Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7788. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Nov-2017 ****************************************** %nprocshared=6 Will use up to 6 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\lqe_xy_2_min_pm6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=3900000,71=1,75=-5/1,2,3; 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=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=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=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.90561 -2.45229 0.19628 C -3.51045 -2.45229 0.19628 C -2.81291 -1.24454 0.19628 C -3.51056 -0.03603 0.19508 C -4.90539 -0.03611 0.1946 C -5.60299 -1.24431 0.1956 H -1.71323 -1.24446 0.19691 H -2.96036 0.91611 0.19502 H -5.45551 0.91617 0.19365 H -6.70259 -1.24413 0.19542 C -2.7409 -3.78622 0.19812 C -5.67554 -3.786 0.19691 H -1.6709 -3.78658 0.19812 H -3.27621 -4.71269 0.1994 H -5.1405 -4.71263 0.19735 H -6.74554 -3.78606 0.19691 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(1,12) 1.54 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,11) 1.54 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,7) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,8) 1.0997 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,9) 1.0998 estimate D2E/DX2 ! ! R12 R(6,10) 1.0996 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.07 estimate D2E/DX2 ! ! R15 R(12,15) 1.07 estimate D2E/DX2 ! ! R16 R(12,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,12) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,11) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,11) 120.0105 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,7) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,8) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.0113 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.984 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.008 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.992 estimate D2E/DX2 ! ! A19 A(2,11,13) 120.0 estimate D2E/DX2 ! ! A20 A(2,11,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,11,14) 120.0 estimate D2E/DX2 ! ! A22 A(1,12,15) 120.0 estimate D2E/DX2 ! ! A23 A(1,12,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,12,16) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 179.9532 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(12,1,2,11) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9892 estimate D2E/DX2 ! ! D7 D(12,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(12,1,6,10) -0.0056 estimate D2E/DX2 ! ! D9 D(2,1,12,15) 0.0 estimate D2E/DX2 ! ! D10 D(2,1,12,16) 180.0 estimate D2E/DX2 ! ! D11 D(6,1,12,15) 179.9947 estimate D2E/DX2 ! ! D12 D(6,1,12,16) -0.0053 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D14 D(1,2,3,7) 179.9619 estimate D2E/DX2 ! ! D15 D(11,2,3,4) -179.9777 estimate D2E/DX2 ! ! D16 D(11,2,3,7) 0.041 estimate D2E/DX2 ! ! D17 D(1,2,11,13) 180.0 estimate D2E/DX2 ! ! D18 D(1,2,11,14) 0.0 estimate D2E/DX2 ! ! D19 D(3,2,11,13) -0.0791 estimate D2E/DX2 ! ! D20 D(3,2,11,14) 179.9209 estimate D2E/DX2 ! ! D21 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D22 D(2,3,4,8) -179.9964 estimate D2E/DX2 ! ! D23 D(7,3,4,5) -179.9846 estimate D2E/DX2 ! ! D24 D(7,3,4,8) -0.0151 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D26 D(3,4,5,9) -179.9995 estimate D2E/DX2 ! ! D27 D(8,4,5,6) -179.9563 estimate D2E/DX2 ! ! D28 D(8,4,5,9) 0.0311 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D30 D(4,5,6,10) 179.9881 estimate D2E/DX2 ! ! D31 D(9,5,6,1) 179.975 estimate D2E/DX2 ! ! D32 D(9,5,6,10) 0.0007 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 -4.905608 -2.452289 0.196280 2 6 0 -3.510448 -2.452289 0.196280 3 6 0 -2.812910 -1.244538 0.196280 4 6 0 -3.510564 -0.036029 0.195081 5 6 0 -4.905389 -0.036107 0.194602 6 6 0 -5.602990 -1.244313 0.195598 7 1 0 -1.713230 -1.244458 0.196914 8 1 0 -2.960364 0.916114 0.195022 9 1 0 -5.455511 0.916174 0.193649 10 1 0 -6.702594 -1.244130 0.195418 11 6 0 -2.740896 -3.786225 0.198122 12 6 0 -5.675544 -3.786005 0.196911 13 1 0 -1.670896 -3.786584 0.198123 14 1 0 -3.276207 -4.712691 0.199401 15 1 0 -5.140499 -4.712626 0.197349 16 1 0 -6.745544 -3.786057 0.196911 --------------------------------------------------------------------- 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 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 3.413229 2.165375 1.099680 2.165806 3.413209 8 H 3.889745 3.413024 2.165678 1.099680 2.165606 9 H 3.413055 3.889707 3.413506 2.165528 1.099761 10 H 2.165365 3.413128 3.889684 3.412999 2.165471 11 C 2.542709 1.540000 2.542708 3.828364 4.329946 12 C 1.540000 2.542919 3.828019 4.330065 3.828169 13 H 3.499101 2.272510 2.786790 4.177446 4.952579 14 H 2.786464 2.272510 3.498963 4.682533 4.952242 15 H 2.272510 2.786789 4.176758 4.952500 4.682427 16 H 2.272510 3.499254 4.682406 4.952555 4.177116 6 7 8 9 10 6 C 0.000000 7 H 3.889760 0.000000 8 H 3.413344 2.494678 0.000000 9 H 2.165516 4.321228 2.495147 0.000000 10 H 1.099604 4.989364 4.320988 2.494420 0.000000 11 C 3.827912 2.741656 4.707459 5.429707 4.707155 12 C 2.542728 4.707376 5.429745 4.707326 2.741526 13 H 4.682362 2.542479 4.876280 6.036495 5.637559 14 H 4.176552 3.804149 5.637662 6.036020 4.875558 15 H 3.499014 4.875896 6.036200 5.637610 3.804026 16 H 2.786735 5.637722 6.036390 4.875979 2.542290 11 12 13 14 15 11 C 0.000000 12 C 2.934648 0.000000 13 H 1.070000 4.004648 0.000000 14 H 1.070000 2.572075 1.853294 0.000000 15 H 2.572220 1.070000 3.591058 1.864293 0.000000 16 H 4.004648 1.070000 5.074648 3.590955 1.853294 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.525900 -0.697512 -0.000066 2 6 0 0.525784 0.697648 -0.000508 3 6 0 -0.682025 1.395086 0.000094 4 6 0 -1.890476 0.697331 -0.000061 5 6 0 -1.890283 -0.697494 -0.000098 6 6 0 -0.682018 -1.394994 0.000295 7 1 0 -0.682196 2.494766 0.000380 8 1 0 -2.842665 1.247452 0.000355 9 1 0 -2.842518 -1.247695 -0.000229 10 1 0 -0.682110 -2.494598 0.000463 11 6 0 1.859657 1.467311 0.000181 12 6 0 1.859680 -1.467337 -0.000101 13 1 0 1.859927 2.537311 -0.000157 14 1 0 2.786169 0.932077 0.000999 15 1 0 2.786257 -0.932215 -0.000464 16 1 0 1.859821 -2.537337 0.000237 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3217592 2.2326051 1.3351981 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 185.8144966709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.163155201950 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 1.0066 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09845 -0.97898 -0.96360 -0.85491 -0.84553 Alpha occ. eigenvalues -- -0.76995 -0.72324 -0.62366 -0.59501 -0.56483 Alpha occ. eigenvalues -- -0.51817 -0.51112 -0.50750 -0.49862 -0.49191 Alpha occ. eigenvalues -- -0.43845 -0.43797 -0.37746 -0.37618 -0.27932 Alpha virt. eigenvalues -- -0.05654 0.02746 0.02890 0.09881 0.13800 Alpha virt. eigenvalues -- 0.14865 0.17113 0.17690 0.18052 0.18574 Alpha virt. eigenvalues -- 0.18821 0.20511 0.21209 0.22061 0.22140 Alpha virt. eigenvalues -- 0.22313 0.22765 0.22878 0.23414 0.24217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.974850 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.974884 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.168444 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141087 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.141146 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.168434 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 0.845584 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851898 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851883 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845597 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.309822 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.309852 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.855777 0.000000 0.000000 0.000000 14 H 0.000000 0.852484 0.000000 0.000000 15 H 0.000000 0.000000 0.852487 0.000000 16 H 0.000000 0.000000 0.000000 0.855770 Mulliken charges: 1 1 C 0.025150 2 C 0.025116 3 C -0.168444 4 C -0.141087 5 C -0.141146 6 C -0.168434 7 H 0.154416 8 H 0.148102 9 H 0.148117 10 H 0.154403 11 C -0.309822 12 C -0.309852 13 H 0.144223 14 H 0.147516 15 H 0.147513 16 H 0.144230 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025150 2 C 0.025116 3 C -0.014029 4 C 0.007015 5 C 0.006970 6 C -0.014031 11 C -0.018083 12 C -0.018109 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2406 Y= 0.0001 Z= 0.0007 Tot= 0.2406 N-N= 1.858144966709D+02 E-N=-3.217328073832D+02 KE=-2.466016463916D+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 -0.090611443 -0.152495421 0.000059376 2 6 0.090512241 -0.152612887 0.000275627 3 6 0.014850191 0.060487510 -0.000101065 4 6 0.053827154 -0.018815266 0.000071733 5 6 -0.053691402 -0.018544344 0.000016307 6 6 -0.014902556 0.060194702 -0.000087926 7 1 -0.005239817 -0.000053927 -0.000000727 8 1 -0.002676210 -0.004701908 -0.000010610 9 1 0.002682619 -0.004720185 0.000006914 10 1 0.005188798 -0.000065944 0.000009551 11 6 -0.059281465 0.111714307 -0.000165923 12 6 0.059339028 0.111707504 -0.000054530 13 1 -0.004335314 0.000821090 0.000002544 14 1 0.001719951 0.003131217 -0.000018418 15 1 -0.001718583 0.003132527 -0.000003774 16 1 0.004336807 0.000821026 0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.152612887 RMS 0.047723826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.131144254 RMS 0.024650964 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 --- 0.00237 0.00237 0.00237 0.00237 0.01540 Eigenvalues --- 0.01591 0.02152 0.02153 0.02154 0.02155 Eigenvalues --- 0.02155 0.02156 0.02156 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22494 0.24487 0.25000 Eigenvalues --- 0.25000 0.28519 0.28519 0.33709 0.33718 Eigenvalues --- 0.33718 0.33726 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.42214 0.42390 0.46412 0.46453 Eigenvalues --- 0.46466 0.46497 RFO step: Lambda=-1.05105512D-01 EMin= 2.36824130D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.592 Iteration 1 RMS(Cart)= 0.04287426 RMS(Int)= 0.00041268 Iteration 2 RMS(Cart)= 0.00093222 RMS(Int)= 0.00000929 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.04722 0.00000 0.05097 0.05099 2.68746 R2 2.63584 0.04119 0.00000 0.04373 0.04374 2.67958 R3 2.91018 -0.13114 0.00000 -0.19889 -0.19889 2.71128 R4 2.63562 0.04129 0.00000 0.04380 0.04381 2.67943 R5 2.91018 -0.13112 0.00000 -0.19886 -0.19886 2.71132 R6 2.63697 -0.02485 0.00000 -0.02680 -0.02681 2.61017 R7 2.07809 -0.00524 0.00000 -0.00701 -0.00701 2.07108 R8 2.63584 0.04216 0.00000 0.04189 0.04187 2.67771 R9 2.07809 -0.00541 0.00000 -0.00724 -0.00724 2.07085 R10 2.63643 -0.02459 0.00000 -0.02650 -0.02651 2.60992 R11 2.07825 -0.00543 0.00000 -0.00727 -0.00727 2.07098 R12 2.07795 -0.00519 0.00000 -0.00694 -0.00694 2.07101 R13 2.02201 -0.00434 0.00000 -0.00538 -0.00538 2.01663 R14 2.02201 -0.00357 0.00000 -0.00443 -0.00443 2.01758 R15 2.02201 -0.00357 0.00000 -0.00443 -0.00443 2.01758 R16 2.02201 -0.00434 0.00000 -0.00538 -0.00538 2.01663 A1 2.09437 -0.00806 0.00000 -0.00908 -0.00905 2.08532 A2 2.09435 0.01085 0.00000 0.01590 0.01589 2.11023 A3 2.09447 -0.00278 0.00000 -0.00682 -0.00683 2.08764 A4 2.09455 -0.00807 0.00000 -0.00910 -0.00907 2.08547 A5 2.09406 0.01088 0.00000 0.01595 0.01594 2.11000 A6 2.09458 -0.00280 0.00000 -0.00685 -0.00686 2.08771 A7 2.09429 0.00060 0.00000 0.00081 0.00081 2.09510 A8 2.09462 -0.00036 0.00000 -0.00053 -0.00053 2.09409 A9 2.09427 -0.00025 0.00000 -0.00028 -0.00028 2.09399 A10 2.09429 0.00750 0.00000 0.00834 0.00831 2.10260 A11 2.09407 -0.00379 0.00000 -0.00425 -0.00424 2.08983 A12 2.09483 -0.00371 0.00000 -0.00409 -0.00407 2.09076 A13 2.09448 0.00747 0.00000 0.00830 0.00827 2.10274 A14 2.09459 -0.00370 0.00000 -0.00406 -0.00404 2.09055 A15 2.09411 -0.00378 0.00000 -0.00424 -0.00422 2.08989 A16 2.09440 0.00056 0.00000 0.00074 0.00074 2.09514 A17 2.09453 -0.00035 0.00000 -0.00052 -0.00052 2.09401 A18 2.09426 -0.00021 0.00000 -0.00022 -0.00022 2.09403 A19 2.09440 -0.00105 0.00000 -0.00235 -0.00235 2.09204 A20 2.09440 0.00045 0.00000 0.00100 0.00100 2.09540 A21 2.09440 0.00060 0.00000 0.00135 0.00135 2.09574 A22 2.09440 0.00045 0.00000 0.00100 0.00100 2.09540 A23 2.09440 -0.00105 0.00000 -0.00235 -0.00235 2.09204 A24 2.09440 0.00061 0.00000 0.00135 0.00135 2.09575 D1 0.00056 -0.00002 0.00000 -0.00007 -0.00007 0.00050 D2 3.14078 0.00001 0.00000 0.00006 0.00006 3.14084 D3 -3.14112 -0.00002 0.00000 -0.00008 -0.00008 -3.14120 D4 -0.00091 0.00001 0.00000 0.00005 0.00005 -0.00085 D5 0.00026 -0.00001 0.00000 -0.00003 -0.00003 0.00023 D6 3.14140 0.00000 0.00000 0.00003 0.00003 3.14143 D7 -3.14124 -0.00001 0.00000 -0.00003 -0.00003 -3.14127 D8 -0.00010 0.00001 0.00000 0.00003 0.00003 -0.00006 D9 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14149 D12 -0.00009 0.00000 0.00000 -0.00001 -0.00001 -0.00010 D13 -0.00099 0.00003 0.00000 0.00013 0.00013 -0.00087 D14 3.14093 0.00002 0.00000 0.00007 0.00007 3.14100 D15 -3.14120 -0.00001 0.00000 -0.00002 -0.00002 -3.14122 D16 0.00072 -0.00002 0.00000 -0.00008 -0.00008 0.00064 D17 3.14159 -0.00001 0.00000 -0.00005 -0.00005 3.14155 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -0.00138 0.00001 0.00000 0.00008 0.00008 -0.00130 D20 3.14021 0.00002 0.00000 0.00013 0.00013 3.14034 D21 0.00060 -0.00001 0.00000 -0.00008 -0.00008 0.00052 D22 -3.14153 0.00000 0.00000 -0.00003 -0.00003 -3.14156 D23 -3.14132 0.00000 0.00000 -0.00002 -0.00002 -3.14135 D24 -0.00026 0.00001 0.00000 0.00003 0.00003 -0.00023 D25 0.00023 0.00000 0.00000 -0.00001 -0.00001 0.00022 D26 -3.14158 0.00001 0.00000 0.00002 0.00002 -3.14156 D27 -3.14083 -0.00001 0.00000 -0.00006 -0.00006 -3.14089 D28 0.00054 -0.00001 0.00000 -0.00003 -0.00003 0.00051 D29 -0.00066 0.00001 0.00000 0.00007 0.00007 -0.00059 D30 3.14138 0.00000 0.00000 0.00001 0.00001 3.14139 D31 3.14116 0.00001 0.00000 0.00003 0.00003 3.14119 D32 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.131144 0.000450 NO RMS Force 0.024651 0.000300 NO Maximum Displacement 0.136808 0.001800 NO RMS Displacement 0.042742 0.001200 NO Predicted change in Energy=-4.853083D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.919142 -2.502138 0.196333 2 6 0 -3.496998 -2.502142 0.196391 3 6 0 -2.799032 -1.267933 0.196307 4 6 0 -3.499457 -0.077459 0.195136 5 6 0 -4.916441 -0.077473 0.194640 6 6 0 -5.616946 -1.267749 0.195582 7 1 0 -1.703104 -1.258489 0.196918 8 1 0 -2.955000 0.873567 0.195044 9 1 0 -5.460752 0.873713 0.193679 10 1 0 -6.712834 -1.258215 0.195377 11 6 0 -2.760317 -3.733344 0.198070 12 6 0 -5.656108 -3.733148 0.196902 13 1 0 -1.693333 -3.714188 0.198044 14 1 0 -3.278722 -4.666696 0.199297 15 1 0 -5.137927 -4.666624 0.197371 16 1 0 -6.723086 -3.713733 0.196852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422144 0.000000 3 C 2.453187 1.417895 0.000000 4 C 2.809729 2.424684 1.381240 0.000000 5 C 2.424667 2.809598 2.429118 1.416984 0.000000 6 C 1.417973 2.453142 2.817913 2.429105 1.381110 7 H 3.448124 2.182825 1.095969 2.149818 3.423498 8 H 3.905540 3.418943 2.147172 1.095849 2.179845 9 H 3.419023 3.905475 3.416344 2.179773 1.095915 10 H 2.182814 3.448037 3.913814 3.423445 2.149694 11 C 2.485236 1.434769 2.465716 3.729857 4.244323 12 C 1.434749 2.485384 3.773615 4.244433 3.729755 13 H 3.445999 2.173077 2.684537 4.060528 4.859437 14 H 2.715934 2.175534 3.432448 4.594544 4.872690 15 H 2.175515 2.716180 4.125716 4.872887 4.594494 16 H 2.173058 3.446100 4.623866 4.859453 4.060340 6 7 8 9 10 6 C 0.000000 7 H 3.913853 0.000000 8 H 3.416312 2.472430 0.000000 9 H 2.147151 4.320442 2.505753 0.000000 10 H 1.095930 5.009730 4.320395 2.472413 0.000000 11 C 3.773526 2.691209 4.611024 5.340163 4.663546 12 C 2.465710 4.663709 5.340207 4.611002 2.691090 13 H 4.623830 2.455719 4.758079 5.936523 5.588130 14 H 4.125548 3.754790 5.549714 5.954613 4.838479 15 H 3.432464 4.838739 5.954737 5.549735 3.754675 16 H 2.684472 5.588242 5.936481 4.757957 2.455540 11 12 13 14 15 11 C 0.000000 12 C 2.895792 0.000000 13 H 1.067155 3.962821 0.000000 14 H 1.067657 2.554111 1.849521 0.000000 15 H 2.554220 1.067656 3.573844 1.859206 0.000000 16 H 3.962818 1.067155 5.029753 3.573764 1.849522 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.564739 -0.711015 -0.000053 2 6 0 0.564577 0.711129 -0.000447 3 6 0 -0.669713 1.408950 0.000087 4 6 0 -1.860106 0.708387 -0.000052 5 6 0 -1.859927 -0.708597 -0.000097 6 6 0 -0.669569 -1.408963 0.000258 7 1 0 -0.679284 2.504878 0.000355 8 1 0 -2.811195 1.252733 0.000330 9 1 0 -2.811049 -1.253020 -0.000237 10 1 0 -0.678975 -2.504852 0.000409 11 6 0 1.795695 1.447954 0.000160 12 6 0 1.795835 -1.447839 -0.000086 13 1 0 1.776414 2.514935 -0.000192 14 1 0 2.729107 0.929657 0.000917 15 1 0 2.729251 -0.929548 -0.000418 16 1 0 1.776545 -2.514819 0.000216 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3152563 2.3285682 1.3678314 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.9956283073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\lqe_xy_2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111998360625 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 1.0045 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 -0.064305753 -0.096805960 0.000032025 2 6 0.064256324 -0.096902793 0.000209759 3 6 0.004669129 0.051732285 -0.000099478 4 6 0.039088954 -0.016170578 0.000059607 5 6 -0.039032116 -0.016015237 0.000013718 6 6 -0.004684320 0.051586016 -0.000072557 7 1 -0.003655582 -0.001359922 0.000000657 8 1 -0.003153366 -0.002234640 -0.000009530 9 1 0.003155464 -0.002258797 0.000005258 10 1 0.003630893 -0.001360221 0.000008471 11 6 -0.039316316 0.073009909 -0.000118052 12 6 0.039348612 0.072994368 -0.000035983 13 1 0.001751323 -0.003924041 0.000012215 14 1 0.002936935 -0.004183273 -0.000009540 15 1 -0.002937485 -0.004183104 0.000000652 16 1 -0.001752697 -0.003924011 0.000002779 ------------------------------------------------------------------- Cartesian Forces: Max 0.096902793 RMS 0.032235587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.073475538 RMS 0.015335474 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= -5.12D-02 DEPred=-4.85D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.05D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01535 Eigenvalues --- 0.01585 0.02152 0.02153 0.02154 0.02155 Eigenvalues --- 0.02155 0.02156 0.02156 0.15319 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.21692 0.22000 0.24481 0.24739 Eigenvalues --- 0.25000 0.28197 0.28519 0.33703 0.33714 Eigenvalues --- 0.33718 0.33726 0.37230 0.37230 0.37230 Eigenvalues --- 0.37897 0.42301 0.43845 0.44825 0.46416 Eigenvalues --- 0.46455 0.46477 RFO step: Lambda=-9.30134355D-03 EMin= 2.36824129D-03 Quartic linear search produced a step of 0.83902. Iteration 1 RMS(Cart)= 0.04822634 RMS(Int)= 0.00154077 Iteration 2 RMS(Cart)= 0.00204195 RMS(Int)= 0.00019352 Iteration 3 RMS(Cart)= 0.00000327 RMS(Int)= 0.00019351 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68746 0.04072 0.04278 0.06832 0.11150 2.79896 R2 2.67958 0.03325 0.03669 0.04968 0.08656 2.76614 R3 2.71128 -0.07348 -0.16688 -0.00358 -0.17046 2.54083 R4 2.67943 0.03330 0.03676 0.04969 0.08663 2.76606 R5 2.71132 -0.07347 -0.16685 -0.00366 -0.17050 2.54082 R6 2.61017 -0.02096 -0.02249 -0.03411 -0.05680 2.55336 R7 2.07108 -0.00367 -0.00588 -0.00453 -0.01041 2.06067 R8 2.67771 0.02585 0.03513 0.01503 0.04977 2.72748 R9 2.07085 -0.00351 -0.00607 -0.00319 -0.00927 2.06158 R10 2.60992 -0.02085 -0.02224 -0.03415 -0.05659 2.55333 R11 2.07098 -0.00353 -0.00610 -0.00325 -0.00935 2.06163 R12 2.07101 -0.00364 -0.00583 -0.00455 -0.01037 2.06064 R13 2.01663 0.00168 -0.00451 0.01904 0.01453 2.03116 R14 2.01758 0.00223 -0.00372 0.01975 0.01604 2.03362 R15 2.01758 0.00223 -0.00372 0.01976 0.01604 2.03362 R16 2.01663 0.00168 -0.00451 0.01904 0.01453 2.03116 A1 2.08532 -0.00952 -0.00760 -0.02912 -0.03610 2.04922 A2 2.11023 0.01028 0.01333 0.02604 0.03905 2.14929 A3 2.08764 -0.00076 -0.00573 0.00309 -0.00296 2.08468 A4 2.08547 -0.00953 -0.00761 -0.02919 -0.03618 2.04929 A5 2.11000 0.01031 0.01337 0.02613 0.03919 2.14919 A6 2.08771 -0.00078 -0.00576 0.00306 -0.00301 2.08471 A7 2.09510 0.00412 0.00068 0.02897 0.02963 2.12473 A8 2.09409 -0.00343 -0.00044 -0.02901 -0.02944 2.06465 A9 2.09399 -0.00068 -0.00023 0.00004 -0.00019 2.09381 A10 2.10260 0.00543 0.00697 0.00020 0.00658 2.10918 A11 2.08983 -0.00103 -0.00356 0.01840 0.01514 2.10497 A12 2.09076 -0.00440 -0.00342 -0.01860 -0.02172 2.06904 A13 2.10274 0.00541 0.00694 0.00015 0.00649 2.10923 A14 2.09055 -0.00438 -0.00339 -0.01849 -0.02158 2.06897 A15 2.08989 -0.00103 -0.00354 0.01834 0.01509 2.10499 A16 2.09514 0.00410 0.00062 0.02898 0.02958 2.12472 A17 2.09401 -0.00342 -0.00044 -0.02893 -0.02936 2.06465 A18 2.09403 -0.00067 -0.00019 -0.00005 -0.00022 2.09381 A19 2.09204 0.00222 -0.00197 0.03133 0.02935 2.12140 A20 2.09540 0.00353 0.00084 0.03514 0.03598 2.13137 A21 2.09574 -0.00575 0.00113 -0.06646 -0.06533 2.03041 A22 2.09540 0.00353 0.00084 0.03513 0.03597 2.13137 A23 2.09204 0.00222 -0.00197 0.03134 0.02937 2.12141 A24 2.09575 -0.00575 0.00114 -0.06647 -0.06534 2.03041 D1 0.00050 -0.00002 -0.00006 -0.00005 -0.00011 0.00039 D2 3.14084 0.00001 0.00005 0.00008 0.00013 3.14097 D3 -3.14120 -0.00002 -0.00006 -0.00002 -0.00009 -3.14128 D4 -0.00085 0.00001 0.00005 0.00010 0.00015 -0.00070 D5 0.00023 -0.00001 -0.00003 0.00007 0.00005 0.00027 D6 3.14143 0.00000 0.00002 0.00000 0.00003 3.14146 D7 -3.14127 -0.00001 -0.00002 0.00004 0.00003 -3.14124 D8 -0.00006 0.00000 0.00003 -0.00002 0.00001 -0.00006 D9 -0.00001 0.00000 -0.00001 0.00013 0.00012 0.00011 D10 3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D11 3.14149 0.00000 -0.00001 0.00015 0.00014 -3.14156 D12 -0.00010 0.00000 -0.00001 0.00006 0.00005 -0.00005 D13 -0.00087 0.00003 0.00011 0.00000 0.00011 -0.00076 D14 3.14100 0.00002 0.00006 0.00003 0.00008 3.14108 D15 -3.14122 -0.00001 -0.00002 -0.00014 -0.00015 -3.14138 D16 0.00064 -0.00002 -0.00007 -0.00011 -0.00018 0.00046 D17 3.14155 0.00000 -0.00004 0.00041 0.00037 -3.14127 D18 0.00000 0.00000 0.00000 0.00011 0.00011 0.00011 D19 -0.00130 0.00002 0.00007 0.00051 0.00059 -0.00071 D20 3.14034 0.00002 0.00011 0.00021 0.00032 3.14067 D21 0.00052 -0.00001 -0.00007 0.00001 -0.00006 0.00046 D22 -3.14156 0.00000 -0.00002 -0.00002 -0.00005 3.14158 D23 -3.14135 0.00000 -0.00002 -0.00002 -0.00004 -3.14138 D24 -0.00023 0.00001 0.00003 -0.00005 -0.00003 -0.00026 D25 0.00022 0.00000 -0.00001 0.00004 0.00003 0.00024 D26 -3.14156 0.00000 0.00002 -0.00002 0.00000 -3.14156 D27 -3.14089 -0.00001 -0.00005 0.00006 0.00001 -3.14089 D28 0.00051 -0.00001 -0.00003 0.00000 -0.00002 0.00049 D29 -0.00059 0.00001 0.00006 -0.00008 -0.00002 -0.00061 D30 3.14139 0.00000 0.00001 0.00000 0.00001 3.14140 D31 3.14119 0.00001 0.00003 -0.00002 0.00001 3.14120 D32 -0.00001 0.00000 -0.00002 0.00006 0.00004 0.00003 Item Value Threshold Converged? Maximum Force 0.073476 0.000450 NO RMS Force 0.015335 0.000300 NO Maximum Displacement 0.180931 0.001800 NO RMS Displacement 0.046962 0.001200 NO Predicted change in Energy=-2.934909D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.948676 -2.564201 0.196390 2 6 0 -3.467530 -2.564258 0.196511 3 6 0 -2.793512 -1.264941 0.196315 4 6 0 -3.486271 -0.104866 0.195162 5 6 0 -4.929592 -0.104794 0.194641 6 6 0 -5.622518 -1.264747 0.195577 7 1 0 -1.703182 -1.248234 0.196894 8 1 0 -2.964882 0.853420 0.195047 9 1 0 -5.450828 0.853600 0.193679 10 1 0 -6.712829 -1.247877 0.195347 11 6 0 -2.732540 -3.690128 0.197931 12 6 0 -5.683865 -3.689947 0.196898 13 1 0 -1.658111 -3.660303 0.198277 14 1 0 -3.182977 -4.667466 0.198975 15 1 0 -5.233594 -4.667364 0.197531 16 1 0 -6.758290 -3.659944 0.196767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481146 0.000000 3 C 2.516507 1.463736 0.000000 4 C 2.861286 2.459463 1.351181 0.000000 5 C 2.459482 2.861222 2.430799 1.443321 0.000000 6 C 1.463778 2.516486 2.829006 2.430818 1.351162 7 H 3.502142 2.201100 1.090458 2.118183 3.423037 8 H 3.951654 3.454443 2.125282 1.090944 2.185923 9 H 3.454494 3.951611 3.398463 2.185896 1.090966 10 H 2.201124 3.502118 3.919354 3.423032 2.118153 11 C 2.485754 1.344543 2.425954 3.663635 4.204958 12 C 1.344547 2.485823 3.772902 4.205024 3.663639 13 H 3.468323 2.115494 2.650830 3.997913 4.831589 14 H 2.746165 2.122372 3.424743 4.572671 4.885556 15 H 2.122374 2.746277 4.186941 4.885645 4.572687 16 H 2.115504 3.468376 4.632008 4.831634 3.997904 6 7 8 9 10 6 C 0.000000 7 H 3.919371 0.000000 8 H 3.398479 2.451293 0.000000 9 H 2.125295 4.296808 2.485946 0.000000 10 H 1.090442 5.009647 4.296807 2.451297 0.000000 11 C 3.772857 2.649986 4.549486 5.294769 4.669829 12 C 2.425976 4.669882 5.294813 4.549521 2.649996 13 H 4.631978 2.412491 4.699080 5.895765 5.600892 14 H 4.186868 3.725714 5.525193 5.968697 4.914617 15 H 3.424772 4.914698 5.968761 5.525237 3.725726 16 H 2.650839 5.600934 5.895795 4.699101 2.412496 11 12 13 14 15 11 C 0.000000 12 C 2.951325 0.000000 13 H 1.074843 4.025863 0.000000 14 H 1.076143 2.685142 1.827456 