Entering Link 1 = C:\G09W\l1.exe PID= 4584. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 20-Mar-2012 ****************************************** %chk=\\icfs18.cc.ic.ac.uk\ram209\Computational\Module3\Diels\2\C2eneA1ram209.chk --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-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; --------------------- cyclohexadiene opt A1 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.72692 -0.95285 0. C 0.66824 -0.95285 0. C 1.36578 0.2549 0. C 0.64768 1.47507 -0.07428 C -0.81494 1.38435 -0.49137 C -1.4243 0.25513 -0.00068 H -1.27667 -1.90517 0.00045 H 1.21775 -1.90536 0.00132 H 2.46546 0.25498 0.00063 H 1.13502 1.92439 0.76567 H -0.93991 1.91024 0.43206 H -2.5239 0.25531 -0.00086 H 0.79269 2.12106 -0.91486 H -1.31825 1.94398 -1.25189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.4177 estimate D2E/DX2 ! ! R7 R(3,9) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.5236 estimate D2E/DX2 ! ! R9 R(4,10) 1.07 estimate D2E/DX2 ! ! R10 R(4,11) 1.7223 estimate D2E/DX2 ! ! R11 R(4,13) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3738 estimate D2E/DX2 ! ! R13 R(5,11) 1.07 estimate D2E/DX2 ! ! R14 R(5,14) 1.07 estimate D2E/DX2 ! ! R15 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.4689 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.4294 estimate D2E/DX2 ! ! A10 A(3,4,5) 116.7003 estimate D2E/DX2 ! ! A11 A(3,4,10) 95.1396 estimate D2E/DX2 ! ! A12 A(3,4,13) 119.4792 estimate D2E/DX2 ! ! A13 A(5,4,10) 132.6189 estimate D2E/DX2 ! ! A14 A(5,4,13) 87.1907 estimate D2E/DX2 ! ! A15 A(10,4,13) 107.5441 estimate D2E/DX2 ! ! A16 A(4,5,6) 112.1462 estimate D2E/DX2 ! ! A17 A(4,5,11) 81.1762 estimate D2E/DX2 ! ! A18 A(4,5,14) 127.9504 estimate D2E/DX2 ! ! A19 A(6,5,11) 92.5177 estimate D2E/DX2 ! ! A20 A(6,5,14) 118.3687 estimate D2E/DX2 ! ! A21 A(11,5,14) 107.5423 estimate D2E/DX2 ! ! A22 A(1,6,5) 119.3587 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.008 estimate D2E/DX2 ! ! A24 A(5,6,12) 116.3193 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 24.16 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9892 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -155.8347 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -3.45 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.9619 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 176.6291 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -14.5888 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 129.1409 estimate D2E/DX2 ! ! D15 D(2,3,4,13) -117.3739 estimate D2E/DX2 ! ! D16 D(9,3,4,5) 161.9849 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -54.2854 estimate D2E/DX2 ! ! D18 D(9,3,4,13) 59.1998 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 35.831 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 124.961 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -129.6276 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -90.9718 estimate D2E/DX2 ! ! D23 D(10,4,5,11) -1.8418 estimate D2E/DX2 ! ! D24 D(10,4,5,14) 103.5697 estimate D2E/DX2 ! ! D25 D(13,4,5,6) 157.6222 estimate D2E/DX2 ! ! D26 D(13,4,5,11) -113.2478 estimate D2E/DX2 ! ! D27 D(13,4,5,14) -7.8363 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -40.5556 estimate D2E/DX2 ! ! D29 D(4,5,6,12) 162.7465 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -122.0516 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 81.2505 estimate D2E/DX2 ! ! D32 D(14,5,6,1) 126.441 estimate D2E/DX2 ! ! D33 D(14,5,6,12) -30.2569 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726916 -0.952849 0.000000 2 6 0 0.668244 -0.952849 0.000000 3 6 0 1.365782 0.254902 0.000000 4 6 0 0.647681 1.475073 -0.074278 5 6 0 -0.814937 1.384351 -0.491371 6 6 0 -1.424298 0.255127 -0.000682 7 1 0 -1.276675 -1.905166 0.000450 8 1 0 1.217752 -1.905362 0.001315 9 1 0 2.465462 0.254982 0.000634 10 1 0 1.135024 1.924393 0.765667 11 1 0 -0.939909 1.910237 0.432060 12 1 0 -2.523902 0.255310 -0.000862 13 1 0 0.792689 2.121060 -0.914858 14 1 0 -1.318249 1.943982 -1.251890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.791028 2.429145 1.417746 0.000000 5 C 2.389915 2.811365 2.504523 1.523630 0.000000 6 C 1.394829 2.416183 2.790080 2.405573 1.373770 7 H 1.099610 2.165553 3.412986 3.890340 3.357977 8 H 2.165414 1.099655 2.165330 3.428999 3.898304 9 H 3.413229 2.165375 1.099680 2.190562 3.504078 10 H 3.511636 3.013743 1.851133 1.070000 2.382045 11 H 2.903326 3.312113 2.871067 1.722263 1.070000 12 H 2.165365 3.413128 3.889684 3.398845 2.106156 13 H 3.548954 3.209574 2.155909 1.070000 1.818390 14 H 3.210691 3.728943 3.409435 2.339130 1.070000 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 3.889760 4.320860 2.494768 0.000000 10 H 3.150217 4.589920 3.906162 2.267658 0.000000 11 H 1.778001 3.854478 4.404525 3.810847 2.101628 12 H 1.099604 2.494641 4.320704 4.989364 4.094037 13 H 3.038495 4.618500 4.151159 2.668059 1.726278 14 H 2.104519 4.047966 4.776953 4.328743 3.176393 11 12 13 14 11 H 0.000000 12 H 2.331360 0.000000 13 H 2.204661 3.913590 0.000000 14 H 1.726259 2.422867 2.144997 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355168 1.386814 0.008612 2 6 0 -1.379111 0.443081 -0.077301 3 6 0 -1.082789 -0.917228 0.006207 4 6 0 0.269444 -1.331736 0.104460 5 6 0 1.330618 -0.290498 -0.228977 6 6 0 0.965151 0.969885 0.177364 7 1 0 -0.589056 2.459269 -0.056804 8 1 0 -2.420011 0.772131 -0.209570 9 1 0 -1.889892 -1.661124 -0.060873 10 1 0 0.114927 -1.961995 0.955223 11 1 0 1.667041 -0.559917 0.750376 12 1 0 1.772321 1.713552 0.244917 13 1 0 0.692947 -1.934995 -0.671184 14 1 0 2.162851 -0.388831 -0.894273 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3976766 5.2180043 2.7715163 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.5983431440 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.152332164624 A.U. after 13 cycles Convg = 0.5781D-08 -V/T = 1.0075 ********************************************************************** 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) Virtual (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 -- -1.47059 -1.18451 -1.16812 -0.87757 -0.83992 Alpha occ. eigenvalues -- -0.64708 -0.61862 -0.58000 -0.55682 -0.51591 Alpha occ. eigenvalues -- -0.50321 -0.46946 -0.43330 -0.40086 -0.39100 Alpha occ. eigenvalues -- -0.29587 Alpha virt. eigenvalues -- 0.00378 0.07969 0.10328 0.14906 0.15909 Alpha virt. eigenvalues -- 0.16118 0.16302 0.16599 0.17933 0.18302 Alpha virt. eigenvalues -- 0.18548 0.19439 0.19727 0.21359 0.21823 Alpha virt. eigenvalues -- 0.22733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142264 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.143278 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.162465 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140424 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.161348 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153800 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.874567 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.874931 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.873080 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895499 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.917629 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.884285 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.913581 0.000000 14 H 0.000000 0.862849 Mulliken atomic charges: 1 1 C -0.142264 2 C -0.143278 3 C -0.162465 4 C -0.140424 5 C -0.161348 6 C -0.153800 7 H 0.125433 8 H 0.125069 9 H 0.126920 10 H 0.104501 11 H 0.082371 12 H 0.115715 13 H 0.086419 14 H 0.137151 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016831 2 C -0.018209 3 C -0.035545 4 C 0.050495 5 C 0.058174 6 C -0.038085 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6201 Y= -0.5632 Z= 0.0103 Tot= 0.8377 N-N= 1.335983431440D+02 E-N=-2.246914931093D+02 KE=-2.029488562099D+01 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 -0.066013150 0.029140116 0.009250718 2 6 0.069503313 0.036970593 -0.002111103 3 6 -0.001830399 -0.106348038 -0.020179542 4 6 0.011746534 0.006025078 -0.065082961 5 6 0.035355546 0.061482380 0.066066604 6 6 -0.036616213 -0.160382525 -0.028746068 7 1 0.000468181 -0.000342724 0.008092034 8 1 -0.000509511 -0.000086482 0.001957778 9 1 -0.000438879 0.001147920 0.001480400 10 1 -0.015710239 0.036869668 0.043892641 11 1 -0.041427657 0.063719517 0.050090532 12 1 -0.004173722 -0.003323368 0.008591277 13 1 0.045634374 0.028213076 -0.036741664 14 1 0.004011824 0.006914788 -0.036560644 ------------------------------------------------------------------- Cartesian Forces: Max 0.160382525 RMS 0.044329038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.123793992 RMS 0.025934320 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00947 0.01967 0.02090 0.02155 0.02156 Eigenvalues --- 0.02360 0.02533 0.02951 0.03547 0.05555 Eigenvalues --- 0.06619 0.08231 0.09602 0.11639 0.14456 Eigenvalues --- 0.15400 0.15970 0.16000 0.16000 0.19784 Eigenvalues --- 0.20414 0.21960 0.24213 0.33718 0.33720 Eigenvalues --- 0.33725 0.33726 0.35852 0.37230 0.37230 Eigenvalues --- 0.37230 0.40249 0.43629 0.44931 0.46477 Eigenvalues --- 0.48836 RFO step: Lambda=-1.22279049D-01 EMin= 9.46506377D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.589 Iteration 1 RMS(Cart)= 0.04930046 RMS(Int)= 0.00158118 Iteration 2 RMS(Cart)= 0.00130557 RMS(Int)= 0.00079290 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00079290 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.05069 0.00000 0.04743 0.04716 2.68363 R2 2.63584 -0.03834 0.00000 -0.03859 -0.03878 2.59707 R3 2.07796 0.00007 0.00000 0.00008 0.00008 2.07805 R4 2.63562 -0.03512 0.00000 -0.03855 -0.03863 2.59699 R5 2.07805 -0.00018 0.00000 -0.00023 -0.00023 2.07782 R6 2.67915 0.07261 0.00000 0.07752 0.07771 2.75686 R7 2.07809 -0.00044 0.00000 -0.00056 -0.00056 2.07753 R8 2.87924 0.00675 0.00000 0.01736 0.01750 2.89674 R9 2.02201 0.04278 0.00000 0.05095 0.05095 2.07296 R10 3.25461 0.03964 0.00000 0.10494 0.10514 3.35975 R11 2.02201 0.05208 0.00000 0.06202 0.06202 2.08403 R12 2.59605 0.12379 0.00000 0.12183 0.12185 2.71789 R13 2.02201 0.06014 0.00000 0.07463 0.07453 2.09653 R14 2.02201 0.02772 0.00000 0.03301 0.03301 2.05501 R15 2.07795 0.00417 0.00000 0.00535 0.00535 2.08330 A1 2.09437 0.00166 0.00000 0.00140 0.00089 2.09526 A2 2.09435 -0.00143 0.00000 -0.00196 -0.00170 2.09264 A3 2.09447 -0.00023 0.00000 0.00055 0.00081 2.09528 A4 2.09455 0.01386 0.00000 0.01682 0.01641 2.11096 A5 2.09406 -0.00744 0.00000 -0.00946 -0.00927 2.08479 A6 2.09458 -0.00642 0.00000 -0.00736 -0.00717 2.08741 A7 2.08513 0.01731 0.00000 0.02805 0.02813 2.11326 A8 2.09462 -0.00695 0.00000 -0.01093 -0.01103 2.08359 A9 2.10189 -0.01007 0.00000 -0.01622 -0.01634 2.08555 A10 2.03680 -0.02424 0.00000 -0.03022 -0.03079 2.00602 A11 1.66050 0.03945 0.00000 0.07716 0.07526 1.73576 A12 2.08530 -0.01575 0.00000 -0.04514 -0.04483 2.04048 A13 2.31464 -0.03268 0.00000 -0.09272 -0.09195 2.22269 A14 1.52176 0.03728 0.00000 0.09166 0.09307 1.61484 A15 1.87700 -0.01248 0.00000 -0.02157 -0.01837 1.85863 A16 1.95732 0.00910 0.00000 0.02595 0.02505 1.98237 A17 1.41679 0.00289 0.00000 0.03111 0.03031 1.44710 A18 2.23316 -0.01743 0.00000 -0.04741 -0.04881 2.18434 A19 1.61474 0.02917 0.00000 0.07994 0.07915 1.69389 A20 2.06592 0.00229 0.00000 -0.00082 -0.00319 2.06273 A21 1.87697 -0.00450 0.00000 -0.01187 -0.01137 1.86559 A22 2.08320 -0.00551 0.00000 0.00853 0.00776 2.09096 A23 2.09453 -0.00388 0.00000 -0.01145 -0.01170 2.08283 A24 2.03015 0.01303 0.00000 0.01973 0.01964 2.04980 D1 0.00056 -0.00186 0.00000 -0.00063 -0.00026 0.00031 D2 3.14078 -0.00473 0.00000 -0.00740 -0.00728 3.13350 D3 -3.14112 -0.00136 0.00000 0.00234 0.00266 -3.13846 D4 -0.00091 -0.00422 0.00000 -0.00442 -0.00436 -0.00527 D5 0.42167 -0.01596 0.00000 -0.05261 -0.05213 0.36954 D6 3.14140 -0.00316 0.00000 -0.00314 -0.00334 3.13806 D7 -2.71983 -0.01647 0.00000 -0.05559 -0.05505 -2.77488 D8 -0.00010 -0.00367 0.00000 -0.00611 -0.00627 -0.00636 D9 -0.06021 -0.00301 0.00000 0.00282 0.00280 -0.05741 D10 3.14093 -0.00815 0.00000 -0.01377 -0.01408 3.12684 D11 3.08276 -0.00015 0.00000 0.00959 0.00983 3.09259 D12 0.00072 -0.00528 0.00000 -0.00700 -0.00705 -0.00634 D13 -0.25462 0.00790 0.00000 0.03054 0.03088 -0.22374 D14 2.25393 -0.01971 0.00000 -0.04934 -0.05020 2.20374 D15 -2.04856 -0.01423 0.00000 -0.04014 -0.04067 -2.08923 D16 2.82717 0.01317 0.00000 0.04740 0.04797 2.87514 D17 -0.94746 -0.01444 0.00000 -0.03248 -0.03311 -0.98057 D18 1.03323 -0.00896 0.00000 -0.02328 -0.02358 1.00965 D19 0.62537 -0.02463 0.00000 -0.07952 -0.07883 0.54654 D20 2.18098 0.00693 0.00000 0.01629 0.01718 2.19816 D21 -2.26243 0.00249 0.00000 0.02249 0.02215 -2.24028 D22 -1.58776 -0.01926 0.00000 -0.05734 -0.05851 -1.64626 D23 -0.03214 0.01230 0.00000 0.03847 0.03749 0.00535 D24 1.80763 0.00786 0.00000 0.04468 0.04247 1.85010 D25 2.75103 -0.02794 0.00000 -0.08756 -0.08671 2.66432 D26 -1.97655 0.00362 0.00000 0.00825 0.00929 -1.96725 D27 -0.13677 -0.00081 0.00000 0.01446 0.01427 -0.12250 D28 -0.70783 0.01598 0.00000 0.07352 0.07450 -0.63333 D29 2.84046 0.00743 0.00000 0.03309 0.03396 2.87442 D30 -2.13020 0.00119 0.00000 0.00798 0.00782 -2.12239 D31 1.41809 -0.00736 0.00000 -0.03245 -0.03273 1.38536 D32 2.20681 -0.01160 0.00000 -0.02574 -0.02663 2.18018 D33 -0.52808 -0.02014 0.00000 -0.06617 -0.06717 -0.59526 Item Value Threshold Converged? Maximum Force 0.123794 0.000450 NO RMS Force 0.025934 0.000300 NO Maximum Displacement 0.184216 0.001800 NO RMS Displacement 0.049232 0.001200 NO Predicted change in Energy=-5.930457D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748157 -0.978057 -0.000584 2 6 0 0.671822 -0.960040 -0.008183 3 6 0 1.363527 0.227428 -0.016851 4 6 0 0.664393 1.505755 -0.090230 5 6 0 -0.819717 1.410307 -0.461787 6 6 0 -1.451394 0.202697 -0.002201 7 1 0 -1.284132 -1.938200 0.009288 8 1 0 1.224574 -1.910492 0.000936 9 1 0 2.462762 0.211403 -0.008478 10 1 0 1.100481 2.000170 0.786529 11 1 0 -0.949667 1.995743 0.471609 12 1 0 -2.553476 0.175004 0.000362 13 1 0 0.890172 2.149117 -0.957019 14 1 0 -1.303435 1.972360 -1.257209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420114 0.000000 3 C 2.431598 1.374268 0.000000 4 C 2.858786 2.467172 1.458868 0.000000 5 C 2.433538 2.837074 2.522643 1.532889 0.000000 6 C 1.374308 2.420751 2.815068 2.486416 1.438248 7 H 1.099655 2.186975 3.420633 3.958217 3.413223 8 H 2.181996 1.099535 2.142504 3.463071 3.926951 9 H 3.424161 2.140034 1.099383 2.217242 3.523851 10 H 3.592610 3.094860 1.963983 1.096961 2.365035 11 H 3.017790 3.405302 2.952355 1.777903 1.109438 12 H 2.142132 3.419203 3.917392 3.483359 2.178411 13 H 3.657609 3.258040 2.191089 1.102821 1.927386 14 H 3.254596 3.749757 3.419936 2.334932 1.087466 6 7 8 9 10 6 C 0.000000 7 H 2.147451 0.000000 8 H 3.409748 2.508873 0.000000 9 H 3.914170 4.319760 2.456753 0.000000 10 H 3.219483 4.669180 3.990719 2.384855 0.000000 11 H 1.921261 3.975112 4.495279 3.880596 2.074198 12 H 1.102433 2.465146 4.315433 5.016378 4.159410 13 H 3.191106 4.729430 4.184487 2.669739 1.762490 14 H 2.174544 4.110580 4.801073 4.341029 3.155383 11 12 13 14 11 H 0.000000 12 H 2.471713 0.000000 13 H 2.334418 4.083187 0.000000 14 H 1.764797 2.524792 2.221096 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.263340 -0.724639 0.007085 2 6 0 1.276874 0.693267 -0.070896 3 6 0 0.110655 1.416384 0.004260 4 6 0 -1.184057 0.750210 0.094970 5 6 0 -1.160491 -0.752195 -0.208300 6 6 0 0.072860 -1.394144 0.159536 7 1 0 2.207121 -1.285909 -0.052023 8 1 0 2.235646 1.219266 -0.185166 9 1 0 0.152387 2.513872 -0.044944 10 1 0 -1.576968 1.241687 0.993521 11 1 0 -1.651031 -0.820617 0.784445 12 1 0 0.075652 -2.495159 0.215373 13 1 0 -1.906729 0.951581 -0.713367 14 1 0 -1.811157 -1.258024 -0.917773 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1776469 5.1510123 2.6937982 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.4190068707 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.970914219991E-01 A.U. after 15 cycles Convg = 0.2890D-08 -V/T = 1.0048 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 -0.034885578 0.022312903 0.007105119 2 6 0.038261883 0.025725336 -0.001878077 3 6 -0.011882480 -0.051788230 -0.015175888 4 6 0.016145548 -0.012189826 -0.059476510 5 6 0.013709795 0.027621535 0.093814661 6 6 -0.006372384 -0.075048688 -0.044399283 7 1 0.002085615 -0.000915770 0.007007041 8 1 -0.001578551 -0.001254919 0.001454139 9 1 -0.000274027 0.003420428 0.000842368 10 1 -0.018357675 0.018976050 0.021205004 11 1 -0.036707701 0.035719598 0.019612969 12 1 0.000502111 0.002260376 0.006504456 13 1 0.031960273 0.008501744 -0.014093641 14 1 0.007393171 -0.003340538 -0.022522357 ------------------------------------------------------------------- Cartesian Forces: Max 0.093814661 RMS 0.028632326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.037738924 RMS 0.013045511 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.52D-02 DEPred=-5.93D-02 R= 9.31D-01 SS= 1.41D+00 RLast= 3.73D-01 DXNew= 5.0454D-01 1.1184D+00 Trust test= 9.31D-01 RLast= 3.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00958 0.01966 0.02088 0.02155 0.02158 Eigenvalues --- 0.02344 0.02492 0.03145 0.03829 0.05688 Eigenvalues --- 0.06700 0.07767 0.09613 0.11111 0.14549 Eigenvalues --- 0.15237 0.15963 0.16000 0.16000 0.19951 Eigenvalues --- 0.20791 0.21973 0.25442 0.33716 0.33719 Eigenvalues --- 0.33722 0.33725 0.35809 0.37227 0.37230 Eigenvalues --- 0.37695 0.40881 0.43487 0.44950 0.45513 Eigenvalues --- 0.64011 RFO step: Lambda=-6.13327667D-02 EMin= 9.58075952D-03 Quartic linear search produced a step of 1.53050. Iteration 1 RMS(Cart)= 0.08233651 RMS(Int)= 0.02694337 Iteration 2 RMS(Cart)= 0.01928797 RMS(Int)= 0.00918391 Iteration 3 RMS(Cart)= 0.00042224 RMS(Int)= 0.00917636 Iteration 4 RMS(Cart)= 0.00000264 RMS(Int)= 0.00917636 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00917636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68363 0.02270 0.07217 -0.02051 0.04924 2.73287 R2 2.59707 -0.02530 -0.05935 -0.02101 -0.08164 2.51543 R3 2.07805 -0.00015 0.00013 -0.00107 -0.00094 2.07711 R4 2.59699 -0.02644 -0.05913 -0.03379 -0.09412 2.50287 R5 2.07782 0.00030 -0.00035 0.00225 0.00190 2.07972 R6 2.75686 0.02336 0.11893 -0.07051 0.04953 2.80639 R7 2.07753 -0.00032 -0.00086 -0.00050 -0.00135 2.07618 R8 2.89674 -0.00570 0.02678 -0.06996 -0.03577 2.86097 R9 2.07296 0.01820 0.07798 -0.02293 0.05505 2.12801 R10 3.35975 0.02781 0.16092 0.20117 0.35596 3.71571 R11 2.08403 0.02258 0.09492 -0.02572 0.06921 2.15323 R12 2.71789 0.03774 0.18649 -0.11279 0.07467 2.79257 R13 2.09653 0.02526 0.11406 -0.04104 0.07695 2.17348 R14 2.05501 0.01146 0.05052 -0.01659 0.03393 2.08894 R15 2.08330 -0.00054 0.00818 -0.01549 -0.00730 2.07599 A1 2.09526 0.00098 0.00136 0.00832 0.00464 2.09990 A2 2.09264 -0.00281 -0.00261 -0.02483 -0.02498 2.06767 A3 2.09528 0.00183 0.00124 0.01649 0.02025 2.11553 A4 2.11096 0.00427 0.02512 -0.01672 0.00339 2.11435 A5 2.08479 -0.00424 -0.01419 -0.01048 -0.02225 2.06253 A6 2.08741 -0.00005 -0.01097 0.02715 0.01853 2.10594 A7 2.11326 0.00770 0.04306 0.00001 0.04120 2.15447 A8 2.08359 -0.00009 -0.01688 0.02994 0.01306 2.09666 A9 2.08555 -0.00745 -0.02501 -0.02870 -0.05364 2.03191 A10 2.00602 -0.00954 -0.04712 0.04155 -0.00992 1.99610 A11 1.73576 0.02329 0.11519 0.03938 0.13958 1.87534 A12 2.04048 -0.01347 -0.06860 -0.08130 -0.15504 1.88543 A13 2.22269 -0.02623 -0.14073 -0.14262 -0.27257 1.95012 A14 1.61484 0.02691 0.14245 0.12132 0.27593 1.89077 A15 1.85863 -0.00567 -0.02811 0.00087 0.00184 1.86047 A16 1.98237 0.00798 0.03834 0.03434 0.04526 2.02763 A17 1.44710 0.01071 0.04638 0.15461 0.19591 1.64301 A18 2.18434 -0.01304 -0.07471 -0.06310 -0.15825 2.02610 A19 1.69389 0.01624 0.12114 0.08004 0.18489 1.87878 A20 2.06273 -0.00206 -0.00488 -0.04889 -0.08579 1.97694 A21 1.86559 -0.00461 -0.01741 0.00053 -0.00022 1.86537 A22 2.09096 -0.00177 0.01188 0.03838 0.04226 2.13322 A23 2.08283 0.00060 -0.01791 0.03082 0.00831 2.09114 A24 2.04980 0.00377 0.03006 -0.03128 -0.00621 2.04359 D1 0.00031 -0.00025 -0.00039 0.00752 0.00981 0.01012 D2 3.13350 -0.00210 -0.01113 -0.00047 -0.01051 3.12299 D3 -3.13846 -0.00036 0.00407 0.01502 0.02157 -3.11689 D4 -0.00527 -0.00222 -0.00667 0.00703 0.00125 -0.00402 D5 0.36954 -0.01203 -0.07978 -0.12275 -0.20025 0.16929 D6 3.13806 -0.00338 -0.00512 -0.01537 -0.01933 3.11873 D7 -2.77488 -0.01192 -0.08426 -0.13034 -0.21241 -2.98729 D8 -0.00636 -0.00327 -0.00959 -0.02295 -0.03149 -0.03785 D9 -0.05741 -0.00070 0.00429 0.02680 0.03149 -0.02593 D10 3.12684 -0.00479 -0.02155 -0.00683 -0.03094 3.09590 D11 3.09259 0.00118 0.01505 0.03499 0.05251 -3.13808 D12 -0.00634 -0.00291 -0.01079 0.00135 -0.00992 -0.01626 D13 -0.22374 0.00773 0.04726 0.05366 0.09994 -0.12380 D14 2.20374 -0.01439 -0.07682 -0.07149 -0.15209 2.05165 D15 -2.08923 -0.01199 -0.06225 -0.07886 -0.14118 -2.23041 D16 2.87514 0.01201 0.07342 0.08875 0.16175 3.03688 D17 -0.98057 -0.01012 -0.05067 -0.03640 -0.09028 -1.07085 D18 1.00965 -0.00772 -0.03609 -0.04377 -0.07937 0.93028 D19 0.54654 -0.01744 -0.12064 -0.15279 -0.26995 0.27659 D20 2.19816 0.00422 0.02629 -0.00207 0.03278 2.23094 D21 -2.24028 0.00513 0.03390 0.10193 0.12659 -2.11369 D22 -1.64626 -0.01516 -0.08954 -0.11234 -0.21236 -1.85863 D23 0.00535 0.00649 0.05739 0.03837 0.09037 0.09572 D24 1.85010 0.00741 0.06500 0.14238 0.18417 2.03427 D25 2.66432 -0.02078 -0.13271 -0.16328 -0.28408 2.38024 D26 -1.96725 0.00088 0.01422 -0.01256 0.01865 -1.94860 D27 -0.12250 0.00179 0.02184 0.09144 0.11246 -0.01004 D28 -0.63333 0.01586 0.11402 0.19716 0.31844 -0.31489 D29 2.87442 0.00801 0.05197 0.07909 0.13948 3.01390 D30 -2.12239 -0.00352 0.01196 -0.00938 -0.00641 -2.12880 D31 1.38536 -0.01137 -0.05009 -0.12745 -0.18536 1.20000 D32 2.18018 -0.00762 -0.04076 -0.04309 -0.08412 2.09606 D33 -0.59526 -0.01548 -0.10281 -0.16116 -0.26308 -0.85833 Item Value Threshold Converged? Maximum Force 0.037739 0.000450 NO RMS Force 0.013046 0.000300 NO Maximum Displacement 0.420081 0.001800 NO RMS Displacement 0.094924 0.001200 NO Predicted change in Energy=-5.463688D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764305 -0.987880 -0.009702 2 6 0 0.681285 -0.956383 -0.036023 3 6 0 1.340708 0.191342 -0.081768 4 6 0 0.673488 1.516743 -0.141649 5 6 0 -0.828935 1.452401 -0.316773 6 6 0 -1.461756 0.145393 -0.042827 7 1 0 -1.266069 -1.963877 0.052041 8 1 0 1.222825 -1.913319 0.010830 9 1 0 2.439095 0.197627 -0.057813 10 1 0 0.960995 2.081870 0.788972 11 1 0 -1.046451 2.139756 0.579382 12 1 0 -2.559789 0.111120 -0.044232 13 1 0 1.112470 2.093106 -1.021098 14 1 0 -1.235809 1.955295 -1.213155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446172 0.000000 3 C 2.413884 1.324464 0.000000 4 C 2.890985 2.475393 1.485077 0.000000 5 C 2.460375 2.856891 2.520485 1.513962 0.000000 6 C 1.331106 2.409685 2.803111 2.539613 1.477762 7 H 1.099158 2.194308 3.384990 3.989249 3.463822 8 H 2.192154 1.100539 2.109993 3.477117 3.955390 9 H 3.416067 2.102882 1.098666 2.205553 3.510205 10 H 3.610804 3.160670 2.115766 1.126092 2.196076 11 H 3.195111 3.598593 3.151501 1.966271 1.150158 12 H 2.105412 3.412359 3.901502 3.526946 2.206620 13 H 3.746689 3.233524 2.133340 1.139443 2.162320 14 H 3.214482 3.679505 3.321145 2.232906 1.105419 6 7 8 9 10 6 C 0.000000 7 H 2.120450 0.000000 8 H 3.383511 2.489748 0.000000 9 H 3.901230 4.290968 2.437236 0.000000 10 H 3.211161 4.676638 4.078675 2.540117 0.000000 11 H 2.130048 4.143201 4.679773 4.040657 2.019187 12 H 1.098568 2.447160 4.290635 4.999651 4.119952 13 H 3.373017 4.823711 4.138659 2.506132 1.816432 14 H 2.167133 4.118439 4.744386 4.234281 2.974976 11 12 13 14 11 H 0.000000 12 H 2.606616 0.000000 13 H 2.687871 4.285793 0.000000 14 H 1.811925 2.553485 2.360146 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.395007 -0.449724 0.008027 2 6 0 1.087410 0.962607 -0.038014 3 6 0 -0.164967 1.392328 -0.004885 4 6 0 -1.340106 0.485867 0.048322 5 6 0 -1.004278 -0.982066 -0.108122 6 6 0 0.415670 -1.348867 0.073494 7 1 0 2.450450 -0.756558 0.001719 8 1 0 1.924752 1.675888 -0.073740 9 1 0 -0.378193 2.470078 0.002583 10 1 0 -1.880002 0.689344 1.015376 11 1 0 -1.570343 -1.298395 0.841808 12 1 0 0.657879 -2.420325 0.086333 13 1 0 -2.052147 0.782007 -0.790504 14 1 0 -1.484814 -1.502915 -0.956504 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2031619 5.0540551 2.6600724 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.9499260069 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.397929240929E-01 A.U. after 12 cycles Convg = 0.6067D-08 -V/T = 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006204442 -0.014930841 0.003908053 2 6 -0.008131940 -0.023706544 0.001737239 3 6 0.012951380 0.021929482 -0.000774219 4 6 0.019846559 -0.007625696 -0.026421729 5 6 0.001476173 0.019823162 0.052328949 6 6 -0.009557014 0.010000759 -0.023544580 7 1 0.001538371 -0.001855785 0.002452471 8 1 -0.001804125 -0.002146476 -0.000385764 9 1 0.002662212 0.002988114 -0.001060362 10 1 -0.001911590 -0.000220063 -0.001294399 11 1 -0.021219714 -0.002061844 -0.008711882 12 1 -0.002356461 0.004416101 0.003535754 13 1 -0.001757643 -0.003261360 0.007052079 14 1 0.002059351 -0.003349008 -0.008821612 ------------------------------------------------------------------- Cartesian Forces: Max 0.052328949 RMS 0.013231865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028184872 RMS 0.005808880 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.73D-02 DEPred=-5.46D-02 R= 1.05D+00 SS= 1.41D+00 RLast= 1.08D+00 DXNew= 8.4853D-01 3.2404D+00 Trust test= 1.05D+00 RLast= 1.08D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00959 0.01970 0.02082 0.02155 0.02167 Eigenvalues --- 0.02286 0.02366 0.03534 0.04080 0.05769 Eigenvalues --- 0.06276 0.07362 0.10114 0.10926 0.12816 Eigenvalues --- 0.15826 0.15994 0.15998 0.16015 0.20454 Eigenvalues --- 0.21738 0.22001 0.25473 0.33713 0.33720 Eigenvalues --- 0.33725 0.33766 0.35689 0.37206 0.37230 Eigenvalues --- 0.37969 0.41134 0.44479 0.45540 0.49452 Eigenvalues --- 0.60496 RFO step: Lambda=-1.49636923D-02 EMin= 9.59305255D-03 Quartic linear search produced a step of 0.21220. Iteration 1 RMS(Cart)= 0.04233610 RMS(Int)= 0.00556854 Iteration 2 RMS(Cart)= 0.00382597 RMS(Int)= 0.00369795 Iteration 3 RMS(Cart)= 0.00001819 RMS(Int)= 0.00369791 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00369791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73287 0.00354 0.01045 0.00534 0.01484 2.74771 R2 2.51543 0.02133 -0.01732 0.06001 0.04233 2.55776 R3 2.07711 0.00108 -0.00020 0.00369 0.00349 2.08060 R4 2.50287 0.02818 -0.01997 0.07732 0.05674 2.55961 R5 2.07972 0.00096 0.00040 0.00294 0.00334 2.08306 R6 2.80639 0.00078 0.01051 -0.00103 0.00977 2.81616 R7 2.07618 0.00266 -0.00029 0.00890 0.00861 2.08479 R8 2.86097 0.00417 -0.00759 0.01474 0.01273 2.87370 R9 2.12801 -0.00167 0.01168 -0.00900 0.00268 2.13068 R10 3.71571 0.01386 0.07554 0.16617 0.23622 3.95193 R11 2.15323 -0.00777 0.01469 -0.02845 -0.01377 2.13947 R12 2.79257 0.00062 0.01585 -0.00186 0.01454 2.80711 R13 2.17348 -0.01289 0.01633 -0.04667 -0.02647 2.14701 R14 2.08894 0.00487 0.00720 0.01225 0.01945 2.10839 R15 2.07599 0.00221 -0.00155 0.00845 0.00690 2.08290 A1 2.09990 -0.00082 0.00098 0.00325 0.00225 2.10214 A2 2.06767 -0.00186 -0.00530 -0.01377 -0.01811 2.04955 A3 2.11553 0.00270 0.00430 0.01068 0.01594 2.13147 A4 2.11435 -0.00326 0.00072 -0.00897 -0.01062 2.10373 A5 2.06253 -0.00105 -0.00472 -0.01031 -0.01402 2.04852 A6 2.10594 0.00434 0.00393 0.02003 0.02499 2.13093 A7 2.15447 -0.00197 0.00874 -0.00934 -0.00172 2.15275 A8 2.09666 0.00413 0.00277 0.02110 0.02423 2.12089 A9 2.03191 -0.00216 -0.01138 -0.01169 -0.02268 2.00922 A10 1.99610 0.00477 -0.00211 0.02619 0.02323 2.01933 A11 1.87534 -0.00112 0.02962 -0.01744 0.01015 1.88549 A12 1.88543 -0.00123 -0.03290 0.01412 -0.02088 1.86455 A13 1.95012 -0.00323 -0.05784 0.00451 -0.05113 1.89898 A14 1.89077 0.00034 0.05855 -0.01978 0.04064 1.93141 A15 1.86047 0.00023 0.00039 -0.00931 -0.00356 1.85691 A16 2.02763 0.00208 0.00961 0.00389 -0.00051 2.02712 A17 1.64301 0.01122 0.04157 0.11029 0.15253 1.79554 A18 2.02610 -0.00515 -0.03358 -0.04632 -0.08973 1.93637 A19 1.87878 -0.00206 0.03923 0.00791 0.03743 1.91621 A20 1.97694 -0.00244 -0.01821 -0.04559 -0.07649 1.90045 A21 1.86537 -0.00123 -0.00005 0.00741 0.01586 1.88123 A22 2.13322 0.00125 0.00897 0.01422 0.01928 2.15250 A23 2.09114 0.00326 0.00176 0.02353 0.02213 2.11327 A24 2.04359 -0.00385 -0.00132 -0.02296 -0.02768 2.01591 D1 0.01012 0.00000 0.00208 0.00549 0.00789 0.01801 D2 3.12299 0.00147 -0.00223 0.03574 0.03310 -3.12709 D3 -3.11689 -0.00114 0.00458 -0.00623 -0.00082 -3.11771 D4 -0.00402 0.00033 0.00026 0.02402 0.02440 0.02038 D5 0.16929 -0.00548 -0.04249 -0.08985 -0.13258 0.03671 D6 3.11873 -0.00181 -0.00410 0.00001 -0.00209 3.11665 D7 -2.98729 -0.00435 -0.04507 -0.07801 -0.12376 -3.11105 D8 -0.03785 -0.00068 -0.00668 0.01185 0.00674 -0.03111 D9 -0.02593 0.00205 0.00668 0.03887 0.04537 0.01945 D10 3.09590 0.00167 -0.00657 0.04364 0.03645 3.13235 D11 -3.13808 0.00063 0.01114 0.00838 0.01961 -3.11847 D12 -0.01626 0.00026 -0.00211 0.01315 0.01069 -0.00557 D13 -0.12380 0.00122 0.02121 0.00064 0.02141 -0.10239 D14 2.05165 -0.00052 -0.03227 0.01131 -0.02129 2.03036 D15 -2.23041 -0.00142 -0.02996 -0.00128 -0.03075 -2.26116 D16 3.03688 0.00152 0.03432 -0.00432 0.02933 3.06621 D17 -1.07085 -0.00022 -0.01916 0.00636 -0.01338 -1.08423 D18 0.93028 -0.00112 -0.01684 -0.00623 -0.02284 0.90744 D19 0.27659 -0.00533 -0.05728 -0.07614 -0.13251 0.14407 D20 2.23094 -0.00085 0.00696 -0.00431 0.00653 2.23746 D21 -2.11369 0.00257 0.02686 0.05278 0.07555 -2.03814 D22 -1.85863 -0.00491 -0.04506 -0.07629 -0.12285 -1.98148 D23 0.09572 -0.00042 0.01918 -0.00446 0.01619 0.11191 D24 2.03427 0.00299 0.03908 0.05263 0.08521 2.11949 D25 2.38024 -0.00354 -0.06028 -0.05531 -0.11277 2.26747 D26 -1.94860 0.00094 0.00396 0.01652 0.02627 -1.92233 D27 -0.01004 0.00436 0.02386 0.07361 0.09529 0.08525 D28 -0.31489 0.00829 0.06757 0.12681 0.19533 -0.11957 D29 3.01390 0.00399 0.02960 0.03454 0.06662 3.08052 D30 -2.12880 -0.00491 -0.00136 -0.01209 -0.01770 -2.14649 D31 1.20000 -0.00922 -0.03933 -0.10436 -0.14640 1.05360 D32 2.09606 -0.00060 -0.01785 0.00038 -0.01519 2.08086 D33 -0.85833 -0.00490 -0.05583 -0.09189 -0.14390 -1.00223 Item Value Threshold Converged? Maximum Force 0.028185 0.000450 NO RMS Force 0.005809 0.000300 NO Maximum Displacement 0.207557 0.001800 NO RMS Displacement 0.044101 0.001200 NO Predicted change in Energy=-1.051591D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764494 -1.004585 -0.005063 2 6 0 0.689230 -0.983200 -0.025567 3 6 0 1.359167 0.191445 -0.103256 4 6 0 0.682961 1.518698 -0.147807 5 6 0 -0.834484 1.482904 -0.240566 6 6 0 -1.468536 0.148679 -0.084352 7 1 0 -1.256141 -1.985842 0.082315 8 1 0 1.211142 -1.952658 0.027753 9 1 0 2.461787 0.227085 -0.111242 10 1 0 0.977078 2.091467 0.777779 11 1 0 -1.156285 2.163725 0.610177 12 1 0 -2.570707 0.143045 -0.093237 13 1 0 1.123665 2.081835 -1.025553 14 1 0 -1.186631 1.940596 -1.195196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454026 0.000000 3 C 2.439275 1.354489 0.000000 4 C 2.912466 2.504891 1.490249 0.000000 5 C 2.499593 2.906819 2.549279 1.520698 0.000000 6 C 1.353507 2.437326 2.828089 2.551454 1.485457 7 H 1.101007 2.191209 3.408056 4.011841 3.509166 8 H 2.191587 1.102309 2.153196 3.515695 4.007451 9 H 3.455022 2.148043 1.103225 2.198596 3.529760 10 H 3.637506 3.190893 2.128919 1.127510 2.165440 11 H 3.251186 3.703138 3.275114 2.091273 1.136150 12 H 2.141783 3.449666 3.930184 3.532952 2.198044 13 H 3.759326 3.253175 2.116523 1.132158 2.193005 14 H 3.204482 3.665442 3.276118 2.184123 1.115709 6 7 8 9 10 6 C 0.000000 7 H 2.151527 0.000000 8 H 3.407178 2.468109 0.000000 9 H 3.931197 4.330993 2.516886 0.000000 10 H 3.240174 4.700573 4.119742 2.543744 0.000000 11 H 2.154131 4.184198 4.784196 4.166709 2.141157 12 H 1.102221 2.508199 4.325389 5.033227 4.140265 13 H 3.367856 4.841161 4.170640 2.463054 1.809306 14 H 2.127066 4.129622 4.733111 4.173970 2.932069 11 12 13 14 11 H 0.000000 12 H 2.564863 0.000000 13 H 2.807221 4.275102 0.000000 14 H 1.819362 2.522135 2.320817 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.339313 -0.632158 0.014655 2 6 0 1.231421 0.817559 -0.014876 3 6 0 0.016974 1.417356 -0.016600 4 6 0 -1.268316 0.664886 0.034974 5 6 0 -1.150053 -0.848879 -0.049014 6 6 0 0.226574 -1.402720 0.019832 7 1 0 2.351365 -1.065079 0.038029 8 1 0 2.170002 1.395361 -0.032021 9 1 0 -0.083686 2.515896 -0.030118 10 1 0 -1.792964 0.935696 0.995539 11 1 0 -1.751317 -1.200019 0.848771 12 1 0 0.296174 -2.502740 0.018576 13 1 0 -1.914784 1.062302 -0.805216 14 1 0 -1.650273 -1.237681 -0.967393 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1213560 4.9540598 2.6059851 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.2882829578 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.299975265602E-01 A.U. after 12 cycles Convg = 0.4187D-08 -V/T = 1.0015 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 -0.000259148 0.014075317 0.000187945 2 6 0.001841371 0.014302487 -0.000837390 3 6 -0.010078044 -0.009510658 0.003220497 4 6 0.009500892 -0.009337657 -0.007655059 5 6 0.004483819 0.001250621 0.016046938 6 6 0.008621740 -0.009258768 -0.003956510 7 1 0.000271405 0.001736948 -0.000015947 8 1 -0.000672156 0.002490375 -0.000574057 9 1 -0.002313174 -0.000729636 -0.000477495 10 1 0.000687370 -0.001270375 -0.001358030 11 1 -0.008563160 -0.004328372 -0.005843192 12 1 0.001475122 0.000467591 0.001416823 13 1 -0.004468559 -0.000818361 0.003230474 14 1 -0.000527478 0.000930490 -0.003384997 ------------------------------------------------------------------- Cartesian Forces: Max 0.016046938 RMS 0.005965387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019124663 RMS 0.003919638 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.80D-03 DEPred=-1.05D-02 R= 9.31D-01 SS= 1.41D+00 RLast= 5.54D-01 DXNew= 1.4270D+00 1.6623D+00 Trust test= 9.31D-01 RLast= 5.54D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00953 0.01972 0.02083 0.02154 0.02166 Eigenvalues --- 0.02284 0.02322 0.03280 0.03949 0.05733 Eigenvalues --- 0.06162 0.07158 0.10317 0.10636 0.12289 Eigenvalues --- 0.15992 0.15999 0.16002 0.16159 0.20427 Eigenvalues --- 0.21952 0.22002 0.25093 0.33717 0.33723 Eigenvalues --- 0.33726 0.33830 0.34948 0.37024 0.37231 Eigenvalues --- 0.37761 0.41227 0.44847 0.45631 0.57362 Eigenvalues --- 0.69083 RFO step: Lambda=-3.96078243D-03 EMin= 9.53454660D-03 Quartic linear search produced a step of 0.10720. Iteration 1 RMS(Cart)= 0.02428544 RMS(Int)= 0.00101946 Iteration 2 RMS(Cart)= 0.00061875 RMS(Int)= 0.00069238 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00069238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74771 -0.00722 0.00159 -0.01392 -0.01243 2.73528 R2 2.55776 -0.01688 0.00454 -0.03502 -0.03048 2.52728 R3 2.08060 -0.00167 0.00037 -0.00483 -0.00445 2.07615 R4 2.55961 -0.01912 0.00608 -0.03809 -0.03211 2.52750 R5 2.08306 -0.00254 0.00036 -0.00774 -0.00739 2.07568 R6 2.81616 -0.00796 0.00105 -0.01256 -0.01152 2.80464 R7 2.08479 -0.00233 0.00092 -0.00635 -0.00543 2.07937 R8 2.87370 -0.00207 0.00136 -0.00296 0.00017 2.87387 R9 2.13068 -0.00158 0.00029 -0.00130 -0.00101 2.12967 R10 3.95193 0.00403 0.02532 0.09896 0.12236 4.07429 R11 2.13947 -0.00465 -0.00148 -0.01162 -0.01310 2.12637 R12 2.80711 -0.00745 0.00156 -0.00500 -0.00334 2.80377 R13 2.14701 -0.00738 -0.00284 -0.02177 -0.02318 2.12383 R14 2.10839 0.00344 0.00208 0.01428 0.01636 2.12475 R15 2.08290 -0.00149 0.00074 -0.00303 -0.00229 2.08060 A1 2.10214 0.00217 0.00024 0.00609 0.00612 2.10826 A2 2.04955 -0.00053 -0.00194 -0.00043 -0.00233 2.04722 A3 2.13147 -0.00164 0.00171 -0.00558 -0.00383 2.12764 A4 2.10373 0.00176 -0.00114 0.00402 0.00253 2.10627 A5 2.04852 -0.00025 -0.00150 0.00074 -0.00069 2.04783 A6 2.13093 -0.00151 0.00268 -0.00470 -0.00195 2.12898 A7 2.15275 -0.00034 -0.00018 -0.00086 -0.00125 2.15150 A8 2.12089 -0.00047 0.00260 -0.00218 0.00049 2.12137 A9 2.00922 0.00082 -0.00243 0.00336 0.00099 2.01021 A10 2.01933 -0.00061 0.00249 0.00139 0.00387 2.02320 A11 1.88549 -0.00120 0.00109 -0.00501 -0.00380 1.88169 A12 1.86455 0.00289 -0.00224 0.01974 0.01735 1.88190 A13 1.89898 0.00147 -0.00548 0.00422 -0.00135 1.89764 A14 1.93141 -0.00253 0.00436 -0.01917 -0.01477 1.91663 A15 1.85691 0.00004 -0.00038 -0.00108 -0.00146 1.85545 A16 2.02712 -0.00247 -0.00005 -0.00592 -0.00843 2.01870 A17 1.79554 0.00722 0.01635 0.07676 0.09440 1.88994 A18 1.93637 -0.00068 -0.00962 -0.02692 -0.03793 1.89844 A19 1.91621 -0.00331 0.00401 -0.01396 -0.01241 1.90379 A20 1.90045 0.00087 -0.00820 -0.01858 -0.02870 1.87175 A21 1.88123 -0.00149 0.00170 -0.00718 -0.00468 1.87655 A22 2.15250 -0.00036 0.00207 0.00032 0.00166 2.15416 A23 2.11327 0.00048 0.00237 0.00365 0.00525 2.11852 A24 2.01591 -0.00008 -0.00297 -0.00167 -0.00540 2.01051 D1 0.01801 0.00029 0.00085 0.00914 0.00990 0.02790 D2 -3.12709 0.00101 0.00355 0.02582 0.02935 -3.09774 D3 -3.11771 -0.00056 -0.00009 -0.00670 -0.00686 -3.12457 D4 0.02038 0.00017 0.00262 0.00998 0.01259 0.03297 D5 0.03671 -0.00163 -0.01421 -0.04545 -0.05993 -0.02323 D6 3.11665 -0.00074 -0.00022 0.00151 0.00152 3.11816 D7 -3.11105 -0.00075 -0.01327 -0.02883 -0.04238 3.12976 D8 -0.03111 0.00015 0.00072 0.01813 0.01907 -0.01204 D9 0.01945 0.00082 0.00486 0.01024 0.01518 0.03463 D10 3.13235 0.00107 0.00391 0.02445 0.02850 -3.12233 D11 -3.11847 0.00006 0.00210 -0.00726 -0.00520 -3.12367 D12 -0.00557 0.00031 0.00115 0.00695 0.00812 0.00256 D13 -0.10239 -0.00031 0.00230 0.00567 0.00814 -0.09424 D14 2.03036 0.00027 -0.00228 0.00825 0.00610 2.03646 D15 -2.26116 0.00116 -0.00330 0.01432 0.01115 -2.25001 D16 3.06621 -0.00052 0.00314 -0.00763 -0.00440 3.06182 D17 -1.08423 0.00005 -0.00143 -0.00506 -0.00644 -1.09067 D18 0.90744 0.00094 -0.00245 0.00102 -0.00139 0.90604 D19 0.14407 -0.00120 -0.01421 -0.03810 -0.05226 0.09182 D20 2.23746 -0.00161 0.00070 -0.00506 -0.00358 2.23389 D21 -2.03814 0.00020 0.00810 0.01567 0.02322 -2.01493 D22 -1.98148 -0.00034 -0.01317 -0.03577 -0.04892 -2.03040 D23 0.11191 -0.00075 0.00174 -0.00273 -0.00024 0.11167 D24 2.11949 0.00105 0.00913 0.01800 0.02655 2.14604 D25 2.26747 0.00018 -0.01209 -0.02605 -0.03811 2.22936 D26 -1.92233 -0.00023 0.00282 0.00699 0.01057 -1.91176 D27 0.08525 0.00158 0.01021 0.02773 0.03737 0.12261 D28 -0.11957 0.00223 0.02094 0.05996 0.08075 -0.03881 D29 3.08052 0.00136 0.00714 0.01523 0.02245 3.10297 D30 -2.14649 -0.00307 -0.00190 -0.02483 -0.02704 -2.17353 D31 1.05360 -0.00394 -0.01569 -0.06956 -0.08535 0.96825 D32 2.08086 0.00013 -0.00163 0.00280 0.00144 2.08231 D33 -1.00223 -0.00074 -0.01543 -0.04192 -0.05686 -1.05909 Item Value Threshold Converged? Maximum Force 0.019125 0.000450 NO RMS Force 0.003920 0.000300 NO Maximum Displacement 0.132185 0.001800 NO RMS Displacement 0.024382 0.001200 NO Predicted change in Energy=-2.144572D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758612 -0.987089 0.001384 2 6 0 0.688632 -0.970676 -0.016500 3 6 0 1.357001 0.184544 -0.103949 4 6 0 0.690299 1.509897 -0.144622 5 6 0 -0.828956 1.488103 -0.209268 6 6 0 -1.457539 0.148514 -0.101015 7 1 0 -1.250328 -1.965442 0.091240 8 1 0 1.204569 -1.939306 0.028762 9 1 0 2.456512 0.212443 -0.136709 10 1 0 1.005201 