Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4468. 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 20-Nov-2017 ****************************************** %nprocshared=6 Will use up to 6 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\xylylene_min_pm6_2.ch k 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 -0.08258 -1.38834 -0.27306 C -0.84055 -0.22294 -0.39367 C -2.22754 -0.30294 -0.51766 C -2.79202 -1.54699 -0.91983 H 0.938 -1.3407 0.13368 H -0.34408 0.75828 -0.39043 H -2.82519 0.61535 -0.61275 H -3.85987 -1.60942 -1.17464 C -0.6194 -2.61329 -0.66874 C -2.03424 -2.71185 -0.79976 C -2.29707 -4.17976 -1.03051 C -0.13418 -3.95052 -0.56543 H 0.90948 -4.13068 -0.41307 H -1.47776 -4.85963 -1.13738 H -3.30273 -4.54076 -1.08726 H -0.81383 -4.77354 -0.64028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3954 estimate D2E/DX2 ! ! R2 R(1,5) 1.0997 estimate D2E/DX2 ! ! R3 R(1,9) 1.3947 estimate D2E/DX2 ! ! R4 R(2,3) 1.3948 estimate D2E/DX2 ! ! R5 R(2,6) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.4241 estimate D2E/DX2 ! ! R7 R(3,7) 1.0998 estimate D2E/DX2 ! ! R8 R(4,8) 1.0996 estimate D2E/DX2 ! ! R9 R(4,10) 1.3948 estimate D2E/DX2 ! ! R10 R(9,10) 1.4243 estimate D2E/DX2 ! ! R11 R(9,12) 1.4263 estimate D2E/DX2 ! ! R12 R(10,11) 1.509 estimate D2E/DX2 ! ! R13 R(11,14) 1.07 estimate D2E/DX2 ! ! R14 R(11,15) 1.07 estimate D2E/DX2 ! ! R15 R(12,13) 1.07 estimate D2E/DX2 ! ! R16 R(12,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.993 estimate D2E/DX2 ! ! A2 A(2,1,9) 119.9942 estimate D2E/DX2 ! ! A3 A(5,1,9) 120.0128 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.994 estimate D2E/DX2 ! ! A5 A(1,2,6) 119.9811 estimate D2E/DX2 ! ! A6 A(3,2,6) 120.0249 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.9931 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.0113 estimate D2E/DX2 ! ! A9 A(4,3,7) 119.3146 estimate D2E/DX2 ! ! A10 A(3,4,8) 119.9984 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.3333 estimate D2E/DX2 ! ! A12 A(8,4,10) 120.008 estimate D2E/DX2 ! ! A13 A(1,9,10) 117.9828 estimate D2E/DX2 ! ! A14 A(1,9,12) 132.2176 estimate D2E/DX2 ! ! A15 A(10,9,12) 106.2434 estimate D2E/DX2 ! ! A16 A(4,10,9) 119.3272 estimate D2E/DX2 ! ! A17 A(4,10,11) 134.7972 estimate D2E/DX2 ! ! A18 A(9,10,11) 104.7377 estimate D2E/DX2 ! ! A19 A(10,11,14) 120.0 estimate D2E/DX2 ! ! A20 A(10,11,15) 120.0 estimate D2E/DX2 ! ! A21 A(14,11,15) 120.0 estimate D2E/DX2 ! ! A22 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A23 A(9,12,16) 120.0 estimate D2E/DX2 ! ! A24 A(13,12,16) 120.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -160.7887 estimate D2E/DX2 ! ! D2 D(5,1,2,6) 19.1808 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 19.23 estimate D2E/DX2 ! ! D4 D(9,1,2,6) -160.8006 estimate D2E/DX2 ! ! D5 D(2,1,9,10) -18.7375 estimate D2E/DX2 ! ! D6 D(2,1,9,12) -174.2111 estimate D2E/DX2 ! ! D7 D(5,1,9,10) 161.2812 estimate D2E/DX2 ! ! D8 D(5,1,9,12) 5.8076 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -18.6727 estimate D2E/DX2 ! ! D10 D(1,2,3,7) -179.9995 estimate D2E/DX2 ! ! D11 D(6,2,3,4) 161.3579 estimate D2E/DX2 ! ! D12 D(6,2,3,7) 0.0311 estimate D2E/DX2 ! ! D13 D(2,3,4,8) -170.7892 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 18.5213 estimate D2E/DX2 ! ! D15 D(7,3,4,8) -9.3288 estimate D2E/DX2 ! ! D16 D(7,3,4,10) 179.9817 estimate D2E/DX2 ! ! D17 D(3,4,10,9) -18.6557 estimate D2E/DX2 ! ! D18 D(3,4,10,11) 175.6394 estimate D2E/DX2 ! ! D19 D(8,4,10,9) 170.6558 estimate D2E/DX2 ! ! D20 D(8,4,10,11) 4.9509 estimate D2E/DX2 ! ! D21 D(1,9,10,4) 18.5844 estimate D2E/DX2 ! ! D22 D(1,9,10,11) -171.8537 estimate D2E/DX2 ! ! D23 D(12,9,10,4) 179.9086 estimate D2E/DX2 ! ! D24 D(12,9,10,11) -10.5295 estimate D2E/DX2 ! ! D25 D(1,9,12,13) -19.6815 estimate D2E/DX2 ! ! D26 D(1,9,12,16) 160.3185 estimate D2E/DX2 ! ! D27 D(10,9,12,13) -177.2349 estimate D2E/DX2 ! ! D28 D(10,9,12,16) 2.7651 estimate D2E/DX2 ! ! D29 D(4,10,11,14) 162.3862 estimate D2E/DX2 ! ! D30 D(4,10,11,15) -17.6138 estimate D2E/DX2 ! ! D31 D(9,10,11,14) -4.7523 estimate D2E/DX2 ! ! D32 D(9,10,11,15) 175.2477 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082584 -1.388343 -0.273056 2 6 0 -0.840546 -0.222941 -0.393673 3 6 0 -2.227545 -0.302945 -0.517659 4 6 0 -2.792024 -1.546986 -0.919828 5 1 0 0.938000 -1.340699 0.133682 6 1 0 -0.344076 0.758284 -0.390429 7 1 0 -2.825186 0.615346 -0.612745 8 1 0 -3.859873 -1.609420 -1.174639 9 6 0 -0.619398 -2.613285 -0.668742 10 6 0 -2.034242 -2.711846 -0.799757 11 6 0 -2.297067 -4.179761 -1.030510 12 6 0 -0.134180 -3.950519 -0.565429 13 1 0 0.909481 -4.130683 -0.413071 14 1 0 -1.477765 -4.859630 -1.137384 15 1 0 -3.302732 -4.540755 -1.087257 16 1 0 -0.813832 -4.773544 -0.640281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395427 0.000000 3 C 2.416356 1.394825 0.000000 4 C 2.790080 2.416236 1.424084 0.000000 5 H 1.099680 2.165806 3.394385 3.881432 0.000000 6 H 2.165678 1.099680 2.165606 3.403965 2.514785 7 H 3.413506 2.165528 1.099761 2.184280 4.306371 8 H 3.889684 3.412999 2.191574 1.099604 4.980311 9 C 1.394712 2.416260 2.818977 2.433175 2.165375 10 C 2.416205 2.790065 2.433054 1.394829 3.403759 11 C 3.642759 4.264204 3.911208 2.681181 4.458842 12 C 2.579320 3.797800 4.205859 3.600930 2.906800 13 H 2.919628 4.281754 4.950095 4.542403 2.843196 14 H 3.839717 4.738991 4.659357 3.570464 4.453583 15 H 4.579300 5.018659 4.409026 3.041629 5.451134 16 H 3.482696 4.557359 4.690403 3.795005 3.930949 6 7 8 9 10 6 H 0.000000 7 H 2.495147 0.000000 8 H 4.310665 2.517118 0.000000 9 C 3.394222 3.910587 3.429921 0.000000 10 C 3.881496 3.425021 2.165365 1.424311 0.000000 11 C 5.348660 4.842157 3.011609 2.323638 1.509005 12 C 4.716726 5.300082 4.442147 1.426290 2.280231 13 H 5.047169 6.042548 5.448255 2.169178 3.290612 14 H 5.779632 5.662698 4.029850 2.449996 2.244244 15 H 6.108931 5.199865 2.985091 3.330252 2.244244 16 H 5.557357 5.752081 4.424431 2.169178 2.401132 11 12 13 14 15 11 C 0.000000 12 C 2.224170 0.000000 13 H 3.265821 1.070000 0.000000 14 H 1.070000 1.720127 2.599025 0.000000 15 H 1.070000 3.265028 4.285490 1.853294 0.000000 16 H 1.644641 1.070000 1.853294 0.833864 2.539410 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 -0.708943 -1.382494 -0.045404 2 6 0 -1.913542 -0.683720 0.043328 3 6 0 -1.927938 0.702953 -0.106561 4 6 0 -0.700143 1.405700 0.056786 5 1 0 -0.714163 -2.464001 -0.244434 6 1 0 -2.851261 -1.226666 0.230919 7 1 0 -2.877140 1.253956 -0.036675 8 1 0 -0.696773 2.504564 0.096977 9 6 0 0.501407 -0.709195 0.118738 10 6 0 0.503951 0.707180 -0.031392 11 6 0 1.962233 1.093889 -0.000306 12 6 0 1.857654 -1.127718 -0.021745 13 1 0 2.102237 -2.168915 0.009684 14 1 0 2.708524 0.351776 0.192620 15 1 0 2.249977 2.110207 -0.171189 16 1 0 2.630524 -0.400496 -0.158565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0261352 2.1399632 1.4021154 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 188.8738324015 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) = 0.291058943254 A.U. after 17 cycles NFock= 16 Conv=0.85D-08 -V/T= 1.0117 ********************************************************************** 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 -- -1.12025 -1.05527 -0.95289 -0.89685 -0.83495 Alpha occ. eigenvalues -- -0.76407 -0.70692 -0.65248 -0.60927 -0.56624 Alpha occ. eigenvalues -- -0.54631 -0.51662 -0.50692 -0.48726 -0.45440 Alpha occ. eigenvalues -- -0.42939 -0.40467 -0.37720 -0.36578 -0.28646 Alpha virt. eigenvalues -- -0.05300 0.02547 0.03178 0.09462 0.14140 Alpha virt. eigenvalues -- 0.15381 0.16487 0.17506 0.18104 0.18386 Alpha virt. eigenvalues -- 0.19050 0.19948 0.20625 0.21274 0.21848 Alpha virt. eigenvalues -- 0.22342 0.22523 0.23386 0.23809 0.27371 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154946 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.147865 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.121924 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167638 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845525 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849365 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852631 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846052 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.971106 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.954623 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.406538 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.411524 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 H 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 10 C 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 0.855930 0.000000 0.000000 0.000000 14 H 0.000000 0.786050 0.000000 0.000000 15 H 0.000000 0.000000 0.856200 0.000000 16 H 0.000000 0.000000 0.000000 0.772081 Mulliken charges: 1 1 C -0.154946 2 C -0.147865 3 C -0.121924 4 C -0.167638 5 H 0.154475 6 H 0.150635 7 H 0.147369 8 H 0.153948 9 C 0.028894 10 C 0.045377 11 C -0.406538 12 C -0.411524 13 H 0.144070 14 H 0.213950 15 H 0.143800 16 H 0.227919 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000471 2 C 0.002770 3 C 0.025445 4 C -0.013691 9 C 0.028894 10 C 0.045377 11 C -0.048788 12 C -0.039535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3011 Y= -0.0432 Z= 0.0449 Tot= 0.3075 N-N= 1.888738324015D+02 E-N=-3.273126304751D+02 KE=-2.478452290518D+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 0.021248830 0.059826085 -0.001937305 2 6 0.051729875 -0.016512717 0.018663324 3 6 -0.052922954 -0.041129171 -0.054677703 4 6 -0.022956928 0.061562970 0.034016114 5 1 -0.001790818 0.000629139 -0.008602810 6 1 -0.002802113 -0.004409130 0.007869888 7 1 0.001466978 -0.006129093 0.006479344 8 1 0.006024061 0.000989562 0.001276866 9 6 0.026330860 -0.099569288 0.033937912 10 6 -0.026239628 -0.138486229 -0.047664317 11 6 -0.121464657 0.142937265 -0.010028045 12 6 0.107191100 0.118969641 0.027944964 13 1 0.002334554 -0.002881483 -0.002014775 14 1 -0.129195195 -0.050182824 -0.099871535 15 1 0.001076494 0.000807425 0.001171344 16 1 0.139969540 -0.026422152 0.093436734 ------------------------------------------------------------------- Cartesian Forces: Max 0.142937265 RMS 0.060278520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.570835976 RMS 0.142412332 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 --- 0.00647 0.00647 0.01661 0.01741 0.01741 Eigenvalues --- 0.01936 0.02011 0.02081 0.02153 0.02155 Eigenvalues --- 0.02192 0.02201 0.02291 0.15146 0.15811 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21180 0.21377 0.22875 0.23677 Eigenvalues --- 0.24533 0.31451 0.33709 0.33718 0.33718 Eigenvalues --- 0.33726 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.39450 0.40381 0.41527 0.43651 0.45130 Eigenvalues --- 0.46313 0.46442 RFO step: Lambda=-1.09396404D+00 EMin= 6.46823686D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.348 Iteration 1 RMS(Cart)= 0.17387833 RMS(Int)= 0.00898443 Iteration 2 RMS(Cart)= 0.01347193 RMS(Int)= 0.00037083 Iteration 3 RMS(Cart)= 0.00011054 RMS(Int)= 0.00036882 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00036882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63697 -0.05798 0.00000 -0.01349 -0.01350 2.62348 R2 2.07809 -0.00482 0.00000 -0.00117 -0.00117 2.07692 R3 2.63562 0.07036 0.00000 0.01624 0.01619 2.65182 R4 2.63584 -0.02594 0.00000 -0.00641 -0.00641 2.62943 R5 2.07809 -0.00518 0.00000 -0.00126 -0.00126 2.07684 R6 2.69113 -0.08042 0.00000 -0.01906 -0.01901 2.67212 R7 2.07825 -0.00648 0.00000 -0.00157 -0.00157 2.07667 R8 2.07795 -0.00620 0.00000 -0.00151 -0.00151 2.07644 R9 2.63584 0.06269 0.00000 0.01453 0.01454 2.65039 R10 2.69156 0.38539 0.00000 0.08926 0.08925 2.78081 R11 2.69530 0.00946 0.00000 0.00218 0.00218 2.69748 R12 2.85161 -0.03092 0.00000 -0.00763 -0.00763 2.84398 R13 2.02201 -0.05706 0.00000 -0.01353 -0.01353 2.00848 R14 2.02201 -0.00135 0.00000 -0.00032 -0.00032 2.02169 R15 2.02201 0.00248 0.00000 0.00059 0.00059 2.02259 R16 2.02201 -0.07512 0.00000 -0.01781 -0.01781 2.00420 A1 2.09427 -0.04327 0.00000 -0.01176 -0.01169 2.08258 A2 2.09429 0.08693 0.00000 0.02363 0.02347 2.11776 A3 2.09462 -0.04366 0.00000 -0.01187 -0.01180 2.08282 A4 2.09429 0.01469 0.00000 0.00167 0.00155 2.09584 A5 2.09407 -0.00764 0.00000 -0.00092 -0.00086 2.09321 A6 2.09483 -0.00704 0.00000 -0.00075 -0.00069 2.09414 A7 2.05937 0.01688 0.00000 0.00230 0.00220 2.06157 A8 2.09459 -0.00830 0.00000 -0.00113 -0.00106 2.09353 A9 2.08243 -0.00461 0.00000 -0.00027 -0.00027 2.08217 A10 2.09437 -0.05034 0.00000 -0.01339 -0.01338 2.08099 A11 2.08276 0.09457 0.00000 0.02564 0.02563 2.10839 A12 2.09453 -0.04638 0.00000 -0.01267 -0.01265 2.08189 A13 2.05919 -0.10105 0.00000 -0.02467 -0.02422 2.03497 A14 2.30763 -0.43735 0.00000 -0.11592 -0.11579 2.19185 A15 1.85430 0.53000 0.00000 0.13854 0.13865 1.99295 A16 2.08265 -0.10585 0.00000 -0.02640 -0.02626 2.05639 A17 2.35266 -0.46952 0.00000 -0.12296 -0.12290 2.22976 A18 1.82802 0.57084 0.00000 0.14815 0.14820 1.97621 A19 2.09440 0.17957 0.00000 0.04978 0.04970 2.14409 A20 2.09440 -0.09034 0.00000 -0.02505 -0.02513 2.06926 A21 2.09440 -0.08922 0.00000 -0.02474 -0.02482 2.06957 A22 2.09440 -0.08755 0.00000 -0.02427 -0.02432 2.07007 A23 2.09440 0.18003 0.00000 0.04991 0.04986 2.14426 A24 2.09440 -0.09248 0.00000 -0.02564 -0.02569 2.06870 D1 -2.80629 -0.03042 0.00000 -0.00747 -0.00758 -2.81387 D2 0.33477 -0.01670 0.00000 -0.00426 -0.00436 0.33041 D3 0.33563 -0.00509 0.00000 -0.00161 -0.00179 0.33383 D4 -2.80650 0.00863 0.00000 0.00159 0.00143 -2.80507 D5 -0.32703 0.01087 0.00000 0.00456 0.00508 -0.32195 D6 -3.04056 -0.09541 0.00000 -0.02388 -0.02447 -3.06502 D7 2.81489 0.03621 0.00000 0.01042 0.01087 2.82576 D8 0.10136 -0.07007 0.00000 -0.01802 -0.01868 0.08269 D9 -0.32590 0.02312 0.00000 0.00560 0.00544 -0.32046 D10 -3.14158 0.01047 0.00000 0.00258 0.00250 -3.13908 D11 2.81623 0.00940 0.00000 0.00239 0.00222 2.81845 D12 0.00054 -0.00325 0.00000 -0.00063 -0.00072 -0.00018 D13 -2.98083 -0.01116 0.00000 -0.00195 -0.00195 -2.98278 D14 0.32326 0.00817 0.00000 0.00208 0.00202 0.32528 D15 -0.16282 0.00066 0.00000 0.00088 0.00082 -0.16200 D16 3.14127 0.01999 0.00000 0.00491 0.00479 -3.13712 D17 -0.32560 -0.00012 0.00000 0.00159 0.00208 -0.32352 D18 3.06549 -0.05709 0.00000 -0.01308 -0.01349 3.05199 D19 2.97851 0.01959 0.00000 0.00569 0.00612 2.98462 D20 0.08641 -0.03738 0.00000 -0.00898 -0.00946 0.07695 D21 0.32436 -0.03147 0.00000 -0.01096 -0.01161 0.31275 D22 -2.99941 -0.10383 0.00000 -0.03003 -0.03021 -3.02962 D23 3.14000 -0.13906 0.00000 -0.03909 -0.03892 3.10107 D24 -0.18377 -0.21142 0.00000 -0.05815 -0.05752 -0.24129 D25 -0.34351 0.00303 0.00000 0.00117 0.00012 -0.34339 D26 2.79809 -0.05809 0.00000 -0.01795 -0.01900 2.77909 D27 -3.09333 -0.00722 0.00000 -0.00248 -0.00143 -3.09476 D28 0.04826 -0.06834 0.00000 -0.02160 -0.02055 0.02771 D29 2.83417 -0.07797 0.00000 -0.02471 -0.02538 2.80879 D30 -0.30742 0.00069 0.00000 0.00014 -0.00054 -0.30795 D31 -0.08294 -0.08115 0.00000 -0.02557 -0.02488 -0.10783 D32 3.05865 -0.00250 0.00000 -0.00072 -0.00004 3.05861 Item Value Threshold Converged? Maximum Force 0.570836 0.000450 NO RMS Force 0.142412 0.000300 NO Maximum Displacement 0.717784 0.001800 NO RMS Displacement 0.180016 0.001200 NO Predicted change in Energy=-3.684993D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082327 -1.407907 -0.273277 2 6 0 -0.842522 -0.252238 -0.391027 3 6 0 -2.225214 -0.337222 -0.521539 4 6 0 -2.781989 -1.573440 -0.923076 5 1 0 0.936830 -1.342711 0.132930 6 1 0 -0.350896 0.730657 -0.383640 7 1 0 -2.824626 0.578879 -0.616971 8 1 0 -3.849707 -1.623627 -1.177702 9 6 0 -0.586129 -2.656386 -0.669101 10 6 0 -2.047040 -2.762626 -0.810115 11 6 0 -2.516222 -4.165640 -1.086422 12 6 0 0.078543 -3.909311 -0.507907 13 1 0 1.137931 -3.911520 -0.355405 14 1 0 -1.847716 -4.972591 -1.264072 15 1 0 -3.568487 -4.354261 -1.127653 16 1 0 -0.433997 -4.837782 -0.515801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388284 0.000000 3 C 2.408311 1.391435 0.000000 4 C 2.781692 2.406280 1.414025 0.000000 5 H 1.099061 2.151686 3.381990 3.872724 0.000000 6 H 2.158186 1.099015 2.161584 3.392648 2.494782 7 H 3.403770 2.161144 1.098929 2.174395 4.289920 8 H 3.880422 3.397459 2.173561 1.098807 4.970675 9 C 1.403280 2.433720 2.843747 2.461519 2.165272 10 C 2.446131 2.815767 2.449001 1.402524 3.436419 11 C 3.766981 4.312721 3.880794 2.610903 4.623777 12 C 2.517529 3.773089 4.250565 3.716355 2.781145 13 H 2.786370 4.160986 4.910596 4.599417 2.622536 14 H 4.099420 4.904523 4.709618 3.541661 4.783444 15 H 4.643735 4.979969 4.278827 2.897136 5.563846 16 H 3.456376 4.605396 4.843917 4.041642 3.809927 6 7 8 9 10 6 H 0.000000 7 H 2.489341 0.000000 8 H 4.291254 2.493239 0.000000 9 C 3.407181 3.934530 3.460666 0.000000 10 C 3.906637 3.436219 2.163804 1.471541 0.000000 11 C 5.399654 4.777652 2.871993 2.485410 1.504967 12 C 4.661455 5.346413 4.593923 1.427443 2.433992 13 H 4.875163 5.994494 5.548618 2.155493 3.416249 14 H 5.961767 5.673791 3.902689 2.703774 2.264895 15 H 6.063236 5.014977 2.745533 3.462297 2.224620 16 H 5.570627 5.921618 4.736664 2.192061 2.644769 11 12 13 14 15 11 C 0.000000 12 C 2.670803 0.000000 13 H 3.735211 1.070311 0.000000 14 H 1.062840 2.326547 3.296306 0.000000 15 H 1.069831 3.725975 4.789859 1.833574 0.000000 16 H 2.261205 1.060575 1.831569 1.605206 3.230044 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 -0.714475 -1.374725 -0.038852 2 6 0 -1.903786 -0.663333 0.043567 3 6 0 -1.900980 0.719912 -0.107160 4 6 0 -0.674422 1.405186 0.052274 5 1 0 -0.746528 -2.456567 -0.229969 6 1 0 -2.848091 -1.193547 0.230632 7 1 0 -2.843349 1.281126 -0.039163 8 1 0 -0.673978 2.503427 0.087532 9 6 0 0.527334 -0.741834 0.124108 10 6 0 0.546920 0.721084 -0.033750 11 6 0 1.934056 1.303633 0.003871 12 6 0 1.803011 -1.363750 -0.029060 13 1 0 1.863118 -2.430823 0.028452 14 1 0 2.796786 0.724267 0.226717 15 1 0 2.054225 2.350684 -0.179929 16 1 0 2.691866 -0.815610 -0.214257 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5514044 2.1957528 1.3617095 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 186.7060957099 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\xylylene_min_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.001470 -0.000438 0.004243 Ang= 0.52 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) = 0.155533146375 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 1.0063 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 0.017353202 0.054811434 -0.003906908 2 6 0.054029351 -0.013315495 0.018186509 3 6 -0.054843920 -0.037208064 -0.053132731 4 6 -0.020086143 0.056414928 0.034100900 5 1 -0.000869371 0.000134236 -0.008137897 6 1 -0.002538022 -0.003595820 0.007900516 7 1 0.001081086 -0.005169973 0.006414533 8 1 0.004860246 0.000129016 0.000666002 9 6 0.001541317 -0.104692456 0.035169355 10 6 -0.006351247 -0.137617132 -0.048794410 11 6 0.006407512 0.123370118 0.017535222 12 6 -0.006327341 0.080644208 -0.005026042 13 1 0.002308501 -0.004104516 0.000505094 14 1 -0.000603739 -0.001924938 0.002653535 15 1 0.001219303 -0.000406332 -0.001186673 16 1 0.002819266 -0.007469215 -0.002947007 ------------------------------------------------------------------- Cartesian Forces: Max 0.137617132 RMS 0.039465225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.118517358 RMS 0.021746309 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= -1.36D-01 DEPred=-3.68D-01 R= 3.68D-01 Trust test= 3.68D-01 RLast= 3.15D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00648 0.00656 0.01648 0.01742 0.01753 Eigenvalues --- 0.01948 0.02030 0.02082 0.02153 0.02155 Eigenvalues --- 0.02189 0.02198 0.02286 0.15163 0.15813 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16412 0.21394 0.21532 0.23411 0.24200 Eigenvalues --- 0.31075 0.33707 0.33716 0.33718 0.33725 Eigenvalues --- 0.36304 0.37230 0.37230 0.37230 0.37553 Eigenvalues --- 0.40071 0.41387 0.43616 0.45127 0.46143 Eigenvalues --- 0.46438 3.60835 RFO step: Lambda=-1.54574158D-01 EMin= 6.47811098D-03 Quartic linear search produced a step of 0.75086. