.000025206 -0.000001002 12 1 0.000033156 -0.000012308 -0.000036529 13 1 -0.000002468 0.000044277 0.000025588 14 1 0.000009997 -0.000079521 0.000016009 15 1 -0.000021025 0.000031086 -0.000087421 16 1 0.000004425 -0.000034209 0.000033519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134023 RMS 0.000046560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000143688 RMS 0.000040704 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -4.64D-06 DEPred=-3.86D-06 R= 1.20D+00 SS= 1.41D+00 RLast= 4.61D-02 DXNew= 1.4270D+00 1.3821D-01 Trust test= 1.20D+00 RLast= 4.61D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00206 0.00324 0.00628 0.01705 0.02045 Eigenvalues --- 0.03186 0.03199 0.03248 0.03736 0.04157 Eigenvalues --- 0.04878 0.05436 0.05500 0.09198 0.09784 Eigenvalues --- 0.12777 0.12983 0.15929 0.15971 0.16000 Eigenvalues --- 0.16002 0.16015 0.16151 0.21104 0.21687 Eigenvalues --- 0.22069 0.22788 0.30788 0.31486 0.32933 Eigenvalues --- 0.35343 0.35394 0.35696 0.36187 0.36498 Eigenvalues --- 0.36616 0.36629 0.36756 0.36793 0.37127 Eigenvalues --- 0.63168 0.63855 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.73935285D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06038 0.01790 -0.06365 -0.04452 0.02989 Iteration 1 RMS(Cart)= 0.00224169 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48736 0.00005 -0.00004 0.00013 0.00008 2.48744 R2 2.02861 -0.00001 -0.00001 0.00000 -0.00002 2.02859 R3 2.03110 0.00000 0.00001 -0.00002 -0.00001 2.03108 R4 2.85057 -0.00004 -0.00004 -0.00008 -0.00013 2.85044 R5 2.03158 0.00001 0.00001 0.00003 0.00004 2.03162 R6 2.93565 -0.00007 -0.00010 -0.00020 -0.00030 2.93535 R7 2.05432 0.00004 -0.00002 0.00012 0.00009 2.05441 R8 2.04930 -0.00006 0.00002 -0.00012 -0.00010 2.04920 R9 2.85224 -0.00003 0.00005 -0.00016 -0.00011 2.85213 R10 2.04760 0.00006 -0.00001 0.00013 0.00012 2.04772 R11 2.05361 -0.00004 -0.00004 -0.00001 -0.00005 2.05356 R12 2.48795 -0.00013 0.00002 -0.00018 -0.00016 2.48779 R13 2.03562 0.00003 -0.00003 0.00009 0.00006 2.03567 R14 2.03043 0.00001 -0.00002 0.00004 0.00002 2.03045 R15 2.02857 -0.00002 0.00000 -0.00004 -0.00004 2.02853 A1 2.12517 0.00003 -0.00006 0.00021 0.00016 2.12533 A2 2.12879 -0.00002 0.00003 -0.00014 -0.00011 2.12868 A3 2.02921 -0.00001 0.00003 -0.00007 -0.00004 2.02917 A4 2.17427 -0.00014 -0.00010 -0.00054 -0.00064 2.17363 A5 2.09276 0.00004 0.00005 0.00008 0.00013 2.09288 A6 2.01604 0.00010 0.00005 0.00046 0.00052 2.01655 A7 1.95034 0.00006 0.00046 0.00005 0.00051 1.95085 A8 1.91490 0.00001 0.00034 -0.00016 0.00018 1.91508 A9 1.91606 -0.00006 -0.00033 -0.00024 -0.00057 1.91550 A10 1.89613 -0.00002 0.00008 -0.00007 0.00002 1.89616 A11 1.90799 0.00000 -0.00059 0.00044 -0.00014 1.90785 A12 1.87684 0.00001 0.00001 -0.00002 -0.00001 1.87683 A13 1.95238 -0.00002 0.00034 -0.00024 0.00011 1.95249 A14 1.90538 0.00000 0.00008 0.00021 0.00030 1.90568 A15 1.89320 0.00000 -0.00049 0.00009 -0.00040 1.89281 A16 1.92413 0.00006 0.00035 0.00035 0.00070 1.92483 A17 1.90417 -0.00003 -0.00038 -0.00021 -0.00059 1.90357 A18 1.88303 -0.00001 0.00006 -0.00020 -0.00015 1.88288 A19 2.18163 0.00008 -0.00009 0.00045 0.00036 2.18199 A20 2.01245 -0.00001 0.00011 -0.00015 -0.00004 2.01241 A21 2.08909 -0.00007 -0.00002 -0.00030 -0.00032 2.08877 A22 2.12525 0.00003 -0.00001 0.00015 0.00015 2.12540 A23 2.12683 -0.00003 0.00003 -0.00021 -0.00018 2.12665 A24 2.03110 0.00001 -0.00002 0.00005 0.00004 2.03114 D1 3.13144 -0.00001 0.00039 -0.00058 -0.00019 3.13125 D2 0.00765 -0.00002 0.00013 -0.00085 -0.00072 0.00693 D3 -0.01294 0.00005 0.00051 0.00119 0.00170 -0.01124 D4 -3.13672 0.00004 0.00025 0.00092 0.00117 -3.13555 D5 -2.10509 -0.00001 -0.00117 -0.00275 -0.00392 -2.10901 D6 2.07386 -0.00002 -0.00182 -0.00259 -0.00440 2.06946 D7 0.01489 -0.00001 -0.00183 -0.00232 -0.00416 0.01074 D8 1.01939 0.00000 -0.00091 -0.00250 -0.00341 1.01598 D9 -1.08483 -0.00001 -0.00156 -0.00234 -0.00389 -1.08873 D10 3.13938 0.00000 -0.00158 -0.00207 -0.00365 3.13573 D11 -1.18208 -0.00005 0.00132 -0.00102 0.00030 -1.18177 D12 0.95232 0.00001 0.00206 -0.00059 0.00147 0.95379 D13 3.00001 -0.00001 0.00190 -0.00066 0.00124 3.00125 D14 0.93306 -0.00002 0.00210 -0.00124 0.00087 0.93393 D15 3.06746 0.00004 0.00284 -0.00081 0.00203 3.06949 D16 -1.16803 0.00002 0.00268 -0.00088 