Entering Link 1 = C:\G09W\l1.exe PID= 1912. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 14-Dec-2009 ****************************************** %chk=H:\3rd year\Comp labs\Module 3\Cope\Chair & boat\part F (i).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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.48192 0.0157 0.28565 H -1.93721 -0.09611 1.25445 C -1.52499 1.17939 -0.32714 H -2.01271 2.03198 0.10593 H -1.06747 1.33062 -1.28597 C -0.744 -1.18719 -0.24642 H -0.753 -1.18584 -1.33038 H -1.22411 -2.10097 0.08786 C 1.48203 0.01137 -0.28563 H 1.93734 -0.10201 -1.25426 C 1.52821 1.1751 0.32707 H 2.01843 2.02617 -0.10605 H 1.0715 1.32776 1.28554 C 0.74058 -1.18932 0.2465 H 0.74958 -1.18796 1.33047 H 1.21804 -2.1045 -0.08774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0763 estimate D2E/DX2 ! ! R2 R(1,3) 1.3159 estimate D2E/DX2 ! ! R3 R(1,6) 1.5082 estimate D2E/DX2 ! ! R4 R(3,4) 1.0735 estimate D2E/DX2 ! ! R5 R(3,5) 1.0731 estimate D2E/DX2 ! ! R6 R(6,7) 1.084 estimate D2E/DX2 ! ! R7 R(6,8) 1.085 estimate D2E/DX2 ! ! R8 R(6,14) 1.5643 estimate D2E/DX2 ! ! R9 R(9,10) 1.0763 estimate D2E/DX2 ! ! R10 R(9,11) 1.316 estimate D2E/DX2 ! ! R11 R(9,14) 1.5082 estimate D2E/DX2 ! ! R12 R(11,12) 1.0734 estimate D2E/DX2 ! ! R13 R(11,13) 1.0726 estimate D2E/DX2 ! ! R14 R(14,15) 1.084 estimate D2E/DX2 ! ! R15 R(14,16) 1.085 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8158 estimate D2E/DX2 ! ! A2 A(2,1,6) 116.2117 estimate D2E/DX2 ! ! A3 A(3,1,6) 123.8523 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.9632 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.7878 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.2475 estimate D2E/DX2 ! ! A7 A(1,6,7) 110.3485 estimate D2E/DX2 ! ! A8 A(1,6,8) 110.2741 estimate D2E/DX2 ! ! A9 A(1,6,14) 110.749 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7853 estimate D2E/DX2 ! ! A11 A(7,6,14) 108.8434 estimate D2E/DX2 ! ! A12 A(8,6,14) 108.7671 estimate D2E/DX2 ! ! A13 A(10,9,11) 119.8231 estimate D2E/DX2 ! ! A14 A(10,9,14) 116.2091 estimate D2E/DX2 ! ! A15 A(11,9,14) 123.8482 estimate D2E/DX2 ! ! A16 A(9,11,12) 121.9578 estimate D2E/DX2 ! ! A17 A(9,11,13) 121.7991 estimate D2E/DX2 ! ! A18 A(12,11,13) 116.2418 estimate D2E/DX2 ! ! A19 A(6,14,9) 110.751 estimate D2E/DX2 ! ! A20 A(6,14,15) 108.8435 estimate D2E/DX2 ! ! A21 A(6,14,16) 108.7662 estimate D2E/DX2 ! ! A22 A(9,14,15) 110.3494 estimate D2E/DX2 ! ! A23 A(9,14,16) 110.2724 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.7849 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.587 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 178.9602 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -176.4464 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 3.1009 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 152.0616 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 33.0951 estimate D2E/DX2 ! ! D7 D(2,1,6,14) -87.3494 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -31.9425 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -150.909 estimate D2E/DX2 ! ! D10 D(3,1,6,14) 88.6465 estimate D2E/DX2 ! ! D11 D(1,6,14,9) -63.1126 estimate D2E/DX2 ! ! D12 D(1,6,14,15) 58.3694 estimate D2E/DX2 ! ! D13 D(1,6,14,16) 175.5513 estimate D2E/DX2 ! ! D14 D(7,6,14,9) 58.3669 estimate D2E/DX2 ! ! D15 D(7,6,14,15) 179.849 estimate D2E/DX2 ! ! D16 D(7,6,14,16) -62.9691 estimate D2E/DX2 ! ! D17 D(8,6,14,9) 175.5498 estimate D2E/DX2 ! ! D18 D(8,6,14,15) -62.9681 estimate D2E/DX2 ! ! D19 D(8,6,14,16) 54.2138 estimate D2E/DX2 ! ! D20 D(10,9,11,12) -0.5774 estimate D2E/DX2 ! ! D21 D(10,9,11,13) 178.9958 estimate D2E/DX2 ! ! D22 D(14,9,11,12) -176.4471 estimate D2E/DX2 ! ! D23 D(14,9,11,13) 3.1261 estimate D2E/DX2 ! ! D24 D(10,9,14,6) -87.3737 estimate D2E/DX2 ! ! D25 D(10,9,14,15) 152.0353 estimate D2E/DX2 ! ! D26 D(10,9,14,16) 33.0698 estimate D2E/DX2 ! ! D27 D(11,9,14,6) 88.6327 estimate D2E/DX2 ! ! D28 D(11,9,14,15) -31.9583 estimate D2E/DX2 ! ! D29 D(11,9,14,16) -150.9238 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 -1.481925 0.015696 0.285650 2 1 0 -1.937211 -0.096114 1.254451 3 6 0 -1.524987 1.179391 -0.327141 4 1 0 -2.012707 2.031977 0.105929 5 1 0 -1.067467 1.330623 -1.285969 6 6 0 -0.743997 -1.187187 -0.246424 7 1 0 -0.752996 -1.185838 -1.330385 8 1 0 -1.224112 -2.100974 0.087857 9 6 0 1.482027 0.011372 -0.285634 10 1 0 1.937336 -0.102009 -1.254257 11 6 0 1.528210 1.175104 0.327072 12 1 0 2.018430 2.026170 -0.106046 13 1 0 1.071496 1.327761 1.285543 14 6 0 0.740579 -1.189317 0.246501 15 1 0 0.749583 -1.187961 1.330474 16 1 0 1.218040 -2.104503 -0.087742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076272 0.000000 3 C 1.315885 2.073228 0.000000 4 H 2.092706 2.419416 1.073463 0.000000 5 H 2.090645 3.040685 1.073101 1.822843 0.000000 6 C 1.508167 2.206088 2.493422 3.478045 2.743111 7 H 2.141633 3.044871 2.682681 3.742219 2.536423 8 H 2.141468 2.426709 3.320173 4.207552 3.699702 9 C 3.018508 3.751614 3.226162 4.055777 3.039904 10 H 3.751867 4.615817 3.806469 4.691145 3.329006 11 C 3.225966 3.805939 3.122503 3.649826 3.060005 12 H 4.055603 4.690644 3.649893 4.036710 3.376206 13 H 3.039944 3.328770 3.060145 3.376347 3.344824 14 C 2.528461 3.062943 3.327557 4.239939 3.459421 15 H 2.742275 2.901168 3.677732 4.415627 4.060876 16 H 3.453183 3.973754 4.285495 5.252209 4.296438 6 7 8 9 10 6 C 0.000000 7 H 1.083999 0.000000 8 H 1.085017 1.752380 0.000000 9 C 2.528491 2.742288 3.453214 0.000000 10 H 3.063150 2.901442 3.973900 1.076286 0.000000 11 C 3.327498 3.677650 4.285463 1.315984 2.073403 12 H 4.239855 4.415519 5.252142 2.092699 2.419527 13 H 3.459466 4.060792 4.296568 2.090457 3.040477 14 C 1.564272 2.171946 2.171704 1.508167 2.206069 15 H 2.171955 3.055800 2.504628 2.141653 3.044812 16 H 2.171690 2.504613 2.448459 2.141443 2.426546 11 12 13 14 15 11 C 0.000000 12 H 1.073415 0.000000 13 H 1.072641 1.822355 0.000000 14 C 2.493459 3.478009 2.743136 0.000000 15 H 2.682751 3.742219 2.536633 1.084010 0.000000 16 H 3.320256 4.207543 3.699706 1.085013 1.752380 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.471502 -0.014157 -0.335313 2 1 0 -1.893793 0.098351 -1.318865 3 6 0 -1.536865 -1.177802 0.275597 4 1 0 -2.011010 -2.029653 -0.173688 5 1 0 -1.112065 -1.329735 1.249254 6 6 0 -0.750101 1.187619 0.221358 7 1 0 -0.795541 1.186257 1.304404 8 1 0 -1.217353 2.102125 -0.128808 9 6 0 1.471570 -0.014238 0.335299 10 1 0 1.894222 0.098444 1.318690 11 6 0 1.536604 -1.178022 -0.275594 12 1 0 2.010725 -2.029824 0.173698 13 1 0 1.112148 -1.329980 -1.248889 14 6 0 0.750210 1.187561 -0.221375 15 1 0 0.795651 1.186218 -1.304432 16 1 0 1.217517 2.102030 0.128800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7388568 3.1554276 2.1497716 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3169597751 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.686037389 A.U. after 11 cycles Convg = 0.4004D-08 -V/T = 2.0016 ********************************************************************** 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 -- -11.16666 -11.16655 -11.16407 -11.16393 -11.15250 Alpha occ. eigenvalues -- -11.15217 -1.09883 -1.04090 -0.97377 -0.86503 Alpha occ. eigenvalues -- -0.75546 -0.74781 -0.65513 -0.63530 -0.60028 Alpha occ. eigenvalues -- -0.57620 -0.55547 -0.51647 -0.51205 -0.46627 Alpha occ. eigenvalues -- -0.46371 -0.36160 -0.34606 Alpha virt. eigenvalues -- 0.18742 0.19287 0.29162 0.29341 0.31189 Alpha virt. eigenvalues -- 0.33074 0.33146 0.36095 0.36482 0.37667 Alpha virt. eigenvalues -- 0.38550 0.38887 0.44560 0.50500 0.52770 Alpha virt. eigenvalues -- 0.58877 0.60087 0.86372 0.87239 0.92810 Alpha virt. eigenvalues -- 0.92942 0.96568 1.02680 1.04751 1.04760 Alpha virt. eigenvalues -- 1.07397 1.08928 1.11897 1.13367 1.18308 Alpha virt. eigenvalues -- 1.20056 1.22715 1.29796 1.31403 1.34685 Alpha virt. eigenvalues -- 1.34969 1.37396 1.39548 1.40824 1.45150 Alpha virt. eigenvalues -- 1.45411 1.54362 1.56383 1.62222 1.68645 Alpha virt. eigenvalues -- 1.75821 1.81319 1.97710 2.14279 2.35372 Alpha virt. eigenvalues -- 2.52724 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.299473 0.402137 0.538357 -0.050964 -0.053569 0.280756 2 H 0.402137 0.460042 -0.042322 -0.002190 0.002289 -0.038407 3 C 0.538357 -0.042322 5.193502 0.395588 0.399791 -0.087648 4 H -0.050964 -0.002190 0.395588 0.471450 -0.021893 0.002578 5 H -0.053569 0.002289 0.399791 -0.021893 0.463780 -0.002181 6 C 0.280756 -0.038407 -0.087648 0.002578 -0.002181 5.449530 7 H -0.047842 0.002096 0.000488 0.000024 0.001849 0.391668 8 H -0.043431 -0.001928 0.002625 -0.000054 0.000038 0.387676 9 C -0.009273 0.000079 -0.003260 0.000050 0.000937 -0.093569 10 H 0.000079 0.000003 -0.000021 0.000000 0.000075 0.001069 11 C -0.003262 -0.000021 -0.004529 0.000298 0.000730 -0.000371 12 H 0.000050 0.000000 0.000298 -0.000004 0.000034 -0.000058 13 H 0.000937 0.000075 0.000731 0.000034 0.000050 -0.000037 14 C -0.093577 0.001069 -0.000371 -0.000058 -0.000037 0.242301 15 H -0.001612 0.000766 0.000322 0.000000 0.000023 -0.042358 16 H 0.003863 -0.000042 -0.000046 0.000001 0.000000 -0.041016 7 8 9 10 11 12 1 C -0.047842 -0.043431 -0.009273 0.000079 -0.003262 0.000050 2 H 0.002096 -0.001928 0.000079 0.000003 -0.000021 0.000000 3 C 0.000488 0.002625 -0.003260 -0.000021 -0.004529 0.000298 4 H 0.000024 -0.000054 0.000050 0.000000 0.000298 -0.000004 5 H 0.001849 0.000038 0.000937 0.000075 0.000730 0.000034 6 C 0.391668 0.387676 -0.093569 0.001069 -0.000371 -0.000058 7 H 0.496885 -0.023637 -0.001610 0.000765 0.000322 0.000000 8 H -0.023637 0.502012 0.003863 -0.000042 -0.000046 0.000001 9 C -0.001610 0.003863 5.299407 0.402140 0.538431 -0.050953 10 H 0.000765 -0.000042 0.402140 0.460027 -0.042298 -0.002190 11 C 0.000322 -0.000046 0.538431 -0.042298 5.193427 0.395576 12 H 0.000000 0.000001 -0.050953 -0.002190 0.395576 0.471480 13 H 0.000023 0.000000 -0.053549 0.002288 0.399816 -0.021911 14 C -0.042355 -0.041015 0.280735 -0.038418 -0.087658 0.002579 15 H 0.002870 -0.001162 -0.047837 0.002096 0.000485 0.000024 16 H -0.001163 -0.001274 -0.043432 -0.001928 0.002625 -0.000054 13 14 15 16 1 C 0.000937 -0.093577 -0.001612 0.003863 2 H 0.000075 0.001069 0.000766 -0.000042 3 C 0.000731 -0.000371 0.000322 -0.000046 4 H 0.000034 -0.000058 0.000000 0.000001 5 H 0.000050 -0.000037 0.000023 0.000000 6 C -0.000037 0.242301 -0.042358 -0.041016 7 H 0.000023 -0.042355 0.002870 -0.001163 8 H 0.000000 -0.041015 -0.001162 -0.001274 9 C -0.053549 0.280735 -0.047837 -0.043432 10 H 0.002288 -0.038418 0.002096 -0.001928 11 C 0.399816 -0.087658 0.000485 0.002625 12 H -0.021911 0.002579 0.000024 -0.000054 13 H 0.463676 -0.002178 0.001848 0.000038 14 C -0.002178 5.449583 0.391666 0.387675 15 H 0.001848 0.391666 0.496896 -0.023636 16 H 0.000038 0.387675 -0.023636 0.502019 Mulliken atomic charges: 1 1 C -0.222121 2 H 0.216353 3 C -0.393504 4 H 0.205139 5 H 0.208082 6 C -0.449933 7 H 0.219615 8 H 0.216374 9 C -0.222157 10 H 0.216354 11 C -0.393525 12 H 0.205129 13 H 0.208159 14 C -0.449943 15 H 0.219608 16 H 0.216370 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005769 3 C 0.019717 6 C -0.013943 9 C -0.005803 11 C 0.019763 14 C -0.013965 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 632.9755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.2130 Z= -0.0004 Tot= 0.2130 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3749 YY= -36.7846 ZZ= -37.2744 XY= 0.0005 XZ= 2.2528 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5636 YY= 2.0267 ZZ= 1.5369 XY= 0.0005 XZ= 2.2528 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0045 YYY= -2.3075 ZZZ= -0.0018 XYY= 0.0001 XXY= -1.6103 XXZ= -0.0005 XZZ= 0.0014 YZZ= -0.2522 YYZ= -0.0016 XYZ= 0.1335 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -502.6562 YYYY= -304.7264 ZZZZ= -89.3303 XXXY= 0.0047 XXXZ= 18.0995 YYYX= -0.0022 YYYZ= 0.0045 ZZZX= 3.8417 ZZZY= 0.0023 XXYY= -119.2897 XXZZ= -90.1418 YYZZ= -68.1852 XXYZ= 0.0042 YYXZ= 3.0566 ZZXY= -0.0010 N-N= 2.253169597751D+02 E-N=-9.890390715856D+02 KE= 2.313055233628D+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 -0.001356162 -0.000885173 -0.000050940 2 1 -0.000019058 -0.000149178 0.000003437 3 6 -0.005005521 -0.000341034 -0.000510994 4 1 -0.000758738 0.000001776 0.000104867 5 1 -0.000684299 0.000019143 0.000151567 6 6 0.000142904 0.000964817 -0.001112246 7 1 0.000215097 0.000231868 -0.000059338 8 1 0.000200427 0.000172092 -0.000308370 9 6 0.001354104 -0.000792636 0.000119927 10 1 -0.000000397 -0.000125067 0.000002050 11 6 0.005174184 -0.000527700 0.000163561 12 1 0.000780441 0.000027998 -0.000130656 13 1 0.000506663 0.000048821 0.000141831 14 6 -0.000134178 0.000953688 0.001122334 15 1 -0.000216234 0.000232534 0.000052707 16 1 -0.000199232 0.000168052 0.000310264 ------------------------------------------------------------------- Cartesian Forces: Max 0.005174184 RMS 0.001159616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020139674 RMS 0.004789153 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. Eigenvalues --- 0.00230 0.00658 0.00658 0.01724 0.01724 Eigenvalues --- 0.03200 0.03200 0.03201 0.03202 0.04275 Eigenvalues --- 0.04275 0.05476 0.05476 0.08986 0.08987 Eigenvalues --- 0.12609 0.12609 0.15976 0.15976 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21946 0.21946 Eigenvalues --- 0.22006 0.22006 0.26473 0.31535 0.31535 Eigenvalues --- 0.35395 0.35395 0.35514 0.35515 0.36447 Eigenvalues --- 0.36448 0.36796 0.36802 0.36841 0.36898 