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.14843330 RMS(Int)= 0.01102257 Iteration 2 RMS(Cart)= 0.01750190 RMS(Int)= 0.00121097 Iteration 3 RMS(Cart)= 0.00010085 RMS(Int)= 0.00120927 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00120927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62348 -0.02361 -0.01014 -0.02804 -0.03833 2.58515 R2 2.07692 -0.00381 -0.00088 -0.00677 -0.00765 2.06928 R3 2.65182 0.03824 0.01216 0.05045 0.06274 2.71456 R4 2.62943 0.04167 -0.00481 0.06953 0.06490 2.69433 R5 2.07684 -0.00430 -0.00094 -0.00769 -0.00863 2.06820 R6 2.67212 -0.04615 -0.01427 -0.06734 -0.08175 2.59037 R7 2.07667 -0.00546 -0.00118 -0.00978 -0.01096 2.06571 R8 2.07644 -0.00488 -0.00113 -0.00868 -0.00981 2.06663 R9 2.65039 0.02934 0.01092 0.03623 0.04729 2.69768 R10 2.78081 0.03028 0.06701 -0.01287 0.05397 2.83478 R11 2.69748 -0.06203 0.00164 -0.10815 -0.10652 2.59096 R12 2.84398 -0.11852 -0.00573 -0.24219 -0.24792 2.59606 R13 2.00848 0.00064 -0.01016 0.01082 0.00066 2.00914 R14 2.02169 -0.00108 -0.00024 -0.00178 -0.00202 2.01967 R15 2.02259 0.00237 0.00044 0.00398 0.00442 2.02701 R16 2.00420 0.00520 -0.01337 0.02234 0.00897 2.01317 A1 2.08258 0.00084 -0.00878 0.00632 -0.00256 2.08002 A2 2.11776 -0.00032 0.01762 -0.00836 0.00945 2.12721 A3 2.08282 -0.00052 -0.00886 0.00209 -0.00687 2.07595 A4 2.09584 0.00288 0.00116 0.00102 0.00158 2.09742 A5 2.09321 -0.00160 -0.00065 -0.00097 -0.00132 2.09188 A6 2.09414 -0.00129 -0.00052 -0.00007 -0.00029 2.09384 A7 2.06157 0.00943 0.00165 0.01735 0.01806 2.07964 A8 2.09353 -0.00241 -0.00079 0.00035 -0.00069 2.09284 A9 2.08217 -0.00400 -0.00020 -0.00371 -0.00409 2.07808 A10 2.08099 -0.00200 -0.01004 0.00417 -0.00585 2.07514 A11 2.10839 0.00397 0.01924 -0.00272 0.01670 2.12509 A12 2.08189 -0.00169 -0.00950 0.00204 -0.00774 2.07415 A13 2.03497 -0.00885 -0.01818 0.00393 -0.01439 2.02059 A14 2.19185 -0.03174 -0.08694 -0.01499 -0.10342 2.08842 A15 1.99295 0.04340 0.10411 0.02949 0.13489 2.12784 A16 2.05639 -0.00305 -0.01972 0.01291 -0.00715 2.04924 A17 2.22976 -0.04159 -0.09228 -0.03037 -0.12311 2.10665 A18 1.97621 0.04543 0.11128 0.02308 0.13519 2.11140 A19 2.14409 0.00128 0.03732 -0.02039 0.01686 2.16095 A20 2.06926 0.00022 -0.01887 0.01299 -0.00596 2.06330 A21 2.06957 -0.00147 -0.01864 0.00758 -0.01114 2.05843 A22 2.07007 0.00180 -0.01826 0.01754 -0.00076 2.06931 A23 2.14426 0.00475 0.03744 -0.00962 0.02778 2.17204 A24 2.06870 -0.00650 -0.01929 -0.00761 -0.02694 2.04176 D1 -2.81387 -0.01018 -0.00569 -0.03561 -0.03980 -2.85368 D2 0.33041 -0.00775 -0.00327 -0.03050 -0.03295 0.29746 D3 0.33383 -0.00908 -0.00135 -0.04390 -0.04491 0.28893 D4 -2.80507 -0.00665 0.00107 -0.03879 -0.03805 -2.84312 D5 -0.32195 0.00576 0.00382 0.04263 0.04773 -0.27421 D6 -3.06502 -0.01281 -0.01837 -0.01977 -0.03480 -3.09983 D7 2.82576 0.00685 0.00816 0.03432 0.04263 2.86839 D8 0.08269 -0.01172 -0.01402 -0.02807 -0.03991 0.04278 D9 -0.32046 0.00718 0.00409 0.03368 0.03715 -0.28331 D10 -3.13908 -0.00238 0.00188 -0.01336 -0.01172 3.13238 D11 2.81845 0.00474 0.00167 0.02857 0.03028 2.84873 D12 -0.00018 -0.00481 -0.00054 -0.01848 -0.01858 -0.01877 D13 -2.98278 -0.00632 -0.00146 -0.01865 -0.01891 -3.00170 D14 0.32528 -0.00808 0.00152 -0.04302 -0.04145 0.28383 D15 -0.16200 0.00345 0.00062 0.02882 0.03014 -0.13186 D16 -3.13712 0.00169 0.00360 0.00445 0.00760 -3.12952 D17 -0.32352 0.00513 0.00156 0.04424 0.04728 -0.27625 D18 3.05199 -0.00564 -0.01013 0.00950 0.00208 3.05407 D19 2.98462 0.00340 0.00459 0.01966 0.02458 3.00920 D20 0.07695 -0.00737 -0.00710 -0.01508 -0.02062 0.05634 D21 0.31275 -0.00718 -0.00872 -0.04523 -0.05510 0.25765 D22 -3.02962 -0.00850 -0.02268 -0.02236 -0.04360 -3.07322 D23 3.10107 -0.00648 -0.02923 0.00058 -0.02560 3.07548 D24 -0.24129 -0.00780 -0.04319 0.02345 -0.01409 -0.25539 D25 -0.34339 0.00406 0.00009 0.02767 0.02615 -0.31724 D26 2.77909 0.00734 -0.01427 0.04695 0.03107 2.81016 D27 -3.09476 -0.00424 -0.00108 -0.02864 -0.02810 -3.12287 D28 0.02771 -0.00096 -0.01543 -0.00936 -0.02318 0.00453 D29 2.80879 0.00528 -0.01906 0.03076 0.01030 2.81909 D30 -0.30795 0.00371 -0.00040 0.02212 0.02032 -0.28764 D31 -0.10783 -0.00023 -0.01868 -0.00190 -0.01919 -0.12702 D32 3.05861 -0.00180 -0.00003 -0.01054 -0.00917 3.04944 Item Value Threshold Converged? Maximum Force 0.118517 0.000450 NO RMS Force 0.021746 0.000300 NO Maximum Displacement 0.542216 0.001800 NO RMS Displacement 0.144870 0.001200 NO Predicted change in Energy=-3.624198D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070562 -1.449616 -0.270740 2 6 0 -0.833322 -0.320199 -0.389242 3 6 0 -2.245621 -0.423430 -0.555370 4 6 0 -2.788052 -1.625875 -0.928049 5 1 0 0.948107 -1.366995 0.122378 6 1 0 -0.356194 0.664478 -0.365305 7 1 0 -2.852030 0.482037 -0.640971 8 1 0 -3.850645 -1.669990 -1.182888 9 6 0 -0.567025 -2.743501 -0.648720 10 6 0 -2.053056 -2.845454 -0.826544 11 6 0 -2.650357 -4.049948 -1.108822 12 6 0 0.218745 -3.851924 -0.464839 13 1 0 1.273547 -3.715471 -0.325740 14 1 0 -2.112148 -4.940557 -1.326819 15 1 0 -3.717886 -4.089195 -1.141846 16 1 0 -0.147069 -4.852088 -0.437259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368002 0.000000 3 C 2.421767 1.425779 0.000000 4 C 2.801405 2.411654 1.370764 0.000000 5 H 1.095014 2.128620 3.398464 3.889640 0.000000 6 H 2.135398 1.094446 2.188516 3.387673 2.462909 7 H 3.406599 2.186809 1.093128 2.128332 4.294492 8 H 3.894818 3.399419 2.126921 1.093615 4.982323 9 C 1.436482 2.451659 2.865158 2.502014 2.187461 10 C 2.487481 2.838291 2.444752 1.427548 3.477538 11 C 3.757585 4.210753 3.690766 2.434701 4.654356 12 C 2.427438 3.685870 4.223253 3.769706 2.655496 13 H 2.635099 3.996348 4.824397 4.607143 2.412894 14 H 4.179718 4.884890 4.584472 3.406315 4.922974 15 H 4.585757 4.805461 3.993664 2.641637 5.547984 16 H 3.407403 4.583805 4.902131 4.198109 3.695738 6 7 8 9 10 6 H 0.000000 7 H 2.517633 0.000000 8 H 4.281281 2.433542 0.000000 9 C 3.426236 3.952898 3.495700 0.000000 10 C 3.925774 3.427096 2.177159 1.500102 0.000000 11 C 5.295452 4.560530 2.666529 2.501753 1.373774 12 C 4.553937 5.314499 4.672940 1.371076 2.510955 13 H 4.673496 5.893965 5.583550 2.106358 3.474769 14 H 5.951831 5.515644 3.706709 2.770249 2.154814 15 H 5.873789 4.679395 2.423192 3.461501 2.101896 16 H 5.520998 5.984247 4.939452 2.160375 2.794801 11 12 13 14 15 11 C 0.000000 12 C 2.947147 0.000000 13 H 4.015235 1.072648 0.000000 14 H 1.063191 2.713152 3.737101 0.000000 15 H 1.068761 4.001462 5.071499 1.826863 0.000000 16 H 2.713094 1.065322 1.822768 2.158861 3.718762 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 -0.646348 -1.408039 -0.034149 2 6 0 -1.833632 -0.732642 0.040851 3 6 0 -1.860246 0.686750 -0.091304 4 6 0 -0.692461 1.391928 0.042844 5 1 0 -0.657329 -2.489690 -0.204339 6 1 0 -2.763878 -1.283338 0.211694 7 1 0 -2.812350 1.221282 -0.039314 8 1 0 -0.735266 2.484281 0.073300 9 6 0 0.617173 -0.739042 0.105270 10 6 0 0.582802 0.754538 -0.030172 11 6 0 1.739781 1.494430 0.004651 12 6 0 1.780675 -1.452266 -0.026723 13 1 0 1.740484 -2.520377 0.063265 14 1 0 2.694808 1.088674 0.236301 15 1 0 1.673727 2.544769 -0.181560 16 1 0 2.733341 -1.019546 -0.226952 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2399508 2.3665801 1.3716774 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 187.0200277766 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\xylylene_min_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 0.001113 -0.000388 -0.017064 Ang= 1.96 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) = 0.108636863314 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 1.0044 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 0.006338588 0.036469645 -0.008240865 2 6 0.027470084 -0.007640483 0.013459534 3 6 -0.021708381 -0.011343639 -0.037737544 4 6 -0.016252186 0.037215036 0.027563325 5 1 0.000753750 -0.001346665 -0.006960852 6 1 -0.004076300 -0.001099984 0.006876173 7 1 0.002273569 0.000022891 0.005941286 8 1 0.000995316 -0.002162553 -0.000641103 9 6 -0.011110370 -0.044543938 0.031498350 10 6 0.018507496 -0.049451214 -0.029768331 11 6 0.011094415 0.036540683 0.008015047 12 6 -0.014339305 0.030763981 -0.007796599 13 1 0.004715693 -0.005427691 0.002560425 14 1 0.001028146 -0.006719855 0.004426313 15 1 -0.005739024 -0.006605310 -0.003997519 16 1 0.000048509 -0.004670905 -0.005197640 ------------------------------------------------------------------- Cartesian Forces: Max 0.049451214 RMS 0.018709571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029141590 RMS 0.007848723 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= -4.69D-02 DEPred=-3.62D-02 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.38D-01 DXNew= 5.0454D-01 1.3144D+00 Trust test= 1.29D+00 RLast= 4.38D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00648 0.00659 0.01615 0.01741 0.01760 Eigenvalues --- 0.01925 0.01998 0.02064 0.02114 0.02149 Eigenvalues --- 0.02155 0.02156 0.02254 0.15338 0.15714 Eigenvalues --- 0.15874 0.15999 0.16000 0.16000 0.16013 Eigenvalues --- 0.16532 0.21536 0.21769 0.23714 0.24304 Eigenvalues --- 0.31257 0.33703 0.33717 0.33720 0.33747 Eigenvalues --- 0.36881 0.37212 0.37230 0.37425 0.37956 Eigenvalues --- 0.39288 0.40637 0.44162 0.44652 0.46017 Eigenvalues --- 0.48931 0.91249 RFO step: Lambda=-2.00237946D-02 EMin= 6.48454103D-03 Quartic linear search produced a step of 0.28239. Iteration 1 RMS(Cart)= 0.06562891 RMS(Int)= 0.00447901 Iteration 2 RMS(Cart)= 0.00445077 RMS(Int)= 0.00259035 Iteration 3 RMS(Cart)= 0.00001631 RMS(Int)= 0.00259032 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00259032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58515 -0.01163 -0.01082 -0.01796 -0.02923 2.55592 R2 2.06928 -0.00190 -0.00216 -0.00339 -0.00555 2.06373 R3 2.71456 0.02408 0.01772 0.03899 0.05685 2.77140 R4 2.69433 0.01984 0.01833 0.01860 0.03689 2.73123 R5 2.06820 -0.00262 -0.00244 -0.00545 -0.00789 2.06031 R6 2.59037 -0.01368 -0.02309 -0.00785 -0.03109 2.55928 R7 2.06571 -0.00171 -0.00310 -0.00126 -0.00435 2.06136 R8 2.06663 -0.00073 -0.00277 0.00163 -0.00114 2.06549 R9 2.69768 0.02914 0.01335 0.05935 0.07306 2.77073 R10 2.83478 -0.00688 0.01524 -0.01088 0.00445 2.83923 R11 2.59096 -0.02359 -0.03008 -0.01631 -0.04639 2.54456 R12 2.59606 -0.02487 -0.07001 0.02802 -0.04199 2.55406 R13 2.00914 0.00524 0.00019 0.01078 0.01097 2.02011 R14 2.01967 0.00610 -0.00057 0.02032 0.01975 2.03941 R15 2.02701 0.00428 0.00125 0.01176 0.01301 2.04002 R16 2.01317 0.00423 0.00253 0.00174 0.00428 2.01744 A1 2.08002 0.00221 -0.00072 0.00717 0.00695 2.08697 A2 2.12721 -0.00002 0.00267 0.01378 0.01497 2.14218 A3 2.07595 -0.00219 -0.00194 -0.02094 -0.02219 2.05376 A4 2.09742 0.00063 0.00045 0.00514 0.00346 2.10088 A5 2.09188 0.00215 -0.00037 0.01473 0.01535 2.10723 A6 2.09384 -0.00278 -0.00008 -0.01995 -0.01894 2.07490 A7 2.07964 0.00331 0.00510 0.02083 0.01924 2.09887 A8 2.09284 -0.00385 -0.00020 -0.01455 -0.01935 2.07349 A9 2.07808 0.00243 -0.00115 0.03432 0.02914 2.10722 A10 2.07514 0.00270 -0.00165 0.01466 0.01223 2.08737 A11 2.12509 -0.00021 0.00472 0.01505 0.01745 2.14254 A12 2.07415 -0.00202 -0.00218 -0.01854 -0.02176 2.05239 A13 2.02059 0.00153 -0.00406 0.02287 0.01271 2.03330 A14 2.08842 0.00312 -0.02921 0.01473 -0.01996 2.06846 A15 2.12784 -0.00249 0.03809 0.00953 0.04431 2.17215 A16 2.04924 -0.00227 -0.00202 -0.00897 -0.01419 2.03506 A17 2.10665 0.00189 -0.03476 0.00765 -0.02916 2.07749 A18 2.11140 0.00113 0.03818 0.01990 0.05695 2.16835 A19 2.16095 -0.00212 0.00476 0.01323 0.01767 2.17862 A20 2.06330 0.00824 -0.00168 0.04209 0.04009 2.10339 A21 2.05843 -0.00603 -0.00315 -0.05385 -0.05731 2.00112 A22 2.06931 0.00772 -0.00022 0.03582 0.03536 2.10467 A23 2.17204 -0.00297 0.00784 0.00064 0.00824 2.18028 A24 2.04176 -0.00471 -0.00761 -0.03598 -0.04384 1.99792 D1 -2.85368 -0.00583 -0.01124 -0.10971 -0.11711 -2.97079 D2 0.29746 -0.00513 -0.00930 -0.10006 -0.10659 0.19087 D3 0.28893 -0.00694 -0.01268 -0.13352 -0.14377 0.14516 D4 -2.84312 -0.00624 -0.01075 -0.12387 -0.13325 -2.97638 D5 -0.27421 0.00486 0.01348 0.13200 0.14774 -0.12648 D6 -3.09983 -0.00179 -0.00983 -0.02548 -0.02886 -3.12869 D7 2.86839 0.00375 0.01204 0.10823 0.12154 2.98993 D8 0.04278 -0.00290 -0.01127 -0.04924 -0.05506 -0.01228 D9 -0.28331 0.00557 0.01049 0.13207 0.14214 -0.14118 D10 3.13238 -0.00257 -0.00331 -0.04022 -0.04146 3.09092 D11 2.84873 0.00490 0.00855 0.12260 0.13200 2.98072 D12 -0.01877 -0.00324 -0.00525 -0.04969 -0.05160 -0.07036 D13 -3.00170 -0.00332 -0.00534 -0.05790 -0.06191 -3.06360 D14 0.28383 -0.00694 -0.01171 -0.14714 -0.15961 0.12422 D15 -0.13186 0.00375 0.00851 0.10519 0.11758 -0.01429 D16 -3.12952 0.00013 0.00215 0.01595 0.01988 -3.10964 D17 -0.27625 0.00599 0.01335 0.15594 0.16969 -0.10656 D18 3.05407 0.00144 0.00059 0.04456 0.05050 3.10458 D19 3.00920 0.00199 0.00694 0.06409 0.07120 3.08040 D20 0.05634 -0.00256 -0.00582 -0.04728 -0.04799 0.00835 D21 0.25765 -0.00611 -0.01556 -0.14287 -0.15769 0.09995 D22 -3.07322 -0.00146 -0.01231 -0.03259 -0.04198 -3.11519 D23 3.07548 0.00183 -0.00723 0.01958 0.01747 3.09295 D24 -0.25539 0.00648 -0.00398 0.12986 0.13319 -0.12220 D25 -0.31724 0.00528 0.00738 0.12865 0.13569 -0.18155 D26 2.81016 0.00854 0.00877 0.16989 0.17832 2.98847 D27 -3.12287 -0.00263 -0.00794 -0.04133 -0.04892 3.11140 D28 0.00453 0.00063 -0.00655 -0.00009 -0.00629 -0.00176 D29 2.81909 0.00717 0.00291 0.18849 0.19128 3.01037 D30 -0.28764 0.00416 0.00574 0.13872 0.14434 -0.14330 D31 -0.12702 0.00282 -0.00542 0.07632 0.07102 -0.05600 D32 3.04944 -0.00018 -0.00259 0.02655 0.02408 3.07352 Item Value Threshold Converged? Maximum Force 0.029142 0.000450 NO RMS Force 0.007849 0.000300 NO Maximum Displacement 0.207571 0.001800 NO RMS Displacement 0.065434 0.001200 NO Predicted change in Energy=-1.637631D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060478 -1.436774 -0.281858 2 6 0 -0.820174 -0.321870 -0.377766 3 6 0 -2.241661 -0.424631 -0.618002 4 6 0 -2.799251 -1.623462 -0.911352 5 1 0 0.974578 -1.356229 0.056967 6 1 0 -0.370382 0.667774 -0.294239 7 1 0 -2.837783 0.488555 -0.643094 8 1 0 -3.861514 -1.677663 -1.163014 9 6 0 -0.575309 -2.775902 -0.585993 10 6 0 -2.049910 -2.882395 -0.853541 11 6 0 -2.692679 -4.041101 -1.119897 12 6 0 0.251796 -3.829362 -0.447255 13 1 0 1.308358 -3.680401 -0.283322 14 1 0 -2.218189 -4.994088 -1.216978 15 1 0 -3.764892 -4.057549 -1.241498 16 1 0 -0.046080 -4.852630 -0.509935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352533 0.000000 3 C 2.427959 1.445302 0.000000 4 C 2.816378 2.428085 1.354310 0.000000 5 H 1.092076 2.116606 3.415794 3.905231 0.000000 6 H 2.127280 1.090269 2.190858 3.395585 2.455371 7 H 3.398647 2.190419 1.090825 2.129334 4.292715 8 H 3.909262 3.421189 2.119210 1.093012 4.997945 9 C 1.466564 2.474993 2.882053 2.525845 2.197957 10 C 2.524773 2.880087 2.476460 1.466208 3.507953 11 C 3.796486 4.229622 3.678882 2.428956 4.694924 12 C 2.418542 3.668303 4.223586 3.793451 2.625460 13 H 2.628227 3.977348 4.828529 4.636580 2.372548 14 H 4.264346 4.948570 4.608608 3.433972 5.005069 15 H 4.638108 4.834531 3.988368 2.639364 5.607648 16 H 3.423492 4.598312 4.943626 4.262466 3.686183 6 7 8 9 10 6 H 0.000000 7 H 2.498377 0.000000 8 H 4.294631 2.451703 0.000000 9 C 3.462084 3.972245 3.512581 0.000000 10 C 3.967032 3.468189 2.197512 1.502456 0.000000 11 C 5.314911 4.556992 2.637019 2.523695 1.351553 12 C 4.542549 5.313027 4.696960 1.346525 2.521838 13 H 4.661000 5.890681 5.613590 2.111381 3.498561 14 H 6.026818 5.547308 3.701635 2.831528 2.149338 15 H 5.894801 4.678107 2.383140 3.499392 2.114866 16 H 5.534127 6.028234 5.006442 2.144451 2.831118 11 12 13 14 15 11 C 0.000000 12 C 3.027741 0.000000 13 H 4.103444 1.079530 0.000000 14 H 1.068995 2.837233 3.877373 0.000000 15 H 1.079212 4.100814 5.176698 1.808313 0.000000 16 H 2.834629 1.067585 1.805540 2.288663 3.872583 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 -0.681697 -1.406190 -0.016362 2 6 0 -1.845622 -0.718585 0.026367 3 6 0 -1.844473 0.725063 -0.042749 4 6 0 -0.677518 1.410024 0.013822 5 1 0 -0.701191 -2.492664 -0.125101 6 1 0 -2.797281 -1.240002 0.131985 7 1 0 -2.799839 1.251409 -0.054428 8 1 0 -0.693388 2.502723 0.034572 9 6 0 0.629074 -0.751379 0.046187 10 6 0 0.631611 0.750109 -0.007645 11 6 0 1.749386 1.509715 0.008882 12 6 0 1.734264 -1.517865 -0.018495 13 1 0 1.662476 -2.592561 0.054030 14 1 0 2.743695 1.130580 0.110655 15 1 0 1.684882 2.581929 -0.095489 16 1 0 2.730489 -1.146767 -0.116271 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1474631 2.3753173 1.3547402 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 186.4727098293 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\xylylene_min_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000232 -0.000093 0.008061 Ang= 0.92 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) = 0.923600782249E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0037 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 0.000720367 0.010573732 -0.003728204 2 6 0.008863169 -0.002985736 0.004035946 3 6 -0.007645989 -0.004771140 -0.014340828 4 6 -0.003244056 0.009916633 0.010303255 5 1 0.001070980 -0.001975456 -0.004471955 6 1 -0.002704528 0.000204503 0.004023941 7 1 0.001809474 0.000056720 0.001472333 8 1 0.001075802 -0.002366848 0.000594531 9 6 -0.013367924 -0.006959173 0.013582075 10 6 0.010212243 -0.008381349 -0.010248296 11 6 0.005131872 0.013207622 0.004742819 12 6 -0.003066477 0.007708431 -0.005006148 13 1 0.001577661 -0.003315440 0.002475116 14 1 0.001777596 -0.003409028 0.002002289 15 1 -0.000901823 -0.003117214 -0.002791601 16 1 -0.001308366 -0.004386256 -0.002645272 ------------------------------------------------------------------- Cartesian Forces: Max 0.014340828 RMS 0.006268365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013650614 RMS 0.003633359 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.63D-02 DEPred=-1.64D-02 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 6.51D-01 DXNew= 8.4853D-01 1.9540D+00 Trust test= 9.94D-01 RLast= 6.51D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00640 0.00689 0.01585 0.01697 0.01766 Eigenvalues --- 0.01912 0.01927 0.01953 0.02020 0.02104 Eigenvalues --- 0.02154 0.02165 0.02414 0.13990 0.15943 Eigenvalues --- 0.15990 0.15998 0.16000 0.16010 0.16052 Eigenvalues --- 0.16587 0.21902 0.22402 0.24285 0.24816 Eigenvalues --- 0.30813 0.33705 0.33717 0.33722 0.33746 Eigenvalues --- 0.36937 0.37205 0.37230 0.37407 0.38246 Eigenvalues --- 0.39799 0.41742 0.44422 0.44653 0.46099 Eigenvalues --- 0.48653 0.82766 RFO step: Lambda=-4.38917820D-03 EMin= 6.40059253D-03 Quartic linear search produced a step of 0.49531. Iteration 1 RMS(Cart)= 0.06005499 RMS(Int)= 0.00530067 Iteration 2 RMS(Cart)= 0.00543930 RMS(Int)= 0.00233740 Iteration 3 RMS(Cart)= 0.00004955 RMS(Int)= 0.00233696 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00233696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55592 -0.00273 -0.01448 0.00397 -0.01076 2.54515 R2 2.06373 -0.00052 -0.00275 0.00042 -0.00233 2.06139 R3 2.77140 0.00445 0.02816 -0.01092 0.01721 2.78861 R4 2.73123 0.00692 0.01827 0.00004 0.01814 2.74936 R5 2.06031 -0.00062 -0.00391 0.00097 -0.00294 2.05737 R6 2.55928 -0.00533 -0.01540 -0.00252 -0.01793 2.54135 R7 2.06136 -0.00098 -0.00216 -0.00179 -0.00394 2.05742 R8 2.06549 -0.00107 -0.00056 -0.00354 -0.00410 2.06139 R9 2.77073 0.00352 0.03619 -0.01921 0.01716 2.78790 R10 2.83923 -0.01365 0.00220 -0.03305 -0.03061 2.80862 R11 2.54456 -0.00226 -0.02298 0.02191 -0.00107 2.54349 R12 2.55406 -0.00936 -0.02080 -0.00253 -0.02333 2.53073 R13 2.02011 0.00365 0.00543 0.00604 0.01148 2.03159 R14 2.03941 0.00126 0.00978 -0.00271 0.00707 2.04649 R15 2.04002 0.00146 0.00644 0.00030 0.00674 2.04676 R16 2.01744 0.00472 0.00212 0.01079 0.01290 2.03035 A1 2.08697 0.00362 0.00344 0.01979 0.02414 2.11112 A2 2.14218 -0.00215 0.00742 -0.00656 -0.00120 2.14098 A3 2.05376 -0.00147 -0.01099 -0.01280 -0.02281 2.03095 A4 2.10088 -0.00056 0.00171 0.00136 0.00090 2.10178 A5 2.10723 0.00232 0.00760 0.01045 0.01910 2.12633 A6 2.07490 -0.00175 -0.00938 -0.01157 -0.01987 2.05503 A7 2.09887 0.00016 0.00953 0.00004 0.00326 2.10214 A8 2.07349 -0.00187 -0.00959 -0.00669 -0.01965 2.05384 A9 2.10722 0.00193 0.01443 0.00882 0.01971 2.12693 A10 2.08737 0.00335 0.00606 0.01791 0.02352 2.11089 A11 2.14254 -0.00175 0.00864 -0.00583 0.00011 2.14266 A12 2.05239 -0.00156 -0.01078 -0.01168 -0.02283 2.02956 A13 2.03330 0.00207 0.00629 0.00679 0.00621 2.03950 A14 2.06846 0.00724 -0.00989 0.02198 0.00742 2.07588 A15 2.17215 -0.00891 0.02194 -0.02162 -0.00434 2.16780 A16 2.03506 0.00274 -0.00703 0.01349 0.00378 2.03883 A17 2.07749 0.00558 -0.01444 0.01101 -0.00431 2.07318 A18 2.16835 -0.00823 0.02821 -0.02479 0.00267 2.17102 A19 2.17862 -0.00303 0.00875 -0.00712 -0.00435 2.17427 A20 2.10339 0.00508 0.01986 0.01580 0.02966 2.13305 A21 2.00112 -0.00205 -0.02839 -0.00642 -0.04089 1.96023 A22 2.10467 0.00514 0.01752 0.01812 0.03455 2.13923 A23 2.18028 -0.00300 0.00408 -0.00409 -0.00109 2.17919 A24 1.99792 -0.00214 -0.02171 -0.01164 -0.03444 1.96348 D1 -2.97079 -0.00272 -0.05801 -0.07110 -0.12737 -3.09816 D2 0.19087 -0.00278 -0.05280 -0.08533 -0.13654 0.05432 D3 0.14516 -0.00276 -0.07121 -0.05089 -0.12037 0.02479 D4 -2.97638 -0.00282 -0.06600 -0.06512 -0.12954 -3.10592 D5 -0.12648 0.00228 0.07318 0.05275 0.12707 0.00059 D6 -3.12869 -0.00003 -0.01430 0.00123 -0.01078 -3.13946 D7 2.98993 0.00231 0.06020 0.07305 0.13441 3.12434 D8 -0.01228 0.00000 -0.02727 0.02153 -0.00344 -0.01572 D9 -0.14118 0.00241 0.07040 0.03991 0.11050 -0.03068 D10 3.09092 -0.00042 -0.02053 0.01226 -0.00526 3.08566 D11 2.98072 0.00252 0.06538 0.05412 0.11973 3.10046 D12 -0.07036 -0.00031 -0.02556 0.02648 0.00398 -0.06639 D13 -3.06360 -0.00148 -0.03066 -0.02464 -0.05419 -3.11779 D14 0.12422 -0.00271 -0.07906 -0.03493 -0.11402 0.01020 D15 -0.01429 0.00121 0.05824 0.00273 0.06441 0.05013 D16 -3.10964 -0.00002 0.00985 -0.00756 0.00458 -3.10506 D17 -0.10656 0.00228 0.08405 0.03708 0.12125 0.01469 D18 3.10458 0.00123 0.02501 0.04261 0.06976 -3.10885 D19 3.08040 0.00095 0.03526 0.02624 