0.00180 -1.16623 D17 2.97646 -0.00002 0.00184 -0.00105 0.00078 2.97724 D18 -1.17233 0.00004 0.00257 -0.00062 0.00195 -1.17038 D19 0.87537 0.00003 0.00242 -0.00070 0.00172 0.87709 D20 2.04246 0.00003 0.00053 0.00101 0.00153 2.04399 D21 -1.09290 0.00002 0.00029 0.00095 0.00123 -1.09167 D22 -0.08118 0.00000 -0.00007 0.00066 0.00058 -0.08060 D23 3.06664 -0.00001 -0.00032 0.00060 0.00028 3.06693 D24 -2.14604 0.00000 -0.00012 0.00083 0.00071 -2.14533 D25 1.00178 -0.00001 -0.00036 0.00077 0.00041 1.00219 D26 0.00700 -0.00003 -0.00036 -0.00067 -0.00103 0.00597 D27 -3.13835 -0.00001 -0.00033 0.00002 -0.00031 -3.13866 D28 -3.14108 -0.00003 -0.00011 -0.00061 -0.00072 3.14139 D29 -0.00324 0.00000 -0.00008 0.00008 0.00001 -0.00324 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.006181 0.001800 NO RMS Displacement 0.002242 0.001200 NO Predicted change in Energy=-5.422590D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.479738 -0.770818 -0.416583 2 6 0 -1.367481 -0.400435 0.182033 3 6 0 -0.736627 0.963010 0.046825 4 6 0 0.706024 0.876544 -0.522457 5 6 0 1.655300 0.218606 0.449102 6 6 0 2.295873 -0.910830 0.231946 7 1 0 -2.884936 -1.757564 -0.296083 8 1 0 -0.837086 -1.096731 0.806264 9 1 0 1.791055 0.737685 1.383209 10 1 0 2.185278 -1.456374 -0.687090 11 1 0 2.958844 -1.335357 0.961699 12 1 0 -3.033325 -0.103680 -1.051933 13 1 0 -0.698020 1.447521 1.019269 14 1 0 -1.342272 1.584103 -0.603817 15 1 0 0.687553 0.330128 -1.458029 16 1 0 1.054218 1.884489 -0.731553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316298 0.000000 3 C 2.501868 1.508390 0.000000 4 C 3.588048 2.535035 1.553319 0.000000 5 C 4.338998 3.097054 2.537179 1.509282 0.000000 6 C 4.821478 3.699075 3.569539 2.508276 1.316479 7 H 1.073486 2.091187 3.483438 4.459234 5.007423 8 H 2.073615 1.075087 2.197584 2.835578 2.840715 9 H 4.873860 3.565739 2.868078 2.197302 1.077231 10 H 4.722874 3.806899 3.863882 2.767274 2.092216 11 H 5.638842 4.494335 4.447021 3.488613 2.092076 12 H 1.074803 2.094223 2.760420 3.901783 4.933576 13 H 3.187039 2.136371 1.087146 2.162006 2.715407 14 H 2.621934 2.134616 1.084388 2.168589 3.458129 15 H 3.511185 2.728862 2.166429 1.083608 2.141523 16 H 4.431558 3.452556 2.159195 1.086698 2.128476 6 7 8 9 10 6 C 0.000000 7 H 5.276036 0.000000 8 H 3.190585 2.417759 0.000000 9 H 2.073126 5.559783 3.256543 0.000000 10 H 1.074465 5.094181 3.390300 3.042276 0.000000 11 H 1.073449 5.992499 3.806598 2.416382 1.825255 12 H 5.540774 1.824461 3.043437 5.469228 5.403398 13 H 3.891670 4.096989 2.556937 2.613774 4.433698 14 H 4.489910 3.693406 3.070898 3.805580 4.657795 15 H 2.642477 4.297820 3.080174 3.075134 2.455427 16 H 3.206843 5.382483 3.850920 2.516009 3.527413 11 12 13 14 15 11 H 0.000000 12 H 6.440328 0.000000 13 H 4.595691 3.485649 0.000000 14 H 5.428967 2.430859 1.751606 0.000000 15 H 3.713177 3.768028 3.050472 2.534229 0.000000 16 H 4.106350 4.556695 2.515284 2.418618 1.754494 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 -2.537713 -0.683352 -0.181196 2 6 0 -1.352374 -0.401984 0.317244 3 6 0 -0.702597 0.958184 0.262709 4 6 0 0.659763 0.916514 -0.482301 5 6 0 1.697481 0.135794 0.286823 6 6 0 2.274970 -0.970374 -0.132719 7 1 0 -2.954316 -1.671138 -0.125578 8 1 0 -0.772497 -1.174075 0.789930 9 1 0 1.957404 0.540705 1.250625 10 1 0 2.041031 -1.403703 -1.087693 11 1 0 3.006761 -1.486844 0.458919 12 1 0 -3.142765 0.061426 -0.665363 13 1 0 -0.535586 1.325789 1.272096 14 1 0 -1.362460 1.659802 -0.235498 15 1 0 0.515291 0.482840 -1.464778 16 1 0 1.009954 1.936514 -0.616019 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0058352 1.9306530 1.6597741 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 217.6670224396 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692661169 A.U. after 9 cycles Convg = 0.2183D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017951 -0.000024304 -0.000037686 2 6 0.000027859 -0.000024746 0.000004672 3 6 0.000005799 0.000031311 -0.000026616 4 6 -0.000004840 0.000021860 0.000046646 5 6 -0.000025949 -0.000022300 -0.000039168 6 6 -0.000006866 -0.000003248 0.000012592 7 1 -0.000016520 0.000009951 0.000013807 8 1 -0.000014033 0.000000853 0.000002854 9 1 -0.000001362 0.000004841 0.000011895 10 1 0.000008328 -0.000000627 -0.000002390 11 1 0.000006354 0.000006759 -0.000000973 12 1 -0.000008182 