Eigenvalues --- 0.62943 0.629681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.27858748D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.542 Iteration 1 RMS(Cart)= 0.16436633 RMS(Int)= 0.00355315 Iteration 2 RMS(Cart)= 0.00698739 RMS(Int)= 0.00030074 Iteration 3 RMS(Cart)= 0.00001861 RMS(Int)= 0.00030055 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03386 0.00003 0.00000 0.00004 0.00004 2.03390 R2 2.48666 0.00005 0.00000 0.00004 0.00004 2.48670 R3 2.85002 0.00264 0.00000 0.00436 0.00436 2.85438 R4 2.02855 0.00039 0.00000 0.00055 0.00055 2.02910 R5 2.02787 -0.00042 0.00000 -0.00060 -0.00060 2.02726 R6 2.04846 0.00006 0.00000 0.00009 0.00009 2.04855 R7 2.05038 -0.00033 0.00000 -0.00049 -0.00049 2.04990 R8 2.95605 0.00746 0.00000 0.01455 0.01455 2.97060 R9 2.03389 0.00001 0.00000 0.00002 0.00002 2.03390 R10 2.48685 -0.00009 0.00000 -0.00008 -0.00008 2.48677 R11 2.85002 0.00265 0.00000 0.00437 0.00437 2.85439 R12 2.02846 0.00043 0.00000 0.00061 0.00061 2.02907 R13 2.02700 -0.00008 0.00000 -0.00012 -0.00012 2.02688 R14 2.04848 0.00005 0.00000 0.00008 0.00008 2.04856 R15 2.05038 -0.00032 0.00000 -0.00048 -0.00048 2.04990 A1 2.09118 -0.00290 0.00000 -0.00550 -0.00579 2.08539 A2 2.02828 -0.00336 0.00000 -0.00725 -0.00754 2.02073 A3 2.16163 0.00641 0.00000 0.01546 0.01517 2.17680 A4 2.12866 -0.00051 0.00000 -0.00159 -0.00161 2.12705 A5 2.12560 0.00049 0.00000 0.00155 0.00154 2.12713 A6 2.02890 0.00003 0.00000 0.00011 0.00010 2.02900 A7 1.92594 -0.00436 0.00000 0.00598 0.00502 1.93097 A8 1.92465 -0.00744 0.00000 -0.02867 -0.02817 1.89648 A9 1.93293 0.02014 0.00000 0.05065 0.05033 1.98327 A10 1.88121 0.00268 0.00000 -0.00620 -0.00627 1.87494 A11 1.89968 -0.00371 0.00000 0.00588 0.00500 1.90468 A12 1.89834 -0.00782 0.00000 -0.02932 -0.02887 1.86948 A13 2.09131 -0.00292 0.00000 -0.00557 -0.00587 2.08544 A14 2.02823 -0.00335 0.00000 -0.00721 -0.00750 2.02073 A15 2.16156 0.00643 0.00000 0.01549 0.01519 2.17675 A16 2.12857 -0.00051 0.00000 -0.00159 -0.00160 2.12696 A17 2.12580 0.00046 0.00000 0.00146 0.00145 2.12724 A18 2.02880 0.00006 0.00000 0.00019 0.00017 2.02898 A19 1.93297 0.02013 0.00000 0.05063 0.05032 1.98329 A20 1.89968 -0.00371 0.00000 0.00586 0.00499 1.90466 A21 1.89833 -0.00782 0.00000 -0.02930 -0.02886 1.86947 A22 1.92596 -0.00436 0.00000 0.00598 0.00502 1.93098 A23 1.92462 -0.00744 0.00000 -0.02865 -0.02815 1.89647 A24 1.88120 0.00268 0.00000 -0.00620 -0.00627 1.87493 D1 -0.01025 0.00078 0.00000 0.01695 0.01695 0.00671 D2 3.12345 0.00174 0.00000 0.02853 0.02854 -3.13120 D3 -3.07957 -0.00182 0.00000 -0.02949 -0.02950 -3.10906 D4 0.05412 -0.00086 0.00000 -0.01791 -0.01791 0.03621 D5 2.65398 -0.00248 0.00000 0.01200 0.01183 2.66581 D6 0.57762 0.00161 0.00000 0.03393 0.03382 0.61143 D7 -1.52453 0.00318 0.00000 0.05647 0.05676 -1.46777 D8 -0.55750 0.00003 0.00000 0.05693 0.05676 -0.50074 D9 -2.63386 0.00412 0.00000 0.07886 0.07874 -2.55512 D10 1.54717 0.00569 0.00000 0.10140 0.10169 1.64886 D11 -1.10152 -0.00574 0.00000 -0.09321 -0.09375 -1.19527 D12 1.01874 -0.00085 0.00000 -0.04994 -0.05005 0.96868 D13 3.06395 -0.00408 0.00000 -0.07044 -0.07060 2.99335 D14 1.01869 -0.00085 0.00000 -0.04993 -0.05004 0.96866 D15 3.13896 0.00404 0.00000 -0.00666 -0.00634 3.13261 D16 -1.09902 0.00081 0.00000 -0.02716 -0.02689 -1.12591 D17 3.06392 -0.00407 0.00000 -0.07042 -0.07058 2.99334 D18 -1.09900 0.00081 0.00000 -0.02715 -0.02688 -1.12589 D19 0.94621 -0.00241 0.00000 -0.04765 -0.04743 0.89878 D20 -0.01008 0.00078 0.00000 0.01691 0.01691 0.00683 D21 3.12407 0.00171 0.00000 0.02819 0.02819 -3.13092 D22 -3.07958 -0.00181 0.00000 -0.02944 -0.02944 -3.10903 D23 0.05456 -0.00088 0.00000 -0.01815 -0.01816 0.03640 D24 -1.52496 0.00318 0.00000 0.05650 0.05679 -1.46817 D25 2.65352 -0.00248 0.00000 0.01205 0.01188 2.66540 D26 0.57718 0.00161 0.00000 0.03397 0.03386 0.61104 D27 1.54693 0.00568 0.00000 0.10133 0.10162 1.64855 D28 -0.55778 0.00003 0.00000 0.05688 0.05671 -0.50107 D29 -2.63412 0.00412 0.00000 0.07880 0.07869 -2.55543 Item Value Threshold Converged? Maximum Force 0.020140 0.000450 NO RMS Force 0.004789 0.000300 NO Maximum Displacement 0.593550 0.001800 NO RMS Displacement 0.164096 0.001200 NO Predicted change in Energy=-5.642520D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571493 0.010064 0.269748 2 1 0 -2.016454 -0.144183 1.237541 3 6 0 -1.751055 1.156746 -0.350322 4 1 0 -2.326800 1.952160 0.084172 5 1 0 -1.333228 1.348109 -1.319684 6 6 0 -0.742554 -1.135103 -0.262214 7 1 0 -0.735717 -1.130528 -1.346228 8 1 0 -1.195100 -2.068233 0.055866 9 6 0 1.571646 0.005442 -0.269715 10 1 0 2.016470 -0.150309 -1.237332 11 6 0 1.754273 1.151757 0.350217 12 1 0 2.332344 1.945422 -0.084347 13 1 0 1.337001 1.344471 1.319326 14 6 0 0.739332 -1.137261 0.262291 15 1 0 0.732496 -1.132640 1.346310 16 1 0 1.189139 -2.071726 -0.055749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076293 0.000000 3 C 1.315906 2.069822 0.000000 4 H 2.092048 2.412723 1.073756 0.000000 5 H 2.091274 3.038607 1.072782 1.822875 0.000000 6 C 1.510473 2.203181 2.505475 3.487264 2.762875 7 H 2.147288 3.047790 2.693392 3.752406 2.549777 8 H 2.122907 2.402695 3.297660 4.176734 3.685459 9 C 3.189101 3.894697 3.517433 4.371822 3.368009 10 H 3.894931 4.731755 4.085269 5.003073 3.670493 11 C 3.517195 4.084750 3.574647 4.167323 3.515648 12 H 4.371606 5.002587 4.167361 4.662195 3.913982 13 H 3.367729 3.669937 3.515545 3.913864 3.754266 14 C 2.579985 3.087340 3.440899 4.356307 3.602112 15 H 2.788032 2.923286 3.779930 4.524188 4.186747 16 H 3.472879 3.957758 4.376590 5.345378 4.433411 6 7 8 9 10 6 C 0.000000 7 H 1.084045 0.000000 8 H 1.084760 1.748196 0.000000 9 C 2.580004 2.788052 3.472897 0.000000 10 H 3.087538 2.923563 3.957900 1.076295 0.000000 11 C 3.440777 3.779788 4.376503 1.315943 2.069888 12 H 4.356176 4.524025 5.345273 2.092019 2.412724 13 H 3.601959 4.186521 4.433330 2.091198 3.038511 14 C 1.571972 2.182463 2.156698 1.510479 2.203185 15 H 2.182459 3.066824 2.501241 2.147309 3.047748 16 H 2.156694 2.501251 2.386853 2.122904 2.402594 11 12 13 14 15 11 C 0.000000 12 H 1.073739 0.000000 13 H 1.072579 1.822676 0.000000 14 C 2.505482 3.487231 2.762884 0.000000 15 H 2.693454 3.752433 2.549948 1.084050 0.000000 16 H 3.297731 4.176747 3.685526 1.084759 1.748192 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554986 -0.003306 -0.352801 2 1 0 -1.947708 0.151636 -1.342835 3 6 0 -1.768922 -1.149738 0.256735 4 1 0 -2.321973 -1.944278 -0.207799 5 1 0 -1.403433 -1.341756 1.246891 6 6 0 -0.753751 1.140603 0.222546 7 1 0 -0.804480 1.135984 1.305393 8 1 0 -1.187380 2.074418 -0.119008 9 6 0 1.555085 -0.003399 0.352768 10 1 0 1.948143 0.151657 1.342654 11 6 0 1.768657 -1.149966 -0.256721 12 1 0 2.321658 -1.944508 0.207833 13 1 0 1.403136 -1.342026 -1.246637 14 6 0 0.753893 1.140563 -0.222547 15 1 0 0.804609 1.135986 -1.305401 16 1 0 1.187573 2.074345 0.119027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9744274 2.6673928 1.9518705 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0253278800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.688992332 A.U. after 12 cycles Convg = 0.3251D-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 0.003687633 0.000492315 0.000620593 2 1 0.001175993 0.000198216 0.000723610 3 6 -0.001931484 -0.000278217 -0.000287232 4 1 -0.000402845 -0.000345749 -0.000073859 5 1 0.000956262 0.000270639 -0.000390644 6 6 0.002828610 -0.000625133 0.000275710 7 1 0.000802055 0.001403533 -0.000036710 8 1 -0.000080805 -0.001124401 -0.001193203 9 6 -0.003685752 0.000535577 -0.000584716 10 1 -0.001183269 0.000211985 -0.000724302 11 6 0.001997029 -0.000354100 0.000127443 12 1 0.000411795 -0.000335846 0.000068579 13 1 -0.001027865 0.000294434 0.000520727 14 6 -0.002826694 -0.000624480 -0.000273462 15 1 -0.000797693 0.001407203 0.000033275 16 1 0.000077031 -0.001125977 0.001194193 ------------------------------------------------------------------- Cartesian Forces: Max 0.003687633 RMS 0.001216671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006511551 RMS 0.001307361 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= -2.95D-03 DEPred=-5.64D-03 R= 5.24D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9991D-01 Trust test= 5.24D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00251 0.00658 0.00748 0.01718 0.01819 Eigenvalues --- 0.03191 0.03201 0.03201 0.03211 0.03959 Eigenvalues --- 0.04658 0.05440 0.05768 0.09431 0.09456 Eigenvalues --- 0.12918 0.12926 0.15987 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.21858 0.22000 Eigenvalues --- 0.22001 0.25286 0.31181 0.31535 0.35302 Eigenvalues --- 0.35395 0.35514 0.35515 0.36442 0.36448 Eigenvalues --- 0.36673 0.36797 0.36804 0.36873 0.40197 Eigenvalues --- 0.62945 0.629691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.56508131D-03 EMin= 2.50841718D-03 Quartic linear search produced a step of -0.02342. Iteration 1 RMS(Cart)= 0.05481319 RMS(Int)= 0.00115814 Iteration 2 RMS(Cart)= 0.00248107 RMS(Int)= 0.00004499 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00004498 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03390 0.00014 0.00000 0.00035 0.00035 2.03425 R2 2.48670 0.00023 0.00000 0.00035 0.00035 2.48705 R3 2.85438 -0.00145 -0.00010 -0.00463 -0.00473 2.84965 R4 2.02910 -0.00007 -0.00001 -0.00021 -0.00023 2.02888 R5 2.02726 0.00077 0.00001 0.00203 0.00205 2.02931 R6 2.04855 0.00005 0.00000 0.00012 0.00012 2.04867 R7 2.04990 0.00065 0.00001 0.00178 0.00179 2.05169 R8 2.97060 -0.00651 -0.00034 -0.02424 -0.02459 2.94601 R9 2.03390 0.00013 0.00000 0.00034 0.00034 2.03424 R10 2.48677 0.00018 0.00000 0.00028 0.00029 2.48706 R11 2.85439 -0.00145 -0.00010 -0.00463 -0.00473 2.84966 R12 2.02907 -0.00005 -0.00001 -0.00018 -0.00019 2.02888 R13 2.02688 0.00092 0.00000 0.00239 0.00239 2.02927 R14 2.04856 0.00004 0.00000 0.00011 0.00011 2.04867 R15 2.04990 0.00065 0.00001 0.00178 0.00179 2.05169 A1 2.08539 0.00009 0.00014 0.00140 0.00152 2.08691 A2 2.02073 -0.00057 0.00018 -0.00240 -0.00224 2.01849 A3 2.17680 0.00049 -0.00036 0.00129 0.00092 2.17772 A4 2.12705 -0.00018 0.00004 -0.00098 -0.00095 2.12610 A5 2.12713 -0.00005 -0.00004 -0.00038 -0.00043 2.12671 A6 2.02900 0.00023 0.00000 0.00138 0.00138 2.03037 A7 1.93097 0.00110 -0.00012 0.00002 -0.00025 1.93071 A8 1.89648 0.00179 0.00066 0.01386 0.01456 1.91104 A9 1.98327 -0.00433 -0.00118 -0.02345 -0.02467 1.95860 A10 1.87494 -0.00048 0.00015 0.00444 0.00455 1.87949 A11 1.90468 0.00116 -0.00012 0.00033 0.00009 1.90476 A12 1.86948 0.00094 0.00068 0.00657 0.00734 1.87681 A13 2.08544 0.00008 0.00014 0.00134 0.00147 2.08691 A14 2.02073 -0.00057 0.00018 -0.00239 -0.00223 2.01850 A15 2.17675 0.00050 -0.00036 0.00133 0.00096 2.17771 A16 2.12696 -0.00018 0.00004 -0.00094 -0.00090 2.12606 A17 2.12724 -0.00007 -0.00003 -0.00047 -0.00051 2.12673 A18 2.02898 0.00024 0.00000 0.00142 0.00141 2.03039 A19 1.98329 -0.00433 -0.00118 -0.02347 -0.02469 1.95860 A20 1.90466 0.00116 -0.00012 0.00033 0.00009 1.90476 A21 1.86947 0.00094 0.00068 0.00658 0.00734 1.87681 A22 1.93098 0.00110 -0.00012 0.00001 -0.00027 1.93072 A23 1.89647 0.00179 0.00066 0.01388 0.01458 1.91105 A24 1.87493 -0.00049 0.00015 0.00445 0.00455 1.87948 D1 0.00671 -0.00027 -0.00040 -0.00467 -0.00506 0.00165 D2 -3.13120 -0.00047 -0.00067 -0.01088 -0.01154 3.14044 D3 -3.10906 -0.00057 0.00069 -0.01878 -0.01809 -3.12716 D4 0.03621 -0.00077 0.00042 -0.02499 -0.02458 0.01163 D5 2.66581 0.00121 -0.00028 0.08774 0.08746 2.75326 D6 0.61143 0.00009 -0.00079 0.07398 0.07314 0.68458 D7 -1.46777 0.00040 -0.00133 0.07093 0.06966 -1.39811 D8 -0.50074 0.00152 -0.00133 0.10143 0.10008 -0.40066 D9 -2.55512 0.00039 -0.00184 0.08766 0.08577 -2.46935 D10 1.64886 0.00071 -0.00238 0.08461 0.08229 1.73115 D11 -1.19527 0.00032 0.00220 -0.07543 -0.07329 -1.26857 D12 0.96868 -0.00045 0.00117 -0.09191 -0.09075 0.87794 D13 2.99335 0.00007 0.00165 -0.08299 -0.08136 2.91199 D14 0.96866 -0.00045 0.00117 -0.09189 -0.09072 0.87794 D15 3.13261 -0.00122 0.00015 -0.10837 -0.10817 3.02444 D16 -1.12591 -0.00069 0.00063 -0.09945 -0.09879 -1.22470 D17 2.99334 0.00008 0.00165 -0.08297 -0.08134 2.91200 D18 -1.12589 -0.00069 0.00063 -0.09945 -0.09880 -1.22468 D19 0.89878 -0.00017 0.00111 -0.09053 -0.08941 0.80937 D20 0.00683 -0.00027 -0.00040 -0.00478 -0.00517 0.00166 D21 -3.13092 -0.00048 -0.00066 -0.01122 -0.01187 3.14039 D22 -3.10903 -0.00058 0.00069 -0.01876 -0.01808 -3.12711 D23 0.03640 -0.00078 0.00043 -0.02520 -0.02478 0.01162 D24 -1.46817 0.00040 -0.00133 0.07102 0.06976 -1.39841 D25 2.66540 0.00122 -0.00028 0.08785 0.08757 2.75297 D26 0.61104 0.00009 -0.00079 0.07408 0.07324 0.68428 D27 1.64855 0.00070 -0.00238 0.08458 0.08226 1.73081 D28 -0.50107 0.00152 -0.00133 0.10142 0.10007 -0.40100 D29 -2.55543 0.00039 -0.00184 0.08764 0.08575 -2.46968 Item Value Threshold Converged? Maximum Force 0.006512 0.000450 NO RMS Force 0.001307 0.000300 NO Maximum Displacement 0.162220 0.001800 NO RMS Displacement 0.056048 0.001200 NO Predicted change in Energy=-9.740007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559777 0.002890 0.270122 2 1 0 -1.973062 -0.164710 1.249873 3 6 0 -1.790619 1.142785 -0.345873 4 1 0 -2.382167 1.918653 0.102224 5 1 0 -1.395725 1.349033 -1.322966 6 6 0 -0.725914 -1.122818 -0.287929 7 1 0 -0.678315 -1.062946 -1.369336 8 1 0 -1.181855 -2.073783 -0.029968 9 6 0 1.559952 -0.001726 -0.270077 10 1 0 1.972983 -0.170683 -1.249698 11 6 0 1.793853 1.137644 0.345741 12 1 0 2.387677 1.911739 -0.102420 13 