2.082537 0.773524 11 1 0 -1.226234 2.147577 0.609500 12 1 0 -2.558502 0.145272 -0.110434 13 1 0 1.101517 2.075409 -1.026230 14 1 0 -1.155808 1.931411 -1.189498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447448 0.000000 3 C 2.420669 1.337497 0.000000 4 C 2.890605 2.483881 1.484152 0.000000 5 C 2.485135 2.895830 2.547306 1.520786 0.000000 6 C 1.337377 2.421937 2.814772 2.543319 1.483689 7 H 1.098650 2.181910 3.385070 3.987435 3.492109 8 H 2.182098 1.098401 2.133445 3.491639 3.992370 9 H 3.434381 2.130639 1.100353 2.191566 3.525177 10 H 3.623512 3.169616 2.120400 1.126974 2.164108 11 H 3.227167 3.712424 3.321989 2.156023 1.123884 12 H 2.129401 3.434828 3.915705 3.523929 2.191870 13 H 3.727595 3.235532 2.119256 1.125227 2.176943 14 H 3.177043 3.633180 3.247179 2.162764 1.124369 6 7 8 9 10 6 C 0.000000 7 H 2.132770 0.000000 8 H 3.385655 2.455831 0.000000 9 H 3.914736 4.305323 2.494948 0.000000 10 H 3.251207 4.683914 4.095075 2.536154 0.000000 11 H 2.134148 4.145612 4.790478 4.226606 2.238401 12 H 1.101008 2.491406 4.304132 5.015533 4.151428 13 H 3.334323 4.807118 4.152297 2.469393 1.802343 14 H 2.110583 4.103009 4.694464 4.136674 2.923397 11 12 13 14 11 H 0.000000 12 H 2.510472 0.000000 13 H 2.845917 4.237906 0.000000 14 H 1.813307 2.514403 2.267798 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.276136 -0.722378 0.019468 2 6 0 1.276241 0.724850 -0.005724 3 6 0 0.126007 1.407253 -0.019411 4 6 0 -1.207132 0.757081 0.032774 5 6 0 -1.208287 -0.762632 -0.024318 6 6 0 0.127768 -1.407468 -0.002470 7 1 0 2.252234 -1.225907 0.046385 8 1 0 2.251955 1.228781 -0.028529 9 1 0 0.109406 2.506851 -0.056645 10 1 0 -1.712961 1.083754 0.985398 11 1 0 -1.816119 -1.147480 0.839134 12 1 0 0.116921 -2.508418 -0.005658 13 1 0 -1.825480 1.170964 -0.811314 14 1 0 -1.720352 -1.088783 -0.970690 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1519512 5.0225623 2.6316014 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.6582117766 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.281385038975E-01 A.U. after 11 cycles Convg = 0.7571D-08 -V/T = 1.0014 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 0.002217316 -0.004742864 0.000115299 2 6 -0.002114101 -0.004437337 -0.000344314 3 6 0.001971664 0.006529602 0.000558822 4 6 0.002998096 -0.001048500 0.001058707 5 6 0.001766910 -0.002308818 -0.002573025 6 6 -0.003400077 0.006666320 0.001880216 7 1 -0.000587193 -0.001100502 -0.000127888 8 1 0.000667625 -0.001145810 0.000135831 9 1 0.000589567 0.000053740 0.000174845 10 1 0.000352303 -0.000444805 -0.000513347 11 1 -0.001841297 -0.000360929 -0.000619919 12 1 -0.000247575 0.000234043 0.000176208 13 1 -0.001471339 0.000373778 0.000002621 14 1 -0.000901900 0.001732081 0.000075945 ------------------------------------------------------------------- Cartesian Forces: Max 0.006666320 RMS 0.002175880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006426411 RMS 0.001232820 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.86D-03 DEPred=-2.14D-03 R= 8.67D-01 SS= 1.41D+00 RLast= 2.58D-01 DXNew= 2.4000D+00 7.7296D-01 Trust test= 8.67D-01 RLast= 2.58D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00953 0.01982 0.02076 0.02158 0.02168 Eigenvalues --- 0.02281 0.02348 0.03715 0.03950 0.05743 Eigenvalues --- 0.06029 0.06986 0.10012 0.10391 0.11726 Eigenvalues --- 0.15992 0.15999 0.16001 0.16154 0.20402 Eigenvalues --- 0.21978 0.22013 0.24751 0.33705 0.33722 Eigenvalues --- 0.33757 0.33897 0.34549 0.36815 0.37237 Eigenvalues --- 0.37786 0.41083 0.44868 0.45615 0.57730 Eigenvalues --- 0.78489 RFO step: Lambda=-2.70507473D-04 EMin= 9.53259949D-03 Quartic linear search produced a step of -0.09022. Iteration 1 RMS(Cart)= 0.00559753 RMS(Int)= 0.00004846 Iteration 2 RMS(Cart)= 0.00003075 RMS(Int)= 0.00003958 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73528 0.00144 0.00112 0.00085 0.00197 2.73725 R2 2.52728 0.00643 0.00275 0.00581 0.00856 2.53583 R3 2.07615 0.00123 0.00040 0.00242 0.00282 2.07897 R4 2.52750 0.00639 0.00290 0.00492 0.00782 2.53532 R5 2.07568 0.00133 0.00067 0.00219 0.00285 2.07853 R6 2.80464 -0.00088 0.00104 -0.00408 -0.00303 2.80161 R7 2.07937 0.00059 0.00049 0.00025 0.00074 2.08010 R8 2.87387 0.00083 -0.00001 0.00216 0.00202 2.87589 R9 2.12967 -0.00055 0.00009 -0.00143 -0.00134 2.12833 R10 4.07429 0.00089 -0.01104 0.01867 0.00778 4.08207 R11 2.12637 -0.00035 0.00118 -0.00208 -0.00089 2.12548 R12 2.80377 -0.00071 0.00030 -0.00236 -0.00207 2.80170 R13 2.12383 -0.00067 0.00209 -0.00318 -0.00119 2.12264 R14 2.12475 0.00088 -0.00148 0.00399 0.00251 2.12726 R15 2.08060 0.00025 0.00021 0.00001 0.00022 2.08082 A1 2.10826 -0.00093 -0.00055 -0.00108 -0.00164 2.10662 A2 2.04722 0.00051 0.00021 0.00180 0.00202 2.04924 A3 2.12764 0.00042 0.00035 -0.00073 -0.00037 2.12727 A4 2.10627 -0.00067 -0.00023 0.00049 0.00025 2.10652 A5 2.04783 0.00039 0.00006 0.00122 0.00128 2.04911 A6 2.12898 0.00029 0.00018 -0.00161 -0.00144 2.12754 A7 2.15150 0.00002 0.00011 0.00042 0.00053 2.15203 A8 2.12137 0.00002 -0.00004 -0.00124 -0.00128 2.12009 A9 2.01021 -0.00004 -0.00009 0.00088 0.00079 2.01100 A10 2.02320 0.00063 -0.00035 -0.00094 -0.00130 2.02190 A11 1.88169 -0.00063 0.00034 -0.00283 -0.00248 1.87921 A12 1.88190 0.00086 -0.00156 0.01161 0.01003 1.89193 A13 1.89764 0.00042 0.00012 0.00445 0.00459 1.90223 A14 1.91663 -0.00147 0.00133 -0.01303 -0.01168 1.90495 A15 1.85545 0.00018 0.00013 0.00106 0.00120 1.85665 A16 2.01870 0.00109 0.00076 0.00305 0.00390 2.02260 A17 1.88994 0.00047 -0.00852 0.01347 0.00486 1.89480 A18 1.89844 0.00013 0.00342 0.00223 0.00565 1.90409 A19 1.90379 -0.00150 0.00112 -0.01431 -0.01302 1.89077 A20 1.87175 0.00038 0.00259 0.00666 0.00930 1.88105 A21 1.87655 -0.00069 0.00042 -0.01257 -0.01215 1.86440 A22 2.15416 -0.00017 -0.00015 -0.00202 -0.00214 2.15201 A23 2.11852 0.00031 -0.00047 0.00153 0.00111 2.11963 A24 2.01051 -0.00014 0.00049 0.00049 0.00102 2.01153 D1 0.02790 0.00010 -0.00089 0.00564 0.00474 0.03264 D2 -3.09774 -0.00005 -0.00265 -0.00135 -0.00401 -3.10175 D3 -3.12457 0.00008 0.00062 0.00446 0.00508 -3.11950 D4 0.03297 -0.00006 -0.00114 -0.00253 -0.00367 0.02930 D5 -0.02323 0.00033 0.00541 0.00403 0.00944 -0.01378 D6 3.11816 0.00006 -0.00014 0.00379 0.00364 3.12181 D7 3.12976 0.00035 0.00382 0.00525 0.00908 3.13883 D8 -0.01204 0.00008 -0.00172 0.00501 0.00328 -0.00876 D9 0.03463 -0.00020 -0.00137 -0.00974 -0.01112 0.02351 D10 -3.12233 -0.00006 -0.00257 -0.00509 -0.00767 -3.12999 D11 -3.12367 -0.00005 0.00047 -0.00239 -0.00194 -3.12561 D12 0.00256 0.00009 -0.00073 0.00226 0.00151 0.00407 D13 -0.09424 -0.00018 -0.00073 0.00441 0.00367 -0.09057 D14 2.03646 0.00031 -0.00055 0.00739 0.00684 2.04330 D15 -2.25001 0.00064 -0.00101 0.01301 0.01201 -2.23800 D16 3.06182 -0.00031 0.00040 0.00005 0.00043 3.06225 D17 -1.09067 0.00018 0.00058 0.00303 0.00361 -1.08706 D18 0.90604 0.00051 0.00013 0.00865 0.00878 0.91482 D19 0.09182 0.00062 0.00471 0.00471 0.00945 0.10126 D20 2.23389 -0.00022 0.00032 -0.00138 -0.00111 2.23278 D21 -2.01493 -0.00071 -0.00209 -0.00774 -0.00982 -2.02474 D22 -2.03040 0.00068 0.00441 0.00560 0.01003 -2.02037 D23 0.11167 -0.00016 0.00002 -0.00049 -0.00052 0.11115 D24 2.14604 -0.00065 -0.00240 -0.00685 -0.00923 2.13681 D25 2.22936 0.00103 0.00344 0.00900 0.01248 2.24183 D26 -1.91176 0.00020 -0.00095 0.00291 0.00192 -1.90984 D27 0.12261 -0.00029 -0.00337 -0.00344 -0.00679 0.11583 D28 -0.03881 -0.00065 -0.00729 -0.00883 -0.01612 -0.05494 D29 3.10297 -0.00039 -0.00203 -0.00860 -0.01065 3.09232 D30 -2.17353 -0.00086 0.00244 -0.01751 -0.01505 -2.18859 D31 0.96825 -0.00061 0.00770 -0.01728 -0.00958 0.95867 D32 2.08231 0.00052 -0.00013 0.00108 0.00098 2.08329 D33 -1.05909 0.00078 0.00513 0.00131 0.00645 -1.05264 Item Value Threshold Converged? Maximum Force 0.006426 0.000450 NO RMS Force 0.001233 0.000300 NO Maximum Displacement 0.018313 0.001800 NO RMS Displacement 0.005597 0.001200 NO Predicted change in Energy=-1.545982D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759105 -0.990114 0.001400 2 6 0 0.689134 -0.973418 -0.019919 3 6 0 1.359548 0.185870 -0.101015 4 6 0 0.693853 1.509846 -0.144394 5 6 0 -0.826176 1.486194 -0.215033 6 6 0 -1.458937 0.150607 -0.097088 7 1 0 -1.253102 -1.969062 0.090492 8 1 0 1.207333 -1.942537 0.025719 9 1 0 2.459605 0.212827 -0.129003 10 1 0 1.009228 2.081305 0.773455 11 1 0 -1.232344 2.142869 0.600752 12 1 0 -2.560056 0.150512 -0.100743 13 1 0 1.095309 2.080331 -1.026693 14 1 0 -1.156538 1.937964 -1.191745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448492 0.000000 3 C 2.425307 1.341633 0.000000 4 C 2.895193 2.486386 1.482547 0.000000 5 C 2.486654 2.895501 2.545826 1.521853 0.000000 6 C 1.341905 2.425613 2.818708 2.546424 1.482596 7 H 1.100141 2.185355 3.392100 3.993571 3.494912 8 H 2.185080 1.099911 2.137603 3.494503 3.993660 9 H 3.438628 2.133927 1.100743 2.190976 3.524942 10 H 3.627215 3.172261 2.116624 1.126265 2.167943 11 H 3.224711 3.713294 3.322683 2.160138 1.123254 12 H 2.134218 3.439038 3.919763 3.526701 2.191677 13 H 3.731415 3.240980 2.125014 1.124754 2.168846 14 H 3.186721 3.640855 3.254261 2.168911 1.125700 6 7 8 9 10 6 C 0.000000 7 H 2.137885 0.000000 8 H 3.391951 2.461430 0.000000 9 H 3.919166 4.311961 2.497543 0.000000 10 H 3.252274 4.689355 4.097519 2.531646 0.000000 11 H 2.123072 4.143522 4.793039 4.229431 2.249058 12 H 1.101125 2.497458 4.311619 5.020127 4.151142 13 H 3.333493 4.812559 4.159758 2.480871 1.802206 14 H 2.117632 4.113187 4.704082 4.145118 2.927986 11 12 13 14 11 H 0.000000 12 H 2.494875 0.000000 13 H 2.840855 4.235951 0.000000 14 H 1.805763 2.520939 2.262372 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.285368 -0.711807 0.018685 2 6 0 1.271459 0.736330 -0.010220 3 6 0 0.111287 1.410081 -0.016527 4 6 0 -1.214504 0.748519 0.034059 5 6 0 -1.200104 -0.771967 -0.028818 6 6 0 0.138570 -1.408434 0.002063 7 1 0 2.266670 -1.208504 0.044138 8 1 0 2.242938 1.251584 -0.033582 9 1 0 0.085679 2.510039 -0.049282 10 1 0 -1.721435 1.071137 0.986640 11 1 0 -1.801071 -1.171191 0.832087 12 1 0 0.135227 -2.509549 0.005076 13 1 0 -1.842389 1.146692 -0.809914 14 1 0 -1.718076 -1.106538 -0.970608 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1413025 5.0150361 2.6265006 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5869778425 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.279614295630E-01 A.U. after 10 cycles Convg = 0.9135D-08 -V/T = 1.0014 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 0.000275105 -0.000264560 -0.000529322 2 6 -0.000599364 -0.000376688 -0.000008058 3 6 -0.000252466 0.000920893 -0.000068258 4 6 0.000399308 -0.000669436 0.000466660 5 6 0.000852147 -0.001154808 -0.001221369 6 6 0.000326275 0.000587900 0.000655950 7 1 0.000028937 0.000111659 -0.000009947 8 1 0.000049209 -0.000030193 -0.000025487 9 1 0.000200724 -0.000087521 0.000155987 10 1 -0.000002800 -0.000009025 -0.000190806 11 1 -0.001072180 0.000722359 0.000339831 12 1 0.000090763 -0.000000894 0.000237706 13 1 -0.000237323 -0.000031380 -0.000086964 14 1 -0.000058333 0.000281694 0.000284079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001221369 RMS 0.000470784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000709940 RMS 0.000193883 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -1.77D-04 DEPred=-1.55D-04 R= 1.15D+00 SS= 1.41D+00 RLast= 5.54D-02 DXNew= 2.4000D+00 1.6635D-01 Trust test= 1.15D+00 RLast= 5.54D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00953 0.01907 0.02014 0.02160 0.02171 Eigenvalues --- 0.02190 0.02348 0.03722 0.03921 0.05561 Eigenvalues --- 0.05821 0.06610 0.09841 0.10399 0.11785 Eigenvalues --- 0.15973 0.16000 0.16009 0.16153 0.20671 Eigenvalues --- 0.21979 0.22004 0.24692 0.33718 0.33722 Eigenvalues --- 0.33784 0.33918 0.35318 0.36941 0.37222 Eigenvalues --- 0.37784 0.41175 0.44911 0.45573 0.56909 Eigenvalues --- 0.81687 RFO step: Lambda=-2.68625404D-05 EMin= 9.52676489D-03 Quartic linear search produced a step of 0.18198. Iteration 1 RMS(Cart)= 0.00364247 RMS(Int)= 0.00001182 Iteration 2 RMS(Cart)= 0.00001191 RMS(Int)= 0.00000515 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73725 -0.00045 0.00036 -0.00123 -0.00087 2.73639 R2 2.53583 0.00003 0.00156 -0.00121 0.00034 2.53618 R3 2.07897 -0.00011 0.00051 -0.00072 -0.00020 2.07876 R4 2.53532 0.00038 0.00142 -0.00014 0.00129 2.53661 R5 2.07853 0.00005 0.00052 -0.00019 0.00033 2.07886 R6 2.80161 -0.00046 -0.00055 -0.00080 -0.00135 2.80025 R7 2.08010 0.00019 0.00013 0.00055 0.00068 2.08078 R8 2.87589 -0.00040 0.00037 -0.00108 -0.00072 2.87517 R9 2.12833 -0.00016 -0.00024 -0.00020 -0.00044 2.12789 R10 4.08207 0.00047 0.00142 0.00645 0.00786 4.08993 R11 2.12548 -0.00003 -0.00016 0.00005 -0.00011 2.12536 R12 2.80170 -0.00046 -0.00038 -0.00049 -0.00087 2.80083 R13 2.12264 0.00071 -0.00022 0.00285 0.00263 2.12527 R14 2.12726 -0.00012 0.00046 -0.00022 0.00024 2.12750 R15 2.08082 -0.00009 0.00004 -0.00033 -0.00029 2.08053 A1 2.10662 -0.00010 -0.00030 -0.00024 -0.00055 2.10607 A2 2.04924 0.00008 0.00037 0.00028 0.00064 2.04989 A3 2.12727 0.00003 -0.00007 0.00001 -0.00005 2.12722 A4 2.10652 -0.00014 0.00005 -0.00027 -0.00024 2.10628 A5 2.04911 0.00010 0.00023 0.00029 0.00053 2.04963 A6 2.12754 0.00004 -0.00026 -0.00001 -0.00028 2.12726 A7 2.15203 0.00000 0.00010 0.00021 0.00031 2.15234 A8 2.12009 -0.00010 -0.00023 -0.00083 -0.00106 2.11903 A9 2.01100 0.00010 0.00014 0.00062 0.00077 2.01177 A10 2.02190 0.00012 -0.00024 0.00025 0.00000 2.02191 A11 1.87921 0.00001 -0.00045 0.00190 0.00145 1.88066 A12 1.89193 0.00004 0.00183 -0.00073 0.00109 1.89302 A13 1.90223 0.00000 0.00083 -0.00008 0.00075 1.90298 A14 1.90495 -0.00022 -0.00213 -0.00144 -0.00356 1.90139 A15 1.85665 0.00005 0.00022 0.00014 0.00036 1.85701 A16 2.02260 -0.00011 0.00071 -0.00097 -0.00028 2.02232 A17 1.89480 0.00020 0.00089 0.00372 0.00461 1.89941 A18 1.90409 0.00013 0.00103 0.00029 0.00130 1.90539 A19 1.89077 -0.00011 -0.00237 -0.00035 -0.00271 1.88806 A20 1.88105 0.00017 0.00169 0.00125 0.00294 1.88399 A21 1.86440 -0.00030 -0.00221 -0.00435 -0.00656 1.85785 A22 2.15201 0.00022 -0.00039 0.00095 0.00055 2.15256 A23 2.11963 -0.00013 0.00020 -0.00074 -0.00053 2.11909 A24 2.01153 -0.00009 0.00019 -0.00023 -0.00004 2.01149 D1 0.03264 -0.00003 0.00086 -0.00193 -0.00107 0.03157 D2 -3.10175 -0.00006 -0.00073 -0.00299 -0.00372 -3.10547 D3 -3.11950 0.00007 0.00092 0.00320 0.00413 -3.11537 D4 0.02930 0.00003 -0.00067 0.00214 0.00147 0.03077 D5 -0.01378 0.00020 0.00172 0.00799 0.00970 -0.00408 D6 3.12181 0.00009 0.00066 0.00486 0.00552 3.12733 D7 3.13883 0.00010 0.00165 0.00262 0.00427 -3.14008 D8 -0.00876 -0.00001 0.00060 -0.00051 0.00009 -0.00867 D9 0.02351 -0.00008 -0.00202 -0.00331 -0.00534 0.01817 D10 -3.12999 -0.00006 -0.00139 -0.00313 -0.00452 -3.13451 D11 -3.12561 -0.00004 -0.00035 -0.00220 -0.00256 -3.12817 D12 0.00407 -0.00003 0.00028 -0.00202 -0.00174 0.00233 D13 -0.09057 -0.00001 0.00067 0.00241 0.00308 -0.08750 D14 2.04330 0.00008 0.00125 0.00394 0.00519 2.04849 D15 -2.23800 0.00016 0.00219 0.00471 0.00691 -2.23110 D16 3.06225 -0.00002 0.00008 0.00224 0.00232 3.06457 D17 -1.08706 0.00007 0.00066 0.00378 0.00443 -1.08263 D18 0.91482 0.00015 0.00160 0.00455 0.00615 0.92097 D19 0.10126 0.00016 0.00172 0.00303 0.00475 0.10601 D20 2.23278 0.00009 -0.00020 0.00481 0.00461 2.23738 D21 -2.02474 -0.00008 -0.00179 0.00183 0.00005 -2.02470 D22 -2.02037 0.00006 0.00183 0.00042 0.00225 -2.01812 D23 0.11115 -0.00001 -0.00009 0.00220 0.00211 0.11326 D24 2.13681 -0.00018 -0.00168 -0.00077 -0.00245 2.13436 D25 2.24183 0.00013 0.00227 0.00109 0.00336 2.24520 D26 -1.90984 0.00006 0.00035 0.00287 0.00322 -1.90662 D27 0.11583 -0.00012 -0.00124 -0.00010 -0.00134 0.11449 D28 -0.05494 -0.00026 -0.00293 -0.00835 -0.01129 -0.06623 D29 3.09232 -0.00016 -0.00194 -0.00540 -0.00734 3.08498 D30 -2.18859 -0.00036 -0.00274 -0.01228 -0.01502 -2.20361 D31 0.95867 -0.00026 -0.00174 -0.00933 -0.01107 0.94759 D32 2.08329 -0.00004 0.00018 -0.00766 -0.00748 2.07581 D33 -1.05264 0.00006 0.00117 -0.00471 -0.00353 -1.05618 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.017243 0.001800 NO RMS Displacement 0.003644 0.001200 NO Predicted change in Energy=-1.756433D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758705 -0.990797 -0.001073 2 6 0 0.689073 -0.974308 -0.022704 3 6 0 1.359763 0.185923 -0.099181 4 6 0 0.694521 1.509296 -0.143441 5 6 0 -0.825016 1.485733 -0.216494 6 6 0 -1.457775 0.151116 -0.093435 7 1 0 -1.253404 -1.969266 0.088052 8 1 0 1.207719 -1.943460 0.021321 9 1 0 2.460296 0.212103 -0.123074 10 1 0 1.009242 2.082625 0.773179 11 1 0 -1.237697 2.145865 0.595142 12 1 0 -2.558743 0.151718 -0.091619 13 1 0 1.093709 2.079226 -1.027050 14 1 0 -1.155231 1.937418 -1.193440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448033 0.000000 3 C 2.425325 1.342315 0.000000 4 C 2.895271 2.486543 1.481830 0.000000 5 C 2.486766 2.895138 2.544902 1.521474 0.000000 6 C 1.342086 2.424983 2.817759 2.545492 1.482137 7 H 1.100033 2.185275 3.392424 3.993544 3.494751 8 H 2.185152 1.100085 2.138202 3.494573 3.993486 9 H 3.438578 2.134215 1.101103 2.191138 3.524789 10 H 3.629190 3.175024 2.116921 1.126032 2.168002 11 H 3.228552 3.718824 3.327199 2.164299 1.124647 12 H 2.133934 3.438167 3.918662 3.525539 2.191118 13 H 3.729491 3.239832 2.125164 1.124694 2.165812 14 H 3.186442 3.640086 3.254278 2.169647 1.125826 6 7 8 9 10 6 C 0.000000 7 H 2.137926 0.000000 8 H 3.391943 2.462163 0.000000 9 H 3.918658 4.312135 2.497248 0.000000 10 H 3.250834 4.691139 4.100493 2.531340 0.000000 11 H 2.121696 4.146286 4.799156 4.234433 2.254868 12 H 1.100969 2.496951 4.311468 5.019500 4.148106 13 H 3.331563 4.810684 4.158615 2.484126 1.802213 14 H 2.119532 4.112668 4.703231 4.146616 2.928074 11 12 13 14 11 H 0.000000 12 H 2.488658 0.000000 13 H 2.841021 4.234468 0.000000 14 H 1.802575 2.524396 2.259541 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.281317 -0.719588 0.016897 2 6 0 1.276362 0.728149 -0.011963 3 6 0 0.119661 1.409212 -0.014205 4 6 0 -1.209591 0.756105 0.034397 5 6 0 -1.204587 -0.763944 -0.031270 6 6 0 0.129570 -1.408461 0.005511 7 1 0 2.259099 -1.222912 0.042950 8 1 0 2.250882 1.237966 -0.036153 9 1 0 0.101780 2.509802 -0.042660 10 1 0 -1.717158 1.080895 0.985625 11 1 0 -1.812322 -1.166249 0.825257 12 1 0 0.119243 -2.509351 0.013741 13 1 0 -1.834045 1.156003 -0.811225 14 1 0 -1.723867 -1.094992 -0.973735 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1438872 5.0141892 2.6268245 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5887257075 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.279384166732E-01 A.U. after 10 cycles Convg = 0.4589D-08 -V/T = 1.0014 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 -0.000017491 0.000033279 -0.000190470 2 6 0.000202139 0.000215829 -0.000061891 3 6 -0.000146563 -0.000251341 -0.000104233 4 6 -0.000073908 -0.000063909 0.000319880 5 6 -0.000092215 -0.000340555 -0.000252730 6 6 0.000222251 0.000136143 -0.000003808 7 1 0.000011246 0.000050708 -0.000019978 8 1 -0.000008438 0.000098362 -0.000032389 9 1 -0.000042221 -0.000039559 0.000116696 10 1 0.000024034 -0.000004445 -0.000074151 11 1 -0.000244539 0.000340346 0.000099712 12 1 -0.000051040 -0.000010132 0.000227663 13 1 0.000122265 -0.000022202 -0.000111837 14 1 0.000094481 -0.000142524 0.000087535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340555 RMS 0.000149170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000416761 RMS 0.000089681 Search for a local minimum. Step number 7 out of a maximum of 82 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 6 7 DE= -2.30D-05 DEPred=-1.76D-05 R= 1.31D+00 SS= 1.41D+00 RLast= 3.52D-02 DXNew= 2.4000D+00 1.0568D-01 Trust test= 1.31D+00 RLast= 3.52D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00872 0.01274 0.02002 0.02139 0.02160 Eigenvalues --- 0.02178 0.02360 0.03714 0.03854 0.05723 Eigenvalues --- 0.05945 0.06874 0.10342 0.10531 0.12402 Eigenvalues --- 0.15947 0.16002 0.16012 0.16139 0.20617 Eigenvalues --- 0.21978 0.22072 0.24877 0.33722 0.33779 Eigenvalues --- 0.33861 0.33953 0.34942 0.37166 0.37224 Eigenvalues --- 0.37787 0.41227 0.44876 0.47041 0.57240 Eigenvalues --- 0.82939 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.86501406D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43603 -0.43603 Iteration 1 RMS(Cart)= 0.00373665 RMS(Int)= 0.00001030 Iteration 2 RMS(Cart)= 0.00001075 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000379 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73639 -0.00003 -0.00038 0.00036 -0.00001 2.73637 R2 2.53618 -0.00008 0.00015 0.00031 0.00046 2.53663 R3 2.07876 -0.00005 -0.00009 0.00004 -0.00005 2.07871 R4 2.53661 -0.00042 0.00056 -0.00091 -0.00035 2.53626 R5 2.07886 -0.00009 0.00014 -0.00025 -0.00011 2.07875 R6 2.80025 -0.00003 -0.00059 0.00011 -0.00047 2.79978 R7 2.08078 -0.00005 0.00030 -0.00027 0.00003 2.08081 R8 2.87517 -0.00001 -0.00031 0.00064 0.00032 2.87549 R9 2.12789 -0.00006 -0.00019 -0.00010 -0.00029 2.12760 R10 4.08993 0.00014 0.00343 0.00131 0.00474 4.09467 R11 2.12536 0.00012 -0.00005 0.00043 0.00038 2.12574 R12 2.80083 -0.00022 -0.00038 -0.00027 -0.00065 2.80018 R13 2.12527 0.00026 0.00115 0.00045 0.00160 2.12687 R14 2.12750 -0.00016 0.00010 -0.00028 -0.00017 2.12733 R15 2.08053 0.00005 -0.00013 0.00032 0.00019 2.08072 A1 2.10607 0.00003 -0.00024 0.00019 -0.00007 2.10600 A2 2.04989 0.00000 0.00028 -0.00003 0.00026 2.05014 A3 2.12722 -0.00003 -0.00002 -0.00016 -0.00018 2.12704 A4 2.10628 -0.00001 -0.00010 -0.00005 -0.00016 2.10612 A5 2.04963 0.00005 0.00023 0.00032 0.00055 2.05019 A6 2.12726 -0.00004 -0.00012 -0.00026 -0.00038 2.12688 A7 2.15234 0.00002 0.00013 0.00006 0.00019 2.15253 A8 2.11903 -0.00006 -0.00046 -0.00021 -0.00067 2.11836 A9 2.01177 0.00003 0.00033 0.00014 0.00048 2.01224 A10 2.02191 0.00003 0.00000 0.00009 0.00008 2.02198 A11 1.88066 0.00004 0.00063 0.00031 0.00094 1.88160 A12 1.89302 -0.00015 0.00048 -0.00156 -0.00108 1.89194 A13 1.90298 -0.00001 0.00033 0.00049 0.00082 1.90380 A14 1.90139 0.00009 -0.00155 0.00081 -0.00074 1.90064 A15 1.85701 -0.00001 0.00016 -0.00016 -0.00001 1.85700 A16 2.02232 -0.00008 -0.00012 -0.00031 -0.00044 2.02188 A17 1.89941 -0.00004 0.00201 0.00030 0.00231 1.90172 A18 1.90539 0.00005 0.00057 -0.00009 0.00048 1.90587 A19 1.88806 0.00011 -0.00118 0.00125 0.00007 1.88813 A20 1.88399 -0.00001 0.00128 -0.00102 0.00026 1.88425 A21 1.85785 -0.00003 -0.00286 -0.00011 -0.00297 1.85488 A22 2.15256 0.00001 0.00024 -0.00021 0.00002 2.15258 A23 2.11909 -0.00004 -0.00023 -0.00002 -0.00025 2.11885 A24 2.01149 0.00003 -0.00002 0.00022 0.00021 2.01170 D1 0.03157 0.00001 -0.00047 0.00161 0.00114 0.03271 D2 -3.10547 -0.00003 -0.00162 -0.00040 -0.00203 -3.10750 D3 -3.11537 0.00005 0.00180 0.00193 0.00373 -3.11164 D4 0.03077 0.00001 0.00064 -0.00008 0.00057 0.03134 D5 -0.00408 0.00009 0.00423 0.00258 0.00681 0.00273 D6 3.12733 0.00008 0.00241 0.00246 0.00486 3.13219 D7 -3.14008 0.00005 0.00186 0.00224 0.00410 -3.13599 D8 -0.00867 0.00004 0.00004 0.00212 0.00215 -0.00652 D9 0.01817 -0.00007 -0.00233 -0.00321 -0.00554 0.01264 D10 -3.13451 -0.00007 -0.00197 -0.00387 -0.00584 -3.14036 D11 -3.12817 -0.00003 -0.00112 -0.00111 -0.00223 -3.13040 D12 0.00233 -0.00003 -0.00076 -0.00177 -0.00253 -0.00020 D13 -0.08750 0.00003 0.00134 0.00074 0.00208 -0.08542 D14 2.04849 0.00007 0.00226 0.00167 0.00393 2.05242 D15 -2.23110 0.00001 0.00301 0.00085 0.00386 -2.22724 D16 3.06457 0.00003 0.00101 0.00136 0.00237 3.06694 D17 -1.08263 0.00007 0.00193 0.00229 0.00422 -1.07841 D18 0.92097 0.00001 0.00268 0.00147 0.00415 0.92512 D19 0.10601 0.00005 0.00207 0.00304 0.00511 0.11113 D20 2.23738 0.00011 0.00201 0.00470 0.00671 2.24409 D21 -2.02470 0.00008 0.00002 0.00469 0.00471 -2.01999 D22 -2.01812 -0.00002 0.00098 0.00220 0.00318 -2.01493 D23 0.11326 0.00005 0.00092 0.00386 0.00477 0.11803 D24 2.13436 0.00002 -0.00107 0.00384 0.00278 2.13713 D25 2.24520 -0.00005 0.00147 0.00168 0.00315 2.24835 D26 -1.90662 0.00001 0.00140 0.00334 0.00474 -1.90187 D27 0.11449 -0.00002 -0.00058 0.00333 0.00275 0.11723 D28 -0.06623 -0.00011 -0.00492 -0.00478 -0.00970 -0.07593 D29 3.08498 -0.00010 -0.00320 -0.00466 -0.00787 3.07711 D30 -2.20361 -0.00010 -0.00655 -0.00593 -0.01248 -2.21608 D31 0.94759 -0.00009 -0.00483 -0.00581 -0.01064 0.93695 D32 2.07581 -0.00011 -0.00326 -0.00592 -0.00918 2.06663 D33 -1.05618 -0.00010 -0.00154 -0.00580 -0.00734 -1.06352 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.017744 0.001800 NO RMS Displacement 0.003737 0.001200 NO Predicted change in Energy=-6.115137D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758448 -0.990931 -0.002641 2 6 0 0.689296 -0.974565 -0.026121 3 6 0 1.359788 0.185857 -0.098064 4 6 0 0.694652 1.509009 -0.142099 5 6 0 -0.824937 1.485546 -0.217617 6 6 0 -1.457524 0.151652 -0.090071 7 1 0 -1.253371 -1.969285 0.086194 8 1 0 1.208403 -1.943500 0.015749 9 1 0 2.460425 0.211700 -0.117789 10 1 0 1.008782 2.082956 0.774146 11 1 0 -1.241494 2.150389 0.589352 12 1 0 -2.558567 0.152568 -0.082229 13 1 0 1.094638 2.078253 -1.026047 14 1 0 -1.153891 1.933543 -1.196578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448027 0.000000 3 C 2.425048 1.342130 0.000000 4 C 2.894935 2.486286 1.481579 0.000000 5 C 2.486679 2.895119 2.544898 1.521645 0.000000 6 C 1.342328 2.425136 2.817530 2.544993 1.481792 7 H 1.100008 2.185415 3.392225 3.993175 3.494526 8 H 2.185459 1.100028 2.137763 3.494092 3.993405 9 H 3.438128 2.133664 1.101117 2.191245 3.525089 10 H 3.629777 3.176623 2.117296 1.125876 2.168644 11 H 3.232906 3.724526 3.331455 2.166807 1.125493 12 H 2.134092 3.438341 3.918528 3.525188 2.191035 13 H 3.728428 3.237877 2.124293 1.124896 2.165555 14 H 3.183458 3.636536 3.252648 2.170084 1.125734 6 7 8 9 10 6 C 0.000000 7 H 2.138018 0.000000 8 H 3.392348 2.462917 0.000000 9 H 3.918507 4.311680 2.496052 0.000000 10 H 3.249534 4.691617 4.102117 2.530695 0.000000 11 H 2.122083 4.150304 4.805304 4.238250 2.258857 12 H 1.101071 2.496831 4.311979 5.019466 4.145570 13 H 3.331872 4.809656 4.156053 2.484819 1.802246 14 H 2.119360 4.109436 4.699110 4.146300 2.929715 11 12 13 14 11 H 0.000000 12 H 2.485355 0.000000 13 H 2.841167 4.236149 0.000000 14 H 1.801178 2.527204 2.259625 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.275896 0.728980 0.016110 2 6 0 -1.281748 -0.718723 -0.013952 3 6 0 -0.130261 -1.408207 -0.012319 4 6 0 1.203622 -0.765101 0.035077 5 6 0 1.210147 0.754974 -0.033728 6 6 0 -0.118721 1.409223 0.008409 7 1 0 -2.249744 1.239807 0.042476 8 1 0 -2.259706 -1.221735 -0.039228 9 1 0 -0.121216 -2.509029 -0.036154 10 1 0 1.710211 -1.092654 0.985695 11 1 0 1.826659 1.156942 0.817783 12 1 0 -0.100274 2.510054 0.022164 13 1 0 1.823690 -1.170801 -0.811276 14 1 0 1.727517 1.080534 -0.979041 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1438143 5.0147617 2.6269883 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5886912311 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.279302853999E-01 A.U. after 14 cycles Convg = 0.3327D-08 -V/T = 1.0014 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 -0.000183910 0.000262314 -0.000136857 2 6 0.000021609 0.000031920 0.000057803 3 6 0.000064523 -0.000222185 -0.000079747 4 6 -0.000311440 0.000244911 0.000141563 5 6 -0.000211538 0.000154023 0.000238436 6 6 0.000207740 -0.000331759 -0.000153754 7 1 0.000022239 0.000044094 0.000007191 8 1 -0.000043848 0.000029983 -0.000041703 9 1 -0.000028649 0.000026217 0.000021168 10 1 -0.000019515 -0.000014732 -0.000007484 11 1 0.000213892 0.000008249 -0.000102190 12 1 0.000013626 -0.000021561 0.000177077 13 1 0.000092909 0.000007619 -0.000031167 14 1 0.000162362 -0.000219093 -0.000090336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331759 RMS 0.000142711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000362053 RMS 0.000068720 Search for a local minimum. Step number 8 out of a maximum of 82 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 6 7 8 DE= -8.13D-06 DEPred=-6.12D-06 R= 1.33D+00 SS= 1.41D+00 RLast= 3.23D-02 DXNew= 2.4000D+00 9.6993D-02 Trust test= 1.33D+00 RLast= 3.23D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00500 0.01247 0.02003 0.02136 0.02167 Eigenvalues --- 0.02182 0.02381 0.03708 0.03862 0.05765 Eigenvalues --- 0.06100 0.07694 0.10346 0.10766 0.12035 Eigenvalues --- 0.15996 0.16015 0.16117 0.16141 0.20930 Eigenvalues --- 0.21978 0.22077 0.24862 0.33722 0.33773 Eigenvalues --- 0.33876 0.33943 0.35811 0.36909 0.37225 Eigenvalues --- 0.37807 0.41973 0.45228 0.47640 0.58051 Eigenvalues --- 0.80346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-9.95611636D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52646 -0.55309 0.02663 Iteration 1 RMS(Cart)= 0.00377974 RMS(Int)= 0.00001011 Iteration 2 RMS(Cart)= 0.00001031 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73637 -0.00004 0.00002 -0.00014 -0.00013 2.73625 R2 2.53663 -0.00036 0.00023 -0.00075 -0.00052 2.53611 R3 2.07871 -0.00005 -0.00002 -0.00012 -0.00014 2.07857 R4 2.53626 -0.00007 -0.00022 0.00049 0.00028 2.53653 R5 2.07875 -0.00005 -0.00007 -0.00001 -0.00008 2.07867 R6 2.79978 0.00013 -0.00021 0.00031 0.00010 2.79988 R7 2.08081 -0.00003 0.00000 0.00005 0.00004 2.08085 R8 2.87549 -0.00004 0.00019 -0.00050 -0.00031 2.87518 R9 2.12760 -0.00002 -0.00014 -0.00011 -0.00025 2.12735 R10 4.09467 -0.00016 0.00229 -0.00118 0.00111 4.09578 R11 2.12574 0.00006 0.00020 0.00014 0.00034 2.12609 R12 2.80018 0.00003 -0.00032 0.00007 -0.00025 2.79993 R13 2.12687 -0.00003 0.00077 -0.00013 0.00064 2.12751 R14 2.12733 -0.00006 -0.00010 -0.00005 -0.00015 2.12718 R15 2.08072 -0.00001 0.00011 -0.00011 0.00000 2.08072 A1 2.10600 0.00005 -0.00002 -0.00005 -0.00008 2.10592 A2 2.05014 -0.00002 0.00012 0.00004 0.00016 2.05030 A3 2.12704 -0.00002 -0.00009 0.00002 -0.00007 2.12697 A4 2.10612 0.00001 -0.00008 -0.00007 -0.00015 2.10597 A5 2.05019 -0.00003 0.00028 -0.00020 0.00008 2.05027 A6 2.12688 0.00002 -0.00019 0.00026 0.00007 2.12695 A7 2.15253 -0.00003 0.00009 -0.00008 0.00000 2.15254 A8 2.11836 0.00004 -0.00032 0.00025 -0.00008 2.11828 A9 2.01224 -0.00001 0.00023 -0.00017 0.00007 2.01231 A10 2.02198 -0.00007 0.00004 -0.00028 -0.00025 2.02173 A11 1.88160 0.00006 0.00046 0.00044 0.00090 1.88250 A12 1.89194 -0.00006 -0.00060 -0.00031 -0.00090 1.89104 A13 1.90380 -0.00001 0.00041 0.00017 0.00058 1.90438 A14 1.90064 0.00010 -0.00030 -0.00005 -0.00034 1.90030 A15 1.85700 -0.00001 -0.00001 0.00006 0.00004 1.85705 A16 2.02188 0.00001 -0.00023 0.00004 -0.00020 2.02167 A17 1.90172 -0.00007 0.00109 -0.00046 0.00064 1.90236 A18 1.90587 -0.00005 0.00022 -0.00074 -0.00052 1.90535 A19 1.88813 0.00009 0.00011 0.00120 0.00131 1.88944 A20 1.88425 -0.00005 0.00006 -0.00073 -0.00067 1.88358 A21 1.85488 0.00008 -0.00139 0.00079 -0.00059 1.85429 A22 2.15258 0.00004 -0.00001 0.00016 0.00014 2.15272 A23 2.11885 -0.00006 -0.00012 -0.00036 -0.00047 2.11838 A24 2.01170 0.00002 0.00011 0.00020 0.00032 2.01202 D1 0.03271 0.00000 0.00063 0.00052 0.00115 0.03386 D2 -3.10750 0.00000 -0.00097 0.00036 -0.00060 -3.10810 D3 -3.11164 0.00002 0.00186 0.00175 0.00361 -3.10803 D4 0.03134 0.00003 0.00026 0.00160 0.00186 0.03319 D5 0.00273 0.00002 0.00333 0.00235 0.00568 0.00840 D6 3.13219 0.00005 0.00241 0.00241 0.00483 3.13702 D7 -3.13599 0.00000 0.00204 0.00106 0.00311 -3.13288 D8 -0.00652 0.00003 0.00113 0.00112 0.00226 -0.00426 D9 0.01264 -0.00002 -0.00277 -0.00124 -0.00401 0.00863 D10 -3.14036 -0.00001 -0.00295 -0.00157 -0.00453 3.13830 D11 -3.13040 -0.00002 -0.00110 -0.00108 -0.00218 -3.13258 D12 -0.00020 -0.00002 -0.00128 -0.00141 -0.00269 -0.00290 D13 -0.08542 0.00002 0.00101 -0.00077 0.00024 -0.08517 D14 2.05242 0.00001 0.00193 -0.00040 0.00153 2.05395 D15 -2.22724 -0.00001 0.00185 -0.00026 0.00159 -2.22565 D16 3.06694 0.00002 0.00119 -0.00046 0.00073 3.06767 D17 -1.07841 0.00000 0.00211 -0.00008 0.00202 -1.07639 D18 0.92512 -0.00001 0.00202 0.00005 0.00207 0.92720 D19 0.11113 0.00000 0.00257 0.00327 0.00583 0.11696 D20 2.24409 0.00007 0.00341 0.00452 0.00792 2.25201 D21 -2.01999 0.00010 0.00248 0.00480 0.00728 -2.01271 D22 -2.01493 -0.00003 0.00161 0.00276 0.00437 -2.01057 D23 0.11803 0.00004 0.00246 0.00400 0.00646 0.12449 D24 2.13713 0.00007 0.00153 0.00429 0.00582 2.14295 D25 2.24835 -0.00006 0.00157 0.00262 0.00419 2.25254 D26 -1.90187 0.00001 0.00241 0.00387 0.00628 -1.89559 D27 0.11723 0.00004 0.00148 0.00416 0.00564 0.12287 D28 -0.07593 -0.00002 -0.00481 -0.00423 -0.00903 -0.08496 D29 3.07711 -0.00005 -0.00395 -0.00428 -0.00822 3.06889 D30 -2.21608 -0.00001 -0.00617 -0.00459 -0.01076 -2.22685 D31 0.93695 -0.00003 -0.00531 -0.00465 -0.00995 0.92700 D32 2.06663 -0.00013 -0.00463 -0.00576 -0.01039 2.05624 D33 -1.06352 -0.00016 -0.00377 -0.00581 -0.00958 -1.07310 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.017190 0.001800 NO RMS Displacement 0.003780 0.001200 NO Predicted change in Energy=-3.341130D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758475 -0.990928 -0.003753 2 6 0 0.689172 -0.974785 -0.029178 3 6 0 1.359719 0.185991 -0.097512 4 6 0 0.694470 1.509182 -0.140391 5 6 0 -0.824802 1.485284 -0.218756 6 6 0 -1.457199 0.151853 -0.087045 7 1 0 -1.253557 -1.969087 0.085434 8 1 0 1.208210 -1.943829 0.009879 9 1 0 2.460422 0.211966 -0.114420 10 1 0 1.007299 2.082747 0.776375 11 1 0 -1.243727 2.155099 0.583331 12 1 0 -2.558183 0.152902 -0.073132 13 1 0 1.095650 2.078832 -1.023767 14 1 0 -1.151247 1.927968 -1.200880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447961 0.000000 3 C 2.425011 1.342276 0.000000 4 C 2.894870 2.486461 1.481630 0.000000 5 C 2.486414 2.894822 2.544601 1.521479 0.000000 6 C 1.342051 2.424783 2.817145 2.544576 1.481659 7 H 1.099934 2.185399 3.392203 3.993014 3.494144 8 H 2.185419 1.099987 2.137901 3.494251 3.993022 9 H 3.438096 2.133769 1.101139 2.191354 3.524900 10 H 3.629606 3.177833 2.117914 1.125744 2.168834 11 H 3.236916 3.729268 3.334496 2.167392 1.125831 12 H 2.133568 3.437867 3.918118 3.524737 2.191132 13 H 3.728490 3.237130 2.123800 1.125078 2.165289 14 H 3.179204 3.631254 3.249131 2.169491 1.125656 6 7 8 9 10 6 C 0.000000 7 H 2.137663 0.000000 8 H 3.392003 2.463055 0.000000 9 H 3.918178 4.311678 2.496184 0.000000 10 H 3.247707 4.691079 4.103802 2.530791 0.000000 11 H 2.123198 4.154144 4.810618 4.240677 2.260446 12 H 1.101072 2.496003 4.311483 5.019123 4.142297 13 H 3.332827 4.809859 4.154864 2.484896 1.802314 14 H 2.118683 4.105132 4.692950 4.143575 2.931350 11 12 13 14 11 H 0.000000 12 H 2.483452 0.000000 13 H 2.839236 4.238326 0.000000 14 H 1.800985 2.530245 2.258910 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.276897 0.727121 0.015669 2 6 0 -1.280705 -0.720496 -0.015636 3 6 0 -0.128073 -1.408335 -0.010966 4 6 0 1.204850 -0.763107 0.036206 5 6 0 1.208800 0.756642 -0.036217 6 6 0 -0.120823 1.408716 0.010849 7 1 0 -2.251310 1.236661 0.042930 8 1 0 -2.257853 -1.224896 -0.042698 9 1 0 -0.117459 -2.509232 -0.031451 10 1 0 1.712291 -1.088135 0.987079 11 1 0 1.830708 1.162257 0.810069 12 1 0 -0.104274 2.509495 0.030119 13 1 0 1.825196 -1.169498 -0.809854 14 1 0 1.719796 1.080095 -0.985619 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1448348 5.0148342 2.6274081 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5922159990 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.279254144610E-01 A.U. after 10 cycles Convg = 0.2333D-08 -V/T = 1.0014 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 0.000004028 -0.000004998 -0.000021727 2 6 0.000190534 0.000200219 0.000048049 3 6 0.000007215 -0.000367765 -0.000013971 4 6 -0.000180938 0.000218085 0.000020865 5 6 -0.000319542 0.000386043 0.000381075 6 6 -0.000120554 -0.000083061 -0.000156949 7 1 0.000013997 -0.000022499 0.000018725 8 1 -0.000024471 0.000019175 -0.000025013 9 1 -0.000052993 0.000025365 -0.000051991 10 1 -0.000009954 -0.000039292 0.000048179 11 1 0.000341054 -0.000198716 -0.000216754 12 1 -0.000011971 0.000020664 0.000096435 13 1 0.000064279 0.000022819 0.000052584 14 1 0.000099317 -0.000176040 -0.000179508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386043 RMS 0.000157645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000257764 RMS 0.000065078 Search for a local minimum. Step number 9 out of a maximum of 82 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 6 7 8 9 DE= -4.87D-06 DEPred=-3.34D-06 R= 1.46D+00 SS= 1.41D+00 RLast= 3.25D-02 DXNew= 2.4000D+00 9.7498D-02 Trust test= 1.46D+00 RLast= 3.25D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00244 0.01525 0.02039 0.02131 0.02166 Eigenvalues --- 0.02190 0.02432 0.03725 0.03873 0.05780 Eigenvalues --- 0.06076 0.06887 0.09811 0.10541 0.11863 Eigenvalues --- 0.15998 0.16018 0.16065 0.16229 0.21288 Eigenvalues --- 0.21992 0.22172 0.24911 0.33723 0.33779 Eigenvalues --- 0.33879 0.33937 0.36644 0.37197 0.37776 Eigenvalues --- 0.39400 0.41765 0.45253 0.52819 0.56926 Eigenvalues --- 0.81086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-8.55104094D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.76732 -0.42805 -0.62909 0.28981 Iteration 1 RMS(Cart)= 0.00531405 RMS(Int)= 0.00001911 Iteration 2 RMS(Cart)= 0.00001936 RMS(Int)= 0.00000376 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000376 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73625 0.00007 0.00015 -0.00011 0.00004 2.73629 R2 2.53611 0.00007 -0.00035 0.00040 0.00006 2.53617 R3 2.07857 0.00002 -0.00006 0.00000 -0.00006 2.07851 R4 2.53653 -0.00024 -0.00028 -0.00015 -0.00042 2.53611 R5 2.07867 -0.00003 -0.00019 0.00004 -0.00015 2.07852 R6 2.79988 0.00013 0.00031 0.00006 0.00037 2.80024 R7 2.08085 -0.00005 -0.00016 0.00006 -0.00010 2.08076 R8 2.87518 0.00009 0.00008 -0.00017 -0.00009 2.87508 R9 2.12735 0.00002 -0.00016 -0.00003 -0.00019 2.12716 R10 4.09578 -0.00019 0.00018 -0.00102 -0.00084 4.09494 R11 2.12609 -0.00001 0.00043 -0.00013 0.00030 2.12639 R12 2.79993 0.00009 -0.00016 0.00016 -0.00001 2.79992 R13 2.12751 -0.00026 0.00027 -0.00052 -0.00025 2.12726 R14 2.12718 0.00006 -0.00024 0.00031 0.00007 2.12725 R15 2.08072 0.00001 0.00015 -0.00010 0.00006 2.08078 A1 2.10592 0.00003 0.00007 -0.00004 0.00002 2.10594 A2 2.05030 -0.00004 0.00002 -0.00014 -0.00011 2.05019 A3 2.12697 0.00001 -0.00010 0.00018 0.00009 2.12705 A4 2.10597 0.00004 -0.00010 0.00002 -0.00008 2.10589 A5 2.05027 -0.00003 0.00010 -0.00009 0.00001 2.05028 A6 2.12695 -0.00001 0.00000 0.00006 0.00007 2.12702 A7 2.15254 0.00001 -0.00002 -0.00003 -0.00005 2.15248 A8 2.11828 0.00002 0.00002 0.00006 0.00009 2.11837 A9 2.01231 -0.00004 -0.00001 -0.00004 -0.00005 2.01227 A10 2.02173 -0.00002 -0.00017 -0.00009 -0.00027 2.02147 A11 1.88250 0.00001 0.00059 0.00000 0.00060 1.88309 A12 1.89104 -0.00004 -0.00138 0.00039 -0.00098 1.89006 A13 1.90438 0.00000 0.00050 0.00025 0.00076 1.90514 A14 1.90030 0.00005 0.00052 -0.00060 -0.00008 1.90022 A15 1.85705 -0.00001 -0.00007 0.00006 -0.00002 1.85703 A16 2.02167 0.00000 -0.00023 -0.00015 -0.00040 2.02128 A17 1.90236 -0.00006 -0.00006 -0.00034 -0.00040 1.90196 A18 1.90535 -0.00005 -0.00062 -0.00014 -0.00076 1.90459 A19 1.88944 0.00005 0.00181 0.00030 0.00212 1.89156 A20 1.88358 -0.00004 -0.00128 -0.00014 -0.00142 1.88216 A21 1.85429 0.00010 0.00044 0.00056 0.00100 1.85529 A22 2.15272 -0.00007 -0.00005 -0.00020 -0.00026 2.15246 A23 2.11838 0.00005 -0.00029 0.00018 -0.00010 2.11828 A24 2.01202 0.00002 0.00033 0.00001 0.00035 2.01237 D1 0.03386 0.00001 0.00158 0.00120 0.00278 0.03664 D2 -3.10810 0.00002 -0.00007 0.00090 0.00083 -3.10727 D3 -3.10803 0.00001 0.00284 0.00199 0.00482 -3.10320 D4 0.03319 0.00002 0.00119 0.00169 0.00288 0.03607 D5 0.00840 -0.00001 0.00385 0.00146 0.00531 0.01371 D6 3.13702 0.00002 0.00375 0.00094 0.00469 -3.14148 D7 -3.13288 -0.00002 0.00254 0.00063 0.00317 -3.12971 D8 -0.00426 0.00002 0.00244 0.00011 0.00255 -0.00171 D9 0.00863 0.00000 -0.00341 -0.00036 -0.00377 0.00485 D10 3.13830 0.00001 -0.00414 -0.00075 -0.00489 3.13341 D11 -3.13258 -0.00001 -0.00169 -0.00005 -0.00174 -3.13432 D12 -0.00290 0.00000 -0.00242 -0.00044 -0.00286 -0.00576 D13 -0.08517 -0.00001 0.00000 -0.00283 -0.00283 -0.08800 D14 2.05395 -0.00001 0.00101 -0.00255 -0.00155 2.05241 D15 -2.22565 -0.00004 0.00053 -0.00229 -0.00176 -2.22741 D16 3.06767 -0.00002 0.00069 -0.00247 -0.00177 3.06590 D17 -1.07639 -0.00002 0.00170 -0.00219 -0.00049 -1.07688 D18 0.92720 -0.00005 0.00122 -0.00192 -0.00070 0.92649 D19 0.11696 0.00001 0.00483 0.00499 0.00982 0.12678 D20 2.25201 0.00003 0.00702 0.00500 0.01202 2.26404 D21 -2.01271 0.00009 0.00717 0.00540 0.01258 -2.00013 D22 -2.01057 0.00000 0.00378 0.00485 0.00863 -2.00194 D23 0.12449 0.00002 0.00597 0.00486 0.01082 0.13531 D24 2.14295 0.00009 0.00612 0.00526 0.01138 2.15433 D25 2.25254 -0.00001 0.00331 0.00497 0.00828 2.26081 D26 -1.89559 0.00001 0.00549 0.00498 0.01047 -1.88512 D27 0.12287 0.00007 0.00565 0.00538 0.01103 0.13389 D28 -0.08496 0.00001 -0.00695 -0.00456 -0.01151 -0.09647 D29 3.06889 -0.00003 -0.00685 -0.00407 -0.01092 3.05797 D30 -2.22685 0.00004 -0.00814 -0.00423 -0.01237 -2.23921 D31 0.92700 0.00001 -0.00804 -0.00374 -0.01178 0.91522 D32 2.05624 -0.00008 -0.00892 -0.00497 -0.01389 2.04235 D33 -1.07310 -0.00012 -0.00882 -0.00448 -0.01330 -1.08640 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.020712 0.001800 NO RMS Displacement 0.005315 0.001200 NO Predicted change in Energy=-3.088551D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758485 -0.990778 -0.003968 2 6 0 0.689114 -0.974787 -0.033134 3 6 0 1.359503 0.186027 -0.097892 4 6 0 0.694020 1.509418 -0.137599 5 6 0 -0.824937 1.485119 -0.220834 6 6 0 -1.457306 0.152259 -0.083360 7 1 0 -1.253307 -1.968892 0.086721 8 1 0 1.208073 -1.943931 0.001994 9 1 0 2.460174 0.212278 -0.112996 10 1 0 1.004507 2.080379 0.781461 11 1 0 -1.245944 2.161441 0.574486 12 1 0 -2.558203 0.153654 -0.062172 13 1 0 1.097741 2.081455 -1.018471 14 1 0 -1.147199 1.919551 -1.208051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447982 0.000000 3 C 2.424782 1.342052 0.000000 4 C 2.894582 2.486405 1.481826 0.000000 5 C 2.486264 2.894601 2.544510 1.521429 0.000000 6 C 1.342083 2.424845 2.817049 2.544214 1.481656 7 H 1.099900 2.185317 3.391833 3.992623 3.494035 8 H 2.185381 1.099907 2.137670 3.494189 3.992639 9 H 3.437877 2.133578 1.101088 2.191456 3.524728 10 H 3.627264 3.177589 2.118455 1.125642 2.169284 11 H 3.241714 3.734913 3.338069 2.166947 1.125697 12 H 2.133563 3.437919 3.918002 3.524306 2.191389 13 H 3.730068 3.237048 2.123354 1.125235 2.165302 14 H 3.173472 3.623488 3.243626 2.168908 1.125692 6 7 8 9 10 6 C 0.000000 7 H 2.137715 0.000000 8 H 3.391983 2.462964 0.000000 9 H 3.918052 4.311303 2.496040 0.000000 10 H 3.244393 4.687961 4.104154 2.531566 0.000000 11 H 2.124676 4.159041 4.817056 4.243487 2.261402 12 H 1.101101 2.496021 4.311475 5.018977 4.137256 13 H 3.335341 4.811880 4.154186 2.483935 1.802346 14 H 2.117644 4.099717 4.683804 4.138486 2.934938 11 12 13 14 11 H 0.000000 12 H 2.481646 0.000000 13 H 2.834920 4.242270 0.000000 14 H 1.801582 2.534238 2.258741 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.276597 0.727384 -0.015947 2 6 0 1.280738 -0.720195 0.017931 3 6 0 0.128484 -1.408201 0.010089 4 6 0 -1.204653 -0.763081 -0.038638 5 6 0 -1.208871 0.756314 0.039899 6 6 0 0.120337 1.408737 -0.013529 7 1 0 2.250904 1.236949 -0.045105 8 1 0 2.257892 -1.224256 0.047704 9 1 0 0.118030 -2.509096 0.027878 10 1 0 -1.710081 -1.085108 -0.991482 11 1 0 -1.838555 1.164441 -0.799222 12 1 0 0.103598 2.509412 -0.039181 13 1 0 -1.826368 -1.172911 0.804964 14 1 0 -1.711203 1.074821 0.995618 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1451671 5.0151406 2.6278904 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5954962414 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.279201489002E-01 A.U. after 15 cycles Convg = 0.1990D-08 -V/T = 1.0014 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 -0.000024680 0.000020318 0.000016933 2 6 0.000019115 0.000004840 0.000088300 3 6 0.000092839 -0.000004602 0.000037361 4 6 0.000017570 0.000101835 -0.000107583 5 6 -0.000184704 0.000360056 0.000273770 6 6 -0.000164458 -0.000109308 -0.000031052 7 1 -0.000005960 -0.000035974 0.000029317 8 1 -0.000001601 -0.000039103 -0.000011993 9 1 -0.000016727 0.000029872 -0.000137059 10 1 -0.000025528 -0.000069491 0.000093815 11 1 0.000256820 -0.000262712 -0.000233169 12 1 0.000016824 0.000032178 0.000006481 13 1 -0.000002609 0.000049834 0.000130520 14 1 0.000023098 -0.000077743 -0.000155641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360056 RMS 0.000119481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000314377 RMS 0.000059359 Search for a local minimum. Step number 10 out of a maximum of 82 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 6 7 8 9 10 DE= -5.27D-06 DEPred=-3.09D-06 R= 1.70D+00 SS= 1.41D+00 RLast= 4.60D-02 DXNew= 2.4000D+00 1.3808D-01 Trust test= 1.70D+00 RLast= 4.60D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00113 0.01750 0.02104 0.02152 0.02167 Eigenvalues --- 0.02282 0.02479 0.03748 0.03899 0.05379 Eigenvalues --- 0.05825 0.06658 0.10024 0.10539 0.12213 Eigenvalues --- 0.15983 0.16021 0.16073 0.16261 0.21406 Eigenvalues --- 0.22049 0.22139 0.24961 0.33723 0.33781 Eigenvalues --- 0.33878 0.33973 0.36401 0.37253 0.37785 Eigenvalues --- 0.39659 0.43347 0.45734 0.51791 0.57919 Eigenvalues --- 0.86265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.63609724D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.68100 -0.22036 -0.52483 -0.04447 0.10866 Iteration 1 RMS(Cart)= 0.00804265 RMS(Int)= 0.00004280 Iteration 2 RMS(Cart)= 0.00004268 RMS(Int)= 0.00001151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001151 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73629 0.00009 0.00006 0.00008 0.00015 2.73644 R2 2.53617 0.00004 -0.00027 -0.00001 -0.00028 2.53589 R3 2.07851 0.00004 -0.00008 0.00000 -0.00008 2.07843 R4 2.53611 0.00008 -0.00028 0.00009 -0.00018 2.53593 R5 2.07852 0.00003 -0.00017 0.00006 -0.00011 2.07841 R6 2.80024 0.00002 0.00047 -0.00006 0.00042 2.80066 R7 2.08076 -0.00001 -0.00012 0.00003 -0.00010 2.08066 R8 2.87508 0.00012 -0.00015 0.00015 -0.00002 2.87507 R9 2.12716 0.00003 -0.00018 0.00002 -0.00016 2.12699 R10 4.09494 -0.00014 -0.00122 -0.00048 -0.00169 4.09324 R11 2.12639 -0.00008 0.00035 -0.00008 0.00026 2.12665 R12 2.79992 0.00011 0.00002 0.00012 0.00012 2.80005 R13 2.12726 -0.00031 -0.00027 -0.00043 -0.00070 2.12656 R14 2.12725 0.00010 -0.00004 0.00019 0.00015 2.12740 R15 2.08078 -0.00002 0.00006 -0.00008 -0.00002 2.08076 A1 2.10594 0.00001 0.00004 -0.00001 0.00001 2.10595 A2 2.05019 -0.00002 -0.00009 -0.00002 -0.00010 2.05009 A3 2.12705 0.00001 0.00004 0.00003 0.00008 2.12714 A4 2.10589 0.00003 -0.00009 0.00006 -0.00004 2.10585 A5 2.05028 -0.00004 -0.00005 -0.00006 -0.00011 2.05017 A6 2.12702 0.00000 0.00013 0.00000 0.00014 2.12715 A7 2.15248 -0.00002 -0.00008 -0.00020 -0.00030 2.15218 A8 2.11837 0.00005 0.00018 0.00015 0.00034 2.11872 A9 2.01227 -0.00003 -0.00011 0.00004 -0.00006 2.01220 A10 2.02147 -0.00002 -0.00030 -0.00024 -0.00058 2.02088 A11 1.88309 -0.00002 0.00060 -0.00019 0.00043 1.88352 A12 1.89006 0.00003 -0.00113 0.00034 -0.00078 1.88927 A13 1.90514 0.00001 0.00065 0.00032 0.00099 1.90613 A14 1.90022 -0.00001 0.00022 -0.00027 -0.00004 1.90018 A15 1.85703 0.00000 -0.00003 0.00006 0.00003 1.85705 A16 2.02128 0.00005 -0.00031 -0.00016 -0.00052 2.02075 A17 1.90196 0.00000 -0.00063 -0.00020 -0.00082 1.90114 A18 1.90459 -0.00004 -0.00093 0.00011 -0.00082 1.90377 A19 1.89156 -0.00005 0.00234 0.00026 0.00262 1.89418 A20 1.88216 -0.00001 -0.00161 -0.00029 -0.00189 1.88027 A21 1.85529 0.00006 0.00131 0.00033 0.00164 1.85693 A22 2.15246 -0.00006 -0.00017 -0.00028 -0.00049 2.15197 A23 2.11828 0.00006 -0.00021 0.00021 0.00002 2.11830 A24 2.01237 0.00000 0.00038 0.00006 0.00045 2.01283 D1 0.03664 0.00001 0.00246 0.00238 0.00484 0.04148 D2 -3.10727 0.00004 0.00082 0.00181 0.00263 -3.10464 D3 -3.10320 0.00000 0.00426 0.00249 0.00675 -3.09645 D4 0.03607 0.00002 0.00262 0.00193 0.00455 0.04062 D5 0.01371 -0.00004 0.00474 0.00116 0.00590 0.01962 D6 -3.14148 -0.00002 0.00450 0.00016 0.00466 -3.13681 D7 -3.12971 -0.00002 0.00286 0.00104 0.00390 -3.12581 D8 -0.00171 0.00000 0.00263 0.00003 0.00266 0.00095 D9 0.00485 0.00003 -0.00348 -0.00032 -0.00380 0.00105 D10 3.13341 0.00004 -0.00455 -0.00095 -0.00550 3.12791 D11 -3.13432 0.00001 -0.00177 0.00027 -0.00149 -3.13581 D12 -0.00576 0.00002 -0.00284 -0.00036 -0.00320 -0.00895 D13 -0.08800 -0.00005 -0.00228 -0.00477 -0.00705 -0.09505 D14 2.05241 -0.00005 -0.00116 -0.00466 -0.00582 2.04658 D15 -2.22741 -0.00005 -0.00147 -0.00451 -0.00597 -2.23338 D16 3.06590 -0.00006 -0.00127 -0.00417 -0.00544 3.06046 D17 -1.07688 -0.00007 -0.00016 -0.00406 -0.00422 -1.08110 D18 0.92649 -0.00006 -0.00046 -0.00391 -0.00437 0.92212 D19 0.12678 0.00003 0.00853 0.00761 0.01614 0.14293 D20 2.26404 -0.00001 0.01091 0.00768 0.01858 2.28262 D21 -2.00013 0.00004 0.01161 0.00802 0.01964 -1.98050 D22 -2.00194 0.00005 0.00744 0.00777 0.01521 -1.98672 D23 0.13531 0.00002 0.00981 0.00784 0.01765 0.15297 D24 2.15433 0.00007 0.01052 0.00819 0.01871 2.17304 D25 2.26081 0.00005 0.00700 0.00767 0.01467 2.27548 D26 -1.88512 0.00001 0.00937 0.00774 0.01710 -1.86802 D27 0.13389 0.00007 0.01008 0.00809 0.01816 0.15206 D28 -0.09647 0.00002 -0.01015 -0.00619 -0.01634 -0.11281 D29 3.05797 -0.00001 -0.00992 -0.00524 -0.01516 3.04280 D30 -2.23921 0.00003 -0.01095 -0.00602 -0.01696 -2.25617 D31 0.91522 0.00001 -0.01072 -0.00507 -0.01578 0.89944 D32 2.04235 -0.00001 -0.01284 -0.00639 -0.01923 2.02312 D33 -1.08640 -0.00004 -0.01261 -0.00544 -0.01806 -1.10446 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.027059 0.001800 NO RMS Displacement 0.008044 0.001200 NO Predicted change in Energy=-4.043435D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758629 -0.990372 -0.003026 2 6 0 0.688915 -0.974681 -0.038508 3 6 0 1.359325 0.186215 -0.099467 4 6 0 0.693467 1.509829 -0.133205 5 6 0 -0.825007 1.484730 -0.224423 6 6 0 -1.457464 0.152769 -0.078223 7 1 0 -1.253114 -1.968318 0.090720 8 1 0 1.207605 -1.944096 -0.009168 9 1 0 2.459943 0.212841 -0.114142 10 1 0 0.999749 2.075183 0.790616 11 1 0 -1.249233 2.170166 0.560800 12 1 0 -2.558135 0.154757 -0.047853 13 1 0 1.101247 2.087202 -1.008890 14 1 0 -1.140918 1.906971 -1.219047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448063 0.000000 3 C 2.424744 1.341956 0.000000 4 C 2.894224 2.486318 1.482046 0.000000 5 C 2.485871 2.893999 2.544222 1.521419 0.000000 6 C 1.341937 2.424801 2.817068 2.543844 1.481721 7 H 1.099856 2.185289 3.391610 3.992096 3.493728 8 H 2.185338 1.099848 2.137615 3.494184 3.991829 9 H 3.437916 2.133651 1.101037 2.191569 3.524310 10 H 3.622069 3.175804 2.118902 1.125557 2.169947 11 H 3.247705 3.742412 3.343141 2.166050 1.125328 12 H 2.133437 3.437884 3.917926 3.523694 2.191743 13 H 3.733947 3.238331 2.123065 1.125374 2.165367 14 H 3.165351 3.611908 3.235070 2.168350 1.125772 6 7 8 9 10 6 C 0.000000 7 H 2.137594 0.000000 8 H 3.391785 2.462864 0.000000 9 H 3.918032 4.311173 2.496347 0.000000 10 H 3.238588 4.681361 4.103348 2.533589 0.000000 11 H 2.126406 4.165098 4.825771 4.247900 2.262688 12 H 1.101092 2.495943 4.311320 5.018851 4.129116 13 H 3.339936 4.816575 4.154771 2.481906 1.802406 14 H 2.116342 4.092180 4.670127 4.130023 2.941002 11 12 13 14 11 H 0.000000 12 H 2.479023 0.000000 13 H 2.827643 4.248413 0.000000 14 H 1.802459 2.539774 2.259193 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.278684 -0.723333 -0.017083 2 6 0 -1.278147 0.724224 0.021190 3 6 0 -0.123866 1.408582 0.009665 4 6 0 1.207102 0.758803 -0.042988 5 6 0 1.206125 -0.760035 0.045590 6 6 0 -0.124764 -1.408360 -0.016923 7 1 0 -2.254612 -1.229493 -0.049493 8 1 0 -2.253617 1.231144 0.055216 9 1 0 -0.109579 2.509412 0.025549 10 1 0 1.708547 1.073688 -1.000213 11 1 0 1.845029 -1.174405 -0.782941 12 1 0 -0.111499 -2.508866 -0.050298 13 1 0 1.834312 1.171909 0.795115 14 1 0 1.694824 -1.072676 1.010365 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1452299 5.0159015 2.6286841 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.6004288796 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.279144301061E-01 A.U. after 14 cycles Convg = 0.2991D-08 -V/T = 1.0014 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 0.000117109 -0.000141367 0.000041333 2 6 -0.000069343 -0.000084646 0.000146057 3 6 0.000073811 0.000221143 0.000092066 4 6 0.000216065 -0.000056503 -0.000236147 5 6 0.000037335 0.000264634 0.000071655 6 6 -0.000291612 0.000103558 0.000099526 7 1 -0.000019041 -0.000067018 0.000049464 8 1 0.000023412 -0.000072155 -0.000001813 9 1 0.000004490 0.000009186 -0.000230592 10 1 -0.000056554 -0.000100624 0.000135968 11 1 0.000089794 -0.000254620 -0.000197253 12 1 0.000019728 0.000051127 -0.000083896 13 1 -0.000086493 0.000080929 0.000213770 14 1 -0.000058701 0.000046357 -0.000100138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291612 RMS 0.000130453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000290126 RMS 0.000080491 Search for a local minimum. Step number 11 out of a maximum of 82 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 6 7 8 9 10 11 DE= -5.72D-06 DEPred=-4.04D-06 R= 1.41D+00 SS= 1.41D+00 RLast= 6.99D-02 DXNew= 2.4000D+00 2.0982D-01 Trust test= 1.41D+00 RLast= 6.99D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00058 0.01724 0.02072 0.02105 0.02158 Eigenvalues --- 0.02246 0.02344 0.03721 0.03874 0.05709 Eigenvalues --- 0.05960 0.07487 0.10451 0.10731 0.13231 Eigenvalues --- 0.15986 0.16024 0.16055 0.16353 0.21189 Eigenvalues --- 0.22019 0.22099 0.25126 0.33723 0.33792 Eigenvalues --- 0.33888 0.34011 0.35824 0.37340 0.37775 Eigenvalues --- 0.38297 0.43475 0.45407 0.52626 0.58478 Eigenvalues --- 0.89085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.14421749D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.78362 1.61015 -1.20994 -0.57133 0.38750 Iteration 1 RMS(Cart)= 0.01026980 RMS(Int)= 0.00007135 Iteration 2 RMS(Cart)= 0.00006847 RMS(Int)= 0.00002744 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002744 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73644 0.00007 0.00000 0.00024 0.00027 2.73671 R2 2.53589 0.00026 -0.00013 -0.00014 -0.00027 2.53563 R3 2.07843 0.00007 -0.00008 0.00002 -0.00006 2.07837 R4 2.53593 0.00022 -0.00037 0.00009 -0.00025 2.53568 R5 2.07841 0.00007 -0.00016 0.00004 -0.00012 2.07829 R6 2.80066 -0.00007 0.00063 -0.00006 0.00057 2.80123 R7 2.08066 0.00001 -0.00012 -0.00004 -0.00016 2.08050 R8 2.87507 0.00008 -0.00031 0.00033 -0.00001 2.87506 R9 2.12699 0.00005 -0.00016 0.00004 -0.00013 2.12687 R10 4.09324 -0.00005 -0.00244 -0.00042 -0.00285 4.09039 R11 2.12665 -0.00016 0.00027 -0.00006 0.00021 2.12686 R12 2.80005 0.00009 0.00017 0.00012 0.00027 2.80031 R13 2.12656 -0.00029 -0.00071 -0.00053 -0.00125 2.12532 R14 2.12740 0.00012 0.00010 0.00015 0.00025 2.12765 R15 2.08076 -0.00002 0.00001 -0.00004 -0.00004 2.08073 A1 2.10595 -0.00002 0.00004 0.00002 0.00002 2.10597 A2 2.05009 0.00000 -0.00021 0.00001 -0.00018 2.04991 A3 2.12714 0.00003 0.00016 -0.00003 0.00015 2.12729 A4 2.10585 0.00001 -0.00007 0.00006 -0.00003 2.10582 A5 2.05017 -0.00002 -0.00016 -0.00004 -0.00019 2.04998 A6 2.12715 0.00001 0.00022 -0.00002 0.00021 2.12736 A7 2.15218 -0.00001 -0.00008 -0.00035 -0.00048 2.15170 A8 2.11872 0.00002 0.00030 0.00023 0.00055 2.11927 A9 2.01220 -0.00001 -0.00022 0.00011 -0.00010 2.01211 A10 2.02088 0.00003 -0.00032 -0.00043 -0.00085 2.02004 A11 1.88352 -0.00006 0.00054 -0.00034 0.00023 1.88375 A12 1.88927 0.00010 -0.00095 0.00035 -0.00057 1.88871 A13 1.90613 0.00001 0.00064 0.00046 0.00113 1.90726 A14 1.90018 -0.00010 0.00012 -0.00008 0.00007 1.90025 A15 1.85705 0.00001 -0.00002 0.00007 0.00004 1.85709 A16 2.02075 0.00005 -0.00031 -0.00030 -0.00073 2.02002 A17 1.90114 0.00007 -0.00116 -0.00022 -0.00135 1.89979 A18 1.90377 -0.00002 -0.00116 0.00016 -0.00098 1.90279 A19 1.89418 -0.00014 0.00260 0.00056 0.00321 1.89739 A20 1.88027 0.00004 -0.00179 -0.00063 -0.00239 1.87788 A21 1.85693 0.00000 0.00208 0.00049 0.00256 1.85949 A22 2.15197 -0.00006 -0.00024 -0.00046 -0.00078 2.15119 A23 2.11830 0.00009 -0.00013 0.00030 0.00022 2.11852 A24 2.01283 -0.00003 0.00037 0.00014 0.00055 2.01337 D1 0.04148 0.00002 0.00259 0.00392 0.00650 0.04798 D2 -3.10464 0.00005 0.00126 0.00307 0.00433 -3.10031 D3 -3.09645 -0.00001 0.00448 0.00367 0.00815 -3.08830 D4 0.04062 0.00003 0.00315 0.00282 0.00598 0.04659 D5 0.01962 -0.00006 0.00453 0.00133 0.00586 0.02547 D6 -3.13681 -0.00005 0.00453 -0.00003 0.00450 -3.13232 D7 -3.12581 -0.00003 0.00256 0.00158 0.00414 -3.12167 D8 0.00095 -0.00003 0.00256 0.00022 0.00278 0.00372 D9 0.00105 0.00006 -0.00303 -0.00040 -0.00342 -0.00237 D10 3.12791 0.00008 -0.00419 -0.00146 -0.00566 3.12226 D11 -3.13581 0.00002 -0.00164 0.00049 -0.00115 -3.13696 D12 -0.00895 0.00004 -0.00281 -0.00058 -0.00338 -0.01234 D13 -0.09505 -0.00009 -0.00317 -0.00756 -0.01073 -0.10578 D14 2.04658 -0.00010 -0.00214 -0.00751 -0.00966 2.03693 D15 -2.23338 -0.00006 -0.00236 -0.00743 -0.00978 -2.24317 D16 3.06046 -0.00011 -0.00207 -0.00655 -0.00863 3.05183 D17 -1.08110 -0.00012 -0.00104 -0.00651 -0.00755 -1.08865 D18 0.92212 -0.00008 -0.00126 -0.00642 -0.00768 0.91444 D19 0.14293 0.00005 0.00929 0.01174 0.02103 0.16396 D20 2.28262 -0.00004 0.01159 0.01210 0.02368 2.30629 D21 -1.98050 -0.00001 0.01279 0.01265 0.02545 -1.95505 D22 -1.98672 0.00010 0.00830 0.01213 0.02044 -1.96628 D23 0.15297 0.00000 0.01060 0.01249 0.02309 0.17605 D24 2.17304 0.00003 0.01180 0.01303 0.02486 2.19789 D25 2.27548 0.00013 0.00791 0.01184 0.01974 2.29522 D26 -1.86802 0.00003 0.01021 0.01219 0.02239 -1.84563 D27 0.15206 0.00006 0.01141 0.01274 0.02415 0.17621 D28 -0.11281 0.00002 -0.01041 -0.00922 -0.01962 -0.13243 D29 3.04280 0.00001 -0.01040 -0.00793 -0.01834 3.02446 D30 -2.25617 0.00001 -0.01071 -0.00916 -0.01986 -2.27603 D31 0.89944 0.00000 -0.01071 -0.00788 -0.01858 0.88086 D32 2.02312 0.00006 -0.01355 -0.00969 -0.02324 1.99988 D33 -1.10446 0.00005 -0.01354 -0.00841 -0.02196 -1.12641 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.033004 0.001800 NO RMS Displacement 0.010272 0.001200 NO Predicted change in Energy=-4.527584D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758834 -0.989743 -0.001039 2 6 0 0.688627 -0.974416 -0.044859 3 6 0 1.359096 0.186481 -0.102128 4 6 0 0.692716 1.510353 -0.127538 5 6 0 -0.825074 1.484229 -0.229183 6 6 0 -1.457748 0.153446 -0.072159 7 1 0 -1.252786 -1.967492 0.097115 8 1 0 1.206890 -1.944180 -0.022755 9 1 0 2.459603 0.213595 -0.117757 10 1 0 0.993277 2.067487 0.803050 11 1 0 -1.253030 2.180613 0.543335 12 1 0 -2.558058 0.156284 -0.031259 13 1 0 1.105773 2.095524 -0.995686 14 1 0 -1.132700 1.891013 -1.232953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448205 0.000000 3 C 2.424736 1.341823 0.000000 4 C 2.893696 2.486147 1.482345 0.000000 5 C 2.485351 2.893129 2.543795 1.521414 0.000000 6 C 1.341797 2.424818 2.817197 2.543376 1.481863 7 H 1.099826 2.185278 3.391345 3.991348 3.493392 8 H 2.185291 1.099786 2.137565 3.494161 3.990674 9 H 3.438020 2.133785 1.100952 2.191704 3.523638 10 H 3.614292 3.172528 2.119282 1.125491 2.170736 11 H 3.254494 3.751028 3.349087 2.164543 1.124669 12 H 2.133424 3.437968 3.917911 3.522826 2.192223 13 H 3.739646 3.240773 2.122985 1.125487 2.165498 14 H 3.155335 3.597148 3.223855 2.167715 1.125905 6 7 8 9 10 6 C 0.000000 7 H 2.137531 0.000000 8 H 3.391574 2.462706 0.000000 9 H 3.918078 4.311049 2.496860 0.000000 10 H 3.230645 4.671638 4.101349 2.536713 0.000000 11 H 2.128415 4.172037 4.835865 4.253215 2.264098 12 H 1.101073 2.496125 4.311248 5.018733 4.118342 13 H 3.346074 4.823393 4.156444 2.478965 1.802468 14 H 2.114767 4.083082 4.652630 4.118499 2.948936 11 12 13 14 11 H 0.000000 12 H 2.476119 0.000000 13 H 2.817761 4.256105 0.000000 14 H 1.803759 2.546565 2.260284 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.281730 -0.717398 -0.018992 2 6 0 -1.274327 0.730116 0.025108 3 6 0 -0.117095 1.409135 0.009749 4 6 0 1.210617 0.752563 -0.048903 5 6 0 1.202120 -0.765425 0.052787 6 6 0 -0.131219 -1.407862 -0.020673 7 1 0 -2.260059 -1.218531 -0.055812 8 1 0 -2.247346 1.241196 0.064616 9 1 0 -0.097150 2.509806 0.024652 10 1 0 1.705790 1.057664 -1.012463 11 1 0 1.851583 -1.187861 -0.762459 12 1 0 -0.122865 -2.508102 -0.062684 13 1 0 1.846263 1.169546 0.781037 14 1 0 1.673587 -1.070488 1.028655 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1451198 5.0169998 2.6298071 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.6071192017 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.279092334642E-01 A.U. after 10 cycles Convg = 0.5998D-08 -V/T = 1.0014 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 0.000275506 -0.000314405 0.000035876 2 6 -0.000213553 -0.000220334 0.000213846 3 6 0.000037564 0.000534689 0.000146236 4 6 0.000467356 -0.000272882 -0.000353312 5 6 0.000367472 0.000033245 -0.000269738 6 6 -0.000388820 0.000355710 0.000288817 7 1 -0.000030251 -0.000085170 0.000072014 8 1 0.000053205 -0.000105846 0.000008872 9 1 0.000041501 -0.000023371 -0.000328216 10 1 -0.000097827 -0.000132848 0.000173447 11 1 -0.000196647 -0.000155709 -0.000102798 12 1 0.000028359 0.000062936 -0.000179258 13 1 -0.000186395 0.000111136 0.000294368 14 1 -0.000157470 0.000212851 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534689 RMS 0.000224740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000464749 RMS 0.000122783 Search for a local minimum. Step number 12 out of a maximum of 82 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 6 7 8 9 10 11 12 DE= -5.20D-06 DEPred=-4.53D-06 R= 1.15D+00 SS= 1.41D+00 RLast= 8.95D-02 DXNew= 2.4000D+00 2.6851D-01 Trust test= 1.15D+00 RLast= 8.95D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00041 0.01459 0.01912 0.02104 0.02158 Eigenvalues --- 0.02198 0.02351 0.03715 0.03874 0.05755 Eigenvalues --- 0.06086 0.08181 0.10489 0.11053 0.14244 Eigenvalues --- 0.16013 0.16028 0.16074 0.16487 0.20761 Eigenvalues --- 0.21976 0.22110 0.25226 0.33723 0.33791 Eigenvalues --- 0.33930 0.34045 0.35504 0.37300 0.37512 Eigenvalues --- 0.37914 0.42953 0.45765 0.52981 0.58925 Eigenvalues --- 0.86430 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.29250771D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.82057 -0.76506 0.00000 -0.46924 0.41373 Iteration 1 RMS(Cart)= 0.01640489 RMS(Int)= 0.00016542 Iteration 2 RMS(Cart)= 0.00016983 RMS(Int)= 0.00003995 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003995 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73671 0.00001 0.00028 0.00009 0.00041 2.73712 R2 2.53563 0.00046 -0.00001 -0.00002 -0.00002 2.53561 R3 2.07837 0.00010 0.00000 0.00004 0.00004 2.07841 R4 2.53568 0.00040 -0.00035 0.00014 -0.00019 2.53549 R5 2.07829 0.00012 -0.00008 0.00001 -0.00007 2.07823 R6 2.80123 -0.00019 0.00047 0.00024 0.00070 2.80192 R7 2.08050 0.00005 -0.00016 -0.00011 -0.00027 2.08023 R8 2.87506 0.00001 0.00012 -0.00027 -0.00020 2.87485 R9 2.12687 0.00005 -0.00002 -0.00001 -0.00003 2.12684 R10 4.09039 0.00010 -0.00294 -0.00135 -0.00428 4.08612 R11 2.12686 -0.00024 0.00006 -0.00015 -0.00009 2.12678 R12 2.80031 0.00003 0.00033 0.00022 0.00053 2.80085 R13 2.12532 -0.00017 -0.00134 -0.00076 -0.00211 2.12321 R14 2.12765 0.00012 0.00028 0.00017 0.00045 2.12810 R15 2.08073 -0.00003 -0.00003 -0.00008 -0.00011 2.08061 A1 2.10597 -0.00007 0.00005 -0.00006 -0.00005 2.10592 A2 2.04991 0.00002 -0.00022 -0.00007 -0.00027 2.04964 A3 2.12729 0.00005 0.00016 0.00013 0.00032 2.12760 A4 2.10582 -0.00002 0.00003 -0.00008 -0.00008 2.10574 A5 2.04998 0.00001 -0.00020 -0.00010 -0.00028 2.04971 A6 2.12736 0.00001 0.00015 0.00018 0.00035 2.12771 A7 2.15170 0.00000 -0.00042 -0.00045 -0.00095 2.15075 A8 2.11927 -0.00002 0.00051 0.00028 0.00083 2.12010 A9 2.01211 0.00001 -0.00011 0.00014 0.00007 2.01217 A10 2.02004 0.00008 -0.00064 -0.00080 -0.00160 2.01844 A11 1.88375 -0.00009 -0.00013 -0.00031 -0.00038 1.88337 A12 1.88871 0.00018 -0.00019 0.00103 0.00089 1.88959 A13 1.90726 0.00000 0.00078 0.00045 0.00127 1.90854 A14 1.90025 -0.00021 0.00019 -0.00049 -0.00025 1.89999 A15 1.85709 0.00004 0.00001 0.00020 0.00020 1.85728 A16 2.02002 0.00004 -0.00057 -0.00058 -0.00131 2.01871 A17 1.89979 0.00016 -0.00144 -0.00039 -0.00179 1.89800 A18 1.90279 0.00002 -0.00067 -0.00031 -0.00095 1.90185 A19 1.89739 -0.00024 0.00235 0.00128 0.00369 1.90108 A20 1.87788 0.00011 -0.00187 -0.00091 -0.00273 1.87515 A21 1.85949 -0.00009 0.00249 0.00105 0.00352 1.86301 A22 2.15119 -0.00005 -0.00074 -0.00064 -0.00148 2.14971 A23 2.11852 0.00011 0.00037 0.00029 0.00071 2.11923 A24 2.01337 -0.00006 0.00036 0.00033 0.00074 2.01411 D1 0.04798 0.00001 0.00528 0.00544 0.01072 0.05870 D2 -3.10031 0.00006 0.00399 0.00534 0.00933 -3.09098 D3 -3.08830 -0.00001 0.00584 0.00576 0.01159 -3.07671 D4 0.04659 0.00003 0.00455 0.00566 0.01021 0.05680 D5 0.02547 -0.00007 0.00308 0.00196 0.00504 0.03052 D6 -3.13232 -0.00009 0.00221 0.00070 0.00292 -3.12940 D7 -3.12167 -0.00004 0.00250 0.00163 0.00413 -3.11755 D8 0.00372 -0.00005 0.00164 0.00037 0.00200 0.00573 D9 -0.00237 0.00009 -0.00157 0.00053 -0.00104 -0.00340 D10 3.12226 0.00011 -0.00335 -0.00117 -0.00451 3.11775 D11 -3.13696 0.00004 -0.00022 0.00064 0.00042 -3.13654 D12 -0.01234 0.00006 -0.00200 -0.00106 -0.00305 -0.01539 D13 -0.10578 -0.00014 -0.00946 -0.01265 -0.02209 -0.12787 D14 2.03693 -0.00015 -0.00897 -0.01285 -0.02183 2.01510 D15 -2.24317 -0.00007 -0.00912 -0.01225 -0.02134 -2.26451 D16 3.05183 -0.00016 -0.00778 -0.01105 -0.01883 3.03300 D17 -1.08865 -0.00018 -0.00730 -0.01125 -0.01856 -1.10721 D18 0.91444 -0.00009 -0.00744 -0.01065 -0.01808 0.89637 D19 0.16396 0.00009 0.01629 0.01841 0.03470 0.19866 D20 2.30629 -0.00008 0.01785 0.01938 0.03722 2.34351 D21 -1.95505 -0.00009 0.01966 0.02025 0.03992 -1.91513 D22 -1.96628 0.00015 0.01629 0.01903 0.03534 -1.93094 D23 0.17605 -0.00001 0.01785 0.02000 0.03786 0.21391 D24 2.19789 -0.00003 0.01966 0.02087 0.04055 2.23845 D25 2.29522 0.00022 0.01574 0.01881 0.03454 2.32976 D26 -1.84563 0.00006 0.01730 0.01978 0.03706 -1.80857 D27 0.17621 0.00004 0.01911 0.02065 0.03976 0.21597 D28 -0.13243 0.00002 -0.01391 -0.01404 -0.02795 -0.16038 D29 3.02446 0.00003 -0.01310 -0.01285 -0.02594 2.99852 D30 -2.27603 -0.00003 -0.01347 -0.01413 -0.02757 -2.30361 D31 0.88086 -0.00002 -0.01266 -0.01293 -0.02557 0.85529 D32 1.99988 0.00015 -0.01661 -0.01554 -0.03215 1.96773 D33 -1.12641 0.00016 -0.01579 -0.01434 -0.03015 -1.15656 Item Value Threshold Converged? Maximum Force 0.000465 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.052311 0.001800 NO RMS Displacement 0.016412 0.001200 NO Predicted change in Energy=-6.622142D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759028 -0.988575 0.004270 2 6 0 0.688176 -0.973901 -0.053243 3 6 0 1.358799 0.186903 -0.108160 4 6 0 0.691627 1.510993 -0.118470 5 6 0 -0.824773 1.483372 -0.237397 6 6 0 -1.458148 0.154655 -0.063905 7 1 0 -1.252062 -1.965911 0.111042 8 1 0 1.205665 -1.944225 -0.042012 9 1 0 2.459049 0.214536 -0.129881 10 1 0 0.981940 2.052173 0.824682 11 1 0 -1.259073 2.195180 0.515653 12 1 0 -2.557832 0.159092 -0.009995 13 1 0 1.112655 2.111488 -0.972145 14 1 0 -1.119242 1.867414 -1.254254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448420 0.000000 3 C 2.424784 1.341722 0.000000 4 C 2.892630 2.485752 1.482713 0.000000 5 C 2.484602 2.891559 2.542738 1.521307 0.000000 6 C 1.341787 2.424965 2.817479 2.542472 1.482144 7 H 1.099850 2.185314 3.391055 3.989921 3.493070 8 H 2.185274 1.099750 2.137647 3.494083 3.988643 9 H 3.438240 2.134068 1.100812 2.191965 3.522072 10 H 3.598638 3.164518 2.119304 1.125475 2.171580 11 H 3.263105 3.762777 3.357912 2.162280 1.123553 12 H 2.133786 3.438329 3.917959 3.521134 2.192925 13 H 3.750597 3.247182 2.123931 1.125442 2.165182 14 H 3.141705 3.575228 3.205984 2.167092 1.126144 6 7 8 9 10 6 C 0.000000 7 H 2.137728 0.000000 8 H 3.391412 2.462584 0.000000 9 H 3.918210 4.311002 2.497788 0.000000 10 H 3.216239 4.652424 4.095414 2.543610 0.000000 11 H 2.130554 4.180722 4.849804 4.261936 2.266735 12 H 1.101013 2.497063 4.311482 5.018620 4.100052 13 H 3.356058 4.836359 4.162044 2.473987 1.802552 14 H 2.113133 4.071371 4.626372 4.098828 2.961601 11 12 13 14 11 H 0.000000 12 H 2.471585 0.000000 13 H 2.801008 4.267325 0.000000 14 H 1.805424 2.556576 2.262858 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.285604 -0.709553 -0.023128 2 6 0 -1.269163 0.737779 0.030535 3 6 0 -0.108024 1.409805 0.011648 4 6 0 1.214956 0.744130 -0.059331 5 6 0 1.196682 -0.772055 0.064045 6 6 0 -0.139483 -1.407260 -0.025013 7 1 0 -2.267085 -1.203891 -0.067783 8 1 0 -2.238939 1.254164 0.078826 9 1 0 -0.080453 2.510127 0.029457 10 1 0 1.695911 1.033136 -1.034961 11 1 0 1.860683 -1.207086 -0.731079 12 1 0 -0.137055 -2.507045 -0.076949 13 1 0 1.866995 1.167555 0.754412 14 1 0 1.643750 -1.064038 1.055547 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1450499 5.0187373 2.6318604 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.6184944533 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.278942995429E-01 A.U. after 10 cycles Convg = 0.8532D-08 -V/T = 1.0014 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 0.000346888 -0.000400297 -0.000006278 2 6 -0.000376068 -0.000352328 0.000263773 3 6 -0.000018995 0.000862965 0.000167746 4 6 0.000738354 -0.000521996 -0.000396726 5 6 0.000725747 -0.000419979 -0.000788015 6 6 -0.000346221 0.000534234 0.000516499 7 1 -0.000032915 -0.000054821 0.000088979 8 1 0.000080357 -0.000114455 0.000021994 9 1 0.000095771 -0.000068737 -0.000405230 10 1 -0.000139398 -0.000154135 0.000204184 11 1 -0.000616739 0.000126794 0.000096824 12 1 0.000043388 0.000047432 -0.000258598 13 1 -0.000232822 0.000121300 0.000337489 14 1 -0.000267348 0.000394022 0.000157359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000862965 RMS 0.000364047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000540937 RMS 0.000164054 Search for a local minimum. Step number 13 out of a maximum of 82 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 6 7 8 9 10 11 12 13 DE= -1.49D-05 DEPred=-6.62D-06 R= 2.26D+00 SS= 1.41D+00 RLast= 1.43D-01 DXNew= 2.4000D+00 4.2967D-01 Trust test= 2.26D+00 RLast= 1.43D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.01088 0.01870 0.02105 0.02159 Eigenvalues --- 0.02192 0.02365 0.03711 0.03885 0.05780 Eigenvalues --- 0.06175 0.09065 0.10514 0.11525 0.14925 Eigenvalues --- 0.16016 0.16032 0.16171 0.17215 0.21810 Eigenvalues --- 0.21974 0.22592 0.25069 0.33724 0.33779 Eigenvalues --- 0.33954 0.33968 0.36866 0.37070 0.37768 Eigenvalues --- 0.40672 0.43457 0.47724 0.56230 0.63061 Eigenvalues --- 0.83057 Eigenvalue 1 is 7.72D-05 Eigenvector: D24 D21 D27 D23 D20 1 0.27926 0.27604 0.27340 0.26475 0.26153 D26 D22 D19 D25 D32 1 0.25890 0.24743 0.24420 0.24157 -0.22652 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.53706866D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80389 7.02731 -8.40471 0.00000 1.57351 Iteration 1 RMS(Cart)= 0.08373577 RMS(Int)= 0.00450361 Iteration 2 RMS(Cart)= 0.00456760 RMS(Int)= 0.00113932 Iteration 3 RMS(Cart)= 0.00000826 RMS(Int)= 0.00113928 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113928 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73712 -0.00008 0.00144 0.00063 0.00310 2.74022 R2 2.53561 0.00050 -0.00147 0.00186 0.00074 2.53635 R3 2.07841 0.00007 -0.00016 0.00050 0.00034 2.07876 R4 2.53549 0.00054 -0.00073 -0.00033 -0.00033 2.53515 R5 2.07823 0.00014 -0.00037 0.00007 -0.00030 2.07793 R6 2.80192 -0.00034 0.00249 0.00098 0.00322 2.80514 R7 2.08023 0.00010 -0.00074 -0.00064 -0.00138 2.07885 R8 2.87485 -0.00007 0.00015 -0.00109 -0.00240 2.87246 R9 2.12684 0.00006 -0.00030 -0.00012 -0.00042 2.12642 R10 4.08612 0.00034 -0.01463 -0.00632 -0.02050 4.06562 R11 2.12678 -0.00028 0.00060 -0.00092 -0.00032 2.12645 R12 2.80085 -0.00006 0.00154 0.00096 0.00186 2.80271 R13 2.12321 0.00013 -0.00660 -0.00454 -0.01147 2.11174 R14 2.12810 0.00006 0.00128 0.00134 0.00262 2.13072 R15 2.08061 -0.00006 -0.00028 -0.00023 -0.00051 2.08011 A1 2.10592 -0.00010 0.00007 -0.00037 -0.00170 2.10422 A2 2.04964 0.00006 -0.00081 -0.00056 -0.00067 2.04897 A3 2.12760 0.00005 0.00070 0.00093 0.00232 2.12993 A4 2.10574 -0.00005 0.00002 -0.00043 -0.00141 2.10434 A5 2.04971 0.00004 -0.00111 -0.00021 -0.00084 2.04886 A6 2.12771 0.00001 0.00103 0.00064 0.00215 2.12986 A7 2.15075 0.00000 -0.00255 -0.00208 -0.00697 2.14378 A8 2.12010 -0.00006 0.00292 0.00123 0.00525 2.12535 A9 2.01217 0.00007 -0.00050 0.00073 0.00132 2.01350 A10 2.01844 0.00012 -0.00413 -0.00391 -0.01251 2.00593 A11 1.88337 -0.00011 0.00003 -0.00157 -0.00006 1.88331 A12 1.88959 0.00021 -0.00128 0.00549 0.00554 1.89513 A13 1.90854 -0.00001 0.00473 0.00253 0.00829 1.91682 A14 1.89999 -0.00027 0.00070 -0.00295 -0.00081 1.89918 A15 1.85728 0.00005 0.00021 0.00082 0.00046 1.85775 A16 2.01871 0.00001 -0.00328 -0.00328 -0.01146 2.00725 A17 1.89800 0.00022 -0.00696 -0.00140 -0.00698 1.89102 A18 1.90185 0.00008 -0.00402 -0.00133 -0.00445 1.89740 A19 1.90108 -0.00031 0.01373 0.00532 0.02072 1.92181 A20 1.87515 0.00018 -0.01059 -0.00380 -0.01308 1.86207 A21 1.86301 -0.00021 0.01261 0.00519 0.01732 1.88033 A22 2.14971 0.00001 -0.00389 -0.00383 -0.01075 2.13895 A23 2.11923 0.00007 0.00147 0.00220 0.00517 2.12440 A24 2.01411 -0.00008 0.00234 0.00156 0.00538 2.01950 D1 0.05870 0.00002 0.03035 0.02442 0.05450 0.11320 D2 -3.09098 0.00006 0.02230 0.02349 0.04570 -3.04528 D3 -3.07671 -0.00001 0.03518 0.02572 0.06075 -3.01596 D4 0.05680 0.00004 0.02713 0.02478 0.05195 0.10875 D5 0.03052 -0.00006 0.02137 0.00837 0.02969 0.06021 D6 -3.12940 -0.00011 0.01544 0.00355 0.01919 -3.11020 D7 -3.11755 -0.00003 0.01631 0.00701 0.02314 -3.09441 D8 0.00573 -0.00008 0.01038 0.00219 0.01264 0.01836 D9 -0.00340 0.00010 -0.01126 0.00187 -0.00930 -0.01271 D10 3.11775 0.00013 -0.02141 -0.00540 -0.02658 3.09117 D11 -3.13654 0.00005 -0.00283 0.00285 -0.00007 -3.13661 D12 -0.01539 0.00008 -0.01298 -0.00442 -0.01735 -0.03273 D13 -0.12787 -0.00019 -0.05344 -0.05544 -0.10843 -0.23630 D14 2.01510 -0.00020 -0.05009 -0.05607 -0.10631 1.90879 D15 -2.26451 -0.00009 -0.05049 -0.05312 -0.10297 -2.36748 D16 3.03300 -0.00021 -0.04389 -0.04859 -0.09223 2.94078 D17 -1.10721 -0.00022 -0.04054 -0.04921 -0.09011 -1.19732 D18 0.89637 -0.00011 -0.04094 -0.04627 -0.08677 0.80960 D19 0.19866 0.00014 0.09603 0.08108 0.17697 0.37563 D20 2.34351 -0.00008 0.10630 0.08465 0.19059 2.53410 D21 -1.91513 -0.00016 0.11531 0.08933 0.20494 -1.71020 D22 -1.93094 0.00021 0.09521 0.08396 0.17954 -1.75141 D23 0.21391 -0.00001 0.10549 0.08753 0.19316 0.40707 D24 2.23845 -0.00010 0.11449 0.09221 0.20750 2.44595 D25 2.32976 0.00030 0.09199 0.08322 0.17486 2.50462 D26 -1.80857 0.00008 0.10226 0.08680 0.18848 -1.62009 D27 0.21597 -0.00001 0.11127 0.09148 0.20282 0.41879 D28 -0.16038 -0.00002 -0.08476 -0.06174 -0.14620 -0.30658 D29 2.99852 0.00002 -0.07915 -0.05720 -0.13629 2.86222 D30 -2.30361 -0.00008 -0.08412 -0.06176 -0.14503 -2.44864 D31 0.85529 -0.00003 -0.07851 -0.05722 -0.13513 0.72016 D32 1.96773 0.00023 -0.10034 -0.06855 -0.16899 1.79873 D33 -1.15656 0.00028 -0.09474 -0.06401 -0.15909 -1.31565 Item Value Threshold Converged? Maximum Force 0.000541 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.282525 0.001800 NO RMS Displacement 0.084326 0.001200 NO Predicted change in Energy=-3.413612D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759969 -0.981123 0.029453 2 6 0 0.684429 -0.969105 -0.098010 3 6 0 1.356226 0.191435 -0.137786 4 6 0 0.683836 1.513193 -0.071941 5 6 0 -0.821526 1.477343 -0.279596 6 6 0 -1.459053 0.163531 -0.020495 7 1 0 -1.246843 -1.956156 0.178891 8 1 0 1.196402 -1.941189 -0.143131 9 1 0 2.454738 0.223463 -0.187015 10 1 0 0.920356 1.972241 0.927824 11 1 0 -1.284503 2.263114 0.366147 12 1 0 -2.552707 0.179586 0.103212 13 1 0 1.141310 2.187315 -0.848155 14 1 0 -1.044943 1.739545 -1.353214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450061 0.000000 3 C 2.425106 1.341546 0.000000 4 C 2.883828 2.482435 1.484415 0.000000 5 C 2.478580 2.878538 2.533036 1.520039 0.000000 6 C 1.342180 2.425570 2.817859 2.533023 1.483131 7 H 1.100031 2.186493 3.389454 3.978293 3.489989 8 H 2.186070 1.099591 2.138611 3.492929 3.972030 9 H 3.439800 2.136383 1.100081 2.193796 3.509229 10 H 3.514672 3.124022 2.120561 1.125254 2.176451 11 H 3.303569 3.813053 3.394002 2.151432 1.117482 12 H 2.136959 3.440789 3.916372 3.504910 2.197204 13 H 3.797902 3.276346 2.129402 1.125270 2.163341 14 H 3.065129 3.450079 3.104758 2.163694 1.127529 6 7 8 9 10 6 C 0.000000 7 H 2.139594 0.000000 8 H 3.390624 2.464420 0.000000 9 H 3.917790 4.311186 2.504207 0.000000 10 H 3.135655 4.548621 4.066704 2.579810 0.000000 11 H 2.142010 4.223591 4.908199 4.295124 2.293794 12 H 1.100745 2.504476 4.314417 5.016040 3.994467 13 H 3.397442 4.891467 4.188633 2.453347 1.802548 14 H 2.105100 4.005786 4.476130 3.988269 3.019882 11 12 13 14 11 H 0.000000 12 H 2.453276 0.000000 13 H 2.713826 4.310666 0.000000 14 H 1.813207 2.613044 2.288075 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.307511 -0.661687 -0.043258 2 6 0 -1.236112 0.783023 0.058672 3 6 0 -0.051855 1.412092 0.019261 4 6 0 1.238715 0.690519 -0.112087 5 6 0 1.161086 -0.809237 0.122911 6 6 0 -0.187764 -1.401679 -0.048244 7 1 0 -2.306518 -1.114451 -0.127273 8 1 0 -2.184826 1.331105 0.151674 9 1 0 0.022470 2.509287 0.047824 10 1 0 1.646288 0.895037 -1.140801 11 1 0 1.890317 -1.310438 -0.559575 12 1 0 -0.218333 -2.496902 -0.154034 13 1 0 1.973383 1.134337 0.615595 14 1 0 1.477864 -1.026156 1.183062 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1478905 5.0324132 2.6491579 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7135846499 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.279248414965E-01 A.U. after 12 cycles Convg = 0.3130D-08 -V/T = 1.0014 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 0.000728520 -0.000560359 -0.000181416 2 6 -0.001271070 -0.000934226 0.000588963 3 6 -0.000163703 0.001985762 0.000507732 4 6 0.002463756 -0.001222708 -0.000801494 5 6 0.002617782 -0.002693839 -0.003040909 6 6 -0.000510124 0.000726821 0.001463115 7 1 0.000042865 0.000211918 0.000188253 8 1 0.000165467 -0.000103627 0.000084705 9 1 0.000298728 -0.000349467 -0.000885729 10 1 -0.000505309 -0.000257223 0.000367728 11 1 -0.002845092 0.001814728 0.001101375 12 1 0.000199283 -0.000161095 -0.000709558 13 1 -0.000490579 0.000061885 0.000465079 14 1 -0.000730525 0.001481429 0.000852156 ------------------------------------------------------------------- Cartesian Forces: Max 0.003040909 RMS 0.001206130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001825699 RMS 0.000465000 Search for a local minimum. Step number 14 out of a maximum of 82 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 13 