0.000007964 0.000012947 13 1 0.000003706 0.000012381 0.000008995 14 1 -0.000001368 -0.000014060 0.000016389 15 1 0.000000493 -0.000003135 -0.000009709 16 1 0.000008631 -0.000003499 -0.000014255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046646 RMS 0.000016814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000031426 RMS 0.000010525 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -5.26D-07 DEPred=-5.42D-07 R= 9.70D-01 Trust test= 9.70D-01 RLast= 1.12D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00310 0.00614 0.01705 0.02037 Eigenvalues --- 0.03184 0.03200 0.03234 0.04112 0.04435 Eigenvalues --- 0.04965 0.05432 0.05489 0.09214 0.09848 Eigenvalues --- 0.12661 0.12891 0.15708 0.15969 0.15999 Eigenvalues --- 0.16003 0.16006 0.16141 0.19803 0.21955 Eigenvalues --- 0.22231 0.23002 0.30916 0.31668 0.32957 Eigenvalues --- 0.35365 0.35412 0.35676 0.36100 0.36519 Eigenvalues --- 0.36613 0.36627 0.36764 0.36792 0.37016 Eigenvalues --- 0.63215 0.63662 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.12513422D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96169 0.08666 -0.09886 0.04423 0.00628 Iteration 1 RMS(Cart)= 0.00054554 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48744 0.00001 0.00001 0.00001 0.00002 2.48746 R2 2.02859 0.00000 0.00000 0.00000 -0.00001 2.02859 R3 2.03108 0.00000 0.00000 0.00001 0.00000 2.03109 R4 2.85044 0.00002 0.00000 0.00008 0.00007 2.85052 R5 2.03162 -0.00001 0.00000 -0.00001 -0.00002 2.03161 R6 2.93535 -0.00002 -0.00003 -0.00001 -0.00005 2.93530 R7 2.05441 0.00001 -0.00001 0.00004 0.00004 2.05444 R8 2.04920 -0.00002 0.00001 -0.00006 -0.00005 2.04914 R9 2.85213 -0.00002 -0.00001 -0.00006 -0.00007 2.85206 R10 2.04772 0.00001 -0.00001 0.00004 0.00003 2.04775 R11 2.05356 0.00000 0.00001 -0.00001 0.00000 2.05357 R12 2.48779 0.00000 -0.00001 0.00000 -0.00001 2.48778 R13 2.03567 0.00001 0.00000 0.00004 0.00004 2.03571 R14 2.03045 0.00000 0.00000 0.00001 0.00000 2.03045 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A1 2.12533 0.00001 0.00002 0.00006 0.00008 2.12541 A2 2.12868 -0.00001 -0.00001 -0.00004 -0.00006 2.12862 A3 2.02917 0.00000 0.00000 -0.00001 -0.00002 2.02915 A4 2.17363 -0.00002 -0.00008 -0.00004 -0.00012 2.17351 A5 2.09288 0.00000 0.00001 -0.00002 -0.00001 2.09287 A6 2.01655 0.00002 0.00008 0.00006 0.00014 2.01669 A7 1.95085 -0.00001 0.00001 0.00001 0.00002 1.95087 A8 1.91508 0.00001 0.00008 -0.00004 0.00004 1.91511 A9 1.91550 0.00000 -0.00005 -0.00005 -0.00010 1.91540 A10 1.89616 0.00000 -0.00002 0.00000 -0.00003 1.89613 A11 1.90785 0.00002 -0.00002 0.00011 0.00009 1.90794 A12 1.87683 0.00000 0.00000 -0.00003 -0.00003 1.87680 A13 1.95249 -0.00002 0.00005 -0.00009 -0.00004 1.95245 A14 1.90568 0.00001 0.00000 0.00002 0.00002 1.90571 A15 1.89281 0.00001 -0.00007 0.00018 0.00011 1.89291 A16 1.92483 0.00000 0.00003 -0.00004 0.00000 1.92483 A17 1.90357 0.00001 -0.00003 0.00003 0.00000 1.90357 A18 1.88288 -0.00001 0.00001 -0.00009 -0.00008 1.88280 A19 2.18199 0.00003 0.00006 0.00011 0.00016 2.18215 A20 2.01241 -0.00002 -0.00004 -0.00004 -0.00008 2.01234 A21 2.08877 -0.00001 -0.00002 -0.00006 -0.00008 2.08868 A22 2.12540 0.00001 0.00001 0.00006 0.00006 2.12546 A23 2.12665 -0.00001 -0.00001 -0.00005 -0.00006 2.12659 A24 2.03114 0.00000 0.00000 -0.00001 -0.00001 2.03113 D1 3.13125 0.00002 0.00035 0.00022 0.00056 3.13181 D2 0.00693 0.00002 -0.00002 0.00029 0.00028 0.00721 D3 -0.01124 -0.00001 -0.00002 -0.00010 -0.00013 -0.01137 D4 -3.13555 -0.00002 -0.00039 -0.00002 -0.00041 -3.13597 D5 -2.10901 -0.00001 0.00019 -0.00031 -0.00012 -2.10914 D6 2.06946 0.00000 0.00015 -0.00028 -0.00013 2.06933 D7 0.01074 0.00000 0.00013 -0.00019 -0.00006 0.01068 D8 1.01598 0.00000 0.00053 -0.00039 0.00015 1.01613 D9 -1.08873 0.00001 0.00050 -0.00036 0.00014 -1.08859 D10 3.13573 0.00001 0.00048 -0.00027 0.00021 3.13594 D11 -1.18177 0.00000 -0.00007 0.00063 0.00056 -1.18122 D12 0.95379 0.00000 0.00001 0.00054 0.00054 0.95433 D13 3.00125 0.00000 -0.00002 0.00053 0.00052 3.00177 D14 0.93393 0.00000 0.00002 0.00058 0.00060 0.93453 D15 3.06949 0.00000 0.00010 0.00049 0.00059 3.07008 D16 -1.16623 0.00000 0.00008 0.00048 0.00056 -1.16567 D17 2.97724 0.00001 0.00000 0.00061 0.00060 2.97785 D18 -1.17038 0.00000 0.00008 0.00051 0.00059 -1.16979 D19 0.87709 0.00000 