0.06288 -3.13991 D20 0.00835 -0.00010 -0.02377 0.03177 0.01139 0.01974 D21 0.09995 -0.00198 -0.07811 -0.04230 -0.11980 -0.01985 D22 -3.11519 -0.00023 -0.02079 -0.04646 -0.06542 3.10257 D23 3.09295 0.00199 0.00865 0.01669 0.02717 3.12012 D24 -0.12220 0.00374 0.06597 0.01253 0.08155 -0.04065 D25 -0.18155 0.00373 0.06721 0.12572 0.19265 0.01109 D26 2.98847 0.00371 0.08832 0.01740 0.10548 3.09396 D27 3.11140 0.00013 -0.02423 0.06693 0.04294 -3.12884 D28 -0.00176 0.00010 -0.00311 -0.04139 -0.04422 -0.04598 D29 3.01037 0.00272 0.09474 -0.08234 0.01303 3.02340 D30 -0.14330 0.00271 0.07149 0.15776 0.22896 0.08566 D31 -0.05600 0.00106 0.03518 -0.07814 -0.04267 -0.09867 D32 3.07352 0.00104 0.01193 0.16196 0.17326 -3.03641 Item Value Threshold Converged? Maximum Force 0.013651 0.000450 NO RMS Force 0.003633 0.000300 NO Maximum Displacement 0.296633 0.001800 NO RMS Displacement 0.061880 0.001200 NO Predicted change in Energy=-4.422414D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053328 -1.420608 -0.315517 2 6 0 -0.817481 -0.313769 -0.385859 3 6 0 -2.244293 -0.419147 -0.650121 4 6 0 -2.811130 -1.620084 -0.862244 5 1 0 1.009326 -1.354687 -0.078120 6 1 0 -0.397714 0.682761 -0.259282 7 1 0 -2.828788 0.499377 -0.644655 8 1 0 -3.875906 -1.706676 -1.082896 9 6 0 -0.594497 -2.776977 -0.527647 10 6 0 -2.046069 -2.881072 -0.829419 11 6 0 -2.684133 -4.029413 -1.089543 12 6 0 0.237050 -3.831465 -0.437160 13 1 0 1.289504 -3.725735 -0.204218 14 1 0 -2.202579 -4.984973 -1.193386 15 1 0 -3.721745 -4.056167 -1.398469 16 1 0 -0.061786 -4.859094 -0.532240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346837 0.000000 3 C 2.432121 1.454899 0.000000 4 C 2.818541 2.430645 1.344824 0.000000 5 H 1.090842 2.124956 3.433432 3.909113 0.000000 6 H 2.132117 1.088714 2.185591 3.389872 2.482695 7 H 3.390849 2.184843 1.088738 2.130674 4.299958 8 H 3.909324 3.432202 2.123014 1.090841 4.999897 9 C 1.475670 2.477342 2.880311 2.522661 2.190259 10 C 2.523504 2.880490 2.476392 1.475291 3.497105 11 C 3.784985 4.217294 3.663410 2.423357 4.671057 12 C 2.431326 3.672717 4.224492 3.789762 2.619113 13 H 2.670056 4.014211 4.860049 4.656389 2.390872 14 H 4.253779 4.938698 4.598222 3.435472 4.973845 15 H 4.645024 4.844138 3.996349 2.655420 5.605743 16 H 3.445320 4.610041 4.948774 4.261335 3.692476 6 7 8 9 10 6 H 0.000000 7 H 2.468251 0.000000 8 H 4.299484 2.480963 0.000000 9 C 3.475706 3.967398 3.495925 0.000000 10 C 3.967750 3.474798 2.189009 1.486259 0.000000 11 C 5.302982 4.552888 2.610647 2.500180 1.339207 12 C 4.562105 5.310236 4.674196 1.345957 2.503946 13 H 4.720654 5.916577 5.615171 2.134059 3.497197 14 H 6.021071 5.547192 3.682318 2.811473 2.140880 15 H 5.899523 4.703040 2.375597 3.489175 2.124277 16 H 5.558732 6.031761 4.978803 2.149188 2.817493 11 12 13 14 15 11 C 0.000000 12 C 2.999682 0.000000 13 H 4.082378 1.083098 0.000000 14 H 1.075069 2.802543 3.841716 0.000000 15 H 1.082955 4.080032 5.162174 1.792374 0.000000 16 H 2.806361 1.074414 1.793903 2.244093 3.845822 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 -0.678215 -1.413025 0.015632 2 6 0 -1.842308 -0.735722 0.026553 3 6 0 -1.848883 0.718624 -0.012995 4 6 0 -0.692580 1.405181 -0.025371 5 1 0 -0.663682 -2.503713 0.004403 6 1 0 -2.802938 -1.245778 0.074835 7 1 0 -2.814877 1.218965 -0.056184 8 1 0 -0.687945 2.495987 -0.032710 9 6 0 0.634828 -0.739906 -0.005121 10 6 0 0.627354 0.746314 -0.012966 11 6 0 1.728293 1.508416 0.011691 12 6 0 1.751634 -1.491033 -0.017513 13 1 0 1.726005 -2.573814 -0.022981 14 1 0 2.728609 1.131739 0.126824 15 1 0 1.682142 2.586680 0.101172 16 1 0 2.751949 -1.103155 -0.074814 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1735385 2.3715873 1.3578004 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 186.5898527773 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\xylylene_min_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000049 0.000042 -0.004023 Ang= -0.46 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) = 0.889076290968E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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 0.000691752 0.000236594 0.000640344 2 6 0.002025999 -0.000270247 -0.000313352 3 6 -0.000787960 0.001439568 0.001224785 4 6 -0.002271168 -0.000777494 -0.000072495 5 1 0.000161085 -0.000391965 -0.001272060 6 1 -0.000563075 0.000080658 0.001039453 7 1 0.000518843 0.000450727 -0.001358570 8 1 -0.000223259 -0.000509490 0.000902706 9 6 0.002190609 -0.001284488 0.001574701 10 6 0.002520736 0.005632716 0.001547157 11 6 0.000455038 -0.002102243 -0.014375316 12 6 -0.002209267 0.003195989 0.003833504 13 1 -0.000813073 -0.000361883 -0.001422877 14 1 0.000890845 -0.002428654 0.005301255 15 1 -0.000918786 -0.001639210 0.004924813 16 1 -0.001668317 -0.001270578 -0.002174048 ------------------------------------------------------------------- Cartesian Forces: Max 0.014375316 RMS 0.002838785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006416639 RMS 0.002161383 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.45D-03 DEPred=-4.42D-03 R= 7.81D-01 TightC=F SS= 1.41D+00 RLast= 5.88D-01 DXNew= 1.4270D+00 1.7632D+00 Trust test= 7.81D-01 RLast= 5.88D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.00816 0.01557 0.01719 0.01776 Eigenvalues --- 0.01901 0.01923 0.01966 0.02029 0.02136 Eigenvalues --- 0.02155 0.02195 0.02752 0.13626 0.15996 Eigenvalues --- 0.15998 0.15999 0.16002 0.16013 0.16069 Eigenvalues --- 0.16623 0.21997 0.22598 0.24422 0.24977 Eigenvalues --- 0.31339 0.33698 0.33717 0.33719 0.33753 Eigenvalues --- 0.37054 0.37216 0.37234 0.37360 0.38316 Eigenvalues --- 0.40246 0.42272 0.44180 0.44731 0.46005 Eigenvalues --- 0.47995 0.75500 RFO step: Lambda=-5.10162647D-03 EMin= 6.65652945D-03 Quartic linear search produced a step of -0.12816. Iteration 1 RMS(Cart)= 0.04403857 RMS(Int)= 0.01193838 Iteration 2 RMS(Cart)= 0.01129895 RMS(Int)= 0.00555913 Iteration 3 RMS(Cart)= 0.00031376 RMS(Int)= 0.00554864 Iteration 4 RMS(Cart)= 0.00000450 RMS(Int)= 0.00554864 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00554864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54515 0.00045 0.00138 -0.00415 -0.00274 2.54242 R2 2.06139 -0.00014 0.00030 -0.00127 -0.00097 2.06042 R3 2.78861 -0.00058 -0.00221 0.00426 0.00207 2.79068 R4 2.74936 0.00270 -0.00232 0.00895 0.00664 2.75600 R5 2.05737 -0.00002 0.00038 -0.00112 -0.00075 2.05662 R6 2.54135 0.00283 0.00230 -0.00278 -0.00049 2.54086 R7 2.05742 0.00009 0.00051 -0.00198 -0.00147 2.05594 R8 2.06139 0.00008 0.00053 -0.00260 -0.00207 2.05932 R9 2.78790 0.00062 -0.00220 0.00537 0.00314 2.79104 R10 2.80862 -0.00250 0.00392 -0.01587 -0.01197 2.79665 R11 2.54349 -0.00411 0.00014 0.00441 0.00455 2.54804 R12 2.53073 0.00589 0.00299 0.01609 0.01908 2.54982 R13 2.03159 0.00205 -0.00147 0.00952 0.00805 2.03963 R14 2.04649 -0.00048 -0.00091 0.00222 0.00132 2.04780 R15 2.04676 -0.00113 -0.00086 0.00110 0.00023 2.04699 R16 2.03035 0.00187 -0.00165 0.00966 0.00800 2.03835 A1 2.11112 0.00122 -0.00309 0.02136 0.01836 2.12948 A2 2.14098 -0.00144 0.00015 -0.00461 -0.00471 2.13627 A3 2.03095 0.00023 0.00292 -0.01654 -0.01352 2.01743 A4 2.10178 0.00031 -0.00011 0.00169 0.00129 2.10307 A5 2.12633 0.00025 -0.00245 0.01443 0.01208 2.13840 A6 2.05503 -0.00057 0.00255 -0.01597 -0.01333 2.04170 A7 2.10214 0.00010 -0.00042 0.00072 0.00009 2.10222 A8 2.05384 -0.00046 0.00252 -0.01563 -0.01289 2.04094 A9 2.12693 0.00037 -0.00253 0.01378 0.01146 2.13838 A10 2.11089 0.00148 -0.00301 0.02032 0.01745 2.12834 A11 2.14266 -0.00207 -0.00001 -0.00510 -0.00545 2.13721 A12 2.02956 0.00060 0.00293 -0.01556 -0.01248 2.01708 A13 2.03950 0.00196 -0.00080 0.00401 0.00254 2.04204 A14 2.07588 0.00422 -0.00095 0.00386 0.00269 2.07857 A15 2.16780 -0.00618 0.00056 -0.00775 -0.00737 2.16043 A16 2.03883 0.00114 -0.00048 0.00336 0.00224 2.04107 A17 2.07318 0.00529 0.00055 -0.00124 -0.00076 2.07243 A18 2.17102 -0.00642 -0.00034 -0.00125 -0.00166 2.16936 A19 2.17427 -0.00133 0.00056 0.02371 -0.00247 2.17180 A20 2.13305 0.00275 -0.00380 0.05097 0.02041 2.15346 A21 1.96023 -0.00002 0.00524 -0.00559 -0.02785 1.93238 A22 2.13923 0.00154 -0.00443 0.02498 0.02056 2.15979 A23 2.17919 -0.00227 0.00014 -0.00197 -0.00183 2.17736 A24 1.96348 0.00083 0.00441 -0.02216 -0.01774 1.94574 D1 -3.09816 -0.00047 0.01632 -0.08788 -0.07175 3.11328 D2 0.05432 -0.00069 0.01750 -0.10454 -0.08718 -0.03285 D3 0.02479 -0.00014 0.01543 -0.07370 -0.05822 -0.03344 D4 -3.10592 -0.00036 0.01660 -0.09036 -0.07366 3.10361 D5 0.00059 0.00037 -0.01629 0.09171 0.07533 0.07592 D6 -3.13946 0.00005 0.00138 0.00509 0.00617 -3.13329 D7 3.12434 0.00070 -0.01723 0.10566 0.08836 -3.07049 D8 -0.01572 0.00038 0.00044 0.01904 0.01920 0.00348 D9 -0.03068 0.00006 -0.01416 0.06259 0.04860 0.01792 D10 3.08566 0.00046 0.00067 0.01298 0.01391 3.09958 D11 3.10046 0.00027 -0.01535 0.07877 0.06335 -3.11937 D12 -0.06639 0.00067 -0.00051 0.02915 0.02867 -0.03772 D13 -3.11779 -0.00041 0.00695 -0.04174 -0.03475 3.13064 D14 0.01020 -0.00025 0.01461 -0.07313 -0.05843 -0.04823 D15 0.05013 -0.00082 -0.00826 0.01044 0.00230 0.05243 D16 -3.10506 -0.00065 -0.00059 -0.02096 -0.02138 -3.12645 D17 0.01469 0.00047 -0.01554 0.09113 0.07552 0.09021 D18 -3.10885 -0.00032 -0.00894 0.04039 0.03122 -3.07762 D19 -3.13991 0.00064 -0.00806 0.06136 0.05346 -3.08645 D20 0.01974 -0.00015 -0.00146 0.01061 0.00916 0.02890 D21 -0.01985 -0.00054 0.01535 -0.09438 -0.07920 -0.09905 D22 3.10257 0.00044 0.00838 -0.04048 -0.03218 3.07040 D23 3.12012 -0.00019 -0.00348 -0.00271 -0.00647 3.11365 D24 -0.04065 0.00079 -0.01045 0.05119 0.04055 -0.00009 D25 0.01109 -0.00083 -0.02469 0.07938 0.05463 0.06573 D26 3.09396 0.00167 -0.01352 0.09803 0.08446 -3.10477 D27 -3.12884 -0.00119 -0.00550 -0.01408 -0.01953 3.13482 D28 -0.04598 0.00132 0.00567 0.00458 0.01030 -0.03568 D29 3.02340 0.00507 -0.00167 0.27461 0.27033 -2.98945 D30 0.08566 -0.00392 -0.02934 -0.17041 -0.19709 -0.11143 D31 -0.09867 0.00412 0.00547 0.21968 0.22249 0.12382 D32 -3.03641 -0.00487 -0.02220 -0.22534 -0.24493 3.00185 Item Value Threshold Converged? Maximum Force 0.006417 0.000450 NO RMS Force 0.002161 0.000300 NO Maximum Displacement 0.221864 0.001800 NO RMS Displacement 0.050828 0.001200 NO Predicted change in Energy=-3.581177D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050817 -1.411014 -0.312900 2 6 0 -0.819135 -0.307807 -0.364809 3 6 0 -2.241456 -0.410145 -0.670580 4 6 0 -2.807769 -1.610736 -0.884407 5 1 0 1.019712 -1.360838 -0.112238 6 1 0 -0.424134 0.689482 -0.180892 7 1 0 -2.816012 0.513641 -0.657937 8 1 0 -3.869791 -1.716292 -1.104658 9 6 0 -0.598717 -2.767158 -0.516646 10 6 0 -2.029255 -2.865848 -0.882708 11 6 0 -2.660109 -4.021055 -1.179597 12 6 0 0.230611 -3.827583 -0.440504 13 1 0 1.279059 -3.753948 -0.178388 14 1 0 -2.219782 -5.001016 -1.075981 15 1 0 -3.731634 -4.095480 -1.323106 16 1 0 -0.064337 -4.851931 -0.605425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345389 0.000000 3 C 2.434866 1.458413 0.000000 4 C 2.822639 2.433572 1.344564 0.000000 5 H 1.090329 2.134016 3.442497 3.912583 0.000000 6 H 2.137493 1.088318 2.179824 3.386392 2.508629 7 H 3.386687 2.179041 1.087959 2.136430 4.303980 8 H 3.912114 3.440597 2.132116 1.089744 5.001848 9 C 1.476764 2.473872 2.877116 2.520411 2.181879 10 C 2.521000 2.876836 2.473965 1.476954 3.486385 11 C 3.791026 4.223893 3.670564 2.432813 4.664450 12 C 2.436245 3.673761 4.224090 3.787244 2.610607 13 H 2.697407 4.038942 4.880297 4.668402 2.408030 14 H 4.263193 4.949120 4.608787 3.446219 4.967294 15 H 4.666400 4.873136 4.028413 2.686994 5.614246 16 H 3.453355 4.612665 4.947076 4.255537 3.688648 6 7 8 9 10 6 H 0.000000 7 H 2.445316 0.000000 8 H 4.302748 2.506513 0.000000 9 C 3.477293 3.962323 3.485685 0.000000 10 C 3.963500 3.477133 2.181356 1.479926 0.000000 11 C 5.309063 4.567264 2.604012 2.502219 1.349305 12 C 4.571648 5.308052 4.659608 1.348364 2.495491 13 H 4.758670 5.933960 5.614327 2.148072 3.497103 14 H 6.033846 5.562526 3.675971 2.816172 2.152347 15 H 5.927906 4.746031 2.393187 3.497140 2.145702 16 H 5.569285 6.030243 4.956102 2.154002 2.807546 11 12 13 14 15 11 C 0.000000 12 C 2.989975 0.000000 13 H 4.073181 1.083222 0.000000 14 H 1.079327 2.790197 3.821352 0.000000 15 H 1.083651 4.068186 5.151123 1.779540 0.000000 16 H 2.785329 1.078648 1.786796 2.211242 3.812657 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 -0.691289 -1.411511 0.023293 2 6 0 -1.849305 -0.726682 0.014360 3 6 0 -1.846647 0.731628 -0.002763 4 6 0 -0.686449 1.410610 -0.030617 5 1 0 -0.664314 -2.500808 0.062281 6 1 0 -2.820053 -1.218702 0.015223 7 1 0 -2.814776 1.225737 -0.050053 8 1 0 -0.656152 2.499681 -0.054017 9 6 0 0.624201 -0.742212 -0.025244 10 6 0 0.627250 0.737168 0.014832 11 6 0 1.743302 1.494246 0.058228 12 6 0 1.743102 -1.494633 -0.022724 13 1 0 1.740056 -2.577601 -0.045972 14 1 0 2.746514 1.108828 -0.041603 15 1 0 1.735848 2.573515 -0.038844 16 1 0 2.747884 -1.102337 -0.023206 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1821533 2.3625880 1.3565674 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 186.5068927972 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\xylylene_min_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000033 -0.000013 0.003133 Ang= -0.36 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) = 0.897557190754E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-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 0.000498837 -0.002462475 0.002719091 2 6 -0.000161126 0.000714557 -0.001282419 3 6 -0.000033528 0.000745236 0.006267294 4 6 0.000167858 -0.002289903 -0.005844879 5 1 -0.000262364 0.001122509 0.000712844 6 1 0.000985120 -0.000119997 -0.000838828 7 1 -0.000576268 0.000084284 -0.001735839 8 1 -0.000557616 0.001067702 0.000502824 9 6 0.009585114 -0.003303110 -0.007838102 10 6 -0.008346117 -0.004920478 -0.000451367 11 6 -0.000593902 0.001485667 0.018875687 12 6 -0.003222272 0.002265053 0.002796502 13 1 -0.001724409 0.001467957 -0.000962337 14 1 0.003859925 0.001181085 -0.006236683 15 1 0.002498386 0.002347209 -0.006245209 16 1 -0.002117638 0.000614703 -0.000438577 ------------------------------------------------------------------- Cartesian Forces: Max 0.018875687 RMS 0.004235934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008394628 RMS 0.002391575 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 4 6 5 DE= 8.48D-04 DEPred=-3.58D-03 R=-2.37D-01 Trust test=-2.37D-01 RLast= 5.50D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57460. Iteration 1 RMS(Cart)= 0.02899371 RMS(Int)= 0.00248745 Iteration 2 RMS(Cart)= 0.00217939 RMS(Int)= 0.00135213 Iteration 3 RMS(Cart)= 0.00000527 RMS(Int)= 0.00135212 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00135212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54242 0.00086 0.00157 0.00000 0.00157 2.54399 R2 2.06042 -0.00007 0.00056 0.00000 0.00056 2.06098 R3 2.79068 -0.00081 -0.00119 0.00000 -0.00119 2.78949 R4 2.75600 0.00148 -0.00382 0.00000 -0.00382 2.75218 R5 2.05662 0.00011 0.00043 0.00000 0.00043 2.05705 R6 2.54086 0.00196 0.00028 0.00000 0.00029 2.54114 R7 2.05594 0.00036 0.00085 0.00000 0.00085 2.05679 R8 2.05932 0.00034 0.00119 0.00000 0.00119 2.06051 R9 2.79104 -0.00054 -0.00181 0.00000 -0.00180 2.78924 R10 2.79665 0.00080 0.00688 0.00000 0.00688 2.80353 R11 2.54804 -0.00769 -0.00261 0.00000 -0.00261 2.54543 R12 2.54982 -0.00839 -0.01096 0.00000 -0.01096 2.53885 R13 2.03963 -0.00010 -0.00462 0.00000 -0.00462 2.03501 R14 2.04780 -0.00180 -0.00076 0.00000 -0.00076 2.04705 R15 2.04699 -0.00180 -0.00013 0.00000 -0.00013 2.04686 R16 2.03835 0.00006 -0.00460 0.00000 -0.00460 2.03375 A1 2.12948 -0.00069 -0.01055 0.00000 -0.01059 2.11888 A2 2.13627 -0.00106 0.00271 0.00000 0.00281 2.13908 A3 2.01743 0.00175 0.00777 0.00000 0.00773 2.02515 A4 2.10307 0.00041 -0.00074 0.00000 -0.00063 2.10243 A5 2.13840 -0.00104 -0.00694 0.00000 -0.00698 2.13142 A6 2.04170 0.00063 0.00766 0.00000 0.00762 2.04932 A7 2.10222 0.00040 -0.00005 0.00000 0.00010 2.10232 A8 2.04094 0.00065 0.00741 0.00000 0.00740 2.04834 A9 2.13838 -0.00098 -0.00658 0.00000 -0.00659 2.13180 A10 2.12834 -0.00043 -0.01003 0.00000 -0.01006 2.11828 A11 2.13721 -0.00148 0.00313 0.00000 0.00326 2.14047 A12 2.01708 0.00194 0.00717 0.00000 0.00713 2.02421 A13 2.04204 0.00094 -0.00146 0.00000 -0.00117 2.04087 A14 2.07857 0.00333 -0.00155 0.00000 -0.00141 2.07715 A15 2.16043 -0.00417 0.00424 0.00000 0.00436 2.16480 A16 2.04107 0.00093 -0.00129 0.00000 -0.00110 2.03998 A17 2.07243 0.00452 0.00043 0.00000 0.00045 2.07288 A18 2.16936 -0.00542 0.00095 0.00000 0.00097 2.17033 A19 2.17180 -0.00093 0.00142 0.00000 0.00804 2.17983 A20 2.15346 0.00052 -0.01173 0.00000 -0.00511 2.14835 A21 1.93238 0.00258 0.01600 0.00000 0.02262 1.95500 A22 2.15979 -0.00055 -0.01181 0.00000 -0.01178 2.14800 A23 2.17736 -0.00201 0.00105 0.00000 0.00108 2.17844 A24 1.94574 0.00257 0.01020 0.00000 0.01022 1.95596 D1 3.11328 0.00040 0.04123 0.00000 0.04127 -3.12863 D2 -0.03285 0.00052 0.05009 0.00000 0.05012 0.01726 D3 -0.03344 0.00079 0.03346 0.00000 0.03343 -0.00001 D4 3.10361 0.00091 0.04232 0.00000 0.04227 -3.13730 D5 0.07592 -0.00115 -0.04329 0.00000 -0.04327 0.03265 D6 -3.13329 0.00017 -0.00355 0.00000 -0.00346 -3.13675 D7 -3.07049 -0.00078 -0.05077 0.00000 -0.05077 -3.12126 D8 0.00348 0.00053 -0.01103 0.00000 -0.01096 -0.00748 D9 0.01792 -0.00077 -0.02793 0.00000 -0.02798 -0.01006 D10 3.09958 0.00066 -0.00799 0.00000 -0.00812 3.09146 D11 -3.11937 -0.00088 -0.03640 0.00000 -0.03638 3.12743 D12 -0.03772 0.00055 -0.01647 0.00000 -0.01652 -0.05424 D13 3.13064 0.00027 0.01997 0.00000 0.01994 -3.13261 D14 -0.04823 0.00121 0.03357 0.00000 0.03354 -0.01469 D15 0.05243 -0.00130 -0.00132 0.00000 -0.00140 0.05102 D16 -3.12645 -0.00036 0.01229 0.00000 0.01220 -3.11424 D17 0.09021 -0.00156 -0.04339 0.00000 -0.04338 0.04683 D18 -3.07762 -0.00034 -0.01794 0.00000 -0.01788 -3.09551 D19 -3.08645 -0.00071 -0.03072 0.00000 -0.03080 -3.11725 D20 0.02890 0.00051 -0.00526 0.00000 -0.00530 0.02360 D21 -0.09905 0.00131 0.04551 0.00000 0.04555 -0.05350 D22 3.07040 -0.00015 0.01849 0.00000 0.01849 3.08889 D23 3.11365 -0.00040 0.00372 0.00000 0.00380 3.11744 D24 -0.00009 -0.00187 -0.02330 0.00000 -0.02326 -0.02336 D25 0.06573 -0.00139 -0.03139 0.00000 -0.03138 0.03435 D26 -3.10477 -0.00082 -0.04853 0.00000 -0.04851 3.12990 D27 3.13482 0.00026 0.01122 0.00000 0.01120 -3.13716 D28 -0.03568 0.00083 -0.00592 0.00000 -0.00593 -0.04161 D29 -2.98945 -0.00655 -0.15533 0.00000 -0.15535 3.13838 D30 -0.11143 0.00487 0.11325 0.00000 0.11325 0.00182 D31 0.12382 -0.00512 -0.12784 0.00000 -0.12784 -0.00402 D32 3.00185 0.00630 0.14074 0.00000 0.14076 -3.14058 Item Value Threshold Converged? Maximum Force 0.008395 0.000450 NO RMS Force 0.002392 0.000300 NO Maximum Displacement 0.129342 0.001800 NO RMS Displacement 0.029122 0.001200 NO Predicted change in Energy=-1.047322D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051911 -1.415969 -0.314306 2 6 0 -0.817758 -0.310580 -0.376743 3 6 0 -2.242809 -0.414656 -0.658658 4 6 0 -2.809550 -1.615371 -0.871601 5 1 0 1.014282 -1.356837 -0.092501 6 1 0 -0.408220 0.686598 -0.225588 7 1 0 -2.822988 0.506185 -0.650090 8 1 0 -3.873220 -1.709874 -1.092038 9 6 0 -0.595991 -2.772227 -0.522900 10 6 0 -2.038963 -2.874099 -0.852174 11 6 0 -2.674147 -4.025383 -1.128007 12 6 0 0.234474 -3.829377 -0.438519 13 1 0 1.285382 -3.737314 -0.192892 14 1 0 -2.209495 -4.996723 -1.144425 15 1 0 -3.729499 -4.076047 -1.366958 16 1 0 -0.063155 -4.856054 -0.563377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346219 0.000000 3 C 2.433361 1.456393 0.000000 4 C 2.820446 2.431996 1.344714 0.000000 5 H 1.090624 2.128806 3.437569 3.910950 0.000000 6 H 2.134389 1.088545 2.183123 3.388625 2.493361 7 H 3.389144 2.182378 1.088406 2.133131 4.301906 8 H 3.910710 3.435917 2.126887 1.090375 5.001138 9 C 1.476134 2.475934 2.878990 2.521855 2.186676 10 C 2.522662 2.879064 2.475452 1.476001 3.493063 11 C 3.787780 4.220231 3.666565 2.427393 4.668824 12 C 2.433512 3.673274 4.224419 3.788861 2.615584 13 H 2.681740 4.024861 4.868791 4.661733 2.397966 14 H 4.262167 4.948354 4.607865 3.445002 4.974741 15 H 4.659265 4.861842 4.014688 2.673315 5.614428 16 H 3.449108 4.611464 4.948332 4.259075 3.691492 6 7 8 9 10 6 H 0.000000 7 H 2.458426 0.000000 8 H 4.301167 2.491831 0.000000 9 C 3.476654 3.965309 3.491811 0.000000 10 C 3.966168 3.475896 2.185739 1.483565 0.000000 11 C 5.305804 4.559130 2.607806 2.501057 1.343503 12 C 4.566445 5.309419 4.668247 1.346981 2.500436 13 H 4.737124 5.924104 5.615171 2.140061 3.497293 14 H 6.032328 5.559023 3.684305 2.817458 2.149424 15 H 5.917466 4.725728 2.386422 3.497321 2.137193 16 H 5.563646 6.031402 4.969359 2.151253 2.813426 11 12 13 14 15 11 C 0.000000 12 C 2.995645 0.000000 13 H 4.078639 1.083151 0.000000 14 H 1.076880 2.798926 3.834800 0.000000 15 H 1.083251 4.078717 5.161609 1.790971 0.000000 16 H 2.797517 1.076215 1.790919 2.228044 3.833567 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 -0.685393 -1.411900 0.018926 2 6 0 -1.846245 -0.730195 0.021412 3 6 0 -1.847437 0.725888 -0.008639 4 6 0 -0.688817 1.408160 -0.027593 5 1 0 -0.666693 -2.502316 0.029109 6 1 0 -2.811946 -1.231756 0.049514 7 1 0 -2.813867 1.224505 -0.053605 8 1 0 -0.672259 2.498316 -0.041796 9 6 0 0.629414 -0.741683 -0.013685 10 6 0 0.627952 0.741828 -0.001116 11 6 0 1.736090 1.500751 0.031498 12 6 0 1.746411 -1.494437 -0.019782 13 1 0 1.729294 -2.577372 -0.032980 14 1 0 2.743099 1.119930 0.055594 15 1 0 1.711198 2.583674 0.041030 16 1 0 2.749322 -1.105458 -0.052992 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1767973 2.3673236 1.3568869 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 186.5404081588 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\xylylene_min_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000009 -0.000017 0.001838 Ang= -0.21 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000020 0.000002 -0.001296 Ang= 0.15 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) = 0.878053547154E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-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 0.000592127 -0.000908046 0.001525305 2 6 0.001099977 0.000116901 -0.000709149 3 6 -0.000453544 0.001134863 0.003360404 4 6 -0.001256293 -0.001493183 -0.002524565 5 1 -0.000043079 0.000250642 -0.000436309 6 1 0.000079177 -0.000031613 0.000228838 7 1 0.000055667 0.000281617 -0.001516188 8 1 -0.000351963 0.000162678 0.000729913 9 6 0.005276960 -0.002223558 -0.002502148 10 6 -0.002452868 0.000564240 0.000585989 11 6 -0.000000576 -0.000947765 -0.000344645 12 6 -0.002680507 0.002789122 0.003414317 13 1 -0.001224257 0.000420670 -0.001242646 14 1 0.001965149 -0.000082441 0.000507886 15 1 0.001225308 0.000384352 0.000371684 16 1 -0.001831278 -0.000418478 -0.001448686 ------------------------------------------------------------------- Cartesian Forces: Max 0.005276960 RMS 0.001579188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006016340 RMS 0.001618027 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 ITU= 0 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00682 0.01549 0.01631 0.01743 0.01785 Eigenvalues --- 0.01903 0.01921 0.01999 0.02069 0.02140 Eigenvalues --- 0.02155 0.02319 0.04407 0.13758 0.15993 Eigenvalues --- 0.15995 0.15999 0.16006 0.16009 0.16072 Eigenvalues --- 0.16582 0.21998 0.22376 0.24408 0.24972 Eigenvalues --- 0.29945 0.33688 0.33713 0.33719 0.33739 Eigenvalues --- 0.36690 0.37208 0.37227 0.37332 0.38397 Eigenvalues --- 0.39540 0.41798 0.44376 0.44645 0.46120 Eigenvalues --- 0.47601 0.74083 RFO step: Lambda=-7.59659058D-04 EMin= 6.82085312D-03 Quartic linear search produced a step of -0.00021. Iteration 1 RMS(Cart)= 0.02359799 RMS(Int)= 0.00041878 Iteration 2 RMS(Cart)= 0.00044307 RMS(Int)= 0.00018568 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00018568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54399 0.00059 0.00000 0.00201 0.00201 2.54600 R2 2.06098 -0.00012 0.00000 -0.00024 -0.00024 2.06074 R3 2.78949 -0.00072 0.00000 -0.00342 -0.00344 2.78605 R4 2.75218 0.00217 0.00000 0.00274 0.00276 2.75494 R5 2.05705 0.00003 0.00000 0.00028 0.00028 2.05734 R6 2.54114 0.00242 0.00000 0.00842 0.00844 2.54958 R7 2.05679 0.00020 0.00000 0.00082 0.00082 2.05761 R8 2.06051 0.00018 0.00000 0.00070 0.00070 2.06121 R9 2.78924 0.00006 0.00000 -0.00091 -0.00090 2.78833 R10 2.80353 -0.00118 0.00000 -0.00008 -0.00009 2.80344 R11 2.54543 -0.00568 0.00000 -0.01081 -0.01081 2.53462 R12 2.53885 -0.00106 0.00000 0.00582 0.00582 2.54467 R13 2.03501 0.00091 0.00000 0.00223 0.00223 2.03724 R14 2.04705 -0.00129 0.00000 -0.00366 -0.00366 2.04338 R15 2.04686 -0.00143 0.00000 -0.00435 -0.00435 2.04251 R16 2.03375 0.00107 0.00000 0.00210 0.00210 2.03585 A1 2.11888 0.00041 0.00000 0.00170 0.00168 2.12056 A2 2.13908 -0.00129 0.00000 -0.00519 -0.00519 2.13389 A3 2.02515 0.00088 0.00000 0.00359 0.00357 2.02872 A4 2.10243 0.00037 0.00000 0.00229 0.00232 2.10476 A5 2.13142 -0.00030 0.00000 -0.00146 -0.00149 2.12993 A6 2.04932 -0.00006 0.00000 -0.00080 -0.00083 2.04849 A7 2.10232 0.00020 0.00000 0.00193 0.00181 2.10414 A8 2.04834 0.00003 0.00000 -0.00004 -0.00026 2.04808 A9 2.13180 -0.00020 0.00000 -0.00061 -0.00083 2.13096 A10 2.11828 0.00068 0.00000 0.00224 0.00220 2.12047 A11 2.14047 -0.00185 0.00000 -0.00697 -0.00693 2.13354 A12 2.02421 0.00118 0.00000 0.00493 0.00489 2.02910 A13 2.04087 0.00148 0.00000 0.00468 0.00463 2.04550 A14 2.07715 0.00384 0.00000 0.01030 0.01024 2.08740 A15 2.16480 -0.00531 0.00000 -0.01450 -0.01456 2.15024 A16 2.03998 0.00110 0.00000 0.00294 0.00297 2.04294 A17 2.07288 0.00491 0.00000 0.01354 0.01352 2.08640 A18 2.17033 -0.00602 0.00000 -0.01648 -0.01650 2.15383 A19 2.17983 -0.00223 0.00000 -0.00802 -0.00802 2.17181 A20 2.14835 0.00078 0.00000 0.00303 0.00302 2.15137 A21 1.95500 0.00146 0.00000 0.00498 0.00498 1.95998 A22 2.14800 0.00064 0.00000 0.00248 0.00161 2.14961 A23 2.17844 -0.00216 0.00000 -0.00723 -0.00810 2.17034 A24 1.95596 0.00157 0.00000 0.00761 0.00675 1.96271 D1 -3.12863 -0.00011 0.00001 -0.00465 -0.00458 -3.13322 D2 0.01726 -0.00017 0.00001 -0.01306 -0.01303 0.00424 D3 -0.00001 0.00026 0.00001 0.00515 0.00518 0.00517 D4 -3.13730 0.00019 0.00001 -0.00326 -0.00326 -3.14056 D5 0.03265 -0.00027 -0.00001 0.00436 0.00433 0.03698 D6 -3.13675 0.00008 0.00000 0.02227 0.02243 -3.11432 D7 -3.12126 0.00008 -0.00001 0.01366 0.01360 -3.10765 D8 -0.00748 0.00043 0.00000 0.03157 0.03170 0.02423 D9 -0.01006 -0.00028 0.00000 -0.01170 -0.01173 -0.02179 D10 3.09146 0.00056 0.00000 0.02373 0.02372 3.11518 D11 3.12743 -0.00022 -0.00001 -0.00367 -0.00367 3.12375 D12 -0.05424 0.00063 0.00000 0.03176 0.03178 -0.02246 D13 -3.13261 -0.00012 0.00000 -0.00226 -0.00223 -3.13484 D14 -0.01469 0.00038 0.00001 0.00834 0.00833 -0.00635 D15 0.05102 -0.00101 0.00000 -0.03944 -0.03942 0.01160 D16 -3.11424 -0.00051 0.00000 -0.02884 -0.02886 3.14009 D17 0.04683 -0.00039 -0.00001 0.00121 0.00121 0.04804 D18 -3.09551 -0.00034 0.00000 0.00774 0.00783 -3.08768 D19 -3.11725 0.00008 0.00000 0.01126 0.01123 -3.10602 D20 0.02360 0.00013 0.00000 0.01778 0.01785 0.04145 D21 -0.05350 0.00024 0.00001 -0.00770 -0.00769 -0.06119 D22 3.08889 0.00018 0.00000 -0.01464 -0.01461 3.07427 D23 3.11744 -0.00030 0.00000 -0.02706 -0.02695 3.09049 D24 -0.02336 -0.00036 0.00000 -0.03400 -0.03387 -0.05723 D25 0.03435 -0.00107 0.00000 -0.06149 -0.06146 -0.02711 D26 3.12990 0.00060 -0.00001 0.02218 0.02218 -3.13110 D27 -3.13716 -0.00056 0.00000 -0.04186 -0.04186 3.10416 D28 -0.04161 0.00111 0.00000 0.04182 0.04178 0.00017 D29 3.13838 0.00004 -0.00002 -0.03715 -0.03718 3.10120 D30 0.00182 -0.00008 0.00002 -0.03312 -0.03311 -0.03129 D31 -0.00402 0.00010 -0.00002 -0.03009 -0.03010 -0.03412 D32 -3.14058 -0.00001 0.00002 -0.02606 -0.02603 3.11657 Item Value Threshold Converged? Maximum Force 0.006016 0.000450 NO RMS Force 0.001618 0.000300 NO Maximum Displacement 0.095059 0.001800 NO RMS Displacement 0.023701 0.001200 NO Predicted change in Energy=-3.876009D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047621 -1.413174 -0.314919 2 6 0 -0.814864 -0.307488 -0.377922 3 6 0 -2.243613 -0.410258 -0.648936 4 6 0 -2.815891 -1.612642 -0.865852 5 1 0 1.020950 -1.354022 -0.105547 6 1 0 -0.404435 0.689579 -0.227386 7 1 0 -2.817822 0.514756 -0.663115 8 1 0 -3.882042 -1.706660 -1.076116 9 6 0 -0.597881 -2.765607 -0.519206 10 6 0 -2.040597 -2.867955 -0.849232 11 6 0 -2.655160 -4.031707 -1.134322 12 6 0 0.208751 -3.831970 -0.413394 13 1 0 1.266707 -3.754797 -0.206016 14 1 0 -2.159192 -4.987813 -1.180050 15 1 0 -3.711551 -4.106639 -1.352633 16 1 0 -0.109308 -4.851330 -0.556132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347283 0.000000 3 C 2.437168 1.457852 0.000000 4 C 2.829599 2.438362 1.349179 0.000000 5 H 1.090495 2.130642 3.441415 3.919987 0.000000 6 H 2.134607 1.088695 2.184015 3.394552 2.494569 7 H 3.392959 2.183864 1.088838 2.137038 4.305739 8 H 3.920247 3.442780 2.132508 1.090747 5.010558 9 C 1.474312 2.471719 2.876271 2.523699 2.187304 10 C 2.524645 2.877594 2.474189 1.475523 3.495444 11 C 3.785155 4.222397 3.676937 2.439218 4.662849 12 C 2.434338 3.670288 4.216359 3.778702 2.625769 13 H 2.687475 4.030686 4.868723 4.657447 2.415411 14 H 4.240900 4.935187 4.609037 3.452789 4.946948 15 H 4.664331 4.875900 4.038968 2.694287 5.615041 16 H 3.447160 4.601747 4.928184 4.232094 3.702928 6 7 8 9 10 6 H 0.000000 7 H 2.458630 0.000000 8 H 4.307674 2.497563 0.000000 9 C 3.472880 3.963538 3.495316 0.000000 10 C 3.964816 3.475839 2.188836 1.483517 0.000000 11 C 5.308375 4.573710 2.629539 2.492744 1.346582 12 C 4.566728 5.302503 4.657331 1.341261 2.485728 13 H 4.748227 5.926331 5.609060 2.133840 3.484031 14 H 6.018266 5.565904 3.707423 2.795104 2.148791 15 H 5.933540 4.757255 2.421865 3.491118 2.140055 16 H 5.558494 6.011854 4.938913 2.142500 2.783804 11 12 13 14 15 11 C 0.000000 12 C 2.960003 0.000000 13 H 4.039736 1.080848 0.000000 14 H 1.078061 2.744247 3.769065 0.000000 15 H 1.081312 4.040591 5.120700 1.793341 0.000000 16 H 2.736321 1.077326 1.793985 2.147074 3.763660 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 -0.695336 -1.411544 0.026091 2 6 0 -1.851996 -0.720669 0.026627 3 6 0 -1.845891 0.736507 -0.017328 4 6 0 -0.681239 1.417383 -0.033955 5 1 0 -0.682796 -2.501686 0.050868 6 1 0 -2.820807 -1.216476 0.055583 7 1 0 -2.810915 1.240266 -0.040255 8 1 0 -0.658862 2.507577 -0.060496 9 6 0 0.619302 -0.745291 -0.011740 10 6 0 0.628244 0.738160 -0.001112 11 6 0 1.756134 1.472446 0.043286 12 6 0 1.736896 -1.486261 -0.042190 13 1 0 1.730809 -2.566775 -0.016067 14 1 0 2.750156 1.059797 0.105398 15 1 0 1.760935 2.553644 0.028339 16 1 0 2.734797 -1.080730 -0.061439 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2026207 2.3590631 1.3592135 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 186.6032424287 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\xylylene_min_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000176 -0.000036 0.003297 Ang= -0.38 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) = 0.874869835248E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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 -0.000335888 0.000976814 0.000256710 2 6 0.000302866 -0.000779849 0.000372926 3 6 -0.001285543 -0.002861870 -0.000223826 4 6 0.001204957 0.001916128 0.000307830 5 1 -0.000222102 0.000162088 -0.000148516 6 1 -0.000008604 -0.000076979 -0.000019873 7 1 0.000037103 -0.000322668 -0.000280170 8 1 0.000445596 0.000190020 0.000431870 9 6 0.000374844 0.002247898 -0.001000021 10 6 -0.004835615 -0.002066237 -0.000453094 11 6 0.001067358 0.002916604 0.000130304 12 6 0.003035502 -0.002029360 -0.002023029 13 1 -0.000397180 -0.000088909 0.001275219 14 1 0.001136431 0.000073089 0.001106316 15 1 0.000763536 0.000587460 -0.000258565 16 1 -0.001283260 -0.000844231 0.000525917 ------------------------------------------------------------------- Cartesian Forces: Max 0.004835615 RMS 0.001345326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004652790 RMS 0.001026148 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 8 DE= -3.18D-04 DEPred=-3.88D-04 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 1.2000D+00 4.4542D-01 Trust test= 8.21D-01 RLast= 1.48D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.01416 0.01553 0.01752 0.01859 Eigenvalues --- 0.01906 0.01993 0.02018 0.02090 0.02154 Eigenvalues --- 0.02170 0.02687 0.04436 0.13498 0.15971 Eigenvalues --- 0.15998 0.16000 0.16004 0.16023 0.16069 Eigenvalues --- 0.16291 0.21702 0.22006 0.24339 0.24967 Eigenvalues --- 0.26907 0.33647 0.33711 0.33719 0.33739 Eigenvalues --- 0.36494 0.37186 0.37230 0.37336 0.38463 Eigenvalues --- 0.41052 0.43944 0.44504 0.45935 0.46817 Eigenvalues --- 0.53508 0.65677 RFO step: Lambda=-3.87098710D-04 EMin= 7.43256164D-03 Quartic linear search produced a step of -0.14077. Iteration 1 RMS(Cart)= 0.02017112 RMS(Int)= 0.00032285 Iteration 2 RMS(Cart)= 0.00038899 RMS(Int)= 0.00006552 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00006552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54600 -0.00078 -0.00028 0.00012 -0.00016 2.54584 R2 2.06074 -0.00024 0.00003 -0.00067 -0.00063 2.06011 R3 2.78605 -0.00001 0.00048 -0.00263 -0.00213 2.78391 R4 2.75494 0.00035 -0.00039 0.00066 0.00026 2.75520 R5 2.05734 -0.00008 -0.00004 0.00010 0.00006 2.05739 R6 2.54958 -0.00320 -0.00119 -0.00014 -0.00134 2.54824 R7 2.05761 -0.00029 -0.00011 -0.00002 -0.00014 2.05747 R8 2.06121 -0.00054 -0.00010 -0.00072 -0.00082 2.06039 R9 2.78833 -0.00122 0.00013 -0.00300 -0.00287 2.78546 R10 2.80344 0.00087 0.00001 0.00487 0.00490 2.80834 R11 2.53462 0.00315 0.00152 0.00168 0.00321 2.53782 R12 2.54467 -0.00465 -0.00082 -0.00300 -0.00382 2.54085 R13 2.03724 0.00041 -0.00031 0.00183 0.00151 2.03875 R14 2.04338 -0.00073 0.00052 -0.00398 -0.00347 2.03992 R15 2.04251 -0.00015 0.00061 -0.00327 -0.00266 2.03984 R16 2.03585 0.00111 -0.00030 0.00287 0.00257 2.03842 A1 2.12056 0.00016 -0.00024 0.00058 0.00033 2.12089 A2 2.13389 -0.00067 0.00073 -0.00416 -0.00340 2.13050 A3 2.02872 0.00051 -0.00050 0.00360 0.00308 2.03180 A4 2.10476 0.00032 -0.00033 0.00264 0.00233 2.10709 A5 2.12993 -0.00018 0.00021 -0.00154 -0.00134 2.12860 A6 2.04849 -0.00014 0.00012 -0.00112 -0.00101 2.04748 A7 2.10414 0.00059 -0.00026 0.00242 0.00214 2.10627 A8 2.04808 -0.00010 0.00004 -0.00013 -0.00013 2.04795 A9 2.13096 -0.00050 0.00012 -0.00218 -0.00210 2.12886 A10 2.12047 -0.00005 -0.00031 0.00065 0.00032 2.12080 A11 2.13354 -0.00025 0.00098 -0.00480 -0.00382 2.12972 A12 2.02910 0.00031 -0.00069 0.00428 0.00357 2.03267 A13 2.04550 -0.00058 -0.00065 0.00096 0.00024 2.04575 A14 2.08740 0.00213 -0.00144 0.00917 0.00759 2.09499 A15 2.15024 -0.00155 0.00205 -0.00985 -0.00794 2.14230 A16 2.04294 0.00060 -0.00042 0.00284 0.00246 2.04540 A17 2.08640 0.00172 -0.00190 0.01010 0.00818 2.09458 A18 2.15383 -0.00232 0.00232 -0.01298 -0.01068 2.14315 A19 2.17181 -0.00140 0.00113 -0.00891 -0.00793 2.16388 A20 2.15137 0.00021 -0.00043 0.00165 0.00108 2.15245 A21 1.95998 0.00119 -0.00070 0.00749 0.00664 1.96662 A22 2.14961 0.00060 -0.00023 0.00276 0.00232 2.15193 A23 2.17034 -0.00112 0.00114 -0.00771 -0.00679 2.16355 A24 1.96271 0.00057 -0.00095 0.00608 0.00492 1.96763 D1 -3.13322 -0.00008 0.00065 -0.00330 -0.00262 -3.13584 D2 0.00424 0.00002 0.00183 -0.00741 -0.00555 -0.00132 D3 0.00517 -0.00005 -0.00073 0.00236 0.00165 0.00682 D4 -3.14056 0.00005 0.00046 -0.00174 -0.00129 3.14134 D5 0.03698 -0.00015 -0.00061 0.00064 0.00002 0.03700 D6 -3.11432 0.00024 -0.00316 0.03107 0.02803 -3.08629 D7 -3.10765 -0.00012 -0.00192 0.00602 0.00408 -3.10358 D8 0.02423 0.00027 -0.00446 0.03645 0.03209 0.05631 D9 -0.02179 0.00010 0.00165 -0.00466 -0.00302 -0.02481 D10 3.11518 0.00012 -0.00334 0.01962 0.01629 3.13147 D11 3.12375 0.00001 0.00052 -0.00074 -0.00022 3.12354 D12 -0.02246 0.00004 -0.00447 0.02354 0.01909 -0.00337 D13 -3.13484 -0.00021 0.00031 -0.00861 -0.00827 3.14008 D14 -0.00635 -0.00001 -0.00117 0.00365 0.00247 -0.00388 D15 0.01160 -0.00025 0.00555 -0.03407 -0.02850 -0.01689 D16 3.14009 -0.00004 0.00406 -0.02181 -0.01775 3.12233 D17 0.04804 -0.00014 -0.00017 -0.00057 -0.00072 0.04732 D18 -3.08768 -0.00014 -0.00110 0.00562 0.00457 -3.08311 D19 -3.10602 0.00006 -0.00158 0.01107 0.00949 -3.09652 D20 0.04145 0.00005 -0.00251 0.01725 0.01478 0.05623 D21 -0.06119 0.00020 0.00108 -0.00178 -0.00070 -0.06190 D22 3.07427 0.00022 0.00206 -0.00814 -0.00608 3.06819 D23 3.09049 -0.00023 0.00379 -0.03352 -0.02963 3.06086 D24 -0.05723 -0.00020 0.00477 -0.03988 -0.03500 -0.09223 D25 -0.02711 0.00092 0.00865 0.00284 0.01149 -0.01562 D26 -3.13110 -0.00092 -0.00312 -0.03738 -0.04050 3.11158 D27 3.10416 0.00134 0.00589 0.03526 0.04116 -3.13787 D28 0.00017 -0.00050 -0.00588 -0.00496 -0.01084 -0.01067 D29 3.10120 0.00073 0.00523 0.04916 0.05439 -3.12759 D30 -0.03129 0.00042 0.00466 0.01508 0.01974 -0.01155 D31 -0.03412 0.00071 0.00424 0.05570 0.05994 0.02582 D32 3.11657 0.00040 0.00366 0.02161 0.02528 -3.14133 Item Value Threshold Converged? Maximum Force 0.004653 0.000450 NO RMS Force 0.001026 0.000300 NO Maximum Displacement 0.059447 0.001800 NO RMS Displacement 0.020144 0.001200 NO Predicted change in Energy=-2.054902D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042881 -1.409922 -0.329930 2 6 0 -0.815437 -0.307327 -0.378774 3 6 0 -2.246751 -0.411386 -0.636155 4 6 0 -2.820392 -1.611309 -0.858635 5 1 0 1.027562 -1.347507 -0.133192 6 1 0 -0.407004 0.689862 -0.223467 7 1 0 -2.820134 0.513989 -0.654115 8 1 0 -3.889489 -1.704971 -1.051087 9 6 0 -0.593053 -2.760366 -0.539401 10 6 0 -2.040982 -2.862389 -0.858160 11 6 0 -2.641716 -4.029070 -1.151116 12 6 0 0.201762 -3.836131 -0.418854 13 1 0 1.253508 -3.772547 -0.184381 14 1 0 -2.136730 -4.982429 -1.157469 15 1 0 -3.692402 -4.113055 -1.384091 16 1 0 -0.139428 -4.853169 -0.531948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347198 0.000000 3 C 2.438829 1.457989 0.000000 4 C 2.834546 2.439360 1.348471 0.000000 5 H 1.090161 2.130477 3.442444 3.924616 0.000000 6 H 2.133779 1.088726 2.183513 3.394594 2.493392 7 H 3.394063 2.183846 1.088765 2.135115 4.305961 8 H 3.924731 3.443140 2.131694 1.090312 5.014749 9 C 1.473183 2.468331 2.874332 2.526516 2.188052 10 C 2.526083 2.874041 2.469624 1.474002 3.498058 11 C 3.779977 4.217010 3.675435 2.441934 4.657312 12 C 2.440134 3.672705 4.215604 3.778447 2.637575 13 H 2.698853 4.040553 4.873737 4.660711 2.436081 14 H 4.222775 4.920239 4.601989 3.452701 4.926920 15 H 4.662315 4.875566 4.043719 2.700970 5.611690 16 H 3.450519 4.598383 4.917429 4.219473 3.716253 6 7 8 9 10 6 H 0.000000 7 H 2.457557 0.000000 8 H 4.306726 2.494973 0.000000 9 C 3.469655 3.961623 3.498882 0.000000 10 C 3.961214 3.471116 2.189479 1.486107 0.000000 11 C 5.303093 4.573645 2.639769 2.486126 1.344562 12 C 4.570929 5.301958 4.656168 1.342957 2.484163 13 H 4.761505 5.932082 5.610389 2.135494 3.483680 14 H 6.003266 5.561566 3.718227 2.775339 2.143203 15 H 5.933708 4.764792 2.438975 3.485574 2.137277 16 H 5.558053 6.000625 4.923781 2.141414 2.772278 11 12 13 14 15 11 C 0.000000 12 C 2.942584 0.000000 13 H 4.021585 1.079439 0.000000 14 H 1.078862 2.707046 3.728864 0.000000 15 H 1.079477 4.021552 5.100712 1.796464 0.000000 16 H 2.706280 1.078687 1.796890 2.096951 3.727940 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 -0.691325 -1.415774 0.037247 2 6 0 -1.848807 -0.726513 0.027310 3 6 0 -1.847809 0.730426 -0.028022 4 6 0 -0.687688 1.417673 -0.041591 5 1 0 -0.677090 -2.505254 0.073059 6 1 0 -2.816479 -1.224773 0.053261 7 1 0 -2.814616 1.230887 -0.043266 8 1 0 -0.671095 2.507025 -0.084202 9 6 0 0.619331 -0.744062 0.001882 10 6 0 0.621592 0.742043 0.003076 11 6 0 1.751781 1.468514 0.055624 12 6 0 1.746564 -1.472136 -0.050913 13 1 0 1.755150 -2.551531 -0.055614 14 1 0 2.742415 1.041788 0.077786 15 1 0 1.763435 2.547927 0.057190 16 1 0 2.736453 -1.047094 -0.105898 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2146980 2.3565577 1.3609789 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 186.6588014697 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\xylylene_min_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000123 0.000008 -0.001754 Ang= -0.20 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) = 0.873514267443E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-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 -0.000233104 0.000771997 -0.001138080 2 6 0.000214178 -0.000323435 0.000766855 3 6 -0.000758576 -0.001641839 -0.001687410 4 6 0.001193463 0.001543814 0.000474159 5 1 -0.000144856 -0.000026756 0.000001240 6 1 -0.000020782 0.000012100 -0.000028973 7 1 -0.000061452 -0.000170702 0.000615987 8 1 0.000381403 -0.000014652 -0.000071143 9 6 -0.000173891 0.000123062 0.001425963 10 6 -0.001499178 -0.000764713 -0.001280661 11 6 -0.000351417 0.000958104 0.002136958 12 6 0.000802844 -0.000362899 0.000844386 13 1 0.000277196 0.000049990 -0.000146595 14 1 0.000798819 0.000006712 -0.000810551 15 1 -0.000049750 0.000216464 -0.000403306 16 1 -0.000374897 -0.000377246 -0.000698831 ------------------------------------------------------------------- Cartesian Forces: Max 0.002136958 RMS 0.000783275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002037239 RMS 0.000429039 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 5 7 8 9 DE= -1.36D-04 DEPred=-2.05D-04 R= 6.60D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 1.2000D+00 4.0248D-01 Trust test= 6.60D-01 RLast= 1.34D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00830 0.01294 0.01557 0.01782 0.01872 Eigenvalues --- 0.01909 0.01997 0.02063 0.02118 0.02153 Eigenvalues --- 0.02466 0.03280 0.04438 0.13184 0.15563 Eigenvalues --- 0.15996 0.16000 0.16003 0.16022 0.16056 Eigenvalues --- 0.16079 0.21692 0.22003 0.24183 0.24919 Eigenvalues --- 0.25613 0.33624 0.33711 0.33719 0.33751 Eigenvalues --- 0.36253 0.37176 0.37230 0.37404 0.38592 Eigenvalues --- 0.40878 0.43928 0.44485 0.45877 0.46836 Eigenvalues --- 0.53808 0.61195 RFO step: Lambda=-7.83166640D-05 EMin= 8.29812234D-03 Quartic linear search produced a step of -0.24863. Iteration 1 RMS(Cart)= 0.00706709 RMS(Int)= 0.00008092 Iteration 