1 0 1.399302 1.345237 1.322663 14 6 0 0.722759 -1.124950 0.288012 15 1 0 0.675328 -1.064903 1.369417 16 1 0 1.175881 -2.077273 0.030094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076479 0.000000 3 C 1.316092 2.071047 0.000000 4 H 2.091569 2.413476 1.073635 0.000000 5 H 2.092114 3.040434 1.073866 1.824473 0.000000 6 C 1.507968 2.199587 2.503979 3.485102 2.762244 7 H 2.144948 3.056706 2.673937 3.736112 2.516837 8 H 2.132006 2.430753 3.288875 4.171063 3.665140 9 C 3.166156 3.849545 3.541464 4.400768 3.416013 10 H 3.849724 4.671099 4.087395 5.016009 3.696363 11 C 3.541218 4.086958 3.650588 4.255399 3.605923 12 H 4.400555 5.015613 4.255433 4.774236 4.015034 13 H 3.415537 3.695684 3.605634 4.014696 3.848577 14 C 2.546039 3.019054 3.444052 4.351850 3.633705 15 H 2.710042 2.799751 3.727868 4.455968 4.167166 16 H 3.445071 3.880927 4.394342 5.350919 4.492605 6 7 8 9 10 6 C 0.000000 7 H 1.084108 0.000000 8 H 1.085707 1.751928 0.000000 9 C 2.546045 2.710055 3.445080 0.000000 10 H 3.019206 2.799969 3.881048 1.076475 0.000000 11 C 3.443901 3.727694 4.394230 1.316095 2.071047 12 H 4.351712 4.455797 5.350812 2.091551 2.413442 13 H 3.633434 4.166857 4.492402 2.092113 3.040422 14 C 1.558963 2.171095 2.151498 1.507975 2.199600 15 H 2.171090 3.055016 2.534807 2.144959 3.056682 16 H 2.151499 2.534819 2.358503 2.132020 2.430704 11 12 13 14 15 11 C 0.000000 12 H 1.073638 0.000000 13 H 1.073844 1.824464 0.000000 14 C 2.503979 3.485093 2.762252 0.000000 15 H 2.673990 3.736153 2.516962 1.084110 0.000000 16 H 3.288953 4.171118 3.665273 1.085707 1.751923 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.541481 0.001936 0.360295 2 1 0 1.896890 0.170195 1.362383 3 6 0 1.809435 -1.137633 -0.241104 4 1 0 2.375114 -1.912592 0.240703 5 1 0 1.472289 -1.344513 -1.239464 6 6 0 0.739758 1.126364 -0.245402 7 1 0 0.755161 1.066379 -1.327740 8 1 0 1.178511 2.078025 0.038496 9 6 0 -1.541595 0.001827 -0.360251 10 1 0 -1.897265 0.170125 -1.362236 11 6 0 -1.809169 -1.137871 0.241079 12 1 0 -2.374786 -1.912877 -0.240730 13 1 0 -1.471733 -1.344832 1.239300 14 6 0 -0.739931 1.126333 0.245396 15 1 0 -0.755321 1.066398 1.327739 16 1 0 -1.178734 2.077962 -0.038532 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0512342 2.6302528 1.9492592 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.2892912081 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690129190 A.U. after 12 cycles Convg = 0.9126D-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 -0.000464553 0.000022627 -0.000984607 2 1 0.000912795 0.000207170 0.000571145 3 6 -0.000773271 -0.000326760 0.000068774 4 1 0.000189607 0.000055277 0.000088746 5 1 -0.000069452 -0.000127023 -0.000068052 6 6 0.000804410 -0.000799646 -0.000031533 7 1 -0.000074099 0.000560288 -0.000009885 8 1 -0.001324445 0.000408984 -0.000938032 9 6 0.000459039 0.000022198 0.000991707 10 1 -0.000910824 0.000208989 -0.000572407 11 6 0.000778646 -0.000331231 -0.000092077 12 1 -0.000189384 0.000056279 -0.000084996 13 1 0.000065131 -0.000126134 0.000083006 14 6 -0.000805543 -0.000797883 0.000031028 15 1 0.000076057 0.000560781 0.000009205 16 1 0.001325888 0.000406084 0.000937976 ------------------------------------------------------------------- Cartesian Forces: Max 0.001325888 RMS 0.000562384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001224023 RMS 0.000446772 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= -1.14D-03 DEPred=-9.74D-04 R= 1.17D+00 SS= 1.41D+00 RLast= 4.04D-01 DXNew= 8.4853D-01 1.2112D+00 Trust test= 1.17D+00 RLast= 4.04D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00301 0.00366 0.00658 0.01719 0.01949 Eigenvalues --- 0.03201 0.03201 0.03209 0.03340 0.04118 Eigenvalues --- 0.04753 0.05467 0.05821 0.09201 0.09806 Eigenvalues --- 0.12769 0.12939 0.15959 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16010 0.21620 0.21978 Eigenvalues --- 0.22000 0.25977 0.31239 0.31535 0.35308 Eigenvalues --- 0.35395 0.35514 0.35515 0.36445 0.36448 Eigenvalues --- 0.36709 0.36797 0.36804 0.36874 0.42826 Eigenvalues --- 0.62952 0.630221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.83360853D-04 EMin= 3.01311233D-03 Quartic linear search produced a step of 0.55285. Iteration 1 RMS(Cart)= 0.08672319 RMS(Int)= 0.00321888 Iteration 2 RMS(Cart)= 0.00430711 RMS(Int)= 0.00008614 Iteration 3 RMS(Cart)= 0.00000643 RMS(Int)= 0.00008596 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03425 0.00014 0.00019 0.00056 0.00075 2.03500 R2 2.48705 -0.00027 0.00019 -0.00065 -0.00046 2.48660 R3 2.84965 -0.00013 -0.00262 -0.00102 -0.00363 2.84601 R4 2.02888 -0.00003 -0.00013 -0.00016 -0.00029 2.02859 R5 2.02931 0.00001 0.00113 0.00009 0.00123 2.03054 R6 2.04867 0.00004 0.00007 0.00015 0.00022 2.04888 R7 2.05169 -0.00002 0.00099 -0.00007 0.00092 2.05261 R8 2.94601 0.00122 -0.01359 0.00565 -0.00794 2.93807 R9 2.03424 0.00014 0.00019 0.00056 0.00075 2.03500 R10 2.48706 -0.00027 0.00016 -0.00065 -0.00049 2.48657 R11 2.84966 -0.00013 -0.00262 -0.00103 -0.00364 2.84602 R12 2.02888 -0.00003 -0.00011 -0.00017 -0.00028 2.02860 R13 2.02927 0.00003 0.00132 0.00011 0.00143 2.03070 R14 2.04867 0.00004 0.00006 0.00015 0.00021 2.04888 R15 2.05169 -0.00003 0.00099 -0.00007 0.00092 2.05261 A1 2.08691 -0.00006 0.00084 0.00072 0.00150 2.08841 A2 2.01849 -0.00051 -0.00124 -0.00325 -0.00454 2.01395 A3 2.17772 0.00056 0.00051 0.00227 0.00273 2.18045 A4 2.12610 0.00004 -0.00052 0.00052 -0.00002 2.12608 A5 2.12671 -0.00011 -0.00024 -0.00113 -0.00138 2.12533 A6 2.03037 0.00007 0.00076 0.00060 0.00135 2.03172 A7 1.93071 -0.00013 -0.00014 -0.00641 -0.00671 1.92400 A8 1.91104 -0.00059 0.00805 -0.00630 0.00193 1.91297 A9 1.95860 -0.00045 -0.01364 -0.00753 -0.02120 1.93740 A10 1.87949 -0.00028 0.00252 -0.00217 0.00019 1.87969 A11 1.90476 0.00044 0.00005 0.00522 0.00497 1.90973 A12 1.87681 0.00105 0.00406 0.01805 0.02215 1.89896 A13 2.08691 -0.00006 0.00081 0.00072 0.00147 2.08838 A14 2.01850 -0.00051 -0.00123 -0.00326 -0.00455 2.01396 A15 2.17771 0.00056 0.00053 0.00229 0.00276 2.18047 A16 2.12606 0.00004 -0.00050 0.00057 0.00006 2.12611 A17 2.12673 -0.00011 -0.00028 -0.00116 -0.00145 2.12529 A18 2.03039 0.00007 0.00078 0.00058 0.00135 2.03174 A19 1.95860 -0.00045 -0.01365 -0.00753 -0.02121 1.93739 A20 1.90476 0.00044 0.00005 0.00524 0.00499 1.90974 A21 1.87681 0.00105 0.00406 0.01805 0.02214 1.89896 A22 1.93072 -0.00013 -0.00015 -0.00642 -0.00672 1.92400 A23 1.91105 -0.00059 0.00806 -0.00631 0.00193 1.91298 A24 1.87948 -0.00028 0.00252 -0.00216 0.00020 1.87969 D1 0.00165 0.00009 -0.00280 -0.00299 -0.00580 -0.00415 D2 3.14044 0.00002 -0.00638 -0.00749 -0.01388 3.12656 D3 -3.12716 0.00028 -0.01000 0.02239 0.01240 -3.11476 D4 0.01163 0.00021 -0.01359 0.01789 0.00431 0.01594 D5 2.75326 0.00038 0.04835 0.10109 0.14935 2.90261 D6 0.68458 0.00116 0.04044 0.11156 0.15198 0.83656 D7 -1.39811 0.00053 0.03851 0.09792 0.13652 -1.26159 D8 -0.40066 0.00019 0.05533 0.07663 0.13188 -0.26878 D9 -2.46935 0.00097 0.04742 0.08710 0.13452 -2.33483 D10 1.73115 0.00034 0.04549 0.07346 0.11905 1.85020 D11 -1.26857 -0.00019 -0.04052 0.02439 -0.01626 -1.28482 D12 0.87794 -0.00035 -0.05017 0.01482 -0.03544 0.84250 D13 2.91199 0.00013 -0.04498 0.02487 -0.02008 2.89190 D14 0.87794 -0.00035 -0.05015 0.01481 -0.03543 0.84251 D15 3.02444 -0.00051 -0.05980 0.00525 -0.05461 2.96983 D16 -1.22470 -0.00004 -0.05461 0.01530 -0.03926 -1.26395 D17 2.91200 0.00013 -0.04497 0.02485 -0.02009 2.89191 D18 -1.22468 -0.00004 -0.05462 0.01528 -0.03928 -1.26396 D19 0.80937 0.00044 -0.04943 0.02533 -0.02392 0.78545 D20 0.00166 0.00009 -0.00286 -0.00299 -0.00586 -0.00420 D21 3.14039 0.00002 -0.00656 -0.00729 -0.01387 3.12652 D22 -3.12711 0.00028 -0.01000 0.02229 0.01230 -3.11481 D23 0.01162 0.00022 -0.01370 0.01799 0.00430 0.01592 D24 -1.39841 0.00053 0.03857 0.09800 0.13664 -1.26177 D25 2.75297 0.00037 0.04841 0.10115 0.14947 2.90244 D26 0.68428 0.00116 0.04049 0.11162 0.15210 0.83638 D27 1.73081 0.00034 0.04548 0.07363 0.11921 1.85001 D28 -0.40100 0.00019 0.05532 0.07678 0.13203 -0.26897 D29 -2.46968 0.00097 0.04741 0.08726 0.13466 -2.33502 Item Value Threshold Converged? Maximum Force 0.001224 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.291115 0.001800 NO RMS Displacement 0.086463 0.001200 NO Predicted change in Energy=-6.498127D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542086 0.013533 0.257607 2 1 0 -1.857960 -0.111097 1.279543 3 6 0 -1.858717 1.113017 -0.392269 4 1 0 -2.430981 1.896769 0.066655 5 1 0 -1.549776 1.278746 -1.407982 6 6 0 -0.716538 -1.113389 -0.305144 7 1 0 -0.647995 -1.025819 -1.383649 8 1 0 -1.194393 -2.062634 -0.080633 9 6 0 1.542226 0.009011 -0.257601 10 1 0 1.857874 -0.116683 -1.279474 11 6 0 1.861910 1.107699 0.392100 12 1 0 2.436500 1.889733 -0.066864 13 1 0 1.553255 1.274483 1.407817 14 6 0 0.713395 -1.115459 0.305239 15 1 0 0.645118 -1.027607 1.383736 16 1 0 1.188468 -2.066114 0.080797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076876 0.000000 3 C 1.315850 2.072056 0.000000 4 H 2.091214 2.414742 1.073482 0.000000 5 H 2.091653 3.041288 1.074515 1.825659 0.000000 6 C 1.506045 2.195146 2.503807 3.484049 2.762760 7 H 2.138545 3.064853 2.650152 3.718056 2.474838 8 H 2.132080 2.469594 3.259326 4.150629 3.612890 9 C 3.127050 3.733431 3.578181 4.410799 3.534980 10 H 3.733538 4.511765 4.014019 4.925478 3.684538 11 C 3.578055 4.013783 3.802411 4.376923 3.861238 12 H 4.410732 4.925294 4.376993 4.869316 4.249977 13 H 3.534701 3.684111 3.861079 4.249716 4.190172 14 C 2.522714 2.927435 3.473959 4.360911 3.713393 15 H 2.671329 2.667630 3.742414 4.443992 4.234444 16 H 3.436877 3.813110 4.428996 5.367034 4.571929 6 7 8 9 10 6 C 0.000000 7 H 1.084222 0.000000 8 H 1.086194 1.752537 0.000000 9 C 2.522708 2.671315 3.436875 0.000000 10 H 2.927513 2.667725 3.813172 1.076874 0.000000 11 C 3.473870 3.742299 4.428936 1.315836 2.072025 12 H 4.360867 4.443925 5.367008 2.091225 2.414733 13 H 3.713236 4.234285 4.571805 2.091688 3.041327 14 C 1.554761 2.171120 2.164646 1.506048 2.195154 15 H 2.171124 3.054596 2.568941 2.138543 3.064840 16 H 2.164644 2.568932 2.388325 2.132089 2.469559 11 12 13 14 15 11 C 0.000000 12 H 1.073489 0.000000 13 H 1.074600 1.825743 0.000000 14 C 2.503809 3.484068 2.762764 0.000000 15 H 2.650180 3.718086 2.474856 1.084220 0.000000 16 H 3.259375 4.150676 3.612982 1.086193 1.752534 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513524 -0.010898 0.392147 2 1 0 1.738184 0.114245 1.437866 3 6 0 1.887650 -1.109945 -0.227196 4 1 0 2.418513 -1.892833 0.280382 5 1 0 1.669410 -1.276175 -1.266100 6 6 0 0.738979 1.114781 -0.241176 7 1 0 0.765611 1.027061 -1.321516 8 1 0 1.193866 2.064739 0.024295 9 6 0 -1.513580 -0.010939 -0.392125 10 1 0 -1.738386 0.114243 -1.437805 11 6 0 -1.887517 -1.110067 0.227161 12 1 0 -2.418405 -1.892967 -0.280386 13 1 0 -1.669076 -1.276349 1.266103 14 6 0 -0.739065 1.114775 0.241180 15 1 0 -0.765704 1.027074 1.321519 16 1 0 -1.193964 2.064720 -0.024311 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1541452 2.5453043 1.9303981 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0821172608 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690839010 A.U. after 12 cycles Convg = 0.4012D-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 -0.001196767 0.001075733 -0.000317072 2 1 0.000033934 -0.000023712 0.000045348 3 6 -0.000131453 -0.000425213 0.000197294 4 1 -0.000057607 0.000017450 -0.000157820 5 1 -0.000426635 -0.000099249 0.000142441 6 6 -0.000779366 -0.000571232 0.000007001 7 1 0.000185882 -0.000267032 -0.000130589 8 1 -0.000096517 0.000295922 -0.000075425 9 6 0.001198967 0.001059573 0.000303877 10 1 -0.000033609 -0.000027136 -0.000047230 11 6 0.000117102 -0.000403198 -0.000126438 12 1 0.000051542 0.000013645 0.000160158 13 1 0.000447577 -0.000106538 -0.000200289 14 6 0.000776241 -0.000568600 -0.000008350 15 1 -0.000187846 -0.000266420 0.000131988 16 1 0.000098556 0.000296006 0.000075108 ------------------------------------------------------------------- Cartesian Forces: Max 0.001198967 RMS 0.000423588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002955049 RMS 0.000758983 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= -7.10D-04 DEPred=-6.50D-04 R= 1.09D+00 SS= 1.41D+00 RLast= 4.91D-01 DXNew= 1.4270D+00 1.4723D+00 Trust test= 1.09D+00 RLast= 4.91D-01 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00229 0.00365 0.00658 0.01724 0.01980 Eigenvalues --- 0.03201 0.03201 0.03233 0.03338 0.04239 Eigenvalues --- 0.04787 0.05444 0.05906 0.09058 0.09846 Eigenvalues --- 0.12643 0.12863 0.15953 0.15996 0.16000 Eigenvalues --- 0.16000 0.16006 0.16008 0.21662 0.21948 Eigenvalues --- 0.22001 0.26399 0.31301 0.31535 0.35331 Eigenvalues --- 0.35395 0.35514 0.35516 0.36443 0.36448 Eigenvalues --- 0.36739 0.36797 0.36804 0.36874 0.46537 Eigenvalues --- 0.62952 0.630171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.52921050D-05. DIIS coeffs: 1.34314 -0.34314 Iteration 1 RMS(Cart)= 0.10100405 RMS(Int)= 0.00400753 Iteration 2 RMS(Cart)= 0.00559090 RMS(Int)= 0.00002659 Iteration 3 RMS(Cart)= 0.00001087 RMS(Int)= 0.00002483 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002483 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03500 0.00004 0.00026 0.00024 0.00050 2.03550 R2 2.48660 -0.00037 -0.00016 -0.00060 -0.00075 2.48584 R3 2.84601 0.00135 -0.00125 0.00344 0.00219 2.84820 R4 2.02859 -0.00002 -0.00010 -0.00022 -0.00032 2.02827 R5 2.03054 -0.00027 0.00042 -0.00009 0.00033 2.03087 R6 