0.00005 0.00051 0.00056 0.87765 D20 2.04399 0.00000 0.00019 0.00057 0.00076 2.04476 D21 -1.09167 0.00000 0.00002 0.00061 0.00062 -1.09105 D22 -0.08060 0.00001 0.00013 0.00063 0.00077 -0.07983 D23 3.06693 0.00000 -0.00004 0.00067 0.00063 3.06755 D24 -2.14533 0.00001 0.00012 0.00075 0.00087 -2.14446 D25 1.00219 0.00001 -0.00005 0.00079 0.00073 1.00292 D26 0.00597 0.00000 -0.00008 0.00009 0.00001 0.00598 D27 -3.13866 -0.00001 -0.00019 -0.00008 -0.00027 -3.13893 D28 3.14139 0.00001 0.00010 0.00006 0.00016 3.14155 D29 -0.00324 -0.00001 -0.00001 -0.00011 -0.00012 -0.00336 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002135 0.001800 NO RMS Displacement 0.000546 0.001200 YES Predicted change in Energy=-4.521807D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.479739 -0.770832 -0.416489 2 6 0 -1.367486 -0.400407 0.182135 3 6 0 -0.736657 0.963060 0.046609 4 6 0 0.706056 0.876526 -0.522440 5 6 0 1.655004 0.218238 0.449148 6 6 0 2.296160 -0.910813 0.231736 7 1 0 -2.885338 -1.757347 -0.295484 8 1 0 -0.837326 -1.096547 0.806726 9 1 0 1.790134 0.736843 1.383631 10 1 0 2.186408 -1.455910 -0.687668 11 1 0 2.959020 -1.335325 0.961598 12 1 0 -3.033265 -0.103691 -1.051892 13 1 0 -0.698193 1.447905 1.018913 14 1 0 -1.342325 1.583859 -0.604246 15 1 0 0.687692 0.330311 -1.458150 16 1 0 1.054514 1.884427 -0.731322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316310 0.000000 3 C 2.501835 1.508429 0.000000 4 C 3.588078 2.535067 1.553295 0.000000 5 C 4.338627 3.096686 2.537093 1.509248 0.000000 6 C 4.821722 3.699362 3.569825 2.508344 1.316474 7 H 1.073483 2.091239 3.483458 4.459474 5.007207 8 H 2.073612 1.075079 2.197703 2.835795 2.840463 9 H 4.872918 3.564757 2.867660 2.197235 1.077251 10 H 4.723960 3.807993 3.864568 2.767490 2.092251 11 H 5.638960 4.494473 4.447225 3.488625 2.092038 12 H 1.074805 2.094202 2.760267 3.901752 4.933217 13 H 3.187017 2.136447 1.087165 2.161980 2.715557 14 H 2.621742 2.134559 1.084360 2.168612 3.458113 15 H 3.511437 2.729147 2.166435 1.083624 2.141504 16 H 4.431756 3.452674 2.159256 1.086701 2.128446 6 7 8 9 10 6 C 0.000000 7 H 5.276600 0.000000 8 H 3.191214 2.417825 0.000000 9 H 2.073088 5.558817 3.255408 0.000000 10 H 1.074467 5.095810 3.391950 3.042282 0.000000 11 H 1.073449 5.992902 3.806999 2.416255 1.825253 12 H 5.540931 1.824449 3.043415 5.468404 5.404271 13 H 3.892216 4.096936 2.557072 2.613503 4.434578 14 H 4.490081 3.693221 3.070903 3.805442 4.658231 15 H 2.642588 4.298448 3.080790 3.075120 2.455683 16 H 3.206638 5.382835 3.851086 2.516170 3.527172 11 12 13 14 15 11 H 0.000000 12 H 6.440384 0.000000 13 H 4.596179 3.485433 0.000000 14 H 5.429095 2.430533 1.751580 0.000000 15 H 3.713281 3.768146 3.050497 2.534069 0.000000 16 H 4.106084 4.556898 2.515125 2.418952 1.754456 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 -2.537636 -0.683505 -0.181368 2 6 0 -1.352358 -0.402072 0.317215 3 6 0 -0.702735 0.958208 0.262586 4 6 0 0.659774 0.916630 -0.482106 5 6 0 1.697154 0.135544 0.287035 6 6 0 2.275315 -0.970128 -0.132873 7 1 0 -2.954504 -1.671152 -0.125329 8 1 0 -0.772651 -1.174062 0.790253 9 1 0 1.956381 0.539853 1.251298 10 1 0 2.042288 -1.402884 -1.088331 11 1 0 3.006999 -1.486614 0.458883 12 1 0 -3.142649 0.061296 -0.665553 13 1 0 -0.535980 1.326053 1.271948 14 1 0 -1.362666 1.659572 -0.235828 15 1 0 0.515506 0.483278 -1.464773 16 1 0 1.010188 1.936598 -0.615499 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0059295 1.9305788 1.6597506 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 217.6662940902 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692661216 A.U. after 7 cycles Convg = 0.9560D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001009 0.000001602 0.000005081 2 6 0.000000703 -0.000009732 0.000001361 3 6 0.000014143 0.000010445 -0.000009144 4 6 -0.000009601 0.000001210 0.000010462 5 6 -0.000002852 -0.000004337 -0.000004289 6 6 0.000006732 0.000003721 -0.000003440 7 1 0.000001310 -0.000000330 -0.000001816 8 1 -0.000000992 0.000002172 -0.000001774 9 1 -0.000003167 -0.000000334 0.000004181 10 1 -0.000001103 -0.000000987 0.000001199 11 1 -0.000000557 -0.000000912 0.000001560 12 1 -0.000000241 -0.000000332 -0.000002359 13 1 0.000000005 -0.000002008 0.000002369 14 1 -0.000001920 0.000002411 0.000001101 15 1 -0.000002241 -0.000003908 