0.000000 15 H 2.685193 1.076145 3.714600 2.050617 0.000000 16 H 4.025864 1.074844 5.100179 3.714561 1.827455 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619079 -0.740541 -0.000031 2 6 0 0.618970 0.740606 -0.000370 3 6 0 -0.680421 1.414478 0.000101 4 6 0 -1.840419 0.721590 -0.000053 5 6 0 -1.840331 -0.721731 -0.000126 6 6 0 -0.680300 -1.414527 0.000242 7 1 0 -0.697250 2.504806 0.000354 8 1 0 -2.798763 1.242872 0.000317 9 1 0 -2.798668 -1.243074 -0.000279 10 1 0 -0.697049 -2.504841 0.000363 11 6 0 1.744760 1.475721 0.000061 12 6 0 1.744907 -1.475604 -0.000055 13 1 0 1.714815 2.550147 0.000094 14 1 0 2.722148 1.025393 0.000586 15 1 0 2.722274 -1.025224 -0.000221 16 1 0 1.715024 -2.550033 0.000169 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2203970 2.3809519 1.3688864 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.0485213064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\lqe_xy_2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000002 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.883894387652E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 1.0036 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 -0.002528161 -0.003087341 -0.000012337 2 6 0.002506454 -0.003121286 0.000092570 3 6 -0.000007284 0.010397691 -0.000068594 4 6 0.011371708 -0.000496396 0.000033822 5 6 -0.011363509 -0.000459822 0.000008992 6 6 0.000015856 0.010359553 -0.000045234 7 1 -0.000162762 -0.002789245 0.000004045 8 1 -0.001863894 0.000455161 -0.000010399 9 1 0.001864223 0.000445215 0.000001863 10 1 0.000154918 -0.002790941 0.000008782 11 6 -0.003787762 0.002859459 -0.000006143 12 6 0.003799712 0.002864838 0.000005048 13 1 0.002556815 -0.004011683 0.000001303 14 1 0.002582280 -0.003308502 -0.000012615 15 1 -0.002582761 -0.003306827 -0.000003306 16 1 -0.002555831 -0.004009874 0.000002205 ------------------------------------------------------------------- Cartesian Forces: Max 0.011371708 RMS 0.003693763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008746094 RMS 0.002387150 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= -2.36D-02 DEPred=-2.93D-02 R= 8.04D-01 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 8.4853D-01 1.0362D+00 Trust test= 8.04D-01 RLast= 3.45D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01515 Eigenvalues --- 0.01560 0.02152 0.02153 0.02154 0.02155 Eigenvalues --- 0.02155 0.02156 0.02156 0.14653 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16034 0.22000 0.22223 0.24451 0.25000 Eigenvalues --- 0.25151 0.28519 0.33619 0.33712 0.33718 Eigenvalues --- 0.33724 0.35398 0.37230 0.37230 0.37231 Eigenvalues --- 0.38445 0.42339 0.44496 0.46337 0.46453 Eigenvalues --- 0.46458 0.53345 RFO step: Lambda=-1.45456512D-03 EMin= 2.36824130D-03 Quartic linear search produced a step of 0.04523. Iteration 1 RMS(Cart)= 0.01365016 RMS(Int)= 0.00012077 Iteration 2 RMS(Cart)= 0.00012890 RMS(Int)= 0.00001407 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79896 0.00445 0.00504 0.01058 0.01565 2.81461 R2 2.76614 0.00697 0.00392 0.01638 0.02031 2.78645 R3 2.54083 0.00446 -0.00771 0.00915 0.00144 2.54227 R4 2.76606 0.00699 0.00392 0.01643 0.02037 2.78643 R5 2.54082 0.00447 -0.00771 0.00921 0.00150 2.54231 R6 2.55336 -0.00042 -0.00257 -0.00131 -0.00390 2.54947 R7 2.06067 -0.00021 -0.00047 -0.00078 -0.00125 2.05942 R8 2.72748 0.00875 0.00225 0.02123 0.02345 2.75093 R9 2.06158 -0.00049 -0.00042 -0.00172 -0.00213 2.05945 R10 2.55333 -0.00040 -0.00256 -0.00126 -0.00383 2.54949 R11 2.06163 -0.00050 -0.00042 -0.00174 -0.00216 2.05946 R12 2.06064 -0.00020 -0.00047 -0.00075 -0.00122 2.05941 R13 2.03116 0.00244 0.00066 0.00599 0.00665 2.03781 R14 2.03362 0.00192 0.00073 0.00455 0.00528 2.03889 R15 2.03362 0.00192 0.00073 0.00455 0.00528 2.03890 R16 2.03116 0.00244 0.00066 0.00598 0.00664 2.03780 A1 2.04922 -0.00089 -0.00163 -0.00293 -0.00452 2.04470 A2 2.14929 -0.00158 0.00177 -0.00699 -0.00525 2.14404 A3 2.08468 0.00246 -0.00013 0.00992 0.00976 2.09444 A4 2.04929 -0.00090 -0.00164 -0.00298 -0.00457 2.04472 A5 2.14919 -0.00156 0.00177 -0.00694 -0.00519 2.14400 A6 2.08471 0.00246 -0.00014 0.00992 0.00976 2.09446 A7 2.12473 0.00131 0.00134 0.00495 0.00628 2.13101 A8 2.06465 -0.00353 -0.00133 -0.02040 -0.02173 2.04292 A9 2.09381 0.00222 -0.00001 0.01546 0.01545 2.10926 A10 2.10918 -0.00041 0.00030 -0.00197 -0.00172 2.10746 A11 2.10497 0.00212 0.00068 0.01253 0.01324 2.11821 A12 2.06904 -0.00171 -0.00098 -0.01056 -0.01152 2.05752 A13 2.10923 -0.00042 0.00029 -0.00200 -0.00175 2.10748 A14 2.06897 -0.00170 -0.00098 -0.01052 -0.01147 2.05749 A15 2.10499 0.00212 0.00068 0.01252 0.01323 2.11821 A16 2.12472 0.00131 0.00134 0.00494 0.00627 2.13100 A17 2.06465 -0.00353 -0.00133 -0.02041 -0.02174 2.04291 A18 2.09381 0.00222 -0.00001 0.01548 0.01547 2.10928 A19 2.12140 0.00300 0.00133 0.01798 0.01930 2.14070 A20 2.13137 0.00229 0.00163 0.01328 0.01490 2.14628 A21 2.03041 -0.00529 -0.00295 -0.03126 -0.03422 1.99620 A22 2.13137 0.00229 0.00163 0.01328 0.01491 2.14628 A23 2.12141 0.00300 0.00133 0.01797 0.01930 2.14071 A24 2.03041 -0.00529 -0.00296 -0.03125 -0.03420 1.99620 D1 0.00039 -0.00001 0.00000 -0.00057 -0.00057 -0.00018 D2 3.14097 0.00001 0.00001 0.00080 0.00080 -3.14141 D3 -3.14128 -0.00001 0.00000 -0.00062 -0.00062 3.14128 D4 -0.00070 0.00001 0.00001 0.00075 0.00075 0.00005 D5 0.00027 0.00000 0.00000 -0.00016 -0.00015 0.00012 D6 3.14146 0.00001 0.00000 0.00023 0.00023 -3.14150 D7 -3.14124 0.00000 0.00000 -0.00011 -0.00010 -3.14135 D8 -0.00006 0.00001 0.00000 0.00028 0.00028 0.00022 D9 0.00011 0.00000 0.00001 -0.00124 -0.00124 -0.00112 D10 -3.14156 0.00000 0.00000 -0.00005 -0.00004 3.14158 D11 -3.14156 0.00000 0.00001 -0.00130 -0.00129 3.14034 D12 -0.00005 0.00000 0.00000 -0.00010 -0.00010 -0.00015 D13 -0.00076 0.00002 0.00000 0.00098 0.00099 0.00023 D14 3.14108 0.00001 0.00000 0.00054 0.00055 -3.14155 D15 -3.14138 0.00000 -0.00001 -0.00033 -0.00034 3.14147 D16 0.00046 -0.00001 -0.00001 -0.00076 -0.00077 -0.00031 D17 -3.14127 -0.00002 0.00002 -0.00221 -0.00220 3.13972 D18 0.00011 0.00000 0.00000 0.00306 0.00306 0.00317 D19 -0.00071 0.00001 0.00003 -0.00082 -0.00079 -0.00151 D20 3.14067 0.00003 0.00001 0.00445 0.00446 -3.13806 D21 0.00046 -0.00001 0.00000 -0.00065 -0.00066 -0.00020 D22 3.14158 0.00000 0.00000 -0.00024 -0.00024 3.14134 D23 -3.14138 0.00000 0.00000 -0.00021 -0.00021 3.14159 D24 -0.00026 0.00000 0.00000 0.00020 0.00021 -0.00006 D25 0.00024 0.00000 0.00000 -0.00012 -0.00012 0.00012 D26 -3.14156 0.00000 0.00000 0.00017 0.00017 -3.14139 D27 -3.14089 -0.00001 0.00000 -0.00054 -0.00053 -3.14142 D28 0.00049 -0.00001 0.00000 -0.00024 -0.00024 0.00025 D29 -0.00061 0.00001 0.00000 0.00052 0.00052 -0.00009 D30 3.14140 0.00000 0.00000 0.00014 0.00013 3.14153 D31 3.14120 0.00001 0.00000 0.00022 0.00023 3.14143 D32 0.00003 0.00000 0.00000 -0.00016 -0.00017 -0.00014 Item Value Threshold Converged? Maximum Force 0.008746 0.000450 NO RMS Force 0.002387 0.000300 NO Maximum Displacement 0.055644 0.001800 NO RMS Displacement 0.013648 0.001200 NO Predicted change in Energy=-8.211119D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.952827 -2.562802 0.196979 2 6 0 -3.463398 -2.562889 0.197760 3 6 0 -2.790376 -1.250933 0.196632 4 6 0 -3.480064 -0.091428 0.195223 5 6 0 -4.935796 -0.091330 0.194508 6 6 0 -5.625670 -1.250742 0.195382 7 1 0 -1.700583 -1.252965 0.197167 8 1 0 -2.970258 0.871791 0.194634 9 1 0 -5.445450 0.871977 0.193176 10 1 0 -6.715462 -1.252630 0.194905 11 6 0 -2.733855 -3.693238 0.199011 12 6 0 -5.682534 -3.693016 0.197521 13 1 0 -1.655501 -3.689748 0.197871 14 1 0 -3.175937 -4.677445 0.196669 15 1 0 -5.240601 -4.677292 0.197540 16 1 0 -6.760887 -3.689357 0.196966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489429 0.000000 3 C 2.529267 1.474513 0.000000 4 C 2.876929 2.471518 1.349119 0.000000 5 C 2.471532 2.876903 2.438751 1.455732 0.000000 6 C 1.474524 2.529260 2.835294 2.438776 1.349134 7 H 3.506104 2.196228 1.089796 2.125024 3.437442 8 H 3.965730 3.469903 2.130333 1.089814 2.188822 9 H 3.469927 3.965710 3.399438 2.188812 1.089821 10 H 2.196233 3.506096 3.925087 3.437469 2.125049 11 C 2.490327 1.345334 2.442960 3.678298 4.221648 12 C 1.345309 2.490331 3.785280 4.221648 3.678283 13 H 3.484590 2.130330 2.689938 4.034470 4.869185 14 H 2.762074 2.134006 3.448136 4.596090 4.912184 15 H 2.133983 2.762092 4.212308 4.912194 4.596082 16 H 2.130307 3.484589 4.659492 4.869178 4.034447 6 7 8 9 10 6 C 0.000000 7 H 3.925088 0.000000 8 H 3.399465 2.475211 0.000000 9 H 2.130356 4.305744 2.475193 0.000000 10 H 1.089794 5.014880 4.305778 2.475255 0.000000 11 C 3.785287 2.650017 4.571149 5.309800 4.670095 12 C 2.442937 4.670094 5.309794 4.571147 2.649987 13 H 4.659506 2.437201 4.747235 5.930689 5.616295 14 H 4.212301 3.728771 5.553047 5.995564 4.925200 15 H 3.448120 4.925216 5.995565 5.553051 3.728744 16 H 2.689901 5.616287 5.930679 4.747226 2.437152 11 12 13 14 15 11 C 0.000000 12 C 2.948680 0.000000 13 H 1.078360 4.027034 0.000000 14 H 1.078937 2.692978 1.813084 0.000000 15 H 2.692980 1.078937 3.718627 2.064664 0.000000 16 H 4.027034 1.078359 5.105386 3.718626 1.813087 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622255 -0.744709 0.000215 2 6 0 0.622224 0.744720 0.000373 3 6 0 -0.689786 1.417637 0.000063 4 6 0 -1.849236 0.727856 -0.000085 5 6 0 -1.849219 -0.727876 -0.000191 6 6 0 -0.689752 -1.417657 -0.000001 7 1 0 -0.687840 2.507430 0.000141 8 1 0 -2.812497 1.237586 -0.000079 9 1 0 -2.812486 -1.237607 -0.000502 10 1 0 -0.687777 -2.507450 -0.000024 11 6 0 1.752516 1.474353 0.000371 12 6 0 1.752527 -1.474327 0.000114 13 1 0 1.748939 2.552706 -0.001217 14 1 0 2.736756 1.032348 -0.002611 15 1 0 2.736768 -1.032316 -0.000877 16 1 0 1.748955 -2.552680 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2093738 2.3547856 1.3582263 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6037312367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\lqe_xy_2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.874489556780E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.0035 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 -0.000213807 0.000367143 0.000020947 2 6 0.000226277 0.000330540 0.000014583 3 6 -0.002386506 0.001698189 0.000062057 4 6 0.002436117 -0.001641535 0.000002079 5 6 -0.002449900 -0.001649723 -0.000002046 6 6 0.002401564 0.001711176 0.000018271 7 1 -0.000092565 -0.001303750 -0.000001162 8 1 -0.001122905 0.000014613 -0.000010132 9 1 0.001122351 0.000010041 0.000003760 10 1 0.000093744 -0.001301487 0.000000265 11 6 -0.002583736 0.003439678 -0.000353597 12 6 0.002572255 0.003413124 -0.000078941 13 1 0.000449550 -0.001546973 0.000113160 14 1 0.001221278 -0.000995823 0.000150283 15 1 -0.001222246 -0.000997074 0.000044933 16 1 -0.000451468 -0.001548138 0.000015539 ------------------------------------------------------------------- Cartesian Forces: Max 0.003439678 RMS 0.001354118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002088003 RMS 0.000814424 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -9.40D-04 DEPred=-8.21D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.83D-02 DXNew= 1.4270D+00 2.6486D-01 Trust test= 1.15D+00 RLast= 8.83D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01512 Eigenvalues --- 0.01557 0.02152 0.02153 0.02154 0.02155 Eigenvalues --- 0.02155 0.02156 0.02156 0.09704 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16039 0.22000 0.22343 0.24450 0.24967 Eigenvalues --- 0.25000 0.28519 0.33590 0.33713 0.33718 Eigenvalues --- 0.33726 0.36200 0.37230 0.37230 0.37231 Eigenvalues --- 0.40940 0.42354 0.44238 0.46437 0.46454 Eigenvalues --- 0.50150 0.58148 RFO step: Lambda=-2.77116340D-04 EMin= 2.36818403D-03 Quartic linear search produced a step of 0.24456. Iteration 1 RMS(Cart)= 0.01280875 RMS(Int)= 0.00046176 Iteration 2 RMS(Cart)= 0.00037818 RMS(Int)= 0.00029137 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00029137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81461 -0.00204 0.00383 -0.00520 -0.00137 2.81325 R2 2.78645 -0.00172 0.00497 -0.00483 0.00014 2.78659 R3 2.54227 -0.00122 0.00035 -0.00704 -0.00669 2.53557 R4 2.78643 -0.00171 0.00498 -0.00482 0.00016 2.78659 R5 2.54231 -0.00125 0.00037 -0.00719 -0.00682 2.53549 R6 2.54947 -0.00197 -0.00095 -0.00573 -0.00669 2.54278 R7 2.05942 -0.00009 -0.00031 -0.00038 -0.00068 2.05873 R8 2.75093 0.00019 0.00574 -0.00008 0.00565 2.75659 R9 2.05945 -0.00051 -0.00052 -0.00187 -0.00240 2.05705 R10 2.54949 -0.00199 -0.00094 -0.00579 -0.00673 2.54277 R11 2.05946 -0.00052 -0.00053 -0.00189 -0.00242 2.05705 R12 2.05941 -0.00009 -0.00030 -0.00038 -0.00068 2.05873 R13 2.03781 0.00044 0.00163 0.00123 0.00285 2.04066 R14 2.03889 0.00041 0.00129 0.00121 0.00250 2.04139 R15 2.03890 0.00041 0.00129 0.00121 0.00250 2.04140 R16 2.03780 0.00045 0.00162 0.00123 0.00286 2.04066 A1 2.04470 0.00012 -0.00110 -0.00001 -0.00111 2.04359 A2 2.14404 -0.00044 -0.00128 -0.00128 -0.00257 2.14147 A3 2.09444 0.00033 0.00239 0.00129 0.00367 2.09812 A4 2.04472 0.00011 -0.00112 -0.00002 -0.00113 2.04359 A5 2.14400 -0.00044 -0.00127 -0.00125 -0.00253 2.14147 A6 2.09446 0.00033 0.00239 0.00127 0.00366 2.09812 A7 2.13101 0.00016 0.00154 0.00085 0.00239 2.13340 A8 2.04292 -0.00142 -0.00532 -0.00990 -0.01521 2.02771 A9 2.10926 0.00126 0.00378 0.00905 0.01283 2.12208 A10 2.10746 -0.00028 -0.00042 -0.00084 -0.00127 2.10619 A11 2.11821 0.00117 0.00324 0.00785 0.01109 2.12930 A12 2.05752 -0.00089 -0.00282 -0.00701 -0.00983 2.04769 A13 2.10748 -0.00028 -0.00043 -0.00085 -0.00129 2.10619 A14 2.05749 -0.00089 -0.00281 -0.00699 -0.00979 2.04770 A15 2.11821 0.00116 0.00323 0.00784 0.01108 2.12929 A16 2.13100 0.00017 0.00153 0.00087 0.00240 2.13340 A17 2.04291 -0.00142 -0.00532 -0.00989 -0.01520 2.02771 A18 2.10928 0.00126 0.00378 0.00902 0.01280 2.12208 A19 2.14070 0.00107 0.00472 0.00758 0.01088 2.15158 A20 2.14628 0.00102 0.00364 0.00746 0.00969 2.15596 A21 1.99620 -0.00209 -0.00837 -0.01462 -0.02442 1.97178 A22 2.14628 0.00102 0.00365 0.00733 0.01091 2.15718 A23 2.14071 0.00107 0.00472 0.00745 0.01210 2.15280 A24 1.99620 -0.00209 -0.00837 -0.01476 -0.02320 1.97300 D1 -0.00018 0.00001 -0.00014 0.00075 0.00061 0.00043 D2 -3.14141 -0.00001 0.00020 -0.00107 -0.00088 3.14089 D3 3.14128 0.00001 -0.00015 0.00108 0.00093 -3.14097 D4 0.00005 -0.00001 0.00018 -0.00074 -0.00056 -0.00051 D5 0.00012 0.00000 -0.00004 -0.00005 -0.00009 0.00003 D6 -3.14150 0.00000 0.00006 -0.00009 -0.00004 -3.14154 D7 -3.14135 0.00000 -0.00003 -0.00037 -0.00040 3.14144 D8 0.00022 -0.00001 0.00007 -0.00042 -0.00035 -0.00013 D9 -0.00112 0.00004 -0.00030 0.01789 0.01758 0.01646 D10 3.14158 -0.00002 -0.00001 -0.00651 -0.00652 3.13506 D11 3.14034 0.00004 -0.00032 0.01823 0.01791 -3.12494 D12 -0.00015 -0.00001 -0.00002 -0.00617 -0.00619 -0.00634 D13 0.00023 -0.00001 0.00024 -0.00112 -0.00088 -0.00065 D14 -3.14155 -0.00001 0.00014 -0.00058 -0.00045 3.14118 D15 3.14147 0.00001 -0.00008 0.00065 0.00057 -3.14114 D16 -0.00031 0.00001 -0.00019 0.00119 0.00100 0.00069 D17 3.13972 0.00011 -0.00054 0.04742 0.04682 -3.09664 D18 0.00317 -0.00012 0.00075 -0.06006 -0.05926 -0.05609 D19 -0.00151 0.00009 -0.00019 0.04554 0.04529 0.04379 D20 -3.13806 -0.00014 0.00109 -0.06194 -0.06079 3.08434 D21 -0.00020 0.00001 -0.00016 0.00074 0.00058 0.00038 D22 3.14134 0.00001 -0.00006 0.00068 0.00063 -3.14122 D23 3.14159 0.00000 -0.00005 0.00019 0.00013 -3.14146 D24 -0.00006 0.00000 0.00005 0.00013 0.00018 0.00013 D25 0.00012 0.00000 -0.00003 0.00003 0.00000 0.00012 D26 -3.14139 0.00000 0.00004 -0.00025 -0.00021 3.14159 D27 -3.14142 0.00000 -0.00013 0.00008 -0.00005 -3.14147 D28 0.00025 0.00000 -0.00006 -0.00020 -0.00025 0.00000 D29 -0.00009 0.00000 0.00013 -0.00037 -0.00024 -0.00032 D30 3.14153 0.00000 0.00003 -0.00032 -0.00029 3.14124 D31 3.14143 0.00000 0.00006 -0.00008 -0.00003 3.14140 D32 -0.00014 0.00000 -0.00004 -0.00004 -0.00008 -0.00021 Item Value Threshold Converged? Maximum Force 0.002088 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.057373 0.001800 NO RMS Displacement 0.012845 0.001200 NO Predicted change in Energy=-1.747453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.952439 -2.559160 0.189011 2 6 0 -3.463739 -2.559295 0.184720 3 6 0 -2.792107 -1.246538 0.188817 4 6 0 -3.478481 -0.089197 0.195377 5 6 0 -4.937198 -0.089065 0.199219 6 6 0 -5.623801 -1.246278 0.196415 7 1 0 -1.702815 -1.263946 0.186000 8 1 0 -2.978717 0.877840 0.198037 9 1 0 -5.436775 0.878054 0.204513 10 1 0 -6.713095 -1.263487 0.199538 11 6 0 -2.739054 -3.688462 0.178716 12 6 0 -5.677377 -3.688230 0.186612 13 1 0 -1.659896 -3.700105 0.216132 14 1 0 -3.173319 -4.676409 0.227030 15 1 0 -5.243242 -4.677371 0.196238 16 1 0 -6.757142 -3.700398 0.195568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488705 0.000000 3 C 2.527847 1.474598 0.000000 4 C 2.876335 2.470165 1.345581 0.000000 5 C 2.470163 2.876339 2.437472 1.458723 0.000000 6 C 1.474599 2.527849 2.831705 2.437465 1.345575 7 H 3.498234 2.186044 1.089435 2.129110 3.441185 8 H 3.963411 3.471214 2.132578 1.088546 2.184160 9 H 3.471204 3.963412 3.392404 2.184165 1.088542 10 H 2.186044 3.498235 3.921039 3.441177 2.129102 11 C 2.484854 1.341724 2.442522 3.674471 4.217573 12 C 1.341768 2.484892 3.779769 4.217613 3.674509 13 H 3.484728 2.134545 2.702340 4.043060 4.876536 14 H 2.765765 2.137360 3.451203 4.597460 4.914852 15 H 2.138092 2.766407 4.216484 4.915864 4.598502 16 H 2.135281 3.485504 4.662937 4.877540 4.044000 6 7 8 9 10 6 C 0.000000 7 H 3.921040 0.000000 8 H 3.392396 2.493054 0.000000 9 H 2.132564 4.304761 2.458066 0.000000 10 H 1.089434 5.010298 4.304749 2.493033 0.000000 11 C 3.779728 2.636688 4.572629 5.303907 4.655528 12 C 2.442560 4.655567 5.303951 4.572654 2.636714 13 H 4.661996 2.436724 4.764158 5.935022 5.610009 14 H 4.215638 3.716043 5.557733 5.997983 4.917195 15 H 3.452133 4.917947 5.999037 5.558801 3.716864 16 H 2.703178 5.610937 5.936057 4.765047 2.437313 11 12 13 14 15 11 C 0.000000 12 C 2.938334 0.000000 13 H 1.079869 4.017607 0.000000 14 H 1.080259 2.692292 1.801038 0.000000 15 H 2.692435 1.080261 3.714272 2.070153 0.000000 16 H 4.018141 1.079871 5.097288 3.714482 1.801768 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621448 -0.744232 -0.002474 2 6 0 0.621196 0.744472 -0.004735 3 6 0 -0.691745 1.415753 -0.002366 4 6 0 -1.848914 0.729066 0.000928 5 6 0 -1.848666 -0.729655 0.002781 6 6 0 -0.691268 -1.415949 0.001371 7 1 0 -0.674621 2.505052 -0.003663 8 1 0 -2.816088 1.228571 0.002322 9 1 0 -2.815661 -1.229493 0.005447 10 1 0 -0.673775 -2.505242 0.003045 11 6 0 1.750180 1.469462 -0.007477 12 6 0 1.750714 -1.468869 -0.003588 13 1 0 1.761461 2.548571 0.031433 14 1 0 2.738144 1.035391 0.042233 15 1 0 2.739717 -1.034488 0.008622 16 1 0 1.763151 -2.548642 0.003921 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2204412 2.3554587 1.3604585 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6891663651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\lqe_xy_2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000003 -0.000085 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.875450689635E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 1.0035 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 0.001694056 0.002469246 -0.000584610 2 6 -0.001807334 0.002601862 -0.001033451 3 6 0.000261578 -0.001841151 -0.000601670 4 6 -0.000803170 0.000903892 0.000016959 5 6 0.000805930 0.000908070 -0.000003496 6 6 -0.000272646 -0.001862892 -0.000182171 7 1 0.000362728 0.000137594 -0.000025971 8 1 -0.000016874 0.000137429 0.000057849 9 1 0.000017675 0.000139360 0.000014931 10 1 -0.000363269 0.000136914 -0.000019904 11 6 0.001269365 -0.001479951 0.007101267 12 6 -0.001254322 -0.001529243 0.001655196 13 1 0.000015888 -0.000245848 -0.002455783 14 1 0.000209050 -0.000225706 -0.002727255 15 1 -0.000229726 -0.000065085 -0.000747920 16 1 0.000111069 -0.000184492 -0.000463971 ------------------------------------------------------------------- Cartesian Forces: Max 0.007101267 RMS 0.001489377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002473875 RMS 0.000718440 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= 9.61D-05 DEPred=-1.75D-04 R=-5.50D-01 Trust test=-5.50D-01 RLast= 1.24D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00236 0.00237 0.00240 0.00603 0.01510 Eigenvalues --- 0.01554 0.02152 0.02153 0.02154 0.02155 Eigenvalues --- 0.02155 0.02156 0.02156 0.06416 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16022 Eigenvalues --- 0.16047 0.22000 0.22334 0.24449 0.25000 Eigenvalues --- 0.25076 0.28522 0.33576 0.33713 0.33721 Eigenvalues --- 0.33744 0.35897 0.37230 0.37230 0.37231 Eigenvalues --- 0.39796 0.42346 0.43819 0.46453 0.46495 Eigenvalues --- 0.47825 0.61132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.92140685D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.40573 0.59427 Iteration 1 RMS(Cart)= 0.05095962 RMS(Int)= 0.00780847 Iteration 2 RMS(Cart)= 0.00671399 RMS(Int)= 0.00440923 Iteration 3 RMS(Cart)= 0.00009937 RMS(Int)= 0.00440782 Iteration 4 RMS(Cart)= 0.00000156 RMS(Int)= 0.00440782 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00440782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81325 -0.00024 0.00081 0.01768 0.01854 2.83179 R2 2.78659 -0.00057 -0.00008 0.02637 0.02631 2.81290 R3 2.53557 0.00224 0.00398 -0.03509 -0.03111 2.50446 R4 2.78659 -0.00056 -0.00010 0.02653 0.02645 2.81304 R5 2.53549 0.00244 0.00405 -0.03523 -0.03118 2.50431 R6 2.54278 0.00118 0.00397 -0.03337 -0.02942 2.51336 R7 2.05873 0.00036 0.00041 -0.00423 -0.00383 2.05491 R8 2.75659 -0.00027 -0.00336 0.04947 0.04606 2.80265 R9 2.05705 0.00011 0.00142 -0.01224 -0.01081 2.04624 R10 2.54277 0.00118 0.00400 -0.03344 -0.02947 2.51330 R11 2.05705 0.00012 0.00144 -0.01235 -0.01092 2.04613 R12 2.05873 0.00036 0.00040 -0.00420 -0.00379 2.05494 R13 2.04066 -0.00007 -0.00169 0.01886 0.01717 2.05782 R14 2.04139 0.00000 -0.00148 0.01627 0.01479 2.05618 R15 2.04140 -0.00004 -0.00149 0.01623 0.01475 2.05614 R16 2.04066 -0.00011 -0.00170 0.01882 0.01712 2.05778 A1 2.04359 0.00026 0.00066 -0.01092 -0.01019 2.03341 A2 2.14147 0.00017 0.00152 -0.01246 -0.01098 2.13050 A3 2.09812 -0.00043 -0.00218 0.02339 0.02116 2.11928 A4 2.04359 0.00024 0.00067 -0.01111 -0.01036 2.03323 A5 2.14147 0.00018 0.00150 -0.01222 -0.01076 2.13071 A6 2.09812 -0.00042 -0.00217 0.02333 0.02111 2.11923 A7 2.13340 -0.00015 -0.00142 0.01746 0.01604 2.14943 A8 2.02771 0.00022 0.00904 -0.08389 -0.07484 1.95286 A9 2.12208 -0.00007 -0.00762 0.06643 0.05881 2.18089 A10 2.10619 -0.00010 0.00075 -0.00640 -0.00572 2.10047 A11 2.12930 0.00013 -0.00659 0.05882 0.05227 2.18157 A12 2.04769 -0.00003 0.00584 -0.05242 -0.04655 2.00115 A13 2.10619 -0.00010 0.00076 -0.00653 -0.00584 2.10035 A14 2.04770 -0.00003 0.00582 -0.05222 -0.04637 2.00134 A15 2.12929 0.00013 -0.00658 0.05875 0.05220 2.18149 A16 2.13340 -0.00015 -0.00143 0.01750 0.01607 2.14947 A17 2.02771 0.00022 0.00904 -0.08385 -0.07481 1.95289 A18 2.12208 -0.00007 -0.00761 0.06635 0.05874 2.18082 A19 2.15158 0.00029 -0.00646 0.07995 0.05241 2.20399 A20 2.15596 0.00041 -0.00576 0.07165 0.04482 2.20078 A21 1.97178 -0.00036 0.01451 -0.12254 -0.12993 1.84186 A22 2.15718 0.00021 -0.00648 0.06233 0.05423 2.21141 A23 2.15280 0.00010 -0.00719 0.07067 0.06186 2.21466 A24 1.97300 -0.00029 0.01379 -0.13114 -0.11898 1.85402 D1 0.00043 -0.00012 -0.00036 -0.00173 -0.00207 -0.00164 D2 3.14089 0.00016 0.00052 0.00233 0.00282 -3.13947 D3 -3.14097 -0.00017 -0.00055 -0.00182 -0.00235 3.13987 D4 -0.00051 0.00011 0.00033 0.00225 0.00255 0.00204 D5 0.00003 0.00001 0.00005 0.00001 0.00006 0.00009 D6 -3.14154 0.00001 0.00002 0.00037 0.00038 -3.14116 D7 3.14144 0.00006 0.00024 0.00009 0.00032 -3.14142 D8 -0.00013 0.00005 0.00021 0.00045 0.00064 0.00052 D9 0.01646 -0.00061 -0.01045 -0.05351 -0.06390 -0.04744 D10 3.13506 0.00042 0.00387 0.05150 0.05532 -3.09281 D11 -3.12494 -0.00066 -0.01064 -0.05359 -0.06419 3.09406 D12 -0.00634 0.00037 0.00368 0.05141 0.05504 0.04870 D13 -0.00065 0.00017 0.00052 0.00233 0.00286 0.00222 D14 3.14118 0.00012 0.00027 0.00226 0.00256 -3.13945 D15 -3.14114 -0.00010 -0.00034 -0.00160 -0.00197 3.14007 D16 0.00069 -0.00016 -0.00059 -0.00167 -0.00228 -0.00159 D17 -3.09664 -0.00225 -0.02783 -0.19343 -0.21888 2.96766 D18 -0.05609 0.00218 0.03522 0.17886 0.21166 0.15557 D19 0.04379 -0.00195 -0.02692 -0.18926 -0.21377 -0.16998 D20 3.08434 0.00247 0.03613 0.18302 0.21677 -2.98208 D21 0.00038 -0.00011 -0.00034 -0.00114 -0.00150 -0.00112 D22 -3.14122 -0.00009 -0.00037 0.00000 -0.00036 -3.14157 D23 -3.14146 -0.00005 -0.00008 -0.00109 -0.00117 3.14055 D24 0.00013 -0.00003 -0.00011 0.00006 -0.00003 0.00010 D25 0.00012 -0.00002 0.00000 -0.00072 -0.00072 -0.00060 D26 3.14159 0.00002 0.00012 -0.00008 0.00001 -3.14159 D27 -3.14147 -0.00003 0.00003 -0.00181 -0.00175 3.13997 D28 0.00000 0.00001 0.00015 -0.00118 -0.00102 -0.00103 D29 -0.00032 0.00006 0.00014 0.00126 0.00141 0.00109 D30 3.14124 0.00007 0.00017 0.00088 0.00104 -3.14090 D31 3.14140 0.00002 0.00001 0.00060 0.00061 -3.14117 D32 -0.00021 0.00003 0.00005 0.00022 