2 RMS(Cart)= 0.00008181 RMS(Int)= 0.00001670 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54584 -0.00050 0.00004 -0.00101 -0.00097 2.54487 R2 2.06011 -0.00014 0.00016 -0.00059 -0.00044 2.05967 R3 2.78391 0.00017 0.00053 -0.00014 0.00038 2.78429 R4 2.75520 -0.00002 -0.00006 0.00024 0.00018 2.75538 R5 2.05739 0.00000 -0.00001 -0.00004 -0.00005 2.05734 R6 2.54824 -0.00204 0.00033 -0.00440 -0.00406 2.54418 R7 2.05747 -0.00012 0.00003 -0.00037 -0.00034 2.05713 R8 2.06039 -0.00036 0.00020 -0.00114 -0.00094 2.05945 R9 2.78546 -0.00052 0.00071 -0.00151 -0.00079 2.78467 R10 2.80834 0.00055 -0.00122 0.00224 0.00102 2.80935 R11 2.53782 0.00097 -0.00080 0.00353 0.00274 2.54056 R12 2.54085 -0.00140 0.00095 -0.00345 -0.00250 2.53835 R13 2.03875 0.00037 -0.00038 0.00161 0.00124 2.03999 R14 2.03992 0.00012 0.00086 -0.00083 0.00003 2.03994 R15 2.03984 0.00024 0.00066 -0.00036 0.00030 2.04014 R16 2.03842 0.00055 -0.00064 0.00232 0.00168 2.04011 A1 2.12089 0.00000 -0.00008 0.00041 0.00033 2.12122 A2 2.13050 0.00004 0.00085 -0.00094 -0.00012 2.13037 A3 2.03180 -0.00004 -0.00076 0.00054 -0.00022 2.03158 A4 2.10709 -0.00007 -0.00058 0.00055 -0.00004 2.10705 A5 2.12860 0.00006 0.00033 0.00015 0.00049 2.12909 A6 2.04748 0.00001 0.00025 -0.00069 -0.00044 2.04704 A7 2.10627 0.00018 -0.00053 0.00102 0.00048 2.10676 A8 2.04795 -0.00007 0.00003 -0.00041 -0.00038 2.04757 A9 2.12886 -0.00011 0.00052 -0.00053 -0.00001 2.12885 A10 2.12080 -0.00016 -0.00008 0.00027 0.00019 2.12099 A11 2.12972 0.00044 0.00095 -0.00039 0.00056 2.13028 A12 2.03267 -0.00028 -0.00089 0.00013 -0.00075 2.03192 A13 2.04575 -0.00048 -0.00006 -0.00100 -0.00106 2.04468 A14 2.09499 0.00041 -0.00189 0.00439 0.00254 2.09752 A15 2.14230 0.00008 0.00197 -0.00337 -0.00137 2.14093 A16 2.04540 -0.00011 -0.00061 0.00052 -0.00010 2.04530 A17 2.09458 0.00024 -0.00203 0.00425 0.00222 2.09680 A18 2.14315 -0.00013 0.00265 -0.00476 -0.00210 2.14105 A19 2.16388 -0.00052 0.00197 -0.00523 -0.00328 2.16060 A20 2.15245 0.00010 -0.00027 0.00166 0.00137 2.15381 A21 1.96662 0.00045 -0.00165 0.00382 0.00215 1.96877 A22 2.15193 0.00020 -0.00058 0.00241 0.00189 2.15382 A23 2.16355 -0.00045 0.00169 -0.00474 -0.00300 2.16055 A24 1.96763 0.00026 -0.00122 0.00236 0.00119 1.96882 D1 -3.13584 -0.00012 0.00065 -0.00513 -0.00449 -3.14033 D2 -0.00132 0.00002 0.00138 -0.00257 -0.00120 -0.00252 D3 0.00682 -0.00033 -0.00041 -0.01077 -0.01119 -0.00437 D4 3.14134 -0.00020 0.00032 -0.00822 -0.00789 3.13344 D5 0.03700 0.00029 -0.00001 0.01142 0.01141 0.04842 D6 -3.08629 -0.00003 -0.00697 0.01007 0.00306 -3.08323 D7 -3.10358 0.00008 -0.00101 0.00605 0.00504 -3.09853 D8 0.05631 -0.00023 -0.00798 0.00470 -0.00331 0.05300 D9 -0.02481 0.00019 0.00075 0.00563 0.00639 -0.01842 D10 3.13147 -0.00017 -0.00405 -0.00014 -0.00419 3.12727 D11 3.12354 0.00006 0.00005 0.00319 0.00324 3.12678 D12 -0.00337 -0.00030 -0.00475 -0.00259 -0.00734 -0.01071 D13 3.14008 -0.00005 0.00206 -0.00535 -0.00331 3.13677 D14 -0.00388 -0.00004 -0.00061 -0.00154 -0.00215 -0.00603 D15 -0.01689 0.00033 0.00708 0.00069 0.00777 -0.00912 D16 3.12233 0.00033 0.00441 0.00451 0.00893 3.13126 D17 0.04732 0.00003 0.00018 0.00256 0.00273 0.05005 D18 -3.08311 0.00002 -0.00114 0.00181 0.00065 -3.08246 D19 -3.09652 0.00003 -0.00236 0.00619 0.00383 -3.09270 D20 0.05623 0.00002 -0.00368 0.00544 0.00175 0.05798 D21 -0.06190 -0.00012 0.00018 -0.00703 -0.00685 -0.06875 D22 3.06819 -0.00011 0.00151 -0.00620 -0.00469 3.06351 D23 3.06086 0.00021 0.00737 -0.00556 0.00177 3.06263 D24 -0.09223 0.00022 0.00870 -0.00473 0.00393 -0.08830 D25 -0.01562 -0.00001 -0.00286 0.00603 0.00317 -0.01245 D26 3.11158 0.00066 0.01007 0.00917 0.01924 3.13082 D27 -3.13787 -0.00034 -0.01023 0.00457 -0.00566 3.13965 D28 -0.01067 0.00034 0.00269 0.00771 0.01040 -0.00026 D29 -3.12759 -0.00081 -0.01352 -0.01794 -0.03146 3.12414 D30 -0.01155 0.00035 -0.00491 -0.00495 -0.00986 -0.02141 D31 0.02582 -0.00081 -0.01490 -0.01877 -0.03367 -0.00785 D32 -3.14133 0.00034 -0.00629 -0.00578 -0.01207 3.12979 Item Value Threshold Converged? Maximum Force 0.002037 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.035579 0.001800 NO RMS Displacement 0.007065 0.001200 NO Predicted change in Energy=-5.613201D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042862 -1.408696 -0.332629 2 6 0 -0.815878 -0.306980 -0.379841 3 6 0 -2.246696 -0.411470 -0.640318 4 6 0 -2.819862 -1.609763 -0.859758 5 1 0 1.027681 -1.346047 -0.137797 6 1 0 -0.408476 0.690514 -0.223978 7 1 0 -2.821047 0.513184 -0.652725 8 1 0 -3.888589 -1.703689 -1.051328 9 6 0 -0.594249 -2.760197 -0.533328 10 6 0 -2.041923 -2.861262 -0.856036 11 6 0 -2.640364 -4.028210 -1.146533 12 6 0 0.199126 -3.838719 -0.411800 13 1 0 1.251776 -3.779110 -0.179620 14 1 0 -2.124927 -4.976258 -1.176296 15 1 0 -3.692303 -4.116678 -1.372144 16 1 0 -0.144974 -4.854346 -0.536648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346685 0.000000 3 C 2.438446 1.458083 0.000000 4 C 2.833730 2.437932 1.346321 0.000000 5 H 1.089930 2.130013 3.442021 3.923565 0.000000 6 H 2.133579 1.088698 2.183291 3.392679 2.493503 7 H 3.393287 2.183538 1.088585 2.133019 4.305183 8 H 3.923412 3.441400 2.129453 1.089815 5.013198 9 C 1.473385 2.467985 2.873769 2.526540 2.187904 10 C 2.525896 2.873031 2.467783 1.473585 3.497745 11 C 3.777739 4.214750 3.673151 2.441996 4.654686 12 C 2.443326 3.674838 4.216670 3.779312 2.641022 13 H 2.705247 4.046105 4.877761 4.663356 2.443719 14 H 4.215955 4.914276 4.597760 3.452017 4.918929 15 H 4.661778 4.875682 4.043997 2.703389 5.610549 16 H 3.453196 4.599265 4.916008 4.217434 3.720533 6 7 8 9 10 6 H 0.000000 7 H 2.456780 0.000000 8 H 4.304404 2.492600 0.000000 9 C 3.469526 3.960796 3.498172 0.000000 10 C 3.960147 3.469187 2.188216 1.486646 0.000000 11 C 5.300829 4.571734 2.640176 2.484042 1.343237 12 C 4.573665 5.302693 4.655831 1.344405 2.484969 13 H 4.768222 5.935950 5.611648 2.138014 3.485461 14 H 5.997118 5.558119 3.719655 2.768991 2.140716 15 H 5.933877 4.765739 2.442124 3.484478 2.136864 16 H 5.559917 5.998769 4.919979 2.141804 2.769984 11 12 13 14 15 11 C 0.000000 12 C 2.939123 0.000000 13 H 4.018174 1.079598 0.000000 14 H 1.079517 2.698087 3.718690 0.000000 15 H 1.079492 4.017803 5.097056 1.798305 0.000000 16 H 2.698413 1.079579 1.798475 2.084281 3.718299 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 -0.688552 -1.417058 0.040497 2 6 0 -1.847013 -0.730516 0.026750 3 6 0 -1.848845 0.726608 -0.026101 4 6 0 -0.692217 1.415500 -0.040899 5 1 0 -0.671750 -2.506189 0.078677 6 1 0 -2.813918 -1.230302 0.050705 7 1 0 -2.816649 1.224465 -0.048698 8 1 0 -0.678035 2.504341 -0.084738 9 6 0 0.620774 -0.742729 -0.002040 10 6 0 0.618711 0.743908 0.002533 11 6 0 1.747294 1.470461 0.054560 12 6 0 1.752429 -1.466640 -0.054325 13 1 0 1.767900 -2.546125 -0.056513 14 1 0 2.736335 1.040666 0.103861 15 1 0 1.760062 2.549856 0.047858 16 1 0 2.740566 -1.033909 -0.097005 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2186839 2.3558966 1.3615227 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 186.6827010946 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\xylylene_min_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000025 0.000014 -0.001243 Ang= -0.14 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) = 0.873027236617E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-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 -0.000064396 -0.000208333 -0.000096229 2 6 0.000136172 0.000241482 0.000212287 3 6 0.000094821 0.000520897 -0.000275137 4 6 -0.000028370 -0.000565268 0.000493589 5 1 -0.000008312 -0.000039978 -0.000012943 6 1 0.000039953 0.000042014 -0.000123940 7 1 -0.000040029 0.000101437 0.000200958 8 1 -0.000011891 -0.000081194 -0.000220093 9 6 0.001080517 -0.000937199 0.000368344 10 6 -0.000305893 0.000124181 -0.000387425 11 6 -0.000650916 -0.000337272 0.000283147 12 6 -0.000128024 0.000994044 -0.000296812 13 1 -0.000086498 0.000154646 0.000109599 14 1 0.000226565 -0.000121264 0.000097595 15 1 -0.000014893 0.000144748 -0.000342924 16 1 -0.000238805 -0.000032940 -0.000010016 ------------------------------------------------------------------- Cartesian Forces: Max 0.001080517 RMS 0.000344406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001180440 RMS 0.000222869 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 5 7 8 9 10 DE= -4.87D-05 DEPred=-5.61D-05 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 6.13D-02 DXNew= 1.2000D+00 1.8380D-01 Trust test= 8.68D-01 RLast= 6.13D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00961 0.01419 0.01563 0.01777 0.01877 Eigenvalues --- 0.01924 0.02019 0.02068 0.02120 0.02160 Eigenvalues --- 0.02366 0.03554 0.04317 0.12754 0.14878 Eigenvalues --- 0.15997 0.16000 0.16001 0.16017 0.16069 Eigenvalues --- 0.16123 0.21998 0.22182 0.24296 0.24839 Eigenvalues --- 0.25731 0.33587 0.33710 0.33719 0.33745 Eigenvalues --- 0.35739 0.37167 0.37230 0.37301 0.38607 Eigenvalues --- 0.40778 0.43901 0.44498 0.45904 0.47554 Eigenvalues --- 0.58930 0.63795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-6.84705791D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88470 0.11530 Iteration 1 RMS(Cart)= 0.00439571 RMS(Int)= 0.00003114 Iteration 2 RMS(Cart)= 0.00003236 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54487 0.00016 0.00011 0.00009 0.00021 2.54507 R2 2.05967 -0.00001 0.00005 -0.00014 -0.00008 2.05958 R3 2.78429 -0.00003 -0.00004 -0.00027 -0.00031 2.78398 R4 2.75538 0.00013 -0.00002 0.00001 -0.00001 2.75537 R5 2.05734 0.00004 0.00001 0.00012 0.00013 2.05747 R6 2.54418 0.00067 0.00047 0.00027 0.00074 2.54492 R7 2.05713 0.00010 0.00004 0.00018 0.00022 2.05734 R8 2.05945 0.00006 0.00011 -0.00015 -0.00004 2.05941 R9 2.78467 -0.00005 0.00009 -0.00070 -0.00061 2.78406 R10 2.80935 0.00063 -0.00012 0.00199 0.00187 2.81122 R11 2.54056 -0.00118 -0.00032 -0.00116 -0.00148 2.53908 R12 2.53835 0.00046 0.00029 0.00130 0.00159 2.53994 R13 2.03999 0.00021 -0.00014 0.00075 0.00061 2.04060 R14 2.03994 0.00007 0.00000 0.00006 0.00005 2.04000 R15 2.04014 -0.00005 -0.00003 -0.00012 -0.00016 2.03999 R16 2.04011 0.00011 -0.00019 0.00065 0.00046 2.04057 A1 2.12122 -0.00007 -0.00004 -0.00009 -0.00013 2.12109 A2 2.13037 0.00023 0.00001 0.00074 0.00075 2.13113 A3 2.03158 -0.00016 0.00003 -0.00065 -0.00063 2.03095 A4 2.10705 -0.00012 0.00000 -0.00045 -0.00044 2.10661 A5 2.12909 0.00006 -0.00006 0.00030 0.00024 2.12933 A6 2.04704 0.00007 0.00005 0.00016 0.00021 2.04725 A7 2.10676 -0.00009 -0.00006 -0.00018 -0.00024 2.10652 A8 2.04757 -0.00002 0.00004 -0.00018 -0.00014 2.04743 A9 2.12885 0.00011 0.00000 0.00038 0.00038 2.12924 A10 2.12099 0.00001 -0.00002 0.00016 0.00014 2.12113 A11 2.13028 0.00019 -0.00006 0.00093 0.00087 2.13115 A12 2.03192 -0.00020 0.00009 -0.00110 -0.00101 2.03091 A13 2.04468 0.00002 0.00012 -0.00039 -0.00027 2.04442 A14 2.09752 -0.00031 -0.00029 -0.00048 -0.00077 2.09675 A15 2.14093 0.00029 0.00016 0.00091 0.00106 2.14200 A16 2.04530 -0.00023 0.00001 -0.00081 -0.00080 2.04450 A17 2.09680 -0.00011 -0.00026 0.00006 -0.00020 2.09660 A18 2.14105 0.00035 0.00024 0.00077 0.00101 2.14206 A19 2.16060 -0.00015 0.00038 -0.00178 -0.00141 2.15919 A20 2.15381 -0.00003 -0.00016 0.00005 -0.00011 2.15370 A21 1.96877 0.00018 -0.00025 0.00176 0.00151 1.97028 A22 2.15382 -0.00008 -0.00022 -0.00006 -0.00027 2.15354 A23 2.16055 -0.00018 0.00035 -0.00179 -0.00144 2.15911 A24 1.96882 0.00025 -0.00014 0.00185 0.00171 1.97053 D1 -3.14033 -0.00002 0.00052 -0.00153 -0.00101 -3.14133 D2 -0.00252 0.00003 0.00014 0.00131 0.00145 -0.00107 D3 -0.00437 -0.00001 0.00129 -0.00261 -0.00132 -0.00569 D4 3.13344 0.00005 0.00091 0.00022 0.00113 3.13458 D5 0.04842 0.00003 -0.00132 0.00375 0.00243 0.05085 D6 -3.08323 -0.00003 -0.00035 -0.00046 -0.00081 -3.08404 D7 -3.09853 0.00005 -0.00058 0.00271 0.00213 -3.09640 D8 0.05300 -0.00002 0.00038 -0.00150 -0.00111 0.05189 D9 -0.01842 0.00001 -0.00074 0.00083 0.00010 -0.01833 D10 3.12727 -0.00006 0.00048 -0.00302 -0.00253 3.12474 D11 3.12678 -0.00005 -0.00037 -0.00187 -0.00225 3.12453 D12 -0.01071 -0.00011 0.00085 -0.00573 -0.00488 -0.01559 D13 3.13677 0.00008 0.00038 0.00261 0.00299 3.13976 D14 -0.00603 -0.00004 0.00025 -0.00037 -0.00012 -0.00616 D15 -0.00912 0.00015 -0.00090 0.00664 0.00574 -0.00338 D16 3.13126 0.00003 -0.00103 0.00366 0.00263 3.13389 D17 0.05005 0.00005 -0.00031 0.00157 0.00125 0.05130 D18 -3.08246 0.00002 -0.00007 -0.00016 -0.00024 -3.08269 D19 -3.09270 -0.00006 -0.00044 -0.00126 -0.00171 -3.09440 D20 0.05798 -0.00009 -0.00020 -0.00299 -0.00319 0.05479 D21 -0.06875 -0.00005 0.00079 -0.00307 -0.00228 -0.07103 D22 3.06351 -0.00002 0.00054 -0.00130 -0.00076 3.06275 D23 3.06263 0.00002 -0.00020 0.00124 0.00104 3.06367 D24 -0.08830 0.00004 -0.00045 0.00302 0.00257 -0.08573 D25 -0.01245 0.00013 -0.00037 0.00383 0.00346 -0.00899 D26 3.13082 0.00000 -0.00222 0.00730 0.00508 3.13590 D27 3.13965 0.00007 0.00065 -0.00061 0.00004 3.13969 D28 -0.00026 -0.00007 -0.00120 0.00286 0.00166 0.00140 D29 3.12414 0.00007 0.00363 0.00616 0.00979 3.13393 D30 -0.02141 0.00031 0.00114 0.01810 0.01924 -0.00217 D31 -0.00785 0.00004 0.00388 0.00434 0.00823 0.00037 D32 3.12979 0.00028 0.00139 0.01628 0.01767 -3.13573 Item Value Threshold Converged? Maximum Force 0.001180 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.026108 0.001800 NO RMS Displacement 0.004394 0.001200 NO Predicted change in Energy=-1.145154D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042861 -1.409065 -0.333263 2 6 0 -0.815541 -0.306955 -0.379880 3 6 0 -2.246552 -0.411523 -0.639226 4 6 0 -2.819748 -1.610364 -0.858009 5 1 0 1.027973 -1.346628 -0.140224 6 1 0 -0.407431 0.690730 -0.226632 7 1 0 -2.821301 0.513051 -0.648850 8 1 0 -3.888092 -1.704480 -1.051484 9 6 0 -0.594154 -2.760760 -0.531683 10 6 0 -2.042701 -2.862039 -0.854967 11 6 0 -2.642761 -4.029290 -1.144793 12 6 0 0.200314 -3.837641 -0.411399 13 1 0 1.252722 -3.776489 -0.178908 14 1 0 -2.128425 -4.978530 -1.166156 15 1 0 -3.691542 -4.114496 -1.385960 16 1 0 -0.143470 -4.853249 -0.539343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346794 0.000000 3 C 2.438228 1.458077 0.000000 4 C 2.833192 2.438099 1.346714 0.000000 5 H 1.089885 2.130000 3.441793 3.922975 0.000000 6 H 2.133875 1.088767 2.183474 3.393072 2.493729 7 H 3.393208 2.183536 1.088700 2.133692 4.305116 8 H 3.922870 3.441613 2.129870 1.089793 5.012599 9 C 1.473219 2.468445 2.874178 2.526493 2.187306 10 C 2.526394 2.874037 2.468426 1.473262 3.498052 11 C 3.779370 4.216587 3.674346 2.442289 4.656192 12 C 2.441971 3.674058 4.216319 3.779021 2.638883 13 H 2.703156 4.044226 4.876454 4.662433 2.440539 14 H 4.217151 4.915843 4.598822 3.452162 4.919969 15 H 4.662660 4.876572 4.044455 2.703597 5.611308 16 H 3.451810 4.598467 4.915471 4.216671 3.718596 6 7 8 9 10 6 H 0.000000 7 H 2.456950 0.000000 8 H 4.304928 2.493512 0.000000 9 C 3.469972 3.961282 3.497992 0.000000 10 C 3.961197 3.469861 2.187242 1.487635 0.000000 11 C 5.302670 4.572822 2.638996 2.486335 1.344078 12 C 4.572706 5.302364 4.655658 1.343622 2.485894 13 H 4.765966 5.934531 5.610934 2.137078 3.486128 14 H 5.998753 5.559240 3.718734 2.770387 2.140962 15 H 5.934612 4.766010 2.441042 3.486574 2.137587 16 H 5.559061 5.998329 4.919271 2.140486 2.769768 11 12 13 14 15 11 C 0.000000 12 C 2.942392 0.000000 13 H 4.021396 1.079516 0.000000 14 H 1.079839 2.700798 3.721790 0.000000 15 H 1.079520 4.021562 5.100683 1.799500 0.000000 16 H 2.700358 1.079822 1.799632 2.085339 3.721738 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 -0.690258 -1.415949 0.041144 2 6 0 -1.848172 -0.728278 0.027025 3 6 0 -1.847999 0.728817 -0.026456 4 6 0 -0.689923 1.416036 -0.041561 5 1 0 -0.674601 -2.505002 0.080725 6 1 0 -2.815705 -1.226874 0.053392 7 1 0 -2.815273 1.227823 -0.051797 8 1 0 -0.673860 2.504919 -0.083093 9 6 0 0.620038 -0.743988 -0.003208 10 6 0 0.620216 0.743638 0.002255 11 6 0 1.749911 1.470061 0.053665 12 6 0 1.749251 -1.470359 -0.054023 13 1 0 1.761648 -2.549800 -0.056804 14 1 0 2.738809 1.038236 0.094416 15 1 0 1.762372 2.549465 0.063453 16 1 0 2.738231 -1.038633 -0.093343 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2159610 2.3561262 1.3611122 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 186.6685302865 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\xylylene_min_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 -0.000007 0.000692 Ang= 0.08 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) = 0.872940465900E-01 A.U. after 11 cycles NFock= 10 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 -0.000136903 0.000100563 0.000100139 2 6 0.000183562 0.000099995 0.000012450 3 6 -0.000121623 0.000110454 -0.000048664 4 6 0.000106962 -0.000033847 0.000014058 5 1 0.000039329 0.000010027 0.000011745 6 1 0.000015319 -0.000019836 -0.000070616 7 1 -0.000018725 0.000005155 0.000098348 8 1 -0.000079161 0.000003080 -0.000080577 9 6 -0.000139725 -0.000324343 0.000134511 10 6 -0.000158619 -0.000736738 -0.000185454 11 6 0.000291896 0.000590391 -0.000071611 12 6 0.000077554 0.000119889 -0.000376029 13 1 -0.000024005 0.000032420 0.000100940 14 1 0.000075223 0.000023761 0.000033338 15 1 -0.000017038 0.000055260 0.000188905 16 1 -0.000094044 -0.000036230 0.000138516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736738 RMS 0.000181914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000770117 RMS 0.000111140 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 6 5 7 8 9 10 11 DE= -8.68D-06 DEPred=-1.15D-05 R= 7.58D-01 TightC=F SS= 1.41D+00 RLast= 3.23D-02 DXNew= 1.2000D+00 9.6912D-02 Trust test= 7.58D-01 RLast= 3.23D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.01308 0.01433 0.01572 0.01647 0.01824 Eigenvalues --- 0.01894 0.02017 0.02070 0.02113 0.02141 Eigenvalues --- 0.02383 0.03614 0.04675 0.12430 0.14451 Eigenvalues --- 0.15989 0.16000 0.16003 0.16023 0.16075 Eigenvalues --- 0.16124 0.21708 0.22014 0.24313 0.24858 Eigenvalues --- 0.26127 0.33619 0.33698 0.33718 0.33805 Eigenvalues --- 0.35066 0.37152 0.37230 0.37318 0.39430 Eigenvalues --- 0.40729 0.43674 0.44538 0.45873 0.46832 Eigenvalues --- 0.59490 0.66137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.87763334D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80485 0.19456 0.00059 Iteration 1 RMS(Cart)= 0.00208259 RMS(Int)= 0.00000535 Iteration 2 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54507 0.00000 -0.00004 0.00003 -0.00001 2.54506 R2 2.05958 0.00004 0.00002 0.00004 0.00005 2.05964 R3 2.78398 0.00016 0.00006 0.00031 0.00037 2.78435 R4 2.75537 0.00011 0.00000 0.00036 0.00037 2.75573 R5 2.05747 -0.00002 -0.00003 -0.00002 -0.00004 2.05743 R6 2.54492 0.00011 -0.00014 0.00054 0.00040 2.54532 R7 2.05734 0.00001 -0.00004 0.00013 0.00009 2.05743 R8 2.05941 0.00009 0.00001 0.00020 0.00021 2.05962 R9 2.78406 0.00009 0.00012 0.00015 0.00027 2.78433 R10 2.81122 -0.00017 -0.00037 0.00021 -0.00016 2.81107 R11 2.53908 -0.00013 0.00029 -0.00125 -0.00096 2.53811 R12 2.53994 -0.00077 -0.00031 -0.00123 -0.00154 2.53840 R13 2.04060 0.00001 -0.00012 0.00041 0.00029 2.04089 R14 2.04000 -0.00003 -0.00001 0.00007 0.00006 2.04005 R15 2.03999 0.00000 0.00003 -0.00001 0.00002 2.04001 R16 2.04057 0.00005 -0.00009 0.00038 0.00029 2.04085 A1 2.12109 -0.00006 0.00002 -0.00023 -0.00021 2.12089 A2 2.13113 0.00010 -0.00015 0.00070 0.00055 2.13168 A3 2.03095 -0.00004 0.00012 -0.00047 -0.00034 2.03061 A4 2.10661 -0.00007 0.00009 -0.00049 -0.00040 2.10620 A5 2.12933 0.00002 -0.00005 0.00025 0.00020 2.12953 A6 2.04725 0.00005 -0.00004 0.00024 0.00020 2.04745 A7 2.10652 -0.00007 0.00005 -0.00032 -0.00027 2.10624 A8 2.04743 0.00003 0.00003 -0.00010 -0.00007 2.04736 A9 2.12924 0.00004 -0.00007 0.00042 0.00035 2.12958 A10 2.12113 -0.00004 -0.00003 -0.00002 -0.00005 2.12108 A11 2.13115 0.00007 -0.00017 0.00067 0.00050 2.13164 A12 2.03091 -0.00003 0.00020 -0.00065 -0.00046 2.03045 A13 2.04442 -0.00003 0.00005 -0.00018 -0.00013 2.04428 A14 2.09675 0.00001 0.00015 -0.00011 0.00004 2.09679 A15 2.14200 0.00001 -0.00021 0.00031 0.00010 2.14210 A16 2.04450 -0.00001 0.00016 -0.00049 -0.00034 2.04416 A17 2.09660 0.00001 0.00004 0.00023 0.00027 2.09687 A18 2.14206 -0.00001 -0.00020 0.00027 0.00008 2.14214 A19 2.15919 -0.00006 0.00028 -0.00093 -0.00066 2.15854 A20 2.15370 -0.00005 0.00002 -0.00012 -0.00010 2.15361 A21 1.97028 0.00011 -0.00030 0.00105 0.00076 1.97103 A22 2.15354 -0.00002 0.00005 -0.00007 -0.00003 2.15352 A23 2.15911 -0.00004 0.00028 -0.00091 -0.00063 2.15847 A24 1.97053 0.00006 -0.00034 0.00100 0.00065 1.97118 D1 -3.14133 0.00001 0.00020 -0.00013 0.00007 -3.14126 D2 -0.00107 0.00001 -0.00028 0.00096 0.00068 -0.00038 D3 -0.00569 0.00003 0.00027 0.00019 0.00046 -0.00523 D4 3.13458 0.00003 -0.00022 0.00128 0.00107 3.13564 D5 0.05085 -0.00001 -0.00048 0.00134 0.00086 0.05171 D6 -3.08404 -0.00001 0.00016 -0.00071 -0.00056 -3.08460 D7 -3.09640 0.00001 -0.00042 0.00164 0.00122 -3.09518 D8 0.05189 0.00001 0.00022 -0.00041 -0.00019 0.05170 D9 -0.01833 -0.00003 -0.00002 -0.00103 -0.00105 -0.01938 D10 3.12474 -0.00005 0.00050 -0.00332 -0.00282 3.12192 D11 3.12453 -0.00003 0.00044 -0.00207 -0.00163 