0.000000233 16 1 0.000000791 0.000001317 -0.000004726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014143 RMS 0.000004469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000012804 RMS 0.000002517 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -4.70D-08 DEPred=-4.52D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.67D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00340 0.00496 0.01705 0.02039 Eigenvalues --- 0.03187 0.03200 0.03246 0.04132 0.04960 Eigenvalues --- 0.05078 0.05427 0.05535 0.09222 0.09805 Eigenvalues --- 0.12614 0.12902 0.15748 0.15951 0.15998 Eigenvalues --- 0.16006 0.16019 0.16147 0.19526 0.21845 Eigenvalues --- 0.22189 0.22921 0.30776 0.31510 0.32980 Eigenvalues --- 0.35314 0.35391 0.35784 0.36048 0.36404 Eigenvalues --- 0.36616 0.36624 0.36718 0.36792 0.36928 Eigenvalues --- 0.63225 0.63744 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.40832951D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.05955 -0.04033 -0.02910 0.00509 0.00480 Iteration 1 RMS(Cart)= 0.00026294 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48746 0.00000 0.00000 0.00000 0.00000 2.48747 R2 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R3 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R4 2.85052 0.00001 0.00000 0.00003 0.00003 2.85055 R5 2.03161 0.00000 0.00000 -0.00001 -0.00001 2.03159 R6 2.93530 -0.00001 -0.00001 -0.00004 -0.00005 2.93525 R7 2.05444 0.00000 0.00001 0.00000 0.00001 2.05445 R8 2.04914 0.00000 -0.00001 0.00001 0.00000 2.04914 R9 2.85206 0.00000 -0.00001 0.00000 -0.00001 2.85206 R10 2.04775 0.00000 0.00001 0.00000 0.00001 2.04776 R11 2.05357 0.00000 0.00000 0.00001 0.00001 2.05357 R12 2.48778 0.00000 -0.00001 0.00001 0.00000 2.48778 R13 2.03571 0.00000 0.00001 0.00001 0.00001 2.03572 R14 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A1 2.12541 0.00000 0.00001 -0.00001 0.00001 2.12541 A2 2.12862 0.00000 -0.00001 0.00001 0.00000 2.12862 A3 2.02915 0.00000 0.00000 0.00000 -0.00001 2.02915 A4 2.17351 0.00000 -0.00003 0.00001 -0.00002 2.17349 A5 2.09287 0.00000 0.00000 0.00000 0.00000 2.09288 A6 2.01669 0.00000 0.00003 -0.00001 0.00001 2.01670 A7 1.95087 -0.00001 -0.00002 -0.00001 -0.00003 1.95084 A8 1.91511 0.00000 0.00001 -0.00002 -0.00001 1.91511 A9 1.91540 0.00000 -0.00001 0.00001 -0.00001 1.91540 A10 1.89613 0.00000 0.00000 0.00000 0.00000 1.89613 A11 1.90794 0.00000 0.00002 0.00003 0.00005 1.90798 A12 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A13 1.95245 0.00000 -0.00002 0.00001 -0.00001 1.95243 A14 1.90571 0.00000 0.00000 -0.00001 -0.00001 1.90570 A15 1.89291 0.00000 0.00001 0.00001 0.00002 1.89293 A16 1.92483 0.00000 0.00002 -0.00002 0.00000 1.92483 A17 1.90357 0.00000 0.00000 0.00001 0.00001 1.90358 A18 1.88280 0.00000 -0.00001 0.00000 -0.00001 1.88279 A19 2.18215 0.00000 0.00002 0.00002 0.00005 2.18220 A20 2.01234 0.00000 -0.00001 -0.00002 -0.00003 2.01231 A21 2.08868 0.00000 -0.00002 0.00000 -0.00002 2.08866 A22 2.12546 0.00000 0.00001 0.00000 0.00001 2.12548 A23 2.12659 0.00000 -0.00001 0.00000 -0.00001 2.12658 A24 2.03113 0.00000 0.00000 0.00000 0.00000 2.03113 D1 3.13181 0.00000 0.00000 -0.00001 -0.00001 3.13180 D2 0.00721 0.00000 0.00000 -0.00002 -0.00002 0.00719 D3 -0.01137 0.00000 0.00001 0.00002 0.00002 -0.01134 D4 -3.13597 0.00000 0.00000 0.00001 0.00001 -3.13595 D5 -2.10914 0.00000 0.00017 -0.00017 0.00000 -2.10914 D6 2.06933 0.00000 0.00018 -0.00015 0.00003 2.06936 D7 0.01068 0.00000 0.00018 -0.00014 0.00003 0.01071 D8 1.01613 0.00000 0.00018 -0.00017 0.00001 1.01614 D9 -1.08859 0.00000 0.00019 -0.00015 0.00004 -1.08855 D10 3.13594 0.00000 0.00018 -0.00014 0.00004 3.13598 D11 -1.18122 0.00000 0.00001 -0.00016 -0.00015 -1.18136 D12 0.95433 0.00000 0.00003 -0.00018 -0.00016 0.95418 D13 3.00177 0.00000 0.00003 -0.00019 -0.00016 3.00160 D14 0.93453 0.00000 0.00001 -0.00019 -0.00018 0.93436 D15 3.07008 0.00000 0.00003 -0.00021 -0.00019 3.06990 D16 -1.16567 0.00000 0.00003 -0.00022 -0.00019 -1.16586 D17 2.97785 0.00000 0.00003 -0.00018 -0.00015 2.97770 D18 -1.16979 0.00000 0.00004 -0.00020 -0.00016 -1.16995 D19 0.87765 0.00000 0.00004 -0.00021 -0.00017 0.87748 D20 2.04476 0.00000 0.00008 0.00042 0.00050 2.04526 D21 -1.09105 0.00000 0.00007 0.00041 0.00048 -1.09057 D22 -0.07983 0.00000 0.00008 0.00044 0.00051 -0.07932 D23 3.06755 0.00000 0.00007 0.00043 0.00049 3.06805 D24 -2.14446 0.00000 0.00007 0.00044 0.00052 -2.14394 D25 1.00292 0.00000 0.00007 0.00043 0.00050 1.00342 D26 0.00598 0.00000 -0.00002 -0.00003 -0.00005 0.00592 D27 -3.13893 0.00000 -0.00002 0.00003 0.00001 -3.13892 D28 3.14155 0.00000 -0.00001 -0.00002 -0.00003 3.14151 D29 -0.00336 0.00000 -0.00001 0.00004 0.00003 -0.00333 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001187 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-5.385743D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3163 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0748 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5084 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0751 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5533 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0872 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0844 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5092 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0836 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0867 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3165 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0773 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0745 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.7768 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.9612 -DE/DX = 0.0 ! ! A3 A(7,1,12) 116.262 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.533 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9127 -DE/DX = 0.0 ! ! A6 A(3,2,8) 115.5478 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7766 -DE/DX = 0.0 ! ! A8 A(2,3,13) 109.728 -DE/DX = 0.0 ! ! A9 A(2,3,14) 109.7444 -DE/DX = 0.0 ! ! A10 A(4,3,13) 108.6404 -DE/DX = 0.0 ! ! A11 A(4,3,14) 109.3167 -DE/DX = 0.0 ! ! A12 A(13,3,14) 107.5325 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.867 -DE/DX = 0.0 ! ! A14 A(3,4,15) 109.1889 -DE/DX = 0.0 ! ! A15 A(3,4,16) 108.456 -DE/DX = 0.0 ! ! A16 A(5,4,15) 110.2845 -DE/DX = 0.0 ! ! A17 A(5,4,16) 109.0667 -DE/DX = 0.0 ! ! A18 A(15,4,16) 107.8766 -DE/DX = 0.0 ! ! A19 A(4,5,6) 125.0281 -DE/DX = 0.0 ! ! A20 A(4,5,9) 115.2983 -DE/DX = 0.0 ! ! A21 A(6,5,9) 119.6727 -DE/DX = 0.0 ! ! A22 A(5,6,10) 121.78 -DE/DX = 0.0 ! ! A23 A(5,6,11) 121.8446 -DE/DX = 0.0 ! ! A24 A(10,6,11) 116.3751 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.4396 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 0.4133 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -0.6513 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) -179.6776 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -120.8447 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) 118.5638 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 0.6117 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 58.2198 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -62.3716 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) 179.6762 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -67.6787 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 54.6792 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) 171.9887 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 53.5449 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) 175.9027 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) -66.7877 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 170.6181 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) -67.0241 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 50.2855 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 117.156 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -62.5123 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -4.5739 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 175.7579 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) -122.8685 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 57.4632 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 0.3425 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -179.8473 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) 179.9973 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -0.1925 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.479739 -0.770832 -0.416489 2 6 0 -1.367486 -0.400407 0.182135 3 6 0 -0.736657 0.963060 