0.00024 0.00003 Item Value Threshold Converged? Maximum Force 0.002474 0.000450 NO RMS Force 0.000718 0.000300 NO Maximum Displacement 0.181925 0.001800 NO RMS Displacement 0.054007 0.001200 NO Predicted change in Energy=-9.705452D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.956884 -2.549447 0.221061 2 6 0 -3.458448 -2.549590 0.236700 3 6 0 -2.794009 -1.217607 0.220456 4 6 0 -3.465727 -0.069944 0.195944 5 6 0 -4.948757 -0.069849 0.181975 6 6 0 -5.620809 -1.217487 0.193143 7 1 0 -1.710173 -1.305035 0.231122 8 1 0 -3.013786 0.913979 0.183600 9 1 0 -5.400431 0.914010 0.162130 10 1 0 -6.704681 -1.304827 0.183647 11 6 0 -2.754904 -3.672415 0.259354 12 6 0 -5.660782 -3.672324 0.231316 13 1 0 -1.678589 -3.761335 0.119862 14 1 0 -3.149202 -4.678604 0.132713 15 1 0 -5.267513 -4.686606 0.209940 16 1 0 -6.744502 -3.764968 0.178980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498517 0.000000 3 C 2.540044 1.488597 0.000000 4 C 2.893460 2.479991 1.330013 0.000000 5 C 2.479920 2.893636 2.441673 1.483096 0.000000 6 C 1.488521 2.540118 2.826931 2.441565 1.329982 7 H 3.477038 2.146023 1.087409 2.146778 3.466486 8 H 3.971442 3.492399 2.143203 1.082824 2.170722 9 H 3.492240 3.971572 3.367585 2.170804 1.082766 10 H 2.145990 3.477107 3.911817 3.466397 2.146729 11 C 2.472092 1.325226 2.455427 3.672476 4.218703 12 C 1.325304 2.472010 3.774141 4.218609 3.672498 13 H 3.496589 2.156358 2.779359 4.101953 4.932031 14 H 2.794428 2.153868 3.480281 4.619949 4.947873 15 H 2.159644 2.800048 4.260550 4.955824 4.627832 16 H 2.162138 3.504087 4.700762 4.940026 4.108359 6 7 8 9 10 6 C 0.000000 7 H 3.911800 0.000000 8 H 3.367463 2.574041 0.000000 9 H 2.143083 4.306614 2.386742 0.000000 10 H 1.087427 4.994734 4.306484 2.573862 0.000000 11 C 3.774184 2.587807 4.594319 5.295617 4.605643 12 C 2.455459 4.605581 5.295568 4.594239 2.587864 13 H 4.692295 2.459022 4.862651 5.976015 5.594650 14 H 4.253449 3.668986 5.594453 6.028783 4.901673 15 H 3.487103 4.908171 6.037096 5.602397 3.674585 16 H 2.784340 5.603433 5.984214 4.868228 2.460468 11 12 13 14 15 11 C 0.000000 12 C 2.906014 0.000000 13 H 1.088953 3.984747 0.000000 14 H 1.088083 2.707463 1.733277 0.000000 15 H 2.710024 1.088065 3.707374 2.119734 0.000000 16 H 3.991481 1.088931 5.066260 3.709859 1.741227 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625778 -0.748315 0.008135 2 6 0 0.624045 0.750183 0.015364 3 6 0 -0.708923 1.412794 0.007482 4 6 0 -1.855856 0.739464 -0.002842 5 6 0 -1.854081 -0.743620 -0.008487 6 6 0 -0.705486 -1.414112 -0.003965 7 1 0 -0.622862 2.496786 0.011272 8 1 0 -2.840458 1.190053 -0.008790 9 1 0 -2.837471 -1.196673 -0.016866 10 1 0 -0.616776 -2.497906 -0.008171 11 6 0 1.746081 1.455298 0.023877 12 6 0 1.749648 -1.450690 0.012148 13 1 0 1.832284 2.530926 -0.122454 14 1 0 2.751610 1.061598 -0.109677 15 1 0 2.763164 -1.056234 -0.020640 16 1 0 1.843273 -2.534566 -0.034945 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2404336 2.3351242 1.3574367 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.5586622323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\lqe_xy_2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000039 -0.000524 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942799523992E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 1.0038 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 0.015701420 0.020440458 0.002402337 2 6 -0.016317235 0.021381550 0.003004076 3 6 0.007107765 -0.025262839 0.001733299 4 6 -0.021715255 0.010188515 -0.000467855 5 6 0.021740352 0.010185322 0.000057756 6 6 -0.007216953 -0.025350738 0.000612364 7 1 0.002737098 0.006330198 0.000050173 8 1 0.004550395 0.000588517 -0.000055774 9 1 -0.004543504 0.000613923 -0.000062317 10 1 -0.002728295 0.006332444 -0.000050132 11 6 0.017873933 -0.023661417 -0.022650321 12 6 -0.018325516 -0.024189996 -0.006725495 13 1 -0.001631193 0.006727067 0.008700758 14 1 -0.005095761 0.003643924 0.008404633 15 1 0.004921314 0.004927287 0.002659200 16 1 0.002941434 0.007105786 0.002387295 ------------------------------------------------------------------- Cartesian Forces: Max 0.025350738 RMS 0.011894570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017083582 RMS 0.005052153 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 6 4 DE= 6.83D-03 DEPred=-9.71D-04 R=-7.04D+00 Trust test=-7.04D+00 RLast= 4.80D-01 DXMaxT set to 2.12D-01 ITU= -1 -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.90297. Iteration 1 RMS(Cart)= 0.04552015 RMS(Int)= 0.00340235 Iteration 2 RMS(Cart)= 0.00328322 RMS(Int)= 0.00020831 Iteration 3 RMS(Cart)= 0.00000994 RMS(Int)= 0.00020808 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83179 -0.00234 -0.01551 0.00000 -0.01551 2.81627 R2 2.81290 -0.00606 -0.02388 0.00000 -0.02389 2.78901 R3 2.50446 0.01584 0.03414 0.00000 0.03414 2.53860 R4 2.81304 -0.00604 -0.02403 0.00000 -0.02404 2.78901 R5 2.50431 0.01708 0.03431 0.00000 0.03431 2.53863 R6 2.51336 0.01284 0.03260 0.00000 0.03261 2.54597 R7 2.05491 0.00222 0.00407 0.00000 0.00407 2.05898 R8 2.80265 -0.01016 -0.04669 0.00000 -0.04669 2.75596 R9 2.04624 0.00243 0.01193 0.00000 0.01193 2.05817 R10 2.51330 0.01287 0.03268 0.00000 0.03268 2.54598 R11 2.04613 0.00245 0.01204 0.00000 0.01204 2.05817 R12 2.05494 0.00221 0.00404 0.00000 0.00404 2.05898 R13 2.05782 -0.00328 -0.01808 0.00000 -0.01808 2.03975 R14 2.05618 -0.00250 -0.01561 0.00000 -0.01561 2.04057 R15 2.05614 -0.00287 -0.01558 0.00000 -0.01558 2.04057 R16 2.05778 -0.00365 -0.01804 0.00000 -0.01804 2.03974 A1 2.03341 0.00236 0.01020 0.00000 0.01019 2.04360 A2 2.13050 0.00230 0.01223 0.00000 0.01223 2.14273 A3 2.11928 -0.00466 -0.02243 0.00000 -0.02242 2.09686 A4 2.03323 0.00228 0.01038 0.00000 0.01037 2.04360 A5 2.13071 0.00235 0.01200 0.00000 0.01200 2.14271 A6 2.11923 -0.00463 -0.02237 0.00000 -0.02236 2.09687 A7 2.14943 -0.00256 -0.01664 0.00000 -0.01664 2.13280 A8 1.95286 0.00799 0.08132 0.00000 0.08132 2.03418 A9 2.18089 -0.00543 -0.06468 0.00000 -0.06468 2.11621 A10 2.10047 0.00026 0.00631 0.00000 0.00632 2.10679 A11 2.18157 -0.00411 -0.05721 0.00000 -0.05722 2.12435 A12 2.00115 0.00385 0.05090 0.00000 0.05090 2.05205 A13 2.10035 0.00025 0.00643 0.00000 0.00644 2.10680 A14 2.00134 0.00384 0.05071 0.00000 0.05071 2.05204 A15 2.18149 -0.00409 -0.05714 0.00000 -0.05715 2.12435 A16 2.14947 -0.00260 -0.01668 0.00000 -0.01668 2.13279 A17 1.95289 0.00801 0.08128 0.00000 0.08128 2.03418 A18 2.18082 -0.00541 -0.06460 0.00000 -0.06460 2.11622 A19 2.20399 -0.00331 -0.05715 0.00000 -0.05613 2.14786 A20 2.20078 -0.00251 -0.04921 0.00000 -0.04820 2.15258 A21 1.84186 0.00843 0.13937 0.00000 0.14038 1.98224 A22 2.21141 -0.00397 -0.05881 0.00000 -0.05873 2.15268 A23 2.21466 -0.00484 -0.06678 0.00000 -0.06669 2.14797 A24 1.85402 0.00902 0.12838 0.00000 0.12847 1.98249 D1 -0.00164 0.00035 0.00132 0.00000 0.00132 -0.00032 D2 -3.13947 -0.00051 -0.00175 0.00000 -0.00175 -3.14122 D3 3.13987 0.00051 0.00128 0.00000 0.00128 3.14114 D4 0.00204 -0.00035 -0.00180 0.00000 -0.00179 0.00025 D5 0.00009 -0.00004 0.00003 0.00000 0.00003 0.00012 D6 -3.14116 0.00000 -0.00031 0.00000 -0.00030 -3.14146 D7 -3.14142 -0.00019 0.00007 0.00000 0.00007 -3.14135 D8 0.00052 -0.00016 -0.00027 0.00000 -0.00027 0.00025 D9 -0.04744 0.00190 0.04183 0.00000 0.04183 -0.00562 D10 -3.09281 -0.00187 -0.04407 0.00000 -0.04407 -3.13687 D11 3.09406 0.00207 0.04178 0.00000 0.04178 3.13584 D12 0.04870 -0.00171 -0.04411 0.00000 -0.04411 0.00459 D13 0.00222 -0.00050 -0.00179 0.00000 -0.00180 0.00042 D14 -3.13945 -0.00040 -0.00190 0.00000 -0.00190 -3.14135 D15 3.14007 0.00037 0.00126 0.00000 0.00127 3.14134 D16 -0.00159 0.00047 0.00116 0.00000 0.00116 -0.00043 D17 2.96766 0.00705 0.15536 0.00000 0.15534 3.12301 D18 0.15557 -0.00591 -0.13761 0.00000 -0.13760 0.01797 D19 -0.16998 0.00613 0.15213 0.00000 0.15211 -0.01787 D20 -2.98208 -0.00682 -0.14084 0.00000 -0.14083 -3.12291 D21 -0.00112 0.00030 0.00083 0.00000 0.00083 -0.00029 D22 -3.14157 0.00020 -0.00024 0.00000 -0.00025 3.14136 D23 3.14055 0.00019 0.00094 0.00000 0.00094 3.14149 D24 0.00010 0.00008 -0.00014 0.00000 -0.00014 -0.00004 D25 -0.00060 0.00005 0.00065 0.00000 0.00065 0.00005 D26 -3.14159 -0.00009 0.00018 0.00000 0.00018 -3.14141 D27 3.13997 0.00014 0.00162 0.00000 0.00162 3.14159 D28 -0.00103 0.00001 0.00115 0.00000 0.00115 0.00013 D29 0.00109 -0.00018 -0.00106 0.00000 -0.00106 0.00003 D30 -3.14090 -0.00021 -0.00068 0.00000 -0.00068 -3.14158 D31 -3.14117 -0.00002 -0.00053 0.00000 -0.00053 3.14149 D32 0.00003 -0.00006 -0.00015 0.00000 -0.00015 -0.00012 Item Value Threshold Converged? Maximum Force 0.017084 0.000450 NO RMS Force 0.005052 0.000300 NO Maximum Displacement 0.132964 0.001800 NO RMS Displacement 0.046066 0.001200 NO Predicted change in Energy=-3.572050D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.953262 -2.561454 0.199425 2 6 0 -3.462956 -2.561548 0.201760 3 6 0 -2.790776 -1.247630 0.199071 4 6 0 -3.478737 -0.089259 0.195175 5 6 0 -4.937125 -0.089160 0.193077 6 6 0 -5.625261 -1.247444 0.195056 7 1 0 -1.701262 -1.257964 0.200570 8 1 0 -2.974522 0.876133 0.193423 9 1 0 -5.441198 0.876301 0.189752 10 1 0 -6.714777 -1.257640 0.193502 11 6 0 -2.735931 -3.691195 0.205330 12 6 0 -5.680446 -3.690984 0.200995 13 1 0 -1.656664 -3.696936 0.190223 14 1 0 -3.173292 -4.678371 0.190559 15 1 0 -5.243190 -4.678313 0.198979 16 1 0 -6.759800 -3.696585 0.195048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490308 0.000000 3 C 2.530312 1.475878 0.000000 4 C 2.878540 2.472349 1.347267 0.000000 5 C 2.472354 2.878533 2.439037 1.458390 0.000000 6 C 1.475881 2.530312 2.834488 2.439049 1.347277 7 H 3.503511 2.191552 1.089564 2.127279 3.440489 8 H 3.966415 3.472217 2.131704 1.089136 2.187145 9 H 3.472224 3.966409 3.396455 2.187142 1.089136 10 H 2.191553 3.503511 3.924018 3.440505 2.127297 11 C 2.488555 1.343383 2.444189 3.677745 4.221381 12 C 1.343368 2.488551 3.784201 4.221372 3.677733 13 H 3.486684 2.133525 2.699146 4.041696 4.876215 14 H 2.765811 2.136579 3.452011 4.599268 4.916499 15 H 2.136622 2.765852 4.217099 4.916577 4.599352 16 H 2.133571 3.486766 4.663749 4.876288 4.041740 6 7 8 9 10 6 C 0.000000 7 H 3.924017 0.000000 8 H 3.396469 2.485078 0.000000 9 H 2.131713 4.306081 2.466679 0.000000 10 H 1.089565 5.013520 4.306100 2.485100 0.000000 11 C 3.784211 2.644083 4.573571 5.308553 4.664070 12 C 2.444170 4.664064 5.308544 4.573561 2.644061 13 H 4.663668 2.439402 4.759172 5.936093 5.615575 14 H 4.217041 3.723729 5.558060 5.999815 4.923772 15 H 3.452081 4.923824 5.999897 5.558151 3.723790 16 H 2.699162 5.615667 5.936168 4.759205 2.439362 11 12 13 14 15 11 C 0.000000 12 C 2.944518 0.000000 13 H 1.079388 4.023801 0.000000 14 H 1.079824 2.694599 1.806482 0.000000 15 H 2.694585 1.079823 3.718379 2.069914 0.000000 16 H 4.023886 1.079385 5.103138 3.718462 1.806630 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622490 -0.745145 0.001007 2 6 0 0.622468 0.745162 0.001862 3 6 0 -0.691508 1.417235 0.000822 4 6 0 -1.849828 0.729179 -0.000349 5 6 0 -1.849812 -0.729211 -0.000999 6 6 0 -0.691471 -1.417253 -0.000378 7 1 0 -0.681259 2.506751 0.001221 8 1 0 -2.815262 1.233315 -0.000900 9 1 0 -2.815237 -1.233364 -0.002121 10 1 0 -0.681189 -2.506769 -0.000869 11 6 0 1.752060 1.472280 0.002720 12 6 0 1.752080 -1.472238 0.001308 13 1 0 1.757687 2.551532 -0.013469 14 1 0 2.739244 1.034982 -0.013357 15 1 0 2.739369 -1.034906 -0.002882 16 1 0 1.757759 -2.551597 -0.003577 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2122428 2.3527969 1.3580814 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.5948112638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\lqe_xy_2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000062 0.000607 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873671398716E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 1.0035 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 0.001255295 0.002194881 0.000283772 2 6 -0.001253474 0.002185069 0.000380391 3 6 -0.001490193 -0.000849484 0.000183989 4 6 0.000044693 -0.000585903 -0.000010348 5 6 -0.000053729 -0.000594797 -0.000001821 6 6 0.001497941 -0.000839587 0.000049318 7 1 0.000115453 -0.000555663 0.000013473 8 1 -0.000569893 0.000034768 -0.000017591 9 1 0.000569653 0.000033789 0.000003077 10 1 -0.000114058 -0.000554031 0.000008941 11 6 -0.000557199 0.000865342 -0.002568457 12 6 0.000548649 0.000846120 -0.000741101 13 1 0.000035948 -0.000716806 0.000934162 14 1 0.000646196 -0.000379726 0.000943243 15 1 -0.000654022 -0.000366083 0.000293459 16 1 -0.000021258 -0.000717889 0.000245493 ------------------------------------------------------------------- Cartesian Forces: Max 0.002568457 RMS 0.000843770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002189193 RMS 0.000588053 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 Update second derivatives using D2CorX and points 2 3 5 6 4 7 ITU= 0 -1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.01501 0.01543 Eigenvalues --- 0.02151 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02156 0.04450 0.09151 0.15786 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16148 0.20783 0.22000 0.24449 0.24783 Eigenvalues --- 0.25000 0.26159 0.28525 0.33634 0.33713 Eigenvalues --- 0.33721 0.33780 0.37113 0.37230 0.37230 Eigenvalues --- 0.37240 0.42353 0.42871 0.45100 0.46454 Eigenvalues --- 0.46654 0.52998 RFO step: Lambda=-1.96240647D-04 EMin= 2.36823597D-03 Quartic linear search produced a step of -0.00316. Iteration 1 RMS(Cart)= 0.00791402 RMS(Int)= 0.00011198 Iteration 2 RMS(Cart)= 0.00011599 RMS(Int)= 0.00004884 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81627 -0.00211 -0.00001 -0.00906 -0.00906 2.80721 R2 2.78901 -0.00219 -0.00001 -0.00910 -0.00911 2.77990 R3 2.53860 0.00027 0.00001 -0.00047 -0.00045 2.53814 R4 2.78901 -0.00219 -0.00001 -0.00909 -0.00910 2.77991 R5 2.53863 0.00026 0.00001 -0.00020 -0.00019 2.53843 R6 2.54597 -0.00067 0.00001 -0.00220 -0.00219 2.54377 R7 2.05898 0.00012 0.00000 0.00069 0.00069 2.05966 R8 2.75596 -0.00092 -0.00002 -0.00326 -0.00327 2.75268 R9 2.05817 -0.00023 0.00000 -0.00128 -0.00127 2.05689 R10 2.54598 -0.00069 0.00001 -0.00226 -0.00225 2.54374 R11 2.05817 -0.00023 0.00000 -0.00128 -0.00128 2.05689 R12 2.05898 0.00012 0.00000 0.00068 0.00068 2.05966 R13 2.03975 0.00003 -0.00001 -0.00005 -0.00006 2.03969 R14 2.04057 0.00007 -0.00001 0.00018 0.00017 2.04074 R15 2.04057 0.00007 -0.00001 0.00011 0.00010 2.04067 R16 2.03974 0.00002 -0.00001 -0.00013 -0.00013 2.03961 A1 2.04360 0.00031 0.00000 0.00177 0.00178 2.04537 A2 2.14273 -0.00016 0.00000 -0.00081 -0.00081 2.14192 A3 2.09686 -0.00016 -0.00001 -0.00096 -0.00097 2.09589 A4 2.04360 0.00031 0.00000 0.00172 0.00173 2.04533 A5 2.14271 -0.00015 0.00000 -0.00077 -0.00077 2.14194 A6 2.09687 -0.00016 -0.00001 -0.00095 -0.00096 2.09591 A7 2.13280 -0.00010 -0.00001 -0.00103 -0.00104 2.13176 A8 2.03418 -0.00052 0.00003 -0.00583 -0.00580 2.02838 A9 2.11621 0.00062 -0.00002 0.00686 0.00684 2.12305 A10 2.10679 -0.00022 0.00000 -0.00071 -0.00071 2.10608 A11 2.12435 0.00064 -0.00002 0.00632 0.00630 2.13065 A12 2.05205 -0.00043 0.00002 -0.00561 -0.00559 2.04646 A13 2.10680 -0.00022 0.00000 -0.00072 -0.00072 2.10607 A14 2.05204 -0.00043 0.00002 -0.00559 -0.00558 2.04647 A15 2.12435 0.00064 -0.00002 0.00632 0.00630 2.13065 A16 2.13279 -0.00009 -0.00001 -0.00103 -0.00103 2.13175 A17 2.03418 -0.00052 0.00003 -0.00581 -0.00578 2.02839 A18 2.11622 0.00062 -0.00002 0.00684 0.00682 2.12304 A19 2.14786 0.00049 -0.00002 0.00561 0.00547 2.15333 A20 2.15258 0.00055 -0.00002 0.00634 0.00620 2.15878 A21 1.98224 -0.00099 0.00004 -0.01110 -0.01118 1.97106 A22 2.15268 0.00053 -0.00002 0.00582 0.00560 2.15828 A23 2.14797 0.00047 -0.00002 0.00513 0.00490 2.15287 A24 1.98249 -0.00100 0.00004 -0.01063 -0.01080 1.97170 D1 -0.00032 0.00004 0.00000 0.00036 0.00036 0.00003 D2 -3.14122 -0.00006 0.00000 -0.00079 -0.00079 3.14117 D3 3.14114 0.00006 0.00000 0.00069 0.00069 -3.14135 D4 0.00025 -0.00004 0.00000 -0.00046 -0.00046 -0.00022 D5 0.00012 0.00000 0.00000 -0.00003 -0.00003 0.00009 D6 -3.14146 0.00000 0.00000 0.00004 0.00004 -3.14142 D7 -3.14135 -0.00002 0.00000 -0.00035 -0.00035 3.14148 D8 0.00025 -0.00002 0.00000 -0.00028 -0.00028 -0.00003 D9 -0.00562 0.00024 0.00001 0.01365 0.01366 0.00804 D10 -3.13687 -0.00022 -0.00001 -0.02672 -0.02674 3.11958 D11 3.13584 0.00026 0.00001 0.01399 0.01400 -3.13334 D12 0.00459 -0.00020 -0.00001 -0.02638 -0.02639 -0.02180 D13 0.00042 -0.00006 0.00000 -0.00056 -0.00056 -0.00014 D14 -3.14135 -0.00005 0.00000 -0.00043 -0.00043 3.14140 D15 3.14134 0.00004 0.00000 0.00056 0.00056 -3.14129 D16 -0.00043 0.00006 0.00000 0.00069 0.00069 0.00025 D17 3.12301 0.00086 0.00005 0.02764 0.02769 -3.13248 D18 0.01797 -0.00076 -0.00005 -0.00282 -0.00287 0.01510 D19 -0.01787 0.00075 0.00005 0.02646 0.02651 0.00864 D20 -3.12291 -0.00087 -0.00005 -0.00400 -0.00405 -3.12696 D21 -0.00029 0.00004 0.00000 0.00041 0.00041 0.00012 D22 3.14136 0.00003 0.00000 0.00016 0.00016 3.14152 D23 3.14149 0.00002 0.00000 0.00028 0.00028 -3.14142 D24 -0.00004 0.00001 0.00000 0.00003 0.00003 -0.00002 D25 0.00005 0.00001 0.00000 -0.00005 -0.00005 0.00001 D26 -3.14141 -0.00001 0.00000 -0.00035 -0.00035 3.14142 D27 3.14159 0.00001 0.00000 0.00019 0.00019 -3.14140 D28 0.00013 0.00000 0.00000 -0.00011 -0.00011 0.00001 D29 0.00003 -0.00002 0.00000 -0.00014 -0.00014 -0.00011 D30 -3.14158 -0.00003 0.00000 -0.00022 -0.00022 3.14139 D31 3.14149 0.00000 0.00000 0.00018 0.00018 -3.14152 D32 -0.00012 -0.00001 0.00000 0.00010 0.00010 -0.00002 Item Value Threshold Converged? Maximum Force 0.002189 0.000450 NO RMS Force 0.000588 0.000300 NO Maximum Displacement 0.033114 0.001800 NO RMS Displacement 0.007940 0.001200 NO Predicted change in Energy=-9.855314D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.950919 -2.556572 0.193684 2 6 0 -3.465407 -2.556701 0.196060 3 6 0 -2.793129 -1.248239 0.197058 4 6 0 -3.479675 -0.090373 0.195736 5 6 0 -4.936330 -0.090268 0.193379 6 6 0 -5.623023 -1.248026 0.192488 7 1 0 -1.703361 -1.266809 0.198988 8 1 0 -2.981173 0.877224 0.196543 9 1 0 -5.434703 0.877393 0.192559 10 1 0 -6.712790 -1.266440 0.190918 11 6 0 -2.739333 -3.686841 0.197804 12 6 0 -5.677080 -3.686475 0.192862 13 1 0 -1.660094 -3.699238 0.207747 14 1 0 -3.171421 -4.676450 0.184053 15 1 0 -5.244585 -4.675926 0.201078 16 1 0 -6.756176 -3.698309 0.210987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485513 0.000000 3 C 2.523451 1.471065 0.000000 4 C 2.871707 2.466369 1.346106 0.000000 5 C 2.466348 2.871744 2.436027 1.456658 0.000000 6 C 1.471061 2.523480 2.829898 2.436004 1.346087 7 H 3.494302 2.183721 1.089927 2.130564 3.440403 8 H 3.958644 3.467899 2.133765 1.088461 2.181443 9 H 3.467877 3.958679 3.390612 2.181448 1.088459 10 H 2.183722 3.494323 3.919709 3.440377 2.130539 11 C 2.483674 1.343281 2.439195 3.671879 4.214518 12 C 1.343127 2.483524 3.776531 4.214327 3.671705 13 H 3.483592 2.136513 2.700237 4.041649 4.874280 14 H 2.767776 2.140072 3.449044 4.596440 4.914068 15 H 2.139616 2.767059 4.214106 4.913475 4.596014 16 H 2.136075 3.483196 4.659268 4.873695 4.041053 6 7 8 9 10 6 C 0.000000 7 H 3.919712 0.000000 8 H 3.390587 2.495934 0.000000 9 H 2.133746 4.303551 2.453533 0.000000 10 H 1.089924 5.009436 4.303522 2.495903 0.000000 11 C 3.776707 2.632450 4.570468 5.300687 4.652607 12 C 2.439048 4.652447 5.300498 4.570300 2.632350 13 H 4.659773 2.432830 4.763337 5.932408 5.607899 14 H 4.214797 3.712287 5.556946 5.997307 4.916250 15 H 3.448737 4.915522 5.996710 5.556579 3.712186 16 H 2.699679 5.607431 5.931809 4.762739 2.432339 11 12 13 14 15 11 C 0.000000 12 C 2.937751 0.000000 13 H 1.079356 4.017034 0.000000 14 H 1.079915 2.694152 1.799893 0.000000 15 H 2.693434 1.079876 3.715177 2.073234 0.000000 16 H 4.016882 1.079314 5.096084 3.715906 1.800206 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618797 -0.742906 -0.001095 2 6 0 0.619136 0.742607 -0.000345 3 6 0 -0.689230 1.415071 0.000516 4 6 0 -1.847194 0.728688 0.000475 5 6 0 -1.847506 -0.727969 -0.000288 6 6 0 -0.689845 -1.414826 -0.000957 7 1 0 -0.670506 2.504838 0.001244 8 1 0 -2.814720 1.227328 0.001178 9 1 0 -2.815238 -1.226205 -0.000120 10 1 0 -0.671585 -2.504597 -0.001343 11 6 0 1.749379 1.468523 0.000088 12 6 0 1.748596 -1.469228 -0.001639 13 1 0 1.761933 2.547770 0.008843 14 1 0 2.738921 1.036279 -0.013643 15 1 0 2.738112 -1.036865 0.005651 16 1 0 1.760286 -2.548306 0.017662 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2244021 2.3600915 1.3626861 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7733821228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\lqe_xy_2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000112 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873372319499E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 1.0035 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 -0.000153050 -0.000949876 -0.000545632 2 6 0.000288057 -0.001125341 -0.000165070 3 6 0.001323226 0.000522640 0.000286139 4 6 0.000767096 0.000935096 0.000006649 5 6 -0.000754062 0.000952106 0.000021402 6 6 -0.001329132 0.000527822 0.000029701 7 1 0.000192939 0.000353548 -0.000021362 8 1 0.000247634 0.000120129 -0.000033254 9 1 -0.000246788 0.000122773 -0.000008681 10 1 -0.000196140 0.000352541 -0.000027597 11 6 0.000434543 -0.000686569 -0.000429856 12 6 -0.000480304 -0.000801516 0.002099864 13 1 0.000108770 -0.000040756 -0.000086413 14 1 -0.000005314 -0.000062905 0.000388376 15 1 -0.000042715 -0.000119694 -0.000617435 16 1 -0.000154760 -0.000099996 -0.000896832 ------------------------------------------------------------------- Cartesian Forces: Max 0.002099864 RMS 0.000607395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002195000 RMS 0.000570420 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 5 6 4 7 8 DE= -2.99D-05 DEPred=-9.86D-05 R= 3.03D-01 Trust test= 3.03D-01 RLast= 6.51D-02 DXMaxT set to 2.12D-01 ITU= 0 0 -1 -1 1 1 1 0 Eigenvalues --- 0.00229 0.00237 0.00482 0.01499 0.01546 Eigenvalues --- 0.02151 0.02153 0.02153 0.02155 0.02155 Eigenvalues --- 0.02156 0.02156 0.04158 0.07246 0.15949 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16025 Eigenvalues --- 0.16331 0.22000 0.22042 0.24450 0.25000 Eigenvalues --- 0.25221 0.28515 0.32272 0.33624 0.33713 Eigenvalues --- 0.33722 0.34409 0.37230 0.37230 0.37235 Eigenvalues --- 0.37667 0.42342 0.43073 0.46453 0.46507 Eigenvalues --- 0.47359 0.56006 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-4.58649318D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59019 0.40981 Iteration 1 RMS(Cart)= 0.02185162 RMS(Int)= 0.00134157 Iteration 2 RMS(Cart)= 0.00104572 RMS(Int)= 0.00085784 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00085783 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80721 0.00183 0.00371 -0.00979 -0.00607 2.80114 R2 2.77990 0.00220 0.00373 -0.00979 -0.00605 2.77385 R3 2.53814 0.00123 0.00019 0.00236 0.00255 2.54069 R4 2.77991 0.00217 0.00373 -0.00978 -0.00605 2.77386 R5 2.53843 0.00096 0.00008 0.00255 0.00263 2.54106 R6 2.54377 0.00117 0.00090 -0.00101 -0.00011 2.54366 R7 2.05966 0.00019 -0.00028 0.00160 0.00132 2.06099 R8 2.75268 0.00153 0.00134 -0.00191 -0.00057 2.75211 R9 2.05689 0.00022 0.00052 -0.00148 -0.00095 2.05594 R10 2.54374 0.00120 0.00092 -0.00105 -0.00013 2.54361 R11 2.05689 0.00022 0.00052 -0.00148 -0.00095 2.05594 R12 2.05966 0.00019 -0.00028 0.00160 0.00132 2.06098 R13 2.03969 0.00011 0.00002 0.00006 0.00008 2.03977 R14 2.04074 0.00005 -0.00007 0.00037 0.00030 2.04105 R15 2.04067 0.00009 -0.00004 0.00028 0.00023 2.04090 R16 2.03961 0.00014 0.00006 -0.00006 0.00000 2.03961 A1 2.04537 -0.00017 -0.00073 0.00238 0.00165 2.04703 A2 2.14192 0.00010 0.00033 -0.00050 -0.00016 2.14175 A3 2.09589 0.00008 0.00040 -0.00189 -0.00149 2.09440 A4 2.04533 -0.00015 -0.00071 0.00234 0.00163 2.04696 A5 2.14194 0.00009 0.00032 -0.00045 -0.00013 2.14181 A6 2.09591 0.00006 0.00039 -0.00189 -0.00150 2.09441 A7 2.13176 0.00009 0.00043 -0.00143 -0.00100 2.13075 A8 2.02838 0.00032 0.00238 -0.00705 -0.00468 2.02370 A9 2.12305 -0.00041 -0.00280 0.00848 0.00568 2.12873 A10 2.10608 0.00007 0.00029 -0.00092 -0.00063 2.10545 A11 2.13065 -0.00020 -0.00258 0.00882 0.00624 2.13689 A12 2.04646 0.00014 0.00229 -0.00790 -0.00561 2.04085 A13 2.10607 0.00007 0.00030 -0.00094 -0.00065 2.10542 A14 2.04647 0.00013 0.00228 -0.00788 -0.00560 2.04087 A15 2.13065 -0.00020 -0.00258 0.00883 0.00625 2.13690 A16 2.13175 0.00009 0.00042 -0.00143 -0.00100 2.13075 A17 2.02839 0.00032 0.00237 -0.00704 -0.00467 2.02372 A18 2.12304 -0.00041 -0.00279 0.00846 0.00567 2.12871 A19 2.15333 0.00004 -0.00224 0.00852 0.00615 2.15948 A20 2.15878 0.00001 -0.00254 0.00973 0.00706 2.16584 A21 1.97106 -0.00004 0.00458 -0.01803 -0.01358 1.95748 A22 2.15828 0.00006 -0.00229 0.01037 0.00390 2.16218 A23 2.15287 0.00010 -0.00201 0.00925 0.00307 2.15593 A24 1.97170 -0.00013 0.00442 -0.01578 -0.01558 1.95612 D1 0.00003 0.00005 -0.00015 0.00155 0.00141 0.00144 D2 3.14117 0.00003 0.00033 -0.00014 0.00019 3.14136 D3 -3.14135 -0.00002 -0.00028 0.00005 -0.00023 -3.14158 D4 -0.00022 -0.00004 0.00019 -0.00164 -0.00145 -0.00167 D5 0.00009 -0.00004 0.00001 -0.00109 -0.00108 -0.00099 D6 -3.14142 -0.00005 -0.00002 -0.00101 -0.00103 3.14074 D7 3.14148 0.00003 0.00015 0.00037 0.00052 -3.14119 D8 -0.00003 0.00002 0.00011 0.00045 0.00057 0.00054 D9 0.00804 -0.00049 -0.00560 -0.07878 -0.08414 -0.07610 D10 3.11958 0.00080 0.01096 0.09006 0.10077 -3.06284 D11 -3.13334 -0.00056 -0.00574 -0.08032 -0.08582 3.06403 D12 -0.02180 0.00073 0.01082 0.08851 0.09909 0.07729 D13 -0.00014 -0.00004 0.00023 -0.00134 -0.00111 -0.00124 D14 3.14140 0.00000 0.00018 -0.00069 -0.00051 3.14089 D15 -3.14129 -0.00002 -0.00023 0.00031 0.00008 -3.14121 D16 0.00025 0.00002 -0.00028 0.00096 0.00067 0.00093 D17 -3.13248 -0.00006 -0.01135 0.01852 0.00716 -3.12532 D18 0.01510 -0.00032 0.00117 -0.03209 -0.03092 -0.01582 D19 0.00864 -0.00009 -0.01086 0.01678 0.00591 0.01455 D20 -3.12696 -0.00034 0.00166 -0.03383 -0.03217 3.12406 D21 0.00012 0.00001 -0.00017 0.00053 0.00036 0.00048 D22 3.14152 0.00004 -0.00006 0.00064 0.00058 -3.14109 D23 -3.14142 -0.00003 -0.00011 -0.00015 -0.00026 3.14150 D24 -0.00002 0.00000 -0.00001 -0.00004 -0.00005 -0.00007 D25 0.00001 0.00000 0.00002 0.00003 0.00005 0.00006 D26 3.14142 0.00002 0.00014 -0.00009 0.00005 3.14147 D27 -3.14140 -0.00002 -0.00008 -0.00007 -0.00015 -3.14155 D28 0.00001 0.00000 0.00005 -0.00020 -0.00015 -0.00014 D29 -0.00011 0.00001 0.00006 0.00028 0.00033 0.00022 D30 3.14139 0.00002 0.00009 0.00019 0.00028 -3.14152 D31 -3.14152 -0.00001 -0.00007 0.00041 0.00034 -3.14118 D32 -0.00002 0.00000 -0.00004 0.00032 0.00028 0.00026 Item Value Threshold Converged? Maximum Force 0.002195 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.097251 0.001800 NO RMS Displacement 0.021881 0.001200 NO Predicted change in Energy=-1.089106D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.949419 -2.552659 0.211503 2 6 0 -3.467162 -2.552803 0.200270 3 6 0 -2.794266 -1.248306 0.189343 4 6 0 -3.480073 -0.090070 0.187950 5 6 0 -4.936394 -0.089961 0.197985 6 6 0 -5.622245 -1.248089 0.208897 7 1 0 -1.703961 -1.273775 0.181881 8 1 0 -2.987275 0.879841 0.179412 9 1 0 -5.429132 0.880013 0.196372 10 1 0 -6.712549 -1.273400 0.216475 11 6 0 -2.740464 -3.684196 0.201712 12 6 0 -5.676075 -3.683796 0.222072 13 1 0 -1.661255 -3.703346 0.208260 14 1 0 -3.165610 -4.676800 0.225178 15 1 0 -5.249880 -4.673883 0.155110 16 1 0 -6.753440 -3.700818 0.159524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482299 0.000000 3 C 2.519229 1.467863 0.000000 4 C 2.867731 2.462798 1.346048 0.000000 5 C 2.462770 2.867793 2.435272 1.456355 0.000000 6 C 1.467858 2.519273 2.828047 2.435231 1.346020 7 H 3.488469 2.178331 1.090627 2.134425 3.442426 8 H 3.953872 3.466089 2.136905 1.087957 2.177137 9 H 3.466063 3.953931 3.387080 2.177146 1.087954 10 H 2.178338 3.488505 3.918457 3.442381 2.134384 11 C 2.481926 1.344672 2.436516 3.669463 4.211965 12 C 1.344474 2.481716 3.773262 4.211705 3.669244 13 H 3.483692 2.141288 2.703940 4.045278 4.876801 14 H 2.773831 2.145442 3.448732 4.597649 4.916860 15 H 2.143140 2.771119 4.214949 4.913720 4.594829 16 H 2.139033 3.481267 4.657335 4.873730 4.042452 6 7 8 9 10 6 C 0.000000 7 H 3.918462 0.000000 8 H 3.387038 2.506983 0.000000 9 H 2.136883 4.303012 2.441916 0.000000 10 H 1.090623 5.008707 4.302962 2.506940 0.000000 11 C 3.773505 2.623902 4.570761 5.297261 4.646463 12 C 2.436337 4.646235 5.297004 4.570557 2.623798 13 H 4.660229 2.430089 4.771244 5.933314 5.605379 14 H 4.217984 3.703899 5.559691 6.000212 4.915688 15 H 3.446392 4.912738 5.996985 5.556942 3.702223 16 H 2.701466 5.602524 5.930163 4.768559 2.428430 11 12 13 14 15 11 C 0.000000 12 C 2.935682 0.000000 13 H 1.079398 4.014892 0.000000 14 H 1.080076 2.699723 1.791922 0.000000 15 H 2.697929 1.080000 3.717929 2.085450 0.000000 16 H 4.013233 1.079313 5.092419 3.718787 1.790969 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.615764 -0.741631 0.005976 2 6 0 0.616817 0.740657 0.000283 3 6 0 -0.687280 1.414406 -0.003828 4 6 0 -1.845952 0.729334 -0.003966 5 6 0 -1.846956 -0.727014 0.000625 6 6 0 -0.689237 -1.413626 0.005155 7 1 0 -0.661140 2.504715 -0.007297 8 1 0 -2.815571 1.222767 -0.007465 9 1 0 -2.817245 -1.219136 0.000368 10 1 0 -0.664597 -2.503966 0.008573 11 6 0 1.748672 1.466637 0.000713 12 6 0 1.746465 -1.469029 0.010099 13 1 0 1.768531 2.545802 0.011231 14 1 0 2.741076 1.040785 0.019317 15 1 0 2.736599 -1.043206 -0.058533 16 1 0 1.762594 -2.546163 -0.056531 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2289670 2.3632127 1.3646050 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.8383044638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\lqe_xy_2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 0.000238 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.879609642209E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0035 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 -0.001898096 -0.004550089 0.001458763 2 6 0.002252685 -0.004997093 0.000538203 3 6 0.002844639 0.002146611 -0.000330164 4 6 0.001023095 0.001102080 0.000019303 5 6 -0.000997294 0.001123862 -0.000028775 6 6 -0.002839443 0.002171914 0.000686022 7 1 -0.000027132 0.001109497 0.000020557 8 1 0.000955151 0.000029691 0.000028020 9 1 -0.000955099 0.000034375 -0.000065164 10 1 0.000022403 0.001106226 0.000041982 11 6 0.000234637 -0.000594558 0.002159576 12 6 -0.000190757 -0.000553346 -0.010783509 13 1 0.000101950 0.000834562 -0.000854644 14 1 -0.000819949 0.000421231 -0.000758015 15 1 0.000762247 0.000000415 0.003908695 16 1 -0.000469038 0.000614622 0.003959151 ------------------------------------------------------------------- Cartesian Forces: Max 0.010783509 RMS 0.002274545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004938464 RMS 0.001369092 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 6 4 7 9 8 DE= 6.24D-04 DEPred=-1.09D-04 R=-5.73D+00 Trust test=-5.73D+00 RLast= 1.93D-01 DXMaxT set to 1.06D-01 ITU= -1 0 0 -1 -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.87055. Iteration 1 RMS(Cart)= 0.01899844 RMS(Int)= 0.00078839 Iteration 2 RMS(Cart)= 0.00078616 RMS(Int)= 0.00009818 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00009818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80114 0.00395 0.00529 0.00000 0.00529 2.80643 R2 2.77385 0.00494 0.00527 0.00000 0.00527 2.77912 R3 2.54069 -0.00013 -0.00222 0.00000 -0.00222 2.53847 R4 2.77386 0.00490 0.00527 0.00000 0.00527 2.77913 R5 2.54106 -0.00082 -0.00229 0.00000 -0.00229 2.53877 R6 2.54366 0.00129 0.00010 0.00000 0.00010 2.54376 R7 2.06099 -0.00005 -0.00115 0.00000 -0.00115 2.05984 R8 2.75211 0.00261 0.00050 0.00000 0.00050 2.75261 R9 2.05594 0.00046 0.00083 0.00000 0.00083 2.05677 R10 2.54361 0.00134 0.00011 0.00000 0.00011 2.54372 R11 2.05594 0.00046 0.00083 0.00000 0.00083 2.05677 R12 2.06098 -0.00005 -0.00115 0.00000 -0.00115 2.05983 R13 2.03977 0.00008 -0.00007 0.00000 -0.00007 2.03970 R14 2.04105 -0.00008 -0.00026 0.00000 -0.00026 2.04078 R15 2.04090 0.00006 -0.00020 0.00000 -0.00020 2.04070 R16 2.03961 0.00023 0.00000 0.00000 0.00000 2.03961 A1 2.04703 -0.00063 -0.00144 0.00000 -0.00144 2.04559 A2 2.14175 0.00017 0.00014 0.00000 0.00014 2.14190 A3 2.09440 0.00046 0.00130 0.00000 0.00130 2.09570 A4 2.04696 -0.00055 -0.00142 0.00000 -0.00142 2.04554 A5 2.14181 0.00013 0.00012 0.00000 0.00012 2.14193 A6 2.09441 0.00042 0.00131 0.00000 0.00131 2.09572 A7 2.13075 0.00023 0.00087 0.00000 0.00087 2.13163 A8 2.02370 0.00103 0.00407 0.00000 0.00407 2.02777 A9 2.12873 -0.00126 -0.00495 0.00000 -0.00495 2.12378 A10 2.10545 0.00036 0.00055 0.00000 0.00055 2.10600 A11 2.13689 -0.00104 -0.00543 0.00000 -0.00543 2.13146 A12 2.04085 0.00068 0.00488 0.00000 0.00488 2.04573 A13 2.10542 0.00037 0.00056 0.00000 0.00056 2.10599 A14 2.04087 0.00067 0.00487 0.00000 0.00487 2.04574 A15 2.13690 -0.00104 -0.00544 0.00000 -0.00544 2.13146 A16 2.13075 0.00023 0.00087 0.00000 0.00087 2.13163 A17 2.02372 0.00102 0.00406 0.00000 0.00406 2.02779 A18 2.12871 -0.00126 -0.00493 0.00000 -0.00493 2.12377 A19 2.15948 -0.00050 -0.00536 0.00000 -0.00534 2.15414 A20 2.16584 -0.00066 -0.00614 0.00000 -0.00612 2.15972 A21 1.95748 0.00120 0.01182 0.00000 0.01184 1.96932 A22 2.16218 -0.00013 -0.00339 0.00000 -0.00291 2.15926 A23 2.15593 0.00001 -0.00267 0.00000 -0.00219 2.15374 A24 1.95612 0.00089 0.01356 0.00000 0.01404 1.97016 D1 0.00144 -0.00030 -0.00122 0.00000 -0.00122 0.00022 D2 3.14136 -0.00015 -0.00016 0.00000 -0.00016 3.14119 D3 -3.14158 0.00013 0.00020 0.00000 0.00020 -3.14138 D4 -0.00167 0.00029 0.00126 0.00000 0.00127 -0.00040 D5 -0.00099 0.00028 0.00094 0.00000 0.00094 -0.00005 D6 3.14074 0.00021 0.00089 0.00000 0.00089 -3.14155 D7 -3.14119 -0.00013 -0.00045 0.00000 -0.00045 3.14154 D8 0.00054 -0.00020 -0.00049 0.00000 -0.00049 0.00005 D9 -0.07610 0.00307 0.07324 0.00000 0.07325 -0.00285 D10 -3.06284 -0.00357 -0.08773 0.00000 -0.08773 3.13262 D11 3.06403 0.00352 0.07471 0.00000 0.07471 3.13874 D12 0.07729 -0.00313 -0.08626 0.00000 -0.08626 -0.00898 D13 -0.00124 0.00017 0.00096 0.00000 0.00096 -0.00028 D14 3.14089 0.00010 0.00045 0.00000 0.00045 3.14134 D15 -3.14121 0.00002 -0.00007 0.00000 -0.00007 -3.14128 D16 0.00093 -0.00005 -0.00059 0.00000 -0.00059 0.00034 D17 -3.12532 -0.00079 -0.00624 0.00000 -0.00624 -3.13156 D18 -0.01582 0.00056 0.02692 0.00000 0.02692 0.01110 D19 0.01455 -0.00063 -0.00515 0.00000 -0.00515 0.00940 D20 3.12406 0.00072 0.02800 0.00000 0.02800 -3.13112 D21 0.00048 0.00000 -0.00032 0.00000 -0.00032 0.00017 D22 -3.14109 -0.00005 -0.00050 0.00000 -0.00050 -3.14159 D23 3.14150 0.00008 0.00023 0.00000 0.00023 -3.14145 D24 -0.00007 0.00002 0.00005 0.00000 0.00005 -0.00002 D25 0.00006 -0.00004 -0.00004 0.00000 -0.00004 0.00001 D26 3.14147 -0.00004 -0.00004 0.00000 -0.00004 3.14143 D27 -3.14155 0.00002 0.00013 0.00000 0.00013 -3.14142 D28 -0.00014 0.00001 0.00013 0.00000 0.00013 -0.00001 D29 0.00022 -0.00011 -0.00029 0.00000 -0.00029 -0.00007 D30 -3.14152 -0.00004 -0.00024 0.00000 -0.00024 3.14142 D31 -3.14118 -0.00011 -0.00029 0.00000 -0.00029 -3.14148 D32 0.00026 -0.00004 -0.00025 0.00000 -0.00025 0.00002 Item Value Threshold Converged? Maximum Force 0.004938 0.000450 NO RMS Force 0.001369 0.000300 NO Maximum Displacement 0.084634 0.001800 NO RMS Displacement 0.019042 0.001200 NO Predicted change in Energy=-9.694200D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.950698 -2.556030 0.196000 2 6 0 -3.465601 -2.556154 0.196606 3 6 0 -2.793239 -1.248200 0.196055 4 6 0 -3.479693 -0.090287 0.194725 5 6 0 -4.936311 -0.090189 0.193976 6 6 0 -5.622898 -1.247999 0.194617 7 1 0 -1.703395 -1.267657 0.196763 8 1 0 -2.981926 0.877615 0.194315 9 1 0 -5.433956 0.877773 0.193060 10 1 0 -6.712742 -1.267311 0.194230 11 6 0 -2.739443 -3.686454 0.198311 12 6 0 -5.676926 -3.686097 0.196656 13 1 0 -1.660205 -3.699744 0.207810 14 1 0 -3.170686 -4.676510 0.189401 15 1 0 -5.245341 -4.675996 0.195107 16 1 0 -6.756138 -3.698806 0.204310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485097 0.000000 3 C 2.522905 1.470650 0.000000 4 C 2.871193 2.465907 1.346099 0.000000 5 C 2.465884 2.871233 2.435929 1.456619 0.000000 6 C 1.470646 2.522935 2.829659 2.435904 1.346079 7 H 3.493549 2.183024 1.090018 2.131064 3.440666 8 H 3.958028 3.467666 2.134173 1.088396 2.180886 9 H 3.467644 3.958066 3.390156 2.180892 1.088394 10 H 2.183025 3.493571 3.919549 3.440638 2.131038 11 C 2.483448 1.343461 2.438848 3.671566 4.214187 12 C 1.343302 2.483290 3.776108 4.213987 3.671386 13 H 3.483614 2.137143 2.700736 4.042139 4.874624 14 H 2.768559 2.140780 3.449031 4.596624 4.914448 15 H 2.140343 2.767888 4.214568 4.913882 4.596208 16 H 2.136731 3.483295 4.659410 4.874073 4.041534 6 7 8 9 10 6 C 0.000000 7 H 3.919553 0.000000 8 H 3.390128 2.497366 0.000000 9 H 2.134153 4.303483 2.452031 0.000000 10 H 1.090014 5.009347 4.303451 2.497334 0.000000 11 C 3.776293 2.631345 4.570507 5.300245 4.651814 12 C 2.438697 4.651645 5.300047 4.570335 2.631244 13 H 4.659846 2.432496 4.764383 5.932544 5.607588 14 H 4.215217 3.711236 5.557333 5.997705 4.916179 15 H 3.448726 4.915501 5.997136 5.556971 3.711118 16 H 2.700144 5.607205 5.931981 4.763755 2.431903 11 12 13 14 15 11 C 0.000000 12 C 2.937484 0.000000 13 H 1.079362 4.016760 0.000000 14 H 1.079935 2.694849 1.798878 0.000000 15 H 2.694202 1.079892 3.715700 2.074663 0.000000 16 H 4.016718 1.079314 5.095934 3.716395 1.799303 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618441 -0.742692 -0.000177 2 6 0 0.618775 0.742405 -0.000263 3 6 0 -0.689084 1.414952 -0.000047 4 6 0 -1.847094 0.728662 -0.000100 5 6 0 -1.847399 -0.727957 -0.000169 6 6 0 -0.689685 -1.414708 -0.000165 7 1 0 -0.669473 2.504793 0.000137 8 1 0 -2.814926 1.226565 0.000058 9 1 0 -2.815431 -1.225466 -0.000053 10 1 0 -0.670528 -2.504554 -0.000060 11 6 0 1.749179 1.468404 0.000169 12 6 0 1.748406 -1.469079 -0.000117 13 1 0 1.762629 2.547645 0.009153 14 1 0 2.739166 1.037017 -0.009359 15 1 0 2.738364 -1.037635 -0.002685 16 1 0 1.760969 -2.548289 0.008030 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2249736 2.3604747 1.3629128 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7809359490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\lqe_xy_2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 -0.000240 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873229657548E-01 A.U. after 9 cycles NFock= 8 Conv=0.66D-08 -V/T= 1.0035 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 -0.000403352 -0.001457803 -0.000286362 2 6 0.000541279 -0.001631837 -0.000074783 3 6 0.001519441 0.000732246 0.000208586 4 6 0.000800510 0.000956365 0.000008606 5 6 -0.000786491 0.000974198 0.000014773 6 6 -0.001525778 0.000737030 0.000114650 7 1 0.000163302 0.000451034 -0.000015719 8 1 0.000338860 0.000107691 -0.000024700 9 1 -0.000338026 0.000110343 -0.000016718 10 1 -0.000166547 0.000450040 -0.000017976 11 6 0.000402904 -0.000680210 -0.000093723 12 6 -0.000466111 -0.000794503 0.000426054 13 1 0.000105691 0.000074440 -0.000184857 14 1 -0.000106943 0.000006413 0.000238974 15 1 0.000058739 -0.000047121 -0.000030334 16 1 -0.000137478 0.000011671 -0.000266470 ------------------------------------------------------------------- Cartesian Forces: Max 0.001631837 RMS 0.000591997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002545694 RMS 0.000603622 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 Update second derivatives using D2CorX and points 2 3 5 6 4 7 9 8 10 ITU= 0 -1 0 0 -1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00269 0.01485 0.01536 0.02150 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02156 Eigenvalues --- 0.02156 0.04116 0.04382 0.08350 0.15779 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16032 Eigenvalues --- 0.16147 0.22000 0.22146 0.24448 0.24644 Eigenvalues --- 0.25000 0.28532 0.33085 0.33642 0.33713 Eigenvalues --- 0.33722 0.35360 0.37225 0.37230 0.37235 Eigenvalues --- 0.38158 0.42341 0.42498 0.46454 0.46578 Eigenvalues --- 0.48291 0.57432 RFO step: Lambda=-7.82082525D-05 EMin= 2.36803696D-03 Quartic linear search produced a step of -0.00016. Iteration 1 RMS(Cart)= 0.01193000 RMS(Int)= 0.00018316 Iteration 2 RMS(Cart)= 0.00019126 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80643 0.00210 0.00000 0.00354 0.00354 2.80996 R2 2.77912 0.00255 0.00000 0.00398 0.00398 2.78310 R3 2.53847 0.00099 0.00000 0.00158 0.00158 2.54005 R4 2.77913 0.00252 0.00000 0.00396 0.00396 2.78308 R5 2.53877 0.00072 0.00000 0.00102 0.00102 2.53980 R6 2.54376 0.00118 0.00000 0.00147 0.00147 2.54523 R7 2.05984 0.00016 0.00000 0.00025 0.00025 2.06008 R8 2.75261 0.00167 0.00000 0.00256 0.00256 2.75517 R9 2.05677 0.00025 0.00000 0.00045 0.00045 2.05722 R10 2.54372 0.00121 0.00000 0.00151 0.00151 2.54523 R11 2.05677 0.00025 0.00000 0.00045 0.00045 2.05722 R12 2.05983 0.00016 0.00000 0.00025 0.00025 2.06008 R13 2.03970 0.00010 0.00000 0.00018 0.00018 2.03987 R14 2.04078 0.00003 0.00000 0.00007 0.00007 2.04085 R15 2.04070 0.00007 0.00000 0.00013 0.00013 2.04083 R16 2.03961 0.00014 0.00000 0.00023 0.00023 2.03984 A1 2.04559 -0.00023 0.00000 -0.00053 -0.00053 2.04506 A2 2.14190 0.00011 0.00000 0.00033 0.00033 2.14223 A3 2.09570 0.00012 0.00000 0.00019 0.00019 2.09589 A4 2.04554 -0.00020 0.00000 -0.00046 -0.00046 2.04508 A5 2.14193 0.00009 0.00000 0.00031 0.00031 2.14223 A6 2.09572 0.00011 0.00000 0.00016 0.00016 2.09587 A7 2.13163 0.00011 0.00000 0.00034 0.00034 2.13197 A8 2.02777 0.00041 0.00000 0.00170 0.00170 2.02948 A9 2.12378 -0.00052 0.00000 -0.00205 -0.00205 2.12174 A10 2.10600 0.00010 0.00000 0.00014 0.00014 2.10614 A11 2.13146 -0.00031 0.00000 -0.00115 -0.00115 2.13031 A12 2.04573 0.00021 0.00000 0.00101 0.00101 2.04674 A13 2.10599 0.00011 0.00000 0.00015 0.00015 2.10614 A14 2.04574 0.00020 0.00000 0.00099 0.00099 2.04674 A15 2.13146 -0.00031 0.00000 -0.00115 -0.00115 2.13031 A16 2.13163 0.00011 0.00000 0.00035 0.00035 2.13198 A17 2.02779 0.00041 0.00000 0.00170 0.00170 2.02948 A18 2.12377 -0.00052 0.00000 -0.00205 -0.00205 2.12173 A19 2.15414 -0.00003 0.00000 -0.00022 -0.00022 2.15393 A20 2.15972 -0.00008 0.00000 -0.00037 -0.00037 2.15934 A21 1.96932 0.00012 0.00000 0.00059 0.00058 1.96991 A22 2.15926 -0.00004 0.00000 -0.00017 -0.00017 2.15909 A23 2.15374 0.00001 0.00000 -0.00001 -0.00002 2.15373 A24 1.97016 0.00003 0.00000 0.00019 0.00019 1.97035 D1 0.00022 0.00000 0.00000 -0.00031 -0.00031 -0.00010 D2 3.14119 0.00001 0.00000 0.00011 0.00011 3.14131 D3 -3.14138 0.00000 0.00000 0.00008 0.00008 -3.14130 D4 -0.00040 0.00000 0.00000 0.00051 0.00051 0.00010 D5 -0.00005 0.00001 0.00000 0.00044 0.00044 0.00039 D6 -3.14155 -0.00001 0.00000 -0.00004 -0.00004 -3.14159 D7 3.14154 0.00001 0.00000 0.00005 0.00005 -3.14159 D8 0.00005 -0.00001 0.00000 -0.00042 -0.00042 -0.00038 D9 -0.00285 -0.00002 0.00000 0.01919 0.01920 0.01635 D10 3.13262 0.00023 0.00000 0.02025 0.02025 -3.13031 D11 3.13874 -0.00003 0.00000 0.01960 0.01960 -3.12484 D12 -0.00898 0.00023 0.00000 0.02066 0.02066 0.01168 D13 -0.00028 -0.00001 0.00000 0.00000 0.00000 -0.00028 D14 3.14134 0.00001 0.00000 0.00041 0.00041 -3.14144 D15 -3.14128 -0.00001 0.00000 -0.00041 -0.00041 3.14150 D16 0.00034 0.00001 0.00000 0.00000 0.00000 0.00034 D17 -3.13156 -0.00016 0.00000 -0.03877 -0.03877 3.11286 D18 0.01110 -0.00020 0.00000 -0.03546 -0.03546 -0.02436 D19 0.00940 -0.00016 0.00000 -0.03833 -0.03833 -0.02893 D20 -3.13112 -0.00020 0.00000 -0.03503 -0.03503 3.11703 D21 0.00017 0.00001 0.00000 0.00021 0.00021 0.00038 D22 -3.14159 0.00003 0.00000 0.00047 0.00047 -3.14112 D23 -3.14145 -0.00001 0.00000 -0.00022 -0.00022 3.14152 D24 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D25 0.00001 0.00000 0.00000 -0.00010 -0.00010 -0.00008 D26 3.14143 0.00001 0.00000 0.00021 0.00021 -3.14155 D27 -3.14142 -0.00001 0.00000 -0.00034 -0.00034 3.14142 D28 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00005 D29 -0.00007 -0.00001 0.00000 -0.00024 -0.00024 -0.00031 D30 3.14142 0.00001 0.00000 0.00026 0.00026 -3.14150 D31 -3.14148 -0.00002 0.00000 -0.00056 -0.00056 3.14115 D32 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00004 Item Value Threshold Converged? Maximum Force 0.002546 0.000450 NO RMS Force 0.000604 0.000300 NO Maximum Displacement 0.064592 0.001800 NO RMS Displacement 0.011930 0.001200 NO Predicted change in Energy=-3.938515D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.951592 -2.557474 0.195342 2 6 0 -3.464624 -2.557563 0.197179 3 6 0 -2.791940 -1.247422 0.198139 4 6 0 -3.478953 -0.088937 0.197088 5 6 0 -4.936926 -0.088836 0.195401 6 6 0 -5.624097 -1.247229 0.194766 7 1 0 -1.701926 -1.264496 0.199333 8 1 0 -2.980103 0.878673 0.197362 9 1 0 -5.435641 0.878843 0.194566 10 1 0 -6.714113 -1.264146 0.193420 11 6 0 -2.737802 -3.688081 0.198182 12 6 0 -5.678623 -3.688019 0.194666 13 1 0 -1.658704 -3.700973 0.173629 14 1 0 -3.168958 -4.678022 0.219623 15 1 0 -5.247266 -4.677972 0.210078 16 1 0 -6.757929 -3.700397 0.183170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486969 0.000000 3 C 2.525934 1.472744 0.000000 4 C 2.874430 2.468667 1.346875 0.000000 5 C 2.468681 2.874420 2.437887 1.457975 0.000000 6 C 1.472755 2.525927 2.832159 2.437886 1.346877 7 H 3.497447 2.186122 1.090148 2.130672 3.442008 8 H 3.961551 3.470227 2.134405 1.088633 2.182942 9 H 3.470242 3.961540 3.392664 2.182942 1.088632 10 H 2.186134 3.497445 3.922212 3.442005 2.130669 11 C 2.485789 1.344002 2.441259 3.674662 4.217904 12 C 1.344137 2.485906 3.780141 4.218050 3.674810 13 H 3.485853 2.137590 2.702728 4.044831 4.877986 14 H 2.770397 2.141091 3.451322 4.599598 4.918021 15 H 2.141063 2.770219 4.218702 4.917961 4.599641 16 H 2.137586 3.485989 4.663301 4.877963 4.044697 6 7 8 9 10 6 C 0.000000 7 H 3.922211 0.000000 8 H 3.392664 2.495378 0.000000 9 H 2.134408 4.305177 2.455540 0.000000 10 H 1.090148 5.012191 4.305174 2.495375 0.000000 11 C 3.780009 2.635679 4.573177 5.304257 4.656880 12 C 2.441399 4.656995 5.304403 4.573321 2.635792 13 H 4.663223 2.436997 4.766531 5.936363 5.612101 14 H 4.218847 3.715475 5.559948 6.001436 4.921724 15 H 3.451411 4.921521 6.001375 5.560029 3.715659 16 H 2.702544 5.612222 5.936333 4.766342 2.436666 11 12 13 14 15 11 C 0.000000 12 C 2.940823 0.000000 13 H 1.079454 4.019995 0.000000 14 H 1.079972 2.697990 1.799335 0.000000 15 H 2.697672 1.079960 3.719359 2.078331 0.000000 16 H 4.020173 1.079438 5.099233 3.719918 1.799577 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619872 -0.743460 -0.000593 2 6 0 0.619813 0.743509 -0.000010 3 6 0 -0.690395 1.416063 0.000825 4 6 0 -1.848811 0.728935 0.000745 5 6 0 -1.848767 -0.729040 0.000288 6 6 0 -0.690306 -1.416095 -0.000158 7 1 0 -0.673429 2.506080 0.001093 8 1 0 -2.816471 1.227689 0.000925 9 1 0 -2.816397 -1.227851 0.000201 10 1 0 -0.673281 -2.506111 -0.000591 11 6 0 1.750259 1.470444 -0.000003 12 6 0 1.750489 -1.470379 -0.001038 13 1 0 1.763035 2.549522 -0.025471 14 1 0 2.740250 1.039405 0.021467 15 1 0 2.740404 -1.038911 0.013676 16 1 0 1.762971 -2.549692 -0.011627 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2186360 2.3561956 1.3603633 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6757519244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\lqe_xy_2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000122 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873259979501E-01 A.U. after 13 cycles NFock= 12 Conv=0.16D-08 -V/T= 1.0035 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 -0.000398241 -0.000963423 0.000531862 2 6 0.000303816 -0.000848067 0.000320967 3 6 0.000202596 0.000410142 -0.000600508 4 6 0.000223284 -0.000078819 -0.000006175 5 6 -0.000223095 -0.000081898 -0.000023603 6 6 -0.000199180 0.000393021 -0.000390265 7 1 -0.000042548 0.000167706 0.000043270 8 1 0.000108360 -0.000026888 0.000064364 9 1 -0.000108731 -0.000027189 0.000044174 10 1 0.000042998 0.000167097 0.000036899 11 6 -0.000195875 0.000215564 -0.000276940 12 6 0.000298859 0.000397819 0.000352477 13 1 0.000024486 0.000094474 0.000663511 14 1 -0.000088424 0.000060886 -0.000461760 15 1 0.000061468 0.000054738 -0.000427882 16 1 -0.000009773 0.000064837 0.000129608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963423 RMS 0.000317101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000624816 RMS 0.000198023 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 5 6 4 7 9 8 10 11 DE= 3.03D-06 DEPred=-3.94D-05 R=-7.70D-02 Trust test=-7.70D-02 RLast= 8.44D-02 DXMaxT set to 5.30D-02 ITU= -1 0 -1 0 0 -1 -1 1 1 1 0 Eigenvalues --- 0.00237 0.01456 0.01488 0.01646 0.02152 Eigenvalues --- 0.02153 0.02154 0.02154 0.02155 0.02156 Eigenvalues --- 0.02243 0.04229 0.04409 0.05382 0.15700 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16054 Eigenvalues --- 0.16128 0.22000 0.22220 0.24449 0.24992 Eigenvalues --- 0.25000 0.28569 0.33242 0.33628 0.33713 Eigenvalues --- 0.33722 0.35775 0.37227 0.37230 0.37236 Eigenvalues --- 0.38451 0.41774 0.42347 0.46454 0.46678 Eigenvalues --- 0.48735 0.55807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.16895801D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.48147 0.51853 Iteration 1 RMS(Cart)= 0.00860293 RMS(Int)= 0.00010064 Iteration 2 RMS(Cart)= 0.00010467 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80996 0.00028 -0.00183 0.00295 0.00111 2.81108 R2 2.78310 0.00051 -0.00207 0.00352 0.00145 2.78456 R3 2.54005 -0.00062 -0.00082 0.00040 -0.00042 2.53963 R4 2.78308 0.00053 -0.00205 0.00351 0.00146 2.78454 R5 2.53980 -0.00045 -0.00053 0.00007 -0.00046 2.53933 R6 2.54523 -0.00013 -0.00076 0.00061 -0.00015 2.54508 R7 2.06008 -0.00005 -0.00013 -0.00004 -0.00017 2.05991 R8 2.75517 0.00026 -0.00133 0.00217 0.00084 2.75602 R9 2.05722 0.00003 -0.00023 0.00031 0.00007 2.05729 R10 2.54523 -0.00013 -0.00078 0.00064 -0.00014 2.54509 R11 2.05722 0.00003 -0.00023 0.00031 0.00007 2.05729 R12 2.06008 -0.00005 -0.00013 -0.00004 -0.00017 2.05991 R13 2.03987 0.00001 -0.00009 0.00028 0.00019 2.04007 R14 2.04085 -0.00003 -0.00004 0.00013 0.00010 2.04095 R15 2.04083 -0.00003 -0.00007 0.00019 0.00012 2.04095 R16 2.03984 0.00001 -0.00012 0.00034 0.00022 2.04006 A1 2.04506 -0.00007 0.00027 -0.00062 -0.00034 2.04472 A2 2.14223 0.00000 -0.00017 -0.00003 -0.00020 2.14203 A3 2.09589 0.00007 -0.00010 0.00064 0.00054 2.09643 A4 2.04508 -0.00008 0.00024 -0.00057 -0.00033 2.04475 A5 2.14223 0.00001 -0.00016 -0.00005 -0.00021 2.14203 A6 2.09587 0.00008 -0.00008 0.00062 0.00054 2.09641 A7 2.13197 0.00003 -0.00018 0.00050 0.00032 2.13229 A8 2.02948 0.00016 -0.00088 0.00098 0.00009 2.02957 A9 2.12174 -0.00018 0.00106 -0.00148 -0.00041 2.12132 A10 2.10614 0.00005 -0.00007 0.00009 0.00002 2.10616 A11 2.13031 -0.00014 0.00060 -0.00098 -0.00039 2.12992 A12 2.04674 0.00009 -0.00052 0.00090 0.00037 2.04711 A13 2.10614 0.00005 -0.00008 0.00010 0.00002 2.10616 A14 2.04674 0.00009 -0.00052 0.00089 0.00037 2.04711 A15 2.13031 -0.00014 0.00059 -0.00099 -0.00039 2.12992 A16 2.13198 0.00003 -0.00018 0.00050 0.00032 2.13230 A17 2.02948 0.00016 -0.00088 0.00097 0.00009 2.02957 A18 2.12173 -0.00018 0.00106 -0.00147 -0.00041 2.12132 A19 2.15393 -0.00005 0.00011 -0.00023 -0.00012 2.15381 A20 2.15934 -0.00008 0.00019 -0.00058 -0.00039 2.15895 A21 1.96991 0.00013 -0.00030 0.00082 0.00052 1.97043 A22 2.15909 -0.00006 0.00009 -0.00035 -0.00026 2.15883 A23 2.15373 -0.00004 0.00001 -0.00002 -0.00001 2.15371 A24 1.97035 0.00009 -0.00010 0.00039 0.00029 1.97064 D1 -0.00010 0.00001 0.00016 -0.00020 -0.00004 -0.00014 D2 3.14131 0.00003 -0.00006 0.00040 0.00035 -3.14153 D3 -3.14130 -0.00005 -0.00004 -0.00043 -0.00047 3.14142 D4 0.00010 -0.00003 -0.00026 0.00018 -0.00008 0.00002 D5 0.00039 -0.00005 -0.00023 -0.00010 -0.00033 0.00006 D6 -3.14159 0.00000 0.00002 0.00002 0.00004 -3.14155 D7 -3.14159 0.00000 -0.00003 0.00012 0.00009 -3.14150 D8 -0.00038 0.00006 0.00022 0.00024 0.00046 0.00008 D9 0.01635 -0.00033 -0.00995 -0.00558 -0.01554 0.00081 D10 -3.13031 -0.00008 -0.01050 -0.00028 -0.01078 -3.14109 D11 -3.12484 -0.00039 -0.01016 -0.00582 -0.01598 -3.14082 D12 0.01168 -0.00014 -0.01071 -0.00051 -0.01122 0.00046 D13 -0.00028 0.00004 0.00000 0.00043 0.00043 0.00015 D14 -3.14144 -0.00003 -0.00021 0.00015 -0.00006 -3.14150 D15 3.14150 0.00003 0.00021 -0.00016 0.00005 3.14155 D16 0.00034 -0.00004 0.00000 -0.00044 -0.00044 -0.00010 D17 3.11286 0.00056 0.02010 0.00968 0.02979 -3.14054 D18 -0.02436 0.00039 0.01839 0.00705 0.02543 0.00107 D19 -0.02893 0.00057 0.01988 0.01031 0.03018 0.00125 D20 3.11703 0.00040 0.01816 0.00767 0.02583 -3.14032 D21 0.00038 -0.00005 -0.00011 -0.00034 -0.00045 -0.00007 D22 -3.14112 -0.00007 -0.00024 -0.00030 -0.00054 3.14153 D23 3.14152 0.00002 0.00011 -0.00005 0.00006 3.14158 D24 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 D25 -0.00008 0.00001 0.00005 0.00002 0.00007 -0.00002 D26 -3.14155 -0.00001 -0.00011 0.00009 -0.00002 -3.14157 D27 3.14142 0.00003 0.00018 -0.00003 0.00015 3.14157 D28 -0.00005 0.00001 0.00002 0.00004 0.00006 0.00002 D29 -0.00031 0.00004 0.00012 0.00021 0.00033 0.00002 D30 -3.14150 -0.00001 -0.00014 0.00008 -0.00006 -3.14155 D31 3.14115 0.00007 0.00029 0.00013 0.00042 3.14157 D32 -0.00004 0.00001 0.00003 0.00000 0.00003 -0.00001 Item Value Threshold Converged? Maximum Force 0.000625 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.049005 0.001800 NO RMS Displacement 0.008604 0.001200 NO Predicted change in Energy=-3.572057D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.951890 -2.557971 0.196542 2 6 0 -3.464331 -2.558064 0.197119 3 6 0 -2.791728 -1.247016 0.196211 4 6 0 -3.478713 -0.088607 0.195084 5 6 0 -4.937134 -0.088499 0.194621 6 6 0 -5.624294 -1.246810 0.195292 7 1 0 -1.701796 -1.263626 0.196558 8 1 0 -2.979478 0.878849 0.194476 9 1 0 -5.436223 0.879031 0.193679 10 1 0 -6.714229 -1.263251 0.194923 11 6 0 -2.737877 -3.688528 0.198186 12 6 0 -5.678580 -3.688472 0.197068 13 1 0 -1.658397 -3.701314 0.199561 14 1 0 -3.169843 -4.678404 0.197744 15 1 0 -5.246624 -4.678352 0.198671 16 1 0 -6.758060 -3.701015 0.196207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487559 0.000000 3 C 2.526837 1.473514 0.000000 4 C 2.875416 2.469500 1.346797 0.000000 5 C 2.469517 2.875397 2.438223 1.458421 0.000000 6 C 1.473524 2.526822 2.832566 2.438227 1.346801 7 H 3.498349 2.186802 1.090059 2.130284 3.442142 8 H 3.962593 3.470945 2.134141 1.088672 2.183616 9 H 3.470961 3.962574 3.393146 2.183614 1.088671 10 H 2.186811 3.498340 3.922535 3.442144 2.130284 11 C 2.485964 1.343758 2.442106 3.675361 4.218644 12 C 1.343916 2.486105 3.780823 4.218821 3.675535 13 H 3.486308 2.137387 2.703337 4.045395 4.878788 14 H 2.769825 2.140692 3.452158 4.600179 4.918390 15 H 2.140768 2.769872 4.219074 4.918464 4.600278 16 H 2.137475 3.486400 4.664107 4.878895 4.045497 6 7 8 9 10 6 C 0.000000 7 H 3.922534 0.000000 8 H 3.393151 2.494530 0.000000 9 H 2.134144 4.305455 2.456745 0.000000 10 H 1.090060 5.012434 4.305456 2.494528 0.000000 11 C 3.780661 2.636970 4.573764 5.305063 4.657613 12 C 2.442266 4.657756 5.305241 4.573930 2.637095 13 H 4.664005 2.438076 4.766883 5.937303 5.612986 14 H 4.219025 3.716970 5.560513 6.001798 4.921987 15 H 3.452264 4.922008 6.001871 5.560619 3.717095 16 H 2.703433 5.613080 5.937410 4.766978 2.438159 11 12 13 14 15 11 C 0.000000 12 C 2.940703 0.000000 13 H 1.079556 4.020204 0.000000 14 H 1.080023 2.696985 1.799771 0.000000 15 H 2.696955 1.080023 3.718868 2.076782 0.000000 16 H 4.020203 1.079553 5.099664 3.718950 1.799897 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620374 -0.743725 0.000043 2 6 0 0.620238 0.743834 0.000065 3 6 0 -0.690914 1.416236 -0.000077 4 6 0 -1.849218 0.729072 -0.000050 5 6 0 -1.849102 -0.729349 0.000031 6 6 0 -0.690685 -1.416330 0.000059 7 1 0 -0.674472 2.506171 -0.000148 8 1 0 -2.816751 1.228158 -0.000094 9 1 0 -2.816555 -1.228587 0.000025 10 1 0 -0.674076 -2.506263 0.000084 11 6 0 1.750590 1.470464 -0.000015 12 6 0 1.750987 -1.470240 -0.000037 13 1 0 1.763211 2.549946 0.000949 14 1 0 2.740532 1.038650 -0.001063 15 1 0 2.740801 -1.038132 0.000637 16 1 0 1.763696 -2.549718 -0.000506 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180251 2.3550219 1.3598521 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6564514602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\lqe_xy_2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872911480086E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 1.0035 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 -0.000113757 -0.000292191 -0.000023934 2 6 0.000000962 -0.000157179 -0.000006392 3 6 -0.000041769 -0.000069492 0.000035048 4 6 -0.000103474 -0.000109541 -0.000001070 5 6 0.000102275 -0.000114723 -0.000000849 6 6 0.000043385 -0.000089301 -0.000012337 7 1 -0.000018561 0.000096505 -0.000001643 8 1 0.000036235 -0.000029923 -0.000003501 9 1 -0.000036624 -0.000030190 0.000002389 10 1 0.000019388 0.000095562 0.000000359 11 6 -0.000052702 0.000148898 -0.000000068 12 6 0.000166196 0.000325580 0.000024095 13 1 -0.000039822 0.000054686 -0.000024714 14 1 -0.000028016 0.000058092 0.000026472 15 1 0.000017642 0.000063808 -0.000021329 16 1 0.000048642 0.000049409 0.000007474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325580 RMS 0.000090176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000494819 RMS 0.000085163 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 5 6 4 7 9 8 10 11 12 DE= -3.48D-05 DEPred=-3.57D-05 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 6.21D-02 DXNew= 8.9191D-02 1.8645D-01 Trust test= 9.76D-01 RLast= 6.21D-02 DXMaxT set to 8.92D-02 ITU= 1 -1 0 -1 0 0 -1 -1 1 1 1 0 Eigenvalues --- 0.00239 0.01475 0.01491 0.01728 0.02152 Eigenvalues --- 0.02153 0.02154 0.02154 0.02155 0.02156 Eigenvalues --- 0.02279 0.04247 0.04445 0.09109 0.15050 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16008 Eigenvalues --- 0.16085 0.22000 0.22020 0.24448 0.25000 Eigenvalues --- 0.25416 0.28563 0.32589 0.33652 0.33713 Eigenvalues --- 0.33722 0.34730 0.37229 0.37230 0.37248 Eigenvalues --- 0.38006 0.42348 0.43796 0.46454 0.46843 Eigenvalues --- 0.47613 0.63644 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-8.35401790D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93750 0.02905 0.03345 Iteration 1 RMS(Cart)= 0.00218416 RMS(Int)= 0.00000573 Iteration 2 RMS(Cart)= 0.00000597 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81108 -0.00011 -0.00019 0.00016 -0.00003 2.81105 R2 2.78456 -0.00012 -0.00022 0.00014 -0.00008 2.78447 R3 2.53963 -0.00049 -0.00003 -0.00095 -0.00098 2.53865 R4 2.78454 -0.00009 -0.00022 0.00019 -0.00004 2.78450 R5 2.53933 -0.00029 -0.00001 -0.00033 -0.00033 2.53900 R6 2.54508 -0.00016 -0.00004 -0.00015 -0.00019 2.54489 R7 2.05991 -0.00002 0.00000 -0.00005 -0.00005 2.05987 R8 2.75602 -0.00014 -0.00014 -0.00023 -0.00037 2.75565 R9 2.05729 -0.00001 -0.00002 0.00006 0.00004 2.05733 R10 2.54509 -0.00016 -0.00004 -0.00016 -0.00020 2.54488 R11 2.05729 -0.00001 -0.00002 0.00006 0.00004 2.05733 R12 2.05991 -0.00002 0.00000 -0.00005 -0.00005 2.05986 R13 2.04007 -0.00004 -0.00002 -0.00007 -0.00009 2.03998 R14 2.04095 -0.00004 -0.00001 -0.00009 -0.00009 2.04085 R15 2.04095 -0.00005 -0.00001 -0.00010 -0.00011 2.04083 R16 2.04006 -0.00005 -0.00002 -0.00009 -0.00011 2.03995 A1 2.04472 0.00001 0.00004 -0.00003 0.00000 2.04472 A2 2.14203 0.00006 0.00000 0.00024 0.00024 2.14227 A3 2.09643 -0.00006 -0.00004 -0.00020 -0.00024 2.09619 A4 2.04475 -0.00001 0.00004 -0.00009 -0.00005 2.04469 A5 2.14203 0.00006 0.00000 0.00025 0.00025 2.14228 A6 2.09641 -0.00005 -0.00004 -0.00016 -0.00020 2.09621 A7 2.13229 -0.00002 -0.00003 -0.00002 -0.00005 2.13224 A8 2.02957 0.00011 -0.00006 0.00091 0.00085 2.03042 A9 2.12132 -0.00009 0.00009 -0.00089 -0.00080 2.12052 A10 2.10616 0.00002 -0.00001 0.00009 0.00008 2.10624 A11 2.12992 -0.00006 0.00006 -0.00057 -0.00051 2.12941 A12 2.04711 0.00004 -0.00006 0.00048 0.00043 2.04754 A13 2.10616 0.00002 -0.00001 0.00009 0.00008 2.10624 A14 2.04711 0.00004 -0.00006 0.00049 0.00043 2.04754 A15 2.12992 -0.00006 0.00006 -0.00057 -0.00051 2.12941 A16 2.13230 -0.00002 -0.00003 -0.00003 -0.00006 2.13223 A17 2.02957 0.00011 -0.00006 0.00091 0.00085 2.03042 A18 2.12132 -0.00009 0.00009 -0.00088 -0.00079 2.12053 A19 2.15381 -0.00004 0.00001 -0.00042 -0.00041 2.15340 A20 2.15895 -0.00003 0.00004 -0.00039 -0.00035 2.15860 A21 1.97043 0.00007 -0.00005 0.00081 0.00076 1.97118 A22 2.15883 -0.00002 0.00002 -0.00032 -0.00030 2.15853 A23 2.15371 -0.00004 0.00000 -0.00038 -0.00038 2.15333 A24 1.97064 0.00006 -0.00002 0.00071 0.00068 1.97132 D1 -0.00014 0.00000 0.00001 0.00011 0.00012 -0.00001 D2 -3.14153 0.00000 -0.00003 -0.00004 -0.00007 3.14158 D3 3.14142 0.00000 0.00003 0.00014 0.00016 3.14158 D4 0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 D5 0.00006 0.00000 0.00001 -0.00006 -0.00006 0.00000 D6 -3.14155 0.00000 0.00000 0.00002 0.00002 -3.14153 D7 -3.14150 0.00000 -0.00001 -0.00009 -0.00009 -3.14159 D8 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00007 D9 0.00081 -0.00002 0.00033 -0.00723 -0.00690 -0.00609 D10 -3.14109 -0.00001 0.00000 -0.00604 -0.00604 3.13605 D11 -3.14082 -0.00002 0.00034 -0.00720 -0.00686 3.13550 D12 0.00046 -0.00001 0.00001 -0.00601 -0.00600 -0.00554 D13 0.00015 0.00000 -0.00003 -0.00012 -0.00015 0.00001 D14 -3.14150 0.00000 -0.00001 -0.00006 -0.00007 -3.14158 D15 3.14155 0.00000 0.00001 0.00003 0.00004 -3.14159 D16 -0.00010 0.00000 0.00003 0.00009 0.00011 0.00001 D17 -3.14054 -0.00002 -0.00056 -0.00298 -0.00354 3.13910 D18 0.00107 -0.00002 -0.00040 -0.00403 -0.00443 -0.00336 D19 0.00125 -0.00002 -0.00060 -0.00314 -0.00374 -0.00249 D20 -3.14032 -0.00002 -0.00044 -0.00419 -0.00463 3.13823 D21 -0.00007 0.00000 0.00002 0.00007 0.00009 0.00001 D22 3.14153 0.00000 0.00002 0.00005 0.00007 -3.14159 D23 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D25 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D26 -3.14157 0.00000 -0.00001 -0.00008 -0.00009 3.14153 D27 3.14157 0.00000 0.00000 0.00000 0.00001 3.14157 D28 0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D29 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 D30 -3.14155 0.00000 -0.00001 -0.00008 -0.00009 3.14154 D31 3.14157 0.00000 -0.00001 0.00008 0.00007 -3.14154 D32 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.011962 0.001800 NO RMS Displacement 0.002184 0.001200 NO Predicted change in Energy=-1.024197D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.951899 -2.558289 0.196291 2 6 0 -3.464355 -2.558400 0.197241 3 6 0 -2.791815 -1.247340 0.196596 4 6 0 -3.478857 -0.089083 0.195214 5 6 0 -4.937084 -0.088991 0.194307 6 6 0 -5.624272 -1.247161 0.194803 7 1 0 -1.701894 -1.262979 0.197288 8 1 0 -2.979211 0.878183 0.194735 9 1 0 -5.436608 0.878337 0.193257 10 1 0 -6.714194 -1.262666 0.194183 11 6 0 -2.737724 -3.688539 0.198628 12 6 0 -5.678591 -3.688171 0.196738 13 1 0 -1.658284 -3.700630 0.197084 14 1 0 -3.169778 -4.678317 0.202184 15 1 0 -5.246619 -4.677969 0.192341 16 1 0 -6.758013 -3.700035 0.201055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487544 0.000000 3 C 2.526766 1.473495 0.000000 4 C 2.875210 2.469360 1.346696 0.000000 5 C 2.469343 2.875225 2.438024 1.458228 0.000000 6 C 1.473480 2.526775 2.832458 2.438022 1.346694 7 H 3.498623 2.187324 1.090034 2.129703 3.441615 8 H 3.962428 3.470659 2.133769 1.088692 2.183734 9 H 3.470641 3.962444 3.393147 2.183735 1.088691 10 H 2.187311 3.498627 3.922410 3.441614 2.129703 11 C 2.485968 1.343581 2.441799 3.674966 4.218288 12 C 1.343397 2.485804 3.780361 4.218088 3.674770 13 H 3.486092 2.136956 2.702503 4.044473 4.877958 14 H 2.769569 2.140292 3.451737 4.599635 4.917860 15 H 2.140075 2.769307 4.218447 4.917608 4.599406 16 H 2.136740 3.485904 4.663310 4.877692 4.044189 6 7 8 9 10 6 C 0.000000 7 H 3.922411 0.000000 8 H 3.393145 2.493215 0.000000 9 H 2.133767 4.305037 2.457398 0.000000 10 H 1.090033 5.012302 4.305037 2.493216 0.000000 11 C 3.780542 2.637478 4.573104 5.304749 4.658024 12 C 2.441616 4.657862 5.304550 4.572917 2.637338 13 H 4.663537 2.438041 4.765541 5.936555 5.613012 14 H 4.218700 3.717424 5.559772 6.001250 4.922359 15 H 3.451532 4.922120 6.000998 5.559554 3.717267 16 H 2.702222 5.612807 5.936284 4.765256 2.437772 11 12 13 14 15 11 C 0.000000 12 C 2.940867 0.000000 13 H 1.079509 4.020326 0.000000 14 H 1.079973 2.697140 1.800142 0.000000 15 H 2.696954 1.079963 3.719053 2.076864 0.000000 16 H 4.020306 1.079496 5.099731 3.719203 1.800207 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620352 -0.743861 -0.000076 2 6 0 0.620554 0.743682 0.000083 3 6 0 -0.690465 1.416302 0.000125 4 6 0 -1.848765 0.729329 0.000030 5 6 0 -1.848945 -0.728898 -0.000102 6 6 0 -0.690817 -1.416156 -0.000164 7 1 0 -0.674761 2.506222 0.000226 8 1 0 -2.816001 1.229034 0.000057 9 1 0 -2.816304 -1.228364 -0.000116 10 1 0 -0.675377 -2.506080 -0.000217 11 6 0 1.750738 1.470245 0.000185 12 6 0 1.750191 -1.470622 -0.000143 13 1 0 1.762892 2.549684 -0.001942 14 1 0 2.740492 1.038134 0.003182 15 1 0 2.740011 -1.038712 -0.005558 16 1 0 1.761993 -2.550042 0.004738 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180269 2.3557929 1.3601099 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6675384900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\lqe_xy_2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000107 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872921584453E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0035 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 0.000170060 0.000230670 0.000060518 2 6 -0.000027088 0.000058826 -0.000124456 3 6 0.000013777 -0.000102738 -0.000060425 4 6 -0.000046951 0.000043223 0.000006109 5 6 0.000046580 0.000045830 -0.000003077 6 6 -0.000014515 -0.000073821 0.000127670 7 1 -0.000000138 -0.000000362 -0.000000675 8 1 -0.000004033 0.000001485 0.000005637 9 1 0.000004236 0.000002004 -0.000013398 10 1 -0.000000993 0.000001158 -0.000005730 11 6 0.000001020 0.000009340 0.000068977 12 6 -0.000114755 -0.000175115 -0.000048130 13 1 -0.000006309 -0.000003952 0.000049344 14 1 0.000009078 0.000004014 -0.000084909 15 1 -0.000018546 -0.000018172 0.000138161 16 1 -0.000011423 -0.000022391 -0.000115615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230670 RMS 0.000071453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259677 RMS 0.000044627 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 5 6 4 7 9 8 10 11 12 13 DE= 1.01D-06 DEPred=-1.02D-06 R=-9.87D-01 Trust test=-9.87D-01 RLast= 1.55D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 -1 0 0 -1 -1 1 1 1 0 Eigenvalues --- 0.01213 0.01469 0.01498 0.01711 0.02152 Eigenvalues --- 0.02153 0.02154 0.02155 0.02156 0.02167 Eigenvalues --- 0.02276 0.03738 0.04416 0.08591 0.12783 Eigenvalues --- 0.15962 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16101 0.22000 0.22074 0.24455 0.25000 Eigenvalues --- 0.25358 0.29152 0.32055 0.33640 0.33713 Eigenvalues --- 0.33722 0.33991 0.37225 0.37230 0.37249 Eigenvalues --- 0.37517 0.42355 0.43734 0.45804 0.46459 Eigenvalues --- 0.47089 0.66893 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-5.87209910D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.34155 0.68277 -0.01416 -0.01017 Iteration 1 RMS(Cart)= 0.00224696 RMS(Int)= 0.00000648 Iteration 2 RMS(Cart)= 0.00000679 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81105 -0.00003 0.00008 -0.00001 0.00007 2.81112 R2 2.78447 -0.00003 0.00013 -0.00001 0.00012 2.78459 R3 2.53865 0.00026 0.00065 -0.00097 -0.00032 2.53834 R4 2.78450 -0.00006 0.00010 0.00003 0.00013 2.78463 R5 2.53900 -0.00001 0.00022 -0.00042 -0.00020 2.53880 R6 2.54489 0.00005 0.00014 -0.00017 -0.00003 2.54486 R7 2.05987 0.00000 0.00003 -0.00002 0.00001 2.05987 R8 2.75565 -0.00003 0.00029 -0.00032 -0.00004 2.75562 R9 2.05733 0.00000 -0.00002 0.00005 0.00003 2.05736 R10 2.54488 0.00005 0.00015 -0.00018 -0.00003 2.54485 R11 2.05733 0.00000 -0.00002 0.00005 0.00003 2.05736 R12 2.05986 0.00000 0.00003 -0.00002 0.00001 2.05987 R13 2.03998 -0.00001 0.00007 -0.00010 -0.00004 2.03994 R14 2.04085 -0.00001 0.00006 -0.00011 -0.00005 2.04080 R15 2.04083 0.00001 0.00008 -0.00013 -0.00005 2.04079 R16 2.03995 0.00001 0.00008 -0.00011 -0.00003 2.03992 A1 2.04472 0.00000 -0.00002 0.00001 -0.00001 2.04471 A2 2.14227 0.00001 -0.00016 0.00030 0.00015 2.14242 A3 2.09619 -0.00001 0.00018 -0.00031 -0.00014 2.09606 A4 2.04469 0.00002 0.00002 -0.00004 -0.00002 2.04467 A5 2.14228 0.00000 -0.00017 0.00032 0.00015 2.14243 A6 2.09621 -0.00002 0.00015 -0.00027 -0.00013 2.09608 A7 2.13224 0.00000 0.00005 -0.00007 -0.00002 2.13221 A8 2.03042 0.00000 -0.00054 0.00106 0.00052 2.03094 A9 2.12052 0.00000 0.00049 -0.00099 -0.00049 2.12003 A10 2.10624 -0.00001 -0.00005 0.00009 0.00004 2.10628 A11 2.12941 0.00001 0.00031 -0.00055 -0.00024 2.12917 A12 2.04754 0.00000 -0.00026 0.00046 0.00020 2.04773 A13 2.10624 -0.00001 -0.00005 0.00009 0.00004 2.10628 A14 2.04754 0.00000 -0.00026 0.00046 0.00020 2.04773 A15 2.12941 0.00001 0.00032 -0.00055 -0.00024 2.12917 A16 2.13223 0.00000 0.00005 -0.00008 -0.00003 2.13221 A17 2.03042 0.00000 -0.00054 0.00106 0.00052 2.03094 A18 2.12053 0.00000 0.00049 -0.00098 -0.00049 2.12004 A19 2.15340 0.00000 0.00026 -0.00036 -0.00010 2.15330 A20 2.15860 0.00001 0.00022 -0.00028 -0.00007 2.15854 A21 1.97118 -0.00001 -0.00048 0.00064 0.00016 1.97135 A22 2.15853 0.00002 0.00019 -0.00019 0.00000 2.15853 A23 2.15333 0.00001 0.00025 -0.00030 -0.00005 2.15328 A24 1.97132 -0.00003 -0.00044 0.00049 0.00005 1.97137 D1 -0.00001 0.00000 -0.00009 0.00012 0.00003 0.00002 D2 3.14158 -0.00001 0.00006 -0.00017 -0.00012 3.14146 D3 3.14158 -0.00001 -0.00012 0.00013 0.00001 3.14159 D4 -0.00001 -0.00001 0.00002 -0.00016 -0.00014 -0.00015 D5 0.00000 0.00001 0.00003 -0.00001 0.00003 0.00003 D6 -3.14153 0.00000 -0.00001 -0.00002 -0.00004 -3.14156 D7 -3.14159 0.00001 0.00006 -0.00002 0.00005 -3.14154 D8 0.00007 0.00000 0.00002 -0.00003 -0.00002 0.00005 D9 -0.00609 0.00012 0.00436 0.00243 0.00679 0.00070 D10 3.13605 0.00010 0.00392 0.00362 0.00754 -3.13960 D11 3.13550 0.00012 0.00433 0.00244 0.00676 -3.14092 D12 -0.00554 0.00010 0.00389 0.00363 0.00752 0.00197 D13 0.00001 0.00000 0.00011 -0.00016 -0.00005 -0.00005 D14 -3.14158 0.00000 0.00005 -0.00010 -0.00005 3.14156 D15 -3.14159 0.00001 -0.00003 0.00012 0.00009 -3.14150 D16 0.00001 0.00000 -0.00009 0.00018 0.00010 0.00011 D17 3.13910 0.00004 0.00266 0.00141 0.00407 -3.14001 D18 -0.00336 0.00007 0.00318 0.00081 0.00399 0.00063 D19 -0.00249 0.00004 0.00281 0.00111 0.00392 0.00143 D20 3.13823 0.00007 0.00332 0.00051 0.00384 -3.14112 D21 0.00001 0.00000 -0.00007 0.00009 0.00002 0.00003 D22 -3.14159 0.00000 -0.00006 0.00007 0.00002 -3.14157 D23 -3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14158 D24 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D25 -0.00003 0.00000 0.00001 0.00004 0.00004 0.00002 D26 3.14153 0.00001 0.00006 -0.00002 0.00004 3.14157 D27 3.14157 0.00000 0.00000 0.00005 0.00004 -3.14157 D28 -0.00005 0.00001 0.00005 -0.00001 0.00004 -0.00002 D29 0.00002 -0.00001 0.00001 -0.00008 -0.00007 -0.00005 D30 3.14154 0.00000 0.00006 -0.00006 0.00000 3.14154 D31 -3.14154 -0.00001 -0.00004 -0.00001 -0.00006 3.14159 D32 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.012085 0.001800 NO RMS Displacement 0.002247 0.001200 NO Predicted change in Energy=-1.963587D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.951917 -2.558481 0.196604 2 6 0 -3.464336 -2.558596 0.196900 3 6 0 -2.791789 -1.247465 0.196062 4 6 0 -3.478871 -0.089249 0.195012 5 6 0 -4.937080 -0.089160 0.194699 6 6 0 -5.624302 -1.247290 0.195473 7 1 0 -1.701854 -1.262520 0.196322 8 1 0 -2.979031 0.877933 0.194372 9 1 0 -5.436803 0.878083 0.193859 10 1 0 -6.714238 -1.262218 0.195296 11 6 0 -2.737597 -3.688543 0.198049 12 6 0 -5.678686 -3.688115 0.197293 13 1 0 -1.658173 -3.700365 0.199702 14 1 0 -3.169563 -4.678337 0.198280 15 1 0 -5.246859 -4.677959 0.198736 16 1 0 -6.758101 -3.699765 0.195286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487580 0.000000 3 C 2.526839 1.473562 0.000000 4 C 2.875234 2.469390 1.346680 0.000000 5 C 2.469366 2.875255 2.438021 1.458209 0.000000 6 C 1.473542 2.526852 2.832514 2.438019 1.346677 7 H 3.498917 2.187729 1.090038 2.129402 3.441433 8 H 3.962478 3.470629 2.133631 1.088707 2.183856 9 H 3.470604 3.962499 3.393237 2.183857 1.088707 10 H 2.187710 3.498922 3.922477 3.441432 2.129403 11 C 2.486011 1.343477 2.441680 3.674835 4.218209 12 C 1.343229 2.485791 3.780337 4.217941 3.674569 13 H 3.486066 2.136790 2.702187 4.044146 4.877710 14 H 2.769580 2.140139 3.451608 4.599500 4.917791 15 H 2.139902 2.769312 4.218491 4.917525 4.599244 16 H 2.136547 3.485851 4.663197 4.877415 4.043833 6 7 8 9 10 6 C 0.000000 7 H 3.922478 0.000000 8 H 3.393234 2.492534 0.000000 9 H 2.133628 4.304884 2.457773 0.000000 10 H 1.090037 5.012383 4.304884 2.492535 0.000000 11 C 3.780581 2.637869 4.572856 5.304696 4.658404 12 C 2.441432 4.658186 5.304427 4.572601 2.637678 13 H 4.663452 2.438239 4.765030 5.936351 5.613232 14 H 4.218748 3.717792 5.559537 6.001183 4.922864 15 H 3.451371 4.922630 6.000917 5.559289 3.717593 16 H 2.701876 5.613002 5.936051 4.764716 2.437942 11 12 13 14 15 11 C 0.000000 12 C 2.941089 0.000000 13 H 1.079490 4.020532 0.000000 14 H 1.079947 2.697450 1.800203 0.000000 15 H 2.697284 1.079939 3.719457 2.077296 0.000000 16 H 4.020520 1.079480 5.099930 3.719572 1.800202 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620440 -0.743900 0.000054 2 6 0 0.620690 0.743680 -0.000099 3 6 0 -0.690381 1.416347 -0.000123 4 6 0 -1.848659 0.729369 -0.000067 5 6 0 -1.848880 -0.728840 0.000061 6 6 0 -0.690813 -1.416167 0.000145 7 1 0 -0.675227 2.506280 -0.000204 8 1 0 -2.815797 1.229297 -0.000107 9 1 0 -2.816169 -1.228475 0.000124 10 1 0 -0.675983 -2.506104 0.000285 11 6 0 1.750703 1.470317 -0.000047 12 6 0 1.750008 -1.470771 0.000086 13 1 0 1.762624 2.549741 0.001270 14 1 0 2.740457 1.038262 -0.000454 15 1 0 2.739892 -1.039034 0.000630 16 1 0 1.761559 -2.550188 -0.001603 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177539 2.3559982 1.3601291 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6683234131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\lqe_xy_2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872909634485E-01 A.U. after 9 cycles NFock= 8 Conv=0.79D-08 -V/T= 1.0035 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 0.000244490 0.000443924 -0.000016025 2 6 -0.000055817 0.000218694 0.000035384 3 6 -0.000008333 -0.000110199 0.000010076 4 6 -0.000057242 0.000071928 -0.000001954 5 6 0.000056993 0.000076364 0.000003496 6 6 0.000006627 -0.000072422 -0.000021517 7 1 -0.000005298 -0.000061486 -0.000000064 8 1 -0.000027966 0.000009390 -0.000001010 9 1 0.000028304 0.000009978 0.000001345 10 1 0.000003842 -0.000059525 0.000000137 11 6 0.000036848 -0.000077736 0.000062031 12 6 -0.000197861 -0.000336012 -0.000087823 13 1 0.000009405 -0.000019791 -0.000049609 14 1 0.000014741 -0.000018038 -0.000002294 15 1 -0.000019002 -0.000040774 0.000003823 16 1 -0.000029731 -0.000034297 0.000064004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443924 RMS 0.000105746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000479126 RMS 0.000067184 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 5 6 4 7 9 8 10 11 12 13 14 DE= -1.19D-06 