14 DE= 3.05D-05 DEPred=-3.41D-06 R=-8.95D+00 Trust test=-8.95D+00 RLast= 7.33D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00041 0.01088 0.01874 0.02111 0.02159 Eigenvalues --- 0.02191 0.02362 0.03732 0.03966 0.05750 Eigenvalues --- 0.06165 0.08884 0.10379 0.11210 0.14055 Eigenvalues --- 0.16012 0.16028 0.16177 0.16574 0.20514 Eigenvalues --- 0.21796 0.22069 0.25042 0.33724 0.33771 Eigenvalues --- 0.33950 0.33961 0.36544 0.37071 0.37720 Eigenvalues --- 0.38933 0.42527 0.45982 0.53406 0.58663 Eigenvalues --- 0.82335 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.20900379D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.67875 -1.73921 -0.08674 0.00000 2.14720 Iteration 1 RMS(Cart)= 0.09329010 RMS(Int)= 0.00969703 Iteration 2 RMS(Cart)= 0.00872887 RMS(Int)= 0.00098737 Iteration 3 RMS(Cart)= 0.00008528 RMS(Int)= 0.00098298 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00098298 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74022 -0.00070 -0.00274 -0.00012 -0.00376 2.73646 R2 2.53635 0.00035 0.00096 -0.00102 -0.00036 2.53599 R3 2.07876 -0.00018 0.00010 -0.00043 -0.00033 2.07843 R4 2.53515 0.00112 0.00143 -0.00002 0.00078 2.53594 R5 2.07793 0.00017 0.00072 -0.00019 0.00054 2.07847 R6 2.80514 -0.00067 -0.00457 0.00067 -0.00368 2.80146 R7 2.07885 0.00033 0.00154 -0.00005 0.00149 2.08034 R8 2.87246 -0.00031 0.00125 0.00104 0.00351 2.87597 R9 2.12642 0.00012 0.00081 0.00008 0.00089 2.12731 R10 4.06562 0.00171 0.02515 -0.00041 0.02438 4.09000 R11 2.12645 -0.00048 -0.00074 -0.00009 -0.00083 2.12562 R12 2.80271 0.00007 -0.00253 0.00078 -0.00119 2.80152 R13 2.11174 0.00183 0.01220 0.00026 0.01272 2.12446 R14 2.13072 -0.00032 -0.00264 -0.00026 -0.00290 2.12782 R15 2.08011 -0.00028 0.00051 -0.00036 0.00015 2.08026 A1 2.10422 -0.00011 0.00058 0.00046 0.00224 2.10646 A2 2.04897 0.00012 0.00137 -0.00036 0.00042 2.04939 A3 2.12993 -0.00001 -0.00190 -0.00010 -0.00259 2.12734 A4 2.10434 -0.00006 0.00075 0.00030 0.00191 2.10625 A5 2.04886 0.00013 0.00148 -0.00041 0.00066 2.04953 A6 2.12986 -0.00006 -0.00215 0.00012 -0.00245 2.12741 A7 2.14378 -0.00007 0.00588 -0.00065 0.00724 2.15102 A8 2.12535 -0.00035 -0.00532 0.00025 -0.00603 2.11932 A9 2.01350 0.00042 -0.00022 0.00043 -0.00075 2.01275 A10 2.00593 0.00016 0.01037 -0.00072 0.01350 2.01943 A11 1.88331 -0.00011 -0.00061 -0.00011 -0.00204 1.88127 A12 1.89513 0.00045 -0.00071 -0.00042 -0.00223 1.89290 A13 1.91682 -0.00014 -0.00984 -0.00075 -0.01151 1.90531 A14 1.89918 -0.00053 0.00072 0.00135 0.00088 1.90006 A15 1.85775 0.00019 -0.00069 0.00075 0.00056 1.85831 A16 2.00725 -0.00011 0.00908 -0.00035 0.01298 2.02023 A17 1.89102 0.00044 0.01058 -0.00106 0.00838 1.89940 A18 1.89740 0.00029 0.00723 -0.00064 0.00574 1.90314 A19 1.92181 -0.00055 -0.02678 0.00059 -0.02758 1.89423 A20 1.86207 0.00062 0.01902 0.00012 0.01796 1.88002 A21 1.88033 -0.00074 -0.02184 0.00149 -0.01992 1.86042 A22 2.13895 0.00011 0.00923 -0.00054 0.01136 2.15031 A23 2.12440 -0.00013 -0.00364 -0.00021 -0.00516 2.11924 A24 2.01950 0.00001 -0.00540 0.00078 -0.00594 2.01356 D1 0.11320 0.00000 -0.06394 0.00159 -0.06221 0.05099 D2 -3.04528 0.00006 -0.04885 0.00267 -0.04616 -3.09144 D3 -3.01596 0.00001 -0.07540 0.00174 -0.07359 -3.08955 D4 0.10875 0.00007 -0.06031 0.00282 -0.05754 0.05121 D5 0.06021 -0.00006 -0.04518 -0.00115 -0.04634 0.01387 D6 -3.11020 -0.00022 -0.03185 0.00022 -0.03177 3.14121 D7 -3.09441 -0.00007 -0.03319 -0.00131 -0.03442 -3.12883 D8 0.01836 -0.00023 -0.01987 0.00007 -0.01985 -0.00149 D9 -0.01271 0.00019 0.02063 0.00160 0.02218 0.00947 D10 3.09117 0.00025 0.04178 0.00257 0.04420 3.13537 D11 -3.13661 0.00013 0.00484 0.00048 0.00536 -3.13125 D12 -0.03273 0.00018 0.02599 0.00145 0.02739 -0.00535 D13 -0.23630 -0.00038 0.11852 -0.00469 0.11356 -0.12274 D14 1.90879 -0.00054 0.11237 -0.00625 0.10627 2.01506 D15 -2.36748 -0.00015 0.11089 -0.00564 0.10473 -2.26275 D16 2.94078 -0.00042 0.09863 -0.00560 0.09289 3.03366 D17 -1.19732 -0.00058 0.09247 -0.00716 0.08560 -1.11172 D18 0.80960 -0.00018 0.09099 -0.00655 0.08406 0.89366 D19 0.37563 0.00030 -0.20817 0.00479 -0.20345 0.17218 D20 2.53410 -0.00016 -0.22865 0.00449 -0.22392 2.31019 D21 -1.71020 -0.00064 -0.24488 0.00533 -0.23987 -1.95007 D22 -1.75141 0.00044 -0.20705 0.00603 -0.20143 -1.95283 D23 0.40707 -0.00002 -0.22753 0.00573 -0.22189 0.18518 D24 2.44595 -0.00050 -0.24376 0.00657 -0.23784 2.20810 D25 2.50462 0.00060 -0.20122 0.00478 -0.19623 2.30839 D26 -1.62009 0.00014 -0.22171 0.00448 -0.21669 -1.83679 D27 0.41879 -0.00034 -0.23794 0.00532 -0.23265 0.18614 D28 -0.30658 -0.00010 0.18177 -0.00212 0.17956 -0.12702 D29 2.86222 0.00005 0.16918 -0.00341 0.16582 3.02804 D30 -2.44864 -0.00017 0.18247 -0.00093 0.18088 -2.26776 D31 0.72016 -0.00001 0.16988 -0.00221 0.16713 0.88729 D32 1.79873 0.00065 0.21173 -0.00307 0.20882 2.00755 D33 -1.31565 0.00080 0.19914 -0.00435 0.19507 -1.12058 Item Value Threshold Converged? Maximum Force 0.001826 0.000450 NO RMS Force 0.000465 0.000300 NO Maximum Displacement 0.329955 0.001800 NO RMS Displacement 0.097676 0.001200 NO Predicted change in Energy=-1.966981D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758603 -0.988928 0.005540 2 6 0 0.688635 -0.973959 -0.041226 3 6 0 1.359592 0.186328 -0.107638 4 6 0 0.693323 1.510510 -0.125978 5 6 0 -0.824628 1.484284 -0.232305 6 6 0 -1.458389 0.153305 -0.075320 7 1 0 -1.251923 -1.966374 0.110046 8 1 0 1.206330 -1.944135 -0.019303 9 1 0 2.459737 0.212321 -0.137904 10 1 0 0.988667 2.057146 0.812752 11 1 0 -1.254519 2.178140 0.540752 12 1 0 -2.558689 0.155906 -0.041385 13 1 0 1.107907 2.105847 -0.985591 14 1 0 -1.129687 1.892805 -1.236256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448071 0.000000 3 C 2.425033 1.341961 0.000000 4 C 2.893540 2.485919 1.482467 0.000000 5 C 2.485499 2.892998 2.543826 1.521896 0.000000 6 C 1.341990 2.425201 2.818360 2.544491 1.482499 7 H 1.099858 2.184843 3.391390 3.991041 3.493827 8 H 2.184948 1.099877 2.137794 3.494156 3.990515 9 H 3.438210 2.133872 1.100868 2.192181 3.523330 10 H 3.603209 3.163368 2.117703 1.125724 2.169875 11 H 3.250032 3.748370 3.349822 2.164335 1.124216 12 H 2.133813 3.438272 3.918960 3.523875 2.192717 13 H 3.747511 3.248511 2.125724 1.124830 2.165288 14 H 3.159770 3.598990 3.222166 2.168463 1.125996 6 7 8 9 10 6 C 0.000000 7 H 2.137762 0.000000 8 H 3.391625 2.461754 0.000000 9 H 3.919071 4.310988 2.497077 0.000000 10 H 3.225115 4.658622 4.092669 2.543850 0.000000 11 H 2.126280 4.166835 4.833486 4.256844 2.262854 12 H 1.100826 2.496926 4.311152 5.019672 4.114366 13 H 3.350656 4.832412 4.164824 2.476179 1.802950 14 H 2.116997 4.089099 4.654036 4.112708 2.951757 11 12 13 14 11 H 0.000000 12 H 2.475717 0.000000 13 H 2.813540 4.258841 0.000000 14 H 1.804095 2.546877 2.261647 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.282232 -0.716023 -0.022610 2 6 0 -1.273459 0.731283 0.023646 3 6 0 -0.115600 1.409621 0.014731 4 6 0 1.211183 0.751803 -0.053333 5 6 0 1.201581 -0.766282 0.053885 6 6 0 -0.132731 -1.408515 -0.016467 7 1 0 -2.261248 -1.215564 -0.063528 8 1 0 -2.246279 1.242785 0.065056 9 1 0 -0.094691 2.509910 0.043670 10 1 0 1.693731 1.050600 -1.025507 11 1 0 1.846420 -1.191763 -0.762821 12 1 0 -0.125345 -2.508777 -0.050927 13 1 0 1.858509 1.170194 0.765911 14 1 0 1.676453 -1.068706 1.029029 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1428771 5.0170502 2.6295870 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.6021393891 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.278884718643E-01 A.U. after 12 cycles Convg = 0.4165D-08 -V/T = 1.0014 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 -0.000023574 -0.000148566 -0.000010745 2 6 -0.000018573 -0.000096438 0.000024625 3 6 -0.000146438 0.000496748 -0.000170212 4 6 -0.000122884 -0.000515126 0.000143872 5 6 0.000376333 -0.000498485 -0.000483650 6 6 0.000326821 0.000497817 0.000288320 7 1 -0.000069623 -0.000065281 0.000011722 8 1 0.000060428 -0.000045316 0.000015028 9 1 0.000064483 0.000009606 -0.000059315 10 1 0.000005285 -0.000025311 0.000051269 11 1 -0.000254607 0.000216805 0.000006650 12 1 -0.000063946 0.000061520 -0.000076662 13 1 0.000012577 0.000065676 0.000118289 14 1 -0.000146282 0.000046350 0.000140809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515126 RMS 0.000213074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000403189 RMS 0.000102349 Search for a local minimum. Step number 15 out of a maximum of 82 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 6 7 8 9 10 11 12 13 14 15 DE= -3.64D-05 DEPred=-1.97D-05 R= 1.85D+00 SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.2000D+00 2.5476D+00 Trust test= 1.85D+00 RLast= 8.49D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00003 0.00496 0.01961 0.02149 0.02176 Eigenvalues --- 0.02198 0.02380 0.03717 0.03954 0.05714 Eigenvalues --- 0.06215 0.08659 0.10015 0.11358 0.12315 Eigenvalues --- 0.16012 0.16107 0.16288 0.16495 0.21539 Eigenvalues --- 0.22030 0.23015 0.26485 0.33725 0.33751 Eigenvalues --- 0.33965 0.34439 0.37012 0.37074 0.37785 Eigenvalues --- 0.42302 0.45593 0.49516 0.57074 0.81400 Eigenvalues --- 1.61467 Eigenvalue 1 is 2.70D-05 Eigenvector: D24 D27 D22 D23 D21 1 0.28124 0.27120 0.26428 0.26190 0.25579 D25 D26 D19 D20 D14 1 0.25424 0.25185 0.23883 0.23644 -0.21240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.37548536D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61331 0.86111 -6.53655 6.28958 -1.22745 Iteration 1 RMS(Cart)= 0.00589811 RMS(Int)= 0.00090106 Iteration 2 RMS(Cart)= 0.00002317 RMS(Int)= 0.00090078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090078 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73646 0.00006 0.00054 0.00007 -0.00021 2.73625 R2 2.53599 0.00015 0.00064 -0.00018 0.00017 2.53617 R3 2.07843 0.00009 0.00001 0.00009 0.00010 2.07853 R4 2.53594 0.00015 0.00065 -0.00021 -0.00012 2.53582 R5 2.07847 0.00007 0.00009 -0.00002 0.00007 2.07854 R6 2.80146 -0.00036 -0.00034 0.00019 0.00006 2.80152 R7 2.08034 0.00007 0.00002 -0.00007 -0.00004 2.08030 R8 2.87597 -0.00024 -0.00037 -0.00059 0.00017 2.87613 R9 2.12731 0.00003 -0.00008 0.00008 0.00000 2.12731 R10 4.09000 0.00005 0.00287 -0.00119 0.00136 4.09136 R11 2.12562 -0.00005 -0.00029 0.00002 -0.00027 2.12535 R12 2.80152 -0.00040 -0.00035 0.00011 0.00026 2.80177 R13 2.12446 0.00020 0.00003 0.00050 0.00078 2.12524 R14 2.12782 -0.00007 0.00011 -0.00045 -0.00035 2.12748 R15 2.08026 0.00006 -0.00013 0.00005 -0.00008 2.08019 A1 2.10646 -0.00014 -0.00087 -0.00008 0.00015 2.10660 A2 2.04939 0.00011 0.00042 0.00005 -0.00006 2.04933 A3 2.12734 0.00004 0.00043 0.00002 -0.00009 2.12725 A4 2.10625 -0.00011 -0.00053 -0.00010 0.00017 2.10642 A5 2.04953 0.00009 0.00034 0.00006 0.00001 2.04953 A6 2.12741 0.00002 0.00016 0.00004 -0.00018 2.12723 A7 2.15102 0.00001 -0.00162 -0.00005 0.00021 2.15123 A8 2.11932 0.00000 0.00050 0.00004 -0.00034 2.11898 A9 2.01275 -0.00002 0.00104 -0.00001 0.00015 2.01290 A10 2.01943 0.00013 -0.00312 0.00005 0.00047 2.01991 A11 1.88127 -0.00003 0.00086 0.00044 0.00008 1.88135 A12 1.89290 -0.00005 0.00161 -0.00058 0.00003 1.89293 A13 1.90531 0.00000 0.00009 -0.00041 -0.00117 1.90414 A14 1.90006 -0.00005 0.00070 0.00043 0.00002 1.90008 A15 1.85831 -0.00001 0.00008 0.00008 0.00060 1.85891 A16 2.02023 -0.00005 -0.00317 -0.00017 0.00054 2.02077 A17 1.89940 0.00008 0.00223 -0.00075 0.00044 1.89984 A18 1.90314 0.00014 0.00056 -0.00007 -0.00029 1.90285 A19 1.89423 -0.00006 -0.00111 0.00059 -0.00177 1.89246 A20 1.88002 0.00002 0.00260 -0.00004 0.00147 1.88150 A21 1.86042 -0.00013 -0.00137 0.00051 -0.00047 1.85995 A22 2.15031 0.00014 -0.00235 0.00014 0.00021 2.15052 A23 2.11924 0.00000 0.00112 -0.00006 -0.00013 2.11911 A24 2.01356 -0.00014 0.00122 -0.00009 -0.00006 2.01350 D1 0.05099 0.00003 -0.00407 0.00097 -0.00295 0.04804 D2 -3.09144 0.00001 -0.00284 0.00087 -0.00193 -3.09337 D3 -3.08955 0.00001 -0.00425 -0.00021 -0.00438 -3.09393 D4 0.05121 -0.00001 -0.00302 -0.00031 -0.00336 0.04785 D5 0.01387 0.00001 -0.00298 -0.00157 -0.00456 0.00932 D6 3.14121 -0.00005 -0.00045 -0.00178 -0.00236 3.13885 D7 -3.12883 0.00003 -0.00281 -0.00034 -0.00306 -3.13189 D8 -0.00149 -0.00003 -0.00027 -0.00055 -0.00086 -0.00235 D9 0.00947 0.00001 0.00093 0.00090 0.00180 0.01127 D10 3.13537 -0.00002 0.00379 -0.00021 0.00344 3.13881 D11 -3.13125 0.00003 -0.00033 0.00100 0.00072 -3.13053 D12 -0.00535 0.00000 0.00253 -0.00011 0.00237 -0.00298 D13 -0.12274 -0.00009 0.00843 -0.00204 0.00614 -0.11660 D14 2.01506 -0.00003 0.00707 -0.00220 0.00500 2.02006 D15 -2.26275 -0.00008 0.00843 -0.00217 0.00576 -2.25698 D16 3.03366 -0.00007 0.00569 -0.00099 0.00459 3.03825 D17 -1.11172 0.00000 0.00433 -0.00114 0.00345 -1.10827 D18 0.89366 -0.00005 0.00570 -0.00112 0.00422 0.89787 D19 0.17218 0.00012 -0.01367 0.00136 -0.01240 0.15978 D20 2.31019 0.00007 -0.01566 0.00144 -0.01401 2.29618 D21 -1.95007 0.00003 -0.01578 0.00160 -0.01448 -1.96455 D22 -1.95283 0.00007 -0.01260 0.00107 -0.01192 -1.96476 D23 0.18518 0.00002 -0.01459 0.00114 -0.01353 0.17164 D24 2.20810 -0.00002 -0.01471 0.00130 -0.01401 2.19410 D25 2.30839 0.00011 -0.01316 0.00097 -0.01201 2.29637 D26 -1.83679 0.00006 -0.01515 0.00104 -0.01362 -1.85041 D27 0.18614 0.00002 -0.01526 0.00120 -0.01410 0.17204 D28 -0.12702 -0.00008 0.01196 0.00034 0.01222 -0.11480 D29 3.02804 -0.00003 0.00956 0.00054 0.01015 3.03819 D30 -2.26776 -0.00011 0.01230 0.00097 0.01265 -2.25511 D31 0.88729 -0.00005 0.00990 0.00117 0.01058 0.89788 D32 2.00755 0.00007 0.01313 0.00009 0.01335 2.02090 D33 -1.12058 0.00013 0.01073 0.00030 0.01127 -1.10931 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.019855 0.001800 NO RMS Displacement 0.005900 0.001200 NO Predicted change in Energy=-1.054010D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758498 -0.989191 0.004575 2 6 0 0.688766 -0.973954 -0.037652 3 6 0 1.359761 0.186114 -0.106152 4 6 0 0.693751 1.510387 -0.129222 5 6 0 -0.824706 1.484714 -0.229555 6 6 0 -1.458478 0.152818 -0.079253 7 1 0 -1.251947 -1.966871 0.106814 8 1 0 1.206669 -1.943958 -0.011560 9 1 0 2.459900 0.211616 -0.136224 10 1 0 0.991835 2.061701 0.805900 11 1 0 -1.252180 2.172018 0.551259 12 1 0 -2.558899 0.154711 -0.050957 13 1 0 1.105389 2.100964 -0.993334 14 1 0 -1.133612 1.902123 -1.228456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447960 0.000000 3 C 2.425000 1.341897 0.000000 4 C 2.893928 2.486034 1.482498 0.000000 5 C 2.485841 2.893522 2.544304 1.521984 0.000000 6 C 1.342082 2.425284 2.818564 2.545109 1.482634 7 H 1.099910 2.184747 3.391419 3.991588 3.494154 8 H 2.184885 1.099914 2.137661 3.494200 3.991215 9 H 3.438000 2.133591 1.100845 2.192291 3.523936 10 H 3.607455 3.165223 2.117790 1.125724 2.169079 11 H 3.245894 3.743157 3.346377 2.165053 1.124630 12 H 2.133785 3.438225 3.919175 3.524729 2.192768 13 H 3.744190 3.246849 2.125664 1.124685 2.165269 14 H 3.165560 3.607062 3.228183 2.168185 1.125813 6 7 8 9 10 6 C 0.000000 7 H 2.137839 0.000000 8 H 3.391763 2.461571 0.000000 9 H 3.919233 4.310763 2.496523 0.000000 10 H 3.229762 4.663976 4.093861 2.542760 0.000000 11 H 2.125388 4.162683 4.827417 4.253862 2.261109 12 H 1.100787 2.496823 4.311086 5.019846 4.120501 13 H 3.347272 4.828524 4.163596 2.477695 1.803242 14 H 2.118082 4.094638 4.663699 4.118751 2.946455 11 12 13 14 11 H 0.000000 12 H 2.477843 0.000000 13 H 2.819388 4.254760 0.000000 14 H 1.803964 2.543893 2.260077 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.280806 -0.718771 0.021719 2 6 0 1.275198 0.728535 -0.021422 3 6 0 0.118908 1.409443 -0.014677 4 6 0 -1.209670 0.754847 0.050011 5 6 0 -1.203600 -0.763856 -0.049688 6 6 0 0.129820 -1.408955 0.013881 7 1 0 2.258834 -1.220540 0.060349 8 1 0 2.249214 1.238084 -0.059672 9 1 0 0.100889 2.509735 -0.044536 10 1 0 -1.695939 1.058437 1.018840 11 1 0 -1.841875 -1.184752 0.775081 12 1 0 0.120386 -2.509296 0.043764 13 1 0 -1.852077 1.170848 -0.774109 14 1 0 -1.688208 -1.069976 -1.018658 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1424654 5.0162837 2.6288020 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5970536980 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.278976947363E-01 A.U. after 15 cycles Convg = 0.2433D-08 -V/T = 1.0014 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 -0.000176620 -0.000064411 -0.000072120 2 6 0.000000712 -0.000163091 0.000032174 3 6 -0.000158783 0.000596683 -0.000220438 4 6 -0.000267695 -0.000600542 0.000276409 5 6 0.000225948 -0.000532757 -0.000305378 6 6 0.000533449 0.000489012 0.000295854 7 1 -0.000064110 -0.000034694 -0.000002146 8 1 0.000045895 -0.000039082 0.000001338 9 1 0.000088987 0.000052118 0.000006661 10 1 0.000096170 -0.000003006 0.000012286 11 1 -0.000124338 0.000134116 -0.000118558 12 1 -0.000085224 0.000076864 -0.000058347 13 1 0.000084860 0.000095369 0.000073021 14 1 -0.000199252 -0.000006581 0.000079243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600542 RMS 0.000229226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000550311 RMS 0.000116673 Search for a local minimum. Step number 16 out of a maximum of 82 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 6 7 8 9 10 11 12 13 15 16 DE= 9.22D-06 DEPred=-1.05D-05 R=-8.75D-01 Trust test=-8.75D-01 RLast= 5.19D-02 DXMaxT set to 6.00D-01 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00816 0.01819 0.02134 0.02166 Eigenvalues --- 0.02181 0.02327 0.03768 0.03938 0.05325 Eigenvalues --- 0.06099 0.07448 0.10248 0.11309 0.12005 Eigenvalues --- 0.15995 0.16094 0.16176 0.16520 0.21378 Eigenvalues --- 0.21973 0.22662 0.25394 0.33692 0.33733 Eigenvalues --- 0.34022 0.34371 0.36906 0.37303 0.37660 Eigenvalues --- 0.42932 0.45514 0.47211 0.58224 0.72996 Eigenvalues --- 0.90306 Eigenvalue 1 is 1.67D-06 Eigenvector: D24 D27 D21 D23 D26 1 0.27709 0.26952 0.26915 0.26396 0.25639 D20 D22 D25 D19 D32 1 0.25602 0.25068 0.24311 0.24274 -0.21918 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.04651607D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.75929 0.41318 0.82707 -5.25713 4.25759 Iteration 1 RMS(Cart)= 0.00109459 RMS(Int)= 0.00091446 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00091446 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73625 0.00011 0.00077 0.00009 0.00003 2.73628 R2 2.53617 0.00000 0.00071 -0.00044 -0.00001 2.53615 R3 2.07853 0.00006 0.00007 -0.00008 0.00000 2.07853 R4 2.53582 0.00022 0.00064 0.00008 0.00015 2.53597 R5 2.07854 0.00006 0.00006 -0.00003 0.00003 2.07857 R6 2.80152 -0.00045 -0.00039 0.00007 -0.00011 2.80140 R7 2.08030 0.00009 0.00002 0.00002 0.00004 2.08034 R8 2.87613 -0.00018 -0.00097 -0.00002 0.00015 2.87628 R9 2.12731 0.00003 -0.00014 0.00008 -0.00006 2.12725 R10 4.09136 -0.00003 0.00159 -0.00090 0.00036 4.09172 R11 2.12535 0.00003 -0.00004 0.00011 0.00008 2.12543 R12 2.80177 -0.00055 -0.00067 0.00004 -0.00012 2.80165 R13 2.12524 0.00007 -0.00048 0.00025 0.00001 2.12525 R14 2.12748 -0.00002 0.00028 -0.00023 0.00004 2.12752 R15 2.08019 0.00008 0.00002 0.00000 0.00001 2.08020 A1 2.10660 -0.00015 -0.00114 0.00001 -0.00002 2.10659 A2 2.04933 0.00012 0.00057 0.00005 0.00007 2.04940 A3 2.12725 0.00003 0.00055 -0.00006 -0.00006 2.12720 A4 2.10642 -0.00014 -0.00078 -0.00001 0.00003 2.10645 A5 2.04953 0.00009 0.00045 -0.00004 0.00002 2.04956 A6 2.12723 0.00005 0.00029 0.00005 -0.00005 2.12718 A7 2.15123 0.00000 -0.00172 -0.00010 0.00007 2.15130 A8 2.11898 0.00005 0.00074 0.00014 -0.00001 2.11897 A9 2.01290 -0.00005 0.00088 -0.00005 -0.00006 2.01284 A10 2.01991 0.00012 -0.00350 -0.00007 0.00002 2.01993 A11 1.88135 -0.00004 0.00118 0.00010 0.00005 1.88140 A12 1.89293 -0.00009 0.00137 -0.00050 -0.00014 1.89279 A13 1.90414 0.00005 0.00115 -0.00006 0.00022 1.90436 A14 1.90008 0.00000 0.00041 0.00061 -0.00010 1.89998 A15 1.85891 -0.00005 -0.00042 -0.00010 -0.00006 1.85885 A16 2.02077 -0.00004 -0.00375 -0.00005 0.00015 2.02092 A17 1.89984 0.00006 0.00197 -0.00075 0.00016 1.90000 A18 1.90285 0.00019 0.00065 0.00027 0.00013 1.90298 A19 1.89246 -0.00004 0.00066 0.00041 -0.00021 1.89225 A20 1.88150 -0.00005 0.00128 -0.00015 0.00003 1.88152 A21 1.85995 -0.00013 -0.00101 0.00031 -0.00030 1.85965 A22 2.15052 0.00019 -0.00253 0.00009 0.00004 2.15056 A23 2.11911 -0.00001 0.00128 -0.00010 -0.00004 2.11907 A24 2.01350 -0.00018 0.00122 0.00000 0.00000 2.01350 D1 0.04804 0.00001 -0.00118 0.00026 -0.00077 0.04727 D2 -3.09337 0.00000 -0.00154 0.00056 -0.00094 -3.09431 D3 -3.09393 0.00001 -0.00028 -0.00011 -0.00031 -3.09424 D4 0.04785 0.00000 -0.00064 0.00019 -0.00048 0.04737 D5 0.00932 0.00005 0.00131 -0.00058 0.00072 0.01004 D6 3.13885 -0.00003 0.00184 -0.00097 0.00075 3.13960 D7 -3.13189 0.00005 0.00036 -0.00020 0.00024 -3.13164 D8 -0.00235 -0.00003 0.00089 -0.00058 0.00027 -0.00209 D9 0.01127 0.00000 -0.00149 0.00075 -0.00078 0.01048 D10 3.13881 -0.00003 -0.00058 0.00015 -0.00057 3.13824 D11 -3.13053 0.00001 -0.00109 0.00044 -0.00060 -3.13112 D12 -0.00298 -0.00001 -0.00018 -0.00016 -0.00039 -0.00337 D13 -0.11660 -0.00007 0.00378 -0.00133 0.00220 -0.11440 D14 2.02006 0.00004 0.00379 -0.00138 0.00254 2.02261 D15 -2.25698 -0.00008 0.00461 -0.00170 0.00242 -2.25456 D16 3.03825 -0.00004 0.00288 -0.00076 0.00200 3.04026 D17 -1.10827 0.00007 0.00289 -0.00081 0.00235 -1.10592 D18 0.89787 -0.00005 0.00371 -0.00113 0.00223 0.90010 D19 0.15978 0.00012 -0.00294 0.00095 -0.00208 0.15769 D20 2.29618 0.00009 -0.00321 0.00085 -0.00213 2.29405 D21 -1.96455 0.00007 -0.00299 0.00096 -0.00233 -1.96688 D22 -1.96476 0.00005 -0.00286 0.00092 -0.00234 -1.96709 D23 0.17164 0.00002 -0.00312 0.00082 -0.00238 0.16926 D24 2.19410 0.00001 -0.00290 0.00093 -0.00258 2.19152 D25 2.29637 0.00008 -0.00324 0.00073 -0.00233 2.29404 D26 -1.85041 0.00005 -0.00350 0.00063 -0.00238 -1.85279 D27 0.17204 0.00004 -0.00328 0.00074 -0.00257 0.16947 D28 -0.11480 -0.00010 0.00089 -0.00006 0.00075 -0.11404 D29 3.03819 -0.00004 0.00038 0.00030 0.00073 3.03892 D30 -2.25511 -0.00013 0.00058 0.00064 0.00060 -2.25450 D31 0.89788 -0.00006 0.00007 0.00100 0.00058 0.89846 D32 2.02090 0.00007 0.00078 0.00015 0.00105 2.02194 D33 -1.10931 0.00014 0.00027 0.00051 0.00103 -1.10828 Item Value Threshold Converged? Maximum Force 0.000550 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.003739 0.001800 NO RMS Displacement 0.001095 0.001200 YES Predicted change in Energy=-1.370827D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758550 -0.989296 0.003838 2 6 0 0.688754 -0.973989 -0.037465 3 6 0 1.359812 0.186167 -0.105417 4 6 0 0.693871 1.510386 -0.129743 5 6 0 -0.824730 1.484685 -0.229063 6 6 0 -1.458481 0.152776 -0.079436 7 1 0 -1.252100 -1.966998 0.105360 8 1 0 1.206720 -1.943966 -0.010977 9 1 0 2.460004 0.211710 -0.134245 10 1 0 0.992839 2.063045 0.804266 11 1 0 -1.251884 2.171256 0.552579 12 1 0 -2.558909 0.154661 -0.051130 13 1 0 1.104916 2.099653 -0.995084 14 1 0 -1.134509 1.903103 -1.227298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447974 0.000000 3 C 2.425100 1.341976 0.000000 4 C 2.894093 2.486093 1.482438 0.000000 5 C 2.485801 2.893515 2.544339 1.522063 0.000000 6 C 1.342075 2.425280 2.818611 2.545241 1.482569 7 H 1.099909 2.184807 3.391553 3.991776 3.494081 8 H 2.184926 1.099930 2.137715 3.494233 3.991241 9 H 3.438106 2.133676 1.100866 2.192214 3.524051 10 H 3.608993 3.166158 2.117749 1.125694 2.169292 11 H 3.245548 3.742566 3.345817 2.165243 1.124636 12 H 2.133765 3.438220 3.919224 3.524875 2.192715 13 H 3.743255 3.246152 2.125537 1.124727 2.165296 14 H 3.165914 3.607998 3.229260 2.168370 1.125837 6 7 8 9 10 6 C 0.000000 7 H 2.137800 0.000000 8 H 3.391801 2.461679 0.000000 9 H 3.919311 4.310904 2.496569 0.000000 10 H 3.230949 4.665777 4.094692 2.541813 0.000000 11 H 2.125179 4.162349 4.826736 4.253194 2.261380 12 H 1.100793 2.496734 4.311127 5.019925 4.121717 13 H 3.346602 4.827438 4.162894 2.478232 1.803208 14 H 2.118063 4.094812 4.664840 4.120206 2.945920 11 12 13 14 11 H 0.000000 12 H 2.477788 0.000000 13 H 2.820442 4.254134 0.000000 14 H 1.803787 2.543489 2.259995 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.281510 -0.717638 -0.021234 2 6 0 -1.274551 0.729696 0.021276 3 6 0 -0.117577 1.409593 0.014214 4 6 0 1.210425 0.753843 -0.049241 5 6 0 1.202843 -0.765018 0.049139 6 6 0 -0.131141 -1.408844 -0.013999 7 1 0 -2.259976 -1.218591 -0.059329 8 1 0 -2.248096 1.240206 0.059153 9 1 0 -0.098578 2.509917 0.043054 10 1 0 1.698465 1.058071 -1.016943 11 1 0 1.840005 -1.186024 -0.776441 12 1 0 -0.122736 -2.509193 -0.044113 13 1 0 1.851929 1.168474 0.776328 14 1 0 1.688054 -1.072649 1.017355 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1421892 5.0162912 2.6286424 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5957623590 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.278989832148E-01 A.U. after 15 cycles Convg = 0.2717D-08 -V/T = 1.0014 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 -0.000143745 -0.000063709 -0.000046916 2 6 0.000043181 -0.000087037 0.000018958 3 6 -0.000196319 0.000467806 -0.000218036 4 6 -0.000335658 -0.000575810 0.000233526 5 6 0.000251540 -0.000465122 -0.000279212 6 6 0.000525473 0.000450930 0.000268797 7 1 -0.000055767 -0.000038724 -0.000003028 8 1 0.000038439 -0.000026788 0.000007568 9 1 0.000075261 0.000043238 -0.000002774 10 1 0.000071735 0.000006628 0.000023249 11 1 -0.000101398 0.000143530 -0.000100614 12 1 -0.000084867 0.000077070 -0.000066755 13 1 0.000081369 0.000088754 0.000084009 14 1 -0.000169245 -0.000020765 0.000081229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575810 RMS 0.000211888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000511186 RMS 0.000108724 Search for a local minimum. Step number 17 out of a maximum of 82 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 6 7 8 9 10 11 12 13 15 16 17 DE= 1.29D-06 DEPred=-1.37D-06 R=-9.40D-01 Trust test=-9.40D-01 RLast= 9.51D-03 DXMaxT set to 3.00D-01 ITU= -1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00617 0.01866 0.02117 0.02169 Eigenvalues --- 0.02187 0.02275 0.03731 0.03967 0.05364 Eigenvalues --- 0.06002 0.07557 0.10409 0.11682 0.12552 Eigenvalues --- 0.15972 0.16053 0.16218 0.16536 0.20664 Eigenvalues --- 0.21710 0.22230 0.25185 0.33696 0.33752 Eigenvalues --- 0.34005 0.34256 0.36728 0.37092 0.37282 Eigenvalues --- 0.38039 0.43060 0.46480 0.59612 0.66912 Eigenvalues --- 0.86738 Eigenvalue 1 is 2.66D-07 Eigenvector: D24 D27 D21 D23 D26 1 0.28093 0.27619 0.27061 0.26596 0.26123 D20 D22 D25 D19 D32 1 0.25565 0.25282 0.24808 0.24250 -0.20458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.09036557D-06. DidBck=F Rises=F RFO-DIIS coefs: 5.53706 -0.17919 -4.21636 0.67048 -0.81199 Iteration 1 RMS(Cart)= 0.03432213 RMS(Int)= 0.00100989 Iteration 2 RMS(Cart)= 0.00073771 RMS(Int)= 0.00073906 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00073906 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73628 0.00008 0.00120 -0.00034 0.00020 2.73648 R2 2.53615 0.00001 0.00126 -0.00099 0.00013 2.53628 R3 2.07853 0.00006 0.00066 -0.00089 -0.00024 2.07829 R4 2.53597 0.00010 -0.00001 -0.00036 -0.00090 2.53507 R5 2.07857 0.00004 0.00028 -0.00062 -0.00035 2.07822 R6 2.80140 -0.00040 0.00183 -0.00033 0.00157 2.80298 R7 2.08034 0.00008 -0.00092 0.00044 -0.00048 2.07985 R8 2.87628 -0.00024 -0.00005 -0.00173 -0.00087 2.87541 R9 2.12725 0.00004 -0.00047 0.00081 0.00034 2.12759 R10 4.09172 -0.00005 -0.00566 -0.00130 -0.00725 4.08447 R11 2.12543 0.00001 -0.00122 0.00054 -0.00068 2.12475 R12 2.80165 -0.00051 0.00190 -0.00076 0.00163 2.80328 R13 2.12525 0.00009 -0.00405 0.00095 -0.00289 2.12237 R14 2.12752 -0.00003 0.00041 0.00017 0.00058 2.12810 R15 2.08020 0.00008 -0.00066 0.00023 -0.00042 2.07977 A1 2.10659 -0.00014 -0.00050 -0.00041 0.00010 2.10669 A2 2.04940 0.00011 -0.00042 -0.00007 -0.00098 2.04842 A3 2.12720 0.00004 0.00089 0.00048 0.00087 2.12807 A4 2.10645 -0.00014 0.00001 -0.00101 -0.00040 2.10605 A5 2.04956 0.00009 -0.00044 0.00014 -0.00057 2.04899 A6 2.12718 0.00005 0.00037 0.00088 0.00097 2.12815 A7 2.15130 0.00002 -0.00340 -0.00022 -0.00226 2.14903 A8 2.11897 0.00003 0.00188 -0.00005 0.00121 2.12018 A9 2.01284 -0.00005 0.00136 0.00024 0.00097 2.01381 A10 2.01993 0.00013 -0.00608 0.00004 -0.00328 2.01666 A11 1.88140 -0.00003 0.00021 -0.00045 -0.00119 1.88021 A12 1.89279 -0.00009 0.00366 0.00042 0.00330 1.89608 A13 1.90436 0.00003 0.00102 0.00033 0.00068 1.90504 A14 1.89998 0.00000 -0.00090 0.00178 0.00002 1.90000 A15 1.85885 -0.00004 0.00280 -0.00238 0.00078 1.85963 A16 2.02092 -0.00007 -0.00444 -0.00238 -0.00355 2.01737 A17 1.90000 0.00007 -0.00184 -0.00036 -0.00307 1.89693 A18 1.90298 0.00017 -0.00347 0.00260 -0.00147 1.90151 A19 1.89225 -0.00002 0.00424 0.00333 0.00647 1.89871 A20 1.88152 -0.00004 -0.00155 -0.00109 -0.00352 1.87800 A21 1.85965 -0.00012 0.00785 -0.00216 0.00600 1.86565 A22 2.15056 0.00019 -0.00605 0.00113 -0.00276 2.14780 A23 2.11907 -0.00001 0.00274 -0.00037 0.00131 2.12039 A24 2.01350 -0.00018 0.00328 -0.00084 0.00139 2.01489 D1 0.04727 0.00002 0.01910 0.00254 0.02179 0.06906 D2 -3.09431 0.00000 0.01790 0.00373 0.02168 -3.07263 D3 -3.09424 0.00001 0.01842 0.00333 0.02183 -3.07240 D4 0.04737 -0.00001 0.01722 0.00452 0.02173 0.06910 D5 0.01004 0.00003 0.00099 0.00425 0.00524 0.01528 D6 3.13960 -0.00004 0.00419 -0.00359 0.00048 3.14008 D7 -3.13164 0.00004 0.00168 0.00342 0.00519 -3.12645 D8 -0.00209 -0.00003 0.00488 -0.00442 0.00043 -0.00165 D9 0.01048 0.00000 -0.00013 0.00445 0.00430 0.01478 D10 3.13824 -0.00003 -0.00295 0.00146 -0.00160 3.13663 D11 -3.13112 0.00002 0.00114 0.00321 0.00441 -3.12671 D12 -0.00337 -0.00001 -0.00167 0.00021 -0.00149 -0.00486 D13 -0.11440 -0.00007 -0.03525 -0.01684 -0.05233 -0.16673 D14 2.02261 0.00003 -0.03796 -0.01674 -0.05460 1.96800 D15 -2.25456 -0.00008 -0.03270 -0.01954 -0.05263 -2.30719 D16 3.04026 -0.00004 -0.03264 -0.01401 -0.04676 2.99350 D17 -1.10592 0.00005 -0.03536 -0.01391 -0.04904 -1.15496 D18 0.90010 -0.00006 -0.03009 -0.01671 -0.04707 0.85303 D19 0.15769 0.00011 0.05142 0.02150 0.07290 0.23060 D20 2.29405 0.00009 0.05236 0.02392 0.07649 2.37054 D21 -1.96688 0.00007 0.05879 0.02257 0.08114 -1.88574 D22 -1.96709 0.00004 0.05472 0.02181 0.07625 -1.89085 D23 0.16926 0.00002 0.05566 0.02423 0.07983 0.24909 D24 2.19152 0.00001 0.06209 0.02289 0.08448 2.27600 D25 2.29404 0.00008 0.05129 0.02349 0.07494 2.36898 D26 -1.85279 0.00006 0.05223 0.02590 0.07852 -1.77426 D27 0.16947 0.00005 0.05866 0.02456 0.08317 0.25264 D28 -0.11404 -0.00009 -0.03664 -0.01650 -0.05323 -0.16727 D29 3.03892 -0.00002 -0.03967 -0.00910 -0.04873 2.99018 D30 -2.25450 -0.00011 -0.03428 -0.01697 -0.05176 -2.30626 D31 0.89846 -0.00005 -0.03731 -0.00956 -0.04727 0.85119 D32 2.02194 0.00005 -0.04476 -0.01558 -0.06026 1.96168 D33 -1.10828 0.00012 -0.04779 -0.00817 -0.05577 -1.16405 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.105931 0.001800 NO RMS Displacement 0.034366 0.001200 NO Predicted change in Energy=-4.872422D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758198 -0.986522 0.017409 2 6 0 0.688144 -0.972971 -0.052225 3 6 0 1.359069 0.186705 -0.120293 4 6 0 0.691522 1.511237 -0.111034 5 6 0 -0.823760 1.483309 -0.246748 6 6 0 -1.458963 0.155238 -0.064220 7 1 0 -1.249353 -1.963019 0.138830 8 1 0 1.204188 -1.944108 -0.046713 9 1 0 2.458293 0.212700 -0.169039 10 1 0 0.966728 2.027121 0.851108 11 1 0 -1.264876 2.200482 0.496523 12 1 0 -2.558385 0.159794 -0.014211 13 1 0 1.119530 2.135152 -0.942745 14 1 0 -1.106186 1.858075 -1.270459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448081 0.000000 3 C 2.424508 1.341499 0.000000 4 C 2.890845 2.484906 1.483271 0.000000 5 C 2.484781 2.890848 2.542030 1.521604 0.000000 6 C 1.342144 2.425503 2.818765 2.542736 1.483432 7 H 1.099784 2.184169 3.390033 3.987466 3.493848 8 H 2.184500 1.099745 2.137700 3.493762 3.987452 9 H 3.437835 2.133750 1.100611 2.193409 3.520278 10 H 3.571059 3.145500 2.117707 1.125873 2.169531 11 H 3.262401 3.766459 3.364647 2.161406 1.123108 12 H 2.134412 3.438685 3.918982 3.521032 2.194240 13 H 3.767307 3.261832 2.128439 1.124368 2.164645 14 H 3.141883 3.566306 3.192780 2.167099 1.126144 6 7 8 9 10 6 C 0.000000 7 H 2.138266 0.000000 8 H 3.391155 2.460620 0.000000 9 H 3.919079 4.309893 2.497912 0.000000 10 H 3.197772 4.619478 4.078373 2.560779 0.000000 11 H 2.129583 4.178867 4.854792 4.272732 2.266239 12 H 1.100569 2.498664 4.310965 5.019346 4.081925 13 H 3.367564 4.855555 4.177367 2.467130 1.803588 14 H 2.116392 4.075212 4.614323 4.077487 2.970959 11 12 13 14 11 H 0.000000 12 H 2.469498 0.000000 13 H 2.785885 4.276830 0.000000 14 H 1.806834 2.563435 2.266711 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.281421 -0.715186 -0.030951 2 6 0 -1.272178 0.731535 0.031093 3 6 0 -0.114641 1.409485 0.020425 4 6 0 1.210520 0.749574 -0.072077 5 6 0 1.200723 -0.765157 0.072038 6 6 0 -0.132520 -1.408923 -0.020700 7 1 0 -2.260742 -1.212574 -0.086269 8 1 0 -2.244739 1.241919 0.086520 9 1 0 -0.092225 2.509068 0.062389 10 1 0 1.660969 1.023022 -1.067021 11 1 0 1.870647 -1.205770 -0.714368 12 1 0 -0.124531 -2.508534 -0.065914 13 1 0 1.884651 1.185273 0.715272 14 1 0 1.643070 -1.040369 1.070429 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1437474 5.0193309 2.6334036 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.6230478214 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.278483700912E-01 A.U. after 11 cycles Convg = 0.4374D-08 -V/T = 1.0014 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 -0.000328792 -0.000098058 -0.000071565 2 6 -0.000266336 -0.000561201 0.000040693 3 6 -0.000006473 0.001525182 -0.000295300 4 6 0.000223550 -0.001026179 0.000429417 5 6 0.000598991 -0.001410721 -0.001028015 6 6 0.000734733 0.000922288 0.000573629 7 1 -0.000183567 -0.000072353 0.000011348 8 1 0.000149156 -0.000120962 0.000007194 9 1 0.000168802 0.000038699 -0.000001768 10 1 0.000131945 -0.000054013 0.000003749 11 1 -0.000723527 0.000466248 0.000049652 12 1 -0.000111275 0.000060395 -0.000129327 13 1 0.000045692 0.000105246 0.000087130 14 1 -0.000432899 0.000225429 0.000323163 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525182 RMS 0.000502430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000904267 RMS 0.000231339 Search for a local minimum. Step number 18 out of a maximum of 82 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 6 7 8 9 10 11 12 13 15 16 17 18 DE= -5.06D-05 DEPred=-4.87D-05 R= 1.04D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0075D-01 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 -1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.00130 0.00006 0.00637 0.01453 0.02061 Eigenvalues --- 0.02170 0.02176 0.03379 0.03901 0.04581 Eigenvalues --- 0.04601 0.06031 0.06535 0.10745 0.11524 Eigenvalues --- 0.13948 0.15675 0.15905 0.16370 0.17192 Eigenvalues --- 0.18151 0.22132 0.23155 0.30218 0.30537 Eigenvalues --- 0.33709 0.33784 0.34084 0.35141 0.36741 Eigenvalues --- 0.37070 0.38942 0.43099 0.49055 0.73085 Eigenvalues --- 1.09629 Eigenvalue 2 is 6.27D-05 Eigenvector: D24 D21 D33 D32 D27 1 0.27580 0.27322 -0.26871 -0.26333 0.26179 D23 D20 D26 D22 D31 1 0.25090 0.24832 0.23688 0.22869 -0.22736 Use linear search instead of GDIIS. RFO step: Lambda=-1.33850937D-03 EMin=-1.30239194D-03 Mixed 1 eigenvectors in step. Raw Step.Grad= 1.31D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.04D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07130852 RMS(Int)= 0.00291893 Iteration 2 RMS(Cart)= 0.00361061 RMS(Int)= 0.00071396 Iteration 3 RMS(Cart)= 0.00000552 RMS(Int)= 0.00071394 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73648 0.00028 0.00000 -0.00053 -0.00045 2.73603 R2 2.53628 -0.00003 0.00000 0.01901 0.01922 2.55550 R3 2.07829 0.00015 0.00000 0.00228 0.00228 2.08057 R4 2.53507 0.00084 0.00000 -0.02173 -0.02192 2.51314 R5 2.07822 0.00018 0.00000 -0.00285 -0.00285 2.07537 R6 2.80298 -0.00084 0.00000 -0.00409 -0.00445 2.79853 R7 2.07985 0.00017 0.00000 -0.00170 -0.00170 2.07815 R8 2.87541 -0.00010 0.00000 -0.01587 -0.01584 2.85957 R9 2.12759 0.00001 0.00000 0.01049 0.01049 2.13809 R10 4.08447 0.00034 0.00000 0.02274 0.02279 4.10725 R11 2.12475 0.00001 0.00000 -0.00751 -0.00751 2.11724 R12 2.80328 -0.00090 0.00000 0.00160 0.00181 2.80509 R13 2.12237 0.00036 0.00000 0.03137 0.03134 2.15370 R14 2.12810 -0.00011 0.00000 -0.01057 -0.01057 2.11753 R15 2.07977 0.00011 0.00000 0.00412 0.00412 2.08389 A1 2.10669 -0.00026 0.00000 -0.00221 -0.00430 2.10239 A2 2.04842 0.00027 0.00000 -0.00219 -0.00232 2.04611 A3 2.12807 -0.00001 0.00000 0.00441 0.00433 2.13239 A4 2.10605 -0.00020 0.00000 -0.00710 -0.00897 2.09708 A5 2.04899 0.00018 0.00000 0.00806 0.00894 2.05793 A6 2.12815 0.00002 0.00000 -0.00096 -0.00009 2.12806 A7 2.14903 -0.00009 0.00000 -0.00119 -0.00351 2.14552 A8 2.12018 0.00008 0.00000 -0.01267 -0.01158 2.10861 A9 2.01381 0.00001 0.00000 0.01362 0.01475 2.02857 A10 2.01666 0.00015 0.00000 0.01156 0.00913 2.02579 A11 1.88021 -0.00009 0.00000 -0.00492 -0.00462 1.87559 A12 1.89608 -0.00008 0.00000 0.01545 0.01618 1.91227 A13 1.90504 0.00010 0.00000 -0.03065 -0.02964 1.87540 A14 1.90000 -0.00006 0.00000 0.01135 0.01130 1.91130 A15 1.85963 -0.00004 0.00000 -0.00404 -0.00423 1.85540 A16 2.01737 0.00005 0.00000 -0.01940 -0.02092 1.99645 A17 1.89693 0.00011 0.00000 0.00931 0.00924 1.90617 A18 1.90151 0.00032 0.00000 0.02582 0.02622 1.92774 A19 1.89871 -0.00019 0.00000 -0.01752 -0.01676 1.88196 A20 1.87800 -0.00003 0.00000 0.03509 0.03518 1.91319 A21 1.86565 -0.00030 0.00000 -0.03529 -0.03527 1.83037 A22 2.14780 0.00030 0.00000 0.00667 0.00527 2.15307 A23 2.12039 -0.00007 0.00000 0.00422 0.00466 2.12504 A24 2.01489 -0.00023 0.00000 -0.01134 -0.01088 2.00401 D1 0.06906 0.00003 0.00000 0.02587 0.02532 0.09437 D2 -3.07263 0.00000 0.00000 0.04261 0.04181 -3.03082 D3 -3.07240 0.00003 0.00000 -0.04579 -0.04592 -3.11832 D4 0.06910 0.00000 0.00000 -0.02905 -0.02943 0.03967 D5 0.01528 0.00007 0.00000 -0.11483 -0.11484 -0.09955 D6 3.14008 -0.00005 0.00000 -0.14982 -0.15002 2.99006 D7 -3.12645 0.00008 0.00000 -0.03985 -0.03999 3.11674 D8 -0.00165 -0.00004 0.00000 -0.07483 -0.07518 -0.07683 D9 0.01478 0.00000 0.00000 0.10942 0.10842 0.12320 D10 3.13663 -0.00004 0.00000 0.09404 0.09324 -3.05331 D11 -3.12671 0.00003 0.00000 0.09191 0.09124 -3.03547 D12 -0.00486 -0.00001 0.00000 0.07653 0.07606 0.07120 D13 -0.16673 -0.00012 0.00000 -0.14939 -0.14991 -0.31664 D14 1.96800 0.00005 0.00000 -0.18517 -0.18571 1.78229 D15 -2.30719 -0.00009 0.00000 -0.18458 -0.18485 -2.49204 D16 2.99350 -0.00008 0.00000 -0.13461 -0.13512 2.85838 D17 -1.15496 0.00009 0.00000 -0.17038 -0.17091 -1.32587 D18 0.85303 -0.00005 0.00000 -0.16980 -0.17005 0.68299 D19 0.23060 0.00024 0.00000 0.05786 0.05726 0.28786 D20 2.37054 0.00012 0.00000 0.02839 0.02797 2.39851 D21 -1.88574 0.00000 0.00000 0.00559 0.00540 -1.88034 D22 -1.89085 0.00017 0.00000 0.07994 0.07967 -1.81118 D23 0.24909 0.00004 0.00000 0.05047 0.05039 0.29948 D24 2.27600 -0.00008 0.00000 0.02767 0.02781 2.30381 D25 2.36898 0.00019 0.00000 0.09531 0.09477 2.46375 D26 -1.77426 0.00007 0.00000 0.06584 0.06548 -1.70878 D27 0.25264 -0.00005 0.00000 0.04303 0.04291 0.29555 D28 -0.16727 -0.00020 0.00000 0.06909 0.06913 -0.09814 D29 2.99018 -0.00008 0.00000 0.10200 0.10197 3.09215 D30 -2.30626 -0.00023 0.00000 0.08436 0.08414 -2.22213 D31 0.85119 -0.00012 0.00000 0.11727 0.11697 0.96816 D32 1.96168 0.00024 0.00000 0.11628 0.11612 2.07780 D33 -1.16405 0.00035 0.00000 0.14919 0.14896 -1.01510 Item Value Threshold Converged? Maximum