2.04888 0.00012 0.00007 0.00049 0.00056 2.04945 R7 2.05261 -0.00023 0.00032 -0.00008 0.00023 2.05284 R8 2.93807 0.00238 -0.00272 0.00014 -0.00258 2.93549 R9 2.03500 0.00004 0.00026 0.00025 0.00051 2.03550 R10 2.48657 -0.00035 -0.00017 -0.00058 -0.00074 2.48583 R11 2.84602 0.00135 -0.00125 0.00343 0.00218 2.84820 R12 2.02860 -0.00003 -0.00010 -0.00024 -0.00033 2.02827 R13 2.03070 -0.00033 0.00049 -0.00021 0.00028 2.03098 R14 2.04888 0.00012 0.00007 0.00049 0.00056 2.04944 R15 2.05261 -0.00023 0.00031 -0.00008 0.00023 2.05284 A1 2.08841 -0.00018 0.00052 0.00037 0.00085 2.08926 A2 2.01395 -0.00028 -0.00156 -0.00173 -0.00332 2.01063 A3 2.18045 0.00047 0.00094 0.00176 0.00267 2.18312 A4 2.12608 0.00012 -0.00001 0.00074 0.00072 2.12680 A5 2.12533 0.00005 -0.00047 0.00021 -0.00027 2.12506 A6 2.03172 -0.00017 0.00046 -0.00085 -0.00040 2.03132 A7 1.92400 -0.00065 -0.00230 0.00078 -0.00154 1.92246 A8 1.91297 -0.00106 0.00066 0.00030 0.00101 1.91398 A9 1.93740 0.00295 -0.00727 0.00514 -0.00214 1.93526 A10 1.87969 0.00033 0.00007 -0.00137 -0.00134 1.87834 A11 1.90973 -0.00069 0.00170 -0.00155 0.00008 1.90981 A12 1.89896 -0.00097 0.00760 -0.00357 0.00403 1.90299 A13 2.08838 -0.00018 0.00051 0.00039 0.00087 2.08925 A14 2.01396 -0.00028 -0.00156 -0.00174 -0.00333 2.01063 A15 2.18047 0.00046 0.00095 0.00175 0.00267 2.18314 A16 2.12611 0.00011 0.00002 0.00073 0.00073 2.12685 A17 2.12529 0.00006 -0.00050 0.00024 -0.00027 2.12502 A18 2.03174 -0.00017 0.00046 -0.00087 -0.00042 2.03132 A19 1.93739 0.00296 -0.00728 0.00515 -0.00213 1.93526 A20 1.90974 -0.00069 0.00171 -0.00155 0.00008 1.90982 A21 1.89896 -0.00097 0.00760 -0.00357 0.00403 1.90298 A22 1.92400 -0.00065 -0.00231 0.00079 -0.00154 1.92246 A23 1.91298 -0.00107 0.00066 0.00028 0.00100 1.91398 A24 1.87969 0.00033 0.00007 -0.00136 -0.00134 1.87835 D1 -0.00415 0.00007 -0.00199 0.00054 -0.00145 -0.00560 D2 3.12656 0.00046 -0.00476 0.01194 0.00717 3.13373 D3 -3.11476 -0.00023 0.00425 -0.01574 -0.01149 -3.12625 D4 0.01594 0.00016 0.00148 -0.00434 -0.00286 0.01308 D5 2.90261 -0.00023 0.05125 0.05039 0.10161 3.00422 D6 0.83656 0.00040 0.05215 0.05141 0.10357 0.94013 D7 -1.26159 0.00043 0.04684 0.05239 0.09925 -1.16234 D8 -0.26878 0.00006 0.04525 0.06608 0.11130 -0.15748 D9 -2.33483 0.00070 0.04616 0.06710 0.11326 -2.22157 D10 1.85020 0.00072 0.04085 0.06808 0.10894 1.95914 D11 -1.28482 -0.00050 -0.00558 0.05074 0.04513 -1.23969 D12 0.84250 0.00016 -0.01216 0.05405 0.04186 0.88436 D13 2.89190 -0.00039 -0.00689 0.04949 0.04261 2.93451 D14 0.84251 0.00016 -0.01216 0.05404 0.04185 0.88436 D15 2.96983 0.00082 -0.01874 0.05736 0.03858 3.00841 D16 -1.26395 0.00027 -0.01347 0.05279 0.03933 -1.22462 D17 2.89191 -0.00039 -0.00690 0.04947 0.04259 2.93450 D18 -1.26396 0.00027 -0.01348 0.05279 0.03933 -1.22463 D19 0.78545 -0.00028 -0.00821 0.04822 0.04007 0.82552 D20 -0.00420 0.00007 -0.00201 0.00060 -0.00141 -0.00561 D21 3.12652 0.00046 -0.00476 0.01192 0.00716 3.13369 D22 -3.11481 -0.00023 0.00422 -0.01565 -0.01143 -3.12623 D23 0.01592 0.00016 0.00148 -0.00433 -0.00285 0.01307 D24 -1.26177 0.00043 0.04689 0.05252 0.09942 -1.16235 D25 2.90244 -0.00023 0.05129 0.05051 0.10177 3.00421 D26 0.83638 0.00040 0.05219 0.05153 0.10373 0.94012 D27 1.85001 0.00072 0.04090 0.06818 0.10910 1.95911 D28 -0.26897 0.00006 0.04531 0.06617 0.11145 -0.15752 D29 -2.33502 0.00070 0.04621 0.06719 0.11341 -2.22161 Item Value Threshold Converged? Maximum Force 0.002955 0.000450 NO RMS Force 0.000759 0.000300 NO Maximum Displacement 0.327770 0.001800 NO RMS Displacement 0.100123 0.001200 NO Predicted change in Energy=-2.228721D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528342 0.045227 0.243930 2 1 0 -1.756062 -0.012874 1.295120 3 6 0 -1.937965 1.081280 -0.455507 4 1 0 -2.502566 1.878030 -0.010069 5 1 0 -1.723225 1.176355 -1.504225 6 6 0 -0.717371 -1.102208 -0.301402 7 1 0 -0.653570 -1.034299 -1.381912 8 1 0 -1.205107 -2.042177 -0.059207 9 6 0 1.528527 0.040777 -0.243945 10 1 0 1.756076 -0.018099 -1.295131 11 6 0 1.941125 1.075736 0.455349 12 1 0 2.508014 1.870825 0.009846 13 1 0 1.726606 1.171552 1.504101 14 6 0 0.714246 -1.104248 0.301511 15 1 0 0.650653 -1.036042 1.382013 16 1 0 1.199259 -2.045646 0.059405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077141 0.000000 3 C 1.315451 2.072428 0.000000 4 H 2.091123 2.415844 1.073313 0.000000 5 H 2.091286 3.041657 1.074691 1.825437 0.000000 6 C 1.507205 2.194176 2.506236 3.486203 2.765931 7 H 2.138682 3.070064 2.642645 3.712465 2.458885 8 H 2.133923 2.501164 3.232664 4.129629 3.565876 9 C 3.095560 3.627689 3.625462 4.436205 3.667661 10 H 3.627688 4.364005 3.944559 4.835569 3.684559 11 C 3.625445 3.944551 3.984599 4.539458 4.156623 12 H 4.436189 4.835555 4.539456 5.010624 4.547316 13 H 3.667605 3.684496 4.156597 4.547276 4.577268 14 C 2.520676 2.877634 3.519067 4.397607 3.795142 15 H 2.685590 2.616620 3.815819 4.513590 4.342852 16 H 3.441744 3.793821 4.459257 5.394772 4.622461 6 7 8 9 10 6 C 0.000000 7 H 1.084520 0.000000 8 H 1.086317 1.752016 0.000000 9 C 2.520670 2.685573 3.441741 0.000000 10 H 2.877626 2.616598 3.793811 1.077142 0.000000 11 C 3.519050 3.815785 4.459251 1.315443 2.072413 12 H 4.397602 4.513573 5.394777 2.091143 2.415866 13 H 3.795108 4.342820 4.622437 2.091304 3.041683 14 C 1.553395 2.170190 2.166504 1.507203 2.194173 15 H 2.170197 3.056187 2.556025 2.138677 3.070060 16 H 2.166501 2.556011 2.407292 2.133916 2.501152 11 12 13 14 15 11 C 0.000000 12 H 1.073314 0.000000 13 H 1.074747 1.825481 0.000000 14 C 2.506238 3.486220 2.765929 0.000000 15 H 2.642655 3.712479 2.458871 1.084519 0.000000 16 H 3.232671 4.129654 3.565894 1.086316 1.752016 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.487687 -0.040239 0.427084 2 1 0 1.586460 0.018251 1.498091 3 6 0 1.980411 -1.075738 -0.217412 4 1 0 2.488106 -1.871645 0.293253 5 1 0 1.894276 -1.171184 -1.284385 6 6 0 0.747017 1.105989 -0.212631 7 1 0 0.814519 1.037927 -1.292906 8 1 0 1.200520 2.046677 0.086581 9 6 0 -1.487696 -0.040242 -0.427077 10 1 0 -1.586468 0.018244 -1.498085 11 6 0 -1.980394 -1.075758 0.217397 12 1 0 -2.488075 -1.871692 -0.293240 13 1 0 -1.894209 -1.171204 1.284422 14 6 0 -0.747033 1.105991 0.212632 15 1 0 -0.814547 1.037938 1.292906 16 1 0 -1.200535 2.046672 -0.086598 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2856846 2.4335901 1.8908433 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3881216519 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691193969 A.U. after 12 cycles Convg = 0.3778D-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 -0.001319218 0.000014468 -0.000106057 2 1 -0.000010212 0.000098850 -0.000103361 3 6 -0.000447672 -0.000602223 -0.000291175 4 1 0.000107757 0.000122430 -0.000030971 5 1 -0.000157126 0.000100354 0.000214752 6 6 -0.000320531 0.000313311 0.000091318 7 1 0.000003286 -0.000258160 -0.000107046 8 1 0.000052025 0.000213994 0.000356134 9 6 0.001318347 0.000007515 0.000093076 10 1 0.000011169 0.000096971 0.000103770 11 6 0.000436046 -0.000593204 0.000342649 12 1 -0.000108087 0.000119761 0.000029428 13 1 0.000168197 0.000097807 -0.000253550 14 6 0.000321934 0.000313634 -0.000091289 15 1 -0.000004946 -0.000258559 0.000108012 16 1 -0.000050970 0.000213051 -0.000355690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001319218 RMS 0.000353856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003760268 RMS 0.000845560 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 4 5 DE= -3.55D-04 DEPred=-2.23D-04 R= 1.59D+00 SS= 1.41D+00 RLast= 3.90D-01 DXNew= 2.4000D+00 1.1697D+00 Trust test= 1.59D+00 RLast= 3.90D-01 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00085 0.00393 0.00658 0.01726 0.02001 Eigenvalues --- 0.03201 0.03201 0.03338 0.03472 0.04248 Eigenvalues --- 0.04788 0.05437 0.05808 0.09049 0.09832 Eigenvalues --- 0.12632 0.12925 0.15971 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16041 0.21942 0.22001 Eigenvalues --- 0.22064 0.27157 0.31535 0.31997 0.35269 Eigenvalues --- 0.35395 0.35508 0.35515 0.36415 0.36448 Eigenvalues --- 0.36585 0.36798 0.36810 0.36874 0.38887 Eigenvalues --- 0.62952 0.630231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.01773328D-04. DIIS coeffs: 2.90063 -2.07070 0.17007 Iteration 1 RMS(Cart)= 0.21886582 RMS(Int)= 0.03027996 Iteration 2 RMS(Cart)= 0.05601187 RMS(Int)= 0.00090192 Iteration 3 RMS(Cart)= 0.00175663 RMS(Int)= 0.00003501 Iteration 4 RMS(Cart)= 0.00000126 RMS(Int)= 0.00003501 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003501 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03550 -0.00010 0.00083 -0.00061 0.00021 2.03571 R2 2.48584 -0.00009 -0.00136 0.00032 -0.00103 2.48481 R3 2.84820 0.00067 0.00478 -0.00220 0.00258 2.85079 R4 2.02827 0.00002 -0.00056 0.00003 -0.00053 2.02773 R5 2.03087 -0.00023 0.00042 0.00029 0.00072 2.03159 R6 2.04945 0.00009 0.00103 0.00045 0.00148 2.05092 R7 2.05284 -0.00013 0.00029 0.00077 0.00105 2.05389 R8 2.93549 0.00192 -0.00356 -0.00373 -0.00728 2.92821 R9 2.03550 -0.00010 0.00084 -0.00062 0.00021 2.03572 R10 2.48583 -0.00008 -0.00133 0.00031 -0.00102 2.48480 R11 2.84820 0.00067 0.00477 -0.00219 0.00258 2.85078 R12 2.02827 0.00002 -0.00058 0.00005 -0.00054 2.02773 R13 2.03098 -0.00027 0.00029 0.00033 0.00062 2.03160 R14 2.04944 0.00009 0.00104 0.00044 0.00148 2.05092 R15 2.05284 -0.00013 0.00029 0.00077 0.00106 2.05390 A1 2.08926 -0.00010 0.00137 0.00073 0.00202 2.09129 A2 2.01063 0.00009 -0.00553 0.00181 -0.00380 2.00683 A3 2.18312 0.00002 0.00461 -0.00258 0.00195 2.18507 A4 2.12680 0.00000 0.00137 -0.00112 0.00021 2.12701 A5 2.12506 0.00016 -0.00028 0.00187 0.00155 2.12661 A6 2.03132 -0.00016 -0.00099 -0.00081 -0.00184 2.02948 A7 1.92246 -0.00096 -0.00179 -0.00253 -0.00438 1.91809 A8 1.91398 -0.00128 0.00160 -0.00698 -0.00540 1.90859 A9 1.93526 0.00376 -0.00046 0.01537 0.01491 1.95017 A10 1.87834 0.00055 -0.00259 0.00071 -0.00188 1.87647 A11 1.90981 -0.00076 -0.00070 0.00302 0.00234 1.91215 A12 1.90299 -0.00143 0.00389 -0.01012 -0.00620 1.89678 A13 2.08925 -0.00010 0.00140 0.00073 0.00204 2.09129 A14 2.01063 0.00009 -0.00555 0.00183 -0.00381 2.00682 A15 2.18314 0.00002 0.00460 -0.00258 0.00194 2.18508 A16 2.12685 -0.00001 0.00139 -0.00116 0.00018 2.12703 A17 2.12502 0.00017 -0.00026 0.00188 0.00158 2.12660 A18 2.03132 -0.00016 -0.00103 -0.00077 -0.00184 2.02947 A19 1.93526 0.00376 -0.00044 0.01536 0.01491 1.95016 A20 1.90982 -0.00076 -0.00070 0.00300 0.00232 1.91214 A21 1.90298 -0.00143 0.00389 -0.01011 -0.00620 1.89678 A22 1.92246 -0.00096 -0.00178 -0.00253 -0.00437 1.91809 A23 1.91398 -0.00128 0.00157 -0.00695 -0.00539 1.90859 A24 1.87835 0.00055 -0.00258 0.00069 -0.00188 1.87647 D1 -0.00560 0.00023 -0.00178 0.00991 0.00817 0.00256 D2 3.13373 0.00014 0.01599 -0.01996 -0.00394 3.12979 D3 -3.12625 0.00002 -0.02394 0.01166 -0.01231 -3.13857 D4 0.01308 -0.00007 -0.00617 -0.01821 -0.02442 -0.01134 D5 3.00422 -0.00039 0.16772 0.06448 0.23226 -3.04671 D6 0.94013 0.00029 0.17100 0.06939 0.24040 1.18053 D7 -1.16234 0.00050 0.16542 0.07674 0.24218 -0.92017 D8 -0.15748 -0.00019 0.18912 0.06279 0.25192 0.09444 D9 -2.22157 0.00049 0.19239 0.06771 0.26006 -1.96151 D10 1.95914 0.00070 0.18682 0.07506 0.26184 2.22098 D11 -1.23969 -0.00056 0.08854 0.05781 0.14632 -1.09337 D12 0.88436 0.00018 0.08559 0.06662 0.15222 1.03658 D13 2.93451 -0.00041 0.08440 0.06334 0.14771 3.08222 D14 0.88436 0.00018 0.08557 0.06664 0.15222 1.03658 D15 3.00841 0.00092 0.08262 0.07545 0.15812 -3.11665 D16 -1.22462 0.00032 0.08143 0.07217 0.15362 -1.07100 D17 2.93450 -0.00041 0.08437 0.06338 0.14773 3.08223 D18 -1.22463 0.00032 0.08142 0.07219 0.15363 -1.07101 D19 0.82552 -0.00027 0.08024 0.06891 0.14912 0.97464 D20 -0.00561 0.00023 -0.00168 0.00980 0.00815 0.00254 D21 3.13369 0.00014 0.01597 -0.01988 -0.00388 3.12981 D22 -3.12623 0.00002 -0.02381 0.01143 -0.01241 -3.13864 D23 0.01307 -0.00007 -0.00616 -0.01825 -0.02444 -0.01137 D24 -1.16235 0.00050 0.16573 0.07667 0.24241 -0.91994 D25 3.00421 -0.00039 0.16801 0.06444 0.23250 -3.04647 D26 0.94012 0.00029 0.17129 0.06934 0.24064 1.18076 D27 1.95911 0.00070 0.18708 0.07510 0.26215 2.22126 D28 -0.15752 -0.00019 0.18937 0.06287 0.25224 0.09473 D29 -2.22161 0.00049 0.19265 0.06777 0.26038 -1.96123 Item Value Threshold Converged? Maximum Force 0.003760 0.000450 NO RMS Force 0.000846 0.000300 NO Maximum Displacement 0.794148 0.001800 NO RMS Displacement 0.256335 0.001200 NO Predicted change in Energy=-4.290853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508426 0.138419 0.181427 2 1 0 -1.524766 0.282731 1.248845 3 6 0 -2.147030 0.979497 -0.601992 4 1 0 -2.689877 1.818035 -0.210117 5 1 0 -2.143470 0.872597 -1.671728 6 6 0 -0.720927 -1.059789 -0.287537 7 1 0 -0.678697 -1.072676 -1.371942 8 1 0 -1.224376 -1.968835 0.031006 9 6 0 1.508757 0.134146 -0.181451 10 1 0 1.525311 0.278386 -1.248878 11 6 0 2.149969 0.973363 0.601827 12 1 0 2.695213 1.810295 0.209850 13 1 0 2.146313 0.866480 1.671568 14 6 0 0.717896 -1.061778 0.287672 15 1 0 0.675626 -1.074398 1.372077 16 1 0 1.218785 -1.972283 -0.030748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077253 0.000000 3 C 1.314903 2.073233 0.000000 4 H 2.090512 2.417274 1.073031 0.000000 5 H 2.092003 3.043104 1.075069 1.824478 0.000000 6 C 1.508571 2.192941 2.508254 3.487783 2.770150 7 H 2.137324 3.069443 2.638226 3.708219 2.453470 8 H 2.131627 2.577386 3.153512 4.067705 3.437699 9 C 3.038930 3.357095 3.775745 4.523807 4.013103 10 H 3.356921 3.942284 3.794220 4.606230 3.740567 11 C 