DEPred=-1.96D-06 R= 6.09D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 8.4090D-02 4.9232D-02 Trust test= 6.09D-01 RLast= 1.64D-02 DXMaxT set to 5.00D-02 ITU= 1 -1 1 -1 0 -1 0 0 -1 -1 1 1 1 0 Eigenvalues --- 0.01470 0.01475 0.01711 0.01817 0.02152 Eigenvalues --- 0.02153 0.02154 0.02156 0.02156 0.02248 Eigenvalues --- 0.02277 0.04123 0.04410 0.08321 0.12605 Eigenvalues --- 0.15976 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16156 0.22000 0.22214 0.24460 0.25001 Eigenvalues --- 0.25275 0.30897 0.32956 0.33660 0.33713 Eigenvalues --- 0.33722 0.36313 0.37224 0.37230 0.37244 Eigenvalues --- 0.39195 0.42364 0.43697 0.46452 0.46856 Eigenvalues --- 0.49219 0.75783 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.89866170D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.45726 0.17076 0.32730 0.02332 0.02137 Iteration 1 RMS(Cart)= 0.00053399 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81112 -0.00005 -0.00015 -0.00005 -0.00020 2.81092 R2 2.78459 -0.00007 -0.00018 -0.00004 -0.00022 2.78437 R3 2.53834 0.00048 0.00052 0.00027 0.00079 2.53913 R4 2.78463 -0.00011 -0.00020 -0.00007 -0.00027 2.78435 R5 2.53880 0.00013 0.00023 -0.00017 0.00006 2.53886 R6 2.54486 0.00009 0.00006 0.00005 0.00011 2.54497 R7 2.05987 0.00000 0.00002 -0.00002 0.00000 2.05987 R8 2.75562 -0.00004 0.00006 -0.00010 -0.00004 2.75557 R9 2.05736 0.00000 -0.00004 0.00001 -0.00003 2.05733 R10 2.54485 0.00010 0.00007 0.00005 0.00012 2.54497 R11 2.05736 0.00000 -0.00004 0.00001 -0.00003 2.05733 R12 2.05987 0.00000 0.00002 -0.00002 0.00000 2.05987 R13 2.03994 0.00001 0.00004 -0.00004 0.00000 2.03994 R14 2.04080 0.00001 0.00006 -0.00005 0.00001 2.04081 R15 2.04079 0.00003 0.00006 -0.00002 0.00004 2.04083 R16 2.03992 0.00003 0.00004 -0.00001 0.00003 2.03995 A1 2.04471 0.00000 0.00003 0.00000 0.00003 2.04474 A2 2.14242 -0.00002 -0.00017 0.00007 -0.00010 2.14232 A3 2.09606 0.00002 0.00014 -0.00007 0.00007 2.09613 A4 2.04467 0.00003 0.00006 0.00004 0.00009 2.04477 A5 2.14243 -0.00003 -0.00017 0.00005 -0.00012 2.14231 A6 2.09608 0.00000 0.00012 -0.00009 0.00002 2.09611 A7 2.13221 0.00000 0.00001 -0.00003 -0.00002 2.13219 A8 2.03094 -0.00007 -0.00064 0.00021 -0.00042 2.03052 A9 2.12003 0.00006 0.00063 -0.00018 0.00045 2.12048 A10 2.10628 -0.00002 -0.00006 0.00001 -0.00005 2.10623 A11 2.12917 0.00004 0.00036 -0.00012 0.00024 2.12941 A12 2.04773 -0.00002 -0.00030 0.00011 -0.00019 2.04754 A13 2.10628 -0.00002 -0.00006 0.00001 -0.00004 2.10624 A14 2.04773 -0.00002 -0.00030 0.00011 -0.00020 2.04754 A15 2.12917 0.00004 0.00036 -0.00012 0.00024 2.12941 A16 2.13221 0.00000 0.00002 -0.00003 -0.00001 2.13220 A17 2.03094 -0.00006 -0.00064 0.00021 -0.00042 2.03052 A18 2.12004 0.00006 0.00062 -0.00019 0.00043 2.12047 A19 2.15330 0.00001 0.00022 -0.00013 0.00009 2.15339 A20 2.15854 0.00001 0.00019 -0.00010 0.00010 2.15863 A21 1.97135 -0.00003 -0.00041 0.00022 -0.00018 1.97116 A22 2.15853 0.00002 0.00013 -0.00003 0.00009 2.15862 A23 2.15328 0.00002 0.00017 -0.00007 0.00010 2.15339 A24 1.97137 -0.00005 -0.00030 0.00010 -0.00020 1.97118 D1 0.00002 0.00000 -0.00005 -0.00001 -0.00007 -0.00005 D2 3.14146 0.00000 0.00007 0.00000 0.00008 3.14154 D3 3.14159 0.00000 -0.00005 -0.00001 -0.00005 3.14154 D4 -0.00015 0.00001 0.00008 0.00001 0.00009 -0.00006 D5 0.00003 0.00000 0.00001 0.00000 0.00001 0.00004 D6 -3.14156 0.00000 0.00001 0.00000 0.00001 -3.14156 D7 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D8 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D9 0.00070 0.00000 -0.00083 0.00004 -0.00079 -0.00009 D10 -3.13960 -0.00006 -0.00179 -0.00019 -0.00198 -3.14158 D11 -3.14092 0.00001 -0.00082 0.00005 -0.00077 3.14149 D12 0.00197 -0.00005 -0.00179 -0.00018 -0.00196 0.00001 D13 -0.00005 0.00000 0.00006 0.00001 0.00008 0.00003 D14 3.14156 0.00000 0.00005 0.00001 0.00006 -3.14157 D15 -3.14150 0.00000 -0.00006 0.00000 -0.00006 -3.14156 D16 0.00011 0.00000 -0.00008 -0.00001 -0.00008 0.00003 D17 -3.14001 -0.00005 -0.00140 -0.00014 -0.00154 -3.14154 D18 0.00063 0.00000 -0.00089 0.00024 -0.00066 -0.00003 D19 0.00143 -0.00004 -0.00126 -0.00012 -0.00139 0.00005 D20 -3.14112 0.00001 -0.00076 0.00026 -0.00051 3.14156 D21 0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00000 D22 -3.14157 0.00000 -0.00002 0.00000 -0.00003 3.14159 D23 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D24 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D25 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 D26 3.14157 0.00000 0.00001 0.00000 0.00001 3.14158 D27 -3.14157 0.00000 -0.00002 -0.00001 -0.00003 3.14158 D28 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D29 -0.00005 0.00000 0.00003 0.00001 0.00004 -0.00001 D30 3.14154 0.00000 0.00003 0.00001 0.00004 3.14159 D31 3.14159 0.00000 0.00000 0.00000 -0.00001 3.14158 D32 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000067 0.000300 YES Maximum Displacement 0.002489 0.001800 NO RMS Displacement 0.000534 0.001200 YES Predicted change in Energy=-4.896716D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.951840 -2.558249 0.196481 2 6 0 -3.464367 -2.558343 0.197067 3 6 0 -2.791779 -1.247396 0.196285 4 6 0 -3.478826 -0.089089 0.195123 5 6 0 -4.937012 -0.088983 0.194589 6 6 0 -5.624230 -1.247190 0.195234 7 1 0 -1.701855 -1.263002 0.196702 8 1 0 -2.979169 0.878169 0.194550 9 1 0 -5.436527 0.878348 0.193658 10 1 0 -6.714158 -1.262627 0.194852 11 6 0 -2.737728 -3.688390 0.198259 12 6 0 -5.678708 -3.688318 0.197034 13 1 0 -1.658305 -3.700420 0.198737 14 1 0 -3.169703 -4.678185 0.198910 15 1 0 -5.246854 -4.678172 0.197858 16 1 0 -6.758137 -3.700200 0.196604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487473 0.000000 3 C 2.526697 1.473417 0.000000 4 C 2.875156 2.469297 1.346740 0.000000 5 C 2.469311 2.875140 2.438021 1.458187 0.000000 6 C 1.473426 2.526684 2.832451 2.438023 1.346741 7 H 3.498581 2.187318 1.090037 2.129718 3.441594 8 H 3.962374 3.470597 2.133810 1.088690 2.183698 9 H 3.470609 3.962357 3.393153 2.183697 1.088690 10 H 2.187328 3.498575 3.922408 3.441594 2.129715 11 C 2.485863 1.343507 2.441593 3.674806 4.218126 12 C 1.343649 2.485990 3.780537 4.218286 3.674960 13 H 3.485962 2.136867 2.702239 4.044257 4.877746 14 H 2.769503 2.140224 3.451542 4.599497 4.917740 15 H 2.140353 2.769645 4.218723 4.917887 4.599638 16 H 2.136998 3.486081 4.663501 4.877910 4.044426 6 7 8 9 10 6 C 0.000000 7 H 3.922408 0.000000 8 H 3.393155 2.493220 0.000000 9 H 2.133811 4.305016 2.457358 0.000000 10 H 1.090037 5.012304 4.305015 2.493214 0.000000 11 C 3.780391 2.637337 4.572938 5.304586 4.657932 12 C 2.441736 4.658060 5.304745 4.573085 2.637449 13 H 4.663358 2.437808 4.765309 5.936337 5.612887 14 H 4.218583 3.717265 5.559621 6.001131 4.922318 15 H 3.451675 4.922440 6.001278 5.559758 3.717383 16 H 2.702407 5.613014 5.936503 4.765476 2.437970 11 12 13 14 15 11 C 0.000000 12 C 2.940980 0.000000 13 H 1.079490 4.020421 0.000000 14 H 1.079952 2.697210 1.800097 0.000000 15 H 2.697292 1.079958 3.719366 2.077151 0.000000 16 H 4.020427 1.079495 5.099833 3.719317 1.800113 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620479 -0.743674 0.000003 2 6 0 0.620333 0.743799 0.000003 3 6 0 -0.690723 1.416174 -0.000029 4 6 0 -1.848919 0.728941 -0.000024 5 6 0 -1.848789 -0.729246 0.000017 6 6 0 -0.690471 -1.416277 0.000035 7 1 0 -0.675293 2.506102 -0.000054 8 1 0 -2.816258 1.228441 -0.000045 9 1 0 -2.816041 -1.228917 0.000031 10 1 0 -0.674858 -2.506202 0.000071 11 6 0 1.750263 1.470620 0.000033 12 6 0 1.750666 -1.470360 -0.000033 13 1 0 1.762118 2.550046 0.000076 14 1 0 2.740128 1.038805 0.000088 15 1 0 2.740451 -1.038346 -0.000146 16 1 0 1.762722 -2.549787 -0.000048 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179693 2.3558231 1.3601092 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6673200647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\lqe_xy_2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000126 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872904954578E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 1.0035 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 -0.000037220 -0.000045270 0.000000710 2 6 -0.000069301 0.000083164 -0.000001354 3 6 0.000005273 0.000002016 -0.000000071 4 6 -0.000004635 0.000010985 0.000000245 5 6 0.000005341 0.000009264 -0.000000141 6 6 -0.000005731 -0.000019409 0.000001212 7 1 -0.000001923 -0.000002128 -0.000000126 8 1 -0.000001091 0.000000281 -0.000000075 9 1 0.000000908 0.000000050 0.000000015 10 1 0.000002584 -0.000003424 -0.000000096 11 6 0.000048258 -0.000083734 0.000005622 12 6 0.000045798 0.000065644 -0.000007447 13 1 0.000009417 -0.000008493 -0.000002174 14 1 0.000004503 -0.000009870 -0.000001723 15 1 -0.000003791 0.000002810 0.000003469 16 1 0.000001608 -0.000001887 0.000001934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083734 RMS 0.000025839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119507 RMS 0.000017453 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 5 6 4 7 9 8 10 11 12 13 14 15 DE= -4.68D-07 DEPred=-4.90D-07 R= 9.56D-01 Trust test= 9.56D-01 RLast= 3.99D-03 DXMaxT set to 5.00D-02 ITU= 0 1 -1 1 -1 0 -1 0 0 -1 -1 1 1 1 0 Eigenvalues --- 0.01473 0.01475 0.01727 0.01819 0.02152 Eigenvalues --- 0.02153 0.02154 0.02155 0.02156 0.02247 Eigenvalues --- 0.02285 0.04210 0.04422 0.09026 0.11916 Eigenvalues --- 0.15982 0.15999 0.16000 0.16000 0.16006 Eigenvalues --- 0.16156 0.22000 0.22057 0.24476 0.25002 Eigenvalues --- 0.25594 0.31582 0.33502 0.33663 0.33713 Eigenvalues --- 0.33722 0.37116 0.37228 0.37231 0.37507 Eigenvalues --- 0.41696 0.43187 0.44095 0.46431 0.47055 Eigenvalues --- 0.52571 0.76229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.53860263D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.61327 0.16169 0.06954 0.14460 0.01091 Iteration 1 RMS(Cart)= 0.00007301 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81092 -0.00001 0.00006 -0.00009 -0.00004 2.81088 R2 2.78437 -0.00001 0.00006 -0.00009 -0.00004 2.78434 R3 2.53913 -0.00008 -0.00008 -0.00006 -0.00014 2.53899 R4 2.78435 0.00001 0.00007 -0.00008 -0.00001 2.78434 R5 2.53886 0.00012 0.00008 0.00016 0.00024 2.53910 R6 2.54497 0.00001 -0.00001 0.00003 0.00002 2.54499 R7 2.05987 0.00000 0.00001 -0.00001 0.00000 2.05987 R8 2.75557 0.00000 0.00007 -0.00007 0.00000 2.75557 R9 2.05733 0.00000 0.00000 0.00000 0.00000 2.05732 R10 2.54497 0.00001 -0.00001 0.00003 0.00002 2.54499 R11 2.05733 0.00000 0.00000 0.00000 0.00000 2.05732 R12 2.05987 0.00000 0.00001 -0.00001 -0.00001 2.05987 R13 2.03994 0.00001 0.00002 0.00000 0.00002 2.03996 R14 2.04081 0.00001 0.00002 -0.00001 0.00001 2.04083 R15 2.04083 0.00000 0.00001 -0.00002 -0.00001 2.04082 R16 2.03995 0.00000 0.00001 -0.00001 0.00000 2.03995 A1 2.04474 0.00001 -0.00001 0.00003 0.00003 2.04477 A2 2.14232 -0.00001 -0.00003 0.00001 -0.00002 2.14230 A3 2.09613 0.00000 0.00004 -0.00004 -0.00001 2.09612 A4 2.04477 -0.00001 -0.00002 0.00001 -0.00001 2.04476 A5 2.14231 0.00000 -0.00003 0.00001 -0.00001 2.14230 A6 2.09611 0.00001 0.00005 -0.00003 0.00002 2.09613 A7 2.13219 0.00000 0.00002 -0.00002 0.00000 2.13219 A8 2.03052 0.00000 -0.00009 0.00005 -0.00004 2.03048 A9 2.12048 0.00000 0.00007 -0.00003 0.00004 2.12052 A10 2.10623 0.00000 0.00000 0.00000 -0.00001 2.10623 A11 2.12941 0.00000 0.00004 -0.00002 0.00003 2.12944 A12 2.04754 0.00000 -0.00004 0.00002 -0.00002 2.04752 A13 2.10624 0.00000 0.00000 0.00000 -0.00001 2.10623 A14 2.04754 0.00000 -0.00004 0.00002 -0.00002 2.04752 A15 2.12941 0.00000 0.00004 -0.00002 0.00003 2.12944 A16 2.13220 0.00000 0.00002 -0.00002 -0.00001 2.13219 A17 2.03052 0.00000 -0.00009 0.00005 -0.00004 2.03048 A18 2.12047 0.00000 0.00007 -0.00002 0.00005 2.12052 A19 2.15339 0.00001 0.00005 -0.00002 0.00003 2.15343 A20 2.15863 0.00001 0.00004 -0.00001 0.00003 2.15866 A21 1.97116 -0.00001 -0.00009 0.00002 -0.00007 1.97110 A22 2.15862 0.00000 0.00001 0.00001 0.00002 2.15864 A23 2.15339 0.00000 0.00003 -0.00001 0.00002 2.15341 A24 1.97118 0.00000 -0.00004 0.00000 -0.00004 1.97114 D1 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D2 3.14154 0.00000 0.00000 0.00000 0.00000 3.14155 D3 3.14154 0.00000 0.00000 0.00000 0.00000 3.14153 D4 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D5 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D6 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D7 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14155 D8 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00004 D9 -0.00009 0.00000 0.00002 0.00009 0.00011 0.00002 D10 -3.14158 0.00000 0.00013 -0.00017 -0.00004 3.14157 D11 3.14149 0.00000 0.00002 0.00010 0.00011 -3.14158 D12 0.00001 0.00000 0.00012 -0.00016 -0.00004 -0.00003 D13 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D14 -3.14157 0.00000 0.00000 0.00000 0.00001 -3.14156 D15 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D16 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D17 -3.14154 0.00000 -0.00010 -0.00001 -0.00010 3.14154 D18 -0.00003 0.00000 -0.00023 0.00027 0.00003 0.00000 D19 0.00005 0.00000 -0.00009 0.00000 -0.00009 -0.00005 D20 3.14156 0.00000 -0.00023 0.00027 0.00004 -3.14158 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D27 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D28 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D29 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 D30 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 D31 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D32 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000293 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-2.824562D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4734 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3436 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3435 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3467 -DE/DX = 0.0 ! ! R7 R(3,7) 1.09 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4582 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0887 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3467 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,10) 1.09 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0795 -DE/DX = 0.0 ! ! R14 R(11,14) 1.08 -DE/DX = 0.0 ! ! R15 R(12,15) 1.08 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.1551 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.7457 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.0991 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1567 -DE/DX = 0.0 ! ! A5 A(1,2,11) 122.7453 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.098 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1655 -DE/DX = 0.0 ! ! A8 A(2,3,7) 116.34 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4945 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6783 -DE/DX = 0.0 ! ! A11 A(3,4,8) 122.0063 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.3154 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6784 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.3153 -DE/DX = 0.0 ! ! A15 A(6,5,9) 122.0063 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.1659 -DE/DX = 0.0 ! ! A17 A(1,6,10) 116.3401 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.494 -DE/DX = 0.0 ! ! A19 A(2,11,13) 123.3802 -DE/DX = 0.0 ! ! A20 A(2,11,14) 123.6805 -DE/DX = 0.0 ! ! A21 A(13,11,14) 112.9393 -DE/DX = 0.0 ! ! A22 A(1,12,15) 123.6799 -DE/DX = 0.0 ! ! A23 A(1,12,16) 123.38 -DE/DX = 0.0 ! ! A24 A(15,12,16) 112.94 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0028 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 179.9971 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 179.9968 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -0.0033 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0024 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9979 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) -179.9973 -DE/DX = 0.0 ! ! D8 D(12,1,6,10) 0.0025 -DE/DX = 0.0 ! ! D9 D(2,1,12,15) -0.0052 -DE/DX = 0.0 ! ! D10 D(2,1,12,16) 180.0009 -DE/DX = 0.0 ! ! D11 D(6,1,12,15) -180.0056 -DE/DX = 0.0 ! ! D12 D(6,1,12,16) 0.0005 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0017 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) -179.9985 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) -179.9982 -DE/DX = 0.0 ! ! D16 D(11,2,3,7) 0.0016 -DE/DX = 0.0 ! ! D17 D(1,2,11,13) 180.0027 -DE/DX = 0.0 ! ! D18 D(1,2,11,14) -0.0018 -DE/DX = 0.0 ! ! D19 D(3,2,11,13) 0.0026 -DE/DX = 0.0 ! ! D20 D(3,2,11,14) -180.002 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.0001 -DE/DX = 0.0 ! ! D22 D(2,3,4,8) 179.9998 -DE/DX = 0.0 ! ! D23 D(7,3,4,5) -179.9997 -DE/DX = 0.0 ! ! D24 D(7,3,4,8) 0.0001 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0007 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) 179.9993 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) 179.9995 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) -0.0005 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0006 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 179.9997 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 179.9994 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.951840 -2.558249 0.196481 2 6 0 -3.464367 -2.558343 0.197067 3 6 0 -2.791779 -1.247396 0.196285 4 6 0 -3.478826 -0.089089 0.195123 5 6 0 -4.937012 -0.088983 0.194589 6 6 0 -5.624230 -1.247190 0.195234 7 1 0 -1.701855 -1.263002 0.196702 8 1 0 -2.979169 0.878169 0.194550 9 1 0 -5.436527 0.878348 0.193658 10 1 0 -6.714158 -1.262627 0.194852 11 6 0 -2.737728 -3.688390 0.198259 12 6 0 -5.678708 -3.688318 0.197034 13 1 0 -1.658305 -3.700420 0.198737 14 1 0 -3.169703 -4.678185 0.198910 15 1 0 -5.246854 -4.678172 0.197858 16 1 0 -6.758137 -3.700200 0.196604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487473 0.000000 3 C 2.526697 1.473417 0.000000 4 C 2.875156 2.469297 1.346740 0.000000 5 C 2.469311 2.875140 2.438021 1.458187 0.000000 6 C 1.473426 2.526684 2.832451 2.438023 1.346741 7 H 3.498581 2.187318 1.090037 2.129718 3.441594 8 H 3.962374 3.470597 2.133810 1.088690 2.183698 9 H 3.470609 3.962357 3.393153 2.183697 1.088690 10 H 2.187328 3.498575 3.922408 3.441594 2.129715 11 C 2.485863 1.343507 2.441593 3.674806 4.218126 12 C 1.343649 2.485990 3.780537 4.218286 3.674960 13 H 3.485962 2.136867 2.702239 4.044257 4.877746 14 H 2.769503 2.140224 3.451542 4.599497 4.917740 15 H 2.140353 2.769645 4.218723 4.917887 4.599638 16 H 2.136998 3.486081 4.663501 4.877910 4.044426 6 7 8 9 10 6 C 0.000000 7 H 3.922408 0.000000 8 H 3.393155 2.493220 0.000000 9 H 2.133811 4.305016 2.457358 0.000000 10 H 1.090037 5.012304 4.305015 2.493214 0.000000 11 C 3.780391 2.637337 4.572938 5.304586 4.657932 12 C 2.441736 4.658060 5.304745 4.573085 2.637449 13 H 4.663358 2.437808 4.765309 5.936337 5.612887 14 H 4.218583 3.717265 5.559621 6.001131 4.922318 15 H 3.451675 4.922440 6.001278 5.559758 3.717383 16 H 2.702407 5.613014 5.936503 4.765476 2.437970 11 12 13 14 15 11 C 0.000000 12 C 2.940980 0.000000 13 H 1.079490 4.020421 0.000000 14 H 1.079952 2.697210 1.800097 0.000000 15 H 2.697292 1.079958 3.719366 2.077151 0.000000 16 H 4.020427 1.079495 5.099833 3.719317 1.800113 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620479 -0.743674 0.000003 2 6 0 0.620333 0.743799 0.000003 3 6 0 -0.690723 1.416174 -0.000029 4 6 0 -1.848919 0.728941 -0.000024 5 6 0 -1.848789 -0.729246 0.000017 6 6 0 -0.690471 -1.416277 0.000035 7 1 0 -0.675293 2.506102 -0.000054 8 1 0 -2.816258 1.228441 -0.000045 9 1 0 -2.816041 -1.228917 0.000031 10 1 0 -0.674858 -2.506202 0.000071 11 6 0 1.750263 1.470620 0.000033 12 6 0 1.750666 -1.470360 -0.000033 13 1 0 1.762118 2.550046 0.000076 14 1 0 2.740128 1.038805 0.000088 15 1 0 2.740451 -1.038346 -0.000146 16 1 0 1.762722 -2.549787 -0.000048 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179693 2.3558231 1.3601092 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89956 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71656 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52045 -0.50334 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39636 -0.39492 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14374 Alpha virt. eigenvalues -- 0.14643 0.15760 0.17105 0.19249 0.20049 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937891 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937884 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169428 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138149 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138146 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169431 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 0.849264 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853872 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853872 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849264 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366023 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.365999 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.843591 0.000000 0.000000 0.000000 14 H 0.000000 0.841789 0.000000 0.000000 15 H 0.000000 0.000000 0.841798 0.000000 16 H 0.000000 0.000000 0.000000 0.843599 Mulliken charges: 1 1 C 0.062109 2 C 0.062116 3 C -0.169428 4 C -0.138149 5 C -0.138146 6 C -0.169431 7 H 0.150736 8 H 0.146128 9 H 0.146128 10 H 0.150736 11 C -0.366023 12 C -0.365999 13 H 0.156409 14 H 0.158211 15 H 0.158202 16 H 0.156401 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062109 2 C 0.062116 3 C -0.018692 4 C 0.007979 5 C 0.007982 6 C -0.018695 11 C -0.051403 12 C -0.051397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2470 Y= 0.0000 Z= 0.0000 Tot= 0.2470 N-N= 1.866673200647D+02 E-N=-3.231315699601D+02 KE=-2.480826265764D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RPM6|ZDO|C8H8|QL2415|21-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-4.9518399707,-2.5582490948,0.1964814083|C,-3.4643670 607,-2.5583433568,0.1970674944|C,-2.7917793256,-1.2473962257,0.1962852 657|C,-3.4788256153,-0.089089368,0.1951230951|C,-4.9370124918,-0.08898 34932,0.1945894976|C,-5.6242301948,-1.2471902623,0.1952337919|H,-1.701 8546038,-1.2630015276,0.1967018106|H,-2.9791687565,0.8781689141,0.1945 497509|H,-5.4365269643,0.8783481413,0.1936583153|H,-6.7141578603,-1.26 26272358,0.1948518244|C,-2.7377281043,-3.6883897693,0.1982588585|C,-5. 6787077566,-3.6883182134,0.1970344669|H,-1.6583049673,-3.7004195883,0. 