Force 0.000904 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.331541 0.001800 NO RMS Displacement 0.071348 0.001200 NO Predicted change in Energy=-3.833692D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744590 -0.980753 0.083466 2 6 0 0.699396 -0.972865 -0.021862 3 6 0 1.351363 0.175329 -0.180663 4 6 0 0.685492 1.496045 -0.106937 5 6 0 -0.819482 1.491734 -0.264643 6 6 0 -1.450583 0.159988 -0.086930 7 1 0 -1.233278 -1.955400 0.236520 8 1 0 1.223020 -1.937419 0.017930 9 1 0 2.438732 0.187727 -0.344483 10 1 0 0.919050 1.937854 0.908139 11 1 0 -1.278855 2.200468 0.500581 12 1 0 -2.551421 0.157027 -0.151766 13 1 0 1.138945 2.187561 -0.862889 14 1 0 -1.110038 1.915897 -1.260279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447844 0.000000 3 C 2.408175 1.329898 0.000000 4 C 2.866342 2.470414 1.480916 0.000000 5 C 2.497996 2.905199 2.540186 1.513220 0.000000 6 C 1.352314 2.431050 2.803556 2.519576 1.484391 7 H 1.100989 2.183430 3.375561 3.963850 3.507866 8 H 2.188834 1.098239 2.125938 3.477528 4.001344 9 H 3.417897 2.115738 1.099709 2.200449 3.510380 10 H 3.459198 3.063566 2.116337 1.131426 2.144046 11 H 3.252629 3.775774 3.388707 2.173465 1.139692 12 H 2.148142 3.444029 3.902934 3.503224 2.189474 13 H 3.805458 3.299822 2.135330 1.120393 2.162755 14 H 3.213999 3.626662 3.202131 2.174948 1.120547 6 7 8 9 10 6 C 0.000000 7 H 2.150979 0.000000 8 H 3.399745 2.466071 0.000000 9 H 3.897932 4.291178 2.474983 0.000000 10 H 3.125081 4.499002 3.987808 2.634662 0.000000 11 H 2.130310 4.164499 4.859469 4.311115 2.250746 12 H 1.102749 2.520042 4.319942 4.993966 4.042142 13 H 3.379175 4.899007 4.218812 2.440805 1.802013 14 H 2.139143 4.152414 4.682416 4.052039 2.969800 11 12 13 14 11 H 0.000000 12 H 2.494120 0.000000 13 H 2.775784 4.271717 0.000000 14 H 1.791677 2.529824 2.299922 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.077362 0.988415 0.067378 2 6 0 -1.412075 -0.417618 -0.017986 3 6 0 -0.447729 -1.331843 -0.071437 4 6 0 0.985209 -1.001654 0.103990 5 6 0 1.358742 0.453991 -0.073232 6 6 0 0.210371 1.392815 -0.016048 7 1 0 -1.913092 1.702267 0.131787 8 1 0 -2.474965 -0.691874 -0.052318 9 1 0 -0.686931 -2.394979 -0.219377 10 1 0 1.276386 -1.301109 1.155498 11 1 0 2.095769 0.754126 0.742615 12 1 0 0.479835 2.459192 -0.095325 13 1 0 1.602838 -1.633035 -0.585337 14 1 0 1.917219 0.600779 -1.033536 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1994212 4.9939377 2.6464914 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7082631237 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.296315893902E-01 A.U. after 15 cycles Convg = 0.8204D-08 -V/T = 1.0015 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 -0.009085168 0.008513084 -0.004623361 2 6 -0.009915198 -0.012772344 0.004303698 3 6 0.010164430 0.014162985 -0.001506203 4 6 0.003701333 0.005429629 0.004301093 5 6 -0.007886683 -0.000221791 0.006922353 6 6 0.004081022 -0.008658278 -0.001369585 7 1 -0.000473057 0.001646577 0.000199248 8 1 -0.000368273 -0.001950409 -0.001378640 9 1 0.001531241 0.002075205 0.001087287 10 1 0.002083250 -0.001280792 -0.001753417 11 1 0.004060473 -0.004997355 -0.004378882 12 1 0.001450607 -0.000966069 0.003308713 13 1 0.000606213 0.000697487 -0.001862788 14 1 0.000049810 -0.001677928 -0.003249514 ------------------------------------------------------------------- Cartesian Forces: Max 0.014162985 RMS 0.005223341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019629067 RMS 0.003391430 Search for a local minimum. Step number 19 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 15 16 17 19 18 ITU= 0 1 -1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.96548. Iteration 1 RMS(Cart)= 0.06904094 RMS(Int)= 0.00262880 Iteration 2 RMS(Cart)= 0.00336346 RMS(Int)= 0.00002408 Iteration 3 RMS(Cart)= 0.00000482 RMS(Int)= 0.00002378 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73603 0.00201 0.00043 0.00000 0.00043 2.73646 R2 2.55550 -0.01343 -0.01856 0.00000 -0.01856 2.53694 R3 2.08057 -0.00122 -0.00220 0.00000 -0.00220 2.07837 R4 2.51314 0.01963 0.02117 0.00000 0.02117 2.53432 R5 2.07537 0.00149 0.00275 0.00000 0.00275 2.07812 R6 2.79853 -0.00097 0.00430 0.00000 0.00431 2.80283 R7 2.07815 0.00138 0.00165 0.00000 0.00165 2.07980 R8 2.85957 0.00700 0.01530 0.00000 0.01530 2.87487 R9 2.13809 -0.00164 -0.01013 0.00000 -0.01013 2.12795 R10 4.10725 -0.00144 -0.02200 0.00000 -0.02200 4.08525 R11 2.11724 0.00193 0.00725 0.00000 0.00725 2.12449 R12 2.80509 -0.00048 -0.00175 0.00000 -0.00176 2.80334 R13 2.15370 -0.00660 -0.03026 0.00000 -0.03026 2.12345 R14 2.11753 0.00224 0.01021 0.00000 0.01021 2.12774 R15 2.08389 -0.00164 -0.00398 0.00000 -0.00398 2.07992 A1 2.10239 0.00109 0.00415 0.00000 0.00422 2.10661 A2 2.04611 0.00072 0.00224 0.00000 0.00224 2.04835 A3 2.13239 -0.00176 -0.00418 0.00000 -0.00417 2.12822 A4 2.09708 0.00041 0.00866 0.00000 0.00873 2.10580 A5 2.05793 -0.00135 -0.00864 0.00000 -0.00867 2.04926 A6 2.12806 0.00092 0.00009 0.00000 0.00006 2.12812 A7 2.14552 -0.00364 0.00339 0.00000 0.00347 2.14899 A8 2.10861 0.00395 0.01118 0.00000 0.01114 2.11975 A9 2.02857 -0.00030 -0.01424 0.00000 -0.01428 2.01429 A10 2.02579 -0.00430 -0.00882 0.00000 -0.00874 2.01705 A11 1.87559 0.00011 0.00446 0.00000 0.00445 1.88004 A12 1.91227 0.00087 -0.01562 0.00000 -0.01565 1.89662 A13 1.87540 0.00235 0.02861 0.00000 0.02858 1.90398 A14 1.91130 0.00190 -0.01091 0.00000 -0.01090 1.90040 A15 1.85540 -0.00068 0.00408 0.00000 0.00409 1.85949 A16 1.99645 0.00499 0.02019 0.00000 0.02025 2.01670 A17 1.90617 -0.00180 -0.00892 0.00000 -0.00892 1.89725 A18 1.92774 -0.00095 -0.02532 0.00000 -0.02533 1.90240 A19 1.88196 -0.00162 0.01618 0.00000 0.01615 1.89811 A20 1.91319 -0.00254 -0.03397 0.00000 -0.03397 1.87921 A21 1.83037 0.00164 0.03405 0.00000 0.03405 1.86443 A22 2.15307 0.00158 -0.00509 0.00000 -0.00505 2.14803 A23 2.12504 -0.00224 -0.00449 0.00000 -0.00451 2.12053 A24 2.00401 0.00070 0.01050 0.00000 0.01048 2.01450 D1 0.09437 -0.00064 -0.02444 0.00000 -0.02443 0.06995 D2 -3.03082 0.00049 -0.04037 0.00000 -0.04035 -3.07116 D3 -3.11832 0.00009 0.04434 0.00000 0.04434 -3.07398 D4 0.03967 0.00123 0.02841 0.00000 0.02842 0.06809 D5 -0.09955 0.00070 0.11087 0.00000 0.11088 0.01132 D6 2.99006 0.00158 0.14484 0.00000 0.14485 3.13491 D7 3.11674 -0.00018 0.03861 0.00000 0.03862 -3.12782 D8 -0.07683 0.00070 0.07258 0.00000 0.07260 -0.00424 D9 0.12320 0.00038 -0.10468 0.00000 -0.10464 0.01855 D10 -3.05331 0.00093 -0.09002 0.00000 -0.08999 3.13988 D11 -3.03547 -0.00082 -0.08809 0.00000 -0.08807 -3.12354 D12 0.07120 -0.00028 -0.07344 0.00000 -0.07342 -0.00222 D13 -0.31664 0.00160 0.14474 0.00000 0.14476 -0.17188 D14 1.78229 0.00191 0.17930 0.00000 0.17932 1.96161 D15 -2.49204 0.00161 0.17847 0.00000 0.17848 -2.31356 D16 2.85838 0.00099 0.13045 0.00000 0.13047 2.98885 D17 -1.32587 0.00130 0.16501 0.00000 0.16503 -1.16084 D18 0.68299 0.00101 0.16418 0.00000 0.16419 0.84717 D19 0.28786 0.00009 -0.05528 0.00000 -0.05526 0.23259 D20 2.39851 0.00005 -0.02701 0.00000 -0.02700 2.37152 D21 -1.88034 0.00046 -0.00521 0.00000 -0.00521 -1.88555 D22 -1.81118 0.00098 -0.07692 0.00000 -0.07691 -1.88809 D23 0.29948 0.00095 -0.04865 0.00000 -0.04864 0.25084 D24 2.30381 0.00136 -0.02685 0.00000 -0.02685 2.27695 D25 2.46375 -0.00046 -0.09150 0.00000 -0.09148 2.37227 D26 -1.70878 -0.00049 -0.06322 0.00000 -0.06321 -1.77199 D27 0.29555 -0.00008 -0.04143 0.00000 -0.04142 0.25413 D28 -0.09814 -0.00060 -0.06675 0.00000 -0.06675 -0.16489 D29 3.09215 -0.00134 -0.09845 0.00000 -0.09845 2.99371 D30 -2.22213 -0.00040 -0.08123 0.00000 -0.08123 -2.30335 D31 0.96816 -0.00113 -0.11293 0.00000 -0.11292 0.85524 D32 2.07780 -0.00017 -0.11211 0.00000 -0.11211 1.96569 D33 -1.01510 -0.00091 -0.14381 0.00000 -0.14380 -1.15890 Item Value Threshold Converged? Maximum Force 0.019629 0.000450 NO RMS Force 0.003391 0.000300 NO Maximum Displacement 0.320033 0.001800 NO RMS Displacement 0.068891 0.001200 NO Predicted change in Energy=-1.189221D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757749 -0.986419 0.019691 2 6 0 0.688525 -0.973027 -0.051164 3 6 0 1.358909 0.186313 -0.122387 4 6 0 0.691314 1.510719 -0.110883 5 6 0 -0.823623 1.483573 -0.247364 6 6 0 -1.458722 0.155397 -0.065008 7 1 0 -1.248821 -1.962870 0.142203 8 1 0 1.204794 -1.943979 -0.044453 9 1 0 2.457928 0.211881 -0.175129 10 1 0 0.965094 2.024137 0.853207 11 1 0 -1.265367 2.200462 0.496673 12 1 0 -2.558393 0.159822 -0.018962 13 1 0 1.120200 2.137107 -0.940094 14 1 0 -1.106337 1.860078 -1.270146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448071 0.000000 3 C 2.423990 1.341103 0.000000 4 C 2.890075 2.484466 1.483195 0.000000 5 C 2.485261 2.891362 2.542037 1.521314 0.000000 6 C 1.342490 2.425738 2.818385 2.541979 1.483461 7 H 1.099825 2.184145 3.389579 3.986728 3.494356 8 H 2.184630 1.099693 2.137280 3.493281 3.987952 9 H 3.437216 2.133110 1.100580 2.193635 3.520084 10 H 3.567406 3.142829 2.117658 1.126065 2.168634 11 H 3.262116 3.766810 3.365540 2.161821 1.123681 12 H 2.134873 3.439021 3.918757 3.520507 2.194064 13 H 3.768859 3.263354 2.128667 1.124231 2.164585 14 H 3.144477 3.568464 3.193161 2.167369 1.125950 6 7 8 9 10 6 C 0.000000 7 H 2.138703 0.000000 8 H 3.391477 2.460776 0.000000 9 H 3.918604 4.309318 2.497029 0.000000 10 H 3.195339 4.615536 4.075438 2.563260 0.000000 11 H 2.129592 4.178427 4.854987 4.274190 2.265648 12 H 1.100644 2.499355 4.311404 5.019021 4.080602 13 H 3.368054 4.857308 4.179066 2.466006 1.803537 14 H 2.117185 4.077985 4.616762 4.076714 2.970920 11 12 13 14 11 H 0.000000 12 H 2.470225 0.000000 13 H 2.785542 4.276703 0.000000 14 H 1.806323 2.562187 2.267850 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.273650 0.728643 0.032207 2 6 0 -1.280061 -0.718050 -0.030633 3 6 0 -0.130035 -1.407923 -0.022195 4 6 0 1.201841 -0.762263 0.073193 5 6 0 1.209311 0.752080 -0.072087 6 6 0 -0.117060 1.410125 0.019429 7 1 0 -2.247606 1.236511 0.087844 8 1 0 -2.257936 -1.218143 -0.085322 9 1 0 -0.119622 -2.507507 -0.067836 10 1 0 1.646114 -1.038777 1.070281 11 1 0 1.883127 1.186311 0.715361 12 1 0 -0.097097 2.509826 0.060359 13 1 0 1.874020 -1.206354 -0.710934 14 1 0 1.656918 1.022464 -1.069236 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1448335 5.0190660 2.6336882 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.6250081446 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.278461137594E-01 A.U. after 12 cycles Convg = 0.5529D-08 -V/T = 1.0014 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 -0.000637522 0.000229107 -0.000207903 2 6 -0.000590944 -0.000958190 0.000151929 3 6 0.000313507 0.001933841 -0.000295839 4 6 0.000343373 -0.000791522 0.000558747 5 6 0.000312892 -0.001359395 -0.000749041 6 6 0.000860269 0.000567912 0.000485184 7 1 -0.000193615 -0.000012449 0.000020825 8 1 0.000134348 -0.000181857 -0.000044632 9 1 0.000211941 0.000110441 0.000041983 10 1 0.000200097 -0.000102244 -0.000056740 11 1 -0.000554130 0.000266674 -0.000109604 12 1 -0.000046656 0.000022007 -0.000017661 13 1 0.000060827 0.000121725 0.000018493 14 1 -0.000414387 0.000153948 0.000204258 ------------------------------------------------------------------- Cartesian Forces: Max 0.001933841 RMS 0.000521732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001455794 RMS 0.000275844 Search for a local minimum. Step number 20 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 15 16 17 19 18 20 ITU= 0 0 1 -1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.13188 -0.00056 0.00000 0.00093 0.01049 Eigenvalues --- 0.02055 0.02141 0.02178 0.03481 0.03598 Eigenvalues --- 0.03836 0.04110 0.06068 0.08457 0.09559 Eigenvalues --- 0.11672 0.15102 0.15931 0.16260 0.16449 Eigenvalues --- 0.19273 0.21375 0.22718 0.23672 0.32723 Eigenvalues --- 0.33117 0.33717 0.34088 0.35863 0.36166 Eigenvalues --- 0.37106 0.40776 0.40888 0.50112 0.51134 Eigenvalues --- 0.71008 RFO step: Lambda=-1.31881831D-01 EMin=-1.31881536D-01 Mixed 2 eigenvectors in step. Raw Step.Grad= 1.70D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.98D-04. Quartic linear search produced a step of -0.00128. Iteration 1 RMS(Cart)= 0.06680844 RMS(Int)= 0.00493997 Iteration 2 RMS(Cart)= 0.00455443 RMS(Int)= 0.00182373 Iteration 3 RMS(Cart)= 0.00001538 RMS(Int)= 0.00182366 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00182366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73646 0.00034 0.00000 -0.01339 -0.01396 2.72249 R2 2.53694 -0.00052 0.00000 -0.07371 -0.07411 2.46283 R3 2.07837 0.00010 0.00000 0.00194 0.00194 2.08031 R4 2.53432 0.00146 0.00000 0.09657 0.09642 2.63074 R5 2.07812 0.00022 0.00000 0.02369 0.02369 2.10181 R6 2.80283 -0.00085 0.00000 0.03432 0.03495 2.83778 R7 2.07980 0.00021 0.00000 -0.00707 -0.00707 2.07272 R8 2.87487 0.00014 0.00000 0.12518 0.12452 2.99939 R9 2.12795 -0.00005 0.00000 -0.03130 -0.03130 2.09665 R10 4.08525 0.00027 0.00000 0.23655 0.23757 4.32282 R11 2.12449 0.00008 0.00000 -0.03872 -0.03872 2.08577 R12 2.80334 -0.00089 0.00000 0.06976 0.06994 2.87327 R13 2.12345 0.00012 0.00000 0.15090 0.15013 2.27358 R14 2.12774 -0.00003 0.00000 -0.06802 -0.06802 2.05972 R15 2.07992 0.00005 0.00000 -0.04734 -0.04734 2.03258 A1 2.10661 -0.00022 0.00000 0.02933 0.02813 2.13474 A2 2.04835 0.00028 0.00000 0.01520 0.01502 2.06337 A3 2.12822 -0.00007 0.00000 -0.04440 -0.04450 2.08372 A4 2.10580 -0.00017 0.00000 0.06524 0.06440 2.17020 A5 2.04926 0.00012 0.00000 -0.02054 -0.02088 2.02839 A6 2.12812 0.00005 0.00000 -0.04473 -0.04498 2.08314 A7 2.14899 -0.00020 0.00000 -0.05466 -0.05347 2.09552 A8 2.11975 0.00021 0.00000 -0.01709 -0.01780 2.10195 A9 2.01429 -0.00001 0.00000 0.07213 0.07143 2.08571 A10 2.01705 -0.00001 0.00000 -0.05569 -0.05544 1.96161 A11 1.88004 -0.00009 0.00000 0.03134 0.02902 1.90906 A12 1.89662 -0.00004 0.00000 0.04538 0.04035 1.93697 A13 1.90398 0.00019 0.00000 -0.05204 -0.05403 1.84995 A14 1.90040 -0.00001 0.00000 -0.05042 -0.04856 1.85184 A15 1.85949 -0.00006 0.00000 0.09559 0.09324 1.95273 A16 2.01670 0.00022 0.00000 0.06448 0.06269 2.07939 A17 1.89725 0.00005 0.00000 0.01067 0.01144 1.90869 A18 1.90240 0.00029 0.00000 -0.06375 -0.06974 1.83266 A19 1.89811 -0.00024 0.00000 -0.09570 -0.09466 1.80345 A20 1.87921 -0.00012 0.00000 0.11365 0.11546 1.99467 A21 1.86443 -0.00024 0.00000 -0.03663 -0.03473 1.82969 A22 2.14803 0.00034 0.00000 -0.05487 -0.05513 2.09290 A23 2.12053 -0.00015 0.00000 -0.04974 -0.04998 2.07055 A24 2.01450 -0.00020 0.00000 0.10522 0.10496 2.11946 D1 0.06995 0.00001 0.00000 -0.02887 -0.03032 0.03963 D2 -3.07116 0.00002 0.00000 0.02765 0.02778 -3.04338 D3 -3.07398 0.00003 0.00000 0.02862 0.02845 -3.04553 D4 0.06809 0.00004 0.00000 0.08514 0.08655 0.15464 D5 0.01132 0.00009 0.00001 -0.01029 -0.00988 0.00144 D6 3.13491 0.00000 0.00001 0.03353 0.03287 -3.11540 D7 -3.12782 0.00007 0.00000 -0.07054 -0.06939 3.08597 D8 -0.00424 -0.00002 0.00000 -0.02672 -0.02664 -0.03088 D9 0.01855 0.00001 0.00000 0.07620 0.07737 0.09592 D10 3.13988 -0.00002 0.00000 0.10055 0.10226 -3.04105 D11 -3.12354 0.00000 0.00000 0.01709 0.01757 -3.10597 D12 -0.00222 -0.00003 0.00000 0.04144 0.04246 0.04024 D13 -0.17188 -0.00008 0.00001 -0.06731 -0.06435 -0.23623 D14 1.96161 0.00010 0.00001 -0.14877 -0.14810 1.81351 D15 -2.31356 -0.00004 0.00001 0.00285 0.00672 -2.30684 D16 2.98885 -0.00006 0.00001 -0.08946 -0.08807 2.90078 D17 -1.16084 0.00013 0.00001 -0.17092 -0.17182 -1.33265 D18 0.84717 -0.00001 0.00001 -0.01929 -0.01700 0.83017 D19 0.23259 0.00022 0.00000 0.03682 0.03857 0.27116 D20 2.37152 0.00011 0.00000 -0.03505 -0.03381 2.33771 D21 -1.88555 0.00001 0.00000 -0.10756 -0.10461 -1.99016 D22 -1.88809 0.00019 0.00000 0.07492 0.07469 -1.81339 D23 0.25084 0.00007 0.00000 0.00305 0.00232 0.25315 D24 2.27695 -0.00003 0.00000 -0.06946 -0.06849 2.20847 D25 2.37227 0.00016 0.00000 0.01730 0.01887 2.39114 D26 -1.77199 0.00005 0.00000 -0.05457 -0.05350 -1.82550 D27 0.25413 -0.00005 0.00000 -0.12708 -0.12431 0.12982 D28 -0.16489 -0.00021 0.00000 0.00136 0.00019 -0.16470 D29 2.99371 -0.00013 0.00000 -0.03864 -0.04227 2.95144 D30 -2.30335 -0.00025 0.00000 0.01668 0.01849 -2.28487 D31 0.85524 -0.00016 -0.00001 -0.02332 -0.02397 0.83127 D32 1.96569 0.00022 -0.00001 0.04898 0.05515 2.02084 D33 -1.15890 0.00030 -0.00001 0.00898 0.01269 -1.14621 Item Value Threshold Converged? Maximum Force 0.001456 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.232357 0.001800 NO RMS Displacement 0.067028 0.001200 NO Predicted change in Energy=-1.917848D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782249 -0.966888 0.017872 2 6 0 0.657698 -0.947458 -0.023811 3 6 0 1.424411 0.208323 -0.143540 4 6 0 0.762982 1.556196 -0.114953 5 6 0 -0.811949 1.460626 -0.287237 6 6 0 -1.497218 0.116548 -0.098320 7 1 0 -1.284652 -1.927965 0.207079 8 1 0 1.163024 -1.938199 -0.012149 9 1 0 2.512712 0.143129 -0.263545 10 1 0 0.934195 2.029441 0.873843 11 1 0 -1.346030 2.161824 0.531659 12 1 0 -2.567940 0.036864 -0.034233 13 1 0 1.123539 2.190969 -0.942787 14 1 0 -1.020770 1.939784 -1.243693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440682 0.000000 3 C 2.505299 1.392125 0.000000 4 C 2.961645 2.507524 1.501688 0.000000 5 C 2.446794 2.833395 2.567142 1.587206 0.000000 6 C 1.303271 2.404439 2.923420 2.679808 1.520470 7 H 1.100852 2.188019 3.467806 4.054120 3.456927 8 H 2.174496 1.112231 2.166366 3.518722 3.940584 9 H 3.488281 2.165163 1.096837 2.253973 3.576274 10 H 3.557648 3.121564 2.142860 1.109500 2.172712 11 H 3.220352 3.740470 3.456502 2.287537 1.203126 12 H 2.049128 3.372498 3.997526 3.661958 2.274778 13 H 3.811425 3.303219 2.158752 1.103743 2.170083 14 H 3.177607 3.555494 3.191740 2.145453 1.089957 6 7 8 9 10 6 C 0.000000 7 H 2.078096 0.000000 8 H 3.362484 2.457496 0.000000 9 H 4.013421 4.350965 2.493348 0.000000 10 H 3.242843 4.585730 4.071795 2.709897 0.000000 11 H 2.145434 4.103108 4.837486 4.426892 2.309555 12 H 1.075594 2.359154 4.221547 5.086935 4.130366 13 H 3.447422 4.907871 4.232928 2.566091 1.833599 14 H 2.205238 4.139306 4.617836 4.083400 2.883381 11 12 13 14 11 H 0.000000 12 H 2.515702 0.000000 13 H 2.876389 4.369516 0.000000 14 H 1.818508 2.734527 2.179840 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.409560 0.421425 0.025418 2 6 0 0.345305 1.391877 -0.008457 3 6 0 -1.009174 1.071455 -0.035468 4 6 0 -1.446506 -0.359289 0.094063 5 6 0 -0.243910 -1.378322 -0.091838 6 6 0 1.183738 -0.861644 -0.010006 7 1 0 2.442453 0.785251 0.137840 8 1 0 0.654643 2.458392 -0.071009 9 1 0 -1.763922 1.858227 -0.155464 10 1 0 -1.839124 -0.533098 1.117113 11 1 0 -0.288090 -2.210066 0.776357 12 1 0 2.021510 -1.534113 0.043150 13 1 0 -2.188946 -0.617286 -0.680836 14 1 0 -0.472602 -1.920321 -1.009413 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1698103 4.7621238 2.5705622 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 130.8445162223 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.486913596912E-01 A.U. after 14 cycles Convg = 0.6277D-08 -V/T = 1.0024 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 0.032509716 -0.043839257 0.012358935 2 6 0.047010904 0.033918730 -0.010672521 3 6 -0.052275116 -0.035498621 0.005554015 4 6 -0.042166296 -0.037988629 0.000560665 5 6 -0.004839886 0.007725209 0.049186878 6 6 0.011607875 0.070813010 -0.013590172 7 1 0.003644908 -0.005617646 -0.001382412 8 1 -0.002481992 0.007337734 0.000401414 9 1 -0.001707528 0.003147160 0.002443998 10 1 0.006419584 0.004222437 0.003593093 11 1 0.023034923 -0.021119792 -0.025480797 12 1 -0.017973308 0.011409145 -0.002144293 13 1 0.007348615 0.005625374 -0.003463632 14 1 -0.010132398 -0.000134854 -0.017365171 ------------------------------------------------------------------- Cartesian Forces: Max 0.070813010 RMS 0.024137841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.064970922 RMS 0.014129332 Search for a local minimum. Step number 21 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 15 16 17 19 18 21 20 ITU= 0 0 0 1 -1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.99660. Iteration 1 RMS(Cart)= 0.06517305 RMS(Int)= 0.00567781 Iteration 2 RMS(Cart)= 0.00515087 RMS(Int)= 0.00001257 Iteration 3 RMS(Cart)= 0.00001139 RMS(Int)= 0.00000615 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72249 -0.00280 0.01392 0.00000 0.01392 2.73641 R2 2.46283 0.06409 0.07386 0.00000 0.07386 2.53669 R3 2.08031 0.00300 -0.00193 0.00000 -0.00193 2.07838 R4 2.63074 -0.06497 -0.09609 0.00000 -0.09609 2.53464 R5 2.10181 -0.00766 -0.02361 0.00000 -0.02361 2.07820 R6 2.83778 -0.01536 -0.03483 0.00000 -0.03483 2.80295 R7 2.07272 -0.00215 0.00705 0.00000 0.00705 2.07977 R8 2.99939 -0.01868 -0.12409 0.00000 -0.12409 2.87529 R9 2.09665 0.00599 0.03120 0.00000 0.03120 2.12785 R10 4.32282 -0.01916 -0.23676 0.00000 -0.23676 4.08605 R11 2.08577 0.00823 0.03859 0.00000 0.03859 2.12436 R12 2.87327 -0.03785 -0.06970 0.00000 -0.06970 2.80357 R13 2.27358 -0.02539 -0.14962 0.00000 -0.14962 2.12396 R14 2.05972 0.01712 0.06779 0.00000 0.06779 2.12751 R15 2.03258 0.01692 0.04718 0.00000 0.04718 2.07975 A1 2.13474 -0.00701 -0.02803 0.00000 -0.02803 2.10671 A2 2.06337 -0.00245 -0.01497 0.00000 -0.01497 2.04840 A3 2.08372 0.00953 0.04435 0.00000 0.04435 2.12807 A4 2.17020 -0.01033 -0.06418 0.00000 -0.06418 2.10603 A5 2.02839 0.00642 0.02081 0.00000 0.02081 2.04919 A6 2.08314 0.00400 0.04483 0.00000 0.04483 2.12797 A7 2.09552 0.01667 0.05329 0.00000 0.05329 2.14880 A8 2.10195 -0.00526 0.01774 0.00000 0.01774 2.11969 A9 2.08571 -0.01140 -0.07118 0.00000 -0.07118 2.01453 A10 1.96161 0.01598 0.05525 0.00000 0.05526 2.01686 A11 1.90906 -0.00577 -0.02892 0.00000 -0.02891 1.88014 A12 1.93697 -0.00648 -0.04021 0.00000 -0.04020 1.89677 A13 1.84995 -0.00006 0.05385 0.00000 0.05385 1.90380 A14 1.85184 -0.00200 0.04839 0.00000 0.04839 1.90023 A15 1.95273 -0.00088 -0.09292 0.00000 -0.09291 1.85981 A16 2.07939 -0.01648 -0.06248 0.00000 -0.06247 2.01692 A17 1.90869 0.01092 -0.01140 0.00000 -0.01141 1.89729 A18 1.83266 0.01128 0.06950 0.00000 0.06952 1.90219 A19 1.80345 0.00236 0.09434 0.00000 0.09433 1.89779 A20 1.99467 -0.00355 -0.11506 0.00000 -0.11507 1.87960 A21 1.82969 -0.00278 0.03462 0.00000 0.03461 1.86430 A22 2.09290 0.00152 0.05494 0.00000 0.05494 2.14784 A23 2.07055 0.01245 0.04981 0.00000 0.04981 2.12036 A24 2.11946 -0.01395 -0.10460 0.00000 -0.10460 2.01485 D1 0.03963 0.00152 0.03022 0.00000 0.03022 0.06985 D2 -3.04338 -0.00035 -0.02768 0.00000 -0.02768 -3.07107 D3 -3.04553 -0.00018 -0.02835 0.00000 -0.02835 -3.07388 D4 0.15464 -0.00205 -0.08625 0.00000 -0.08626 0.06838 D5 0.00144 -0.00035 0.00985 0.00000 0.00984 0.01129 D6 -3.11540 -0.00085 -0.03276 0.00000 -0.03276 3.13502 D7 3.08597 0.00098 0.06916 0.00000 0.06915 -3.12806 D8 -0.03088 0.00049 0.02655 0.00000 0.02655 -0.00433 D9 0.09592 -0.00231 -0.07710 0.00000 -0.07711 0.01881 D10 -3.04105 -0.00322 -0.10191 0.00000 -0.10191 3.14022 D11 -3.10597 -0.00033 -0.01751 0.00000 -0.01752 -3.12349 D12 0.04024 -0.00124 -0.04232 0.00000 -0.04232 -0.00208 D13 -0.23623 -0.00177 0.06413 0.00000 0.06412 -0.17211 D14 1.81351 0.00417 0.14759 0.00000 0.14759 1.96111 D15 -2.30684 -0.00541 -0.00670 0.00000 -0.00671 -2.31356 D16 2.90078 -0.00085 0.08777 0.00000 0.08776 2.98855 D17 -1.33265 0.00509 0.17123 0.00000 0.17124 -1.16142 D18 0.83017 -0.00449 0.01694 0.00000 0.01693 0.84710 D19 0.27116 -0.00203 -0.03844 0.00000 -0.03844 0.23272 D20 2.33771 -0.00141 0.03369 0.00000 0.03369 2.37140 D21 -1.99016 0.00562 0.10426 0.00000 0.10425 -1.88592 D22 -1.81339 -0.00393 -0.07444 0.00000 -0.07444 -1.88783 D23 0.25315 -0.00331 -0.00231 0.00000 -0.00231 0.25085 D24 2.20847 0.00372 0.06825 0.00000 0.06825 2.27672 D25 2.39114 -0.00190 -0.01881 0.00000 -0.01881 2.37233 D26 -1.82550 -0.00129 0.05332 0.00000 0.05332 -1.77218 D27 0.12982 0.00574 0.12388 0.00000 0.12388 0.25369 D28 -0.16470 0.00267 -0.00019 0.00000 -0.00019 -0.16488 D29 2.95144 0.00357 0.04212 0.00000 0.04213 2.99357 D30 -2.28487 -0.00323 -0.01842 0.00000 -0.01843 -2.30330 D31 0.83127 -0.00233 0.02389 0.00000 0.02389 0.85516 D32 2.02084 0.00027 -0.05496 0.00000 -0.05498 1.96586 D33 -1.14621 0.00117 -0.01265 0.00000 -0.01266 -1.15887 Item Value Threshold Converged? Maximum Force 0.064971 0.000450 NO RMS Force 0.014129 0.000300 NO Maximum Displacement 0.231415 0.001800 NO RMS Displacement 0.066797 0.001200 NO Predicted change in Energy=-6.309407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757790 -0.986377 0.019681 2 6 0 0.688464 -0.972933 -0.051086 3 6 0 1.359144 0.186427 -0.122469 4 6 0 0.691529 1.510892 -0.110896 5 6 0 -0.823620 1.483477 -0.247482 6 6 0 -1.458848 0.155224 -0.065109 7 1 0 -1.248874 -1.962798 0.142413 8 1 0 1.204718 -1.943940 -0.044371 9 1 0 2.458144 0.211716 -0.175457 10 1 0 0.964952 2.024185 0.853296 11 1 0 -1.265684 2.200313 0.496826 12 1 0 -2.558433 0.159323 -0.018997 13 1 0 1.120149 2.137341 -0.940104 14 1 0 -1.106099 1.860343 -1.270060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448047 0.000000 3 C 2.424270 1.341276 0.000000 4 C 2.890317 2.484547 1.483257 0.000000 5 C 2.485134 2.891179 2.542130 1.521540 0.000000 6 C 1.342358 2.425672 2.818749 2.542451 1.483587 7 H 1.099829 2.184159 3.389850 3.986960 3.494234 8 H 2.184598 1.099736 2.137384 3.493373 3.987806 9 H 3.437403 2.133221 1.100568 2.193844 3.520303 10 H 3.567386 3.142780 2.117749 1.126009 2.168655 11 H 3.261997 3.766749 3.365856 2.162247 1.123953 12 H 2.134582 3.438804 3.919037 3.521000 2.194349 13 H 3.769013 3.263512 2.128782 1.124161 2.164601 14 H 3.144609 3.568446 3.193178 2.167313 1.125828 6 7 8 9 10 6 C 0.000000 7 H 2.138498 0.000000 8 H 3.391387 2.460763 0.000000 9 H 3.918954 4.309470 2.497021 0.000000 10 H 3.195511 4.615454 4.075452 2.563785 0.000000 11 H 2.129665 4.178204 4.854958 4.274737 2.265796 12 H 1.100559 2.498879 4.311109 5.019290 4.080790 13 H 3.368328 4.857495 4.179276 2.466363 1.803655 14 H 2.117492 4.078220 4.616791 4.076758 2.970646 11 12 13 14 11 H 0.000000 12 H 2.470408 0.000000 13 H 2.785845 4.277027 0.000000 14 H 1.806359 2.562792 2.267549 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.275789 0.724916 0.032181 2 6 0 -1.277846 -0.721770 -0.030560 3 6 0 -0.125747 -1.408515 -0.022238 4 6 0 1.204253 -0.758875 0.073262 5 6 0 1.206963 0.755698 -0.072150 6 6 0 -0.121439 1.409924 0.019331 7 1 0 -2.251239 1.229897 0.088006 8 1 0 -2.254283 -1.224756 -0.085278 9 1 0 -0.112322 -2.508043 -0.068137 10 1 0 1.649187 -1.033702 1.070457 11 1 0 1.879393 1.192259 0.715583 12 1 0 -0.105081 2.509598 0.060301 13 1 0 1.877841 -1.200702 -0.710834 14 1 0 1.654140 1.027170 -1.069057 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1439136 5.0190804 2.6334610 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.6220476891 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.278458561304E-01 A.U. after 14 cycles Convg = 0.4554D-08 -V/T = 1.0014 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 -0.000535188 0.000093282 -0.000171461 2 6 -0.000427897 -0.000807874 0.000119003 3 6 0.000125259 0.001775681 -0.000282969 4 6 0.000160281 -0.000915024 0.000561387 5 6 0.000314136 -0.001310722 -0.000567676 6 6 0.000919136 0.000804650 0.000442400 7 1 -0.000180611 -0.000029919 0.000015106 8 1 0.000124466 -0.000155153 -0.000042895 9 1 0.000202887 0.000121232 0.000050464 10 1 0.000222792 -0.000089231 -0.000048696 11 1 -0.000466316 0.000167696 -0.000212580 12 1 -0.000098865 0.000065417 -0.000025386 13 1 0.000086764 0.000136894 0.000010111 14 1 -0.000446844 0.000143070 0.000153191 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775681 RMS 0.000492739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001199818 RMS 0.000262268 Search for a local minimum. Step number 22 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 15 16 17 19 18 21 20 22 ITU= 0 0 0 0 1 -1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.09381 -0.00062 0.00000 0.00380 0.01238 Eigenvalues --- 0.02096 0.02163 0.02190 0.02619 0.03900 Eigenvalues --- 0.04119 0.04975 0.06235 0.08245 0.11339 Eigenvalues --- 0.12548 0.15633 0.15922 0.16250 0.16301 Eigenvalues --- 0.19519 0.22055 0.22583 0.27361 0.32435 Eigenvalues --- 0.33516 0.33710 0.33967 0.34763 0.36333 Eigenvalues --- 0.37089 0.39720 0.42980 0.46950 0.52723 Eigenvalues --- 0.75315 RFO step: Lambda=-9.38245329D-02 EMin=-9.38066826D-02 Mixed 2 eigenvectors in step. Raw Step.Grad= 8.79D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.02D-04. Quartic linear search produced a step of -0.00095. Iteration 1 RMS(Cart)= 0.06191809 RMS(Int)= 0.00414779 Iteration 2 RMS(Cart)= 0.00378916 RMS(Int)= 0.00159072 Iteration 3 RMS(Cart)= 0.00001032 RMS(Int)= 0.00159068 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00159068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73641 0.00031 0.00000 0.00198 0.00244 2.73885 R2 2.53669 -0.00033 0.00000 0.05230 0.05267 2.58936 R3 2.07838 0.00011 0.00000 0.01122 0.01122 2.08960 R4 2.53464 0.00120 0.00000 0.08814 0.08819 2.62284 R5 2.07820 0.00020 0.00000 0.02453 0.02453 2.10272 R6 2.80295 -0.00091 0.00000 -0.12625 -0.12663 2.67632 R7 2.07977 0.00020 0.00000 0.03574 0.03574 2.11551 R8 2.87529 0.00005 0.00000 -0.04416 -0.04174 2.83355 R9 2.12785 -0.00003 0.00000 -0.00424 -0.00424 2.12361 R10 4.08605 0.00019 0.00000 0.14612 0.14297 4.22902 R11 2.12436 0.00010 0.00000 0.00973 0.00973 2.13409 R12 2.80357 -0.00104 0.00000 -0.11819 -0.11828 2.68529 R13 2.12396 0.00001 0.00000 0.00328 0.00579 2.12976 R14 2.12751 0.00002 0.00000 0.05154 0.05154 2.17904 R15 2.07975 0.00010 0.00000 0.01772 0.01772 2.09747 A1 2.10671 -0.00024 0.00000 -0.05317 -0.05316 2.05355 A2 2.04840 0.00027 0.00000 0.05138 0.05056 2.09896 A3 2.12807 -0.00003 0.00000 0.00191 0.00126 2.12933 A4 2.10603 -0.00021 0.00000 -0.03308 -0.03286 2.07317 A5 2.04919 0.00015 0.00000 0.03257 0.03245 2.08164 A6 2.12797 0.00006 0.00000 0.00052 0.00041 2.12837 A7 2.14880 -0.00014 0.00000 0.01976 0.01902 2.16782 A8 2.11969 0.00019 0.00000 -0.01023 -0.00987 2.10982 A9 2.01453 -0.00005 0.00000 -0.00961 -0.00927 2.00526 A10 2.01686 0.00005 0.00000 0.01247 0.01165 2.02852 A11 1.88014 -0.00011 0.00000 -0.01573 -0.01811 1.86203 A12 1.89677 -0.00007 0.00000 0.07503 0.07602 1.97280 A13 1.90380 0.00019 0.00000 0.06299 0.06342 1.96722 A14 1.90023 -0.00001 0.00000 -0.12152 -0.12055 1.77968 A15 1.85981 -0.00007 0.00000 -0.01389 -0.01257 1.84724 A16 2.01692 0.00016 0.00000 -0.00846 -0.01179 2.00513 A17 1.89729 0.00009 0.00000 0.12864 0.12995 2.02724 A18 1.90219 0.00032 0.00000 0.11037 0.10662 2.00881 A19 1.89779 -0.00023 0.00000 -0.12004 -0.11830 1.77949 A20 1.87960 -0.00013 0.00000 0.06129 0.05508 1.93468 A21 1.86430 -0.00025 0.00000 -0.19084 -0.19440 1.66991 A22 2.14784 0.00035 0.00000 0.04655 0.04492 2.19276 A23 2.12036 -0.00010 0.00000 0.00005 -0.00064 2.11972 A24 2.01485 -0.00025 0.00000 -0.04778 -0.04822 1.96663 D1 0.06985 0.00001 0.00000 -0.04003 -0.03780 0.03205 D2 -3.07107 0.00001 0.00000 -0.03960 -0.03771 -3.10878 D3 -3.07388 0.00003 0.00000 0.01762 0.01904 -3.05484 D4 0.06838 0.00003 0.00000 0.01805 0.01913 0.08752 D5 0.01129 0.00009 0.00000 0.10649 0.10651 0.11779 D6 3.13502 0.00000 0.00000 0.02268 0.02031 -3.12785 D7 -3.12806 0.00007 0.00000 0.04611 0.04855 -3.07951 D8 -0.00433 -0.00002 0.00000 -0.03770 -0.03764 -0.04197 D9 0.01881 0.00000 0.00000 0.00433 0.00617 0.02498 D10 3.14022 -0.00003 0.00000 -0.00076 -0.00040 3.13982 D11 -3.12349 0.00000 0.00000 0.00390 0.00609 -3.11740 D12 -0.00208 -0.00003 0.00000 -0.00119 -0.00048 -0.00256 D13 -0.17211 -0.00008 0.00000 -0.03436 -0.03501 -0.20713 D14 1.96111 0.00012 0.00000 0.04393 0.04234 2.00344 D15 -2.31356 -0.00005 0.00000 0.05777 0.05694 -2.25662 D16 2.98855 -0.00006 0.00000 -0.02953 -0.02877 2.95977 D17 -1.16142 0.00014 0.00000 0.04877 0.04858 -1.11284 D18 0.84710 -0.00003 0.00000 0.06260 0.06318 0.91028 D19 0.23272 0.00022 0.00000 0.08978 0.08905 0.32177 D20 2.37140 0.00010 0.00000 0.02676 0.02434 2.39573 D21 -1.88592 0.00003 0.00000 -0.06954 -0.07135 -1.95727 D22 -1.88783 0.00018 0.00000 0.05300 0.05262 -1.83522 D23 0.25085 0.00006 0.00000 -0.01002 -0.01210 0.23875 D24 2.27672 -0.00001 0.00000 -0.10632 -0.10778 2.16893 D25 2.37233 0.00016 0.00000 0.10194 0.10292 2.47525 D26 -1.77218 0.00004 0.00000 0.03891 0.03821 -1.73397 D27 0.25369 -0.00003 0.00000 -0.05738 -0.05748 0.19622 D28 -0.16488 -0.00020 0.00000 -0.12987 -0.13090 -0.29578 D29 2.99357 -0.00012 0.00000 -0.05111 -0.05158 2.94200 D30 -2.30330 -0.00026 0.00000 -0.19899 -0.20039 -2.50369 D31 0.85516 -0.00017 0.00000 -0.12022 -0.12108 0.73408 D32 1.96586 0.00022 0.00000 0.05458 0.05281 2.01867 D33 -1.15887 0.00030 0.00000 0.13334 0.13213 -1.02674 Item Value Threshold Converged? Maximum Force 0.001200 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.200494 0.001800 NO RMS Displacement 0.063306 0.001200 NO Predicted change in Energy=-1.424989D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754575 -1.013718 0.009635 2 6 0 0.693537 -1.008436 -0.049664 3 6 0 1.355430 0.209949 -0.111570 4 6 0 0.708252 1.469522 -0.091896 5 6 0 -0.779847 1.452822 -0.275304 6 6 0 -1.397548 0.195366 -0.037648 7 1 0 -1.303401 -1.964485 0.142118 8 1 0 1.241741 -1.976725 -0.045086 9 1 0 2.473083 0.255083 -0.156808 10 1 0 1.022534 1.978953 0.859184 11 1 0 -1.371210 2.134729 0.399576 12 1 0 -2.503960 0.265420 0.016202 13 1 0 1.039892 2.149826 -0.930077 14 1 0 -1.156175 1.914889 -1.262476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449336 0.000000 3 C 2.442165 1.387947 0.000000 4 C 2.883860 2.478361 1.416245 0.000000 5 C 2.483072 2.877424 2.476075 1.499452 0.000000 6 C 1.370231 2.412866 2.754009 2.461871 1.420996 7 H 1.105767 2.222290 3.444111 3.986717 3.482289 8 H 2.217128 1.112714 2.190637 3.487609 3.987682 9 H 3.472080 2.185119 1.119479 2.143293 3.468454 10 H 3.582726 3.139862 2.045130 1.123765 2.193731 11 H 3.231874 3.787412 3.376480 2.237903 1.127019 12 H 2.167160 3.442533 3.861902 3.432178 2.113637 13 H 3.756485 3.296924 2.129000 1.129312 2.055722 14 H 3.218118 3.665812 3.246469 2.246040 1.153099 6 7 8 9 10 6 C 0.000000 7 H 2.169364 0.000000 8 H 3.418170 2.552047 0.000000 9 H 3.872926 4.390635 2.551402 0.000000 10 H 3.137242 4.634098 4.063637 2.471449 0.000000 11 H 1.988212 4.107851 4.891758 4.315232 2.442441 12 H 1.109934 2.535680 4.365918 4.980060 4.010358 13 H 3.249224 4.854707 4.225207 2.498406 1.797485 14 H 2.124905 4.128451 4.730402 4.141132 3.041763 11 12 13 14 11 H 0.000000 12 H 2.219102 0.000000 13 H 2.753474 4.123750 0.000000 14 H 1.690263 2.484409 2.233471 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.192412 -0.891529 0.015187 2 6 0 1.383264 0.543961 -0.044133 3 6 0 0.266814 1.368171 -0.019395 4 6 0 -1.065595 0.900798 0.090143 5 6 0 -1.267823 -0.573571 -0.093425 6 6 0 -0.094264 -1.361069 0.054342 7 1 0 2.065105 -1.567506 0.079856 8 1 0 2.415945 0.953267 -0.108707 9 1 0 0.373591 2.481741 -0.061728 10 1 0 -1.458282 1.273335 1.074957 11 1 0 -1.975621 -1.071567 0.628511 12 1 0 -0.312670 -2.447696 0.113461 13 1 0 -1.750931 1.331046 -0.697606 14 1 0 -1.845982 -0.873185 -1.045056 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2706043 5.0376711 2.6698326 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.9727420771 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.478215860341E-01 A.U. after 14 cycles Convg = 0.9603D-08 -V/T = 1.0024 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 -0.007571527 0.027792364 0.004412815 2 6 0.022994050 0.034596911 -0.003978893 3 6 0.016310776 -0.095349097 -0.002426963 4 6 -0.019225940 0.059682434 -0.009646877 5 6 -0.015463880 0.046263464 -0.002725430 6 6 -0.022859819 -0.078870004 -0.006105002 7 1 0.004747651 0.005416634 -0.000815586 8 1 -0.005426168 0.010404091 0.000039467 9 1 -0.010599047 -0.004805623 0.000769670 10 1 -0.004359111 0.004427880 0.004096289 11 1 0.012618561 0.011970609 0.012241497 12 1 0.001999964 -0.007568230 0.001799978 13 1 0.011812047 -0.001346263 0.000070938 14 1 0.015022444 -0.012615169 0.002268097 ------------------------------------------------------------------- Cartesian Forces: Max 0.095349097 RMS 0.025154678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.058994206 RMS 0.013646062 Search for a local minimum. Step number 23 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 15 16 17 19 18 21 20 23 22 ITU= 0 0 0 0 0 1 -1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.98043. Iteration 1 RMS(Cart)= 0.06286135 RMS(Int)= 0.00390259 Iteration 2 RMS(Cart)= 0.00346860 RMS(Int)= 0.00003088 Iteration 3 RMS(Cart)= 0.00000541 RMS(Int)= 0.00003043 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73885 -0.00099 -0.00239 0.00000 -0.00240 2.73645 R2 2.58936 -0.02988 -0.05164 0.00000 -0.05165 2.53771 R3 2.08960 -0.00711 -0.01100 0.00000 -0.01100 2.07860 R4 2.62284 -0.04968 -0.08647 0.00000 -0.08647 2.53637 R5 2.10272 -0.01173 -0.02405 0.00000 -0.02405 2.07868 R6 2.67632 0.05899 0.12416 0.00000 0.12416 2.80048 R7 2.11551 -0.01081 -0.03504 0.00000 -0.03504 2.08047 R8 2.83355 0.01153 0.04092 0.00000 0.04088 2.87443 R9 2.12361 0.00425 0.00416 0.00000 0.00416 2.12776 R10 4.22902 0.00003 -0.14017 0.00000 -0.14011 4.08891 R11 2.13409 0.00261 -0.00954 0.00000 -0.00954 2.12455 R12 2.68529 0.05855 0.11597 0.00000 0.11597 2.80126 R13 2.12976 0.00793 -0.00568 0.00000 -0.00573 2.12403 R14 2.17904 -0.01190 -0.05053 0.00000 -0.05053 2.12851 R15 2.09747 -0.00238 -0.01737 0.00000 -0.01737 2.08010 A1 2.05355 0.01431 0.05212 0.00000 0.05213 2.10568 A2 2.09896 -0.00859 -0.04957 0.00000 -0.04956 2.04940 A3 2.12933 -0.00570 -0.00123 0.00000 -0.00122 2.12811 A4 2.07317 0.01318 0.03221 0.00000 0.03221 2.10538 A5 2.08164 -0.00617 -0.03182 0.00000 -0.03181 2.04983 A6 2.12837 -0.00701 -0.00040 0.00000 -0.00040 2.12798 A7 2.16782 0.00021 -0.01864 0.00000 -0.01863 2.14919 A8 2.10982 -0.00478 0.00967 0.00000 0.00967 2.11949 A9 2.00526 0.00457 0.00909 0.00000 0.00908 2.01434 A10 2.02852 -0.01160 -0.01142 0.00000 -0.01141 2.01711 A11 1.86203 0.00866 0.01776 0.00000 0.01781 1.87983 A12 1.97280 -0.00481 -0.07454 0.00000 -0.07456 1.89824 A13 1.96722 -0.00337 -0.06217 0.00000 -0.06219 1.90503 A14 1.77968 0.01404 0.11819 0.00000 0.11817 1.89785 A15 1.84724 -0.00281 0.01232 0.00000 0.01230 1.85954 A16 2.00513 -0.00449 0.01156 0.00000 0.01163 2.01675 A17 2.02724 -0.01295 -0.12741 0.00000 -0.12744 1.89980 A18 2.00881 -0.00507 -0.10454 0.00000 -0.10448 1.90434 A19 1.77949 0.01625 0.11599 0.00000 0.11596 1.89544 A20 1.93468 0.00140 -0.05401 0.00000 -0.05388 1.88080 A21 1.66991 0.00897 0.19059 0.00000 0.19066 1.86057 A22 2.19276 -0.01092 -0.04404 0.00000 -0.04402 2.14875 A23 2.11972 -0.00241 0.00063 0.00000 0.00064 2.12036 A24 1.96663 0.01345 0.04728 0.00000 0.04729 2.01392 D1 0.03205 0.00067 0.03706 0.00000 0.03702 0.06907 D2 -3.10878 -0.00079 0.03697 0.00000 0.03694 -3.07184 D3 -3.05484 0.00034 -0.01867 0.00000 -0.01870 -3.07354 D4 0.08752 -0.00112 -0.01876 0.00000 -0.01878 0.06874 D5 0.11779 -0.00167 -0.10442 0.00000 -0.10443 0.01337 D6 -3.12785 0.00066 -0.01991 0.00000 -0.01987 3.13546 D7 -3.07951 -0.00141 -0.04760 0.00000 -0.04765 -3.12716 D8 -0.04197 0.00091 0.03691 0.00000 0.03691 -0.00507 D9 0.02498 -0.00226 -0.00605 0.00000 -0.00608 0.01890 D10 3.13982 -0.00241 0.00039 0.00000 0.00038 3.14020 D11 -3.11740 -0.00076 -0.00597 0.00000 -0.00601 -3.12341 D12 -0.00256 -0.00091 0.00047 0.00000 0.00046 -0.00210 D13 -0.20713 0.00283 0.03433 0.00000 0.03434 -0.17278 D14 2.00344 -0.00301 -0.04151 0.00000 -0.04148 1.96197 D15 -2.25662 -0.00366 -0.05582 0.00000 -0.05581 -2.31242 D16 2.95977 0.00311 0.02821 