3.775940 3.794639 4.462445 4.979642 4.859303 12 H 4.523998 4.606646 4.979621 5.401447 5.275648 13 H 4.013441 3.741160 4.859490 5.275882 5.438741 14 C 2.531456 2.785873 3.628513 4.489325 3.970953 15 H 2.767428 2.588186 4.010339 4.711276 4.582885 16 H 3.455108 3.774854 4.513096 5.447599 4.700098 6 7 8 9 10 6 C 0.000000 7 H 1.085303 0.000000 8 H 1.086874 1.751893 0.000000 9 C 2.531447 2.767425 3.455095 0.000000 10 H 2.785762 2.588081 3.774769 1.077255 0.000000 11 C 3.628598 4.010410 4.513156 1.314901 2.073235 12 H 4.489408 4.711354 5.447659 2.090519 2.417293 13 H 3.971105 4.583008 4.700213 2.092002 3.043108 14 C 1.549542 2.169080 2.158946 1.508566 2.192930 15 H 2.169076 3.060038 2.491686 2.137320 3.069429 16 H 2.158951 2.491693 2.443944 2.131628 2.577462 11 12 13 14 15 11 C 0.000000 12 H 1.073029 0.000000 13 H 1.075074 1.824472 0.000000 14 C 2.508252 3.487785 2.770149 0.000000 15 H 2.638238 3.708229 2.453492 1.085302 0.000000 16 H 3.153425 4.067632 3.437553 1.086877 1.751896 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445478 -0.126166 0.468525 2 1 0 1.256192 -0.270339 1.519172 3 6 0 2.224134 -0.966412 -0.176960 4 1 0 2.682533 -1.804131 0.312421 5 1 0 2.426458 -0.859632 -1.227406 6 6 0 0.761349 1.070865 -0.143744 7 1 0 0.928681 1.083575 -1.215994 8 1 0 1.192789 1.980664 0.265426 9 6 0 -1.445388 -0.126249 -0.468487 10 1 0 -1.255911 -0.270626 -1.519074 11 6 0 -2.224252 -0.966299 0.176997 12 1 0 -2.682665 -1.804052 -0.312308 13 1 0 -2.426778 -0.859296 1.227386 14 6 0 -0.761303 1.070856 0.143674 15 1 0 -0.928631 1.083653 1.215923 16 1 0 -1.192772 1.980610 -0.265575 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8569329 2.1554547 1.7686018 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6741190170 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691592784 A.U. after 12 cycles Convg = 0.9445D-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 0.000295322 -0.000848717 0.001690789 2 1 -0.000540047 0.000259736 -0.000313645 3 6 0.000591208 0.000835339 -0.001187526 4 1 -0.000406834 -0.000125583 0.000138728 5 1 -0.000243147 -0.000107519 0.000291530 6 6 -0.000150936 0.000375978 -0.000689556 7 1 -0.000085866 -0.000300628 0.000179848 8 1 0.000219629 -0.000089612 0.000140787 9 6 -0.000294311 -0.000849146 -0.001697024 10 1 0.000541603 0.000259029 0.000315081 11 6 -0.000585778 0.000836662 0.001195620 12 1 0.000404776 -0.000125366 -0.000141025 13 1 0.000241911 -0.000107815 -0.000294425 14 6 0.000147422 0.000376534 0.000691100 15 1 0.000085830 -0.000301695 -0.000179240 16 1 -0.000220782 -0.000087197 -0.000141041 ------------------------------------------------------------------- Cartesian Forces: Max 0.001697024 RMS 0.000570223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000927148 RMS 0.000351706 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 5 6 DE= -3.99D-04 DEPred=-4.29D-04 R= 9.29D-01 SS= 1.41D+00 RLast= 9.74D-01 DXNew= 2.4000D+00 2.9228D+00 Trust test= 9.29D-01 RLast= 9.74D-01 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00121 0.00399 0.00658 0.01729 0.02003 Eigenvalues --- 0.03201 0.03201 0.03344 0.03537 0.04157 Eigenvalues --- 0.04718 0.05417 0.05713 0.09185 0.09962 Eigenvalues --- 0.12726 0.13001 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16093 0.21957 0.21988 Eigenvalues --- 0.22000 0.26523 0.31535 0.31982 0.34665 Eigenvalues --- 0.35395 0.35515 0.35519 0.35896 0.36448 Eigenvalues --- 0.36472 0.36798 0.36809 0.36870 0.37142 Eigenvalues --- 0.62954 0.631641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.35748734D-05. DIIS coeffs: 0.78148 0.32117 -0.39212 0.28946 Iteration 1 RMS(Cart)= 0.06252224 RMS(Int)= 0.00172024 Iteration 2 RMS(Cart)= 0.00240846 RMS(Int)= 0.00001393 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00001380 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001380 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03571 -0.00027 -0.00021 -0.00058 -0.00080 2.03492 R2 2.48481 0.00086 0.00028 0.00111 0.00139 2.48619 R3 2.85079 0.00036 0.00071 -0.00027 0.00045 2.85123 R4 2.02773 0.00016 0.00017 0.00033 0.00050 2.02823 R5 2.03159 -0.00028 -0.00048 -0.00045 -0.00093 2.03065 R6 2.05092 -0.00018 -0.00033 -0.00039 -0.00071 2.05021 R7 2.05389 0.00001 -0.00047 0.00019 -0.00028 2.05361 R8 2.92821 0.00020 0.00362 0.00001 0.00363 2.93184 R9 2.03572 -0.00027 -0.00021 -0.00059 -0.00080 2.03492 R10 2.48480 0.00087 0.00029 0.00111 0.00139 2.48620 R11 2.85078 0.00037 0.00071 -0.00026 0.00046 2.85124 R12 2.02773 0.00016 0.00016 0.00033 0.00050 2.02823 R13 2.03160 -0.00028 -0.00052 -0.00043 -0.00095 2.03064 R14 2.05092 -0.00018 -0.00033 -0.00039 -0.00071 2.05021 R15 2.05390 0.00001 -0.00047 0.00019 -0.00029 2.05361 A1 2.09129 -0.00021 -0.00079 -0.00113 -0.00194 2.08934 A2 2.00683 0.00093 0.00180 0.00408 0.00586 2.01270 A3 2.18507 -0.00072 -0.00094 -0.00296 -0.00392 2.18114 A4 2.12701 -0.00009 0.00003 -0.00060 -0.00058 2.12643 A5 2.12661 0.00008 0.00003 0.00039 0.00040 2.12701 A6 2.02948 0.00002 -0.00003 0.00030 0.00026 2.02974 A7 1.91809 -0.00009 0.00274 -0.00012 0.00261 1.92070 A8 1.90859 -0.00020 0.00072 -0.00191 -0.00119 1.90739 A9 1.95017 0.00084 0.00266 0.00164 0.00430 1.95447 A10 1.87647 0.00007 0.00022 -0.00102 -0.00077 1.87570 A11 1.91215 -0.00024 -0.00194 0.00110 -0.00081 1.91133 A12 1.89678 -0.00041 -0.00464 0.00020 -0.00443 1.89235 A13 2.09129 -0.00021 -0.00078 -0.00114 -0.00194 2.08935 A14 2.00682 0.00093 0.00181 0.00409 0.00588 2.01269 A15 2.18508 -0.00072 -0.00095 -0.00296 -0.00393 2.18114 A16 2.12703 -0.00010 0.00002 -0.00061 -0.00060 2.12643 A17 2.12660 0.00008 0.00005 0.00038 0.00041 2.12701 A18 2.02947 0.00002 -0.00003 0.00032 0.00027 2.02974 A19 1.95016 0.00084 0.00266 0.00165 0.00431 1.95448 A20 1.91214 -0.00024 -0.00194 0.00111 -0.00081 1.91133 A21 1.89678 -0.00041 -0.00464 0.00020 -0.00444 1.89235 A22 1.91809 -0.00009 0.00274 -0.00012 0.00262 1.92070 A23 1.90859 -0.00020 0.00072 -0.00191 -0.00120 1.90739 A24 1.87647 0.00007 0.00021 -0.00103 -0.00077 1.87570 D1 0.00256 -0.00030 -0.00025 -0.00645 -0.00670 -0.00414 D2 3.12979 0.00029 0.00562 0.00146 0.00708 3.13687 D3 -3.13857 -0.00041 -0.00208 -0.00345 -0.00553 3.13909 D4 -0.01134 0.00018 0.00379 0.00446 0.00825 -0.00309 D5 -3.04671 -0.00027 -0.08355 0.00292 -0.08062 -3.12733 D6 1.18053 -0.00018 -0.08589 0.00537 -0.08052 1.10001 D7 -0.92017 -0.00007 -0.08225 0.00534 -0.07691 -0.99708 D8 0.09444 -0.00016 -0.08180 0.00004 -0.08175 0.01269 D9 -1.96151 -0.00008 -0.08414 0.00249 -0.08165 -2.04316 D10 2.22098 0.00003 -0.08049 0.00246 -0.07804 2.14294 D11 -1.09337 -0.00020 -0.02263 -0.00879 -0.03142 -1.12480 D12 1.03658 0.00007 -0.01871 -0.00707 -0.02577 1.01081 D13 3.08222 -0.00021 -0.02209 -0.00757 -0.02968 3.05255 D14 1.03658 0.00007 -0.01871 -0.00708 -0.02578 1.01080 D15 -3.11665 0.00035 -0.01478 -0.00537 -0.02012 -3.13678 D16 -1.07100 0.00007 -0.01817 -0.00587 -0.02403 -1.09504 D17 3.08223 -0.00021 -0.02209 -0.00758 -0.02968 3.05255 D18 -1.07101 0.00007 -0.01816 -0.00586 -0.02403 -1.09503 D19 0.97464 -0.00021 -0.02155 -0.00636 -0.02794 0.94670 D20 0.00254 -0.00030 -0.00023 -0.00646 -0.00669 -0.00414 D21 3.12981 0.00029 0.00560 0.00146 0.00706 3.13687 D22 -3.13864 -0.00041 -0.00202 -0.00345 -0.00547 3.13907 D23 -0.01137 0.00018 0.00380 0.00448 0.00828 -0.00310 D24 -0.91994 -0.00007 -0.08232 0.00530 -0.07702 -0.99696 D25 -3.04647 -0.00027 -0.08362 0.00287 -0.08075 -3.12722 D26 1.18076 -0.00018 -0.08596 0.00532 -0.08063 1.10012 D27 2.22126 0.00003 -0.08059 0.00241 -0.07819 2.14307 D28 0.09473 -0.00016 -0.08190 -0.00002 -0.08192 0.01281 D29 -1.96123 -0.00008 -0.08423 0.00244 -0.08180 -2.04303 Item Value Threshold Converged? Maximum Force 0.000927 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.199313 0.001800 NO RMS Displacement 0.063170 0.001200 NO Predicted change in Energy=-8.254380D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520404 0.116411 0.203546 2 1 0 -1.599898 0.209232 1.273421 3 6 0 -2.098677 1.007185 -0.572999 4 1 0 -2.656866 1.831201 -0.171275 5 1 0 -2.037998 0.950548 -1.644365 6 6 0 -0.723420 -1.068375 -0.283893 7 1 0 -0.686311 -1.070957 -1.368180 8 1 0 -1.216385 -1.985314 0.027846 9 6 0 1.520735 0.112050 -0.203577 10 1 0 1.600404 0.204571 -1.273464 11 6 0 2.101660 1.001192 0.572861 12 1 0 2.662207 1.823555 0.171033 13 1 0 2.040918 0.944803 1.644231 14 6 0 0.720368 -1.070396 0.284009 15 1 0 0.683251 -1.072740 1.368297 16 1 0 1.210716 -1.988776 -0.027614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076832 0.000000 3 C 1.315637 2.072384 0.000000 4 H 2.091062 2.415597 1.073294 0.000000 5 H 2.092478 3.042196 1.074576 1.824429 0.000000 6 C 1.508807 2.196752 2.506564 3.486895 2.766776 7 H 2.139130 3.074342 2.635482 3.706506 2.447410 8 H 2.130856 2.552366 3.177185 4.084167 3.477157 9 C 3.068272 3.453884 3.746715 4.517617 3.929825 10 H 3.453806 4.090058 3.849420 4.688826 3.732562 11 C 3.746809 3.849612 4.353833 4.887353 4.696321 12 H 4.517702 4.689012 4.887336 5.330081 5.113681 13 H 3.929989 3.732841 4.696407 5.113798 5.239508 14 C 2.536936 2.828430 3.605249 4.475741 3.925739 15 H 2.761669 2.620157 3.979176 4.686100 4.535970 16 H 3.456048 3.797826 4.497256 5.437927 4.669867 6 7 8 9 10 6 C 0.000000 7 H 1.084925 0.000000 8 H 1.086726 1.750976 0.000000 9 C 2.536944 2.761677 3.456056 0.000000 10 H 2.828392 2.620116 3.797803 1.076832 0.000000 11 C 3.605303 3.979224 4.497298 1.315638 2.072386 12 H 4.475788 4.686144 5.437965 2.091062 2.415596 13 H 3.925826 4.536043 4.669937 2.092477 3.042193 14 C 1.551464 2.169902 2.157246 1.508809 2.196753 15 H 2.169902 3.060067 2.497643 2.139134 3.074345 16 H 2.157244 2.497643 2.427738 2.130855 2.552405 11 12 13 14 15 11 C 0.000000 12 H 1.073293 0.000000 13 H 1.074570 1.824422 0.000000 14 C 2.506567 3.486897 2.766781 0.000000 15 H 2.635488 3.706511 2.447422 1.084925 0.000000 16 H 3.177147 4.084134 3.477094 1.086726 1.750974 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461174 -0.104771 0.467549 2 1 0 1.351595 -0.197395 1.534779 3 6 0 2.168127 -0.994777 -0.195028 4 1 0 2.648205 -1.817961 0.298787 5 1 0 2.296542 -0.938311 -1.260408 6 6 0 0.760572 1.078834 -0.152719 7 1 0 0.914536 1.081278 -1.226661 8 1 0 1.189820 1.996503 0.240478 9 6 0 -1.461136 -0.104797 -0.467540 10 1 0 -1.351468 -0.197516 -1.534753 11 6 0 -2.168196 -0.994710 0.195050 12 1 0 -2.648278 -1.817905 -0.298740 13 1 0 -2.296707 -0.938150 1.260408 14 6 0 -0.760534 1.078831 0.152690 15 1 0 -0.914497 1.081313 1.226632 16 1 0 -1.189788 1.996484 -0.240537 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6891045 2.2075584 1.7934099 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8418310586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691661193 A.U. after 11 cycles Convg = 0.3485D-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 0.000240667 -0.000161628 -0.000261675 2 1 0.000005283 -0.000032716 -0.000005140 3 6 -0.000251146 -0.000157167 0.000022362 4 1 0.000080578 0.000059604 0.000000108 5 1 0.000040497 0.000007253 0.000008440 6 6 0.000096162 0.000293040 0.000111875 7 1 -0.000084337 0.000116289 0.000008910 8 1 -0.000011614 -0.000124084 0.000039115 9 6 -0.000241591 -0.000160727 0.000263299 10 1 -0.000005161 -0.000032791 0.000005182 11 6 0.000250742 -0.000158649 -0.000027526 12 1 -0.000080379 0.000060172 -0.000000407 13 1 -0.000041353 0.000006898 -0.000004200 14 6 -0.000094992 0.000292406 -0.000111852 15 1 0.000085075 0.000116396 -0.000009131 16 1 0.000011568 -0.000124294 -0.000039362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293040 RMS 0.000129058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000362265 RMS 0.000095046 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 6 7 DE= -6.84D-05 DEPred=-8.25D-05 R= 8.29D-01 SS= 1.41D+00 RLast= 2.90D-01 DXNew= 4.0363D+00 8.6865D-01 Trust test= 8.29D-01 RLast= 2.90D-01 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00152 0.00394 0.00658 0.01724 0.01999 Eigenvalues --- 0.03201 0.03201 0.03346 0.03689 0.04130 Eigenvalues --- 0.04680 0.05422 0.05634 0.09215 0.10015 Eigenvalues --- 0.12753 0.12985 0.15795 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16020 0.20922 0.21962 Eigenvalues --- 0.22000 0.25724 0.31535 0.32228 0.33890 Eigenvalues --- 0.35395 0.35514 0.35516 0.35752 0.36447 Eigenvalues --- 0.36450 0.36795 0.36801 0.36864 0.36981 Eigenvalues --- 0.62952 0.630031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.59761968D-06. DIIS coeffs: 0.93741 0.13540 -0.13572 0.08482 -0.02191 Iteration 1 RMS(Cart)= 0.01881004 RMS(Int)= 0.00013108 Iteration 2 RMS(Cart)= 0.00018648 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03492 -0.00001 0.00005 -0.00009 -0.00004 2.03488 R2 2.48619 -0.00002 -0.00012 0.00014 0.00002 2.48621 R3 2.85123 -0.00036 -0.00006 -0.00083 -0.00089 2.85034 R4 2.02823 0.00000 -0.00006 0.00006 0.00000 2.02823 R5 2.03065 -0.00001 0.00012 -0.00011 0.00001 2.03066 R6 2.05021 -0.00001 0.00012 -0.00011 0.00001 2.05022 R7 2.05361 0.00012 0.00010 0.00032 0.00042 2.05403 R8 2.93184 -0.00008 -0.00077 -0.00044 -0.00121 2.93063 R9 2.03492 -0.00001 0.00005 -0.00009 -0.00004 2.03488 R10 2.48620 -0.00002 -0.00013 0.00014 0.00001 2.48621 R11 2.85124 -0.00036 -0.00006 -0.00084 -0.00089 2.85034 R12 2.02823 0.00000 -0.00006 0.00006 0.00000 2.02823 R13 2.03064 0.00000 0.00012 -0.00010 0.00001 2.03066 R14 2.05021 -0.00001 0.00012 -0.00011 0.00001 2.05022 R15 2.05361 0.00012 0.00010 0.00032 0.00042 2.05404 A1 2.08934 0.00001 0.00025 -0.00011 0.00014 2.08948 A2 2.01270 -0.00005 -0.00053 0.00041 -0.00012 2.01257 A3 2.18114 0.00003 0.00028 -0.00030 -0.00002 2.18113 A4 2.12643 0.00002 0.00001 0.00008 0.00009 2.12652 A5 2.12701 -0.00003 0.00007 -0.00019 -0.00011 2.12690 A6 2.02974 0.00001 -0.00010 0.00011 0.00002 2.02976 A7 1.92070 -0.00018 -0.00053 -0.00082 -0.00136 1.91934 A8 1.90739 -0.00001 -0.00034 0.00058 0.00025 1.90764 A9 1.95447 0.00022 0.00049 0.00013 0.00062 1.95509 A10 1.87570 0.00005 0.00000 0.00000 0.00000 1.87570 A11 1.91133 0.00007 0.00033 0.00057 0.00089 1.91222 A12 1.89235 -0.00015 0.00006 -0.00046 -0.00040 1.89195 A13 2.08935 0.00001 0.00025 -0.00011 0.00014 2.08948 A14 2.01269 -0.00005 -0.00054 0.00041 -0.00012 2.01257 A15 2.18114 0.00003 0.00028 -0.00030 -0.00002 2.18113 A16 2.12643 0.00002 0.00001 0.00008 0.00009 2.12652 A17 2.12701 -0.00003 0.00007 -0.00019 -0.00011 2.12690 A18 2.02974 0.00001 -0.00010 0.00011 0.00002 2.02976 A19 1.95448 0.00022 0.00048 0.00013 0.00061 1.95509 A20 1.91133 0.00007 0.00032 0.00057 0.00089 1.91222 A21 1.89235 -0.00015 0.00006 -0.00045 -0.00039 1.89195 A22 1.92070 -0.00018 -0.00053 -0.00083 -0.00137 1.91934 A23 1.90739 -0.00001 -0.00034 0.00058 0.00024 1.90763 A24 1.87570 0.00005 0.00000 0.00001 0.00000 1.87570 D1 -0.00414 0.00010 0.00098 0.00130 0.00228 -0.00186 D2 3.13687 -0.00001 -0.00149 0.00188 0.00039 3.13726 D3 3.13909 0.00007 0.00044 -0.00088 -0.00043 3.13866 D4 -0.00309 -0.00005 -0.00202 -0.00030 -0.00232 -0.00541 D5 -3.12733 -0.00003 0.01884 -0.00059 0.01824 -3.10909 D6 1.10001 0.00002 0.01936 -0.00046 0.01889 1.11890 D7 -0.99708 0.00008 0.01919 -0.00036 0.01883 -0.97824 D8 0.01269 0.00000 0.01934 0.00150 0.02085 0.03354 D9 -2.04316 0.00006 0.01987 0.00164 0.02150 -2.02166 D10 2.14294 0.00011 0.01970 0.00174 0.02144 2.16438 D11 -1.12480 0.00003 0.00942 -0.00162 0.00780 -1.11700 D12 1.01081 0.00000 0.00929 -0.00219 0.00710 1.01791 D13 3.05255 0.00000 0.00949 -0.00212 0.00737 3.05992 D14 1.01080 0.00000 0.00929 -0.00218 0.00710 1.01791 D15 -3.13678 -0.00003 0.00915 -0.00275 0.00640 -3.13037 D16 -1.09504 -0.00003 0.00935 -0.00268 0.00668 -1.08836 D17 3.05255 0.00000 0.00949 -0.00212 0.00737 3.05992 D18 -1.09503 -0.00003 0.00935 -0.00269 0.00667 -1.08836 D19 0.94670 -0.00002 0.00956 -0.00262 0.00695 0.95365 D20 -0.00414 0.00010 0.00097 0.00132 0.00229 -0.00186 D21 3.13687 -0.00002 -0.00148 0.00186 0.00038 3.13725 D22 3.13907 0.00007 0.00043 -0.00085 -0.00042 3.13865 D23 -0.00310 -0.00005 -0.00202 -0.00031 -0.00233 -0.00542 D24 -0.99696 0.00008 0.01921 -0.00039 0.01882 -0.97815 D25 -3.12722 -0.00003 0.01885 -0.00063 0.01822 -3.10900 D26 1.10012 0.00002 0.01937 -0.00049 0.01888 1.11900 D27 2.14307 0.00011 0.01973 0.00169 0.02142 2.16448 D28 0.01281 0.00000 0.01937 0.00145 0.02083 0.03364 D29 -2.04303 0.00006 0.01989 0.00159 0.02148 -2.02155 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.059702 0.001800 NO RMS Displacement 0.018764 0.001200 NO Predicted change in Energy=-4.957748D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518943 0.122987 0.198264 2 1 0 -1.583706 0.230051 1.267781 3 6 0 -2.115097 0.998480 -0.582144 4 1 0 -2.672054 1.825050 -0.183972 5 1 0 -2.069591 0.927011 -1.653378 6 6 0 -0.723026 -1.064033 -0.283997 7 1 0 -0.686559 -1.069887 -1.368298 8 1 0 -1.216996 -1.979641 0.030825 9 6 0 1.519303 0.118620 -0.198295 10 1 0 1.584297 0.225419 -1.267824 11 6 0 2.118049 0.992437 0.582007 12 1 0 2.677367 1.817363 0.183734 13 1 0 2.072410 0.921183 1.653248 14 6 0 0.719992 -1.066060 0.284110 15 1 0 0.683509 -1.071676 1.368413 16 1 0 1.211346 -1.983113 -0.030599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076812 0.000000 3 C 1.315646 2.072458 0.000000 4 H 2.091121 2.415804 1.073294 0.000000 5 H 2.092426 3.042205 1.074580 1.824442 0.000000 6 C 1.508336 2.196233 2.506135 3.486477 2.766352 7 H 2.137740 3.073049 2.633800 3.704792 2.445742 8 H 2.130787 2.558764 3.170413 4.079094 3.465845 9 C 3.064019 3.433724 3.759036 4.525437 3.956125 10 H 3.433657 4.057777 3.841001 4.674406 3.740559 11 C 3.759110 3.841159 4.390308 4.921895 4.747374 12 H 4.525498 4.674554 4.921874 5.362049 5.167332 13 H 3.956249 3.740779 4.747437 5.167426 5.299999 14 C 2.536539 2.820379 3.612540 4.481472 3.938016 15 H 2.765368 2.616273 3.990289 4.696884 4.550333 16 H 3.455794 3.794233 4.501035 5.441179 4.676193 6 7 8 9 10 6 C 0.000000 7 H 1.084930 0.000000 8 H 1.086948 1.751160 0.000000 9 C 2.536543 2.765372 3.455796 0.000000 10 H 2.820344 2.616237 3.794209 1.076812 0.000000 11 C 3.612580 3.990325 4.501063 1.315646 2.072458 12 H 4.481505 4.696915 5.441202 2.091121 2.415804 13 H 3.938078 4.550386 4.676240 2.092426 3.042204 14 C 1.550822 2.169989 2.156550 1.508336 2.196233 15 H 2.169990 3.060502 2.495087 2.137739 3.073047 16 H 2.156551 2.495088 2.429121 2.130784 2.558795 11 12 13 14 15 11 C 0.000000 12 H 1.073294 0.000000 13 H 1.074578 1.824440 0.000000 14 C 2.506135 3.486476 2.766352 0.000000 15 H 2.633800 3.704791 2.445744 1.084930 0.000000 16 H 3.170378 4.079065 3.465791 1.086949 1.751160 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458518 -0.110871 0.468859 2 1 0 1.329588 -0.217763 1.532568 3 6 0 2.186800 -0.985564 -0.191019 4 1 0 2.664020 -1.811305 0.301297 5 1 0 2.335031 -0.914240 -1.252933 6 6 0 0.760905 1.074970 -0.149360 7 1 0 0.920473 1.080692 -1.222477 8 1 0 1.188756 1.991309 0.249040 9 6 0 -1.458487 -0.110895 -0.468851 10 1 0 -1.329483 -0.217867 -1.532542 11 6 0 -2.186852 -0.985514 0.191036 12 1 0 -2.664065 -1.811271 -0.301258 13 1 0 -2.335153 -0.914115 1.252934 14 6 0 -0.760880 1.074966 0.149336 15 1 0 -0.920449 1.080715 1.222453 16 1 0 -1.188742 1.991290 -0.249089 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7450978 2.1873886 1.7843306 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7519573108 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691666801 A.U. after 10 cycles Convg = 0.2385D-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 -0.000041895 -0.000065674 -0.000000619 2 1 0.000002687 0.000032507 0.000002114 3 6 -0.000050591 0.000004493 0.000017047 4 1 0.000011512 -0.000001499 0.000001463 5 1 0.000023740 0.000011637 -0.000008872 6 6 0.000000280 0.000046552 0.000054078 7 1 0.000026778 -0.000020833 -0.000004240 8 1 0.000002901 -0.000006967 -0.000005450 9 6 0.000041660 -0.000065358 0.000001017 10 1 -0.000002178 0.000032379 -0.000002082 11 6 0.000049570 0.000004929 -0.000018965 12 1 -0.000011142 -0.000001563 -0.000001505 13 1 -0.000023601 0.000011297 0.000010306 14 6 0.000000319 0.000046133 -0.000053868 15 1 -0.000026749 -0.000020934 0.000004216 16 1 -0.000003291 -0.000007100 0.000005361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065674 RMS 0.000026766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000095535 RMS 0.000024324 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 6 7 8 DE= -5.61D-06 DEPred=-4.96D-06 R= 1.13D+00 SS= 1.41D+00 RLast= 7.27D-02 DXNew= 4.0363D+00 2.1795D-01 Trust test= 1.13D+00 RLast= 7.27D-02 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00155 0.00373 0.00658 0.01724 0.02035 Eigenvalues --- 0.03201 0.03201 0.03370 0.03593 0.04127 Eigenvalues --- 0.04666 0.05420 0.05612 0.09222 0.10088 Eigenvalues --- 0.12757 0.13043 0.15769 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16021 0.20720 0.21963 Eigenvalues --- 0.22000 0.24595 0.31304 0.31535 0.33923 Eigenvalues --- 0.35395 0.35515 0.35519 0.35854 0.36448 Eigenvalues --- 0.36479 0.36797 0.36803 0.36864 0.36980 Eigenvalues --- 0.62951 0.629941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.03272420D-07. DIIS coeffs: 0.88321 0.10526 0.02328 -0.04865 0.03691 Iteration 1 RMS(Cart)= 0.00270278 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03488 0.00001 0.00000 0.00001 0.00001 2.03489 R2 2.48621 0.00001 0.00000 0.00003 0.00003 2.48624 R3 2.85034 0.00002 0.00005 -0.00003 0.00001 2.85036 R4 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02822 R5 2.03066 0.00001 0.00001 0.00001 0.00001 2.03067 R6 2.05022 0.00001 0.00000 0.00000 0.00000 2.05022 R7 2.05403 0.00000 -0.00004 0.00005 0.00001 2.05404 R8 2.93063 0.00000 0.00011 -0.00008 0.00003 2.93066 R9 2.03488 0.00001 0.00000 0.00001 0.00001 2.03489 R10 2.48621 0.00001 0.00000 0.00003 0.00003 2.48624 R11 2.85034 0.00002 0.00005 -0.00003 0.00002 2.85036 R12 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02822 R13 2.03066 0.00001 0.00001 0.00001 0.00001 2.03067 R14 2.05022 0.00001 0.00000 0.00000 0.00000 2.05022 R15 2.05404 0.00000 -0.00004 0.00005 0.00001 2.05404 A1 2.08948 -0.00003 0.00000 -0.00018 -0.00018 2.08931 A2 2.01257 0.00002 0.00002 0.00015 0.00018 2.01275 A3 2.18113 0.00002 -0.00003 0.00003 0.00000 2.18113 A4 2.12652 0.00000 -0.00003 0.00001 -0.00001 2.12651 A5 2.12690 0.00000 0.00004 -0.00006 -0.00002 2.12688 A6 2.02976 0.00000 -0.00001 0.00005 0.00004 2.02980 A7 1.91934 0.00000 0.00013 0.00011 0.00024 1.91958 A8 1.90764 -0.00004 -0.00012 0.00007 -0.00005 1.90759 A9 1.95509 0.00010 0.00013 0.00011 0.00025 1.95533 A10 1.87570 0.00001 0.00004 -0.00014 -0.00010 1.87560 A11 1.91222 -0.00005 -0.00007 -0.00020 -0.00027 1.91195 A12 1.89195 -0.00003 -0.00012 0.00004 -0.00008 1.89187 A13 2.08948 -0.00003 0.00000 -0.00018 -0.00018 2.08931 A14 2.01257 0.00002 0.00002 0.00015 0.00018 2.01275 A15 2.18113 0.00002 -0.00003 0.00003 0.00000 2.18113 A16 2.12652 0.00000 -0.00003 0.00002 -0.00001 2.12651 A17 2.12690 0.00000 0.00004 -0.00006 -0.00003 2.12688 A18 2.02976 0.00000 -0.00001 0.00005 0.00004 2.02980 A19 1.95509 0.00010 0.00013 0.00011 0.00024 1.95533 A20 1.91222 -0.00005 -0.00007 -0.00020 -0.00027 1.91195 A21 1.89195 -0.00003 -0.00012 0.00004 -0.00008 1.89187 A22 1.91934 0.00000 0.00013 0.00011 0.00024 1.91958 A23 1.90763 -0.00004 -0.00011 0.00007 -0.00005 1.90759 A24 1.87570 0.00001 0.00004 -0.00014 -0.00010 1.87560 D1 -0.00186 0.00000 -0.00004 -0.00012 -0.00016 -0.00202 D2 3.13726 -0.00003 -0.00044 -0.00045 -0.00089 3.13637 D3 3.13866 0.00001 0.00039 0.00023 0.00062 3.13928 D4 -0.00541 -0.00002 -0.00001 -0.00010 -0.00011 -0.00551 D5 -3.10909 0.00000 -0.00222 0.00043 -0.00179 -3.11088 D6 1.11890 0.00001 -0.00228 0.00049 -0.00178 1.11712 D7 -0.97824 0.00000 -0.00213 0.00033 -0.00181 -0.98005 D8 0.03354 -0.00001 -0.00264 0.00010 -0.00254 0.03099 D9 -2.02166 0.00000 -0.00270 0.00016 -0.00253 -2.02419 D10 2.16438 -0.00001 -0.00255 -0.00001 -0.00256 2.16183 D11 -1.11700 -0.00003 -0.00050 -0.00222 -0.00272 -1.11972 D12 1.01791 0.00000 -0.00029 -0.00215 -0.00244 1.01547 D13 3.05992 -0.00003 -0.00036 -0.00240 -0.00276 3.05716 D14 1.01791 0.00000 -0.00029 -0.00215 -0.00244 1.01547 D15 -3.13037 0.00004 -0.00008 -0.00208 -0.00216 -3.13254 D16 -1.08836 0.00000 -0.00015 -0.00233 -0.00248 -1.09084 D17 3.05992 -0.00003 -0.00036 -0.00240 -0.00276 3.05716 D18 -1.08836 0.00000 -0.00015 -0.00233 -0.00248 -1.09084 D19 0.95365 -0.00003 -0.00022 -0.00258 -0.00280 0.95085 D20 -0.00186 0.00000 -0.00004 -0.00012 -0.00016 -0.00202 D21 3.13725 -0.00003 -0.00044 -0.00044 -0.00088 3.13637 D22 3.13865 0.00001 0.00039 0.00022 0.00061 3.13926 D23 -0.00542 -0.00002 -0.00001 -0.00009 -0.00010 -0.00552 D24 -0.97815 0.00000 -0.00213 0.00029 -0.00184 -0.97999 D25 -3.10900 0.00000 -0.00222 0.00040 -0.00183 -3.11082 D26 1.11900 0.00001 -0.00228 0.00046 -0.00182 1.11719 D27 2.16448 -0.00001 -0.00255 -0.00004 -0.00258 2.16190 D28 0.03364 -0.00001 -0.00264 0.00007 -0.00257 0.03106 D29 -2.02155 0.00000 -0.00269 0.00013 -0.00256 -2.02411 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.007306 0.001800 NO RMS Displacement 0.002704 0.001200 NO Predicted change in Energy=-1.826877D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519906 0.121747 0.199036 2 1 0 -1.586823 0.226669 1.268636 3 6 0 -2.114009 0.999306 -0.580639 4 1 0 -2.671378 1.825244 -0.181749 5 1 0 -2.065746 0.930583 -1.651938 6 6 0 -0.722933 -1.064157 -0.284255 7 1 0 -0.685787 -1.068904 -1.368539 8 1 0 -1.216476 -1.980454 0.029244 9 6 0 1.520271 0.117369 -0.199065 10 1 0 1.587438 0.222006 -1.268678 11 6 0 2.116950 0.993270 0.580505 12 1 0 2.676690 1.817556 0.181518 13 1 0 2.068544 0.924778 1.651812 14 6 0 0.719902 -1.066189 0.284365 15 1 0 0.682742 -1.070700 1.368650 16 1 0 1.210819 -1.983933 -0.029023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076816 0.000000 3 C 1.315660 2.072368 0.000000 4 H 2.091121 2.415640 1.073288 0.000000 5 H 2.092430 3.042140 1.074586 1.824463 0.000000 6 C 1.508344 2.196362 2.506155 3.486485 2.766350 7 H 2.137918 3.073283 2.634027 3.705015 2.445926 8 H 2.130762 2.558250 3.171197 4.079779 3.467242 9 C 3.066133 3.438041 3.759175 4.526262 3.953691 10 H 3.437997 4.063732 3.844256 4.678600 3.740953 11 C 3.759228 3.844364 4.387403 4.919482 4.741591 12 H 4.526311 4.678706 4.919473 5.360397 5.161297 13 H 3.953781 3.741107 4.741639 5.161360 5.292179 14 C 2.536771 2.821568 3.611862 4.480895 3.936522 15 H 2.764342 2.616122 3.988291 4.694715 4.547887 16 H 3.455829 3.794401 4.500941 5.441011 4.675910 6 7 8 9 10 6 C 0.000000 7 H 1.084931 0.000000 8 H 1.086953 1.751100 0.000000 9 C 2.536774 2.764345 3.455831 0.000000 10 H 2.821546 2.616099 3.794386 1.076816 0.000000 11 C 3.611891 3.988317 4.500962 1.315660 2.072368 12 H 4.480921 4.694740 5.441030 2.091121 2.415640 13 H 3.936567 4.547925 4.675944 2.092430 3.042140 14 C 1.550840 2.169806 2.156508 1.508344 2.196362 15 H 2.169806 3.060241 2.495734 2.137918 3.073282 16 H 2.156508 2.495735 2.427996 2.130762 2.558272 11 12 13 14 15 11 C 0.000000 12 H 1.073288 0.000000 13 H 1.074585 1.824462 0.000000 14 C 2.506155 3.486485 2.766351 0.000000 15 H 2.634027 3.705015 2.445928 