0.046609 4 6 0 0.706056 0.876526 -0.522440 5 6 0 1.655004 0.218238 0.449148 6 6 0 2.296160 -0.910813 0.231736 7 1 0 -2.885338 -1.757347 -0.295484 8 1 0 -0.837326 -1.096547 0.806726 9 1 0 1.790134 0.736843 1.383631 10 1 0 2.186408 -1.455910 -0.687668 11 1 0 2.959020 -1.335325 0.961598 12 1 0 -3.033265 -0.103691 -1.051892 13 1 0 -0.698193 1.447905 1.018913 14 1 0 -1.342325 1.583859 -0.604246 15 1 0 0.687692 0.330311 -1.458150 16 1 0 1.054514 1.884427 -0.731322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316310 0.000000 3 C 2.501835 1.508429 0.000000 4 C 3.588078 2.535067 1.553295 0.000000 5 C 4.338627 3.096686 2.537093 1.509248 0.000000 6 C 4.821722 3.699362 3.569825 2.508344 1.316474 7 H 1.073483 2.091239 3.483458 4.459474 5.007207 8 H 2.073612 1.075079 2.197703 2.835795 2.840463 9 H 4.872918 3.564757 2.867660 2.197235 1.077251 10 H 4.723960 3.807993 3.864568 2.767490 2.092251 11 H 5.638960 4.494473 4.447225 3.488625 2.092038 12 H 1.074805 2.094202 2.760267 3.901752 4.933217 13 H 3.187017 2.136447 1.087165 2.161980 2.715557 14 H 2.621742 2.134559 1.084360 2.168612 3.458113 15 H 3.511437 2.729147 2.166435 1.083624 2.141504 16 H 4.431756 3.452674 2.159256 1.086701 2.128446 6 7 8 9 10 6 C 0.000000 7 H 5.276600 0.000000 8 H 3.191214 2.417825 0.000000 9 H 2.073088 5.558817 3.255408 0.000000 10 H 1.074467 5.095810 3.391950 3.042282 0.000000 11 H 1.073449 5.992902 3.806999 2.416255 1.825253 12 H 5.540931 1.824449 3.043415 5.468404 5.404271 13 H 3.892216 4.096936 2.557072 2.613503 4.434578 14 H 4.490081 3.693221 3.070903 3.805442 4.658231 15 H 2.642588 4.298448 3.080790 3.075120 2.455683 16 H 3.206638 5.382835 3.851086 2.516170 3.527172 11 12 13 14 15 11 H 0.000000 12 H 6.440384 0.000000 13 H 4.596179 3.485433 0.000000 14 H 5.429095 2.430533 1.751580 0.000000 15 H 3.713281 3.768146 3.050497 2.534069 0.000000 16 H 4.106084 4.556898 2.515125 2.418952 1.754456 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 -2.537636 -0.683505 -0.181368 2 6 0 -1.352358 -0.402072 0.317215 3 6 0 -0.702735 0.958208 0.262586 4 6 0 0.659774 0.916630 -0.482106 5 6 0 1.697154 0.135544 0.287035 6 6 0 2.275315 -0.970128 -0.132873 7 1 0 -2.954504 -1.671152 -0.125329 8 1 0 -0.772651 -1.174062 0.790253 9 1 0 1.956381 0.539853 1.251298 10 1 0 2.042288 -1.402884 -1.088331 11 1 0 3.006999 -1.486614 0.458883 12 1 0 -3.142649 0.061296 -0.665553 13 1 0 -0.535980 1.326053 1.271948 14 1 0 -1.362666 1.659572 -0.235828 15 1 0 0.515506 0.483278 -1.464773 16 1 0 1.010188 1.936598 -0.615499 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0059295 1.9305788 1.6597506 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09975 -1.04993 -0.97707 -0.86555 Alpha occ. eigenvalues -- -0.76629 -0.74784 -0.65285 -0.63721 -0.60048 Alpha occ. eigenvalues -- -0.59744 -0.54804 -0.52247 -0.50763 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18421 0.19629 0.29151 0.30100 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33292 0.35809 0.36381 0.37590 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43551 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60599 0.86677 0.87427 0.94276 Alpha virt. eigenvalues -- 0.95009 0.96971 1.01303 1.02701 1.04079 Alpha virt. eigenvalues -- 1.08681 1.10364 1.11572 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17226 1.19478 1.29576 1.31551 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38376 1.40007 1.40320 1.43621 Alpha virt. eigenvalues -- 1.44692 1.53725 1.59671 1.63880 1.66025 Alpha virt. eigenvalues -- 1.73922 1.77063 2.01317 2.08159 2.33005 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195742 0.544561 -0.080366 0.000541 0.000198 0.000054 2 C 0.544561 5.290716 0.265660 -0.090446 -0.000174 0.000110 3 C -0.080366 0.265660 5.462599 0.248865 -0.091475 0.000612 4 C 0.000541 -0.090446 0.248865 5.455908 0.270174 -0.078912 5 C 0.000198 -0.000174 -0.091475 0.270174 5.288905 0.541959 6 C 0.000054 0.000110 0.000612 -0.078912 0.541959 5.195669 7 H 0.396778 -0.051773 0.002671 -0.000070 0.000001 0.000000 8 H -0.038969 0.394983 -0.039530 -0.001727 0.004260 0.001677 9 H 0.000000 0.000154 0.000041 -0.040625 0.397761 -0.041058 10 H 0.000004 0.000067 0.000001 -0.001786 -0.054379 0.399408 11 H 0.000000 0.000002 -0.000071 0.002579 -0.051576 0.395993 12 H 0.399797 -0.054820 -0.001840 0.000012 -0.000001 0.000000 13 H 0.000664 -0.048369 0.383745 -0.048714 -0.001452 0.000181 14 H 0.001973 -0.050613 0.393960 -0.037512 0.003525 -0.000048 15 H 0.000863 -0.000313 -0.041341 0.388733 -0.048850 0.001848 16 H -0.000026 0.004085 -0.044837 0.386852 -0.048690 0.001064 7 8 9 10 11 12 1 C 0.396778 -0.038969 0.000000 0.000004 0.000000 0.399797 2 C -0.051773 0.394983 0.000154 0.000067 0.000002 -0.054820 3 C 0.002671 -0.039530 0.000041 0.000001 -0.000071 -0.001840 4 C -0.000070 -0.001727 -0.040625 -0.001786 0.002579 0.000012 5 C 0.000001 0.004260 0.397761 -0.054379 -0.051576 -0.000001 6 C 0.000000 0.001677 -0.041058 0.399408 0.395993 0.000000 7 H 0.467844 -0.001941 0.000000 0.000000 0.000000 -0.021972 8 H -0.001941 0.441870 0.000078 0.000050 0.000035 0.002189 9 H 0.000000 0.000078 0.460395 0.002299 -0.002096 0.000000 10 H 0.000000 0.000050 0.002299 0.464950 -0.021369 0.000000 11 H 0.000000 0.000035 -0.002096 -0.021369 0.466343 0.000000 12 H -0.021972 0.002189 0.000000 0.000000 0.000000 0.472547 13 H -0.000066 -0.000048 0.001975 0.000006 0.000000 0.000083 14 H 0.000058 0.002173 -0.000037 0.000000 0.000001 0.002396 15 H -0.000011 0.000339 0.002209 0.002247 0.000054 0.000046 16 H 0.000001 0.000020 -0.000658 0.000055 -0.000063 -0.000001 13 14 15 16 1 C 0.000664 0.001973 0.000863 -0.000026 2 C -0.048369 -0.050613 -0.000313 0.004085 3 C 0.383745 0.393960 -0.041341 -0.044837 4 C -0.048714 -0.037512 0.388733 0.386852 5 C -0.001452 0.003525 -0.048850 -0.048690 6 C 0.000181 -0.000048 0.001848 0.001064 7 H -0.000066 0.000058 -0.000011 0.000001 8 H -0.000048 0.002173 0.000339 0.000020 9 H 0.001975 -0.000037 0.002209 -0.000658 10 H 0.000006 0.000000 0.002247 0.000055 11 H 0.000000 0.000001 0.000054 -0.000063 12 H 0.000083 0.002396 0.000046 -0.000001 13 H 0.514255 -0.023284 0.003157 -0.000458 14 H -0.023284 0.491685 -0.000745 -0.002191 15 H 0.003157 -0.000745 0.489411 -0.021921 16 H -0.000458 -0.002191 -0.021921 0.503835 Mulliken atomic charges: 1 1 C -0.421816 2 C -0.203829 3 C -0.458695 4 C -0.453873 5 C -0.210186 6 C -0.418557 7 H 0.208480 8 H 0.234540 9 H 0.219563 10 H 0.208448 11 H 0.210167 12 H 0.201564 13 H 0.218325 14 H 0.218661 15 H 0.224274 16 H 0.222933 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011772 2 C 0.030711 3 C -0.021709 4 C -0.006666 5 C 0.009377 6 C 0.000059 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 771.9693 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2969 Z= 0.0518 Tot= 0.3407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0494 YY= -37.4362 ZZ= -39.2199 XY= -0.8889 XZ= 2.1024 YZ= 0.1636 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1475 YY= 1.4656 ZZ= -0.3181 XY= -0.8889 XZ= 2.1024 YZ= 0.1636 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7511 YYY= -0.4756 ZZZ= 0.0846 XYY= -0.1273 XXY= -4.9210 XXZ= -1.0474 XZZ= 4.0033 YZZ= 0.8158 YYZ= -0.1323 XYZ= 1.8096 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.6939 YYYY= -212.9502 ZZZZ= -89.9993 XXXY= -11.2018 XXXZ= 30.2988 YYYX= 2.8020 YYYZ= -1.4198 ZZZX= 2.5809 ZZZY= 2.9694 XXYY= -148.5116 XXZZ= -145.8525 YYZZ= -50.9684 XXYZ= -1.3012 YYXZ= -0.0194 ZZXY= -3.3502 N-N= 2.176662940902D+02 E-N=-9.735493981609D+02 KE= 2.312810141555D+02 1|1|UNPC-CHWS-269|FOpt|RHF|3-21G|C6H10|LL4010|07-Dec-2012|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-2.4797385638,-0.7 708316862,-0.4164894615|C,-1.3674862654,-0.4004069441,0.1821353093|C,- 0.7366566433,0.9630604997,0.0466087654|C,0.7060564398,0.8765263031,-0. 5224399927|C,1.6550041874,0.2182380064,0.449147745|C,2.2961602827,-0.9 108125592,0.2317357195|H,-2.8853380224,-1.7573471534,-0.2954836055|H,- 0.8373259484,-1.0965474716,0.8067259784|H,1.7901338224,0.7368427779,1. 3836308314|H,2.1864079494,-1.4559103502,-0.6876679069|H,2.9590200438,- 1.3353253639,0.9615980537|H,-3.0332650244,-0.1036908421,-1.0518921774| H,-0.6981929571,1.4479047694,1.0189128575|H,-1.3423250684,1.5838592658 ,-0.6042458779|H,0.6876916666,0.3303110661,-1.4581501344|H,1.054514231 2,1.8844272224,-0.7313219341||Version=EM64W-G09RevC.01|State=1-A|HF=-2 31.6926612|RMSD=9.560e-009|RMSF=4.469e-006|Dipole=0.0578139,0.1201398, 0.0138592|Quadrupole=-1.1970075,1.0706706,0.1263369,-0.532617,1.515498 7,-0.0473299|PG=C01 [X(C6H10)]||@ IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 12:49:21 2012.