3.12290 D12 -0.01559 -0.00005 0.00096 -0.00436 -0.00340 -0.01899 D13 3.13976 0.00003 -0.00058 0.00273 0.00215 -3.14128 D14 -0.00616 0.00002 0.00003 0.00023 0.00025 -0.00590 D15 -0.00338 0.00005 -0.00113 0.00512 0.00400 0.00062 D16 3.13389 0.00003 -0.00052 0.00263 0.00211 3.13600 D17 0.05130 0.00001 -0.00025 0.00129 0.00105 0.05235 D18 -3.08269 -0.00002 0.00005 -0.00059 -0.00055 -3.08324 D19 -3.09440 -0.00001 0.00033 -0.00108 -0.00075 -3.09515 D20 0.05479 -0.00004 0.00062 -0.00297 -0.00235 0.05244 D21 -0.07103 -0.00001 0.00045 -0.00199 -0.00154 -0.07257 D22 3.06275 0.00002 0.00015 -0.00005 0.00010 3.06285 D23 3.06367 0.00000 -0.00020 0.00012 -0.00008 3.06359 D24 -0.08573 0.00003 -0.00050 0.00206 0.00156 -0.08417 D25 -0.00899 0.00009 -0.00068 0.00559 0.00491 -0.00408 D26 3.13590 -0.00013 -0.00100 -0.00311 -0.00411 3.13179 D27 3.13969 0.00009 0.00000 0.00342 0.00341 -3.14008 D28 0.00140 -0.00013 -0.00033 -0.00528 -0.00561 -0.00421 D29 3.13393 0.00003 -0.00189 -0.00227 -0.00416 3.12977 D30 -0.00217 -0.00014 -0.00375 -0.00130 -0.00505 -0.00722 D31 0.00037 0.00000 -0.00159 -0.00426 -0.00585 -0.00547 D32 -3.13573 -0.00017 -0.00344 -0.00329 -0.00673 3.14072 Item Value Threshold Converged? Maximum Force 0.000770 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.009317 0.001800 NO RMS Displacement 0.002083 0.001200 NO Predicted change in Energy=-3.332311D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043067 -1.409179 -0.333750 2 6 0 -0.815319 -0.306769 -0.380258 3 6 0 -2.246656 -0.411423 -0.638866 4 6 0 -2.819535 -1.610565 -0.858119 5 1 0 1.027898 -1.346903 -0.141226 6 1 0 -0.406830 0.690903 -0.228099 7 1 0 -2.821821 0.512973 -0.645830 8 1 0 -3.887722 -1.704792 -1.053023 9 6 0 -0.594255 -2.761160 -0.531969 10 6 0 -2.042520 -2.862430 -0.856137 11 6 0 -2.642248 -4.029001 -1.145603 12 6 0 0.200190 -3.837495 -0.412354 13 1 0 1.251796 -3.776361 -0.176214 14 1 0 -2.126323 -4.977448 -1.171087 15 1 0 -3.692202 -4.114831 -1.381522 16 1 0 -0.144955 -4.853246 -0.536720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346790 0.000000 3 C 2.438118 1.458271 0.000000 4 C 2.832719 2.438260 1.346924 0.000000 5 H 1.089913 2.129898 3.441725 3.922524 0.000000 6 H 2.133970 1.088745 2.183761 3.393350 2.493721 7 H 3.393160 2.183702 1.088748 2.134124 4.305125 8 H 3.922514 3.441909 2.130123 1.089904 5.012263 9 C 1.473415 2.468991 2.874564 2.526284 2.187278 10 C 2.526389 2.874697 2.469071 1.473405 3.497912 11 C 3.778666 4.216447 3.674254 2.441907 4.655362 12 C 2.441735 3.674005 4.216199 3.778447 2.638496 13 H 2.702784 4.043843 4.876066 4.661695 2.440004 14 H 4.215879 4.915219 4.598513 3.451723 4.918392 15 H 4.662035 4.876507 4.044302 2.703118 5.610625 16 H 3.451547 4.598295 4.915015 4.215644 3.718392 6 7 8 9 10 6 H 0.000000 7 H 2.457303 0.000000 8 H 4.305399 2.494079 0.000000 9 C 3.470476 3.961687 3.497761 0.000000 10 C 3.961829 3.470574 2.187158 1.487552 0.000000 11 C 5.302490 4.572914 2.638508 2.485607 1.343262 12 C 4.572615 5.302229 4.655095 1.343112 2.485447 13 H 4.765520 5.934078 5.610244 2.136609 3.485697 14 H 5.998007 5.559167 3.718433 2.769050 2.139981 15 H 5.934571 4.766065 2.440170 3.485892 2.136818 16 H 5.558904 5.997819 4.918093 2.139794 2.768778 11 12 13 14 15 11 C 0.000000 12 C 2.941731 0.000000 13 H 4.020835 1.079525 0.000000 14 H 1.079991 2.699598 3.720762 0.000000 15 H 1.079550 4.020811 5.100044 1.800103 0.000000 16 H 2.699369 1.079973 1.800155 2.084146 3.720472 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 -0.690324 -1.415594 0.041290 2 6 0 -1.848441 -0.728268 0.027358 3 6 0 -1.848131 0.728994 -0.026885 4 6 0 -0.689627 1.415911 -0.041642 5 1 0 -0.674559 -2.504655 0.081359 6 1 0 -2.815892 -1.226906 0.054989 7 1 0 -2.815417 1.227944 -0.054771 8 1 0 -0.673232 2.504953 -0.081738 9 6 0 0.620309 -0.743886 -0.003431 10 6 0 0.620716 0.743653 0.002985 11 6 0 1.749816 1.469517 0.054030 12 6 0 1.748950 -1.470239 -0.053724 13 1 0 1.760916 -2.549678 -0.060254 14 1 0 2.738336 1.036871 0.099049 15 1 0 1.762511 2.548984 0.058430 16 1 0 2.737724 -1.038038 -0.096954 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2168651 2.3560717 1.3612752 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 186.6753123368 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\xylylene_min_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000000 0.000047 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) = 0.872922210596E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-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 -0.000086115 0.000077906 0.000078785 2 6 0.000027505 -0.000014324 -0.000041890 3 6 -0.000122432 -0.000158091 0.000080382 4 6 0.000136816 0.000216957 -0.000040873 5 1 0.000038401 0.000011933 0.000008716 6 1 -0.000000776 -0.000032935 -0.000041406 7 1 0.000004309 -0.000048777 -0.000002897 8 1 -0.000040741 0.000031817 0.000009222 9 6 -0.000284072 0.000390667 -0.000220186 10 6 0.000156830 0.000272738 0.000150938 11 6 -0.000120568 -0.000275238 -0.000248086 12 6 0.000246826 -0.000429372 0.000309712 13 1 0.000030339 -0.000009870 -0.000097349 14 1 -0.000037756 -0.000015359 0.000092083 15 1 0.000007883 0.000000124 0.000033705 16 1 0.000043549 -0.000018176 -0.000070855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429372 RMS 0.000149419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000568867 RMS 0.000089455 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 6 5 7 8 9 10 11 12 DE= -1.83D-06 DEPred=-3.33D-06 R= 5.48D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 1.2000D+00 5.0111D-02 Trust test= 5.48D-01 RLast= 1.67D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.01314 0.01449 0.01523 0.01654 0.01897 Eigenvalues --- 0.01957 0.02024 0.02069 0.02112 0.02179 Eigenvalues --- 0.02590 0.04083 0.04438 0.11897 0.14637 Eigenvalues --- 0.15994 0.16002 0.16006 0.16026 0.16082 Eigenvalues --- 0.16193 0.21274 0.22006 0.24341 0.24860 Eigenvalues --- 0.26117 0.33629 0.33713 0.33749 0.33799 Eigenvalues --- 0.34922 0.37203 0.37230 0.37352 0.39598 Eigenvalues --- 0.41041 0.44068 0.44640 0.45911 0.48568 Eigenvalues --- 0.65134 0.70458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-8.78911086D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65859 0.28243 0.04458 0.01440 Iteration 1 RMS(Cart)= 0.00100480 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54506 -0.00006 0.00000 -0.00004 -0.00003 2.54503 R2 2.05964 0.00004 -0.00001 0.00011 0.00011 2.05974 R3 2.78435 0.00004 -0.00011 0.00016 0.00005 2.78440 R4 2.75573 -0.00002 -0.00013 0.00002 -0.00011 2.75563 R5 2.05743 -0.00004 0.00001 -0.00007 -0.00006 2.05737 R6 2.54532 -0.00024 -0.00012 -0.00016 -0.00028 2.54504 R7 2.05743 -0.00004 -0.00004 -0.00003 -0.00007 2.05737 R8 2.05962 0.00004 -0.00006 0.00017 0.00012 2.05974 R9 2.78433 0.00005 -0.00004 0.00005 0.00000 2.78433 R10 2.81107 0.00002 -0.00007 0.00014 0.00007 2.81114 R11 2.53811 0.00057 0.00038 0.00051 0.00089 2.53900 R12 2.53840 0.00035 0.00047 -0.00015 0.00032 2.53872 R13 2.04089 -0.00001 -0.00015 0.00006 -0.00009 2.04079 R14 2.04005 -0.00002 -0.00002 -0.00003 -0.00005 2.04000 R15 2.04001 0.00001 0.00000 0.00001 0.00001 2.04002 R16 2.04085 0.00001 -0.00015 0.00010 -0.00005 2.04080 A1 2.12089 -0.00001 0.00007 -0.00024 -0.00016 2.12072 A2 2.13168 0.00000 -0.00023 0.00035 0.00012 2.13180 A3 2.03061 0.00001 0.00016 -0.00011 0.00004 2.03065 A4 2.10620 0.00001 0.00016 -0.00019 -0.00002 2.10618 A5 2.12953 -0.00001 -0.00009 0.00000 -0.00008 2.12944 A6 2.04745 0.00000 -0.00007 0.00018 0.00011 2.04756 A7 2.10624 0.00001 0.00010 -0.00015 -0.00005 2.10620 A8 2.04736 0.00002 0.00004 0.00013 0.00017 2.04753 A9 2.12958 -0.00003 -0.00014 0.00001 -0.00013 2.12946 A10 2.12108 -0.00005 0.00001 -0.00029 -0.00029 2.12079 A11 2.13164 0.00003 -0.00023 0.00038 0.00015 2.13179 A12 2.03045 0.00002 0.00023 -0.00009 0.00014 2.03059 A13 2.04428 -0.00006 0.00008 -0.00024 -0.00016 2.04412 A14 2.09679 0.00000 0.00000 -0.00012 -0.00012 2.09667 A15 2.14210 0.00005 -0.00008 0.00036 0.00028 2.14238 A16 2.04416 -0.00001 0.00016 -0.00017 -0.00001 2.04415 A17 2.09687 -0.00003 -0.00011 -0.00009 -0.00021 2.09666 A18 2.14214 0.00003 -0.00006 0.00027 0.00022 2.14236 A19 2.15854 0.00003 0.00035 -0.00023 0.00012 2.15866 A20 2.15361 -0.00002 0.00002 -0.00028 -0.00025 2.15335 A21 1.97103 -0.00001 -0.00038 0.00051 0.00014 1.97117 A22 2.15352 0.00000 0.00000 -0.00015 -0.00015 2.15336 A23 2.15847 0.00004 0.00035 -0.00015 0.00020 2.15867 A24 1.97118 -0.00003 -0.00034 0.00030 -0.00004 1.97115 D1 -3.14126 0.00001 0.00010 0.00047 0.00057 -3.14069 D2 -0.00038 0.00001 -0.00030 0.00084 0.00054 0.00015 D3 -0.00523 0.00003 0.00008 0.00111 0.00119 -0.00404 D4 3.13564 0.00002 -0.00032 0.00147 0.00115 3.13680 D5 0.05171 -0.00001 -0.00060 -0.00028 -0.00088 0.05083 D6 -3.08460 0.00000 0.00019 -0.00062 -0.00043 -3.08503 D7 -3.09518 0.00000 -0.00062 0.00032 -0.00030 -3.09547 D8 0.05170 0.00001 0.00018 -0.00002 0.00016 0.05186 D9 -0.01938 -0.00004 0.00026 -0.00166 -0.00140 -0.02078 D10 3.12192 -0.00001 0.00117 -0.00188 -0.00070 3.12122 D11 3.12290 -0.00003 0.00064 -0.00201 -0.00137 3.12153 D12 -0.01899 -0.00001 0.00155 -0.00222 -0.00067 -0.01966 D13 -3.14128 0.00001 -0.00086 0.00136 0.00050 -3.14078 D14 -0.00590 0.00003 -0.00005 0.00134 0.00129 -0.00462 D15 0.00062 -0.00002 -0.00182 0.00159 -0.00023 0.00039 D16 3.13600 0.00000 -0.00100 0.00156 0.00056 3.13655 D17 0.05235 -0.00002 -0.00047 -0.00050 -0.00097 0.05138 D18 -3.08324 -0.00002 0.00019 -0.00111 -0.00092 -3.08416 D19 -3.09515 0.00001 0.00030 -0.00052 -0.00022 -3.09537 D20 0.05244 0.00000 0.00096 -0.00114 -0.00018 0.05227 D21 -0.07257 0.00001 0.00076 -0.00004 0.00072 -0.07185 D22 3.06285 0.00001 0.00008 0.00059 0.00067 3.06352 D23 3.06359 0.00000 -0.00006 0.00031 0.00025 3.06384 D24 -0.08417 0.00000 -0.00074 0.00094 0.00020 -0.08397 D25 -0.00408 -0.00009 -0.00193 -0.00067 -0.00260 -0.00668 D26 3.13179 0.00006 0.00083 0.00019 0.00101 3.13280 D27 -3.14008 -0.00008 -0.00109 -0.00103 -0.00212 3.14098 D28 -0.00421 0.00007 0.00167 -0.00017 0.00150 -0.00272 D29 3.12977 0.00009 0.00130 0.00155 0.00285 3.13262 D30 -0.00722 -0.00003 0.00073 0.00014 0.00087 -0.00634 D31 -0.00547 0.00008 0.00200 0.00091 0.00290 -0.00257 D32 3.14072 -0.00003 0.00143 -0.00051 0.00092 -3.14154 Item Value Threshold Converged? Maximum Force 0.000569 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.005027 0.001800 NO RMS Displacement 0.001005 0.001200 YES Predicted change in Energy=-1.019159D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043312 -1.409208 -0.333083 2 6 0 -0.815461 -0.306771 -0.380184 3 6 0 -2.246766 -0.411479 -0.638623 4 6 0 -2.819345 -1.610451 -0.858690 5 1 0 1.027623 -1.346776 -0.140124 6 1 0 -0.406807 0.690884 -0.228597 7 1 0 -2.822124 0.512758 -0.645462 8 1 0 -3.887556 -1.704420 -1.053935 9 6 0 -0.594228 -2.761237 -0.531914 10 6 0 -2.042494 -2.862417 -0.856275 11 6 0 -2.642638 -4.028991 -1.145653 12 6 0 0.200701 -3.837773 -0.412061 13 1 0 1.252666 -3.776142 -0.177631 14 1 0 -2.127683 -4.977978 -1.168426 15 1 0 -3.692421 -4.114139 -1.382447 16 1 0 -0.143722 -4.853587 -0.537670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346774 0.000000 3 C 2.438038 1.458215 0.000000 4 C 2.832511 2.438053 1.346778 0.000000 5 H 1.089970 2.129835 3.441643 3.922375 0.000000 6 H 2.133878 1.088712 2.183753 3.393156 2.493486 7 H 3.393130 2.183735 1.088713 2.133890 4.305088 8 H 3.922370 3.441675 2.129876 1.089965 5.012180 9 C 1.473439 2.469082 2.874654 2.526309 2.187373 10 C 2.526316 2.874648 2.469048 1.473405 3.497951 11 C 3.778892 4.216567 3.674260 2.441907 4.655769 12 C 2.442070 3.674449 4.216743 3.779037 2.638715 13 H 2.702979 4.044095 4.876423 4.662117 2.440055 14 H 4.216458 4.915631 4.598673 3.451750 4.919247 15 H 4.661954 4.876216 4.043871 2.702784 5.610748 16 H 3.451910 4.598866 4.915823 4.216628 3.718578 6 7 8 9 10 6 H 0.000000 7 H 2.457492 0.000000 8 H 4.305146 2.493566 0.000000 9 C 3.470485 3.961749 3.497910 0.000000 10 C 3.961743 3.470457 2.187299 1.487590 0.000000 11 C 5.302561 4.572733 2.638534 2.485932 1.343431 12 C 4.572905 5.302741 4.655861 1.343580 2.486075 13 H 4.765581 5.934428 5.610866 2.136952 3.486191 14 H 5.998391 5.559130 3.718393 2.769580 2.140162 15 H 5.934213 4.765369 2.439824 3.486051 2.136802 16 H 5.559308 5.998593 4.919357 2.140308 2.769766 11 12 13 14 15 11 C 0.000000 12 C 2.942669 0.000000 13 H 4.021740 1.079530 0.000000 14 H 1.079942 2.700654 3.721941 0.000000 15 H 1.079522 4.021745 5.100952 1.800119 0.000000 16 H 2.700775 1.079946 1.800116 2.085528 3.722056 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 -0.689920 -1.415720 0.040826 2 6 0 -1.848238 -0.728755 0.027425 3 6 0 -1.848366 0.728437 -0.027160 4 6 0 -0.690171 1.415605 -0.041146 5 1 0 -0.673986 -2.504847 0.080613 6 1 0 -2.815451 -1.227747 0.055720 7 1 0 -2.815684 1.227237 -0.055271 8 1 0 -0.674369 2.504726 -0.081026 9 6 0 0.620607 -0.743717 -0.003348 10 6 0 0.620449 0.743859 0.003080 11 6 0 1.749270 1.470489 0.053850 12 6 0 1.749710 -1.470213 -0.053716 13 1 0 1.761698 -2.549666 -0.058328 14 1 0 2.738183 1.038578 0.096018 15 1 0 1.761011 2.549934 0.059066 16 1 0 2.738560 -1.038123 -0.095658 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2161822 2.3559382 1.3610931 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 186.6689888549 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\xylylene_min_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000001 -0.000164 Ang= 0.02 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) = 0.872911449864E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-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 -0.000020422 0.000009062 0.000018670 2 6 0.000043659 -0.000005866 0.000006077 3 6 -0.000053282 -0.000011954 0.000014299 4 6 0.000020386 0.000054971 -0.000049287 5 1 0.000014901 -0.000002977 0.000003943 6 1 -0.000004304 -0.000013205 -0.000017954 7 1 0.000005361 -0.000015718 0.000011084 8 1 -0.000020006 0.000003583 0.000005609 9 6 -0.000027284 -0.000050635 -0.000033840 10 6 0.000145647 0.000080425 0.000078182 11 6 -0.000025905 -0.000098488 -0.000058853 12 6 -0.000056467 0.000051646 -0.000001156 13 1 -0.000015001 0.000000238 -0.000003508 14 1 -0.000006831 -0.000003230 0.000011872 15 1 -0.000001200 -0.000010547 0.000018420 16 1 0.000000749 0.000012695 -0.000003556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145647 RMS 0.000038860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118798 RMS 0.000024915 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 6 5 7 8 9 10 11 12 13 DE= -1.08D-06 DEPred=-1.02D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.98D-03 DXNew= 1.2000D+00 2.0941D-02 Trust test= 1.06D+00 RLast= 6.98D-03 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.01242 0.01463 0.01519 0.01667 0.01896 Eigenvalues --- 0.01925 0.02024 0.02069 0.02119 0.02225 Eigenvalues --- 0.02484 0.04149 0.04454 0.12186 0.14628 Eigenvalues --- 0.15993 0.15999 0.16004 0.16026 0.16093 Eigenvalues --- 0.16175 0.21585 0.22005 0.24344 0.24861 Eigenvalues --- 0.26122 0.33511 0.33640 0.33715 0.33774 Eigenvalues --- 0.35014 0.37173 0.37231 0.37314 0.39577 Eigenvalues --- 0.41382 0.44154 0.45118 0.45915 0.47657 Eigenvalues --- 0.66973 0.76155 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.30288297D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01594 -0.02829 -0.00883 0.01134 0.00984 Iteration 1 RMS(Cart)= 0.00024661 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54503 -0.00002 0.00000 -0.00006 -0.00005 2.54498 R2 2.05974 0.00002 0.00001 0.00005 0.00006 2.05980 R3 2.78440 -0.00001 0.00000 -0.00001 -0.00001 2.78438 R4 2.75563 0.00003 -0.00001 0.00007 0.00006 2.75569 R5 2.05737 -0.00002 0.00000 -0.00005 -0.00006 2.05731 R6 2.54504 -0.00003 0.00001 -0.00014 -0.00013 2.54491 R7 2.05737 -0.00002 0.00000 -0.00005 -0.00006 2.05731 R8 2.05974 0.00002 0.00001 0.00006 0.00006 2.05980 R9 2.78433 0.00003 0.00002 0.00004 0.00006 2.78439 R10 2.81114 -0.00010 -0.00005 -0.00013 -0.00018 2.81096 R11 2.53900 -0.00009 0.00003 -0.00016 -0.00013 2.53887 R12 2.53872 0.00012 0.00002 0.00028 0.00030 2.53901 R13 2.04079 0.00000 -0.00003 0.00002 -0.00001 2.04079 R14 2.04000 0.00000 0.00000 -0.00002 -0.00002 2.03998 R15 2.04002 -0.00002 0.00000 -0.00004 -0.00004 2.03997 R16 2.04080 -0.00001 -0.00003 0.00000 -0.00003 2.04078 A1 2.12072 0.00001 0.00000 0.00002 0.00002 2.12074 A2 2.13180 -0.00001 -0.00002 0.00000 -0.00002 2.13178 A3 2.03065 0.00000 0.00002 -0.00002 0.00000 2.03065 A4 2.10618 0.00000 0.00001 -0.00002 -0.00001 2.10617 A5 2.12944 0.00000 -0.00001 0.00001 -0.00001 2.12944 A6 2.04756 0.00000 0.00000 0.00001 0.00001 2.04757 A7 2.10620 -0.00001 0.00000 -0.00002 -0.00001 2.10618 A8 2.04753 0.00000 0.00001 0.00003 0.00004 2.04757 A9 2.12946 0.00000 -0.00001 -0.00001 -0.00003 2.12943 A10 2.12079 0.00000 -0.00001 -0.00006 -0.00007 2.12072 A11 2.13179 -0.00001 -0.00003 0.00003 0.00001 2.13180 A12 2.03059 0.00001 0.00004 0.00003 0.00007 2.03066 A13 2.04412 0.00002 0.00002 0.00002 0.00004 2.04416 A14 2.09667 0.00001 -0.00001 0.00001 0.00000 2.09667 A15 2.14238 -0.00004 -0.00001 -0.00003 -0.00004 2.14234 A16 2.04415 0.00001 0.00002 -0.00001 0.00001 2.04416 A17 2.09666 0.00003 -0.00002 0.00005 0.00003 2.09669 A18 2.14236 -0.00003 0.00000 -0.00004 -0.00003 2.14232 A19 2.15866 0.00000 0.00007 -0.00007 0.00000 2.15866 A20 2.15335 0.00001 -0.00001 0.00000 -0.00001 2.15334 A21 1.97117 -0.00001 -0.00006 0.00007 0.00001 1.97118 A22 2.15336 0.00000 -0.00001 -0.00001 -0.00003 2.15334 A23 2.15867 -0.00001 0.00007 -0.00008 -0.00001 2.15866 A24 1.97115 0.00000 -0.00006 0.00010 0.00004 1.97119 D1 -3.14069 0.00000 0.00007 0.00004 0.00011 -3.14058 D2 0.00015 0.00000 -0.00002 0.00025 0.00023 0.00038 D3 -0.00404 0.00001 0.00015 0.00009 0.00024 -0.00381 D4 3.13680 0.00001 0.00006 0.00030 0.00036 3.13716 D5 0.05083 0.00000 -0.00019 0.00005 -0.00014 0.05069 D6 -3.08503 0.00000 -0.00001 0.00009 0.00008 -3.08495 D7 -3.09547 0.00000 -0.00011 0.00010 -0.00002 -3.09549 D8 0.05186 0.00000 0.00006 0.00014 0.00020 0.05206 D9 -0.02078 -0.00001 -0.00007 -0.00046 -0.00053 -0.02131 D10 3.12122 -0.00001 0.00012 -0.00069 -0.00057 3.12064 D11 3.12153 -0.00001 0.00001 -0.00066 -0.00065 3.12088 D12 -0.01966 -0.00001 0.00021 -0.00090 -0.00069 -0.02035 D13 -3.14078 0.00000 -0.00005 -0.00001 -0.00006 -3.14084 D14 -0.00462 0.00001 0.00004 0.00068 0.00072 -0.00390 D15 0.00039 -0.00001 -0.00025 0.00024 -0.00001 0.00038 D16 3.13655 0.00001 -0.00016 0.00093 0.00077 3.13732 D17 0.05138 -0.00001 -0.00008 -0.00053 -0.00061 0.05078 D18 -3.08416 -0.00001 -0.00001 -0.00056 -0.00057 -3.08473 D19 -3.09537 0.00000 0.00000 0.00013 0.00013 -3.09524 D20 0.05227 0.00000 0.00008 0.00009 0.00017 0.05244 D21 -0.07185 0.00001 0.00015 0.00015 0.00030 -0.07155 D22 3.06352 0.00001 0.00007 0.00019 0.00026 3.06378 D23 3.06384 0.00000 -0.00003 0.00011 0.00008 3.06392 D24 -0.08397 0.00000 -0.00011 0.00015 0.00004 -0.08393 D25 -0.00668 0.00000 -0.00021 0.00015 -0.00006 -0.00674 D26 3.13280 0.00000 -0.00023 0.00013 -0.00010 3.13270 D27 3.14098 0.00000 -0.00002 0.00019 0.00017 3.14115 D28 -0.00272 0.00001 -0.00004 0.00017 0.00013 -0.00259 D29 3.13262 0.00001 0.00020 0.00001 0.00021 3.13282 D30 -0.00634 -0.00002 -0.00023 -0.00034 -0.00058 -0.00692 D31 -0.00257 0.00001 0.00028 -0.00003 0.00025 -0.00233 D32 -3.14154 -0.00002 -0.00016 -0.00038 -0.00054 3.14111 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001123 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-8.669150D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,5) 1.09 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4734 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4582 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0887 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3468 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0887 -DE/DX = 0.0 ! ! R8 R(4,8) 1.09 -DE/DX = 0.0 ! ! R9 R(4,10) 1.4734 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4876 -DE/DX = -0.0001 ! ! R11 R(9,12) 1.3436 -DE/DX = -0.0001 ! ! R12 R(10,11) 1.3434 -DE/DX = 0.0001 ! ! R13 R(11,14) 1.0799 -DE/DX = 0.0 ! ! R14 R(11,15) 1.0795 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0795 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0799 -DE/DX = 0.0 ! ! A1 A(2,1,5) 121.5084 -DE/DX = 0.0 ! ! A2 A(2,1,9) 122.1433 -DE/DX = 0.0 ! ! A3 A(5,1,9) 116.3477 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6753 -DE/DX = 0.0 ! ! A5 A(1,2,6) 122.0082 -DE/DX = 0.0 ! ! A6 A(3,2,6) 117.3165 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6762 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.3148 -DE/DX = 0.0 ! ! A9 A(4,3,7) 122.0089 -DE/DX = 0.0 ! ! A10 A(3,4,8) 121.5124 -DE/DX = 0.0 ! ! A11 A(3,4,10) 122.1427 -DE/DX = 0.0 ! ! A12 A(8,4,10) 116.3442 -DE/DX = 0.0 ! ! A13 A(1,9,10) 117.1196 -DE/DX = 0.0 ! ! A14 A(1,9,12) 120.1303 -DE/DX = 0.0 ! ! A15 A(10,9,12) 122.7492 -DE/DX = 0.0 ! ! A16 A(4,10,9) 117.1212 -DE/DX = 0.0 ! ! A17 A(4,10,11) 120.1298 -DE/DX = 0.0 ! ! A18 A(9,10,11) 122.748 -DE/DX = 0.0 ! ! A19 A(10,11,14) 123.6821 -DE/DX = 0.0 ! ! A20 A(10,11,15) 123.378 -DE/DX = 0.0 ! ! A21 