0.00000 0.02820 2.98797 D17 -1.11284 -0.00273 -0.04763 0.00000 -0.04762 -1.16047 D18 0.91028 -0.00338 -0.06194 0.00000 -0.06195 0.84833 D19 0.32177 -0.00514 -0.08731 0.00000 -0.08730 0.23447 D20 2.39573 0.00312 -0.02386 0.00000 -0.02381 2.37192 D21 -1.95727 0.00243 0.06996 0.00000 0.06999 -1.88728 D22 -1.83522 -0.00463 -0.05159 0.00000 -0.05158 -1.88680 D23 0.23875 0.00363 0.01186 0.00000 0.01190 0.25065 D24 2.16893 0.00294 0.10568 0.00000 0.10570 2.27464 D25 2.47525 -0.00765 -0.10091 0.00000 -0.10093 2.37432 D26 -1.73397 0.00061 -0.03746 0.00000 -0.03744 -1.77141 D27 0.19622 -0.00008 0.05635 0.00000 0.05636 0.25257 D28 -0.29578 0.00255 0.12833 0.00000 0.12836 -0.16742 D29 2.94200 0.00109 0.05057 0.00000 0.05058 2.99258 D30 -2.50369 0.00965 0.19647 0.00000 0.19650 -2.30719 D31 0.73408 0.00819 0.11871 0.00000 0.11873 0.85281 D32 2.01867 -0.00766 -0.05178 0.00000 -0.05175 1.96692 D33 -1.02674 -0.00912 -0.12954 0.00000 -0.12953 -1.15627 Item Value Threshold Converged? Maximum Force 0.058994 0.000450 NO RMS Force 0.013646 0.000300 NO Maximum Displacement 0.196583 0.001800 NO RMS Displacement 0.062085 0.001200 NO Predicted change in Energy=-3.644335D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757708 -0.986951 0.019499 2 6 0 0.688579 -0.973647 -0.051053 3 6 0 1.359093 0.186875 -0.122236 4 6 0 0.691861 1.510067 -0.110506 5 6 0 -0.822747 1.482868 -0.248047 6 6 0 -1.457691 0.156002 -0.064539 7 1 0 -1.249929 -1.962909 0.142397 8 1 0 1.205469 -1.944604 -0.044414 9 1 0 2.458462 0.212560 -0.175078 10 1 0 0.966059 2.023330 0.853430 11 1 0 -1.267808 2.199155 0.495058 12 1 0 -2.557448 0.161393 -0.018276 13 1 0 1.118634 2.137596 -0.939987 14 1 0 -1.107073 1.861458 -1.270064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448067 0.000000 3 C 2.424624 1.342188 0.000000 4 C 2.890199 2.484428 1.481949 0.000000 5 C 2.485119 2.890913 2.540837 1.521084 0.000000 6 C 1.342900 2.425441 2.817544 2.540902 1.482364 7 H 1.099945 2.184920 3.390958 3.986988 3.494039 8 H 2.185234 1.099990 2.138425 3.493267 3.987818 9 H 3.438086 2.134234 1.100938 2.192846 3.519281 10 H 3.567718 3.142763 2.116357 1.125965 2.169143 11 H 3.261538 3.767275 3.366145 2.163759 1.123989 12 H 2.135224 3.438906 3.918003 3.519295 2.192778 13 H 3.768828 3.264197 2.128814 1.124262 2.162501 14 H 3.146183 3.570459 3.194325 2.168920 1.126362 6 7 8 9 10 6 C 0.000000 7 H 2.139105 0.000000 8 H 3.391957 2.462562 0.000000 9 H 3.918121 4.311104 2.498083 0.000000 10 H 3.194393 4.615872 4.075284 2.562027 0.000000 11 H 2.126894 4.177017 4.855808 4.275597 2.269253 12 H 1.100742 2.499616 4.312244 5.018621 4.079434 13 H 3.366092 4.857549 4.180185 2.466980 1.803519 14 H 2.117736 4.079367 4.619110 4.078100 2.972089 11 12 13 14 11 H 0.000000 12 H 2.465595 0.000000 13 H 2.785363 4.274167 0.000000 14 H 1.804309 2.561402 2.266931 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.273580 0.729673 0.031832 2 6 0 -1.280951 -0.717019 -0.030834 3 6 0 -0.130163 -1.407728 -0.022162 4 6 0 1.200850 -0.763211 0.073628 5 6 0 1.209255 0.750806 -0.072584 6 6 0 -0.115509 1.409462 0.020024 7 1 0 -2.246755 1.239260 0.087776 8 1 0 -2.259128 -1.217147 -0.085782 9 1 0 -0.120282 -2.507668 -0.067984 10 1 0 1.644655 -1.040490 1.070599 11 1 0 1.882730 1.187890 0.714017 12 1 0 -0.093946 2.509217 0.061329 13 1 0 1.874076 -1.205546 -0.710638 14 1 0 1.659232 1.022587 -1.068749 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1462596 5.0194245 2.6341396 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.6276995231 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.278381646316E-01 A.U. after 14 cycles Convg = 0.3793D-08 -V/T = 1.0014 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 -0.000739063 0.000663878 -0.000099215 2 6 0.000122506 -0.000026592 0.000023077 3 6 0.000259899 -0.000051668 -0.000303170 4 6 -0.000165108 0.000108880 0.000330594 5 6 -0.000067082 -0.000485413 -0.000566931 6 6 0.000605906 -0.000628444 0.000263900 7 1 -0.000086693 0.000084748 -0.000001694 8 1 0.000017336 0.000061669 -0.000040924 9 1 -0.000024878 0.000027511 0.000067714 10 1 0.000123633 -0.000010951 0.000025324 11 1 -0.000172742 0.000359327 -0.000003989 12 1 -0.000036282 -0.000068214 0.000009443 13 1 0.000305430 0.000092075 0.000028303 14 1 -0.000142862 -0.000126807 0.000267568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739063 RMS 0.000273208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000958232 RMS 0.000154916 Search for a local minimum. Step number 24 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 15 16 17 19 18 21 20 23 22 24 ITU= 0 0 0 0 0 0 1 -1 -1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00579 -0.00001 0.00002 0.00620 0.02061 Eigenvalues --- 0.02165 0.02209 0.02305 0.03771 0.03908 Eigenvalues --- 0.04605 0.04916 0.06227 0.09728 0.11370 Eigenvalues --- 0.13575 0.15518 0.15985 0.16303 0.16530 Eigenvalues --- 0.19504 0.21978 0.22436 0.26679 0.33524 Eigenvalues --- 0.33649 0.33752 0.33954 0.36182 0.36858 Eigenvalues --- 0.37279 0.41070 0.44072 0.49555 0.54595 Eigenvalues --- 0.75351 RFO step: Lambda=-5.81193071D-03 EMin=-5.79200190D-03 Mixed 1 eigenvectors in step. Raw Step.Grad= 2.04D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.56D-04. Quartic linear search produced a step of 0.00030. Iteration 1 RMS(Cart)= 0.08739154 RMS(Int)= 0.01094307 Iteration 2 RMS(Cart)= 0.01062693 RMS(Int)= 0.00223909 Iteration 3 RMS(Cart)= 0.00002536 RMS(Int)= 0.00223900 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00223900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73645 0.00029 0.00000 0.06602 0.06608 2.80253 R2 2.53771 -0.00096 0.00000 0.05375 0.05434 2.59206 R3 2.07860 -0.00004 0.00000 0.00020 0.00020 2.07880 R4 2.53637 0.00007 0.00000 -0.06502 -0.06536 2.47101 R5 2.07868 -0.00005 0.00000 -0.01075 -0.01075 2.06793 R6 2.80048 0.00006 0.00000 -0.05123 -0.05173 2.74875 R7 2.08047 -0.00003 0.00000 -0.02310 -0.02310 2.05737 R8 2.87443 0.00024 0.00000 0.26718 0.26600 3.14044 R9 2.12776 0.00005 0.00000 -0.01089 -0.01089 2.11688 R10 4.08891 0.00015 0.00000 0.26039 0.26135 4.35026 R11 2.12455 0.00015 0.00000 0.03670 0.03670 2.16125 R12 2.80126 -0.00007 0.00000 -0.03845 -0.03790 2.76336 R13 2.12403 0.00018 0.00000 -0.00406 -0.00477 2.11926 R14 2.12851 -0.00025 0.00000 -0.01112 -0.01112 2.11740 R15 2.08010 0.00004 0.00000 0.02624 0.02624 2.10634 A1 2.10568 0.00003 0.00000 0.04828 0.04811 2.15379 A2 2.04940 0.00010 0.00000 -0.00043 -0.00038 2.04902 A3 2.12811 -0.00014 0.00000 -0.04786 -0.04785 2.08026 A4 2.10538 0.00004 0.00000 0.03543 0.03398 2.13936 A5 2.04983 0.00003 0.00000 0.03479 0.03537 2.08520 A6 2.12798 -0.00007 0.00000 -0.07021 -0.06965 2.05832 A7 2.14919 -0.00012 0.00000 -0.01206 -0.01412 2.13506 A8 2.11949 0.00009 0.00000 -0.01207 -0.01143 2.10806 A9 2.01434 0.00003 0.00000 0.02484 0.02549 2.03984 A10 2.01711 -0.00016 0.00000 -0.01778 -0.01741 1.99969 A11 1.87983 0.00005 0.00000 -0.09608 -0.09483 1.78500 A12 1.89824 -0.00015 0.00000 -0.10418 -0.10276 1.79548 A13 1.90503 0.00011 0.00000 0.06546 0.06080 1.96583 A14 1.89785 0.00026 0.00000 0.11946 0.11638 2.01423 A15 1.85954 -0.00011 0.00000 0.03549 0.02226 1.88180 A16 2.01675 0.00005 0.00000 0.02177 0.02116 2.03791 A17 1.89980 -0.00013 0.00000 0.02176 0.02155 1.92135 A18 1.90434 0.00020 0.00000 0.10138 0.10003 2.00436 A19 1.89544 0.00008 0.00000 -0.08610 -0.08633 1.80911 A20 1.88080 -0.00012 0.00000 -0.03925 -0.04222 1.83858 A21 1.86057 -0.00009 0.00000 -0.02439 -0.02872 1.83185 A22 2.14875 0.00014 0.00000 -0.08543 -0.08553 2.06321 A23 2.12036 -0.00014 0.00000 0.05665 0.05583 2.17619 A24 2.01392 0.00000 0.00000 0.02974 0.02909 2.04301 D1 0.06907 0.00004 0.00000 0.09448 0.09627 0.16534 D2 -3.07184 0.00001 0.00000 0.06825 0.06877 -3.00307 D3 -3.07354 0.00004 0.00000 0.07851 0.08035 -2.99319 D4 0.06874 0.00002 0.00000 0.05229 0.05285 0.12158 D5 0.01337 0.00006 0.00000 -0.02045 -0.01894 -0.00558 D6 3.13546 0.00000 0.00000 0.04199 0.04384 -3.10389 D7 -3.12716 0.00005 0.00000 -0.00378 -0.00278 -3.12994 D8 -0.00507 0.00000 0.00000 0.05865 0.06000 0.05494 D9 0.01890 -0.00003 0.00000 -0.08791 -0.08660 -0.06771 D10 3.14020 -0.00007 0.00000 -0.04323 -0.04277 3.09744 D11 -3.12341 0.00000 0.00000 -0.06044 -0.05947 3.10031 D12 -0.00210 -0.00004 0.00000 -0.01576 -0.01563 -0.01773 D13 -0.17278 -0.00002 0.00000 0.02891 0.02881 -0.14398 D14 1.96197 0.00005 0.00000 0.02815 0.02646 1.98843 D15 -2.31242 -0.00013 0.00000 -0.03391 -0.03149 -2.34391 D16 2.98797 0.00002 0.00000 -0.01293 -0.01304 2.97493 D17 -1.16047 0.00009 0.00000 -0.01369 -0.01538 -1.17585 D18 0.84833 -0.00009 0.00000 -0.07574 -0.07333 0.77500 D19 0.23447 0.00011 0.00000 0.04552 0.04652 0.28100 D20 2.37192 0.00016 0.00000 -0.03527 -0.03545 2.33647 D21 -1.88728 0.00008 0.00000 0.00327 0.00305 -1.88423 D22 -1.88680 0.00008 0.00000 0.13331 0.13704 -1.74976 D23 0.25065 0.00012 0.00000 0.05252 0.05506 0.30572 D24 2.27464 0.00005 0.00000 0.09106 0.09356 2.36820 D25 2.37432 0.00001 0.00000 -0.01038 -0.01225 2.36207 D26 -1.77141 0.00005 0.00000 -0.09117 -0.09422 -1.86563 D27 0.25257 -0.00002 0.00000 -0.05263 -0.05572 0.19685 D28 -0.16742 -0.00015 0.00000 -0.03812 -0.03700 -0.20442 D29 2.99258 -0.00009 0.00000 -0.09743 -0.09536 2.89721 D30 -2.30719 -0.00008 0.00000 -0.01468 -0.01293 -2.32011 D31 0.85281 -0.00002 0.00000 -0.07399 -0.07129 0.78152 D32 1.96692 0.00005 0.00000 0.07845 0.07623 2.04315 D33 -1.15627 0.00011 0.00000 0.01914 0.01786 -1.13840 Item Value Threshold Converged? Maximum Force 0.000958 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.399682 0.001800 NO RMS Displacement 0.095337 0.001200 NO Predicted change in Energy=-1.187304D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763046 -0.941466 0.028319 2 6 0 0.715866 -0.912173 -0.078257 3 6 0 1.398235 0.203057 -0.099738 4 6 0 0.755875 1.508104 -0.103723 5 6 0 -0.894270 1.465590 -0.295941 6 6 0 -1.549923 0.177234 -0.075488 7 1 0 -1.240151 -1.920501 0.183157 8 1 0 1.271674 -1.854032 -0.116641 9 1 0 2.486210 0.189935 -0.137603 10 1 0 1.063680 1.928044 0.888126 11 1 0 -1.386408 2.144027 0.449183 12 1 0 -2.659013 0.185139 0.035186 13 1 0 1.330137 2.072291 -0.916084 14 1 0 -1.261114 1.817944 -1.294313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483036 0.000000 3 C 2.448972 1.307603 0.000000 4 C 2.885299 2.420741 1.454575 0.000000 5 C 2.432341 2.879875 2.624512 1.661847 0.000000 6 C 1.371657 2.514083 2.948370 2.662464 1.462307 7 H 1.100052 2.216093 3.398619 3.977657 3.437263 8 H 2.234698 1.094301 2.061048 3.401496 3.967789 9 H 3.444599 2.086212 1.088713 2.175495 3.616630 10 H 3.508601 3.020215 2.015783 1.120204 2.334405 11 H 3.175842 3.746746 3.438446 2.302060 1.121466 12 H 2.205443 3.550602 4.059530 3.664832 2.205339 13 H 3.788937 3.160111 2.040856 1.143684 2.387603 14 H 3.100286 3.583404 3.332718 2.362573 1.120479 6 7 8 9 10 6 C 0.000000 7 H 2.136199 0.000000 8 H 3.476945 2.530527 0.000000 9 H 4.036631 4.294484 2.377674 0.000000 10 H 3.290108 4.540476 3.918790 2.469157 0.000000 11 H 2.042129 4.075849 4.834256 4.377209 2.498450 12 H 1.114627 2.543380 4.430753 5.148126 4.198056 13 H 3.548603 4.874125 4.007310 2.342179 1.829475 14 H 2.064189 4.019867 4.613603 4.246272 3.190584 11 12 13 14 11 H 0.000000 12 H 2.372375 0.000000 13 H 3.041170 4.514374 0.000000 14 H 1.778147 2.527398 2.631032 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655226 1.284441 0.046591 2 6 0 -0.820594 1.186299 -0.061676 3 6 0 -1.456315 0.045021 -0.005384 4 6 0 -0.760734 -1.229220 0.085536 5 6 0 0.887327 -1.132070 -0.104702 6 6 0 1.488092 0.194802 0.025041 7 1 0 1.090712 2.290964 0.132472 8 1 0 -1.414497 2.099163 -0.168701 9 1 0 -2.543674 0.010263 -0.047071 10 1 0 -1.056622 -1.589893 1.103978 11 1 0 1.402741 -1.734735 0.688285 12 1 0 2.595918 0.240820 0.139036 13 1 0 -1.306637 -1.873147 -0.686061 14 1 0 1.274050 -1.539080 -1.074374 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2851194 4.6641975 2.5711717 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 130.8588438723 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.573509961842E-01 A.U. after 14 cycles Convg = 0.3977D-08 -V/T = 1.0029 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 -0.005147100 0.017455976 -0.006465809 2 6 -0.053950423 -0.041356827 0.005481583 3 6 0.009298611 0.016806103 -0.007095029 4 6 -0.047535452 0.015268192 -0.013858167 5 6 0.047679280 0.021522386 0.009509772 6 6 0.038055566 -0.045179258 0.008106846 7 1 0.003717851 -0.000815229 0.000443964 8 1 -0.005856685 -0.010193730 0.001020729 9 1 0.011218722 0.002258808 -0.000021533 10 1 -0.013665007 0.011764248 -0.000038506 11 1 0.011567661 0.008656776 0.002514433 12 1 0.012578448 -0.003861035 -0.002892198 13 1 -0.023452724 0.003634684 0.006852634 14 1 0.015491252 0.004038907 -0.003558719 ------------------------------------------------------------------- Cartesian Forces: Max 0.053950423 RMS 0.019758033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.059087737 RMS 0.015189338 Search for a local minimum. Step number 25 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 15 16 17 19 18 21 20 23 22 25 24 ITU= 0 0 0 0 0 0 0 1 -1 -1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.99702. Iteration 1 RMS(Cart)= 0.08681390 RMS(Int)= 0.01137911 Iteration 2 RMS(Cart)= 0.01260507 RMS(Int)= 0.00002181 Iteration 3 RMS(Cart)= 0.00002688 RMS(Int)= 0.00000661 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80253 -0.04060 -0.06588 0.00000 -0.06588 2.73665 R2 2.59206 -0.03802 -0.05418 0.00000 -0.05418 2.53787 R3 2.07880 -0.00082 -0.00020 0.00000 -0.00020 2.07860 R4 2.47101 0.05375 0.06516 0.00000 0.06516 2.53617 R5 2.06793 0.00576 0.01072 0.00000 0.01072 2.07865 R6 2.74875 0.02951 0.05157 0.00000 0.05158 2.80033 R7 2.05737 0.01118 0.02303 0.00000 0.02303 2.08040 R8 3.14044 -0.05909 -0.26521 0.00000 -0.26521 2.87523 R9 2.11688 0.00062 0.01085 0.00000 0.01085 2.12773 R10 4.35026 -0.02739 -0.26057 0.00000 -0.26057 4.08969 R11 2.16125 -0.01485 -0.03659 0.00000 -0.03659 2.12466 R12 2.76336 0.02481 0.03779 0.00000 0.03779 2.80115 R13 2.11926 0.02196 0.00475 0.00000 0.00476 2.12402 R14 2.11740 -0.00063 0.01108 0.00000 0.01108 2.12848 R15 2.10634 -0.01283 -0.02616 0.00000 -0.02616 2.08018 A1 2.15379 -0.00754 -0.04797 0.00000 -0.04797 2.10582 A2 2.04902 -0.00015 0.00038 0.00000 0.00038 2.04940 A3 2.08026 0.00766 0.04771 0.00000 0.04771 2.12796 A4 2.13936 -0.00953 -0.03388 0.00000 -0.03388 2.10548 A5 2.08520 -0.00585 -0.03527 0.00000 -0.03527 2.04994 A6 2.05832 0.01542 0.06945 0.00000 0.06944 2.12777 A7 2.13506 0.00184 0.01408 0.00000 0.01409 2.14915 A8 2.10806 0.00156 0.01140 0.00000 0.01140 2.11945 A9 2.03984 -0.00336 -0.02542 0.00000 -0.02542 2.01442 A10 1.99969 -0.00683 0.01736 0.00000 0.01736 2.01706 A11 1.78500 0.01209 0.09455 0.00000 0.09455 1.87955 A12 1.79548 0.01753 0.10245 0.00000 0.10245 1.89793 A13 1.96583 -0.00846 -0.06062 0.00000 -0.06061 1.90523 A14 2.01423 -0.01376 -0.11603 0.00000 -0.11603 1.89820 A15 1.88180 0.00455 -0.02219 0.00000 -0.02215 1.85965 A16 2.03791 -0.00702 -0.02110 0.00000 -0.02110 2.01682 A17 1.92135 0.00627 -0.02148 0.00000 -0.02148 1.89987 A18 2.00436 -0.01215 -0.09973 0.00000 -0.09972 1.90464 A19 1.80911 0.00392 0.08607 0.00000 0.08607 1.89519 A20 1.83858 0.01101 0.04210 0.00000 0.04211 1.88068 A21 1.83185 0.00006 0.02863 0.00000 0.02864 1.86050 A22 2.06321 0.02958 0.08528 0.00000 0.08528 2.14849 A23 2.17619 -0.01819 -0.05566 0.00000 -0.05566 2.12053 A24 2.04301 -0.01130 -0.02900 0.00000 -0.02900 2.01401 D1 0.16534 -0.00179 -0.09598 0.00000 -0.09599 0.06935 D2 -3.00307 0.00023 -0.06857 0.00000 -0.06857 -3.07164 D3 -2.99319 -0.00393 -0.08011 0.00000 -0.08011 -3.07331 D4 0.12158 -0.00191 -0.05269 0.00000 -0.05269 0.06889 D5 -0.00558 -0.00429 0.01889 0.00000 0.01888 0.01331 D6 -3.10389 -0.00692 -0.04370 0.00000 -0.04371 3.13559 D7 -3.12994 -0.00204 0.00277 0.00000 0.00277 -3.12717 D8 0.05494 -0.00467 -0.05982 0.00000 -0.05983 -0.00489 D9 -0.06771 0.00243 0.08635 0.00000 0.08634 0.01864 D10 3.09744 0.00065 0.04264 0.00000 0.04264 3.14008 D11 3.10031 0.00075 0.05929 0.00000 0.05929 -3.12359 D12 -0.01773 -0.00104 0.01558 0.00000 0.01558 -0.00215 D13 -0.14398 -0.00261 -0.02872 0.00000 -0.02872 -0.17270 D14 1.98843 -0.00852 -0.02639 0.00000 -0.02638 1.96205 D15 -2.34391 0.00611 0.03139 0.00000 0.03139 -2.31252 D16 2.97493 -0.00082 0.01300 0.00000 0.01300 2.98793 D17 -1.17585 -0.00674 0.01533 0.00000 0.01534 -1.16051 D18 0.77500 0.00789 0.07311 0.00000 0.07311 0.84811 D19 0.28100 -0.00485 -0.04638 0.00000 -0.04639 0.23461 D20 2.33647 0.00030 0.03534 0.00000 0.03534 2.37182 D21 -1.88423 -0.00316 -0.00304 0.00000 -0.00304 -1.88727 D22 -1.74976 -0.00977 -0.13663 0.00000 -0.13664 -1.88640 D23 0.30572 -0.00462 -0.05490 0.00000 -0.05491 0.25081 D24 2.36820 -0.00808 -0.09328 0.00000 -0.09329 2.27491 D25 2.36207 0.00266 0.01221 0.00000 0.01222 2.37429 D26 -1.86563 0.00780 0.09394 0.00000 0.09395 -1.77168 D27 0.19685 0.00435 0.05556 0.00000 0.05557 0.25242 D28 -0.20442 0.00148 0.03689 0.00000 0.03689 -0.16753 D29 2.89721 0.00363 0.09508 0.00000 0.09507 2.99229 D30 -2.32011 -0.00520 0.01289 0.00000 0.01288 -2.30723 D31 0.78152 -0.00305 0.07108 0.00000 0.07107 0.85259 D32 2.04315 -0.01070 -0.07600 0.00000 -0.07599 1.96716 D33 -1.13840 -0.00855 -0.01781 0.00000 -0.01781 -1.15621 Item Value Threshold Converged? Maximum Force 0.059088 0.000450 NO RMS Force 0.015189 0.000300 NO Maximum Displacement 0.398002 0.001800 NO RMS Displacement 0.095051 0.001200 NO Predicted change in Energy=-2.059983D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757852 -0.986764 0.019496 2 6 0 0.688544 -0.973524 -0.050968 3 6 0 1.359193 0.186814 -0.121960 4 6 0 0.692135 1.510005 -0.110434 5 6 0 -0.822865 1.482872 -0.248342 6 6 0 -1.457996 0.156175 -0.064751 7 1 0 -1.250118 -1.962690 0.142465 8 1 0 1.205481 -1.944437 -0.044351 9 1 0 2.458540 0.212297 -0.174601 10 1 0 0.966348 2.023020 0.853610 11 1 0 -1.268119 2.199117 0.494678 12 1 0 -2.557791 0.161652 -0.018445 13 1 0 1.119523 2.137291 -0.939860 14 1 0 -1.107271 1.861365 -1.270353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448172 0.000000 3 C 2.424701 1.342086 0.000000 4 C 2.890190 2.484243 1.481868 0.000000 5 C 2.484968 2.890881 2.541086 1.521505 0.000000 6 C 1.342985 2.425704 2.817936 2.541260 1.482303 7 H 1.099945 2.185012 3.390987 3.986968 3.493877 8 H 2.185381 1.099973 2.138196 3.493001 3.987762 9 H 3.438109 2.134090 1.100901 2.192795 3.519576 10 H 3.567550 3.142405 2.116061 1.125948 2.169641 11 H 3.261289 3.767215 3.366359 2.164170 1.123983 12 H 2.135435 3.439241 3.918433 3.519735 2.192817 13 H 3.768901 3.263899 2.128559 1.124320 2.163176 14 H 3.146052 3.570497 3.194742 2.169500 1.126344 6 7 8 9 10 6 C 0.000000 7 H 2.139098 0.000000 8 H 3.392211 2.462763 0.000000 9 H 3.918478 4.311061 2.497724 0.000000 10 H 3.194674 4.615662 4.074829 2.561751 0.000000 11 H 2.126647 4.176723 4.855748 4.275906 2.269953 12 H 1.100784 2.499746 4.312598 5.019016 4.079795 13 H 3.366636 4.857620 4.179692 2.466615 1.803623 14 H 2.117583 4.079199 4.619094 4.078615 2.972751 11 12 13 14 11 H 0.000000 12 H 2.465322 0.000000 13 H 2.786136 4.274902 0.000000 14 H 1.804241 2.561310 2.268032 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.273104 0.730360 0.031877 2 6 0 -1.281198 -0.716426 -0.030927 3 6 0 -0.130922 -1.407788 -0.022108 4 6 0 1.200385 -0.764063 0.073663 5 6 0 1.209583 0.750360 -0.072679 6 6 0 -0.114722 1.409786 0.020037 7 1 0 -2.246025 1.240424 0.087910 8 1 0 -2.259553 -1.216151 -0.086033 9 1 0 -0.121750 -2.507698 -0.067912 10 1 0 1.643746 -1.041706 1.070711 11 1 0 1.883172 1.187212 0.713943 12 1 0 -0.092581 2.509563 0.061561 13 1 0 1.873204 -1.207192 -0.710586 14 1 0 1.659651 1.022173 -1.068775 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1447207 5.0201501 2.6339503 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.6250950684 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.278378639831E-01 A.U. after 14 cycles Convg = 0.3082D-08 -V/T = 1.0014 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 -0.000743338 0.000726192 -0.000118842 2 6 -0.000039978 -0.000133880 0.000042406 3 6 0.000272451 -0.000004979 -0.000326950 4 6 -0.000411616 0.000149018 0.000276598 5 6 0.000180454 -0.000416464 -0.000531529 6 6 0.000727646 -0.000767893 0.000285149 7 1 -0.000075300 0.000082187 -0.000000272 8 1 -0.000001306 0.000033416 -0.000036705 9 1 0.000006902 0.000035263 0.000066637 10 1 0.000075571 0.000020557 0.000018083 11 1 -0.000132543 0.000380055 0.000000350 12 1 0.000003524 -0.000079722 0.000002156 13 1 0.000224863 0.000092662 0.000059554 14 1 -0.000087329 -0.000116413 0.000263365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767893 RMS 0.000292864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001079429 RMS 0.000159700 Search for a local minimum. Step number 26 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 15 16 17 19 18 21 20 23 22 25 24 26 ITU= 0 0 0 0 0 0 0 0 1 -1 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00244 -0.00025 0.00002 0.01744 0.02055 Eigenvalues --- 0.02143 0.02200 0.03319 0.03683 0.03908 Eigenvalues --- 0.04621 0.06138 0.08257 0.09584 0.11198 Eigenvalues --- 0.14584 0.15954 0.16114 0.16241 0.17032 Eigenvalues --- 0.21302 0.21995 0.23317 0.28600 0.31244 Eigenvalues --- 0.33707 0.33846 0.33997 0.36004 0.36657 Eigenvalues --- 0.37540 0.41107 0.45880 0.47521 0.61328 Eigenvalues --- 0.75979 RFO step: Lambda=-2.44970268D-03 EMin=-2.43931061D-03 Mixed 2 eigenvectors in step. Raw Step.Grad= 1.79D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.20D-05. Quartic linear search produced a step of -0.00551. Iteration 1 RMS(Cart)= 0.04793663 RMS(Int)= 0.00291208 Iteration 2 RMS(Cart)= 0.00270875 RMS(Int)= 0.00149172 Iteration 3 RMS(Cart)= 0.00000345 RMS(Int)= 0.00149172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00149172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73665 0.00015 0.00000 0.01790 0.01802 2.75467 R2 2.53787 -0.00108 0.00000 -0.02712 -0.02666 2.51121 R3 2.07860 -0.00004 0.00000 0.00160 0.00160 2.08019 R4 2.53617 0.00021 0.00000 -0.01760 -0.01795 2.51822 R5 2.07865 -0.00003 0.00000 -0.00499 -0.00499 2.07366 R6 2.80033 0.00014 0.00000 0.03884 0.03833 2.83866 R7 2.08040 0.00000 0.00000 -0.01201 -0.01200 2.06840 R8 2.87523 -0.00003 0.00000 0.00334 0.00364 2.87887 R9 2.12773 0.00004 0.00000 0.01199 0.01199 2.13973 R10 4.08969 0.00004 0.00000 -0.00035 -0.00071 4.08898 R11 2.12466 0.00009 0.00000 -0.01209 -0.01209 2.11257 R12 2.80115 0.00000 0.00000 0.04538 0.04567 2.84682 R13 2.12402 0.00027 0.00000 -0.04272 -0.04245 2.08156 R14 2.12848 -0.00026 0.00000 0.00749 0.00749 2.13598 R15 2.08018 0.00000 0.00000 -0.00611 -0.00611 2.07407 A1 2.10582 0.00000 0.00000 0.00849 0.00976 2.11558 A2 2.04940 0.00011 0.00000 -0.00260 -0.00336 2.04604 A3 2.12796 -0.00011 0.00000 -0.00590 -0.00662 2.12134 A4 2.10548 0.00000 0.00000 0.01623 0.01641 2.12190 A5 2.04994 0.00002 0.00000 -0.01099 -0.01153 2.03840 A6 2.12777 -0.00002 0.00000 -0.00521 -0.00569 2.12208 A7 2.14915 -0.00012 0.00000 -0.01291 -0.01417 2.13498 A8 2.11945 0.00010 0.00000 0.00949 0.00836 2.12781 A9 2.01442 0.00003 0.00000 0.00194 0.00094 2.01536 A10 2.01706 -0.00017 0.00000 -0.01066 -0.01122 2.00584 A11 1.87955 0.00008 0.00000 -0.00010 -0.00002 1.87953 A12 1.89793 -0.00010 0.00000 0.08979 0.08991 1.98784 A13 1.90523 0.00008 0.00000 0.04696 0.04706 1.95229 A14 1.89820 0.00020 0.00000 -0.01234 -0.01337 1.88483 A15 1.85965 -0.00010 0.00000 -0.12467 -0.12374 1.73591 A16 2.01682 0.00003 0.00000 0.00451 0.00480 2.02161 A17 1.89987 -0.00009 0.00000 0.02026 0.01998 1.91984 A18 1.90464 0.00015 0.00000 0.05299 0.05290 1.95754 A19 1.89519 0.00008 0.00000 0.01165 0.01097 1.90615 A20 1.88068 -0.00009 0.00000 -0.00896 -0.01006 1.87063 A21 1.86050 -0.00009 0.00000 -0.08985 -0.08977 1.77073 A22 2.14849 0.00023 0.00000 -0.01949 -0.02453 2.12396 A23 2.12053 -0.00020 0.00000 0.00996 0.00225 2.12278 A24 2.01401 -0.00003 0.00000 0.00611 -0.00120 2.01282 D1 0.06935 0.00003 0.00000 -0.04096 -0.04174 0.02761 D2 -3.07164 0.00001 0.00000 -0.08440 -0.08499 3.12656 D3 -3.07331 0.00003 0.00000 -0.06248 -0.06325 -3.13655 D4 0.06889 0.00001 0.00000 -0.10592 -0.10649 -0.03760 D5 0.01331 0.00005 0.00000 0.09534 0.09455 0.10785 D6 3.13559 -0.00002 0.00000 -0.12850 -0.12885 3.00674 D7 -3.12717 0.00005 0.00000 0.11785 0.11698 -3.01019 D8 -0.00489 -0.00002 0.00000 -0.10599 -0.10642 -0.11131 D9 0.01864 -0.00002 0.00000 0.01001 0.00953 0.02816 D10 3.14008 -0.00007 0.00000 -0.08244 -0.08290 3.05718 D11 -3.12359 0.00000 0.00000 0.05541 0.05484 -3.06875 D12 -0.00215 -0.00004 0.00000 -0.03703 -0.03758 -0.03973 D13 -0.17270 -0.00003 0.00000 -0.03015 -0.02971 -0.20241 D14 1.96205 0.00002 0.00000 0.02359 0.02401 1.98606 D15 -2.31252 -0.00011 0.00000 -0.07684 -0.07751 -2.39003 D16 2.98793 0.00001 0.00000 0.05708 0.05707 3.04501 D17 -1.16051 0.00006 0.00000 0.11083 0.11079 -1.04971 D18 0.84811 -0.00006 0.00000 0.01040 0.00927 0.85738 D19 0.23461 0.00010 0.00000 0.07655 0.07691 0.31152 D20 2.37182 0.00015 0.00000 0.11096 0.11127 2.48308 D21 -1.88727 0.00007 0.00000 0.04410 0.04389 -1.84337 D22 -1.88640 0.00005 0.00000 0.04779 0.04783 -1.83857 D23 0.25081 0.00010 0.00000 0.08220 0.08218 0.33299 D24 2.27491 0.00002 0.00000 0.01535 0.01481 2.28972 D25 2.37429 0.00002 0.00000 0.17745 0.17750 2.55179 D26 -1.77168 0.00007 0.00000 0.21186 0.21185 -1.55983 D27 0.25242 -0.00001 0.00000 0.14500 0.14448 0.39690 D28 -0.16753 -0.00013 0.00000 -0.11342 -0.11311 -0.28065 D29 2.99229 -0.00007 0.00000 0.09779 0.09704 3.08933 D30 -2.30723 -0.00010 0.00000 -0.15234 -0.15204 -2.45927 D31 0.85259 -0.00004 0.00000 0.05888 0.05812 0.91070 D32 1.96716 0.00002 0.00000 -0.04829 -0.04810 1.91905 D33 -1.15621 0.00008 0.00000 0.16292 0.16205 -0.99416 Item Value Threshold Converged? Maximum Force 0.001079 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.185109 0.001800 NO RMS Displacement 0.048236 0.001200 NO Predicted change in Energy=-5.178019D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766108 -0.985530 0.034549 2 6 0 0.687877 -0.974958 -0.069037 3 6 0 1.373087 0.164791 -0.154161 4 6 0 0.704090 1.509143 -0.113819 5 6 0 -0.813075 1.475575 -0.247704 6 6 0 -1.466023 0.143945 0.016643 7 1 0 -1.258848 -1.967291 0.105900 8 1 0 1.193487 -1.948157 -0.031919 9 1 0 2.467477 0.183411 -0.153898 10 1 0 1.031944 2.028178 0.837602 11 1 0 -1.265921 2.237555 0.406250 12 1 0 -2.562502 0.140849 -0.031719 13 1 0 1.101102 2.235246 -0.865424 14 1 0 -1.158834 1.820435 -1.267078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457708 0.000000 3 C 2.436186 1.332586 0.000000 4 C 2.899463 2.484557 1.502154 0.000000 5 C 2.477682 2.879217 2.550728 1.523431 0.000000 6 C 1.328878 2.428697 2.844320 2.567134 1.506472 7 H 1.100791 2.192046 3.397130 3.998374 3.489567 8 H 2.184280 1.097332 2.124088 3.492727 3.974267 9 H 3.443546 2.125088 1.094549 2.206514 3.527111 10 H 3.600044 3.155820 2.138266 1.132294 2.210736 11 H 3.282720 3.789916 3.402172 2.163793 1.101517 12 H 2.121356 3.436768 3.937566 3.542539 2.211026 13 H 3.830120 3.333226 2.206050 1.117924 2.150058 14 H 3.117997 3.558070 3.223409 2.213006 1.130310 6 7 8 9 10 6 C 0.000000 7 H 2.123254 0.000000 8 H 3.384117 2.456279 0.000000 9 H 3.937394 4.310280 2.486266 0.000000 10 H 3.234833 4.663356 4.073500 2.539093 0.000000 11 H 2.138934 4.215566 4.874512 4.297853 2.347357 12 H 1.097549 2.482481 4.297836 5.031643 4.151839 13 H 3.426618 4.916722 4.266630 2.565790 1.716962 14 H 2.133758 4.030129 4.611000 4.131483 3.045052 11 12 13 14 11 H 0.000000 12 H 2.503820 0.000000 13 H 2.686998 4.301575 0.000000 14 H 1.727855 2.513444 2.332532 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.374966 -0.515134 -0.033638 2 6 0 -1.136380 0.920783 0.044663 3 6 0 0.097443 1.424235 0.042944 4 6 0 1.318546 0.557334 -0.074770 5 6 0 1.063763 -0.935966 0.086423 6 6 0 -0.366497 -1.379362 -0.078549 7 1 0 -2.422801 -0.852445 -0.031820 8 1 0 -2.021610 1.568979 0.063353 9 1 0 0.282237 2.502889 0.023128 10 1 0 1.815753 0.795814 -1.063710 11 1 0 1.701933 -1.504205 -0.608689 12 1 0 -0.533043 -2.462141 -0.011734 13 1 0 2.145811 0.843536 0.620554 14 1 0 1.420272 -1.323769 1.086478 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0970917 5.0025373 2.6130105 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.4048711672 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.337761642892E-01 A.U. after 15 cycles Convg = 0.6890D-08 -V/T = 1.0017 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 0.014747613 -0.014939340 -0.000266506 2 6 -0.012509219 -0.009362070 0.004813255 3 6 -0.006274463 0.027912976 0.002513998 4 6 0.000894646 -0.005415608 0.003198612 5 6 -0.005022723 -0.015649641 0.000675222 6 6 0.003952391 0.027769974 -0.020073865 7 1 0.001190630 -0.000577880 0.001924748 8 1 0.000691557 -0.002488638 -0.001465762 9 1 0.003598871 0.000746711 -0.003441976 10 1 -0.006607977 -0.006949553 0.003506953 11 1 -0.003176577 0.008450873 0.014529824 12 1 -0.002020894 0.002008477 0.006836278 13 1 0.003472272 -0.005981212 -0.010414045 14 1 0.007063871 -0.005525070 -0.002336734 ------------------------------------------------------------------- Cartesian Forces: Max 0.027912976 RMS 0.009470648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018305733 RMS 0.005258517 Search for a local minimum. Step number 27 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 15 16 17 19 18 21 20 23 22 25 24 27 26 ITU= 0 0 0 0 0 0 0 0 0 1 -1 -1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.98684. Iteration 1 RMS(Cart)= 0.04718368 RMS(Int)= 0.00271201 Iteration 2 RMS(Cart)= 0.00296170 RMS(Int)= 0.00002075 Iteration 3 RMS(Cart)= 0.00000630 RMS(Int)= 0.00001933 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75467 -0.00859 -0.01778 0.00000 -0.01779 2.73688 R2 2.51121 0.01773 0.02631 0.00000 0.02630 2.53752 R3 2.08019 0.00011 -0.00158 0.00000 -0.00158 2.07862 R4 2.51822 0.01139 0.01771 0.00000 0.01772 2.53594 R5 2.07366 0.00248 0.00492 0.00000 0.00492 2.07858 R6 2.83866 -0.01831 -0.03783 0.00000 -0.03782 2.80084 R7 2.06840 0.00361 0.01185 0.00000 0.01185 2.08024 R8 2.87887 -0.00897 -0.00359 0.00000 -0.00359 2.87527 R9 2.13973 -0.00215 -0.01183 0.00000 -0.01183 2.12789 R10 4.08898 0.00042 0.00070 0.00000 0.00071 4.08968 R11 2.11257 0.00435 0.01193 0.00000 0.01193 2.12450 R12 2.84682 -0.01775 -0.04507 0.00000 -0.04508 2.80174 R13 2.08156 0.01546 0.04190 0.00000 0.04189 2.12346 R14 2.13598 -0.00174 -0.00740 0.00000 -0.00740 2.12858 R15 2.07407 0.00171 0.00603 0.00000 0.00603 2.08010 A1 2.11558 -0.00347 -0.00963 0.00000 -0.00964 2.10593 A2 2.04604 0.00046 0.00332 0.00000 0.00333 2.04937 A3 2.12134 0.00303 0.00653 0.00000 0.00654 2.12789 A4 2.12190 -0.00409 -0.01620 0.00000 -0.01620 2.10570 A5 2.03840 0.00166 0.01138 0.00000 0.01139 2.04979 A6 2.12208 0.00246 0.00562 0.00000 0.00562 2.12770 A7 2.13498 0.00085 0.01399 0.00000 0.01400 2.14898 A8 2.12781 0.00030 -0.00825 0.00000 -0.00823 2.11958 A9 2.01536 -0.00107 -0.00093 0.00000 -0.00091 2.01444 A10 2.00584 0.00548 0.01107 0.00000 0.01108 2.01691 A11 1.87953 -0.00128 0.00002 0.00000 0.00002 1.87955 A12 1.98784 -0.00700 -0.08873 0.00000 -0.08873 1.89911 A13 1.95229 -0.00499 -0.04644 0.00000 -0.04644 1.90584 A14 1.88483 0.00098 0.01320 0.00000 0.01321 1.89804 A15 1.73591 0.00656 0.12211 0.00000 0.12210 1.85801 A16 2.02161 0.00071 -0.00473 0.00000 -0.00474 2.01687 A17 1.91984 -0.00240 -0.01971 0.00000 -0.01971 1.90013 A18 1.95754 -0.00404 -0.05221 0.00000 -0.05220 1.90534 A19 1.90615 0.00123 -0.01082 0.00000 -0.01081 1.89534 A20 1.87063 0.00006 0.00992 0.00000 0.00994 1.88057 A21 1.77073 0.00511 0.08859 0.00000 0.08858 1.85931 A22 2.12396 0.00103 0.02421 0.00000 0.02428 2.14824 A23 2.12278 0.00101 -0.00222 0.00000 -0.00212 2.12066 A24 2.01282 -0.00122 0.00118 0.00000 0.00128 2.01409 D1 0.02761 0.00007 0.04119 0.00000 0.04121 0.06881 D2 3.12656 0.00076 0.08387 0.00000 0.08388 -3.07275 D3 -3.13655 0.00116 0.06241 0.00000 0.06243 -3.07413 D4 -0.03760 0.00185 0.10509 0.00000 0.10510 0.06750 D5 0.10785 -0.00121 -0.09330 0.00000 -0.09330 0.01456 D6 3.00674 0.00282 0.12716 0.00000 0.12716 3.13390 D7 -3.01019 -0.00230 -0.11544 0.00000 -0.11543 -3.12562 D8 -0.11131 0.00173 0.10502 0.00000 0.10503 -0.00628 D9 0.02816 0.00012 -0.00940 0.00000 -0.00939 0.01877 D10 3.05718 0.00102 0.08180 0.00000 0.08181 3.13899 D11 -3.06875 -0.00057 -0.05412 0.00000 -0.05411 -3.12286 D12 -0.03973 0.00033 0.03708 0.00000 0.03709 -0.00264 D13 -0.20241 0.00046 0.02932 0.00000 0.02931 -0.17309 D14 1.98606 -0.00318 -0.02370 0.00000 -0.02370 1.96236 D15 -2.39003 0.00049 0.07649 0.00000 0.07650 -2.31354 D16 3.04501 -0.00046 -0.05632 0.00000 -0.05632 2.98868 D17 -1.04971 -0.00411 -0.10934 0.00000 -0.10934 -1.15905 D18 0.85738 -0.00043 -0.00915 0.00000 -0.00914 0.84824 D19 0.31152 -0.00087 -0.07590 0.00000 -0.07591 0.23562 D20 2.48308 -0.00065 -0.10980 0.00000 -0.10981 2.37328 D21 -1.84337 0.00190 -0.04332 0.00000 -0.04331 -1.88669 D22 -1.83857 0.00065 -0.04720 0.00000 -0.04720 -1.88577 D23 0.33299 0.00087 -0.08110 0.00000 -0.08110 0.25189 D24 2.28972 0.00342 -0.01462 0.00000 -0.01461 2.27511 D25 2.55179 -0.00521 -0.17516 0.00000 -0.17517 2.37663 D26 -1.55983 -0.00500 -0.20906 0.00000 -0.20906 -1.76890 D27 0.39690 -0.00244 -0.14258 0.00000 -0.14257 0.25432 D28 -0.28065 0.00225 0.11162 0.00000 0.11162 -0.16902 D29 3.08933 -0.00181 -0.09577 0.00000 -0.09576 2.99357 D30 -2.45927 0.00391 0.15004 0.00000 0.15004 -2.30923 D31 0.91070 -0.00015 -0.05735 0.00000 -0.05734 0.85336 D32 1.91905 -0.00255 0.04747 0.00000 0.04747 1.96652 D33 -0.99416 -0.00661 -0.15992 0.00000 -0.15991 -1.15407 Item Value Threshold Converged? Maximum Force 0.018306 0.000450 NO RMS Force 0.005259 0.000300 NO Maximum Displacement 0.182562 0.001800 NO RMS Displacement 0.047601 0.001200 NO Predicted change in Energy=-1.566798D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757962 -0.986777 0.019700 2 6 0 0.688538 -0.973563 -0.051202 3 6 0 1.359374 0.186512 -0.122384 4 6 0 0.692292 1.509991 -0.110481 5 6 0 -0.822736 1.482791 -0.248325 6 6 0 -1.458108 0.156002 -0.063682 7 1 0 -1.250220 -1.962802 0.142011 8 1 0 1.205327 -1.944512 -0.044183 9 1 0 2.458672 0.211909 -0.174330 10 1 0 0.967224 2.023084 0.853414 11 1 0 -1.268083 2.199704 0.493545 12 1 0 -2.557913 0.161366 -0.018617 13 1 0 1.119303 2.138639 -0.938955 14 1 0 -1.107958 1.860849 -1.270327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448296 0.000000 3 C 2.424852 1.341963 0.000000 4 C 2.890334 2.484264 1.482139 0.000000 5 C 2.484914 2.890758 2.541221 1.521529 0.000000 6 C 1.342796 2.425729 2.818259 2.541593 1.482619 7 H 1.099957 2.185110 3.391083 3.987154 3.493883 8 H 2.185370 1.099938 2.138016 3.493021 3.987621 9 H 3.438201 2.133983 1.100818 2.192987 3.519695 10 H 3.567998 3.142594 2.116356 1.126031 2.170185 11 H 3.261657 3.767590 3.366874 2.164167 1.123685 12 H 2.135304 3.439268 3.918742 3.520094 2.193119 13 H 3.769796 3.264883 2.129605 1.124236 2.163011 14 H 3.145734 3.570372 3.195138 2.170080 1.126396 6 7 8 9 10 6 C 0.000000 7 H 2.138892 0.000000 8 H 3.392113 2.462664 0.000000 9 H 3.918742 4.311070 2.497592 0.000000 10 H 3.195199 4.616324 4.074825 2.561451 0.000000 11 H 2.126811 4.177362 4.856072 4.276224 2.270968 12 H 1.100741 2.499590 4.312465 5.019256 4.080812 13 H 3.367491 4.858492 4.180926 2.467965 1.802518 14 H 2.117806 4.078633 4.619036 4.079347 2.973715 11 12 13 14 11 H 0.000000 12 H 2.465926 0.000000 13 H 2.784851 4.275341 0.000000 14 H 1.803249 2.560741 2.268846 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.274497 0.727981 0.031898 2 6 0 -1.279725 -0.718935 -0.031109 3 6 0 -0.128335 -1.408202 -0.022382 4 6 0 1.201958 -0.761805 0.073680 5 6 0 1.208086 0.752640 -0.072851 6 6 0 -0.117679 1.409706 0.020800 7 1 0 -2.248481 1.236117 0.087185 8 1 0 -2.257149 -1.220454 -0.085735 9 1 0 -0.117117 -2.508045 -0.067318 10 1 0 1.645943 -1.039127 1.070633 11 1 0 1.881552 1.191028 0.712596 12 1 0 -0.097745 2.509536 0.060899 13 1 0 1.876955 -1.203367 -0.709460 14 1 0 1.657195 1.026002 -1.069015 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1439961 5.0199521 2.6336362 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.6217785038 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.278368132968E-01 A.U. after 15 cycles Convg = 0.8328D-08 -V/T = 1.0014 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 -0.000545317 0.000534423 -0.000109819 2 6 -0.000199698 -0.000248350 0.000102314 3 6 0.000175086 0.000369471 -0.000292771 4 6 -0.000382608 0.000078543 0.000314716 5 6 0.000096414 -0.000621248 -0.000527533 6 6 0.000776365 -0.000383671 0.000014598 7 1 -0.000058671 0.000076183 0.000025190 8 1 0.000007909 0.000001808 -0.000056451 9 1 0.000049431 0.000045595 0.000017974 10 1 -0.000016330 -0.000071642 0.000054147 11 1 -0.000166547 0.000463815 0.000190627 12 1 -0.000009704 -0.000050584 0.000092833 13 1 0.000265290 -0.000006123 -0.000061614 14 1 0.000008379 -0.000188220 0.000235790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776365 RMS 0.000272437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000845865 RMS 0.000151229 Search for a local minimum. Step number 28 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 15 16 17 19 18 21 20 23 22 25 24 27 26 28 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 -1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00010 0.00005 0.01629 0.01787 0.02090 Eigenvalues --- 0.02168 0.02347 0.03577 0.03946 0.04408 Eigenvalues --- 0.05180 0.06122 0.08593 0.10099 0.11251 Eigenvalues --- 0.14894 0.15906 0.16132 0.16207 0.17435 Eigenvalues --- 0.20867 0.21866 0.22540 0.30641 0.32730 Eigenvalues --- 0.33620 0.33739 0.34201 0.36475 0.36998 Eigenvalues --- 0.37753 0.43235 0.46552 0.50544 0.69851 Eigenvalues --- 0.76916 RFO step: Lambda=-2.95711190D-04 EMin=-9.86105503D-05 Quartic linear search produced a step of -0.00076. Iteration 1 RMS(Cart)= 0.09976222 RMS(Int)= 0.03907222 Iteration 2 RMS(Cart)= 0.03747880 RMS(Int)= 0.00300382 Iteration 3 RMS(Cart)= 0.00111621 RMS(Int)= 0.00276009 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00276009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73688 0.00003 0.00000 -0.00387 -0.00149 2.73539 R2 2.53752 -0.00085 0.00000 -0.00586 -0.00597 2.53155 R3 2.07862 -0.00004 0.00000 -0.00735 -0.00735 2.07127 R4 2.53594 0.00035 0.00000 -0.00107 0.00145 2.53739 R5 2.07858 0.00000 0.00000 -0.00344 -0.00344 2.07514 R6 2.80084 -0.00013 0.00000 -0.00040 -0.00013 2.80071 R7 2.08024 0.00005 0.00000 0.00299 0.00299 2.08323 R8 2.87527 -0.00015 0.00000 -0.00380 -0.00717 2.86810 R9 2.12789 0.00001 0.00000 -0.00202 -0.00202 2.12587 R10 4.08968 0.00004 0.00000 0.01798 0.01914 4.10883 R11 2.12450 0.00014 0.00000 0.00631 0.00631 2.13081 R12 2.80174 -0.00026 0.00000 -0.00232 -0.00470 2.79704 R13 2.12346 0.00046 0.00000 0.01742 0.01654 2.14000 R14 2.12858 -0.00028 0.00000 -0.00313 -0.00313 2.12545 R15 2.08010 0.00001 0.00000 -0.00132 -0.00132 2.07878 A1 2.10593 -0.00004 0.00000 -0.00223 -0.00728 2.09865 A2 2.04937 0.00011 0.00000 -0.00022 0.00165 2.05102 A3 2.12789 -0.00007 0.00000 0.00251 0.00437 2.13226 A4 2.10570 -0.00005 0.00000 -0.00477 -0.00673 2.09896 A5 2.04979 0.00004 0.00000 0.00290 0.00366 2.05345 A6 2.12770 0.00001 0.00000 0.00187 0.00264 2.13033 A7 2.14898 -0.00011 0.00000 -0.00529 -0.00936 2.13962 A8 2.11958 0.00010 0.00000 -0.00165 0.00031 2.11989 A9 2.01444 0.00001 0.00000 0.00659 0.00855 2.02299 A10 2.01691 -0.00009 0.00000 -0.01341 -0.02285 1.99407 A11 1.87955 0.00007 0.00000 0.00983 0.01253 1.89208 A12 1.89911 -0.00019 0.00000 -0.01741 -0.01420 1.88491 A13 1.90584 0.00001 0.00000 0.01386 0.01630 1.92215 A14 1.89804 0.00022 0.00000 0.00414 0.00656 1.90459 A15 1.85801 -0.00001 0.00000 0.00431 0.00311 1.86112 A16 2.01687 0.00004 0.00000 -0.02322 -0.03489 1.98198 A17 1.90013 -0.00012 0.00000 0.00586 0.00920 1.90934 A18 1.90534 0.00010 0.00000 0.00755 0.01002 1.91535 A19 1.89534 0.00010 0.00000 0.03287 0.03756 1.93290 A20 1.88057 -0.00009 0.00000 -0.01119 -0.00813 1.87244 A21 1.85931 -0.00003 0.00000 -0.01143 -0.01270 1.84662 A22 2.14824 0.00024 0.00000 -0.00657 -0.01615 2.13209 A23 2.12066 -0.00018 0.00000 0.00068 0.00482 2.12548 A24 2.01409 -0.00006 0.00000 0.00485 0.00893 2.02302 D1 0.06881 0.00003 0.00000 0.06309 0.06273 0.13154 D2 -3.07275 0.00002 0.00000 0.03180 0.03164 -3.04110 D3 -3.07413 0.00004 0.00000 0.11707 0.11688 -2.95725 D4 0.06750 0.00003 0.00000 0.08578 0.08579 0.15329 D5 0.01456 0.00003 0.00000 0.13035 0.13026 0.14481 D6 3.13390 0.00002 0.00000 0.07162 0.07204 -3.07725 D7 -3.12562 0.00001 0.00000 0.07390 0.07352 -3.05210 D8 -0.00628 0.00001 0.00000 0.01517 0.01530 0.00902 D9 0.01877 -0.00002 0.00000 -0.06387 -0.06378 -0.04501 D10 3.13899 -0.00005 0.00000 -0.08416 -0.08394 3.05505 D11 -3.12286 -0.00001 0.00000 -0.03116 -0.03128 3.12904 D12 -0.00264 -0.00004 0.00000 -0.05145 -0.05144 -0.05408 D13 -0.17309 -0.00002 0.00000 -0.11370 -0.11310 -0.28620 D14 1.96236 -0.00002 0.00000 -0.09725 -0.09807 1.86429 D15 -2.31354 -0.00010 0.00000 -0.09593 -0.09522 -2.40876 D16 2.98868 0.00001 0.00000 -0.09445 -0.09391 2.89478 D17 -1.15905 0.00001 0.00000 -0.07800 -0.07887 -1.23792 D18 0.84824 -0.00007 0.00000 -0.07667 -0.07602 0.77222 D19 0.23562 0.00009 0.00000 0.27717 0.27577 0.51139 D20 2.37328 0.00014 0.00000 0.30855 0.30721 2.68048 D21 -1.88669 0.00010 0.00000 0.30230 0.30272 -1.58396 D22 -1.88577 0.00005 0.00000 0.26295 0.26302 -1.62276 D23 0.25189 0.00011 0.00000 0.29433 0.29445 0.54634 D24 2.27511 0.00007 0.00000 0.28808 0.28997 2.56508 D25 2.37663 -0.00005 0.00000 0.24798 0.24645 2.62308 D26 -1.76890 0.00000 0.00000 0.27937 0.27789 -1.49101 D27 0.25432 -0.00004 0.00000 0.27312 0.27340 0.52773 D28 -0.16902 -0.00010 0.00000 -0.29876 -0.29789 -0.46691 D29 2.99357 -0.00009 0.00000 -0.24329 -0.24285 2.75072 D30 -2.30923 -0.00005 0.00000 -0.31582 -0.31397 -2.62320 D31 0.85336 -0.00004 0.00000 -0.26035 -0.25893 0.59443 D32 1.96652 -0.00002 0.00000 -0.31337 -0.31393 1.65260 D33 -1.15407 -0.00001 0.00000 -0.25789 -0.25889 -1.41296 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.491918 0.001800 NO RMS Displacement 0.133900 0.001200 NO Predicted change in Energy=-2.721421D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757997 -0.975965 0.029741 2 6 0 0.679435 -0.966137 -0.140455 3 6 0 1.352228 0.195861 -0.146149 4 6 0 0.676110 1.510324 -0.038487 5 6 0 -0.815825 1.468376 -0.313973 6 6 0 -1.445101 0.174042 0.031717 7 1 0 -1.240530 -1.944371 0.205000 8 1 0 1.188421 -1.934820 -0.232373 9 1 0 2.453284 0.222966 -0.193255 10 1 0 0.868553 1.925686 0.989123 11 1 0 -1.323411 2.320046 0.233233 12 1 0 -2.528859 0.201102 0.218353 13 1 0 1.166953 2.215432 -0.768775 14 1 0 -1.005510 1.650650 -1.407516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447507 0.000000 3 C 2.420157 1.342729 0.000000 4 C 2.871054 2.478562 1.482072 0.000000 5 C 2.469066 2.862301 2.519506 1.517735 0.000000 6 C 1.339638 2.417293 2.803062 2.508010 1.480132 7 H 1.096068 2.182326 3.380280 3.958246 3.478010 8 H 2.185555 1.098117 2.138708 3.488420 3.950367 9 H 3.435039 2.136187 1.102397 2.199907 3.500385 10 H 3.462030 3.110362 2.124870 1.124963 2.178146 11 H 3.350342 3.866528 3.437315 2.174297 1.132440 12 H 2.134716 3.432833 3.898169 3.471579 2.196325 13 H 3.811571 3.279458 2.121475 1.127575 2.167106 14 H 3.004343 3.360366 3.044074 2.172966 1.124741 6 7 8 9 10 6 C 0.000000 7 H 2.135310 0.000000 8 H 3.384151 2.468033 0.000000 9 H 3.905178 4.301189 2.501490 0.000000 10 H 3.055794 4.476653 4.061757 2.609338 0.000000 11 H 2.158877 4.265316 4.962859 4.340860 2.351935 12 H 1.100045 2.502604 4.310857 4.999166 3.887247 13 H 3.410409 4.903894 4.184827 2.440449 1.806433 14 H 2.108318 3.947103 4.364617 3.933951 3.054773 11 12 13 14 11 H 0.000000 12 H 2.437878 0.000000 13 H 2.686425 4.323307 0.000000 14 H 1.800337 2.658051 2.333789 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.265279 -0.731139 -0.044063 2 6 0 -1.273417 0.710664 0.084053 3 6 0 -0.125312 1.403026 0.010496 4 6 0 1.194245 0.746505 -0.145344 5 6 0 1.194072 -0.737110 0.174667 6 6 0 -0.104336 -1.398310 -0.085606 7 1 0 -2.232260 -1.235079 -0.155222 8 1 0 -2.245412 1.205574 0.211146 9 1 0 -0.116248 2.505297 0.024505 10 1 0 1.552972 0.915464 -1.198107 11 1 0 2.025959 -1.246105 -0.400926 12 1 0 -0.066758 -2.486504 -0.242191 13 1 0 1.926495 1.270711 0.533216 14 1 0 1.435414 -0.891179 1.262353 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1774948 5.0486176 2.6765244 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8764394187 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.285121689125E-01 A.U. after 15 cycles Convg = 0.4777D-08 -V/T = 1.0014 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 0.001891313 -0.002152967 0.002876896 2 6 0.001900038 -0.000185135 -0.000127174 3 6 0.002672576 -0.001608943 0.000700201 4 6 0.003770938 0.003298581 -0.002840080 5 6 -0.001399064 0.006761630 0.004178546 6 6 -0.007360165 0.002560147 -0.002972122 7 1 -0.001181127 -0.002324252 0.000471106 8 1 0.000556899 -0.000962576 0.000152868 9 1 -0.001371594 0.000291550 -0.001215157 10 1 -0.000716868 -0.000412308 0.000198730 11 1 0.002940794 -0.005401460 -0.001324309 12 1 -0.000420500 -0.000248446 -0.000211893 13 1 -0.001922743 0.000201250 0.001475875 14 1 0.000639503 0.000182927 -0.001363486 ------------------------------------------------------------------- Cartesian Forces: Max 0.007360165 RMS 0.002482121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005766354 RMS 0.001432584 Search for a local minimum. Step number 29 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 15 16 17 19 18 21 20 23 22 25 24 27 26 29 28 DE= 6.75D-04 DEPred=-2.72D-04 R=-2.48D+00 Trust test=-2.48D+00 RLast= 1.15D+00 DXMaxT set to 2.52D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 -1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.80597. Iteration 1 RMS(Cart)= 0.09754301 RMS(Int)= 0.01525285 Iteration 2 RMS(Cart)= 0.01418327 RMS(Int)= 0.00048664 Iteration 3 RMS(Cart)= 0.00021142 RMS(Int)= 0.00043296 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00043296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73539 0.00362 0.00120 0.00000 0.00084 2.73623 R2 2.53155 0.00577 0.00481 0.00000 0.00482 2.53637 R3 2.07127 0.00265 0.00592 0.00000 0.00592 2.07719 R4 2.53739 0.00179 -0.00117 0.00000 -0.00155 2.53584 R5 2.07514 0.00109 0.00277 0.00000 0.00277 2.07791 R6 2.80071 0.00252 0.00010 0.00000 0.00006 2.80077 R7 2.08323 -0.00131 -0.00241 0.00000 -0.00241 2.08082 R8 2.86810 0.00220 0.00578 0.00000 0.00629 2.87439 R9 2.12587 -0.00009 0.00163 0.00000 0.00163 2.12750 R10 4.10883 -0.00116 -0.01543 0.00000 -0.01560 4.09322 R11 2.13081 -0.00167 -0.00509 0.00000 -0.00509 2.12572 R12 2.79704 0.00298 0.00379 0.00000 0.00415 2.80120 R13 2.14000 -0.00515 -0.01333 0.00000 -0.01320 2.12680 R14 2.12545 0.00125 0.00252 0.00000 0.00252 2.12797 R15 2.07878 0.00037 0.00106 0.00000 0.00106 2.07984 A1 2.09865 -0.00018 0.00587 0.00000 0.00666 2.10530 A2 2.05102 0.00016 -0.00133 0.00000 -0.00162 2.04940 A3 2.13226 0.00006 -0.00352 0.00000 -0.00381 2.12845 A4 2.09896 0.00056 0.00543 0.00000 0.00575 2.10471 A5 2.05345 -0.00024 -0.00295 0.00000 -0.00308 2.05037 A6 2.13033 -0.00031 -0.00212 0.00000 -0.00225 2.12808 A7 2.13962 0.00022 0.00755 0.00000 0.00818 2.14780 A8 2.11989 0.00018 -0.00025 0.00000 -0.00055 2.11933 A9 2.02299 -0.00040 -0.00689 0.00000 -0.00719 2.01580 A10 1.99407 -0.00023 0.01842 0.00000 0.01990 2.01396 A11 1.89208 -0.00019 -0.01010 0.00000 -0.01055 1.88153 A12 1.88491 0.00168 0.01144 0.00000 0.01097 1.89588 A13 1.92215 -0.00011 -0.01314 0.00000 -0.01354 1.90861 A14 1.90459 -0.00121 -0.00528 0.00000 -0.00565 1.89894 A15 1.86112 0.00012 -0.00251 0.00000 -0.00232 1.85880 A16 1.98198 0.00183 0.02812 0.00000 0.02999 2.01197 A17 1.90934 0.00057 -0.00742 0.00000 -0.00792 1.90141 A18 1.91535 -0.00176 -0.00807 0.00000 -0.00851 1.90685 A19 1.93290 -0.00178 -0.03027 0.00000 -0.03099 1.90191 A20 1.87244 0.00023 0.00655 0.00000 0.00603 1.87847 A21 1.84662 0.00082 0.01023 0.00000 0.01044 1.85706 A22 2.13209 -0.00172 0.01301 0.00000 0.01452 2.14661 A23 2.12548 0.00066 -0.00389 0.00000 -0.00453 2.12095 A24 2.02302 0.00112 -0.00720 0.00000 -0.00784 2.01518 D1 0.13154 0.00014 -0.05056 0.00000 -0.05053 0.08102 D2 -3.04110 0.00052 -0.02550 0.00000 -0.02548 -3.06658 D3 -2.95725 -0.00057 -0.09420 0.00000 -0.09420 -3.05144 D4 0.15329 -0.00018 -0.06915 0.00000 -0.06915 0.08414 D5 0.14481 -0.00172 -0.10498 0.00000 -0.10500 0.03981 D6 -3.07725 -0.00057 -0.05806 0.00000 -0.05812 -3.13536 D7 -3.05210 -0.00098 -0.05925 0.00000 -0.05923 -3.11134 D8 0.00902 0.00017 -0.01233 0.00000 -0.01235 -0.00333 D9 -0.04501 0.00076 0.05140 0.00000 0.05142 0.00641 D10 3.05505 0.00080 0.06765 0.00000 0.06764 3.12270 D11 3.12904 0.00036 0.02521 0.00000 0.02524 -3.12891 D12 -0.05408 0.00039 0.04146 0.00000 0.04146 -0.01262 D13 -0.28620 -0.00035 0.09116 0.00000 0.09110 -0.19510 D14 1.86429 -0.00080 0.07904 0.00000 0.07916 1.94346 D15 -2.40876 0.00013 0.07674 0.00000 0.07664 -2.33212 D16 2.89478 -0.00039 0.07569 0.00000 0.07564 2.97041 D17 -1.23792 -0.00084 0.06357 0.00000 0.06370 -1.17422 D18 0.77222 0.00008 0.06127 0.00000 0.06117 0.83339 D19 0.51139 -0.00029 -0.22226 0.00000 -0.22214 0.28925 D20 2.68048 -0.00087 -0.24760 0.00000 -0.24741 2.43307 D21 -1.58396 -0.00055 -0.24398 0.00000 -0.24408 -1.82805 D22 -1.62276 0.00020 -0.21198 0.00000 -0.21205 -1.83480 D23 0.54634 -0.00037 -0.23732 0.00000 -0.23732 0.30902 D24 2.56508 -0.00005 -0.23371 0.00000 -0.23399 2.33109 D25 2.62308 0.00083 -0.19863 0.00000 -0.19844 2.42463 D26 -1.49101 0.00026 -0.22397 0.00000 -0.22372 -1.71473 D27 0.52773 0.00057 -0.22035 0.00000 -0.22039 0.30734 D28 -0.46691 0.00170 0.24009 0.00000 0.24006 -0.22686 D29 2.75072 0.00062 0.19573 0.00000 0.19572 2.94644 D30 -2.62320 0.00097 0.25305 0.00000 0.25279 -2.37041 D31 0.59443 -0.00011 0.20869 0.00000 0.20845 0.80288 D32 1.65260 0.00079 0.25301 0.00000 0.25313 1.90573 D33 -1.41296 -0.00028 0.20865 0.00000 0.20880 -1.20416 Item Value Threshold Converged? Maximum Force 0.005766 0.000450 NO RMS Force 0.001433 0.000300 NO Maximum Displacement 0.402916 0.001800 NO RMS Displacement 0.108226 0.001200 NO Predicted change in Energy=-1.810179D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757625 -0.985216 0.021494 2 6 0 0.687466 -0.973046 -0.068664 3 6 0 1.358304 0.187677 -0.127132 4 6 0 0.689979 1.510187 -0.096567 5 6 0 -0.821918 1.480894 -0.260706 6 6 0 -1.456501 0.158729 -0.045105 7 1 0 -1.248371 -1.959809 0.154091 8 1 0 1.203236 -1.944086 -0.080940 9 1 0 2.457944 0.213368 -0.178184 10 1 0 0.949659 2.004588 0.880988 11 1 0 -1.280707 2.226610 0.446447 12 1 0 -2.554671 0.167186 0.027594 13 1 0 1.130238 2.154034 -0.907121 14 1 0 -1.089283 1.822077 -1.300011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447952 0.000000 3 C 2.423824 1.341910 0.000000 4 C 2.887305 2.483391 1.482101 0.000000 5 C 2.483037 2.887377 2.538429 1.521064 0.000000 6 C 1.342190 2.424473 2.816149 2.537019 1.482329 7 H 1.099202 2.184213 3.389032 3.982575 3.491756 8 H 2.185154 1.099585 2.137894 3.492231 3.982970 9 H 3.437493 2.134049 1.101124 2.194106 3.517234 10 H 3.548587 3.136381 2.117654 1.125824 2.171682 11 H 3.281772 3.791681 3.383876 2.166040 1.125453 12 H 2.134817 3.438146 3.916087 3.513804 2.193485 13 H 3.779053 3.267673 2.127664 1.124884 2.163766 14 H 3.120460 3.533521 3.168216 2.170560 1.126075 6 7 8 9 10 6 C 0.000000 7 H 2.138037 0.000000 8 H 3.390769 2.462897 0.000000 9 H 3.917088 4.309278 2.497670 0.000000 10 H 3.170874 4.590877 4.072054 2.570066 0.000000 11 H 2.132758 4.196739 4.882910 4.291948 2.283123 12 H 1.100606 2.499305 4.311741 5.017050 4.047796 13 H 3.378688 4.869051 4.181206 2.461775 1.803407 14 H 2.115743 4.054921 4.574469 4.053303 2.991212 11 12 13 14 11 H 0.000000 12 H 2.457570 0.000000 13 H 2.765876 4.289500 0.000000 14 H 1.802888 2.578480 2.278340 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.269993 0.733623 -0.034216 2 6 0 1.282051 -0.712303 0.041396 3 6 0 0.134064 -1.406852 0.020175 4 6 0 -1.197435 -0.764873 -0.087511 5 6 0 -1.209787 0.745467 0.092365 6 6 0 0.109921 1.408684 -0.033379 7 1 0 2.240643 1.245189 -0.100415 8 1 0 2.260849 -1.208613 0.110082 9 1 0 0.127950 -2.507269 0.059157 10 1 0 -1.623884 -1.023941 -1.096720 11 1 0 -1.918863 1.196754 -0.656097 12 1 0 0.083355 2.507179 -0.096133 13 1 0 -1.881760 -1.226586 0.676613 14 1 0 -1.621131 0.994815 1.110533 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489723 5.0239128 2.6393204 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.6569623403 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.278080340171E-01 A.U. after 14 cycles Convg = 0.3641D-08 -V/T = 1.0014 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 -0.000271569 0.000109153 0.000495118 2 6 0.000164113 -0.000314703 0.000070954 3 6 0.000708412 0.000225309 -0.000131937 4 6 0.000141824 0.000517701 -0.000228285 5 6 -0.000094247 0.000462910 0.000567271 6 6 -0.000378853 0.000279859 -0.000552727 7 1 -0.000311261 -0.000401152 0.000083589 8 1 0.000120855 -0.000201597 0.000000879 9 1 -0.000197310 0.000101855 -0.000218547 10 1 -0.000120422 -0.000130682 0.000108553 11 1 0.000444664 -0.000593441 -0.000401579 12 1 -0.000111995 -0.000062179 0.000006851 13 1 -0.000154887 0.000100603 0.000284615 14 1 0.000060676 -0.000093634 -0.000084755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708412 RMS 0.000299493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000764075 RMS 0.000203023 Search for a local minimum. Step number 30 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 20 23 22 24 27 26 28 30 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 -1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00482 0.01681 0.01901 0.02103 Eigenvalues --- 0.02173 0.02298 0.03504 0.03968 0.04279 Eigenvalues --- 0.05151 0.06085 0.09484 0.10043 0.11406 Eigenvalues --- 0.15356 0.15916 0.16143 0.16205 0.18788 Eigenvalues --- 0.21408 0.21771 0.22320 0.32737 0.33153 Eigenvalues --- 0.33679 0.33837 0.35104 0.36456 0.36876 Eigenvalues --- 0.37561 0.43068 0.46840 0.50578 0.71599 Eigenvalues --- 0.77162 RFO step: Lambda=-2.29828630D-04 EMin= 3.42801719D-06 Quartic linear search produced a step of -0.02044. Iteration 1 RMS(Cart)= 0.09682833 RMS(Int)= 0.01416072 Iteration 2 RMS(Cart)= 0.01305335 RMS(Int)= 0.00153876 Iteration 3 RMS(Cart)= 0.00013915 RMS(Int)= 0.00153222 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00153222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73623 0.00076 0.00001 0.00224 0.00364 2.73987 R2 2.53637 0.00028 0.00002 0.00114 0.00207 2.53844 R3 2.07719 0.00050 0.00003 -0.00007 -0.00004 2.07715 R4 2.53584 0.00076 0.00000 0.00126 0.00183 2.53768 R5 2.07791 0.00023 0.00001 -0.00011 -0.00009 2.07782 R6 2.80077 0.00027 0.00000 0.00142 0.00066 2.80143 R7 2.08082 -0.00018 -0.00001 -0.00103 -0.00104 2.07978 R8 2.87439 0.00017 0.00002 -0.00208 -0.00400 2.87039 R9 2.12750 0.00001 0.00001 0.00164 0.00165 2.12915 R10 4.09322 -0.00028 -0.00007 -0.01265 -0.01219 4.08104 R11 2.12572 -0.00021 -0.00003 -0.00322 -0.00325 2.12247 R12 2.80120 0.00011 0.00001 0.00258 0.00217 2.80337 R13 2.12680 -0.00062 -0.00007 -0.00475 -0.00522 2.12158 R14 2.12797 0.00004 0.00001 0.00053 0.00054 2.12852 R15 2.07984 0.00011 0.00001 -0.00117 -0.00117 2.07868 A1 2.10530 -0.00012 0.00001 -0.00151 -0.00289 2.10241 A2 2.04940 0.00016 0.00000 -0.00049 0.00019 2.04959 A3 2.12845 -0.00004 -0.00001 0.00207 0.00274 2.13119 A4 2.10471 0.00000 0.00002 -0.00195 -0.00370 2.10101 A5 2.05037 0.00001 -0.00001 -0.00012 0.00074 2.05111 A6 2.12808 -0.00001 -0.00001 0.00212 0.00297 2.13106 A7 2.14780 -0.00010 0.00002 -0.01058 -0.01446 2.13334 A8 2.11933 0.00016 0.00000 0.00418 0.00609 2.12543 A9 2.01580 -0.00006 -0.00003 0.00603 0.00789 2.02368 A10 2.01396 -0.00009 0.00006 -0.01567 -0.02217 1.99180 A11 1.88153 0.00001 -0.00004 -0.00552 -0.00360 1.87793 A12 1.89588 0.00018 0.00007 0.01649 0.01859 1.91447 A13 1.90861 0.00001 -0.00006 0.00129 0.00250 1.91111 A14 1.89894 -0.00011 -0.00002 0.00133 0.00360 1.90255 A15 1.85880 0.00000 -0.00002 0.00355 0.00271 1.86151 A16 2.01197 0.00037 0.00010 -0.01505 -0.02095 1.99102 A17 1.90141 0.00003 -0.00003 -0.00515 -0.00340 1.89801 A18 1.90685 -0.00020 -0.00003 0.00361 0.00484 1.91168 A19 1.90191 -0.00027 -0.00013 0.01146 0.01330 1.91521 A20 1.87847 -0.00005 0.00004 -0.00215 -0.00028 1.87819 A21 1.85706 0.00010 0.00005 0.00929 0.00864 1.86569 A22 2.14661 -0.00007 0.00003 -0.01093 -0.01409 2.13252 A23 2.12095 -0.00003 -0.00001 0.00548 0.00704 2.12799 A24 2.01518 0.00010 -0.00002 0.00502 0.00654 2.02172 D1 0.08102 0.00008 -0.00025 0.06723 0.06653 0.14755 D2 -3.06658 0.00012 -0.00013 0.07605 0.07572 -2.99087 D3 -3.05144 -0.00005 -0.00046 0.05913 0.05851 -2.99293 D4 0.08414 -0.00001 -0.00034 0.06796 0.06770 0.15184 D5 0.03981 -0.00026 -0.00052 -0.00366 -0.00408 0.03573 D6 -3.13536 -0.00011 -0.00028 -0.01972 -0.01957 3.12825 D7 -3.11134 -0.00012 -0.00029 0.00480 0.00430 -3.10703 D8 -0.00333 0.00003 -0.00006 -0.01126 -0.01119 -0.01452 D9 0.00641 0.00012 0.00025 0.03320 0.03346 0.03987 D10 3.12270 0.00009 0.00033 0.01520 0.01592 3.13861 D11 -3.12891 0.00008 0.00012 0.02398 0.02386 -3.10505 D12 -0.01262 0.00004 0.00020 0.00598 0.00631 -0.00631 D13 -0.19510 -0.00013 0.00045 -0.18050 -0.17928 -0.37438 D14 1.94346 -0.00017 0.00039 -0.19377 -0.19351 1.74994 D15 -2.33212 -0.00007 0.00038 -0.18405 -0.18263 -2.51475 D16 2.97041 -0.00010 0.00037 -0.16348 -0.16269 2.80772 D17 -1.17422 -0.00014 0.00031 -0.17675 -0.17693 -1.35114 D18 0.83339 -0.00004 0.00030 -0.16703 -0.16604 0.66735 D19 0.28925 0.00005 -0.00110 0.22534 0.22391 0.51316 D20 2.43307 -0.00002 -0.00122 0.22565 0.22395 2.65702 D21 -1.82805 0.00001 -0.00120 0.23586 0.23505 -1.59300 D22 -1.83480 0.00009 -0.00104 0.24264 0.24203 -1.59277 D23 0.30902 0.00002 -0.00117 0.24296 0.24207 0.55109 D24 2.33109 0.00005 -0.00114 0.25317 0.25317 2.58426 D25 2.42463 0.00014 -0.00098 0.23696 0.23538 2.66002 D26 -1.71473 0.00007 -0.00111 0.23728 0.23542 -1.47931 D27 0.30734 0.00010 -0.00108 0.24749 0.24652 0.55386 D28 -0.22686 0.00016 0.00118 -0.14516 -0.14330 -0.37016 D29 2.94644 0.00002 0.00096 -0.13003 -0.12873 2.81771 D30 -2.37041 0.00007 0.00125 -0.13662 -0.13421 -2.50462 D31 0.80288 -0.00007 0.00103 -0.12149 -0.11964 0.68325 D32 1.90573 0.00012 0.00124 -0.15225 -0.15115 1.75458 D33 -1.20416 -0.00002 0.00102 -0.13712 -0.13658 -1.34074 Item Value Threshold Converged? Maximum Force 0.000764 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.344120 0.001800 NO RMS Displacement 0.105894 0.001200 NO Predicted change in Energy=-2.034231D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754365 -0.971585 0.072300 2 6 0 0.684620 -0.965757 -0.105012 3 6 0 1.354821 0.195445 -0.180940 4 6 0 0.680596 1.508154 -0.039942 5 6 0 -0.812280 1.472263 -0.317842 6 6 0 -1.454788 0.171937 -0.006322 7 1 0 -1.236108 -1.939243 0.271708 8 1 0 1.191684 -1.938790 -0.176220 9 1 0 2.447048 0.226723 -0.312562 10 1 0 0.858753 1.871389 1.011613 11 1 0 -1.308395 2.290528 0.269311 12 1 0 -2.548183 0.193645 0.111968 13 1 0 1.162334 2.256548 -0.725021 14 1 0 -0.997984 1.691938 -1.406856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449879 0.000000 3 C 2.423789 1.342880 0.000000 4 C 2.867196 2.474770 1.482452 0.000000 5 C 2.475472 2.868788 2.518994 1.518945 0.000000 6 C 1.343286 2.425109 2.815128 2.519220 1.483479 7 H 1.099182 2.186044 3.387432 3.956693 3.487918 8 H 2.187316 1.099535 2.140466 3.487291 3.958688 9 H 3.439928 2.138046 1.100574 2.199259 3.489214 10 H 3.401023 3.053944 2.115905 1.126697 2.172349 11 H 3.314687 3.836095 3.418306 2.159591 1.122692 12 H 2.139420 3.441265 3.913980 3.489416 2.198400 13 H 3.838006 3.316002 2.140378 1.123164 2.163330 14 H 3.056404 3.404305 3.045989 2.172524 1.126363 6 7 8 9 10 6 C 0.000000 7 H 2.140608 0.000000 8 H 3.389373 2.468767 0.000000 9 H 3.914219 4.312588 2.506785 0.000000 10 H 3.045784 4.410988 4.004903 2.642167 0.000000 11 H 2.141456 4.230390 4.933155 4.324491 2.328781 12 H 1.099989 2.509237 4.314734 5.013348 3.902743 13 H 3.422200 4.934638 4.231182 2.437376 1.804551 14 H 2.116735 4.007462 4.414894 3.900330 3.054286 11 12 13 14 11 H 0.000000 12 H 2.441056 0.000000 13 H 2.663522 4.327130 0.000000 14 H 1.806710 2.637200 2.334663 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.265994 0.727618 0.067945 2 6 0 -1.273266 -0.715984 -0.066627 3 6 0 -0.121271 -1.405774 -0.046078 4 6 0 1.190744 -0.747665 0.161707 5 6 0 1.198824 0.736516 -0.161301 6 6 0 -0.107912 1.407858 0.044736 7 1 0 -2.236233 1.229838 0.188835 8 1 0 -2.248096 -1.210092 -0.187214 9 1 0 -0.100193 -2.501825 -0.143491 10 1 0 1.481068 -0.899514 1.239715 11 1 0 1.985193 1.237610 0.463971 12 1 0 -0.075232 2.503867 0.132320 13 1 0 1.974098 -1.261199 -0.458081 14 1 0 1.492654 0.885901 -1.238353 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1559905 5.0476299 2.6696315 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8150976421 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.277607101643E-01 A.U. after 15 cycles Convg = 0.5744D-08 -V/T = 1.0014 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 -0.000329387 0.000269225 0.000273393 2 6 -0.000096981 -0.000064233 -0.000185302 3 6 0.001422671 -0.000778443 0.000125005 4 6 0.000796115 0.001179274 -0.000012743 5 6 -0.000343692 0.000431168 0.000196402 6 6 -0.000274856 -0.000558360 -0.000668118 7 1 -0.000283510 -0.000211935 0.000081760 8 1 0.000036697 -0.000025856 -0.000061593 9 1 -0.000297041 -0.000123894 0.000098907 10 1 -0.000244626 0.000037328 -0.000229691 11 1 -0.000418994 0.000053665 -0.000003754 12 1 0.000035802 -0.000299674 0.000287300 13 1 -0.000129947 -0.000121316 -0.000143153 14 1 0.000127748 0.000213051 0.000241588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001422671 RMS 0.000409399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001281131 RMS 0.000250644 Search for a local minimum. Step number 31 out of a maximum of 82 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 14 29 30 31 DE= -4.73D-05 DEPred=-2.03D-04 R= 2.33D-01 Trust test= 2.33D-01 RLast= 9.11D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 -1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00043 0.00077 0.01481 0.01700 0.02114 Eigenvalues --- 0.02133 0.02297 0.02660 0.03584 0.04075 Eigenvalues --- 0.05049 0.06057 0.09239 0.10130 0.11262 Eigenvalues --- 0.14585 0.15939 0.16136 0.16203 0.18481 Eigenvalues --- 0.21233 0.21721 0.21922 0.30693 0.32978 Eigenvalues --- 0.33289 0.33736 0.34121 0.36459 0.36666 Eigenvalues --- 0.37520 0.43218 0.46714 0.51234 0.71605 Eigenvalues --- 0.77374 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 RFO step: Lambda=-1.26971506D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.47243 0.52757 Iteration 1 RMS(Cart)= 0.07235182 RMS(Int)= 0.00346373 Iteration 2 RMS(Cart)= 0.00354847 RMS(Int)= 0.00030801 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00030799 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030799 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73987 0.00046 -0.00192 0.00016 -0.00204 2.73783 R2 2.53844 -0.00025 -0.00109 0.00468 0.00312 2.54157 R3 2.07715 0.00033 0.00002 0.00288 0.00290 2.08005 R4 2.53768 0.00045 -0.00097 0.00047 -0.00032 2.53735 R5 2.07782 0.00004 0.00005 0.00075 0.00080 2.07862 R6 2.80143 0.00128 -0.00035 -0.00276 -0.00267 2.79876 R7 2.07978 -0.00031 0.00055 -0.00107 -0.00052 2.07927 R8 2.87039 0.00058 0.00211 0.00248 0.00482 2.87521 R9 2.12915 -0.00024 -0.00087 0.00126 0.00039 2.12954 R10 4.08104 0.00045 0.00643 0.04834 0.05484 4.13588 R11 2.12247 -0.00005 0.00171 -0.00405 -0.00233 2.12014 R12 2.80337 0.00071 -0.00115 -0.00210 -0.00346 2.79991 R13 2.12158 -0.00011 0.00275 0.02634 0.02904 2.15062 R14 2.12852 -0.00021 -0.00029 -0.00715 -0.00744 2.12108 R15 2.07868 -0.00001 0.00061 0.00083 0.00145 2.08012 A1 2.10241 0.00007 0.00152 -0.00125 -0.00008 2.10233 A2 2.04959 0.00013 -0.00010 0.00519 0.00523 2.05481 A3 2.13119 -0.00020 -0.00144 -0.00392 -0.00523 2.12596 A4 2.10101 0.00025 0.00195 0.00063 0.00294 2.10395 A5 2.05111 -0.00010 -0.00039 0.00412 0.00354 2.05466 A6 2.13106 -0.00015 -0.00157 -0.00480 -0.00655 2.12450 A7 2.13334 -0.00031 0.00763 -0.00272 0.00599 2.13933 A8 2.12543 0.00004 -0.00321 -0.00799 -0.01173 2.11369 A9 2.02368 0.00027 -0.00416 0.01075 0.00606 2.02975 A10 1.99180 -0.00013 0.01169 0.00281 0.01584 2.00764 A11 1.87793 0.00013 0.00190 0.00513 0.00680 1.88473 A12 1.91447 0.00013 -0.00981 0.01094 0.00072 1.91519 A13 1.91111 -0.00019 -0.00132 -0.01621 -0.01784 1.89327 A14 1.90255 0.00001 -0.00190 -0.00433 -0.00677 1.89578 A15 1.86151 0.00007 -0.00143 0.00160 0.00022 1.86173 A16 1.99102 0.00009 0.01105 0.00171 0.01298 2.00400 A17 1.89801 0.00002 0.00179 0.01878 0.02045 1.91847 A18 1.91168 -0.00015 -0.00255 0.00993 0.00670 1.91838 A19 1.91521 0.00000 -0.00702 -0.02570 -0.03275 1.88246 A20 1.87819 0.00006 0.00015 0.03157 0.03116 1.90935 A21 1.86569 -0.00004 -0.00456 -0.03939 -0.04362 1.82208 A22 2.13252 0.00008 0.00743 0.00649 0.01363 2.14615 A23 2.12799 -0.00039 -0.00371 -0.00965 -0.01329 2.11470 A24 2.02172 0.00032 -0.00345 0.00368 0.00031 2.02203 D1 0.14755 0.00006 -0.03510 -0.00517 -0.04033 0.10721 D2 -2.99087 0.00004 -0.03995 0.00947 -0.03047 -3.02134 D3 -2.99293 0.00003 -0.03087 -0.02446 -0.05547 -3.04840 D4 0.15184 0.00001 -0.03572 -0.00982 -0.04561 0.10623 D5 0.03573 -0.00011 0.00215 -0.05289 -0.05079 -0.01506 D6 3.12825 0.00007 0.01033 -0.03970 -0.02950 3.09874 D7 -3.10703 -0.00008 -0.00227 -0.03267 -0.03501 3.14114 D8 -0.01452 0.00010 0.00590 -0.01948 -0.01372 -0.02824 D9 0.03987 -0.00006 -0.01765 0.05089 0.03325 0.07312 D10 3.13861 -0.00002 -0.00840 0.05236 0.04391 -3.10067 D11 -3.10505 -0.00005 -0.01259 0.03558 0.02300 -3.08205 D12 -0.00631 0.00000 -0.00333 0.03706 0.03366 0.02735 D13 -0.37438 0.00016 0.09458 -0.03792 0.05665 -0.31773 D14 1.74994 -0.00007 0.10209 -0.05304 0.04919 1.79913 D15 -2.51475 0.00015 0.09635 -0.04259 0.05359 -2.46116 D16 2.80772 0.00012 0.08583 -0.03890 0.04688 2.85460 D17 -1.35114 -0.00011 0.09334 -0.05402 0.03942 -1.31172 D18 0.66735 0.00011 0.08760 -0.04357 0.04383 0.71118 D19 0.51316 -0.00017 -0.11813 -0.01717 -0.13522 0.37794 D20 2.65702 -0.00009 -0.11815 -0.03518 -0.15326 2.50376 D21 -1.59300 -0.00020 -0.12400 -0.06623 -0.19034 -1.78334 D22 -1.59277 -0.00010 -0.12769 -0.01384 -0.14150 -1.73427 D23 0.55109 -0.00003 -0.12771 -0.03186 -0.15954 0.39155 D24 2.58426 -0.00014 -0.13356 -0.06290 -0.19662 2.38764 D25 2.66002 -0.00009 -0.12418 -0.00424 -0.12830 2.53172 D26 -1.47931 -0.00001 -0.12420 -0.02225 -0.14634 -1.62565 D27 0.55386 -0.00012 -0.13006 -0.05329 -0.18342 0.37044 D28 -0.37016 0.00012 0.07560 0.06265 0.13794 -0.23222 D29 2.81771 -0.00003 0.06792 0.05058 0.11809 2.93580 D30 -2.50462 0.00002 0.07080 0.05638 0.12714 -2.37748 D31 0.68325 -0.00013 0.06312 0.04430 0.10729 0.79053 D32 1.75458 0.00003 0.07974 0.09919 0.17927 1.93385 D33 -1.34074 -0.00012 0.07206 0.08711 0.15942 -1.18132 Item Value Threshold Converged? Maximum Force 0.001281 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.266349 0.001800 NO RMS Displacement 0.072307 0.001200 NO Predicted change in Energy=-9.088843D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.752470 -0.980214 0.062062 2 6 0 0.691081 -0.973152 -0.060941 3 6 0 1.361156 0.185418 -0.168569 4 6 0 0.693304 1.504218 -0.077898 5 6 0 -0.813302 1.478653 -0.288681 6 6 0 -1.452043 0.162677 -0.053097 7 1 0 -1.246855 -1.947887 0.237482 8 1 0 1.208178 -1.943883 -0.075190 9 1 0 2.453385 0.200213 -0.300771 10 1 0 0.903827 1.931412 0.943424 11 1 0 -1.313626 2.237090 0.396610 12 1 0 -2.551587 0.165149 -0.001560 13 1 0 1.147186 2.210615 -0.822021 14 1 0 -1.060481 1.832884 -1.324666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448799 0.000000 3 C 2.424728 1.342709 0.000000 4 C 2.877891 2.477428 1.481040 0.000000 5 C 2.484501 2.885546 2.532814 1.521494 0.000000 6 C 1.344940 2.425520 2.815659 2.530387 1.481648 7 H 1.100717 2.189694 3.393757 3.972494 3.493707 8 H 2.188980 1.099960 2.136831 3.486331 3.980667 9 H 3.435486 2.130732 1.100300 2.201814 3.507962 10 H 3.463768 3.080666 2.119947 1.126905 2.161390 11 H 3.282965 3.812329 3.418075 2.188613 1.138057 12 H 2.133712 3.437172 3.916358 3.511161 2.197582 13 H 3.817288 3.305094 2.138739 1.121929 2.159568 14 H 3.151413 3.541018 3.148814 2.176744 1.122427 6 7 8 9 10 6 C 0.000000 7 H 2.140331 0.000000 8 H 3.393355 2.474867 0.000000 9 H 3.913453 4.312288 2.489694 0.000000 10 H 3.109920 4.491409 4.018472 2.635565 0.000000 11 H 2.127107 4.188533 4.905366 4.338845 2.304245 12 H 1.100754 2.494872 4.311527 5.014031 3.994067 13 H 3.397246 4.913971 4.221532 2.453482 1.803878 14 H 2.135368 4.095029 4.579517 4.007647 3.002074 11 12 13 14 11 H 0.000000 12 H 2.446227 0.000000 13 H 2.746152 4.305579 0.000000 14 H 1.786128 2.599105 2.295458 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.204265 0.833443 0.057150 2 6 0 -1.335998 -0.606068 -0.040180 3 6 0 -0.247266 -1.391831 -0.050622 4 6 0 1.123000 -0.858131 0.125486 5 6 0 1.266704 0.637755 -0.112460 6 6 0 0.009438 1.411346 0.014511 7 1 0 -2.126398 1.426908 0.152273 8 1 0 -2.350976 -1.022992 -0.117028 9 1 0 -0.334762 -2.482916 -0.162590 10 1 0 1.452259 -1.085432 1.178974 11 1 0 2.021316 1.075863 0.618153 12 1 0 0.120585 2.505986 0.047192 13 1 0 1.830733 -1.398980 -0.556658 14 1 0 1.717561 0.822476 -1.123623 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1498412 5.0238002 2.6460534 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.6540663471 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.282068197649E-01 A.U. after 12 cycles Convg = 0.3331D-08 -V/T = 1.0014 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 -0.001389106 0.002091213 -0.000266938 2 6 -0.000385623 -0.000445097 -0.000128036 3 6 0.000365584 -0.000924711 0.000333103 4 6 -0.003521142 0.002668153 0.000674081 5 6 -0.005013029 0.005283444 0.006151662 6 6 0.001091620 -0.003248254 -0.001062151 7 1 0.000572804 0.000556131 -0.000244433 8 1 -0.000528348 -0.000173653 -0.000484726 9 1 0.000184689 0.001078608 0.000818190 10 1 0.001181526 -0.000590588 -0.000228984 11 1 0.005853860 -0.004541839 -0.002639469 12 1 0.000102544 0.000529836 0.000426165 13 1 0.001018316 0.000157317 -0.000625921 14 1 0.000466305 -0.002440559 -0.002722542 ------------------------------------------------------------------- Cartesian Forces: Max 0.006151662 RMS 0.002256465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004712524 RMS 0.000973522 Search for a local minimum. Step number 32 out of a maximum of 82 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 14 19 18 20 22 24 26 28 30 31 32 DE= 4.46D-04 DEPred=-9.09D-05 R=-4.91D+00 Trust test=-4.91D+00 RLast= 6.27D-01 DXMaxT set to 1.26D-01 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 -1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00047 0.00510 0.01662 0.01997 0.02122 Eigenvalues --- 0.02190 0.02339 0.03544 0.03938 0.04242 Eigenvalues --- 0.05027 0.06187 0.09492 0.10202 0.11424 Eigenvalues --- 0.14836 0.15973 0.16128 0.16213 0.18770 Eigenvalues --- 0.21627 0.21751 0.22439 0.31315 0.32768 Eigenvalues --- 0.33410 0.33739 0.34221 0.36450 0.36848 Eigenvalues --- 0.37719 0.43221 0.46947 0.50520 0.65017 Eigenvalues --- 0.78594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 RFO step: Lambda=-2.18897310D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.04974 0.44527 0.50498 Iteration 1 RMS(Cart)= 0.02964168 RMS(Int)= 0.00073963 Iteration 2 RMS(Cart)= 0.00068543 RMS(Int)= 0.00039258 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00039258 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73783 -0.00019 0.00010 0.00093 0.00069 2.73853 R2 2.54157 -0.00264 -0.00402 0.00003 -0.00418 2.53739 R3 2.08005 -0.00079 -0.00274 0.00122 -0.00152 2.07854 R4 2.53735 0.00067 -0.00062 0.00049 -0.00028 2.53707 R5 2.07862 -0.00009 -0.00072 0.00041 -0.00031 2.07832 R6 2.79876 0.00013 0.00220 0.00152 0.00389 2.80265 R7 2.07927 0.00010 0.00102 -0.00087 0.00015 2.07942 R8 2.87521 0.00143 -0.00256 0.00142 -0.00067 2.87454 R9 2.12954 -0.00021 -0.00121 -0.00041 -0.00162 2.12792 R10 4.13588 -0.00327 -0.04596 -0.00118 -0.04728 4.08860 R11 2.12014 0.00093 0.00386 -0.00052 0.00334 2.12348 R12 2.79991 -0.00001 0.00219 0.00051 0.00283 2.80273 R13 2.15062 -0.00471 -0.02496 -0.00258 -0.02744 2.12318 R14 2.12108 0.00164 0.00679 0.00014 0.00694 2.12802 R15 2.08012 -0.00008 -0.00079 0.00015 -0.00064 2.07949 A1 2.10233 0.00060 0.00154 -0.00001 0.00198 2.10431 A2 2.05481 -0.00057 -0.00506 0.00057 -0.00468 2.05013 A3 2.12596 -0.00004 0.00359 -0.00061 0.00278 2.12874 A4 2.10395 0.00005 -0.00092 0.00076 0.00031 2.10426 A5 2.05466 -0.00054 -0.00374 -0.00040 -0.00437 2.05029 A6 2.12450 0.00049 0.00473 -0.00037 0.00413 2.12863 A7 2.13933 -0.00007 0.00161 -0.00065 0.00193 2.14125 A8 2.11369 0.00116 0.00807 0.00079 0.00839 2.12208 A9 2.02975 -0.00108 -0.00974 -0.00011 -0.01032 2.01943 A10 2.00764 -0.00089 -0.00386 -0.00010 -0.00232 2.00532 A11 1.88473 -0.00039 -0.00465 -0.00035 -0.00549 1.87924 A12 1.91519 -0.00045 -0.01007 0.00152 -0.00903 1.90615 A13 1.89327 0.00087 0.01569 -0.00133 0.01404 1.90731 A14 1.89578 0.00116 0.00461 -0.00055 0.00351 1.89928 A15 1.86173 -0.00026 -0.00158 0.00085 -0.00050 1.86123 A16 2.00400 0.00048 -0.00175 0.00137 0.00118 2.00518 A17 1.91847 -0.00068 -0.01772 -0.00033 -0.01850 1.89997 A18 1.91838 -0.00010 -0.00881 -0.00196 -0.01110 1.90728 A19 1.88246 0.00038 0.02440 -0.00095 0.02296 1.90542 A20 1.90935 -0.00137 -0.02947 -0.00071 -0.03068 1.87867 A21 1.82208 0.00138 0.03708 0.00274 0.04001 1.86209 A22 2.14615 -0.00002 -0.00584 -0.00012 -0.00505 2.14110 A23 2.11470 0.00049 0.00907 -0.00060 0.00806 2.12276 A24 2.02203 -0.00047 -0.00360 0.00088 -0.00314 2.01889 D1 0.10721 -0.00001 0.00473 0.00286 0.00771 0.11492 D2 -3.02134 0.00017 -0.00928 0.00370 -0.00553 -3.02687 D3 -3.04840 -0.00003 0.02317 -0.00127 0.02197 -3.02643 D4 0.10623 0.00014 0.00916 -0.00043 0.00873 0.11496 D5 -0.01506 0.00011 0.05032 -0.00846 0.04185 0.02679 D6 3.09874 0.00014 0.03792 -0.00131 0.03654 3.13528 D7 3.14114 0.00014 0.03110 -0.00417 0.02699 -3.11505 D8 -0.02824 0.00018 0.01869 0.00298 0.02168 -0.00656 D9 0.07312 -0.00021 -0.04849 0.00108 -0.04741 0.02571 D10 -3.10067 -0.00005 -0.04976 0.00214 -0.04770 3.13482 D11 -3.08205 -0.00040 -0.03391 0.00020 -0.03363 -3.11568 D12 0.02735 -0.00024 -0.03517 0.00127 -0.03392 -0.00657 D13 -0.31773 0.00071 0.03670 0.00060 0.03714 -0.28060 D14 1.79913 0.00095 0.05098 -0.00143 0.04959 1.84871 D15 -2.46116 0.00018 0.04130 0.00020 0.04123 -2.41992 D16 2.85460 0.00052 0.03760 -0.00042 0.03710 2.89171 D17 -1.31172 0.00076 0.05188 -0.00246 0.04955 -1.26217 D18 0.71118 -0.00001 0.04220 -0.00083 0.04120 0.75238 D19 0.37794 -0.00050 0.01542 -0.00520 0.01025 0.38819 D20 2.50376 -0.00018 0.03255 -0.00572 0.02692 2.53068 D21 -1.78334 0.00104 0.06218 -0.00370 0.05834 -1.72500 D22 -1.73427 -0.00005 0.01224 -0.00369 0.00842 -1.72585 D23 0.39155 0.00027 0.02936 -0.00421 0.02509 0.41664 D24 2.38764 0.00150 0.05899 -0.00220 0.05651 2.44415 D25 2.53172 -0.00081 0.00305 -0.00369 -0.00051 2.53121 D26 -1.62565 -0.00049 0.02018 -0.00421 0.01617 -1.60948 D27 0.37044 0.00073 0.04981 -0.00220 0.04759 0.41802 D28 -0.23222 0.00005 -0.05871 0.00947 -0.04938 -0.28160 D29 2.93580 0.00000 -0.04720 0.00269 -0.04453 2.89127 D30 -2.37748 0.00032 -0.05304 0.00968 -0.04368 -2.42116 D31 0.79053 0.00027 -0.04153 0.00290 -0.03883 0.75171 D32 1.93385 -0.00082 -0.09402 0.00731 -0.08669 1.84716 D33 -1.18132 -0.00087 -0.08252 0.00054 -0.08184 -1.26316 Item Value Threshold Converged? Maximum Force 0.004713 0.000450 NO RMS Force 0.000974 0.000300 NO Maximum Displacement 0.121063 0.001800 NO RMS Displacement 0.029704 0.001200 NO Predicted change in Energy=-5.047397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756731 -0.979298 0.047775 2 6 0 0.686519 -0.970248 -0.082722 3 6 0 1.358384 0.189961 -0.153271 4 6 0 0.687571 1.510157 -0.071626 5 6 0 -0.817977 1.477835 -0.286455 6 6 0 -1.456754 0.163751 -0.031776 7 1 0 -1.245073 -1.950956 0.212744 8 1 0 1.198646 -1.942797 -0.120563 9 1 0 2.454514 0.216503 -0.246170 10 1 0 0.909057 1.943930 0.943642 11 1 0 -1.295408 2.253797 0.371023 12 1 0 -2.553352 0.176302 0.058973 13 1 0 1.146519 2.205437 -0.825714 14 1 0 -1.048164 1.768820 -1.349676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449166 0.000000 3 C 2.425138 1.342559 0.000000 4 C 2.880565 2.480431 1.483096 0.000000 5 C 2.480517 2.880647 2.532371 1.521142 0.000000 6 C 1.342729 2.425319 2.817880 2.532297 1.483143 7 H 1.099914 2.186352 3.390498 3.974328 3.491163 8 H 2.186359 1.099798 2.138981 3.490914 3.974294 9 H 3.439250 2.135626 1.100380 2.196837 3.507389 10 H 3.481765 3.097641 2.116960 1.126047 2.170951 11 H 3.293564 3.811612 3.402486 2.163595 1.123536 12 H 2.136208 3.439684 3.917513 3.507108 2.196551 13 H 3.811546 3.293724 2.135231 1.123698 2.163203 14 H 3.096765 3.480919 3.116994 2.170967 1.126098 6 7 8 9 10 6 C 0.000000 7 H 2.139296 0.000000 8 H 3.390661 2.466358 0.000000 9 H 3.917495 4.312241 2.501111 0.000000 10 H 3.117296 4.510501 4.040178 2.605397 0.000000 11 H 2.134612 4.208031 4.906461 4.312007 2.298602 12 H 1.100418 2.502093 4.312807 5.017315 3.986906 13 H 3.402330 4.906497 4.208064 2.450016 1.804271 14 H 2.116614 4.039389 4.509432 3.987000 3.020047 11 12 13 14 11 H 0.000000 12 H 2.448629 0.000000 13 H 2.719839 4.311509 0.000000 14 H 1.804754 2.604995 2.298218 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.272472 0.724653 -0.051696 2 6 0 1.274685 -0.720804 0.051895 3 6 0 0.121653 -1.408312 0.034154 4 6 0 -1.199458 -0.752611 -0.121715 5 6 0 -1.201846 0.748899 0.121870 6 6 0 0.117190 1.408726 -0.034608 7 1 0 2.246049 1.228114 -0.143818 8 1 0 2.249609 -1.221373 0.144142 9 1 0 0.104114 -2.506247 0.105344 10 1 0 -1.562956 -0.960288 -1.167049 11 1 0 -1.939697 1.228933 -0.576327 12 1 0 0.095577 2.506599 -0.106206 13 1 0 -1.936133 -1.234358 0.576803 14 1 0 -1.564742 0.955321 1.167716 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1463928 5.0318219 2.6490531 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.6976442356 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.277218127038E-01 A.U. after 15 cycles Convg = 0.7209D-08 -V/T = 1.0014 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 -0.000136358 0.000044447 -0.000040021 2 6 -0.000073155 -0.000051800 0.000074825 3 6 -0.000106349 0.000161634 -0.000150041 4 6 -0.000290981 -0.000033367 0.000132340 5 6 0.000285603 -0.000270400 -0.000151485 6 6 0.000226364 -0.000025955 0.000078102 7 1 0.000023228 0.000082360 0.000020603 8 1 -0.000005973 -0.000007918 -0.000029462 9 1 0.000038151 0.000050044 0.000008225 10 1 0.000053411 -0.000031707 0.000023873 11 1 -0.000000205 0.000105062 -0.000038408 12 1 0.000002108 -0.000031703 -0.000002570 13 1 0.000031715 -0.000016113 0.000042724 14 1 -0.000047560 0.000025414 