198736887|H,-3.1697031651,-4.6781849498,0.1989102998|H,-5.2468540961,- 4.6781723889,0.1978577077|H,-6.7581370965,-3.7001999816,0.1966035155|| Version=EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=4.685e-009|RMSF=2 .584e-005|Dipole=0.0000242,0.0971594,-0.0000847|PG=C01 [X(C8H8)]||@ ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 11:38:55 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\lqe_xy_2_min_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.9518399707,-2.5582490948,0.1964814083 C,0,-3.4643670607,-2.5583433568,0.1970674944 C,0,-2.7917793256,-1.2473962257,0.1962852657 C,0,-3.4788256153,-0.089089368,0.1951230951 C,0,-4.9370124918,-0.0889834932,0.1945894976 C,0,-5.6242301948,-1.2471902623,0.1952337919 H,0,-1.7018546038,-1.2630015276,0.1967018106 H,0,-2.9791687565,0.8781689141,0.1945497509 H,0,-5.4365269643,0.8783481413,0.1936583153 H,0,-6.7141578603,-1.2626272358,0.1948518244 C,0,-2.7377281043,-3.6883897693,0.1982588585 C,0,-5.6787077566,-3.6883182134,0.1970344669 H,0,-1.6583049673,-3.7004195883,0.198736887 H,0,-3.1697031651,-4.6781849498,0.1989102998 H,0,-5.2468540961,-4.6781723889,0.1978577077 H,0,-6.7581370965,-3.7001999816,0.1966035155 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4734 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.3436 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3435 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3467 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4582 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0887 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3467 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.09 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.08 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.08 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.1551 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 122.7457 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 120.0991 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.1567 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 122.7453 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.098 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.1655 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 116.34 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.4945 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6783 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 122.0063 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 117.3154 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6784 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.3153 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 122.0063 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 122.1659 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 116.3401 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.494 calculate D2E/DX2 analytically ! ! A19 A(2,11,13) 123.3802 calculate D2E/DX2 analytically ! ! A20 A(2,11,14) 123.6805 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 112.9393 calculate D2E/DX2 analytically ! ! A22 A(1,12,15) 123.6799 calculate D2E/DX2 analytically ! ! A23 A(1,12,16) 123.38 calculate D2E/DX2 analytically ! ! A24 A(15,12,16) 112.94 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0028 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 179.9971 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 179.9968 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) -0.0033 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0024 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9979 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) -179.9973 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,10) 0.0025 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,15) -0.0052 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,16) -179.9991 calculate D2E/DX2 analytically ! ! D11 D(6,1,12,15) 179.9944 calculate D2E/DX2 analytically ! ! D12 D(6,1,12,16) 0.0005 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.0017 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,7) -179.9985 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,4) -179.9982 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,7) 0.0016 calculate D2E/DX2 analytically ! ! D17 D(1,2,11,13) -179.9973 calculate D2E/DX2 analytically ! ! D18 D(1,2,11,14) -0.0018 calculate D2E/DX2 analytically ! ! D19 D(3,2,11,13) 0.0026 calculate D2E/DX2 analytically ! ! D20 D(3,2,11,14) 179.998 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) 0.0001 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,8) 179.9998 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,5) -179.9997 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,8) 0.0001 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -0.0007 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) 179.9993 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,6) 179.9995 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,9) -0.0005 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.0006 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) 179.9997 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) 179.9994 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) -0.0003 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.951840 -2.558249 0.196481 2 6 0 -3.464367 -2.558343 0.197067 3 6 0 -2.791779 -1.247396 0.196285 4 6 0 -3.478826 -0.089089 0.195123 5 6 0 -4.937012 -0.088983 0.194589 6 6 0 -5.624230 -1.247190 0.195234 7 1 0 -1.701855 -1.263002 0.196702 8 1 0 -2.979169 0.878169 0.194550 9 1 0 -5.436527 0.878348 0.193658 10 1 0 -6.714158 -1.262627 0.194852 11 6 0 -2.737728 -3.688390 0.198259 12 6 0 -5.678708 -3.688318 0.197034 13 1 0 -1.658305 -3.700420 0.198737 14 1 0 -3.169703 -4.678185 0.198910 15 1 0 -5.246854 -4.678172 0.197858 16 1 0 -6.758137 -3.700200 0.196604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487473 0.000000 3 C 2.526697 1.473417 0.000000 4 C 2.875156 2.469297 1.346740 0.000000 5 C 2.469311 2.875140 2.438021 1.458187 0.000000 6 C 1.473426 2.526684 2.832451 2.438023 1.346741 7 H 3.498581 2.187318 1.090037 2.129718 3.441594 8 H 3.962374 3.470597 2.133810 1.088690 2.183698 9 H 3.470609 3.962357 3.393153 2.183697 1.088690 10 H 2.187328 3.498575 3.922408 3.441594 2.129715 11 C 2.485863 1.343507 2.441593 3.674806 4.218126 12 C 1.343649 2.485990 3.780537 4.218286 3.674960 13 H 3.485962 2.136867 2.702239 4.044257 4.877746 14 H 2.769503 2.140224 3.451542 4.599497 4.917740 15 H 2.140353 2.769645 4.218723 4.917887 4.599638 16 H 2.136998 3.486081 4.663501 4.877910 4.044426 6 7 8 9 10 6 C 0.000000 7 H 3.922408 0.000000 8 H 3.393155 2.493220 0.000000 9 H 2.133811 4.305016 2.457358 0.000000 10 H 1.090037 5.012304 4.305015 2.493214 0.000000 11 C 3.780391 2.637337 4.572938 5.304586 4.657932 12 C 2.441736 4.658060 5.304745 4.573085 2.637449 13 H 4.663358 2.437808 4.765309 5.936337 5.612887 14 H 4.218583 3.717265 5.559621 6.001131 4.922318 15 H 3.451675 4.922440 6.001278 5.559758 3.717383 16 H 2.702407 5.613014 5.936503 4.765476 2.437970 11 12 13 14 15 11 C 0.000000 12 C 2.940980 0.000000 13 H 1.079490 4.020421 0.000000 14 H 1.079952 2.697210 1.800097 0.000000 15 H 2.697292 1.079958 3.719366 2.077151 0.000000 16 H 4.020427 1.079495 5.099833 3.719317 1.800113 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620479 -0.743674 0.000003 2 6 0 0.620333 0.743799 0.000003 3 6 0 -0.690723 1.416174 -0.000029 4 6 0 -1.848919 0.728941 -0.000024 5 6 0 -1.848789 -0.729246 0.000017 6 6 0 -0.690471 -1.416277 0.000035 7 1 0 -0.675293 2.506102 -0.000054 8 1 0 -2.816258 1.228441 -0.000045 9 1 0 -2.816041 -1.228917 0.000031 10 1 0 -0.674858 -2.506202 0.000071 11 6 0 1.750263 1.470620 0.000033 12 6 0 1.750666 -1.470360 -0.000033 13 1 0 1.762118 2.550046 0.000076 14 1 0 2.740128 1.038805 0.000088 15 1 0 2.740451 -1.038346 -0.000146 16 1 0 1.762722 -2.549787 -0.000048 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179693 2.3558231 1.3601092 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6673200647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\lqe_xy_2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872904954587E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.92D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.89D-09 Max=4.67D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89956 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71656 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52045 -0.50334 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39636 -0.39492 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14374 Alpha virt. eigenvalues -- 0.14643 0.15760 0.17105 0.19249 0.20049 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937891 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937884 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169428 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138148 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138146 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169430 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 0.849264 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853872 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853872 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849264 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366023 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.365999 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.843591 0.000000 0.000000 0.000000 14 H 0.000000 0.841789 0.000000 0.000000 15 H 0.000000 0.000000 0.841798 0.000000 16 H 0.000000 0.000000 0.000000 0.843599 Mulliken charges: 1 1 C 0.062109 2 C 0.062116 3 C -0.169428 4 C -0.138148 5 C -0.138146 6 C -0.169430 7 H 0.150736 8 H 0.146128 9 H 0.146128 10 H 0.150736 11 C -0.366023 12 C -0.365999 13 H 0.156409 14 H 0.158211 15 H 0.158202 16 H 0.156401 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062109 2 C 0.062116 3 C -0.018692 4 C 0.007979 5 C 0.007982 6 C -0.018695 11 C -0.051403 12 C -0.051397 APT charges: 1 1 C 0.072221 2 C 0.072276 3 C -0.193730 4 C -0.153129 5 C -0.153137 6 C -0.193725 7 H 0.172885 8 H 0.178362 9 H 0.178363 10 H 0.172878 11 C -0.463347 12 C -0.463316 13 H 0.221134 14 H 0.165545 15 H 0.165545 16 H 0.221127 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072221 2 C 0.072276 3 C -0.020845 4 C 0.025233 5 C 0.025226 6 C -0.020846 11 C -0.076668 12 C -0.076643 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2470 Y= 0.0000 Z= 0.0000 Tot= 0.2470 N-N= 1.866673200647D+02 E-N=-3.231315699589D+02 KE=-2.480826265793D+01 Exact polarizability: 107.316 -0.007 101.898 0.000 0.000 13.023 Approx polarizability: 84.765 -0.003 65.480 0.000 0.000 8.422 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.2939 -1.8557 -0.0031 0.0436 0.2120 2.8957 Low frequencies --- 6.3204 194.3658 337.1025 Diagonal vibrational polarizability: 2.6905396 2.6603917 10.8037837 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 5.1041 194.3657 337.1025 Red. masses -- 3.1294 3.1733 2.5155 Frc consts -- 0.0000 0.0706 0.1684 IR Inten -- 0.0000 0.8182 0.0687 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 0.00 0.00 3 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 -0.03 0.00 4 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 0.00 5 6 0.00 0.00 -0.12 0.00 0.00 -0.16 0.02 0.00 0.00 6 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 0.03 0.00 7 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 -0.03 0.00 8 1 0.00 0.00 0.24 0.00 0.00 -0.34 0.03 0.01 0.00 9 1 0.00 0.00 -0.24 0.00 0.00 -0.34 0.03 -0.01 0.00 10 1 0.00 0.00 -0.35 0.00 0.00 0.40 0.02 0.03 0.00 11 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 12 6 0.00 0.00 0.23 0.00 0.00 -0.13 -0.09 -0.23 0.00 13 1 0.00 0.00 -0.25 0.00 0.00 -0.22 -0.36 0.24 0.00 14 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.01 0.49 0.00 15 1 0.00 0.00 0.41 0.00 0.00 -0.28 0.01 -0.49 0.00 16 1 0.00 0.00 0.25 0.00 0.00 -0.22 -0.36 -0.24 0.00 4 5 6 A A A Frequencies -- 386.2807 410.9359 419.8306 Red. masses -- 2.0942 2.2753 2.9203 Frc consts -- 0.1841 0.2264 0.3033 IR Inten -- 0.0000 9.3247 2.1008 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.20 -0.02 0.19 0.00 2 6 0.00 0.00 -0.10 0.00 0.00 0.20 0.02 0.19 0.00 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 4 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 5 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.07 0.02 0.00 7 1 0.00 0.00 -0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 8 1 0.00 0.00 0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 9 1 0.00 0.00 -0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 10 1 0.00 0.00 0.10 0.00 0.00 -0.45 0.22 0.02 0.00 11 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 12 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 13 1 0.00 0.00 -0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 14 1 0.00 0.00 0.30 0.00 0.00 0.13 0.06 -0.32 0.00 15 1 0.00 0.00 -0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 16 1 0.00 0.00 0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 7 8 9 A A A Frequencies -- 473.5174 553.9530 576.4565 Red. masses -- 4.7299 6.8551 1.0732 Frc consts -- 0.6249 1.2394 0.2101 IR Inten -- 0.4048 0.8630 12.3102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.01 0.00 -0.17 -0.02 0.00 0.00 0.00 -0.05 2 6 0.19 0.01 0.00 -0.17 0.02 0.00 0.00 0.00 -0.05 3 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 0.02 4 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 -0.01 5 6 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 -0.01 6 6 -0.18 -0.11 0.00 0.05 -0.36 0.00 0.00 0.00 0.02 7 1 0.08 -0.11 0.00 0.04 0.33 0.00 0.00 0.00 0.25 8 1 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 0.11 9 1 -0.24 0.04 0.00 0.16 0.20 0.00 0.00 0.00 0.11 10 1 -0.08 -0.11 0.00 0.04 -0.33 0.00 0.00 0.00 0.25 11 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 0.01 12 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 0.01 13 1 -0.13 0.18 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.44 14 1 0.20 0.40 0.00 -0.17 -0.03 0.00 0.00 0.00 0.48 15 1 -0.20 0.40 0.00 -0.17 0.03 0.00 0.00 0.00 0.48 16 1 0.13 0.18 0.00 -0.16 0.02 0.00 0.00 0.00 -0.43 10 11 12 A A A Frequencies -- 594.9866 707.7341 805.4885 Red. masses -- 1.1188 2.6660 1.2630 Frc consts -- 0.2334 0.7868 0.4828 IR Inten -- 0.0000 0.0000 73.0297 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.26 0.00 0.00 -0.06 2 6 0.00 0.00 0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 3 6 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.07 4 6 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.05 5 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.05 6 6 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.07 7 1 0.00 0.00 -0.20 0.00 0.00 0.48 0.00 0.00 -0.32 8 1 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 9 1 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 0.00 -0.60 10 1 0.00 0.00 0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.45 0.00 0.00 0.43 0.00 0.00 -0.06 14 1 0.00 0.00 -0.48 0.00 0.00 -0.08 0.00 0.00 0.16 15 1 0.00 0.00 0.48 0.00 0.00 0.08 0.00 0.00 0.16 16 1 0.00 0.00 -0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.6016 836.6463 895.7853 Red. masses -- 5.9974 3.4512 1.5248 Frc consts -- 2.3621 1.4233 0.7209 IR Inten -- 1.9301 0.7521 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.00 -0.05 0.16 0.00 0.00 0.00 -0.08 2 6 -0.13 0.01 0.00 -0.05 -0.16 0.00 0.00 0.00 0.08 3 6 0.07 0.23 0.00 0.12 -0.16 0.00 0.00 0.00 -0.10 4 6 0.31 -0.17 0.00 0.06 -0.02 0.00 0.00 0.00 -0.08 5 6 -0.31 -0.17 0.00 0.06 0.02 0.00 0.00 0.00 0.08 6 6 -0.07 0.23 0.00 0.12 0.16 0.00 0.00 0.00 0.10 7 1 -0.09 0.21 0.00 0.26 -0.15 0.00 0.00 0.00 0.56 8 1 0.34 -0.05 0.00 0.14 0.11 0.00 0.00 0.00 0.39 9 1 -0.34 -0.05 0.00 0.14 -0.11 0.00 0.00 0.00 -0.39 10 1 0.09 0.21 0.00 0.26 0.15 0.00 0.00 0.00 -0.56 11 6 -0.15 -0.06 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 12 6 0.15 -0.06 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 13 1 -0.02 -0.06 0.00 -0.49 -0.13 0.00 0.00 0.00 -0.06 14 1 -0.22 -0.23 0.00 -0.03 0.11 0.00 0.00 0.00 -0.10 15 1 0.22 -0.23 0.00 -0.03 -0.11 0.00 0.00 0.00 0.10 16 1 0.02 -0.07 0.00 -0.49 0.13 0.00 0.00 0.00 0.06 16 17 18 A A A Frequencies -- 951.4856 954.1787 958.9197 Red. masses -- 1.5681 1.5648 1.4495 Frc consts -- 0.8364 0.8394 0.7853 IR Inten -- 5.9324 2.6766 0.0355 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 -0.02 2 6 0.03 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 -0.02 3 6 -0.05 0.08 0.00 -0.05 0.10 0.00 0.00 0.00 0.11 4 6 -0.04 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 -0.08 5 6 -0.04 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 -0.08 6 6 -0.05 -0.08 0.00 0.05 0.10 0.00 0.00 0.00 0.11 7 1 -0.05 0.07 0.00 -0.11 0.08 0.00 0.00 0.00 -0.54 8 1 -0.08 -0.05 0.00 -0.08 -0.17 0.00 0.00 0.00 0.42 9 1 -0.08 0.05 0.00 0.08 -0.16 0.00 0.00 0.00 0.42 10 1 -0.05 -0.07 0.00 0.11 0.08 0.00 0.00 0.00 -0.54 11 6 0.09 -0.08 0.00 0.07 -0.08 0.00 0.00 0.00 -0.01 12 6 0.09 0.08 0.00 -0.07 -0.08 0.00 0.00 0.00 -0.01 13 1 -0.43 -0.04 0.00 -0.43 -0.04 0.00 0.00 0.00 0.02 14 1 0.27 0.45 0.00 0.25 0.42 0.00 0.00 0.00 0.10 15 1 0.27 -0.45 0.00 -0.25 0.42 0.00 0.00 0.00 0.10 16 1 -0.43 0.04 0.00 0.43 -0.04 0.00 0.00 0.00 0.02 19 20 21 A A A Frequencies -- 983.7684 1029.1950 1036.7831 Red. masses -- 1.6671 1.3927 1.3614 Frc consts -- 0.9506 0.8691 0.8622 IR Inten -- 0.0000 0.0007 187.9529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.04 2 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.04 3 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 -0.01 4 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 0.01 6 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 0.07 8 1 0.00 0.00 0.57 0.00 0.00 0.02 0.00 0.00 -0.01 9 1 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 10 1 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 0.07 11 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.12 12 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 13 1 0.00 0.00 0.05 0.00 0.00 -0.49 0.00 0.00 0.49 14 1 0.00 0.00 0.07 0.00 0.00 -0.49 0.00 0.00 0.49 15 1 0.00 0.00 -0.07 0.00 0.00 0.49 0.00 0.00 0.49 16 1 0.00 0.00 -0.05 0.00 0.00 0.48 0.00 0.00 0.49 22 23 24 A A A Frequencies -- 1099.1357 1163.6212 1194.5588 Red. masses -- 1.8781 1.4191 1.0639 Frc consts -- 1.3368 1.1321 0.8945 IR Inten -- 3.3483 16.1389 3.3864 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 2 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 3 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 4 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 5 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 7 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 8 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 9 1 0.03 -0.34 0.00 -0.26 0.50 0.00 0.29 -0.56 0.00 10 1 0.58 -0.06 0.00 0.31 -0.05 0.00 -0.30 -0.01 0.00 11 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 12 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 13 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 14 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 15 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 16 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1268.0683 1314.9798 1330.1129 Red. masses -- 1.3564 1.2501 1.1721 Frc consts -- 1.2850 1.2736 1.2217 IR Inten -- 0.0113 7.4000 33.1681 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.09 0.00 0.00 0.05 0.00 -0.06 -0.02 0.00 2 6 0.07 -0.09 0.00 0.00 0.05 0.00 -0.06 0.02 0.00 3 6 -0.01 0.03 0.00 0.07 -0.04 0.00 -0.02 -0.02 0.00 4 6 0.00 0.02 0.00 0.01 0.05 0.00 0.02 -0.05 0.00 5 6 0.00 0.02 0.00 -0.01 0.05 0.00 0.02 0.05 0.00 6 6 0.01 0.03 0.00 -0.07 -0.04 0.00 -0.02 0.02 0.00 7 1 -0.67 0.04 0.00 -0.16 -0.02 0.00 0.21 -0.02 0.00 8 1 0.00 0.04 0.00 -0.17 -0.33 0.00 0.06 0.04 0.00 9 1 0.00 0.04 0.00 0.17 -0.33 0.00 0.06 -0.04 0.00 10 1 0.67 0.04 0.00 0.16 -0.02 0.00 0.21 0.02 0.00 11 6 -0.01 0.04 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 12 6 0.01 0.04 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 13 1 0.14 0.02 0.00 -0.43 0.01 0.00 0.44 -0.02 0.00 14 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 0.18 0.46 0.00 15 1 0.04 -0.08 0.00 0.14 -0.34 0.00 0.18 -0.46 0.00 16 1 -0.14 0.02 0.00 0.43 0.01 0.00 0.44 0.02 0.00 28 29 30 A A A Frequencies -- 1354.6445 1378.1258 1414.8948 Red. masses -- 1.5153 1.7720 6.0105 Frc consts -- 1.6383 1.9828 7.0894 IR Inten -- 2.0693 4.0794 23.3392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.00 0.04 0.10 0.00 0.19 0.31 0.00 2 6 0.07 -0.04 0.00 0.04 -0.10 0.00 0.19 -0.31 0.00 3 6 -0.08 0.05 0.00 0.06 0.01 0.00 -0.19 0.13 0.00 4 6 -0.03 -0.05 0.00 -0.02 0.12 0.00 0.00 -0.21 0.00 5 6 0.03 -0.05 0.00 -0.02 -0.12 0.00 0.00 0.21 0.00 6 6 0.08 0.05 0.00 0.06 -0.01 0.00 -0.19 -0.13 0.00 7 1 0.20 0.03 0.00 -0.53 0.03 0.00 0.08 0.06 0.00 8 1 0.15 0.32 0.00 -0.12 -0.12 0.00 0.24 0.36 0.00 9 1 -0.15 0.32 0.00 -0.12 0.12 0.00 0.24 -0.36 0.00 10 1 -0.20 0.03 0.00 -0.53 -0.03 0.00 0.08 -0.06 0.00 11 6 0.04 0.05 0.00 -0.06 -0.02 0.00 -0.05 0.02 0.00 12 6 -0.04 0.05 0.00 -0.06 0.02 0.00 -0.05 -0.02 0.00 13 1 -0.34 0.04 0.00 0.34 -0.04 0.00 0.23 -0.02 0.00 14 1 -0.15 -0.41 0.00 0.04 0.19 0.00 -0.06 -0.12 0.00 15 1 0.15 -0.41 0.00 0.04 -0.19 0.00 -0.06 0.12 0.00 16 1 0.34 0.04 0.00 0.34 0.04 0.00 0.23 0.02 0.00 31 32 33 A A A Frequencies -- 1715.8058 1748.4291 1748.9150 Red. masses -- 10.1087 9.6226 9.5739 Frc consts -- 17.5341 17.3315 17.2535 IR Inten -- 0.3035 1.1541 1.0769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.08 0.00 0.48 -0.35 0.00 -0.01 -0.05 0.00 2 6 -0.14 -0.08 0.00 0.07 0.11 0.00 0.47 0.33 0.00 3 6 0.40 0.18 0.00 -0.08 -0.02 0.00 0.22 0.13 0.00 4 6 -0.31 -0.30 0.00 0.07 0.01 0.00 -0.26 -0.18 0.00 5 6 -0.31 0.30 0.00 -0.24 0.17 0.00 0.12 -0.04 0.00 6 6 0.40 -0.18 0.00 0.20 -0.12 0.00 -0.13 0.04 0.00 7 1 -0.04 0.16 0.00 0.06 -0.01 0.00 0.10 0.13 0.00 8 1 -0.22 -0.05 0.00 -0.04 -0.12 0.00 -0.09 0.15 0.00 9 1 -0.22 0.05 0.00 -0.09 -0.12 0.00 -0.02 0.15 0.00 10 1 -0.04 -0.16 0.00 0.11 -0.12 0.00 0.05 0.04 0.00 11 6 0.07 0.06 0.00 -0.05 -0.05 0.00 -0.41 -0.26 0.00 12 6 0.07 -0.06 0.00 -0.42 0.27 0.00 0.02 0.00 0.00 13 1 0.01 0.06 0.00 -0.04 -0.04 0.00 0.01 -0.25 0.00 14 1 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.24 0.13 0.00 15 1 0.03 0.01 0.00 -0.24 -0.13 0.00 0.01 0.01 0.00 16 1 0.01 -0.06 0.00 0.00 0.26 0.00 -0.04 -0.01 0.00 34 35 36 A A A Frequencies -- 1766.0625 2726.9743 2727.0652 Red. masses -- 9.7948 1.0955 1.0943 Frc consts -- 17.9995 4.7998 4.7948 IR Inten -- 0.0365 42.4203 38.0455 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.11 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.35 0.14 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.35 0.14 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.11 0.15 0.00 0.00 -0.04 0.00 0.00 0.10 0.00 8 1 -0.03 0.20 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 9 1 0.04 0.20 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 10 1 0.10 0.15 0.00 0.00 0.09 0.00 0.00 0.06 0.00 11 6 0.19 0.12 0.00 0.02 -0.03 0.00 -0.05 0.06 0.00 12 6 -0.18 0.12 0.00 0.05 0.06 0.00 0.02 0.03 0.00 13 1 -0.02 0.13 0.00 0.02 0.29 0.00 -0.05 -0.59 0.00 14 1 0.10 -0.05 0.00 -0.32 0.11 0.00 0.62 -0.22 0.00 15 1 -0.10 -0.04 0.00 -0.62 -0.22 0.00 -0.31 -0.11 0.00 16 1 0.02 0.12 0.00 0.05 -0.59 0.00 0.02 -0.30 0.00 37 38 39 A A A Frequencies -- 2744.9710 2748.5845 2755.6042 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.6107 39.0931 98.2579 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 4 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 0.02 0.00 5 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 6 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 7 1 0.01 0.54 0.00 0.01 0.60 0.00 -0.01 -0.44 0.00 8 1 0.40 -0.20 0.00 0.32 -0.16 0.00 0.49 -0.25 0.00 9 1 -0.40 -0.20 0.00 0.32 0.16 0.00 -0.49 -0.25 0.00 10 1 -0.01 0.54 0.00 0.01 -0.60 0.00 0.01 -0.44 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 14 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 15 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 16 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 2764.4238 2781.9170 2788.6798 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8076 4.8319 IR Inten -- 190.4279 238.8626 115.2922 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 -0.01 -0.35 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 8 1 0.54 -0.27 0.00 0.03 -0.02 0.00 -0.06 0.03 0.00 9 1 0.54 0.27 0.00 -0.03 -0.02 0.00 -0.06 -0.03 0.00 10 1 -0.01 0.35 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 11 6 -0.01 0.00 0.00 0.04 0.03 0.00 -0.04 -0.03 0.00 12 6 -0.01 0.00 0.00 -0.04 0.03 0.00 -0.04 0.03 0.00 13 1 0.00 0.06 0.00 -0.01 -0.52 0.00 0.01 0.53 0.00 14 1 0.07 -0.03 0.00 -0.43 0.19 0.00 0.43 -0.18 0.00 15 1 0.07 0.03 0.00 0.43 0.19 0.00 0.42 0.18 0.00 16 1 0.00 -0.06 0.00 0.01 -0.53 0.00 0.01 -0.52 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.83233 766.076701326.90902 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15444 0.11306 0.06527 Rotational constants (GHZ): 3.21797 2.35582 1.36011 Zero-point vibrational energy 325777.2 (Joules/Mol) 77.86262 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 7.34 279.65 485.01 555.77 591.24 (Kelvin) 604.04 681.29 797.01 829.39 856.05 1018.27 1158.92 1176.34 1203.75 1288.83 1368.97 1372.85 1379.67 1415.42 1480.78 1491.70 1581.41 1674.19 1718.70 1824.47 1891.96 1913.73 1949.03 1982.81 2035.72 2468.66 2515.60 2516.30 2540.97 3923.50 3923.63 3949.40 3954.60 3964.69 3977.38 4002.55 4012.28 Zero-point correction= 0.124082 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132162 Thermal correction to Gibbs Free Energy= 0.090635 Sum of electronic and zero-point Energies= 0.211372 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.177926 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.506 87.400 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.544 19.728 Vibration 1 0.593 1.987 9.347 Vibration 2 0.635 1.848 2.186 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.446 0.923 Vibration 6 0.783 1.427 0.893 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.204536D-41 -41.689230 -95.992998 Total V=0 0.242324D+16 15.384397 35.423884 Vib (Bot) 0.181365D-54 -54.741446 -126.046838 Vib (Bot) 1 0.405987D+02 1.608512 3.703737 Vib (Bot) 2 0.102806D+01 0.012018 0.027672 Vib (Bot) 3 0.551832D+00 -0.258193 -0.594511 Vib (Bot) 4 0.466002D+00 -0.331612 -0.763565 Vib (Bot) 5 0.430233D+00 -0.366296 -0.843428 Vib (Bot) 6 0.418293D+00 -0.378520 -0.871574 Vib (Bot) 7 0.355158D+00 -0.449578 -1.035192 Vib (Bot) 8 0.282220D+00 -0.549413 -1.265069 Vib (Bot) 9 0.265280D+00 -0.576295 -1.326968 Vib (Bot) 10 0.252256D+00 -0.598158 -1.377309 Vib (V=0) 0.214872D+03 2.332180 5.370044 Vib (V=0) 1 0.411018D+02 1.613861 3.716052 Vib (V=0) 2 0.164320D+01 0.215690 0.496645 Vib (V=0) 3 0.124466D+01 0.095051 0.218863 Vib (V=0) 4 0.118349D+01 0.073164 0.168467 Vib (V=0) 5 0.115962D+01 0.064316 0.148094 Vib (V=0) 6 0.115190D+01 0.061413 0.141410 Vib (V=0) 7 0.111330D+01 0.046612 0.107329 Vib (V=0) 8 0.107415D+01 0.031065 0.071529 Vib (V=0) 9 0.106602D+01 0.027764 0.063928 Vib (V=0) 10 0.106003D+01 0.025318 0.058297 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270284D+06 5.431820 12.507227 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037219 -0.000045269 0.000000710 2 6 -0.000069301 0.000083163 -0.000001354 3 6 0.000005273 0.000002016 -0.000000071 4 6 -0.000004635 0.000010984 0.000000245 5 6 0.000005341 0.000009265 -0.000000140 6 6 -0.000005731 -0.000019409 0.000001211 7 1 -0.000001923 -0.000002128 -0.000000126 8 1 -0.000001091 0.000000282 -0.000000076 9 1 0.000000908 0.000000050 0.000000015 10 1 0.000002584 -0.000003424 -0.000000097 11 6 0.000048258 -0.000083734 0.000005621 12 6 0.000045797 0.000065644 -0.000007447 13 1 0.000009417 -0.000008493 -0.000002173 14 1 0.000004504 -0.000009869 -0.000001723 15 1 -0.000003790 0.000002810 0.000003469 16 1 0.000001607 -0.000001887 0.000001934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083734 RMS 0.000025839 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119506 RMS 0.000017453 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04437 0.04449 0.08569 0.08590 Eigenvalues --- 0.10410 0.10592 0.10776 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14737 0.15351 0.16556 Eigenvalues --- 0.18514 0.26235 0.26377 0.26901 0.26947 Eigenvalues --- 0.27528 0.27963 0.28032 0.28087 0.37882 Eigenvalues --- 0.38724 0.39902 0.42609 0.66346 0.71794 Eigenvalues --- 0.75021 0.76606 Angle between quadratic step and forces= 43.