1.084931 0.000000 16 H 3.171173 4.079758 3.467204 1.086953 1.751099 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459708 -0.109747 0.468596 2 1 0 1.333751 -0.214499 1.532876 3 6 0 2.185306 -0.986504 -0.191529 4 1 0 2.663205 -1.811613 0.301172 5 1 0 2.329970 -0.917924 -1.254122 6 6 0 0.760735 1.074977 -0.150248 7 1 0 0.918755 1.079597 -1.223600 8 1 0 1.188727 1.992005 0.246427 9 6 0 -1.459685 -0.109764 -0.468589 10 1 0 -1.333679 -0.214571 -1.532859 11 6 0 -2.185343 -0.986468 0.191541 12 1 0 -2.663245 -1.811585 -0.301145 13 1 0 -2.330058 -0.917834 1.254122 14 6 0 -0.760717 1.074975 0.150231 15 1 0 -0.918737 1.079615 1.223582 16 1 0 -1.188715 1.991992 -0.246461 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7405702 2.1883807 1.7847571 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7503660574 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691666975 A.U. after 9 cycles Convg = 0.2311D-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 0.000019059 -0.000001839 -0.000038278 2 1 -0.000007499 -0.000008923 0.000005294 3 6 0.000000470 0.000005267 0.000010958 4 1 -0.000004788 -0.000005988 0.000000910 5 1 -0.000006198 -0.000003409 -0.000002299 6 6 -0.000005506 0.000014751 0.000019582 7 1 -0.000008422 0.000001869 -0.000007445 8 1 0.000004021 -0.000001620 0.000001308 9 6 -0.000018811 -0.000001858 0.000038479 10 1 0.000007570 -0.000009004 -0.000005274 11 6 -0.000000479 0.000005096 -0.000011902 12 1 0.000004640 -0.000005836 -0.000000937 13 1 0.000006041 -0.000003467 0.000003049 14 6 0.000005538 0.000014721 -0.000019457 15 1 0.000008518 0.000001770 0.000007444 16 1 -0.000004154 -0.000001531 -0.000001432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038479 RMS 0.000011278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000036622 RMS 0.000010964 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 6 7 8 9 DE= -1.74D-07 DEPred=-1.83D-07 R= 9.52D-01 Trust test= 9.52D-01 RLast= 1.10D-02 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00147 0.00371 0.00658 0.01724 0.02154 Eigenvalues --- 0.03201 0.03201 0.03273 0.04125 0.04398 Eigenvalues --- 0.04646 0.05372 0.05420 0.09224 0.10069 Eigenvalues --- 0.12758 0.13183 0.15610 0.15980 0.16000 Eigenvalues --- 0.16000 0.16000 0.16062 0.20651 0.21963 Eigenvalues --- 0.22000 0.22819 0.31055 0.31535 0.33460 Eigenvalues --- 0.35395 0.35515 0.35525 0.35701 0.36435 Eigenvalues --- 0.36448 0.36797 0.36803 0.36863 0.36981 Eigenvalues --- 0.62953 0.630301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.09969350D-08. DIIS coeffs: 0.97116 0.09970 -0.05457 -0.01208 -0.00420 Iteration 1 RMS(Cart)= 0.00137676 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03489 0.00000 -0.00001 0.00003 0.00001 2.03490 R2 2.48624 0.00000 0.00002 -0.00002 0.00000 2.48624 R3 2.85036 -0.00002 -0.00005 -0.00003 -0.00007 2.85028 R4 2.02822 0.00000 0.00001 -0.00001 -0.00001 2.02821 R5 2.03067 0.00000 -0.00001 0.00002 0.00001 2.03069 R6 2.05022 0.00001 0.00000 0.00003 0.00002 2.05025 R7 2.05404 0.00000 0.00003 -0.00001 0.00002 2.05406 R8 2.93066 0.00001 -0.00006 0.00000 -0.00006 2.93060 R9 2.03489 0.00000 -0.00002 0.00003 0.00001 2.03490 R10 2.48624 0.00000 0.00002 -0.00002 0.00000 2.48624 R11 2.85036 -0.00002 -0.00005 -0.00003 -0.00007 2.85028 R12 2.02822 0.00000 0.00001 -0.00001 -0.00001 2.02821 R13 2.03067 0.00000 -0.00001 0.00003 0.00001 2.03069 R14 2.05022 0.00001 0.00000 0.00003 0.00002 2.05025 R15 2.05404 0.00000 0.00003 -0.00001 0.00002 2.05406 A1 2.08931 -0.00001 -0.00001 -0.00003 -0.00004 2.08927 A2 2.01275 -0.00001 0.00007 -0.00009 -0.00003 2.01273 A3 2.18113 0.00002 -0.00006 0.00012 0.00006 2.18119 A4 2.12651 0.00000 0.00000 -0.00002 -0.00002 2.12649 A5 2.12688 0.00000 0.00001 0.00001 0.00001 2.12689 A6 2.02980 0.00000 0.00000 0.00001 0.00001 2.02980 A7 1.91958 -0.00002 -0.00008 0.00003 -0.00005 1.91952 A8 1.90759 -0.00001 -0.00002 -0.00003 -0.00005 1.90754 A9 1.95533 0.00004 0.00017 0.00001 0.00018 1.95551 A10 1.87560 0.00000 -0.00002 -0.00003 -0.00004 1.87555 A11 1.91195 0.00000 0.00007 -0.00001 0.00006 1.91201 A12 1.89187 -0.00002 -0.00012 0.00002 -0.00010 1.89176 A13 2.08931 -0.00001 -0.00001 -0.00003 -0.00004 2.08927 A14 2.01275 -0.00001 0.00007 -0.00009 -0.00003 2.01273 A15 2.18113 0.00002 -0.00006 0.00012 0.00006 2.18119 A16 2.12651 0.00000 0.00000 -0.00002 -0.00002 2.12649 A17 2.12688 0.00000 0.00001 0.00001 0.00001 2.12689 A18 2.02980 0.00000 0.00000 0.00001 0.00001 2.02980 A19 1.95533 0.00004 0.00017 0.00001 0.00018 1.95551 A20 1.91195 0.00000 0.00007 -0.00001 0.00006 1.91201 A21 1.89187 -0.00002 -0.00012 0.00002 -0.00010 1.89176 A22 1.91958 -0.00002 -0.00008 0.00003 -0.00005 1.91952 A23 1.90759 -0.00001 -0.00002 -0.00002 -0.00005 1.90754 A24 1.87560 0.00000 -0.00002 -0.00003 -0.00004 1.87555 D1 -0.00202 0.00000 0.00009 -0.00006 0.00003 -0.00199 D2 3.13637 0.00001 0.00015 0.00008 0.00024 3.13661 D3 3.13928 -0.00001 -0.00019 -0.00023 -0.00042 3.13886 D4 -0.00551 0.00000 -0.00013 -0.00008 -0.00021 -0.00573 D5 -3.11088 -0.00001 0.00101 -0.00009 0.00091 -3.10997 D6 1.11712 0.00000 0.00109 -0.00006 0.00102 1.11815 D7 -0.98005 0.00000 0.00115 -0.00008 0.00107 -0.97898 D8 0.03099 0.00000 0.00128 0.00007 0.00135 0.03234 D9 -2.02419 0.00001 0.00136 0.00010 0.00146 -2.02273 D10 2.16183 0.00001 0.00142 0.00008 0.00151 2.16333 D11 -1.11972 -0.00001 0.00073 -0.00049 0.00024 -1.11947 D12 1.01547 0.00000 0.00079 -0.00045 0.00034 1.01581 D13 3.05716 -0.00001 0.00074 -0.00048 0.00026 3.05742 D14 1.01547 0.00000 0.00079 -0.00045 0.00034 1.01581 D15 -3.13254 0.00001 0.00085 -0.00041 0.00044 -3.13210 D16 -1.09084 0.00000 0.00080 -0.00044 0.00036 -1.09048 D17 3.05716 -0.00001 0.00074 -0.00048 0.00026 3.05742 D18 -1.09084 0.00000 0.00080 -0.00044 0.00036 -1.09048 D19 0.95085 0.00000 0.00074 -0.00046 0.00028 0.95113 D20 -0.00202 0.00000 0.00009 -0.00006 0.00003 -0.00199 D21 3.13637 0.00001 0.00015 0.00008 0.00023 3.13661 D22 3.13926 -0.00001 -0.00019 -0.00023 -0.00041 3.13885 D23 -0.00552 0.00000 -0.00013 -0.00008 -0.00021 -0.00574 D24 -0.97999 0.00000 0.00115 -0.00010 0.00105 -0.97893 D25 -3.11082 -0.00001 0.00101 -0.00011 0.00089 -3.10993 D26 1.11719 0.00000 0.00109 -0.00009 0.00100 1.11819 D27 2.16190 0.00001 0.00142 0.00006 0.00148 2.16338 D28 0.03106 0.00000 0.00128 0.00004 0.00132 0.03238 D29 -2.02411 0.00001 0.00136 0.00007 0.00143 -2.02268 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004503 0.001800 NO RMS Displacement 0.001377 0.001200 NO Predicted change in Energy=-3.752199D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520039 0.122195 0.198633 2 1 0 -1.586269 0.227853 1.268210 3 6 0 -2.115464 0.998701 -0.581220 4 1 0 -2.673201 1.824457 -0.182481 5 1 0 -2.068129 0.929149 -1.652514 6 6 0 -0.722894 -1.063685 -0.284307 7 1 0 -0.685727 -1.068656 -1.368602 8 1 0 -1.216421 -1.979954 0.029329 9 6 0 1.520416 0.117807 -0.198663 10 1 0 1.586917 0.223173 -1.268252 11 6 0 2.118396 0.992662 0.581089 12 1 0 2.678505 1.816765 0.182255 13 1 0 2.070894 0.923349 1.652391 14 6 0 0.719867 -1.065723 0.284414 15 1 0 0.682687 -1.070461 1.368710 16 1 0 1.210762 -1.983442 -0.029114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076822 0.000000 3 C 1.315661 2.072353 0.000000 4 H 2.091107 2.415590 1.073284 0.000000 5 H 2.092445 3.042143 1.074592 1.824468 0.000000 6 C 1.508305 2.196315 2.506161 3.486465 2.766413 7 H 2.137857 3.073222 2.634024 3.705002 2.445991 8 H 2.130700 2.558521 3.170715 4.079292 3.466538 9 C 3.066306 3.437342 3.760578 4.527620 3.955960 10 H 3.437313 4.062360 3.844616 4.678848 3.742382 11 C 3.760611 3.844686 4.390508 4.922837 4.745525 12 H 4.527650 4.678915 4.922831 5.364127 5.165731 13 H 3.956016 3.742480 4.745554 5.165771 5.296597 14 C 2.536866 2.821251 3.612515 4.481523 3.937529 15 H 2.764690 2.616081 3.989148 4.695608 4.548981 16 H 3.455843 3.794240 4.501308 5.441396 4.676510 6 7 8 9 10 6 C 0.000000 7 H 1.084943 0.000000 8 H 1.086961 1.751088 0.000000 9 C 2.536868 2.764692 3.455844 0.000000 10 H 2.821236 2.616066 3.794231 1.076822 0.000000 11 C 3.612534 3.989164 4.501321 1.315661 2.072352 12 H 4.481539 4.695623 5.441407 2.091107 2.415589 13 H 3.937557 4.549005 4.676531 2.092445 3.042143 14 C 1.550808 2.169831 2.156409 1.508306 2.196315 15 H 2.169831 3.060300 2.495542 2.137856 3.073221 16 H 2.156409 2.495542 2.427889 2.130699 2.558535 11 12 13 14 15 11 C 0.000000 12 H 1.073284 0.000000 13 H 1.074592 1.824468 0.000000 14 C 2.506162 3.486465 2.766413 0.000000 15 H 2.634024 3.705003 2.445992 1.084943 0.000000 16 H 3.170700 4.079279 3.466514 1.086962 1.751088 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459793 -0.110127 0.468598 2 1 0 1.332893 -0.215621 1.532700 3 6 0 2.186893 -0.985825 -0.191282 4 1 0 2.665057 -1.810753 0.301455 5 1 0 2.332741 -0.916410 -1.253666 6 6 0 0.760743 1.074575 -0.150107 7 1 0 0.919020 1.079423 -1.223432 8 1 0 1.188590 1.991573 0.246815 9 6 0 -1.459779 -0.110138 -0.468594 10 1 0 -1.332846 -0.215667 -1.532689 11 6 0 -2.186916 -0.985802 0.191290 12 1 0 -2.665081 -1.810736 -0.301437 13 1 0 -2.332795 -0.916353 1.253667 14 6 0 -0.760732 1.074574 0.150096 15 1 0 -0.919009 1.079434 1.223421 16 1 0 -1.188583 1.991565 -0.246837 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7452930 2.1864178 1.7838223 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7374061003 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691667019 A.U. after 7 cycles Convg = 0.8597D-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 -0.000003109 0.000003626 -0.000007257 2 1 -0.000000571 -0.000002757 0.000002224 3 6 -0.000000065 -0.000001980 0.000001909 4 1 0.000000207 0.000000771 0.000000677 5 1 -0.000000616 0.000000269 0.000001491 6 6 -0.000000396 -0.000000814 -0.000000564 7 1 -0.000000111 -0.000001062 -0.000000693 8 1 0.000000160 0.000002042 -0.000000374 9 6 0.000003059 0.000003543 0.000007278 10 1 0.000000698 -0.000002878 -0.000002242 11 6 -0.000000063 -0.000001860 -0.000001898 12 1 -0.000000253 0.000000787 -0.000000641 13 1 0.000000673 0.000000244 -0.000001524 14 6 0.000000436 -0.000000897 0.000000611 15 1 0.000000180 -0.000001103 0.000000691 16 1 -0.000000229 0.000002069 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007278 RMS 0.000002111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000007622 RMS 0.000002302 Search for a local minimum. Step number 10 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 6 7 8 9 10 DE= -4.42D-08 DEPred=-3.75D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 4.45D-03 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00162 0.00339 0.00658 0.01724 0.02059 Eigenvalues --- 0.03201 0.03201 0.03331 0.04124 0.04428 Eigenvalues --- 0.04782 0.05420 0.05437 0.09225 0.10130 Eigenvalues --- 0.12759 0.13200 0.15878 0.15966 0.16000 Eigenvalues --- 0.16000 0.16000 0.16090 0.20528 0.21619 Eigenvalues --- 0.21963 0.22000 0.30292 0.31535 0.33416 Eigenvalues --- 0.35395 0.35471 0.35515 0.35670 0.36370 Eigenvalues --- 0.36448 0.36798 0.36807 0.36864 0.37011 Eigenvalues --- 0.62928 0.629631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.15716 -0.08947 -0.08309 0.01420 0.00120 Iteration 1 RMS(Cart)= 0.00044504 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03490 0.00000 0.00000 0.00000 0.00001 2.03491 R2 2.48624 0.00000 0.00000 -0.00001 -0.00001 2.48623 R3 2.85028 0.00000 0.00000 -0.00001 -0.00001 2.85027 R4 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R5 2.03069 0.00000 0.00000 -0.00001 0.00000 2.03068 R6 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R7 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R8 2.93060 0.00001 0.00001 0.00001 0.00002 2.93062 R9 2.03490 0.00000 0.00000 0.00000 0.00001 2.03491 R10 2.48624 0.00000 0.00000 -0.00001 -0.00001 2.48623 R11 2.85028 0.00000 0.00000 -0.00001 -0.00001 2.85027 R12 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R13 2.03069 0.00000 0.00000 -0.00001 0.00000 2.03068 R14 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R15 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 A1 2.08927 0.00000 -0.00002 0.00001 0.00000 2.08927 A2 2.01273 -0.00001 0.00000 -0.00004 -0.00003 2.01269 A3 2.18119 0.00001 0.00001 0.00002 0.00004 2.18123 A4 2.12649 0.00000 0.00000 0.00000 -0.00001 2.12648 A5 2.12689 0.00000 0.00000 0.00000 0.00000 2.12690 A6 2.02980 0.00000 0.00000 0.00000 0.00000 2.02981 A7 1.91952 0.00000 0.00003 0.00000 0.00002 1.91955 A8 1.90754 0.00000 -0.00001 -0.00002 -0.00003 1.90751 A9 1.95551 0.00000 0.00003 -0.00003 0.00000 1.95551 A10 1.87555 0.00000 -0.00001 0.00001 0.00000 1.87555 A11 1.91201 0.00000 -0.00002 0.00003 0.00001 1.91202 A12 1.89176 0.00000 -0.00001 0.00001 -0.00001 1.89176 A13 2.08927 0.00000 -0.00002 0.00001 0.00000 2.08927 A14 2.01273 -0.00001 0.00000 -0.00004 -0.00003 2.01269 A15 2.18119 0.00001 0.00001 0.00002 0.00004 2.18123 A16 2.12649 0.00000 0.00000 0.00000 -0.00001 2.12648 A17 2.12689 0.00000 0.00000 0.00000 0.00000 2.12690 A18 2.02980 0.00000 0.00000 0.00000 0.00000 2.02981 A19 1.95551 0.00000 0.00003 -0.00003 0.00000 1.95551 A20 1.91201 0.00000 -0.00002 0.00003 0.00001 1.91202 A21 1.89176 0.00000 -0.00001 0.00001 0.00000 1.89176 A22 1.91952 0.00000 0.00003 0.00000 0.00002 1.91955 A23 1.90754 0.00000 -0.00001 -0.00002 -0.00003 1.90751 A24 1.87555 0.00000 -0.00001 0.00001 0.00000 1.87555 D1 -0.00199 0.00000 -0.00003 0.00008 0.00005 -0.00194 D2 3.13661 0.00000 -0.00004 0.00006 0.00002 3.13663 D3 3.13886 0.00000 -0.00001 0.00004 0.00002 3.13888 D4 -0.00573 0.00000 -0.00001 0.00001 -0.00001 -0.00574 D5 -3.10997 