0.000031296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290981 RMS 0.000106052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000211367 RMS 0.000054921 Search for a local minimum. Step number 33 out of a maximum of 82 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 14 30 31 32 33 DE= -4.85D-04 DEPred=-5.05D-04 R= 9.61D-01 SS= 1.41D+00 RLast= 2.51D-01 DXNew= 2.1213D-01 7.5191D-01 Trust test= 9.61D-01 RLast= 2.51D-01 DXMaxT set to 2.12D-01 ITU= 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 -1 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00585 0.01635 0.02044 0.02105 Eigenvalues --- 0.02191 0.02340 0.03578 0.04017 0.04511 Eigenvalues --- 0.05011 0.06197 0.09534 0.10384 0.11384 Eigenvalues --- 0.14856 0.15939 0.16080 0.16215 0.18875 Eigenvalues --- 0.21601 0.21740 0.22446 0.31763 0.33159 Eigenvalues --- 0.33456 0.33742 0.34229 0.36485 0.36834 Eigenvalues --- 0.37740 0.43319 0.47339 0.50856 0.62143 Eigenvalues --- 0.79186 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 RFO step: Lambda=-7.98598109D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73484 0.00847 0.25481 0.00188 Iteration 1 RMS(Cart)= 0.01621168 RMS(Int)= 0.00017655 Iteration 2 RMS(Cart)= 0.00016454 RMS(Int)= 0.00008708 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008708 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73853 -0.00007 0.00033 0.00013 0.00038 2.73891 R2 2.53739 -0.00021 0.00030 -0.00024 0.00002 2.53741 R3 2.07854 -0.00008 -0.00034 0.00011 -0.00023 2.07831 R4 2.53707 0.00007 0.00015 0.00019 0.00031 2.53738 R5 2.07832 0.00001 -0.00013 0.00005 -0.00007 2.07824 R6 2.80265 -0.00016 -0.00035 0.00054 0.00023 2.80287 R7 2.07942 0.00004 0.00009 -0.00024 -0.00014 2.07927 R8 2.87454 -0.00019 -0.00105 0.00012 -0.00082 2.87372 R9 2.12792 0.00002 0.00033 -0.00029 0.00003 2.12796 R10 4.08860 -0.00008 -0.00152 0.00097 -0.00058 4.08802 R11 2.12348 -0.00003 -0.00028 -0.00011 -0.00039 2.12309 R12 2.80273 -0.00008 0.00013 0.00010 0.00027 2.80300 R13 2.12318 0.00011 -0.00017 0.00003 -0.00011 2.12306 R14 2.12802 -0.00001 0.00007 -0.00013 -0.00006 2.12796 R15 2.07949 0.00000 -0.00020 -0.00001 -0.00022 2.07927 A1 2.10431 -0.00005 -0.00050 -0.00023 -0.00065 2.10366 A2 2.05013 0.00004 -0.00010 0.00044 0.00029 2.05043 A3 2.12874 0.00001 0.00060 -0.00021 0.00035 2.12909 A4 2.10426 -0.00004 -0.00083 0.00018 -0.00056 2.10370 A5 2.05029 0.00002 0.00025 -0.00004 0.00017 2.05046 A6 2.12863 0.00003 0.00058 -0.00014 0.00040 2.12903 A7 2.14125 0.00002 -0.00202 -0.00030 -0.00212 2.13914 A8 2.12208 0.00004 0.00078 0.00018 0.00085 2.12294 A9 2.01943 -0.00006 0.00116 0.00012 0.00118 2.02061 A10 2.00532 -0.00002 -0.00341 -0.00051 -0.00355 2.00177 A11 1.87924 -0.00002 -0.00028 0.00041 0.00001 1.87925 A12 1.90615 -0.00004 0.00218 -0.00015 0.00191 1.90806 A13 1.90731 0.00007 0.00085 0.00010 0.00088 1.90819 A14 1.89928 0.00002 0.00080 -0.00022 0.00045 1.89974 A15 1.86123 -0.00002 0.00007 0.00045 0.00057 1.86180 A16 2.00518 -0.00001 -0.00360 -0.00016 -0.00342 2.00176 A17 1.89997 0.00000 -0.00034 0.00060 0.00015 1.90012 A18 1.90728 0.00005 0.00122 -0.00030 0.00085 1.90812 A19 1.90542 0.00000 0.00229 0.00014 0.00232 1.90774 A20 1.87867 0.00001 0.00014 0.00039 0.00042 1.87909 A21 1.86209 -0.00005 0.00057 -0.00072 -0.00011 1.86198 A22 2.14110 0.00008 -0.00213 -0.00011 -0.00204 2.13906 A23 2.12276 -0.00007 0.00126 -0.00071 0.00046 2.12322 A24 2.01889 -0.00001 0.00074 0.00087 0.00152 2.02042 D1 0.11492 0.00002 0.00818 0.00215 0.01036 0.12528 D2 -3.02687 0.00002 0.00915 0.00171 0.01087 -3.01600 D3 -3.02643 0.00001 0.00830 0.00259 0.01090 -3.01554 D4 0.11496 0.00002 0.00927 0.00214 0.01141 0.12637 D5 0.02679 0.00000 0.00195 0.00012 0.00206 0.02885 D6 3.13528 -0.00002 -0.00208 0.00197 -0.00014 3.13514 D7 -3.11505 0.00000 0.00182 -0.00033 0.00150 -3.11355 D8 -0.00656 -0.00002 -0.00220 0.00151 -0.00070 -0.00726 D9 0.02571 0.00002 0.00397 -0.00148 0.00250 0.02821 D10 3.13482 -0.00001 0.00135 -0.00174 -0.00041 3.13441 D11 -3.11568 0.00001 0.00297 -0.00102 0.00197 -3.11371 D12 -0.00657 -0.00002 0.00034 -0.00128 -0.00094 -0.00751 D13 -0.28060 -0.00006 -0.02405 -0.00121 -0.02529 -0.30589 D14 1.84871 0.00000 -0.02541 -0.00111 -0.02651 1.82220 D15 -2.41992 -0.00004 -0.02435 -0.00044 -0.02484 -2.44477 D16 2.89171 -0.00003 -0.02157 -0.00096 -0.02254 2.86917 D17 -1.26217 0.00003 -0.02293 -0.00086 -0.02376 -1.28593 D18 0.75238 -0.00002 -0.02186 -0.00019 -0.02209 0.73029 D19 0.38819 0.00006 0.03157 0.00322 0.03480 0.42299 D20 2.53068 0.00006 0.03178 0.00374 0.03554 2.56623 D21 -1.72500 0.00002 0.03295 0.00305 0.03597 -1.68903 D22 -1.72585 0.00005 0.03363 0.00296 0.03657 -1.68928 D23 0.41664 0.00004 0.03384 0.00348 0.03731 0.45395 D24 2.44415 0.00001 0.03501 0.00279 0.03773 2.48188 D25 2.53121 0.00002 0.03263 0.00249 0.03515 2.56636 D26 -1.60948 0.00001 0.03283 0.00301 0.03589 -1.57359 D27 0.41802 -0.00002 0.03400 0.00232 0.03631 0.45434 D28 -0.28160 -0.00005 -0.02204 -0.00282 -0.02490 -0.30650 D29 2.89127 -0.00003 -0.01826 -0.00454 -0.02281 2.86846 D30 -2.42116 -0.00004 -0.02080 -0.00359 -0.02447 -2.44563 D31 0.75171 -0.00003 -0.01702 -0.00531 -0.02237 0.72933 D32 1.84716 0.00001 -0.02274 -0.00303 -0.02577 1.82139 D33 -1.26316 0.00003 -0.01896 -0.00474 -0.02368 -1.28684 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.054469 0.001800 NO RMS Displacement 0.016234 0.001200 NO Predicted change in Energy=-7.436196D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756265 -0.977372 0.054383 2 6 0 0.685920 -0.969182 -0.089509 3 6 0 1.357791 0.191181 -0.160555 4 6 0 0.686018 1.509921 -0.062681 5 6 0 -0.816404 1.476364 -0.295388 6 6 0 -1.456194 0.165758 -0.024999 7 1 0 -1.243301 -1.947751 0.229609 8 1 0 1.196708 -1.941948 -0.137397 9 1 0 2.452961 0.218598 -0.263134 10 1 0 0.895173 1.924833 0.963051 11 1 0 -1.300522 2.264598 0.342199 12 1 0 -2.551803 0.180108 0.075517 13 1 0 1.151505 2.219806 -0.798631 14 1 0 -1.033835 1.748280 -1.366280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449368 0.000000 3 C 2.425067 1.342722 0.000000 4 C 2.877588 2.479248 1.483217 0.000000 5 C 2.479270 2.877509 2.529229 1.520707 0.000000 6 C 1.342739 2.425057 2.817363 2.529282 1.483284 7 H 1.099792 2.186624 3.390124 3.970289 3.490333 8 H 2.186616 1.099760 2.139328 3.490241 3.970194 9 H 3.439520 2.136212 1.100305 2.197677 3.503107 10 H 3.460595 3.086583 2.117087 1.126066 2.171241 11 H 3.299913 3.819641 3.408585 2.163286 1.123477 12 H 2.136390 3.439615 3.916731 3.502997 2.197604 13 H 3.819577 3.299889 2.136589 1.123493 2.163012 14 H 3.086180 3.460101 3.098097 2.171194 1.126066 6 7 8 9 10 6 C 0.000000 7 H 2.139408 0.000000 8 H 3.390125 2.467462 0.000000 9 H 3.916758 4.312565 2.502387 0.000000 10 H 3.098308 4.484184 4.031613 2.615621 0.000000 11 H 2.136399 4.214241 4.915404 4.317543 2.306940 12 H 1.100304 2.502739 4.312747 5.016356 3.964016 13 H 3.408477 4.915374 4.214198 2.446503 1.804505 14 H 2.117026 4.031300 4.483665 3.964165 3.029526 11 12 13 14 11 H 0.000000 12 H 2.445797 0.000000 13 H 2.704799 4.317290 0.000000 14 H 1.804608 2.615754 2.306572 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.272659 0.722425 -0.056265 2 6 0 1.272536 -0.722555 0.056438 3 6 0 0.118225 -1.408189 0.037093 4 6 0 -1.199333 -0.748591 -0.132918 5 6 0 -1.199236 0.748683 0.133015 6 6 0 0.118399 1.408191 -0.037332 7 1 0 2.246448 1.223513 -0.157198 8 1 0 2.246203 -1.223828 0.157274 9 1 0 0.097418 -2.505563 0.114613 10 1 0 -1.543777 -0.939799 -1.187822 11 1 0 -1.949926 1.238102 -0.544580 12 1 0 0.097391 2.505512 -0.115523 13 1 0 -1.950103 -1.237554 0.544945 14 1 0 -1.543153 0.939834 1.188101 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1482914 5.0352932 2.6539422 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7238100009 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.277120682281E-01 A.U. after 10 cycles Convg = 0.6723D-08 -V/T = 1.0014 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 -0.000036832 -0.000011794 -0.000001496 2 6 0.000003449 -0.000020137 0.000021392 3 6 -0.000012860 0.000004564 -0.000034229 4 6 -0.000112671 0.000026097 0.000036112 5 6 0.000065859 -0.000062592 -0.000023434 6 6 0.000050269 0.000021090 0.000020550 7 1 0.000008793 0.000022787 0.000013364 8 1 -0.000003341 -0.000003184 -0.000021102 9 1 0.000013051 0.000021304 0.000001856 10 1 0.000021821 -0.000011255 0.000012305 11 1 0.000017176 0.000022266 -0.000013719 12 1 -0.000009029 -0.000008171 -0.000014624 13 1 0.000018277 -0.000003081 0.000009364 14 1 -0.000023963 0.000002105 -0.000006341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112671 RMS 0.000029124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000042772 RMS 0.000013278 Search for a local minimum. Step number 34 out of a maximum of 82 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 14 29 30 31 32 33 34 DE= -9.74D-06 DEPred=-7.44D-06 R= 1.31D+00 SS= 1.41D+00 RLast= 1.39D-01 DXNew= 3.5676D-01 4.1668D-01 Trust test= 1.31D+00 RLast= 1.39D-01 DXMaxT set to 3.57D-01 ITU= 1 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 -1 1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00051 0.00608 0.01605 0.02053 0.02099 Eigenvalues --- 0.02214 0.02345 0.03590 0.04019 0.04569 Eigenvalues --- 0.05008 0.06192 0.09509 0.10441 0.11376 Eigenvalues --- 0.14824 0.15855 0.16048 0.16203 0.18985 Eigenvalues --- 0.21536 0.21682 0.22366 0.31677 0.33286 Eigenvalues --- 0.33506 0.33755 0.34230 0.36454 0.36852 Eigenvalues --- 0.37734 0.43102 0.47836 0.50619 0.61218 Eigenvalues --- 0.79519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-7.39106759D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29147 -0.29120 -0.00165 0.01854 -0.01715 Iteration 1 RMS(Cart)= 0.00667478 RMS(Int)= 0.00003400 Iteration 2 RMS(Cart)= 0.00002777 RMS(Int)= 0.00002215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002215 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73891 0.00000 0.00018 0.00002 0.00022 2.73913 R2 2.53741 -0.00002 0.00004 0.00002 0.00007 2.53748 R3 2.07831 -0.00002 -0.00007 -0.00003 -0.00011 2.07820 R4 2.53738 0.00002 0.00012 0.00001 0.00014 2.53751 R5 2.07824 0.00000 -0.00002 0.00000 -0.00003 2.07822 R6 2.80287 0.00000 0.00008 0.00012 0.00019 2.80307 R7 2.07927 0.00001 -0.00006 0.00002 -0.00004 2.07924 R8 2.87372 -0.00004 -0.00031 0.00003 -0.00031 2.87341 R9 2.12796 0.00001 0.00004 0.00001 0.00005 2.12801 R10 4.08802 -0.00003 -0.00047 -0.00001 -0.00047 4.08755 R11 2.12309 0.00000 -0.00016 0.00002 -0.00014 2.12295 R12 2.80300 -0.00002 0.00012 0.00000 0.00011 2.80312 R13 2.12306 0.00002 -0.00017 0.00004 -0.00013 2.12293 R14 2.12796 0.00001 0.00000 0.00002 0.00002 2.12798 R15 2.07927 0.00001 -0.00008 0.00001 -0.00007 2.07920 A1 2.10366 -0.00001 -0.00024 0.00002 -0.00025 2.10342 A2 2.05043 0.00001 0.00008 -0.00001 0.00008 2.05051 A3 2.12909 0.00000 0.00016 -0.00001 0.00016 2.12925 A4 2.10370 -0.00002 -0.00023 -0.00004 -0.00029 2.10341 A5 2.05046 0.00001 0.00005 0.00001 0.00007 2.05053 A6 2.12903 0.00001 0.00018 0.00003 0.00022 2.12925 A7 2.13914 0.00001 -0.00087 0.00000 -0.00093 2.13820 A8 2.12294 0.00002 0.00037 0.00006 0.00046 2.12340 A9 2.02061 -0.00002 0.00047 -0.00005 0.00045 2.02106 A10 2.00177 0.00000 -0.00144 0.00001 -0.00152 2.00025 A11 1.87925 -0.00001 -0.00007 -0.00006 -0.00010 1.87915 A12 1.90806 -0.00002 0.00087 -0.00014 0.00076 1.90882 A13 1.90819 0.00002 0.00033 0.00005 0.00039 1.90858 A14 1.89974 0.00001 0.00020 0.00010 0.00034 1.90008 A15 1.86180 -0.00001 0.00021 0.00004 0.00024 1.86204 A16 2.00176 0.00000 -0.00137 -0.00005 -0.00151 2.00026 A17 1.90012 0.00000 -0.00005 -0.00005 -0.00007 1.90005 A18 1.90812 0.00002 0.00032 0.00013 0.00047 1.90860 A19 1.90774 0.00001 0.00096 0.00004 0.00103 1.90877 A20 1.87909 -0.00001 0.00007 -0.00002 0.00007 1.87916 A21 1.86198 -0.00001 0.00019 -0.00006 0.00012 1.86209 A22 2.13906 0.00002 -0.00086 0.00004 -0.00087 2.13819 A23 2.12322 -0.00002 0.00028 -0.00004 0.00026 2.12348 A24 2.02042 0.00000 0.00055 0.00000 0.00058 2.02099 D1 0.12528 0.00001 0.00422 0.00027 0.00449 0.12977 D2 -3.01600 0.00001 0.00451 0.00052 0.00503 -3.01097 D3 -3.01554 0.00001 0.00426 0.00023 0.00449 -3.01104 D4 0.12637 0.00001 0.00455 0.00048 0.00503 0.13141 D5 0.02885 0.00000 0.00061 -0.00020 0.00041 0.02926 D6 3.13514 -0.00001 -0.00032 -0.00042 -0.00074 3.13440 D7 -3.11355 0.00000 0.00057 -0.00016 0.00040 -3.11315 D8 -0.00726 -0.00001 -0.00037 -0.00038 -0.00075 -0.00801 D9 0.02821 0.00000 0.00124 -0.00019 0.00106 0.02927 D10 3.13441 0.00000 0.00008 0.00000 0.00008 3.13449 D11 -3.11371 0.00000 0.00094 -0.00045 0.00049 -3.11322 D12 -0.00751 -0.00001 -0.00022 -0.00026 -0.00048 -0.00799 D13 -0.30589 -0.00002 -0.01052 0.00004 -0.01047 -0.31636 D14 1.82220 0.00001 -0.01110 0.00006 -0.01104 1.81116 D15 -2.44477 -0.00001 -0.01044 0.00001 -0.01042 -2.45518 D16 2.86917 -0.00001 -0.00942 -0.00014 -0.00955 2.85961 D17 -1.28593 0.00001 -0.01000 -0.00012 -0.01012 -1.29605 D18 0.73029 -0.00001 -0.00934 -0.00018 -0.00950 0.72079 D19 0.42299 0.00002 0.01417 0.00002 0.01419 0.43718 D20 2.56623 0.00002 0.01442 0.00001 0.01442 2.58065 D21 -1.68903 0.00001 0.01479 -0.00002 0.01478 -1.67425 D22 -1.68928 0.00001 0.01501 0.00005 0.01507 -1.67422 D23 0.45395 0.00001 0.01525 0.00004 0.01530 0.46925 D24 2.48188 0.00001 0.01563 0.00002 0.01566 2.49754 D25 2.56636 0.00000 0.01446 -0.00007 0.01438 2.58073 D26 -1.57359 0.00000 0.01471 -0.00009 0.01461 -1.55899 D27 0.45434 0.00000 0.01508 -0.00011 0.01497 0.46930 D28 -0.30650 -0.00001 -0.00992 0.00006 -0.00985 -0.31636 D29 2.86846 -0.00001 -0.00903 0.00027 -0.00876 2.85970 D30 -2.44563 -0.00001 -0.00962 0.00012 -0.00949 -2.45511 D31 0.72933 0.00000 -0.00873 0.00033 -0.00839 0.72094 D32 1.82139 0.00001 -0.01037 0.00018 -0.01020 1.81119 D33 -1.28684 0.00001 -0.00949 0.00039 -0.00910 -1.29594 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.022198 0.001800 NO RMS Displacement 0.006679 0.001200 NO Predicted change in Energy=-9.102943D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756034 -0.976514 0.057333 2 6 0 0.685701 -0.968734 -0.092160 3 6 0 1.357552 0.191705 -0.163536 4 6 0 0.685321 1.509814 -0.058989 5 6 0 -0.815767 1.475773 -0.299038 6 6 0 -1.455977 0.166632 -0.022283 7 1 0 -1.242469 -1.946339 0.236888 8 1 0 1.195837 -1.941598 -0.144450 9 1 0 2.452278 0.219624 -0.270396 10 1 0 0.889406 1.916801 0.970960 11 1 0 -1.302367 2.268872 0.330453 12 1 0 -2.551218 0.181735 0.081665 13 1 0 1.153539 2.225619 -0.787318 14 1 0 -1.028050 1.739805 -1.372945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449485 0.000000 3 C 2.425028 1.342795 0.000000 4 C 2.876258 2.478770 1.483318 0.000000 5 C 2.478766 2.876251 2.527945 1.520542 0.000000 6 C 1.342775 2.425020 2.817184 2.527972 1.483345 7 H 1.099736 2.186738 3.389938 3.968489 3.490006 8 H 2.186757 1.099744 2.139509 3.490011 3.968485 9 H 3.439683 2.136529 1.100284 2.198049 3.501264 10 H 3.451588 3.081888 2.117120 1.126093 2.171409 11 H 3.302364 3.822710 3.410838 2.163039 1.123408 12 H 2.136543 3.439685 3.916465 3.501251 2.198013 13 H 3.822769 3.302425 2.137178 1.123418 2.163065 14 H 3.081895 3.451599 3.090368 2.171409 1.126078 6 7 8 9 10 6 C 0.000000 7 H 2.139486 0.000000 8 H 3.389938 2.467951 0.000000 9 H 3.916481 4.312759 2.503075 0.000000 10 H 3.090379 4.472986 4.028062 2.619913 0.000000 11 H 2.137155 4.216674 4.918802 4.319467 2.310427 12 H 1.100266 2.503120 4.312782 5.016009 3.954642 13 H 3.410906 4.918850 4.216725 2.444984 1.804626 14 H 2.117140 4.028050 4.472986 3.954649 3.033456 11 12 13 14 11 H 0.000000 12 H 2.444926 0.000000 13 H 2.698658 4.319469 0.000000 14 H 1.804640 2.619831 2.310477 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.272272 -0.722240 0.058283 2 6 0 1.272094 0.722552 -0.058267 3 6 0 0.117645 1.408081 -0.038337 4 6 0 -1.198803 0.747579 0.137545 5 6 0 -1.198613 -0.747870 -0.137554 6 6 0 0.118020 -1.408059 0.038342 7 1 0 2.245834 -1.222887 0.162912 8 1 0 2.245528 1.223455 -0.162957 9 1 0 0.095983 2.505208 -0.118754 10 1 0 -1.535074 0.932221 1.196278 11 1 0 -1.954648 -1.240411 0.531669 12 1 0 0.096560 -2.505179 0.118667 13 1 0 -1.955018 1.239947 -0.531620 14 1 0 -1.534850 -0.932611 -1.196264 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489362 5.0367060 2.6560114 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7342933969 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.277113141690E-01 A.U. after 15 cycles Convg = 0.2766D-08 -V/T = 1.0014 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 0.000001520 -0.000005124 0.000000443 2 6 0.000011030 0.000015126 -0.000003468 3 6 0.000013176 -0.000038267 0.000001434 4 6 -0.000010680 0.000020640 0.000000250 5 6 0.000009417 0.000003978 0.000010042 6 6 -0.000003891 0.000001904 -0.000011817 7 1 -0.000001133 -0.000002429 0.000008885 8 1 -0.000002537 0.000002957 -0.000005395 9 1 -0.000007751 0.000001665 0.000005590 10 1 -0.000002068 0.000001439 -0.000006157 11 1 -0.000001916 0.000003508 0.000002425 12 1 -0.000003482 -0.000004694 -0.000000853 13 1 -0.000001838 -0.000004734 -0.000001961 14 1 0.000000155 0.000004030 0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038267 RMS 0.000008873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000022487 RMS 0.000004410 Search for a local minimum. Step number 35 out of a maximum of 82 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 14 29 31 32 33 34 35 DE= -7.54D-07 DEPred=-9.10D-07 R= 8.28D-01 Trust test= 8.28D-01 RLast= 5.68D-02 DXMaxT set to 3.57D-01 ITU= 0 1 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 -1 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00061 0.00598 0.01585 0.02030 0.02080 Eigenvalues --- 0.02214 0.02341 0.03598 0.04027 0.04509 Eigenvalues --- 0.05021 0.06178 0.09448 0.10436 0.11355 Eigenvalues --- 0.14798 0.15743 0.16041 0.16203 0.18745 Eigenvalues --- 0.21533 0.21676 0.22334 0.31402 0.33117 Eigenvalues --- 0.33440 0.33761 0.34256 0.36454 0.36883 Eigenvalues --- 0.37761 0.42778 0.47619 0.50460 0.61784 Eigenvalues --- 0.78969 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-3.23244202D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04934 -0.08170 0.04561 -0.00005 -0.01320 Iteration 1 RMS(Cart)= 0.00100646 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73913 0.00000 -0.00002 -0.00001 -0.00003 2.73910 R2 2.53748 0.00001 -0.00001 0.00001 0.00000 2.53747 R3 2.07820 0.00000 0.00002 -0.00001 0.00001 2.07821 R4 2.53751 -0.00002 -0.00001 -0.00003 -0.00004 2.53747 R5 2.07822 0.00000 0.00001 -0.00001 0.00000 2.07821 R6 2.80307 0.00002 0.00002 0.00000 0.00002 2.80308 R7 2.07924 -0.00001 0.00000 -0.00001 -0.00001 2.07923 R8 2.87341 -0.00001 0.00007 -0.00006 0.00000 2.87341 R9 2.12801 -0.00001 -0.00001 -0.00001 -0.00002 2.12799 R10 4.08755 0.00000 0.00009 -0.00008 0.00001 4.08756 R11 2.12295 0.00000 0.00002 0.00000 0.00001 2.12297 R12 2.80312 0.00001 -0.00001 0.00000 -0.00002 2.80310 R13 2.12293 0.00000 0.00002 0.00002 0.00004 2.12297 R14 2.12798 0.00000 0.00000 0.00000 0.00000 2.12798 R15 2.07920 0.00000 0.00001 0.00001 0.00002 2.07922 A1 2.10342 0.00000 0.00003 -0.00001 0.00003 2.10345 A2 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A3 2.12925 0.00000 -0.00004 0.00001 -0.00003 2.12923 A4 2.10341 0.00000 0.00005 -0.00001 0.00004 2.10345 A5 2.05053 0.00000 -0.00001 0.00000 -0.00002 2.05051 A6 2.12925 0.00000 -0.00003 0.00001 -0.00002 2.12923 A7 2.13820 0.00000 0.00013 0.00001 0.00014 2.13834 A8 2.12340 0.00000 -0.00005 0.00002 -0.00003 2.12337 A9 2.02106 0.00000 -0.00007 -0.00003 -0.00011 2.02095 A10 2.00025 0.00000 0.00022 0.00002 0.00024 2.00049 A11 1.87915 0.00000 0.00001 0.00001 0.00002 1.87917 A12 1.90882 0.00000 -0.00013 -0.00005 -0.00018 1.90864 A13 1.90858 0.00000 -0.00006 0.00003 -0.00003 1.90855 A14 1.90008 0.00000 -0.00004 0.00000 -0.00004 1.90003 A15 1.86204 0.00000 -0.00001 -0.00001 -0.00002 1.86202 A16 2.00026 0.00000 0.00022 0.00001 0.00023 2.00049 A17 1.90005 0.00000 0.00002 -0.00003 -0.00001 1.90004 A18 1.90860 0.00000 -0.00006 0.00002 -0.00005 1.90855 A19 1.90877 0.00000 -0.00015 0.00002 -0.00014 1.90863 A20 1.87916 0.00000 -0.00001 0.00002 0.00001 1.87917 A21 1.86209 0.00000 -0.00004 -0.00003 -0.00006 1.86203 A22 2.13819 0.00000 0.00014 0.00001 0.00015 2.13833 A23 2.12348 0.00000 -0.00007 -0.00001 -0.00008 2.12339 A24 2.02099 0.00001 -0.00006 0.00001 -0.00005 2.02094 D1 0.12977 0.00000 -0.00054 0.00003 -0.00051 0.12926 D2 -3.01097 0.00000 -0.00058 0.00005 -0.00053 -3.01150 D3 -3.01104 0.00000 -0.00057 0.00014 -0.00043 -3.01147 D4 0.13141 0.00000 -0.00061 0.00016 -0.00045 0.13096 D5 0.02926 0.00000 -0.00016 -0.00007 -0.00023 0.02903 D6 3.13440 0.00000 0.00006 -0.00007 0.00000 3.13440 D7 -3.11315 0.00000 -0.00013 -0.00019 -0.00032 -3.11347 D8 -0.00801 0.00000 0.00009 -0.00018 -0.00009 -0.00810 D9 0.02927 0.00000 -0.00022 -0.00003 -0.00025 0.02902 D10 3.13449 0.00000 -0.00004 -0.00009 -0.00012 3.13437 D11 -3.11322 0.00000 -0.00018 -0.00004 -0.00022 -3.11344 D12 -0.00799 0.00000 0.00000 -0.00010 -0.00010 -0.00809 D13 -0.31636 0.00000 0.00154 0.00005 0.00159 -0.31477 D14 1.81116 0.00000 0.00162 0.00010 0.00172 1.81289 D15 -2.45518 0.00000 0.00154 0.00007 0.00162 -2.45357 D16 2.85961 0.00000 0.00137 0.00010 0.00147 2.86108 D17 -1.29605 0.00000 0.00145 0.00016 0.00161 -1.29445 D18 0.72079 0.00000 0.00137 0.00013 0.00150 0.72229 D19 0.43718 0.00000 -0.00208 -0.00008 -0.00215 0.43503 D20 2.58065 0.00000 -0.00211 -0.00008 -0.00218 2.57847 D21 -1.67425 0.00000 -0.00217 -0.00011 -0.00229 -1.67653 D22 -1.67422 0.00000 -0.00220 -0.00012 -0.00232 -1.67653 D23 0.46925 0.00000 -0.00223 -0.00012 -0.00235 0.46690 D24 2.49754 0.00000 -0.00230 -0.00016 -0.00245 2.49509 D25 2.58073 0.00000 -0.00213 -0.00013 -0.00225 2.57848 D26 -1.55899 0.00000 -0.00216 -0.00012 -0.00228 -1.56127 D27 0.46930 0.00000 -0.00223 -0.00016 -0.00239 0.46691 D28 -0.31636 0.00000 0.00149 0.00009 0.00158 -0.31478 D29 2.85970 0.00000 0.00127 0.00009 0.00136 2.86106 D30 -2.45511 0.00000 0.00142 0.00012 0.00154 -2.45357 D31 0.72094 0.00000 0.00121 0.00011 0.00132 0.72226 D32 1.81119 0.00000 0.00155 0.00013 0.00168 1.81287 D33 -1.29594 0.00000 0.00134 0.00013 0.00146 -1.29447 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003379 0.001800 NO RMS Displacement 0.001006 0.001200 YES Predicted change in Energy=-3.000338D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756063 -0.976648 0.056919 2 6 0 0.685737 -0.968812 -0.091793 3 6 0 1.357589 0.191607 -0.163075 4 6 0 0.685407 1.509830 -0.059526 5 6 0 -0.815856 1.475867 -0.298496 6 6 0 -1.456006 0.166492 -0.022750 7 1 0 -1.242578 -1.946524 0.236023 8 1 0 1.195948 -1.941663 -0.143561 9 1 0 2.452379 0.219499 -0.269234 10 1 0 0.890273 1.918024 0.969778 11 1 0 -1.302080 2.268233 0.332241 12 1 0 -2.551315 0.181431 0.080624 13 1 0 1.153247 2.224694 -0.789033 14 1 0 -1.028928 1.741164 -1.371934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449471 0.000000 3 C 2.425024 1.342773 0.000000 4 C 2.876451 2.478852 1.483327 0.000000 5 C 2.478855 2.876450 2.528146 1.520543 0.000000 6 C 1.342772 2.425025 2.817204 2.528153 1.483337 7 H 1.099742 2.186729 3.389948 3.968735 3.490066 8 H 2.186731 1.099742 2.139474 3.490059 3.968736 9 H 3.439658 2.136490 1.100279 2.197981 3.501525 10 H 3.452950 3.082627 2.117133 1.126082 2.171382 11 H 3.301998 3.822261 3.410505 2.163044 1.123426 12 H 2.136502 3.439665 3.916506 3.501522 2.197979 13 H 3.822263 3.301998 2.137059 1.123425 2.163038 14 H 3.082625 3.452942 3.091590 2.171376 1.126078 6 7 8 9 10 6 C 0.000000 7 H 2.139475 0.000000 8 H 3.389951 2.467897 0.000000 9 H 3.916508 4.312730 2.503005 0.000000 10 H 3.091602 4.474615 4.028665 2.619219 0.000000 11 H 2.137060 4.216275 4.918308 4.319148 2.309873 12 H 1.100278 2.503026 4.312745 5.016054 3.956119 13 H 3.410510 4.918310 4.216276 2.445147 1.804610 14 H 2.117140 4.028674 4.474616 3.956123 3.032858 11 12 13 14 11 H 0.000000 12 H 2.445126 0.000000 13 H 2.699589 4.319144 0.000000 14 H 1.804613 2.619227 2.309862 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.272255 0.722400 0.058019 2 6 0 -1.272242 -0.722418 -0.058025 3 6 0 -0.117900 -1.408084 -0.038144 4 6 0 1.198805 -0.747843 0.136866 5 6 0 1.198797 0.747858 -0.136868 6 6 0 -0.117925 1.408086 0.038145 7 1 0 -2.245779 1.223210 0.162295 8 1 0 -2.245758 -1.223250 -0.162279 9 1 0 -0.096441 -2.505246 -0.118073 10 1 0 1.536300 -0.933536 1.195013 11 1 0 1.954078 1.239841 0.533647 12 1 0 -0.096461 2.505246 0.118096 13 1 0 1.954099 -1.239809 -0.533645 14 1 0 1.536287 0.933549 -1.195012 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1488717 5.0364568 2.6557002 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7327167788 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.277112824338E-01 A.U. after 14 cycles Convg = 0.2746D-08 -V/T = 1.0014 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 -0.000002722 0.000001084 0.000001276 2 6 0.000001798 0.000001375 -0.000000063 3 6 0.000003332 -0.000005870 0.000000919 4 6 -0.000003027 0.000002665 0.000001132 5 6 0.000000364 -0.000003569 0.000001761 6 6 0.000000820 0.000001186 -0.000001207 7 1 -0.000000001 -0.000000386 0.000002468 8 1 -0.000000425 -0.000000807 -0.000003344 9 1 0.000000030 0.000001460 0.000001179 10 1 0.000000739 0.000000431 -0.000000724 11 1 -0.000000763 0.000000974 0.000000050 12 1 -0.000000124 -0.000000491 -0.000001740 13 1 0.000001663 0.000001055 -0.000000896 14 1 -0.000001684 0.000000893 -0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005870 RMS 0.000001797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000004358 RMS 0.000000974 Search for a local minimum. Step number 36 out of a maximum of 82 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 14 29 30 31 32 33 34 35 36 DE= -3.17D-08 DEPred=-3.00D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 8.80D-03 DXMaxT set to 3.57D-01 ITU= 0 0 1 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00064 0.00627 0.01459 0.01903 0.02097 Eigenvalues --- 0.02243 0.02346 0.03607 0.04043 0.04537 Eigenvalues --- 0.05010 0.06170 0.09456 0.10593 0.11369 Eigenvalues --- 0.14664 0.15639 0.16041 0.16204 0.18979 Eigenvalues --- 0.21530 0.21634 0.22305 0.31742 0.33250 Eigenvalues --- 0.33477 0.33787 0.34290 0.36427 0.36903 Eigenvalues --- 0.37817 0.42465 0.47990 0.50092 0.61110 Eigenvalues --- 0.79390 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-2.15142713D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.28845 -0.19861 -0.11398 0.02407 0.00006 Iteration 1 RMS(Cart)= 0.00008581 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73910 0.00000 0.00000 0.00000 0.00000 2.73911 R2 2.53747 0.00000 0.00000 -0.00001 0.00000 2.53747 R3 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R4 2.53747 0.00000 -0.00001 0.00001 0.00000 2.53747 R5 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R6 2.80308 0.00000 0.00002 0.00000 0.00001 2.80310 R7 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 R8 2.87341 0.00000 -0.00001 0.00001 0.00001 2.87342 R9 2.12799 0.00000 0.00000 0.00000 0.00000 2.12798 R10 4.08756 0.00000 -0.00002 0.00003 0.00001 4.08757 R11 2.12297 0.00000 0.00000 0.00001 0.00001 2.12297 R12 2.80310 0.00000 0.00000 -0.00001 -0.00001 2.80309 R13 2.12297 0.00000 0.00000 0.00000 0.00001 2.12297 R14 2.12798 0.00000 0.00000 0.00000 0.00000 2.12798 R15 2.07922 0.00000 0.00001 0.00000 0.00000 2.07923 A1 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A2 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A3 2.12923 0.00000 0.00000 0.00000 0.00000 2.12923 A4 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A5 2.05051 0.00000 0.00000 0.00000 -0.00001 2.05051 A6 2.12923 0.00000 0.00000 0.00000 0.00000 2.12923 A7 2.13834 0.00000 0.00001 0.00000 0.00001 2.13835 A8 2.12337 0.00000 0.00001 0.00000 0.00002 2.12338 A9 2.02095 0.00000 -0.00002 0.00000 -0.00002 2.02093 A10 2.00049 0.00000 0.00002 0.00000 0.00002 2.00051 A11 1.87917 0.00000 0.00000 0.00001 0.00000 1.87917 A12 1.90864 0.00000 -0.00003 0.00000 -0.00003 1.90861 A13 1.90855 0.00000 0.00001 0.00000 0.00000 1.90856 A14 1.90003 0.00000 0.00001 0.00000 0.00001 1.90004 A15 1.86202 0.00000 0.00000 -0.00001 0.00000 1.86202 A16 2.00049 0.00000 0.00001 0.00000 0.00002 2.00051 A17 1.90004 0.00000 -0.00001 0.00001 0.00000 1.90004 A18 1.90855 0.00000 0.00001 0.00000 0.00001 1.90856 A19 1.90863 0.00000 -0.00001 -0.00001 -0.00002 1.90861 A20 1.87917 0.00000 0.00000 0.00000 0.00000 1.87918 A21 1.86203 0.00000 -0.00001 -0.00001 -0.00002 1.86201 A22 2.13833 0.00000 0.00001 0.00000 0.00001 2.13835 A23 2.12339 0.00000 -0.00001 0.00000 -0.00001 2.12338 A24 2.02094 0.00000 0.00000 0.00000 0.00000 2.02093 D1 0.12926 0.00000 0.00001 0.00004 0.00005 0.12931 D2 -3.01150 0.00000 0.00004 0.00005 0.00008 -3.01142 D3 -3.01147 0.00000 0.00002 0.00003 0.00004 -3.01143 D4 0.13096 0.00000 0.00005 0.00003 0.00008 0.13104 D5 0.02903 0.00000 -0.00008 -0.00001 -0.00009 0.02894 D6 3.13440 0.00000 -0.00007 0.00000 -0.00007 3.13432 D7 -3.11347 0.00000 -0.00009 0.00000 -0.00009 -3.11356 D8 -0.00810 0.00000 -0.00008 0.00001 -0.00007 -0.00817 D9 0.02902 0.00000 -0.00003 -0.00005 -0.00008 0.02894 D10 3.13437 0.00000 -0.00001 -0.00003 -0.00004 3.13433 D11 -3.11344 0.00000 -0.00007 -0.00005 -0.00012 -3.11356 D12 -0.00809 0.00000 -0.00005 -0.00003 -0.00008 -0.00817 D13 -0.31477 0.00000 0.00013 0.00003 0.00015 -0.31462 D14 1.81289 0.00000 0.00014 0.00003 0.00017 1.81305 D15 -2.45357 0.00000 0.00013 0.00003 0.00015 -2.45341 D16 2.86108 0.00000 0.00011 0.00001 0.00012 2.86120 D17 -1.29445 0.00000 0.00012 0.00001 0.00013 -1.29432 D18 0.72229 0.00000 0.00011 0.00001 0.00011 0.72240 D19 0.43503 0.00000 -0.00019 0.00000 -0.00018 0.43485 D20 2.57847 0.00000 -0.00019 0.00000 -0.00019 2.57828 D21 -1.67653 0.00000 -0.00020 0.00000 -0.00021 -1.67674 D22 -1.67653 0.00000 -0.00020 0.00000 -0.00020 -1.67673 D23 0.46690 0.00000 -0.00020 0.00000 -0.00021 0.46670 D24 2.49509 0.00000 -0.00022 -0.00001 -0.00022 2.49486 D25 2.57848 0.00000 -0.00021 0.00001 -0.00020 2.57828 D26 -1.56127 0.00000 -0.00021 0.00000 -0.00021 -1.56148 D27 0.46691 0.00000 -0.00022 0.00000 -0.00023 0.46669 D28 -0.31478 0.00000 0.00017 -0.00001 0.00016 -0.31461 D29 2.86106 0.00000 0.00016 -0.00002 0.00014 2.86120 D30 -2.45357 0.00000 0.00019 -0.00002 0.00016 -2.45341 D31 0.72226 0.00000 0.00017 -0.00003 0.00014 0.72240 D32 1.81287 0.00000 0.00020 -0.00001 0.00019 1.81306 D33 -1.29447 0.00000 0.00018 -0.00001 0.00017 -1.29430 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000275 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-6.390242D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4495 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3428 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0997 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3428 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0997 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4833 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1003 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5205 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1261 -DE/DX = 0.0 ! ! R10 R(4,11) 2.163 -DE/DX = 0.0 ! ! R11 R(4,13) 1.1234 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4833 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1234 -DE/DX = 0.0 ! ! R14 R(5,14) 1.1261 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5186 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.4856 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.9958 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5185 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4858 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.9957 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.5179 -DE/DX = 0.0 ! ! A8 A(2,3,9) 121.6601 -DE/DX = 0.0 ! ! A9 A(4,3,9) 115.792 -DE/DX = 0.0 ! ! A10 A(3,4,5) 114.6196 -DE/DX = 0.0 ! ! A11 A(3,4,10) 107.6685 -DE/DX = 0.0 ! ! A12 A(3,4,13) 109.3571 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.3521 -DE/DX = 0.0 ! ! A14 A(5,4,13) 108.8638 -DE/DX = 0.0 ! ! A15 A(10,4,13) 106.6861 -DE/DX = 0.0 ! ! A16 A(4,5,6) 114.6195 -DE/DX = 0.0 ! ! A17 A(4,5,11) 108.8642 -DE/DX = 0.0 ! ! A18 A(4,5,14) 109.3519 -DE/DX = 0.0 ! ! A19 A(6,5,11) 109.3565 -DE/DX = 0.0 ! ! A20 A(6,5,14) 107.6686 -DE/DX = 0.0 ! ! A21 A(11,5,14) 106.6865 -DE/DX = 0.0 ! ! A22 A(1,6,5) 122.5176 -DE/DX = 0.0 ! ! A23 A(1,6,12) 121.6613 -DE/DX = 0.0 ! ! A24 A(5,6,12) 115.7911 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 7.406 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -172.5462 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -172.5445 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 7.5032 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.6632 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5877 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -178.3885 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.464 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6627 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 179.5863 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.3872 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.4637 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -18.035 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 103.8707 -DE/DX = 0.0 ! ! D15 D(2,3,4,13) -140.579 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 163.928 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -74.1663 -DE/DX = 0.0 ! ! D18 D(9,3,4,13) 41.3839 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 24.9254 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 147.7354 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -96.0583 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -96.0584 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 26.7516 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) 142.9579 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 147.736 -DE/DX = 0.0 ! ! D26 D(13,4,5,11) -89.4541 -DE/DX = 0.0 ! ! D27 D(13,4,5,14) 26.7522 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -18.0353 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 163.9267 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -140.5794 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 41.3826 -DE/DX = 0.0 ! ! D32 D(14,5,6,1) 103.8701 -DE/DX = 0.0 ! ! D33 D(14,5,6,12) -74.168 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756063 -0.976648 0.056919 2 6 0 0.685737 -0.968812 -0.091793 3 6 0 1.357589 0.191607 -0.163075 4 6 0 0.685407 1.509830 -0.059526 5 6 0 -0.815856 1.475867 -0.298496 6 6 0 -1.456006 0.166492 -0.022750 7 1 0 -1.242578 -1.946524 0.236023 8 1 0 1.195948 -1.941663 -0.143561 9 1 0 2.452379 0.219499 -0.269234 10 1 0 0.890273 1.918024 0.969778 11 1 0 -1.302080 2.268233 0.332241 12 1 0 -2.551315 0.181431 0.080624 13 1 0 1.153247 2.224694 -0.789033 14 1 0 -1.028928 1.741164 -1.371934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449471 0.000000 3 C 2.425024 1.342773 0.000000 4 C 2.876451 2.478852 1.483327 0.000000 5 C 2.478855 2.876450 2.528146 1.520543 0.000000 6 C 1.342772 2.425025 2.817204 2.528153 1.483337 7 H 1.099742 2.186729 3.389948 3.968735 3.490066 8 H 2.186731 1.099742 2.139474 3.490059 3.968736 9 H 3.439658 2.136490 1.100279 2.197981 3.501525 10 H 3.452950 3.082627 2.117133 1.126082 2.171382 11 H 3.301998 3.822261 3.410505 2.163044 1.123426 12 H 2.136502 3.439665 3.916506 3.501522 2.197979 13 H 3.822263 3.301998 2.137059 1.123425 2.163038 14 H 3.082625 3.452942 3.091590 2.171376 1.126078 6 7 8 9 10 6 C 0.000000 7 H 2.139475 0.000000 8 H 3.389951 2.467897 0.000000 9 H 3.916508 4.312730 2.503005 0.000000 10 H 3.091602 4.474615 4.028665 2.619219 0.000000 11 H 2.137060 4.216275 4.918308 4.319148 2.309873 12 H 1.100278 2.503026 4.312745 5.016054 3.956119 13 H 3.410510 4.918310 4.216276 2.445147 1.804610 14 H 2.117140 4.028674 4.474616 3.956123 3.032858 11 12 13 14 11 H 0.000000 12 H 2.445126 0.000000 13 H 2.699589 4.319144 0.000000 14 H 1.804613 2.619227 2.309862 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.272255 0.722400 0.058019 2 6 0 -1.272242 -0.722418 -0.058025 3 6 0 -0.117900 -1.408084 -0.038144 4 6 0 1.198805 -0.747843 0.136866 5 6 0 1.198797 0.747858 -0.136868 6 6 0 -0.117925 1.408086 0.038145 7 1 0 -2.245779 1.223210 0.162295 8 1 0 -2.245758 -1.223250 -0.162279 9 1 0 -0.096441 -2.505246 -0.118073 10 1 0 1.536300 -0.933536 1.195013 11 1 0 1.954078 1.239841 0.533647 12 1 0 -0.096461 2.505246 0.118096 13 1 0 1.954099 -1.239809 -0.533645 14 1 0 1.536287 0.933549 -1.195012 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1488717 5.0364568 2.6557002 ********************************************************************** 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) Virtual (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 -- -1.42071 -1.15737 -1.15729 -0.87772 -0.83006 Alpha occ. eigenvalues -- -0.63835 -0.61856 -0.56623 -0.54908 -0.51335 Alpha occ. eigenvalues -- -0.49094 -0.46148 -0.43088 -0.41918 -0.41668 Alpha occ. eigenvalues -- -0.32194 Alpha virt. eigenvalues -- 0.01680 0.08254 0.14003 0.14310 0.14806 Alpha virt. eigenvalues -- 0.15747 0.16060 0.16479 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18118 0.19182 0.19183 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140043 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140044 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154909 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.129145 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129146 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154910 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.872730 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872730 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877237 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.912185 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913750 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877236 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.913750 0.000000 14 H 0.000000 0.912185 Mulliken atomic charges: 1 1 C -0.140043 2 C -0.140044 3 C -0.154909 4 C -0.129145 5 C -0.129146 6 C -0.154910 7 H 0.127270 8 H 0.127270 9 H 0.122763 10 H 0.087815 11 H 0.086250 12 H 0.122764 13 H 0.086250 14 H 0.087815 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012773 2 C -0.012774 3 C -0.032146 4 C 0.044920 5 C 0.044919 6 C -0.032146 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4314 Y= 0.0000 Z= 0.0000 Tot= 0.4314 N-N= 1.317327167788D+02 E-N=-2.214841071103D+02 KE=-2.018626624274D+01 1|1|UNPC-CHWS-103|FOpt|RAM1|ZDO|C6H8|RAM209|20-Mar-2012|0||# opt am1 g eom=connectivity||cyclohexadiene opt A1||0,1|C,-0.7560633924,-0.976648 2804,0.0569193146|C,0.6857370754,-0.9688119837,-0.0917927579|C,1.35758 85046,0.1916073921,-0.1630745628|C,0.6854068363,1.5098296383,-0.059526 1905|C,-0.8158564332,1.4758666125,-0.2984957895|C,-1.4560060176,0.1664 922913,-0.0227504447|H,-1.2425776775,-1.9465241672,0.2360225181|H,1.19 59477356,-1.9416626392,-0.1435605873|H,2.4523788065,0.2194988336,-0.26 92338932|H,0.8902733744,1.9180236799,0.9697780382|H,-1.3020799336,2.26 82328366,0.3322411101|H,-2.551315129,0.1814314176,0.0806238521|H,1.153 2465339,2.2246940123,-0.7890326228|H,-1.0289282335,1.7411637264,-1.371 9339544||Version=IA32W-G09RevB.01|State=1-A|HF=0.0277113|RMSD=2.746e-0 09|RMSF=1.797e-006|Dipole=-0.0020622,0.1693543,-0.0110853|PG=C01 [X(C6 H8)]||@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 13:52:09 2012.