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81092 -0.00001 0.00000 -0.00003 -0.00003 2.81089 R2 2.78437 -0.00001 0.00000 -0.00002 -0.00002 2.78435 R3 2.53913 -0.00008 0.00000 -0.00011 -0.00011 2.53902 R4 2.78435 0.00001 0.00000 0.00000 0.00000 2.78435 R5 2.53886 0.00012 0.00000 0.00016 0.00016 2.53902 R6 2.54497 0.00001 0.00000 0.00002 0.00002 2.54499 R7 2.05987 0.00000 0.00000 -0.00001 -0.00001 2.05986 R8 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R9 2.05733 0.00000 0.00000 0.00000 0.00000 2.05732 R10 2.54497 0.00001 0.00000 0.00002 0.00002 2.54499 R11 2.05733 0.00000 0.00000 0.00000 0.00000 2.05732 R12 2.05987 0.00000 0.00000 -0.00001 -0.00001 2.05986 R13 2.03994 0.00001 0.00000 0.00002 0.00002 2.03996 R14 2.04081 0.00001 0.00000 0.00001 0.00001 2.04082 R15 2.04083 0.00000 0.00000 0.00000 0.00000 2.04082 R16 2.03995 0.00000 0.00000 0.00001 0.00001 2.03996 A1 2.04474 0.00001 0.00000 0.00002 0.00002 2.04476 A2 2.14232 -0.00001 0.00000 -0.00001 -0.00001 2.14230 A3 2.09613 0.00000 0.00000 -0.00001 -0.00001 2.09612 A4 2.04477 -0.00001 0.00000 -0.00001 -0.00001 2.04476 A5 2.14231 0.00000 0.00000 -0.00001 -0.00001 2.14230 A6 2.09611 0.00001 0.00000 0.00001 0.00001 2.09612 A7 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A8 2.03052 0.00000 0.00000 -0.00002 -0.00002 2.03050 A9 2.12048 0.00000 0.00000 0.00002 0.00002 2.12050 A10 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A11 2.12941 0.00000 0.00000 0.00001 0.00001 2.12942 A12 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A13 2.10624 0.00000 0.00000 -0.00001 -0.00001 2.10623 A14 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A15 2.12941 0.00000 0.00000 0.00001 0.00001 2.12942 A16 2.13220 0.00000 0.00000 -0.00001 -0.00001 2.13219 A17 2.03052 0.00000 0.00000 -0.00002 -0.00002 2.03050 A18 2.12047 0.00000 0.00000 0.00002 0.00002 2.12050 A19 2.15339 0.00001 0.00000 0.00003 0.00003 2.15342 A20 2.15863 0.00001 0.00000 0.00003 0.00003 2.15867 A21 1.97116 -0.00001 0.00000 -0.00006 -0.00006 1.97110 A22 2.15862 0.00000 0.00000 0.00004 0.00004 2.15867 A23 2.15339 0.00000 0.00000 0.00003 0.00003 2.15342 A24 1.97118 0.00000 0.00000 -0.00008 -0.00008 1.97110 D1 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D2 3.14154 0.00000 0.00000 0.00002 0.00002 3.14156 D3 3.14154 0.00000 0.00000 0.00003 0.00003 3.14156 D4 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D5 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D6 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D7 -3.14154 0.00000 0.00000 -0.00003 -0.00003 -3.14157 D8 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D9 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D10 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D11 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D14 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D15 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D16 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D17 -3.14154 0.00000 0.00000 -0.00005 -0.00005 3.14159 D18 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D19 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D20 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D26 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D27 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D31 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D32 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000210 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-1.601336D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4734 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3436 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3435 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3467 -DE/DX = 0.0 ! ! R7 R(3,7) 1.09 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4582 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0887 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3467 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,10) 1.09 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0795 -DE/DX = 0.0 ! ! R14 R(11,14) 1.08 -DE/DX = 0.0 ! ! R15 R(12,15) 1.08 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.1551 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.7457 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.0991 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1567 -DE/DX = 0.0 ! ! A5 A(1,2,11) 122.7453 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.098 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1655 -DE/DX = 0.0 ! ! A8 A(2,3,7) 116.34 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4945 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6783 -DE/DX = 0.0 ! ! A11 A(3,4,8) 122.0063 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.3154 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6784 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.3153 -DE/DX = 0.0 ! ! A15 A(6,5,9) 122.0063 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.1659 -DE/DX = 0.0 ! ! A17 A(1,6,10) 116.3401 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.494 -DE/DX = 0.0 ! ! A19 A(2,11,13) 123.3802 -DE/DX = 0.0 ! ! A20 A(2,11,14) 123.6805 -DE/DX = 0.0 ! ! A21 A(13,11,14) 112.9393 -DE/DX = 0.0 ! ! A22 A(1,12,15) 123.6799 -DE/DX = 0.0 ! ! A23 A(1,12,16) 123.38 -DE/DX = 0.0 ! ! A24 A(15,12,16) 112.94 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0028 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 179.9971 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 179.9968 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -0.0033 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0024 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9979 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) -179.9973 -DE/DX = 0.0 ! ! D8 D(12,1,6,10) 0.0025 -DE/DX = 0.0 ! ! D9 D(2,1,12,15) -0.0052 -DE/DX = 0.0 ! ! D10 D(2,1,12,16) 180.0009 -DE/DX = 0.0 ! ! D11 D(6,1,12,15) 179.9944 -DE/DX = 0.0 ! ! D12 D(6,1,12,16) 0.0005 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0017 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) -179.9985 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) -179.9982 -DE/DX = 0.0 ! ! D16 D(11,2,3,7) 0.0016 -DE/DX = 0.0 ! ! D17 D(1,2,11,13) 180.0027 -DE/DX = 0.0 ! ! D18 D(1,2,11,14) -0.0018 -DE/DX = 0.0 ! ! D19 D(3,2,11,13) 0.0026 -DE/DX = 0.0 ! ! D20 D(3,2,11,14) 179.998 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.0001 -DE/DX = 0.0 ! ! D22 D(2,3,4,8) 179.9998 -DE/DX = 0.0 ! ! D23 D(7,3,4,5) -179.9997 -DE/DX = 0.0 ! ! D24 D(7,3,4,8) 0.0001 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0007 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) 179.9993 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) 179.9995 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) -0.0005 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0006 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) -180.0003 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 179.9994 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RPM6|ZDO|C8H8|QL2415|21-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-4.9518399707,-2.5582490948,0.1964814083|C,-3.46 43670607,-2.5583433568,0.1970674944|C,-2.7917793256,-1.2473962257,0.19 62852657|C,-3.4788256153,-0.089089368,0.1951230951|C,-4.9370124918,-0. 0889834932,0.1945894976|C,-5.6242301948,-1.2471902623,0.1952337919|H,- 1.7018546038,-1.2630015276,0.1967018106|H,-2.9791687565,0.8781689141,0 .1945497509|H,-5.4365269643,0.8783481413,0.1936583153|H,-6.7141578603, -1.2626272358,0.1948518244|C,-2.7377281043,-3.6883897693,0.1982588585| C,-5.6787077566,-3.6883182134,0.1970344669|H,-1.6583049673,-3.70041958 83,0.198736887|H,-3.1697031651,-4.6781849498,0.1989102998|H,-5.2468540 961,-4.6781723889,0.1978577077|H,-6.7581370965,-3.7001999816,0.1966035 155||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=1.077e-009|R MSF=2.584e-005|ZeroPoint=0.124082|Thermal=0.1312174|Dipole=0.0000241,0 .0971594,-0.0000847|DipoleDeriv=-0.0003573,-0.2649243,0.0001705,-0.049 0568,0.1121476,-0.0000207,-0.0000181,-0.0001125,0.1048732,-0.0002332,0 .2649388,-0.0002427,0.0490054,0.1121816,0.0000085,-0.0000862,0.0000968 ,0.1048798,-0.3356293,0.0034751,-0.0000546,0.0414241,-0.0451551,-0.000 1062,-0.0000792,-0.0001244,-0.2004066,0.0121653,0.0619659,0.0000119,0. 069408,-0.3281513,0.0001719,0.0000033,0.0001659,-0.1434022,0.0121448,- 0.0619973,0.0001074,-0.0694697,-0.3281548,0.0001141,0.0001148,0.000123 1,-0.1434016,-0.3356431,-0.0034454,-0.0000486,-0.0413487,-0.0451246,-0 .0001331,-0.0000152,-0.0001174,-0.200406,0.2936292,0.0020461,0.0000488 ,0.019097,0.0666107,0.0000798,0.0000344,0.000074,0.1584157,0.0956097,0 .12612,-0.0001217,0.0261507,0.2813524,-0.0000872,-0.0000442,-0.00005,0 .1581239,0.0955812,-0.1260969,0.0000745,-0.0261149,0.2813833,-0.000104 3,-0.0000034,-0.0001423,0.1581243,0.2936125,-0.0020821,0.0000511,-0.01 91347,0.0666065,0.0000629,0.000062,0.0000688,0.1584155,-0.4452939,0.00 62256,-0.0000019,0.1498757,-0.4858091,0.0000836,-0.0000974,0.0000158,- 0.4589382,-0.4452638,-0.0062292,0.0000063,-0.1498313,-0.4857636,-0.000 0415,0.0001411,0.0000303,-0.4589204,0.3483409,-0.1076067,0.0001504,-0. 0054478,0.1272537,0.0000473,0.0000661,0.0000098,0.1878068,0.0314923,0. 0513486,-0.0001069,-0.1159798,0.2716182,-0.0001093,0.0000238,-0.000042 4,0.1935241,0.0314755,-0.0513643,-0.0000273,0.1160207,0.2716425,-0.000 0107,-0.0001512,-0.0000739,0.1935181,0.3483716,0.1076259,-0.0000171,0. 0054018,0.1272102,0.0000447,0.0000494,0.0000786,0.1878004|Polar=101.89 83641,0.0077225,107.3163526,0.0349112,-0.0730125,13.0232708|HyperPolar =0.0221467,16.3806623,0.01233,45.2684621,-0.0129597,0.0064763,-0.02768 33,0.0001786,4.5575706,-0.0107487|PG=C01 [X(C8H8)]|NImag=0||0.66167355 ,0.14270923,0.80414221,0.00009705,-0.00043359,0.14675579,-0.23315176,0 .01304844,-0.00007423,0.66173873,-0.01302891,-0.06053692,-0.00001200,- 0.14294371,0.80454724,-0.00005445,-0.00000167,-0.06905425,0.00031824,- 0.00058188,0.14669964,-0.02886880,-0.02722225,0.00000787,-0.10860992,- 0.09100707,0.00005705,0.59147120,-0.01690420,-0.00134027,0.00000016,-0 .09139568,-0.19466764,0.00006461,-0.14396424,0.77787231,-0.00000058,-0 .00000455,0.00647580,0.00005743,0.00006558,-0.06841469,0.00028173,-0.0 0055746,0.13608969,0.00109609,0.00562468,-0.00000206,0.00975512,0.0114 8946,-0.00000803,-0.19234399,0.19071204,-0.00019934,0.62955999,-0.0017 5664,-0.00737072,0.00000198,0.00608561,-0.06316506,0.00005685,0.224521 54,-0.42557828,0.00037116,-0.13764925,0.74741330,0.00000312,0.00000495 ,-0.00375477,-0.00000338,0.00005865,0.00603450,-0.00022582,0.00035869, -0.05790907,0.00028951,-0.00053022,0.13563379,0.00975315,-0.01150239,0 .00000959,0.00109575,-0.00562453,0.00000660,-0.04801136,0.04610183,-0. 00005604,-0.26812428,-0.02180481,-0.00005646,0.62960037,-0.00609559,-0 .06316347,0.00005067,0.00175565,-0.00737003,0.00000360,0.02958245,0.00 401511,0.00001261,0.02183414,-0.06521755,0.00000667,0.13766530,0.74736 791,0.00000619,0.00004885,0.00603376,0.00000044,0.00000071,-0.00375492 ,-0.00004305,0.00001874,0.00613340,-0.00009041,-0.00000943,-0.06689203 ,0.00007425,-0.00042309,0.13563378,-0.10858070,0.09098490,-0.00008353, -0.02886322,0.02722602,-0.00003401,-0.00619567,-0.00277405,-0.00000031 ,-0.04802201,-0.02957490,0.00000307,-0.19240490,-0.22455491,0.00012441 ,0.59151429,0.09136919,-0.19467606,0.00013096,0.01690880,-0.00134764,0 .00001206,0.00277352,-0.01124348,0.00001018,-0.04609480,0.00402653,-0. 00001537,-0.19074308,-0.42551239,0.00021486,0.14399942,0.77778813,-0.0 0008366,0.00013026,-0.06841439,-0.00002688,0.00001644,0.00647650,-0.00 000465,0.00000797,0.00044750,0.00001579,-0.00000916,0.00613334,0.00009 839,0.00020252,-0.05790866,0.00005401,-0.00044078,0.13609351,0.0002877 0,-0.00140086,0.00000075,-0.02319679,-0.01465914,0.00000033,-0.2185201 0,0.00241555,-0.00006745,-0.02942415,0.01591898,-0.00002580,-0.0006795 0,0.00147978,-0.00000454,0.00051447,0.00010465,0.00000012,0.27147599,- 0.00075944,-0.00254015,0.00000272,-0.02767067,-0.00776102,0.00000141,0 .00175799,-0.03346075,-0.00000576,0.03002401,-0.00718500,0.00002187,0. 00125589,-0.00218545,0.00000878,-0.00002319,-0.00005155,0.,-0.00416971 ,0.05628624,0.00000023,0.00000241,0.00125047,0.00001058,0.00000604,0.0 0704150,-0.00006699,-0.00000537,-0.04169633,-0.00003678,0.00001657,0.0 0653514,-0.00000439,0.00000885,0.00842039,0.00000025,0.00000012,-0.000 03730,0.00009554,-0.00002823,0.02241511,0.00006289,0.00011946,-0.00000 002,-0.00117634,0.00109729,-0.00000447,0.00736862,0.01058641,-0.000007 77,-0.07299994,-0.07569064,0.00004789,-0.02870782,-0.02535298,0.000006 71,-0.00304273,0.00055294,-0.00000198,0.00054114,0.00086830,0.00000045 ,0.09851643,0.00014199,0.00014834,-0.00000016,0.00079784,-0.00203488,0 .00000859,-0.00354457,-0.04320256,0.00003725,-0.07569949,-0.18015910,0 .00008024,-0.01143063,-0.00303993,0.00000374,0.00048632,0.00013419,0.0 0000102,0.00076863,-0.00031079,-0.00000146,0.08811617,0.22791510,-0.00 000002,-0.00000015,-0.00012421,-0.00000427,0.00000872,0.00858671,0.000 00325,0.00004252,0.00598832,0.00004796,0.00008022,-0.04207824,-0.00000 423,-0.00000140,0.00709143,-0.00000192,0.00000105,0.00120834,0.0000005 3,-0.00000142,-0.00252856,-0.00004123,-0.00012811,0.02294404,-0.001176 63,-0.00109747,-0.00000271,0.00006287,-0.00011942,0.00000016,-0.003042 90,-0.00055248,-0.00000113,-0.02870249,0.02535672,-0.00003271,-0.07297 764,0.07567492,-0.00006982,0.00736751,-0.01059390,0.00000871,-0.000253 22,0.00043495,-0.00000029,-0.00067064,0.00033270,-0.00000053,0.0984906 4,-0.00079797,-0.00203451,0.00000797,-0.00014198,0.00014835,-0.0000002 6,-0.00048584,0.00013435,0.00000065,0.01143437,-0.00304532,0.00001204, 0.07568372,-0.18018119,0.00013453,0.00353708,-0.04320148,0.00003935,0. 00007268,0.00006824,-0.00000037,-0.00033249,0.00076467,-0.00000064,-0. 08809708,0.22794071,-0.00000297,0.00000777,0.00858630,0.00000022,-0.00 000026,-0.00012426,-0.00000115,0.00000061,0.00120833,-0.00002201,0.000 01712,0.00709148,-0.00006972,0.00013464,-0.04207804,-0.00000233,0.0000 3404,0.00598833,0.00000002,-0.00000024,-0.00043845,-0.00000002,-0.0000 0040,0.00009183,0.00009578,-0.00019083,0.02294405,-0.02318978,0.014660 89,-0.00002216,0.00028807,0.00140047,-0.00000138,0.00051445,-0.0001047 5,0.00000028,-0.00067989,-0.00148000,-0.00000215,-0.02943138,-0.015915 83,-0.00000078,-0.21852064,-0.00238692,-0.00006207,-0.00024369,-0.0000 5578,0.00000030,-0.00025330,-0.00007264,0.00000013,0.00054090,-0.00076 873,0.00000171,0.27147656,0.02767221,-0.00776716,0.00002139,0.00075917 ,-0.00254046,0.00000312,0.00002310,-0.00005156,0.00000002,-0.00125611, -0.00218503,0.00000773,-0.03002066,-0.00717818,-0.00000033,-0.00172954 ,-0.03346031,-0.00000699,0.00005583,0.00000199,-0.00000071,-0.00043490 ,0.00006831,-0.00000055,-0.00086846,-0.00031054,-0.00000203,0.00413806 ,0.05628356,-0.00003224,0.00001679,0.00704129,-0.00000091,0.00000349,0 .00125051,0.00000018,-0.00000013,-0.00003732,-0.00000246,0.00000771,0. 00842039,0.00001023,0.00000483,0.00653517,-0.00006257,-0.00000731,-0.0 4169633,0.00000022,-0.00000077,-0.00094907,0.00000039,-0.00000042,-0.0 0043845,0.00000179,-0.00000199,-0.00252862,0.00008679,-0.00002444,0.02 241549,-0.04235083,0.02439369,-0.00003834,-0.21277601,0.22442605,-0.00 024116,0.01054926,0.00492552,-0.00000230,0.00221418,-0.00441754,0.0000 0396,-0.00246541,-0.00036434,-0.00000067,-0.00318014,0.00139726,-0.000 00256,-0.00051055,-0.00105189,0.00000078,0.00019902,-0.00008665,0.0000 0022,0.00016340,-0.00018063,0.00000025,-0.00032431,0.00066594,-0.00000 055,0.54782489,0.03023191,0.00082823,0.00001563,0.22610356,-0.41527521 ,0.00037590,0.00537289,-0.06737391,0.00006106,-0.00729763,0.00063452,- 0.00000258,0.00280584,0.00173452,-0.00000022,0.00002868,-0.00181666,0. 00000199,-0.00063735,-0.00199340,0.00000105,0.00057019,-0.00003317,0., -0.00002977,0.00004023,-0.00000014,-0.00033794,0.00010080,-0.00000034, -0.18168434,0.71401699,-0.00004281,0.00001328,0.00485949,-0.00024284,0 .00037567,-0.05794136,-0.00000283,0.00006102,0.00650677,0.00000634,-0. 00000156,0.00082545,-0.00000324,-0.00000144,0.00008659,-0.00000169,0.0 0000262,0.00087976,0.00000049,0.00000084,-0.00042480,-0.00000028,-0.00 000018,-0.00025409,0.00000014,-0.00000021,-0.00013597,0.00000018,0.000 00009,-0.00015646,0.00031752,-0.00054714,0.12738803,-0.21273347,-0.224 19667,0.00010545,-0.04234511,-0.02438268,-0.00000062,-0.00317990,-0.00 139669,-0.00000048,-0.00246566,0.00036502,-0.00000124,0.00221595,0.004 41743,-0.00000292,0.01054534,-0.00493705,0.00000494,-0.00032433,-0.000 66580,0.00000048,0.00016341,0.00018059,-0.00000002,0.00019894,0.000086 64,0.00000010,-0.00050996,0.00105083,-0.00000081,-0.00604866,-0.003628 19,-0.00000041,0.54776198,-0.22587540,-0.41487694,0.00017509,-0.030217 77,0.00083616,-0.00000899,-0.00002824,-0.00181650,0.00000214,-0.002805 49,0.00173489,-0.00000236,0.00729759,0.00063387,0.00000290,-0.00538575 ,-0.06735519,0.00005291,0.00033799,0.00010080,-0.00000005,0.00002977,0 .00004021,-0.00000013,-0.00057017,-0.00003309,-0.00000032,0.00063649,- 0.00199237,0.00000136,0.00362757,-0.00280195,0.00000485,0.18144559,0.7 1361032,0.00010608,0.00017525,-0.05799149,0.00000412,-0.00000682,0.004 85578,-0.00000159,0.00000155,0.00087987,0.00000111,-0.00000112,0.00008 653,-0.00000490,0.00000180,0.00082559,0.00000523,0.00005280,0.00650196 ,-0.00000034,-0.00000048,-0.00015650,0.00000009,-0.00000007,-0.0001359 8,0.00000059,-0.00000019,-0.00025381,-0.00000051,0.00000158,-0.0004248 9,-0.00000608,0.00000163,0.00138613,0.00002895,-0.00034974,0.12744158, -0.00108208,0.00144773,-0.00000508,-0.02913693,0.01485094,-0.00002673, 0.00001330,0.00112679,0.00000070,-0.00017069,-0.00064475,0.00000046,-0 .00023249,-0.00001444,0.,-0.00014582,-0.00004902,0.00000022,0.00046229 ,0.00009316,-0.00000009,0.00017672,0.00016721,-0.00000023,-0.00006217, 0.00006434,-0.00000010,-0.00011980,0.00005577,-0.00000020,-0.22631692, 0.00137190,-0.00008129,0.00034176,0.00040031,-0.00000004,0.27180685,0. 00067699,-0.00194594,0.00000864,0.03091807,-0.00579802,0.00002263,0.00 107361,-0.00125304,-0.00000170,0.00004205,0.00012923,-0.00000012,0.000 06334,-0.00001724,-0.00000012,0.00040284,-0.00007295,-0.00000025,-0.00 012090,-0.00101021,0.00000117,-0.00003185,-0.00003358,0.00000034,-0.00 001245,-0.00000171,0.00000006,0.00007685,-0.00008780,0.00000032,-0.001 43839,-0.03399353,-0.00000594,-0.00025840,0.00007977,-0.00000051,-0.01 098832,0.04689172,-0.00000421,0.00000894,0.00841141,-0.00003956,0.0000 1569,0.00652807,0.00000067,-0.00000158,-0.00383493,-0.00000010,-0.0000 0043,-0.00005141,-0.00000006,-0.00000015,-0.00019528,-0.00000026,-0.00 000041,-0.00056657,0.00000011,0.00000125,0.00045996,-0.00000005,0.0000 0039,0.00038766,-0.00000004,0.00000008,0.00007522,-0.00000021,0.000000 32,0.00027412,-0.00007947,-0.00000445,-0.04078033,0.00000068,-0.000000 29,-0.00040191,0.00011583,-0.00002542,0.02128652,-0.00022758,0.0010282 2,0.00000040,0.00762537,0.01375072,-0.00001083,-0.00095535,0.00114252, -0.00000477,0.00031653,0.00054930,-0.00000023,0.00022310,-0.00020638,0 .00000011,-0.00004274,-0.00003232,-0.00000003,-0.00008681,-0.00001695, 0.00000002,-0.00009668,-0.00005923,0.00000035,-0.00001855,0.00003378,- 0.00000004,0.00007724,-0.00003542,0.00000009,-0.06538455,-0.07172973,0 .00005023,-0.00193524,0.00074005,-0.00000119,-0.01542961,-0.02050347,0 .00000673,0.07509731,0.00123336,-0.00097972,-0.00000153,-0.00209618,-0 .04210985,0.00003888,0.00124073,-0.00200784,0.00000918,-0.00014568,0.0 0001365,-0.00000024,0.00015023,-0.00002943,0.00000035,-0.00030961,0.00 004709,-0.00000007,0.00000838,0.00009332,-0.00000013,-0.00006124,-0.00 020839,-0.00000054,0.00004880,-0.00004667,0.00000006,0.00009764,0.0000 3559,-0.00000006,-0.06995704,-0.19345507,0.00009819,0.00051534,-0.0006 9279,0.00000083,-0.00757125,-0.00288128,0.00000634,0.07598756,0.241557 82,0.00000017,-0.00000157,-0.00331520,0.00000231,0.00004492,0.00672029 ,-0.00000479,0.00000899,0.00864095,0.00000038,0.00000006,-0.00020718,- 0.00000018,0.00000018,0.00032807,0.00000024,0.00000005,0.00008773,-0.0 0000004,-0.00000015,-0.00008134,0.00000031,-0.00000050,-0.00082215,-0. 00000005,0.00000006,0.00000793,-0.00000001,-0.00000012,-0.00008465,0.0 0004870,0.00009805,-0.04177723,-0.00000137,0.00000093,-0.00005901,-0.0 0000378,0.00000109,0.00867681,-0.00004136,-0.00015159,0.02129811,0.007 62144,-0.01375690,0.00001017,-0.00022697,-0.00102751,0.00000187,-0.000 04271,0.00003237,-0.00000007,0.00022311,0.00020629,-0.00000020,0.00031 646,-0.00054944,0.00000063,-0.00095595,-0.00114246,-0.00000268,0.00007 727,0.00003539,0.00000003,-0.00001854,-0.00003375,0.00000002,-0.000096 69,0.00005924,0.00000022,-0.00008688,0.00001693,-0.00000002,-0.0019349 5,-0.00073964,-0.00000010,-0.06536891,0.07171317,-0.00005718,0.0002227 4,0.00013543,-0.00000019,0.00061456,0.00051288,-0.00000023,0.07508133, 0.00209079,-0.04209528,0.00003524,-0.00123282,-0.00097841,-0.00000198, 0.00030957,0.00004693,0.00000013,-0.00015031,-0.00002939,0.00000019,0. 00014566,0.00001377,-0.00000010,-0.00124084,-0.00200747,0.00000694,-0. 00009768,0.00003560,-0.00000012,-0.00004882,-0.00004668,0.00000002,0.0 0006124,-0.00020844,-0.00000037,-0.00000832,0.00009333,-0.00000013,-0. 00051486,-0.00069287,0.00000013,0.06993946,-0.19347166,0.00012782,-0.0 0034600,-0.00002497,0.00000012,-0.00051288,0.00068870,-0.00000058,-0.0 7596682,0.24156182,-0.00000034,0.00003000,0.00671622,0.00000193,-0.000 00202,-0.00331483,-0.00000025,-0.00000001,0.00008762,0.,0.00000040,0.0 0032804,0.00000024,-0.00000037,-0.00020713,-0.00000289,0.00000739,0.00 864002,0.00000013,-0.00000007,-0.00008464,0.00000002,0.00000002,0.0000 0794,0.00000021,-0.00000047,-0.00082211,-0.00000002,-0.00000011,-0.000 08133,-0.00000053,0.00000002,-0.00005891,-0.00005623,0.00012719,-0.041 77489,0.00000021,0.00000033,0.00030919,0.00000052,-0.00000005,0.000278 20,0.00007149,-0.00017817,0.02130015,-0.02913288,-0.01484113,-0.000003 15,-0.00108256,-0.00144756,-0.00000258,-0.00014583,0.00004898,0.000000 12,-0.00023254,0.00001448,-0.00000002,-0.00017061,0.00064483,-0.000000 55,0.00001323,-0.00112618,0.00000234,-0.00011986,-0.00005576,-0.000000 11,-0.00006219,-0.00006435,0.,0.00017672,-0.00016729,0.00000004,0.0004 6227,-0.00009325,0.00000006,0.00034178,-0.00040054,0.00000058,-0.22631 596,-0.00134552,-0.00007434,-0.00032703,-0.00003562,0.00000013,0.00022 282,0.00034601,-0.00000030,-0.01542549,0.00757269,-0.00001450,0.271798 24,-0.03090896,-0.00579089,-0.00000317,-0.00067688,-0.00194589,0.00000 713,-0.00040292,-0.00007285,-0.00000050,-0.00006329,-0.00001723,-0.000 00014,-0.00004201,0.00012911,-0.00000016,-0.00107275,-0.00125077,-0.00 000216,-0.00007683,-0.00008779,0.00000024,0.00001246,-0.00000169,0.000 00006,0.00003181,-0.00003354,0.00000030,0.00012049,-0.00101008,0.00000 111,0.00025839,0.00007988,-0.00000022,0.00146582,-0.03399616,-0.000004 34,0.00003569,0.00001977,-0.00000041,-0.00013553,-0.00002506,0.0000001 8,0.02050459,-0.00288493,0.00001591,0.01095013,0.04688833,0.00000846,0 .00000302,0.00652374,-0.00000320,0.00000707,0.00841076,0.00000039,-0.0 0000033,-0.00056646,0.00000009,-0.00000015,-0.00019527,-0.00000009,0.0 0000010,-0.00005144,0.00000230,-0.00000227,-0.00383428,-0.00000009,0.0 0000025,0.00027413,-0.00000006,0.00000004,0.00007521,-0.00000010,0.000 00027,0.00038758,-0.00000008,0.00000103,0.00045985,0.00000024,-0.00000 046,-0.00040206,-0.00007651,-0.00000549,-0.04077795,0.00000011,-0.0000 0050,-0.00057966,0.,0.00000038,0.00030921,-0.00002376,0.00001085,0.008 67699,0.00009229,-0.00001382,0.02128853||0.00003722,0.00004527,-0.0000 0071,0.00006930,-0.00008316,0.00000135,-0.00000527,-0.00000202,0.00000 007,0.00000463,-0.00001098,-0.00000024,-0.00000534,-0.00000926,0.00000 014,0.00000573,0.00001941,-0.00000121,0.00000192,0.00000213,0.00000013 ,0.00000109,-0.00000028,0.00000008,-0.00000091,-0.00000005,-0.00000001 ,-0.00000258,0.00000342,0.00000010,-0.00004826,0.00008373,-0.00000562, -0.00004580,-0.00006564,0.00000745,-0.00000942,0.00000849,0.00000217,- 0.00000450,0.00000987,0.00000172,0.00000379,-0.00000281,-0.00000347,-0 .00000161,0.00000189,-0.00000193|||@ SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 11:39:02 2017.