0.00000 -0.00016 -0.00014 -0.00030 -3.11027 D6 1.11815 0.00000 -0.00015 -0.00014 -0.00030 1.11785 D7 -0.97898 0.00000 -0.00015 -0.00012 -0.00027 -0.97925 D8 0.03234 0.00000 -0.00018 -0.00009 -0.00028 0.03206 D9 -2.02273 0.00000 -0.00018 -0.00009 -0.00027 -2.02300 D10 2.16333 0.00000 -0.00017 -0.00007 -0.00024 2.16309 D11 -1.11947 0.00000 -0.00023 -0.00031 -0.00054 -1.12001 D12 1.01581 0.00000 -0.00019 -0.00031 -0.00050 1.01531 D13 3.05742 0.00000 -0.00022 -0.00028 -0.00050 3.05692 D14 1.01581 0.00000 -0.00019 -0.00031 -0.00050 1.01531 D15 -3.13210 0.00000 -0.00015 -0.00031 -0.00046 -3.13256 D16 -1.09048 0.00000 -0.00019 -0.00028 -0.00046 -1.09094 D17 3.05742 0.00000 -0.00022 -0.00028 -0.00050 3.05692 D18 -1.09048 0.00000 -0.00019 -0.00028 -0.00046 -1.09094 D19 0.95113 0.00000 -0.00022 -0.00024 -0.00046 0.95067 D20 -0.00199 0.00000 -0.00003 0.00009 0.00005 -0.00194 D21 3.13661 0.00000 -0.00004 0.00006 0.00002 3.13663 D22 3.13885 0.00000 -0.00001 0.00004 0.00003 3.13888 D23 -0.00574 0.00000 -0.00001 0.00001 -0.00001 -0.00574 D24 -0.97893 0.00000 -0.00016 -0.00013 -0.00029 -0.97922 D25 -3.10993 0.00000 -0.00017 -0.00015 -0.00032 -3.11025 D26 1.11819 0.00000 -0.00016 -0.00016 -0.00031 1.11787 D27 2.16338 0.00000 -0.00018 -0.00009 -0.00026 2.16312 D28 0.03238 0.00000 -0.00019 -0.00011 -0.00030 0.03209 D29 -2.02268 0.00000 -0.00018 -0.00011 -0.00029 -2.02297 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001239 0.001800 YES RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-3.668857D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3157 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0733 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0746 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R7 R(6,8) 1.087 -DE/DX = 0.0 ! ! R8 R(6,14) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.3157 -DE/DX = 0.0 ! ! R11 R(9,14) 1.5083 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0733 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0849 -DE/DX = 0.0 ! ! R15 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7064 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.3207 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.973 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8387 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8618 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.2992 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.9807 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.294 -DE/DX = 0.0 ! ! A9 A(1,6,14) 112.0425 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4614 -DE/DX = 0.0 ! ! A11 A(7,6,14) 109.5501 -DE/DX = 0.0 ! ! A12 A(8,6,14) 108.3901 -DE/DX = 0.0 ! ! A13 A(10,9,11) 119.7063 -DE/DX = 0.0 ! ! A14 A(10,9,14) 115.3207 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.973 -DE/DX = 0.0 ! ! A16 A(9,11,12) 121.8387 -DE/DX = 0.0 ! ! A17 A(9,11,13) 121.8619 -DE/DX = 0.0 ! ! A18 A(12,11,13) 116.2992 -DE/DX = 0.0 ! ! A19 A(6,14,9) 112.0426 -DE/DX = 0.0 ! ! A20 A(6,14,15) 109.5501 -DE/DX = 0.0 ! ! A21 A(6,14,16) 108.3901 -DE/DX = 0.0 ! ! A22 A(9,14,15) 109.9806 -DE/DX = 0.0 ! ! A23 A(9,14,16) 109.2939 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.4614 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.114 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.7145 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 179.8432 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -0.3282 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -178.1882 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 64.0651 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) -56.0912 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 1.8529 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -115.8939 -DE/DX = 0.0 ! ! D10 D(3,1,6,14) 123.9499 -DE/DX = 0.0 ! ! D11 D(1,6,14,9) -64.141 -DE/DX = 0.0 ! ! D12 D(1,6,14,15) 58.2016 -DE/DX = 0.0 ! ! D13 D(1,6,14,16) 175.1774 -DE/DX = 0.0 ! ! D14 D(7,6,14,9) 58.2015 -DE/DX = 0.0 ! ! D15 D(7,6,14,15) -179.4559 -DE/DX = 0.0 ! ! D16 D(7,6,14,16) -62.48 -DE/DX = 0.0 ! ! D17 D(8,6,14,9) 175.1774 -DE/DX = 0.0 ! ! D18 D(8,6,14,15) -62.48 -DE/DX = 0.0 ! ! D19 D(8,6,14,16) 54.4958 -DE/DX = 0.0 ! ! D20 D(10,9,11,12) -0.1141 -DE/DX = 0.0 ! ! D21 D(10,9,11,13) 179.7144 -DE/DX = 0.0 ! ! D22 D(14,9,11,12) 179.8429 -DE/DX = 0.0 ! ! D23 D(14,9,11,13) -0.3286 -DE/DX = 0.0 ! ! D24 D(10,9,14,6) -56.0888 -DE/DX = 0.0 ! ! D25 D(10,9,14,15) -178.1859 -DE/DX = 0.0 ! ! D26 D(10,9,14,16) 64.0675 -DE/DX = 0.0 ! ! D27 D(11,9,14,6) 123.9525 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) 1.8554 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) -115.8912 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520039 0.122195 0.198633 2 1 0 -1.586269 0.227853 1.268210 3 6 0 -2.115464 0.998701 -0.581220 4 1 0 -2.673201 1.824457 -0.182481 5 1 0 -2.068129 0.929149 -1.652514 6 6 0 -0.722894 -1.063685 -0.284307 7 1 0 -0.685727 -1.068656 -1.368602 8 1 0 -1.216421 -1.979954 0.029329 9 6 0 1.520416 0.117807 -0.198663 10 1 0 1.586917 0.223173 -1.268252 11 6 0 2.118396 0.992662 0.581089 12 1 0 2.678505 1.816765 0.182255 13 1 0 2.070894 0.923349 1.652391 14 6 0 0.719867 -1.065723 0.284414 15 1 0 0.682687 -1.070461 1.368710 16 1 0 1.210762 -1.983442 -0.029114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076822 0.000000 3 C 1.315661 2.072353 0.000000 4 H 2.091107 2.415590 1.073284 0.000000 5 H 2.092445 3.042143 1.074592 1.824468 0.000000 6 C 1.508305 2.196315 2.506161 3.486465 2.766413 7 H 2.137857 3.073222 2.634024 3.705002 2.445991 8 H 2.130700 2.558521 3.170715 4.079292 3.466538 9 C 3.066306 3.437342 3.760578 4.527620 3.955960 10 H 3.437313 4.062360 3.844616 4.678848 3.742382 11 C 3.760611 3.844686 4.390508 4.922837 4.745525 12 H 4.527650 4.678915 4.922831 5.364127 5.165731 13 H 3.956016 3.742480 4.745554 5.165771 5.296597 14 C 2.536866 2.821251 3.612515 4.481523 3.937529 15 H 2.764690 2.616081 3.989148 4.695608 4.548981 16 H 3.455843 3.794240 4.501308 5.441396 4.676510 6 7 8 9 10 6 C 0.000000 7 H 1.084943 0.000000 8 H 1.086961 1.751088 0.000000 9 C 2.536868 2.764692 3.455844 0.000000 10 H 2.821236 2.616066 3.794231 1.076822 0.000000 11 C 3.612534 3.989164 4.501321 1.315661 2.072352 12 H 4.481539 4.695623 5.441407 2.091107 2.415589 13 H 3.937557 4.549005 4.676531 2.092445 3.042143 14 C 1.550808 2.169831 2.156409 1.508306 2.196315 15 H 2.169831 3.060300 2.495542 2.137856 3.073221 16 H 2.156409 2.495542 2.427889 2.130699 2.558535 11 12 13 14 15 11 C 0.000000 12 H 1.073284 0.000000 13 H 1.074592 1.824468 0.000000 14 C 2.506162 3.486465 2.766413 0.000000 15 H 2.634024 3.705003 2.445992 1.084943 0.000000 16 H 3.170700 4.079279 3.466514 1.086962 1.751088 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459793 -0.110127 0.468598 2 1 0 1.332893 -0.215621 1.532700 3 6 0 2.186893 -0.985825 -0.191282 4 1 0 2.665057 -1.810753 0.301455 5 1 0 2.332741 -0.916410 -1.253666 6 6 0 0.760743 1.074575 -0.150107 7 1 0 0.919020 1.079423 -1.223432 8 1 0 1.188590 1.991573 0.246815 9 6 0 -1.459779 -0.110138 -0.468594 10 1 0 -1.332846 -0.215667 -1.532689 11 6 0 -2.186916 -0.985802 0.191290 12 1 0 -2.665081 -1.810736 -0.301437 13 1 0 -2.332795 -0.916353 1.253667 14 6 0 -0.760732 1.074574 0.150096 15 1 0 -0.919009 1.079434 1.223421 16 1 0 -1.188583 1.991565 -0.246837 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7452930 2.1864178 1.7838223 ********************************************************************** 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 -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75869 -0.75497 -0.64665 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59900 -0.55351 -0.52385 -0.49998 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19002 0.19678 0.28445 0.28762 0.30652 Alpha virt. eigenvalues -- 0.32441 0.33117 0.35706 0.36487 0.37662 Alpha virt. eigenvalues -- 0.38332 0.38906 0.44021 0.50061 0.52805 Alpha virt. eigenvalues -- 0.59279 0.61876 0.84679 0.90497 0.93241 Alpha virt. eigenvalues -- 0.94758 0.94785 1.01701 1.02381 1.05184 Alpha virt. eigenvalues -- 1.08798 1.09199 1.12180 1.12276 1.15000 Alpha virt. eigenvalues -- 1.19762 1.23005 1.27925 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37259 1.40327 1.40430 1.44115 Alpha virt. eigenvalues -- 1.46234 1.48703 1.62133 1.62819 1.65833 Alpha virt. eigenvalues -- 1.72975 1.76956 1.97846 2.18693 2.25546 Alpha virt. eigenvalues -- 2.49060 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266745 0.398151 0.549010 -0.051145 -0.055070 0.267079 2 H 0.398151 0.461006 -0.040202 -0.002165 0.002328 -0.041258 3 C 0.549010 -0.040202 5.187667 0.396373 0.399979 -0.078353 4 H -0.051145 -0.002165 0.396373 0.467185 -0.021818 0.002631 5 H -0.055070 0.002328 0.399979 -0.021818 0.472007 -0.001964 6 C 0.267079 -0.041258 -0.078353 0.002631 -0.001964 5.458631 7 H -0.050535 0.002267 0.001954 0.000056 0.002359 0.391223 8 H -0.048812 -0.000153 0.000532 -0.000064 0.000080 0.387702 9 C 0.001760 0.000186 0.000696 0.000006 0.000027 -0.090293 10 H 0.000186 0.000019 0.000060 0.000001 0.000028 -0.000404 11 C 0.000695 0.000060 -0.000064 0.000004 0.000000 0.000848 12 H 0.000006 0.000001 0.000004 0.000000 0.000000 -0.000071 13 H 0.000027 0.000028 0.000000 0.000000 0.000000 0.000001 14 C -0.090295 -0.000404 0.000848 -0.000071 0.000001 0.248422 15 H -0.001256 0.001945 0.000080 0.000001 0.000004 -0.041200 16 H 0.003923 -0.000024 -0.000049 0.000001 0.000000 -0.045024 7 8 9 10 11 12 1 C -0.050535 -0.048812 0.001760 0.000186 0.000695 0.000006 2 H 0.002267 -0.000153 0.000186 0.000019 0.000060 0.000001 3 C 0.001954 0.000532 0.000696 0.000060 -0.000064 0.000004 4 H 0.000056 -0.000064 0.000006 0.000001 0.000004 0.000000 5 H 0.002359 0.000080 0.000027 0.000028 0.000000 0.000000 6 C 0.391223 0.387702 -0.090293 -0.000404 0.000848 -0.000071 7 H 0.501016 -0.023223 -0.001256 0.001945 0.000080 0.000001 8 H -0.023223 0.503804 0.003923 -0.000024 -0.000049 0.000001 9 C -0.001256 0.003923 5.266744 0.398151 0.549010 -0.051145 10 H 0.001945 -0.000024 0.398151 0.461006 -0.040202 -0.002165 11 C 0.000080 -0.000049 0.549010 -0.040202 5.187667 0.396373 12 H 0.000001 0.000001 -0.051145 -0.002165 0.396373 0.467185 13 H 0.000004 0.000000 -0.055070 0.002328 0.399979 -0.021818 14 C -0.041201 -0.045024 0.267078 -0.041258 -0.078352 0.002631 15 H 0.002908 -0.001297 -0.050535 0.002267 0.001954 0.000056 16 H -0.001297 -0.001407 -0.048813 -0.000153 0.000532 -0.000064 13 14 15 16 1 C 0.000027 -0.090295 -0.001256 0.003923 2 H 0.000028 -0.000404 0.001945 -0.000024 3 C 0.000000 0.000848 0.000080 -0.000049 4 H 0.000000 -0.000071 0.000001 0.000001 5 H 0.000000 0.000001 0.000004 0.000000 6 C 0.000001 0.248422 -0.041200 -0.045024 7 H 0.000004 -0.041201 0.002908 -0.001297 8 H 0.000000 -0.045024 -0.001297 -0.001407 9 C -0.055070 0.267078 -0.050535 -0.048813 10 H 0.002328 -0.041258 0.002267 -0.000153 11 C 0.399979 -0.078352 0.001954 0.000532 12 H -0.021818 0.002631 0.000056 -0.000064 13 H 0.472007 -0.001964 0.002359 0.000080 14 C -0.001964 5.458632 0.391223 0.387702 15 H 0.002359 0.391223 0.501016 -0.023223 16 H 0.000080 0.387702 -0.023223 0.503804 Mulliken atomic charges: 1 1 C -0.190469 2 H 0.218216 3 C -0.418535 4 H 0.209005 5 H 0.202040 6 C -0.457968 7 H 0.213698 8 H 0.224012 9 C -0.190468 10 H 0.218216 11 C -0.418536 12 H 0.209005 13 H 0.202040 14 C -0.457967 15 H 0.213698 16 H 0.224013 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027747 3 C -0.007490 6 C -0.020258 9 C 0.027747 11 C -0.007491 14 C -0.020256 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8435 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3804 Z= 0.0000 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7337 YY= -38.3910 ZZ= -36.3688 XY= 0.0000 XZ= -0.6221 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9025 YY= 0.4401 ZZ= 2.4624 XY= 0.0000 XZ= -0.6221 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= 1.2390 ZZZ= 0.0000 XYY= 0.0001 XXY= -8.2172 XXZ= 0.0004 XZZ= 0.0001 YZZ= -0.8667 YYZ= -0.0001 XYZ= -0.3119 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2118 YYYY= -250.2729 ZZZZ= -92.9446 XXXY= 0.0005 XXXZ= -8.4851 YYYX= -0.0002 YYYZ= 0.0001 ZZZX= -3.2569 ZZZY= 0.0003 XXYY= -136.6740 XXZZ= -121.0367 YYZZ= -59.6651 XXYZ= 0.0000 YYXZ= 3.8762 ZZXY= -0.0001 N-N= 2.187374061003D+02 E-N=-9.757258202585D+02 KE= 2.312792941632D+02 1|1|UNPC-CH-LAPTOP-16|FOpt|RHF|3-21G|C6H10|SL307|14-Dec-2009|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-1.5200392355,0 .1221950376,0.1986334113|H,-1.5862692681,0.2278527211,1.2682103508|C,- 2.115463541,0.9987006597,-0.5812198654|H,-2.6732011767,1.8244574052,-0 .1824813806|H,-2.0681294932,0.9291493812,-1.6525138501|C,-0.722893579, -1.0636854348,-0.2843067755|H,-0.6857270325,-1.0686562001,-1.368602022 4|H,-1.2164208299,-1.9799544132,0.0293287574|C,1.520416149,0.117807020 7,-0.1986629499|H,1.5869166719,0.2231727144,-1.2682518905|C,2.11839582 27,0.9926617055,0.5810888446|H,2.6785054005,1.8167650751,0.182254526|H ,2.0708939816,0.9233493679,1.6523909208|C,0.7198671703,-1.0657230781,0 .2844143111|H,0.6826866879,-1.0704611476,1.3687101174|H,1.2107622521,- 1.9834417245,-0.0291142849||Version=IA32W-G09RevA.02|State=1-A|HF=-231 .691667|RMSD=8.597e-009|RMSF=2.111e-006|Dipole=-0.0002165,-0.1496766,0 .0000095|Quadrupole=-2.1926597,0.3272269,1.8654328,0.0036171,-0.272468 4,0.0004283|PG=C01 [X(C6H10)]||@ ABALONE: AN EXPRESSION OF DISBELIEF. Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 14:17:47 2009.