A(14,11,15) 112.9397 -DE/DX = 0.0 ! ! A22 A(9,12,13) 123.3787 -DE/DX = 0.0 ! ! A23 A(9,12,16) 123.6828 -DE/DX = 0.0 ! ! A24 A(13,12,16) 112.9384 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.9481 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 0.0088 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -0.2317 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) 179.7252 -DE/DX = 0.0 ! ! D5 D(2,1,9,10) 2.9123 -DE/DX = 0.0 ! ! D6 D(2,1,9,12) -176.7589 -DE/DX = 0.0 ! ! D7 D(5,1,9,10) -177.3574 -DE/DX = 0.0 ! ! D8 D(5,1,9,12) 2.9713 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.1906 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 178.8325 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) 178.8505 -DE/DX = 0.0 ! ! D12 D(6,2,3,7) -1.1264 -DE/DX = 0.0 ! ! D13 D(2,3,4,8) -179.9534 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -0.2645 -DE/DX = 0.0 ! ! D15 D(7,3,4,8) 0.0225 -DE/DX = 0.0 ! ! D16 D(7,3,4,10) 179.7113 -DE/DX = 0.0 ! ! D17 D(3,4,10,9) 2.9441 -DE/DX = 0.0 ! ! D18 D(3,4,10,11) -176.7093 -DE/DX = 0.0 ! ! D19 D(8,4,10,9) -177.3518 -DE/DX = 0.0 ! ! D20 D(8,4,10,11) 2.9947 -DE/DX = 0.0 ! ! D21 D(1,9,10,4) -4.1168 -DE/DX = 0.0 ! ! D22 D(1,9,10,11) 175.5268 -DE/DX = 0.0 ! ! D23 D(12,9,10,4) 175.5451 -DE/DX = 0.0 ! ! D24 D(12,9,10,11) -4.8112 -DE/DX = 0.0 ! ! D25 D(1,9,12,13) -0.3828 -DE/DX = 0.0 ! ! D26 D(1,9,12,16) 179.4965 -DE/DX = 0.0 ! ! D27 D(10,9,12,13) 179.9651 -DE/DX = 0.0 ! ! D28 D(10,9,12,16) -0.1556 -DE/DX = 0.0 ! ! D29 D(4,10,11,14) 179.4859 -DE/DX = 0.0 ! ! D30 D(4,10,11,15) -0.3635 -DE/DX = 0.0 ! ! D31 D(9,10,11,14) -0.1474 -DE/DX = 0.0 ! ! D32 D(9,10,11,15) 180.0032 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043312 -1.409208 -0.333083 2 6 0 -0.815461 -0.306771 -0.380184 3 6 0 -2.246766 -0.411479 -0.638623 4 6 0 -2.819345 -1.610451 -0.858690 5 1 0 1.027623 -1.346776 -0.140124 6 1 0 -0.406807 0.690884 -0.228597 7 1 0 -2.822124 0.512758 -0.645462 8 1 0 -3.887556 -1.704420 -1.053935 9 6 0 -0.594228 -2.761237 -0.531914 10 6 0 -2.042494 -2.862417 -0.856275 11 6 0 -2.642638 -4.028991 -1.145653 12 6 0 0.200701 -3.837773 -0.412061 13 1 0 1.252666 -3.776142 -0.177631 14 1 0 -2.127683 -4.977978 -1.168426 15 1 0 -3.692421 -4.114139 -1.382447 16 1 0 -0.143722 -4.853587 -0.537670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346774 0.000000 3 C 2.438038 1.458215 0.000000 4 C 2.832511 2.438053 1.346778 0.000000 5 H 1.089970 2.129835 3.441643 3.922375 0.000000 6 H 2.133878 1.088712 2.183753 3.393156 2.493486 7 H 3.393130 2.183735 1.088713 2.133890 4.305088 8 H 3.922370 3.441675 2.129876 1.089965 5.012180 9 C 1.473439 2.469082 2.874654 2.526309 2.187373 10 C 2.526316 2.874648 2.469048 1.473405 3.497951 11 C 3.778892 4.216567 3.674260 2.441907 4.655769 12 C 2.442070 3.674449 4.216743 3.779037 2.638715 13 H 2.702979 4.044095 4.876423 4.662117 2.440055 14 H 4.216458 4.915631 4.598673 3.451750 4.919247 15 H 4.661954 4.876216 4.043871 2.702784 5.610748 16 H 3.451910 4.598866 4.915823 4.216628 3.718578 6 7 8 9 10 6 H 0.000000 7 H 2.457492 0.000000 8 H 4.305146 2.493566 0.000000 9 C 3.470485 3.961749 3.497910 0.000000 10 C 3.961743 3.470457 2.187299 1.487590 0.000000 11 C 5.302561 4.572733 2.638534 2.485932 1.343431 12 C 4.572905 5.302741 4.655861 1.343580 2.486075 13 H 4.765581 5.934428 5.610866 2.136952 3.486191 14 H 5.998391 5.559130 3.718393 2.769580 2.140162 15 H 5.934213 4.765369 2.439824 3.486051 2.136802 16 H 5.559308 5.998593 4.919357 2.140308 2.769766 11 12 13 14 15 11 C 0.000000 12 C 2.942669 0.000000 13 H 4.021740 1.079530 0.000000 14 H 1.079942 2.700654 3.721941 0.000000 15 H 1.079522 4.021745 5.100952 1.800119 0.000000 16 H 2.700775 1.079946 1.800116 2.085528 3.722056 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 -0.689920 -1.415720 0.040826 2 6 0 -1.848238 -0.728755 0.027425 3 6 0 -1.848366 0.728437 -0.027160 4 6 0 -0.690171 1.415605 -0.041146 5 1 0 -0.673986 -2.504847 0.080613 6 1 0 -2.815451 -1.227747 0.055720 7 1 0 -2.815684 1.227237 -0.055271 8 1 0 -0.674369 2.504726 -0.081026 9 6 0 0.620607 -0.743717 -0.003348 10 6 0 0.620449 0.743859 0.003080 11 6 0 1.749270 1.470489 0.053850 12 6 0 1.749710 -1.470213 -0.053716 13 1 0 1.761698 -2.549666 -0.058328 14 1 0 2.738183 1.038578 0.096018 15 1 0 1.761011 2.549934 0.059066 16 1 0 2.738560 -1.038123 -0.095658 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2161822 2.3559382 1.3610931 ********************************************************************** 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 -- -1.08635 -1.00932 -0.98687 -0.89963 -0.83285 Alpha occ. eigenvalues -- -0.76404 -0.71667 -0.62556 -0.60211 -0.58943 Alpha occ. eigenvalues -- -0.52467 -0.52041 -0.50368 -0.48926 -0.48376 Alpha occ. eigenvalues -- -0.44511 -0.42339 -0.39626 -0.39478 -0.31578 Alpha virt. eigenvalues -- -0.02495 0.04202 0.04229 0.09814 0.14374 Alpha virt. eigenvalues -- 0.14652 0.15760 0.17103 0.19251 0.20048 Alpha virt. eigenvalues -- 0.20142 0.21487 0.21792 0.22065 0.22225 Alpha virt. eigenvalues -- 0.22525 0.22714 0.23029 0.23125 0.24278 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169429 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.138164 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.138152 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169435 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849243 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853862 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853864 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849240 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.937894 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.937894 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366097 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.366076 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 H 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 10 C 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 0.843587 0.000000 0.000000 0.000000 14 H 0.000000 0.841737 0.000000 0.000000 15 H 0.000000 0.000000 0.843579 0.000000 16 H 0.000000 0.000000 0.000000 0.841747 Mulliken charges: 1 1 C -0.169429 2 C -0.138164 3 C -0.138152 4 C -0.169435 5 H 0.150757 6 H 0.146138 7 H 0.146136 8 H 0.150760 9 C 0.062106 10 C 0.062106 11 C -0.366097 12 C -0.366076 13 H 0.156413 14 H 0.158263 15 H 0.156421 16 H 0.158253 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018672 2 C 0.007974 3 C 0.007984 4 C -0.018675 9 C 0.062106 10 C 0.062106 11 C -0.051413 12 C -0.051410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2479 Y= 0.0000 Z= 0.0007 Tot= 0.2479 N-N= 1.866689888549D+02 E-N=-3.231352906743D+02 KE=-2.480818606435D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RPM6|ZDO|C8H8|QL2415|20-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.043312186,-1.4092084513,-0.3330834461|C,-0.8154609 191,-0.3067712248,-0.3801836279|C,-2.2467664854,-0.4114785167,-0.63862 28412|C,-2.819345345,-1.6104507154,-0.8586904142|H,1.0276231925,-1.346 7756996,-0.1401243478|H,-0.4068065564,0.6908843464,-0.2285968231|H,-2. 8221242151,0.512757665,-0.6454622978|H,-3.8875556682,-1.7044201612,-1. 053935354|C,-0.5942280788,-2.761236769,-0.5319136862|C,-2.0424943376,- 2.862417222,-0.8562748859|C,-2.6426379953,-4.0289907286,-1.1456529305| C,0.2007012163,-3.8377729193,-0.4120613488|H,1.2526656828,-3.776141631 5,-0.1776312414|H,-2.1276829532,-4.9779784142,-1.1684264547|H,-3.69242 14335,-4.1141392093,-1.3824472343|H,-0.1437220083,-4.8535874186,-0.537 6700762||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872911|RMSD=5.993e-0 09|RMSF=3.886e-005|Dipole=-0.0083477,0.0969103,0.007028|PG=C01 [X(C8H8 )]||@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 22:41:54 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\xylylene_min_pm6_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.043312186,-1.4092084513,-0.3330834461 C,0,-0.8154609191,-0.3067712248,-0.3801836279 C,0,-2.2467664854,-0.4114785167,-0.6386228412 C,0,-2.819345345,-1.6104507154,-0.8586904142 H,0,1.0276231925,-1.3467756996,-0.1401243478 H,0,-0.4068065564,0.6908843464,-0.2285968231 H,0,-2.8221242151,0.512757665,-0.6454622978 H,0,-3.8875556682,-1.7044201612,-1.053935354 C,0,-0.5942280788,-2.761236769,-0.5319136862 C,0,-2.0424943376,-2.862417222,-0.8562748859 C,0,-2.6426379953,-4.0289907286,-1.1456529305 C,0,0.2007012163,-3.8377729193,-0.4120613488 H,0,1.2526656828,-3.7761416315,-0.1776312414 H,0,-2.1276829532,-4.9779784142,-1.1684264547 H,0,-3.6924214335,-4.1141392093,-1.3824472343 H,0,-0.1437220083,-4.8535874186,-0.5376700762 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.09 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4734 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4582 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0887 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3468 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0887 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.09 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.4734 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4876 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.3436 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3434 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.0799 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0799 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 121.5084 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 122.1433 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 116.3477 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6753 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 122.0082 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 117.3165 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6762 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 117.3148 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 122.0089 calculate D2E/DX2 analytically ! ! A10 A(3,4,8) 121.5124 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 122.1427 calculate D2E/DX2 analytically ! ! A12 A(8,4,10) 116.3442 calculate D2E/DX2 analytically ! ! A13 A(1,9,10) 117.1196 calculate D2E/DX2 analytically ! ! A14 A(1,9,12) 120.1303 calculate D2E/DX2 analytically ! ! A15 A(10,9,12) 122.7492 calculate D2E/DX2 analytically ! ! A16 A(4,10,9) 117.1212 calculate D2E/DX2 analytically ! ! A17 A(4,10,11) 120.1298 calculate D2E/DX2 analytically ! ! A18 A(9,10,11) 122.748 calculate D2E/DX2 analytically ! ! A19 A(10,11,14) 123.6821 calculate D2E/DX2 analytically ! ! A20 A(10,11,15) 123.378 calculate D2E/DX2 analytically ! ! A21 A(14,11,15) 112.9397 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 123.3787 calculate D2E/DX2 analytically ! ! A23 A(9,12,16) 123.6828 calculate D2E/DX2 analytically ! ! A24 A(13,12,16) 112.9384 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -179.9481 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) 0.0088 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -0.2317 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,6) 179.7252 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,10) 2.9123 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,12) -176.7589 calculate D2E/DX2 analytically ! ! D7 D(5,1,9,10) -177.3574 calculate D2E/DX2 analytically ! ! D8 D(5,1,9,12) 2.9713 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.1906 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) 178.8325 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,4) 178.8505 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,7) -1.1264 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,8) -179.9534 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) -0.2645 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,8) 0.0225 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,10) 179.7113 calculate D2E/DX2 analytically ! ! D17 D(3,4,10,9) 2.9441 calculate D2E/DX2 analytically ! ! D18 D(3,4,10,11) -176.7093 calculate D2E/DX2 analytically ! ! D19 D(8,4,10,9) -177.3518 calculate D2E/DX2 analytically ! ! D20 D(8,4,10,11) 2.9947 calculate D2E/DX2 analytically ! ! D21 D(1,9,10,4) -4.1168 calculate D2E/DX2 analytically ! ! D22 D(1,9,10,11) 175.5268 calculate D2E/DX2 analytically ! ! D23 D(12,9,10,4) 175.5451 calculate D2E/DX2 analytically ! ! D24 D(12,9,10,11) -4.8112 calculate D2E/DX2 analytically ! ! D25 D(1,9,12,13) -0.3828 calculate D2E/DX2 analytically ! ! D26 D(1,9,12,16) 179.4965 calculate D2E/DX2 analytically ! ! D27 D(10,9,12,13) 179.9651 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,16) -0.1556 calculate D2E/DX2 analytically ! ! D29 D(4,10,11,14) 179.4859 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,15) -0.3635 calculate D2E/DX2 analytically ! ! D31 D(9,10,11,14) -0.1474 calculate D2E/DX2 analytically ! ! D32 D(9,10,11,15) -179.9968 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 -0.043312 -1.409208 -0.333083 2 6 0 -0.815461 -0.306771 -0.380184 3 6 0 -2.246766 -0.411479 -0.638623 4 6 0 -2.819345 -1.610451 -0.858690 5 1 0 1.027623 -1.346776 -0.140124 6 1 0 -0.406807 0.690884 -0.228597 7 1 0 -2.822124 0.512758 -0.645462 8 1 0 -3.887556 -1.704420 -1.053935 9 6 0 -0.594228 -2.761237 -0.531914 10 6 0 -2.042494 -2.862417 -0.856275 11 6 0 -2.642638 -4.028991 -1.145653 12 6 0 0.200701 -3.837773 -0.412061 13 1 0 1.252666 -3.776142 -0.177631 14 1 0 -2.127683 -4.977978 -1.168426 15 1 0 -3.692421 -4.114139 -1.382447 16 1 0 -0.143722 -4.853587 -0.537670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346774 0.000000 3 C 2.438038 1.458215 0.000000 4 C 2.832511 2.438053 1.346778 0.000000 5 H 1.089970 2.129835 3.441643 3.922375 0.000000 6 H 2.133878 1.088712 2.183753 3.393156 2.493486 7 H 3.393130 2.183735 1.088713 2.133890 4.305088 8 H 3.922370 3.441675 2.129876 1.089965 5.012180 9 C 1.473439 2.469082 2.874654 2.526309 2.187373 10 C 2.526316 2.874648 2.469048 1.473405 3.497951 11 C 3.778892 4.216567 3.674260 2.441907 4.655769 12 C 2.442070 3.674449 4.216743 3.779037 2.638715 13 H 2.702979 4.044095 4.876423 4.662117 2.440055 14 H 4.216458 4.915631 4.598673 3.451750 4.919247 15 H 4.661954 4.876216 4.043871 2.702784 5.610748 16 H 3.451910 4.598866 4.915823 4.216628 3.718578 6 7 8 9 10 6 H 0.000000 7 H 2.457492 0.000000 8 H 4.305146 2.493566 0.000000 9 C 3.470485 3.961749 3.497910 0.000000 10 C 3.961743 3.470457 2.187299 1.487590 0.000000 11 C 5.302561 4.572733 2.638534 2.485932 1.343431 12 C 4.572905 5.302741 4.655861 1.343580 2.486075 13 H 4.765581 5.934428 5.610866 2.136952 3.486191 14 H 5.998391 5.559130 3.718393 2.769580 2.140162 15 H 5.934213 4.765369 2.439824 3.486051 2.136802 16 H 5.559308 5.998593 4.919357 2.140308 2.769766 11 12 13 14 15 11 C 0.000000 12 C 2.942669 0.000000 13 H 4.021740 1.079530 0.000000 14 H 1.079942 2.700654 3.721941 0.000000 15 H 1.079522 4.021745 5.100952 1.800119 0.000000 16 H 2.700775 1.079946 1.800116 2.085528 3.722056 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 -0.689920 -1.415720 0.040826 2 6 0 -1.848238 -0.728755 0.027425 3 6 0 -1.848366 0.728437 -0.027160 4 6 0 -0.690171 1.415605 -0.041146 5 1 0 -0.673986 -2.504847 0.080613 6 1 0 -2.815451 -1.227747 0.055720 7 1 0 -2.815684 1.227237 -0.055271 8 1 0 -0.674369 2.504726 -0.081026 9 6 0 0.620607 -0.743717 -0.003348 10 6 0 0.620449 0.743859 0.003080 11 6 0 1.749270 1.470489 0.053850 12 6 0 1.749710 -1.470213 -0.053716 13 1 0 1.761698 -2.549666 -0.058328 14 1 0 2.738183 1.038578 0.096018 15 1 0 1.761011 2.549934 0.059066 16 1 0 2.738560 -1.038123 -0.095658 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2161822 2.3559382 1.3610931 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 186.6689888549 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\xylylene_min_pm6_2.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) = 0.872911449874E-01 A.U. after 2 cycles NFock= 1 Conv=0.82D-09 -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=4.74D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.27D-02 Max=4.98D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.18D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.85D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.74D-04 Max=1.20D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.73D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.98D-06 Max=2.04D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 39 RMS=4.98D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=4.93D-08 Max=2.67D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.00D-09 Max=4.40D-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 -- -1.08635 -1.00932 -0.98687 -0.89963 -0.83285 Alpha occ. eigenvalues -- -0.76404 -0.71667 -0.62556 -0.60211 -0.58943 Alpha occ. eigenvalues -- -0.52467 -0.52041 -0.50368 -0.48926 -0.48376 Alpha occ. eigenvalues -- -0.44511 -0.42339 -0.39626 -0.39478 -0.31578 Alpha virt. eigenvalues -- -0.02495 0.04202 0.04229 0.09814 0.14374 Alpha virt. eigenvalues -- 0.14652 0.15760 0.17103 0.19251 0.20048 Alpha virt. eigenvalues -- 0.20142 0.21487 0.21792 0.22065 0.22225 Alpha virt. eigenvalues -- 0.22525 0.22714 0.23029 0.23125 0.24278 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169429 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.138164 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.138152 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169435 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849243 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853862 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853864 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849240 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.937894 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.937894 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366097 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.366076 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 H 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 10 C 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 0.843587 0.000000 0.000000 0.000000 14 H 0.000000 0.841737 0.000000 0.000000 15 H 0.000000 0.000000 0.843579 0.000000 16 H 0.000000 0.000000 0.000000 0.841747 Mulliken charges: 1 1 C -0.169429 2 C -0.138164 3 C -0.138152 4 C -0.169435 5 H 0.150757 6 H 0.146138 7 H 0.146136 8 H 0.150760 9 C 0.062106 10 C 0.062106 11 C -0.366097 12 C -0.366076 13 H 0.156413 14 H 0.158263 15 H 0.156421 16 H 0.158253 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018672 2 C 0.007974 3 C 0.007984 4 C -0.018675 9 C 0.062106 10 C 0.062106 11 C -0.051413 12 C -0.051410 APT charges: 1 1 C -0.193610 2 C -0.153277 3 C -0.153243 4 C -0.193629 5 H 0.172933 6 H 0.178341 7 H 0.178336 8 H 0.172942 9 C 0.072234 10 C 0.072286 11 C -0.463490 12 C -0.463461 13 H 0.221083 14 H 0.165706 15 H 0.221090 16 H 0.165709 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020677 2 C 0.025064 3 C 0.025093 4 C -0.020687 9 C 0.072234 10 C 0.072286 11 C -0.076694 12 C -0.076669 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2479 Y= 0.0000 Z= 0.0007 Tot= 0.2479 N-N= 1.866689888549D+02 E-N=-3.231352906755D+02 KE=-2.480818606424D+01 Exact polarizability: 107.255 -0.007 101.780 -0.005 1.023 13.194 Approx polarizability: 84.693 -0.003 65.393 -0.004 0.316 8.530 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 --- -2.0316 -0.2058 -0.0280 0.0534 2.0189 3.5247 Low frequencies --- 12.5720 194.3438 336.6931 Diagonal vibrational polarizability: 2.8306400 2.6661750 10.7922757 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 -- 12.3178 194.3437 336.6931 Red. masses -- 3.1296 3.1764 2.5190 Frc consts -- 0.0003 0.0707 0.1682 IR Inten -- 0.0007 0.8175 0.0664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.18 0.00 0.00 -0.18 0.03 0.03 0.00 2 6 0.00 0.00 0.12 0.00 0.01 0.16 0.02 0.00 -0.01 3 6 0.00 0.00 -0.12 0.00 0.01 0.16 0.02 0.00 0.01 4 6 0.00 0.00 -0.18 0.00 0.00 -0.18 0.03 -0.03 0.00 5 1 0.01 0.01 0.35 -0.01 -0.01 -0.40 0.02 0.03 0.00 6 1 0.00 0.01 0.24 0.00 0.01 0.34 0.03 -0.01 -0.02 7 1 0.00 -0.01 -0.24 0.00 0.01 0.34 0.03 0.01 0.02 8 1 0.01 -0.01 -0.35 0.01 -0.01 -0.40 0.02 -0.03 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 -0.15 0.06 0.00 0.00 10 6 0.00 0.00 0.01 0.00 0.00 -0.15 0.06 0.00 0.00 11 6 -0.01 0.00 0.23 -0.02 0.00 0.13 -0.09 0.23 0.00 12 6 -0.01 0.00 -0.23 0.01 0.00 0.13 -0.09 -0.23 0.00 13 1 -0.01 0.00 -0.25 0.02 0.00 0.22 -0.36 -0.24 0.00 14 1 -0.02 0.00 0.41 -0.02 0.00 0.28 0.01 0.49 0.01 15 1 -0.01 0.00 0.25 -0.02 0.00 0.22 -0.36 0.24 0.00 16 1 -0.02 0.00 -0.40 0.02 0.00 0.28 0.01 -0.49 -0.01 4 5 6 A A A Frequencies -- 386.4993 408.8958 420.2069 Red. masses -- 2.0951 2.2945 2.9360 Frc consts -- 0.1844 0.2260 0.3054 IR Inten -- 0.0024 8.7676 2.4607 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.03 0.02 0.11 -0.06 -0.02 0.03 2 6 0.00 0.01 0.17 0.02 -0.01 -0.04 0.00 0.12 -0.01 3 6 0.00 -0.01 -0.17 -0.02 -0.01 -0.04 0.00 0.12 -0.01 4 6 0.00 0.00 0.09 -0.03 0.02 0.11 0.06 -0.02 0.03 5 1 0.00 0.00 -0.10 0.05 0.03 0.44 -0.21 -0.01 0.11 6 1 0.00 0.02 0.58 0.03 -0.03 0.02 -0.04 0.18 0.00 7 1 0.00 -0.02 -0.58 -0.03 -0.03 0.02 0.04 0.18 0.00 8 1 0.00 0.00 0.10 -0.05 0.03 0.44 0.21 -0.01 0.11 9 6 0.00 0.00 -0.10 0.01 0.03 -0.19 0.03 -0.18 -0.03 10 6 0.00 0.00 0.10 -0.01 0.03 -0.19 -0.03 -0.18 -0.03 11 6 0.00 0.01 -0.03 0.01 -0.03 0.06 -0.17 0.03 0.00 12 6 0.00 -0.01 0.03 -0.01 -0.03 0.06 0.17 0.03 0.00 13 1 -0.01 -0.01 -0.13 -0.07 -0.03 0.46 0.46 0.04 0.07 14 1 0.02 0.02 -0.30 -0.01 -0.10 -0.12 -0.06 0.30 -0.03 15 1 -0.01 0.01 0.13 0.07 -0.03 0.46 -0.46 0.04 0.07 16 1 0.02 -0.02 0.30 0.01 -0.10 -0.12 0.06 0.31 -0.03 7 8 9 A A A Frequencies -- 475.2718 553.5839 576.5086 Red. masses -- 4.6049 6.6496 1.0731 Frc consts -- 0.6129 1.2006 0.2101 IR Inten -- 0.6337 0.8483 12.2866 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.11 -0.02 -0.05 0.35 0.01 0.00 0.00 0.02 2 6 0.17 0.11 0.00 -0.28 0.02 -0.01 0.00 0.00 -0.01 3 6 -0.17 0.11 0.00 -0.28 -0.02 0.01 0.00 0.00 -0.01 4 6 -0.17 0.11 -0.02 -0.05 -0.35 -0.01 0.00 0.00 0.02 5 1 0.08 0.10 -0.09 -0.03 0.33 0.06 0.01 0.01 0.25 6 1 0.23 -0.04 -0.01 -0.15 -0.20 -0.03 0.00 0.00 0.11 7 1 -0.23 -0.04 -0.01 -0.15 0.20 0.03 0.00 0.00 0.11 8 1 -0.08 0.10 -0.09 -0.03 -0.33 -0.06 -0.01 0.01 0.25 9 6 0.19 -0.01 0.05 0.16 0.02 -0.01 0.00 0.00 -0.05 10 6 -0.19 -0.01 0.05 0.16 -0.02 0.01 0.00 0.00 -0.05 11 6 -0.11 -0.17 -0.02 0.16 0.02 0.01 0.00 0.00 0.01 12 6 0.11 -0.17 -0.02 0.16 -0.02 -0.01 0.00 0.00 0.01 13 1 -0.13 -0.18 -0.12 0.15 -0.02 -0.08 -0.02 0.00 -0.43 14 1 -0.20 -0.39 0.02 0.17 0.02 -0.07 -0.02 0.00 0.48 15 1 0.13 -0.18 -0.12 0.15 0.02 0.08 0.02 0.00 -0.43 16 1 0.20 -0.39 0.02 0.17 -0.03 0.07 0.02 0.00 0.48 10 11 12 A A A Frequencies -- 595.3489 707.6209 805.2087 Red. masses -- 1.1240 2.6665 1.2837 Frc consts -- 0.2347 0.7867 0.4904 IR Inten -- 0.0333 0.0373 71.7264 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.05 0.00 0.00 -0.02 0.00 0.02 0.07 2 6 -0.01 0.00 0.04 0.00 0.00 0.07 -0.02 -0.01 0.05 3 6 -0.01 0.00 -0.04 0.00 0.00 -0.07 0.02 -0.01 0.05 4 6 0.00 -0.01 0.05 0.00 0.00 0.02 0.00 0.02 0.07 5 1 -0.01 0.00 -0.20 -0.02 -0.02 -0.48 0.00 0.00 -0.32 6 1 0.00 0.00 0.12 0.00 0.00 0.06 -0.03 -0.03 -0.59 7 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.03 -0.03 -0.59 8 1 -0.01 0.00 0.20 -0.02 0.02 0.48 0.00 0.00 -0.32 9 6 0.01 0.00 0.03 0.01 0.00 0.26 0.01 0.00 -0.06 10 6 0.01 0.00 -0.03 0.01 0.00 -0.26 -0.01 0.00 -0.06 11 6 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 12 6 0.01 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 13 1 0.02 0.00 0.45 -0.01 0.00 -0.43 0.00 0.00 -0.06 14 1 -0.01 0.00 0.48 0.00 -0.01 -0.08 -0.02 -0.01 0.16 15 1 0.02 0.00 -0.45 -0.01 0.00 0.43 -0.01 0.00 -0.06 16 1 -0.01 0.00 -0.48 0.00 0.01 0.08 0.02 -0.01 0.16 13 14 15 A A A Frequencies -- 817.9283 836.7169 895.7061 Red. masses -- 5.5651 3.4472 1.5252 Frc consts -- 2.1936 1.4219 0.7210 IR Inten -- 3.2077 0.7413 0.0249 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.21 0.03 -0.12 -0.16 0.01 0.00 0.00 0.10 2 6 0.30 0.16 0.01 -0.06 -0.02 0.00 0.00 0.00 0.08 3 6 -0.30 0.16 0.01 -0.06 0.02 0.00 0.00 0.00 -0.08 4 6 -0.07 -0.21 0.03 -0.12 0.16 -0.01 0.00 0.00 -0.10 5 1 -0.09 -0.20 -0.10 -0.26 -0.15 0.03 -0.01 -0.02 -0.56 6 1 0.32 0.04 -0.18 -0.14 0.11 0.00 0.00 -0.01 -0.39 7 1 -0.32 0.04 -0.18 -0.14 -0.11 0.00 0.00 0.01 0.39 8 1 0.09 -0.20 -0.10 -0.26 0.15 -0.03 -0.01 0.02 0.56 9 6 -0.13 -0.01 -0.03 0.05 -0.16 0.00 0.00 0.00 -0.08 10 6 0.13 -0.01 -0.03 0.05 0.16 0.00 0.00 0.00 0.08 11 6 0.14 0.05 0.01 0.12 0.15 0.01 0.00 0.00 0.00 12 6 -0.14 0.05 0.01 0.12 -0.15 -0.01 0.00 0.00 0.00 13 1 -0.01 0.06 -0.01 0.49 -0.13 -0.02 0.01 0.00 0.06 14 1 0.21 0.22 0.07 0.03 -0.11 0.00 0.00 0.00 -0.10 15 1 0.01 0.06 -0.01 0.49 0.13 0.02 0.01 0.00 -0.06 16 1 -0.21 0.22 0.07 0.03 0.11 0.00 0.00 0.00 0.10 16 17 18 A A A Frequencies -- 951.8972 954.0533 958.8982 Red. masses -- 1.5674 1.5641 1.4504 Frc consts -- 0.8368 0.8388 0.7857 IR Inten -- 6.0008 2.6899 0.0479 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.08 0.00 0.05 0.10 0.00 0.00 0.00 -0.11 2 6 0.04 0.02 0.00 0.00 -0.03 -0.01 0.00 0.00 0.08 3 6 0.04 -0.02 0.00 0.00 -0.02 -0.01 0.00 0.00 0.08 4 6 0.05 -0.08 0.00 -0.05 0.10 0.00 0.00 0.00 -0.11 5 1 0.06 0.07 0.00 0.11 0.08 -0.04 0.02 0.02 0.54 6 1 0.08 -0.05 0.01 0.08 -0.16 0.04 0.00 -0.03 -0.42 7 1 0.08 0.05 -0.01 -0.08 -0.16 0.04 0.00 -0.03 -0.42 8 1 0.05 -0.07 0.00 -0.11 0.08 -0.04 -0.02 0.03 0.54 9 6 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 0.02 10 6 -0.03 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 0.02 11 6 -0.09 0.08 0.00 0.07 -0.08 0.00 0.01 0.00 0.01 12 6 -0.09 -0.08 0.00 -0.07 -0.08 0.00 -0.01 0.00 0.01 13 1 0.43 -0.04 -0.01 0.42 -0.04 -0.02 0.02 0.00 -0.02 14 1 -0.27 -0.44 -0.02 0.25 0.42 0.02 0.02 0.03 -0.10 15 1 0.43 0.04 0.01 -0.43 -0.04 -0.02 -0.02 0.00 -0.02 16 1 -0.27 0.45 0.02 -0.25 0.41 0.02 -0.02 0.03 -0.10 19 20 21 A A A Frequencies -- 983.7693 1029.1932 1036.8061 Red. masses -- 1.6672 1.3926 1.3613 Frc consts -- 0.9507 0.8691 0.8622 IR Inten -- 0.0001 0.1896 187.5532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 -0.01 -0.14 0.00 0.00 0.01 0.00 0.00 0.01 3 6 0.00 0.01 0.14 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 -0.01 5 1 -0.01 -0.01 -0.37 0.00 0.00 0.06 0.00 0.00 0.07 6 1 0.01 0.02 0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 7 1 0.01 -0.02 -0.57 0.00 0.00 0.02 0.00 0.00 -0.01 8 1 -0.01 0.01 0.37 0.00 0.00 -0.06 0.00 0.00 0.07 9 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.04 10 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 11 6 0.00 0.00 0.01 0.00 0.00 0.12 0.01 0.00 -0.12 12 6 0.00 0.00 -0.01 0.00 0.00 -0.12 -0.01 0.00 -0.12 13 1 0.00 0.00 0.05 0.01 0.00 0.48 0.02 0.00 0.49 14 1 0.01 0.01 -0.07 0.02 0.01 -0.49 -0.02 0.00 0.48 15 1 0.00 0.00 -0.05 0.01 0.00 -0.49 -0.02 0.00 0.49 16 1 0.01 -0.01 0.07 0.02 -0.01 0.49 0.02 0.00 0.49 22 23 24 A A A Frequencies -- 1099.0011 1163.5328 1194.4558 Red. masses -- 1.8777 1.4189 1.0638 Frc consts -- 1.3362 1.1317 0.8943 IR Inten -- 3.3543 16.1237 3.3900 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 2 6 0.09 0.16 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 3 6 0.09 -0.16 0.01 0.01 0.01 0.00 0.00 0.00 0.00 4 6 -0.03 -0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 5 1 -0.58 0.06 0.01 0.31 -0.05 0.00 0.30 0.01 -0.01 6 1 -0.03 0.34 -0.01 -0.26 0.50 -0.02 -0.29 0.56 -0.02 7 1 -0.03 -0.34 0.01 0.26 0.50 -0.02 -0.29 -0.56 0.02 8 1 -0.58 -0.06 -0.01 -0.31 -0.05 0.00 0.30 -0.01 0.01 9 6 -0.01 -0.03 0.00 0.06 0.08 0.00 0.02 0.04 0.00 10 6 -0.01 0.03 0.00 -0.06 0.08 0.00 0.02 -0.04 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 -0.01 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 -0.07 -0.01 0.00 -0.23 -0.03 -0.01 0.04 0.00 0.00 16 1 0.03 -0.04 0.00 -0.04 0.08 0.00 -0.02 0.04 0.00 25 26 27 A A A Frequencies -- 1267.7475 1314.9133 1330.3448 Red. masses -- 1.3565 1.2502 1.1735 Frc consts -- 1.2845 1.2735 1.2236 IR Inten -- 0.0139 7.4076 33.0234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.07 -0.04 0.00 -0.02 0.02 0.00 2 6 0.00 -0.02 0.00 -0.01 0.05 0.00 0.02 0.05 0.00 3 6 0.00 -0.02 0.00 0.01 0.05 0.00 0.02 -0.05 0.00 4 6 0.01 -0.03 0.00 0.07 -0.04 0.00 -0.02 -0.02 0.00 5 1 -0.67 -0.04 0.01 0.16 -0.02 0.00 0.21 0.02 0.00 6 1 0.00 -0.04 0.00 0.17 -0.33 0.01 0.06 -0.04 0.00 7 1 0.00 -0.04 0.00 -0.17 -0.33 0.01 0.06 0.04 0.00 8 1 0.67 -0.04 0.01 -0.16 -0.02 0.00 0.21 -0.02 0.00 9 6 0.07 0.09 0.00 0.00 0.05 0.00 -0.06 -0.02 0.00 10 6 -0.07 0.09 0.00 0.00 0.05 0.00 -0.06 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 -0.01 0.43 0.01 -0.02 0.44 0.02 -0.02 14 1 0.04 0.08 0.00 -0.14 -0.34 -0.01 0.18 0.46 0.01 15 1 -0.14 -0.02 -0.01 -0.43 0.01 -0.02 0.44 -0.02 0.02 16 1 -0.04 0.08 0.00 0.14 -0.34 -0.01 0.18 -0.46 -0.01 28 29 30 A A A Frequencies -- 1354.5588 1377.9637 1414.6747 Red. masses -- 1.5157 1.7703 6.0001 Frc consts -- 1.6386 1.9804 7.0749 IR Inten -- 2.0916 4.1803 23.2326 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.05 0.00 -0.06 0.01 0.00 -0.19 -0.13 0.01 2 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 0.21 -0.01 3 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 -0.21 0.01 4 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 -0.19 0.13 -0.01 5 1 -0.20 0.03 0.00 0.53 0.03 -0.01 0.08 -0.06 0.00 6 1 -0.15 0.32 -0.01 0.12 -0.12 0.00 0.24 -0.36 0.01 7 1 0.15 0.32 -0.01 0.12 0.12 0.00 0.24 0.36 -0.01 8 1 0.20 0.03 0.00 0.53 -0.03 0.01 0.08 0.06 0.00 9 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 0.19 0.31 -0.01 10 6 0.07 -0.04 0.00 -0.04 0.10 0.00 0.19 -0.31 0.01 11 6 0.04 0.05 0.00 0.06 0.02 0.00 -0.04 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 -0.01 -0.34 -0.04 0.01 0.23 0.02 -0.01 14 1 -0.15 -0.41 -0.01 -0.04 -0.19 0.00 -0.06 -0.12 0.00 15 1 -0.34 0.04 -0.01 -0.34 0.04 -0.01 0.23 -0.02 0.01 16 1 0.15 -0.41 -0.01 -0.04 0.19 0.00 -0.06 0.12 0.00 31 32 33 A A A Frequencies -- 1715.7421 1748.6163 1749.1541 Red. masses -- 10.1062 9.5450 9.6499 Frc consts -- 17.5283 17.1955 17.3952 IR Inten -- 0.3172 1.0455 1.2186 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.18 0.00 0.23 -0.13 0.00 -0.07 0.01 0.00 2 6 -0.31 0.30 -0.01 -0.27 0.18 0.00 0.05 0.00 0.00 3 6 -0.31 -0.30 0.01 0.15 0.06 0.00 -0.23 -0.17 0.00 4 6 0.40 0.18 0.00 -0.15 -0.06 0.00 0.19 0.12 0.00 5 1 -0.04 -0.17 0.01 0.09 -0.13 0.00 0.08 0.00 0.00 6 1 -0.22 0.05 0.00 -0.08 -0.16 0.01 -0.04 0.11 0.00 7 1 -0.22 -0.05 0.00 -0.01 -0.16 0.01 -0.09 0.11 0.00 8 1 -0.04 0.17 -0.01 0.03 -0.05 0.00 0.11 0.12 0.00 9 6 -0.14 0.08 0.00 0.46 -0.32 -0.02 0.13 -0.15 -0.01 10 6 -0.14 -0.07 0.00 -0.07 0.01 0.00 0.47 0.35 0.02 11 6 0.07 0.06 0.00 0.06 0.03 0.00 -0.41 -0.26 -0.02 12 6 0.07 -0.06 0.00 -0.40 0.25 0.02 -0.11 0.08 0.01 13 1 0.01 -0.06 0.00 0.02 0.24 0.00 -0.04 0.07 0.00 14 1 0.03 -0.01 0.00 0.04 -0.03 0.00 -0.24 0.13 -0.01 15 1 0.01 0.06 0.00 -0.04 0.04 0.00 0.00 -0.25 0.00 16 1 0.03 0.01 0.00 -0.23 -0.13 0.01 -0.06 -0.03 0.00 34 35 36 A A A Frequencies -- 1766.0406 2727.0492 2727.1721 Red. masses -- 9.7993 1.0943 1.0955 Frc consts -- 18.0072 4.7947 4.8006 IR Inten -- 0.0319 38.4503 42.0300 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.14 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.34 -0.13 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 -0.10 -0.15 0.01 0.00 0.10 0.00 0.00 -0.04 0.00 6 1 -0.03 -0.19 0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 7 1 0.03 -0.19 0.01 0.03 -0.01 0.00 0.02 -0.01 0.00 8 1 0.11 -0.15 0.01 0.00 0.07 0.00 0.00 0.09 0.00 9 6 -0.30 0.12 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.31 0.12 0.01 0.00 0.00 0.00 0.00 0.01 0.00 11 6 -0.19 -0.12 -0.01 -0.02 0.03 0.00 -0.04 0.06 0.00 12 6 0.19 -0.12 -0.01 0.04 0.06 0.00 -0.03 -0.04 0.00 13 1 -0.02 -0.12 0.00 0.05 -0.58 0.00 -0.03 0.32 0.00 14 1 -0.10 0.05 0.00 0.33 -0.12 0.01 0.61 -0.22 0.03 15 1 0.02 -0.13 0.00 -0.03 -0.32 0.00 -0.05 -0.58 0.00 16 1 0.10 0.05 0.00 -0.60 -0.22 0.03 0.34 0.12 -0.01 37 38 39 A A A Frequencies -- 2745.0446 2748.6978 2755.6222 Red. masses -- 1.0700 1.0692 1.0734 Frc consts -- 4.7504 4.7597 4.8022 IR Inten -- 94.2261 40.4493 100.9340 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 2 6 0.03 0.01 0.00 0.03 0.01 0.00 -0.04 -0.02 0.00 3 6 -0.03 0.01 0.00 0.03 -0.01 0.00 0.04 -0.02 0.00 4 6 -0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 5 1 -0.01 0.54 -0.02 -0.01 0.60 -0.02 -0.01 0.45 -0.02 6 1 -0.40 -0.20 0.01 -0.32 -0.16 0.01 0.48 0.24 -0.01 7 1 0.40 -0.20 0.01 -0.32 0.16 -0.01 -0.48 0.24 -0.01 8 1 0.01 0.53 -0.02 -0.01 -0.60 0.02 0.01 0.45 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 16 1 0.06 0.02 0.00 0.06 0.02 0.00 0.05 0.02 0.00 40 41 42 A A A Frequencies -- 2764.4058 2781.9253 2788.8245 Red. masses -- 1.0802 1.0544 1.0545 Frc consts -- 4.8638 4.8076 4.8323 IR Inten -- 188.8632 238.5133 116.1340 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 -0.04 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 -0.04 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 -0.01 0.35 -0.01 0.00 0.02 0.00 0.00 0.07 0.00 6 1 0.54 0.27 -0.02 0.03 0.02 0.00 0.06 0.03 0.00 7 1 0.54 -0.27 0.02 -0.03 0.02 0.00 0.06 -0.03 0.00 8 1 -0.01 -0.35 0.01 0.00 0.02 0.00 0.00 -0.07 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.52 0.00 14 1 0.07 -0.03 0.00 0.43 -0.19 0.02 -0.43 0.19 -0.02 15 1 0.00 0.06 0.00 0.01 0.52 0.00 -0.01 -0.53 0.00 16 1 0.07 0.03 0.00 -0.43 -0.19 0.02 -0.42 -0.18 0.02 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 -- 561.14396 766.039271325.94988 X 1.00000 0.00000 0.00001 Y 0.00000 1.00000 -0.00027 Z -0.00001 0.00027 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) 0.15435 0.11307 0.06532 Rotational constants (GHZ): 3.21618 2.35594 1.36109 Zero-point vibrational energy 325820.6 (Joules/Mol) 77.87300 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.72 279.62 484.43 556.09 588.31 (Kelvin) 604.58 683.81 796.48 829.47 856.57 1018.11 1158.51 1176.81 1203.85 1288.72 1369.57 1372.67 1379.64 1415.42 1480.78 1491.73 1581.22 1674.06 1718.55 1824.00 1891.86 1914.07 1948.91 1982.58 2035.40 2468.57 2515.87 2516.64 2540.94 3923.61 3923.79 3949.50 3954.76 3964.72 3977.36 4002.57 4012.49 Zero-point correction= 0.124099 (Hartree/Particle) Thermal correction to Energy= 0.131218 Thermal correction to Enthalpy= 0.132162 Thermal correction to Gibbs Free Energy= 0.091467 Sum of electronic and zero-point Energies= 0.211390 Sum of electronic and thermal Energies= 0.218509 Sum of electronic and thermal Enthalpies= 0.219454 Sum of electronic and thermal Free Energies= 0.178758 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.341 27.506 85.651 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 17.980 Vibration 1 0.593 1.987 7.597 Vibration 2 0.635 1.848 2.186 Vibration 3 0.717 1.602 1.228 Vibration 4 0.755 1.499 1.014 Vibration 5 0.773 1.451 0.931 Vibration 6 0.783 1.426 0.891 Vibration 7 0.832 1.305 0.723 Vibration 8 0.909 1.132 0.537 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.847860D-42 -42.071676 -96.873614 Total V=0 0.102226D+16 15.009560 34.560790 Vib (Bot) 0.751890D-55 -55.123846 -126.927346 Vib (Bot) 1 0.168208D+02 1.225846 2.822614 Vib (Bot) 2 0.102818D+01 0.012071 0.027794 Vib (Bot) 3 0.552645D+00 -0.257554 -0.593039 Vib (Bot) 4 0.465666D+00 -0.331925 -0.764286 Vib (Bot) 5 0.433040D+00 -0.363472 -0.836925 Vib (Bot) 6 0.417798D+00 -0.379034 -0.872757 Vib (Bot) 7 0.353321D+00 -0.451831 -1.040379 Vib (Bot) 8 0.282509D+00 -0.548968 -1.264047 Vib (Bot) 9 0.265243D+00 -0.576357 -1.327110 Vib (Bot) 10 0.252010D+00 -0.598583 -1.378288 Vib (V=0) 0.906547D+02 1.957390 4.507058 Vib (V=0) 1 0.173282D+02 1.238753 2.852334 Vib (V=0) 2 0.164331D+01 0.215720 0.496713 Vib (V=0) 3 0.124526D+01 0.095261 0.219347 Vib (V=0) 4 0.118326D+01 0.073080 0.168274 Vib (V=0) 5 0.116146D+01 0.065003 0.149674 Vib (V=0) 6 0.115158D+01 0.061294 0.141134 Vib (V=0) 7 0.111224D+01 0.046198 0.106374 Vib (V=0) 8 0.107429D+01 0.031122 0.071662 Vib (V=0) 9 0.106600D+01 0.027756 0.063911 Vib (V=0) 10 0.105992D+01 0.025273 0.058192 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270254D+06 5.431773 12.507119 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020422 0.000009062 0.000018669 2 6 0.000043660 -0.000005866 0.000006076 3 6 -0.000053282 -0.000011954 0.000014297 4 6 0.000020385 0.000054971 -0.000049287 5 1 0.000014900 -0.000002977 0.000003945 6 1 -0.000004304 -0.000013205 -0.000017953 7 1 0.000005361 -0.000015718 0.000011084 8 1 -0.000020006 0.000003583 0.000005609 9 6 -0.000027284 -0.000050634 -0.000033842 10 6 0.000145648 0.000080424 0.000078182 11 6 -0.000025905 -0.000098488 -0.000058852 12 6 -0.000056467 0.000051646 -0.000001157 13 1 -0.000015001 0.000000238 -0.000003509 14 1 -0.000006831 -0.000003230 0.000011873 15 1 -0.000001200 -0.000010547 0.000018420 16 1 0.000000748 0.000012695 -0.000003555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145648 RMS 0.000038860 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000118797 RMS 0.000024915 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 --- 0.00008 0.00750 0.00976 0.01696 0.01842 Eigenvalues --- 0.02030 0.02119 0.02311 0.02338 0.02894 Eigenvalues --- 0.03046 0.04437 0.04448 0.08568 0.08593 Eigenvalues --- 0.10410 0.10601 0.10769 0.10933 0.11206 Eigenvalues --- 0.11219 0.14610 0.14730 0.15335 0.16539 Eigenvalues --- 0.18475 0.26236 0.26375 0.26901 0.26946 Eigenvalues --- 0.27527 0.27963 0.28031 0.28090 0.37849 Eigenvalues --- 0.38719 0.39886 0.42573 0.66326 0.71783 Eigenvalues --- 0.75037 0.76616 Angle between quadratic step and forces= 87.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02231095 RMS(Int)= 0.00011407 Iteration 2 RMS(Cart)= 0.00019761 RMS(Int)= 0.00002621 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54503 -0.00002 0.00000 -0.00004 -0.00003 2.54500 R2 2.05974 0.00002 0.00000 0.00011 0.00011 2.05985 R3 2.78440 -0.00001 0.00000 -0.00003 -0.00005 2.78435 R4 2.75563 0.00003 0.00000 -0.00003 0.00000 2.75562 R5 2.05737 -0.00002 0.00000 -0.00005 -0.00005 2.05732 R6 2.54504 -0.00003 0.00000 -0.00005 -0.00004 2.54500 R7 2.05737 -0.00002 0.00000 -0.00005 -0.00005 2.05732 R8 2.05974 0.00002 0.00000 0.00012 0.00012 2.05985 R9 2.78433 0.00003 0.00000 0.00003 0.00002 2.78435 R10 2.81114 -0.00010 0.00000 -0.00025 -0.00028 2.81086 R11 2.53900 -0.00009 0.00000 0.00000 0.00000 2.53900 R12 2.53872 0.00012 0.00000 0.00029 0.00029 2.53900 R13 2.04079 0.00000 0.00000 0.00002 0.00002 2.04081 R14 2.04000 0.00000 0.00000 -0.00004 -0.00004 2.03996 R15 2.04002 -0.00002 0.00000 -0.00006 -0.00006 2.03996 R16 2.04080 -0.00001 0.00000 0.00001 0.00001 2.04081 A1 2.12072 0.00001 0.00000 -0.00018 -0.00015 2.12057 A2 2.13180 -0.00001 0.00000 0.00032 0.00026 2.13206 A3 2.03065 0.00000 0.00000 -0.00013 -0.00010 2.03055 A4 2.10618 0.00000 0.00000 0.00004 0.00002 2.10620 A5 2.12944 0.00000 0.00000 -0.00002 0.00000 2.12944 A6 2.04756 0.00000 0.00000 -0.00003 -0.00001 2.04754 A7 2.10620 -0.00001 0.00000 0.00003 0.00000 2.10620 A8 2.04753 0.00000 0.00000 0.00000 0.00002 2.04755 A9 2.12946 0.00000 0.00000 -0.00003 -0.00002 2.12944 A10 2.12079 0.00000 0.00000 -0.00025 -0.00022 2.12057 A11 2.13179 -0.00001 0.00000 0.00034 0.00027 2.13206 A12 2.03059 0.00001 0.00000 -0.00007 -0.00004 2.03055 A13 2.04412 0.00002 0.00000 0.00056 0.00045 2.04457 A14 2.09667 0.00001 0.00000 -0.00047 -0.00041 2.09625 A15 2.14238 -0.00004 0.00000 -0.00008 -0.00003 2.14235 A16 2.04415 0.00001 0.00000 0.00053 0.00042 2.04457 A17 2.09666 0.00003 0.00000 -0.00046 -0.00040 2.09626 A18 2.14236 -0.00003 0.00000 -0.00006 -0.00001 2.14235 A19 2.15866 0.00000 0.00000 0.00001 0.00001 2.15867 A20 2.15335 0.00001 0.00000 0.00006 0.00006 2.15342 A21 1.97117 -0.00001 0.00000 -0.00007 -0.00007 1.97110 A22 2.15336 0.00000 0.00000 0.00005 0.00005 2.15342 A23 2.15867 -0.00001 0.00000 -0.00001 -0.00001 2.15867 A24 1.97115 0.00000 0.00000 -0.00004 -0.00004 1.97110 D1 -3.14069 0.00000 0.00000 -0.00030 -0.00030 -3.14099 D2 0.00015 0.00000 0.00000 0.00014 0.00014 0.00030 D3 -0.00404 0.00001 0.00000 0.00191 0.00191 -0.00213 D4 3.13680 0.00001 0.00000 0.00236 0.00236 3.13916 D5 0.05083 0.00000 0.00000 -0.02170 -0.02170 0.02913 D6 -3.08503 0.00000 0.00000 -0.02404 -0.02404 -3.10907 D7 -3.09547 0.00000 0.00000 -0.01959 -0.01959 -3.11506 D8 0.05186 0.00000 0.00000 -0.02193 -0.02193 0.02992 D9 -0.02078 -0.00001 0.00000 0.00842 0.00842 -0.01236 D10 3.12122 -0.00001 0.00000 0.00831 0.00831 3.12953 D11 3.12153 -0.00001 0.00000 0.00800 0.00800 3.12953 D12 -0.01966 -0.00001 0.00000 0.00789 0.00789 -0.01177 D13 -3.14078 0.00000 0.00000 -0.00021 -0.00021 -3.14099 D14 -0.00462 0.00001 0.00000 0.00249 0.00248 -0.00213 D15 0.00039 -0.00001 0.00000 -0.00009 -0.00010 0.00030 D16 3.13655 0.00001 0.00000 0.00260 0.00260 3.13916 D17 0.05138 -0.00001 0.00000 -0.02225 -0.02226 0.02913 D18 -3.08416 -0.00001 0.00000 -0.02491 -0.02491 -3.10907 D19 -3.09537 0.00000 0.00000 -0.01969 -0.01969 -3.11506 D20 0.05227 0.00000 0.00000 -0.02234 -0.02234 0.02992 D21 -0.07185 0.00001 0.00000 0.03073 0.03073 -0.04112 D22 3.06352 0.00001 0.00000 0.03346 0.03346 3.09698 D23 3.06384 0.00000 0.00000 0.03314 0.03314 3.09698 D24 -0.08397 0.00000 0.00000 0.03587 0.03587 -0.04811 D25 -0.00668 0.00000 0.00000 0.00283 0.00283 -0.00386 D26 3.13280 0.00000 0.00000 0.00380 0.00380 3.13661 D27 3.14098 0.00000 0.00000 0.00035 0.00035 3.14133 D28 -0.00272 0.00001 0.00000 0.00132 0.00132 -0.00139 D29 3.13262 0.00001 0.00000 0.00399 0.00399 3.13661 D30 -0.00634 -0.00002 0.00000 0.00249 0.00249 -0.00386 D31 -0.00257 0.00001 0.00000 0.00118 0.00118 -0.00139 D32 -3.14154 -0.00002 0.00000 -0.00032 -0.00032 3.14133 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.076095 0.001800 NO RMS Displacement 0.022311 0.001200 NO Predicted change in Energy=-4.478862D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RPM6|ZDO|C8H8|QL2415|20-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.043312186,-1.4092084513,-0.3330834461|C,-0.81 54609191,-0.3067712248,-0.3801836279|C,-2.2467664854,-0.4114785167,-0. 6386228412|C,-2.819345345,-1.6104507154,-0.8586904142|H,1.0276231925,- 1.3467756996,-0.1401243478|H,-0.4068065564,0.6908843464,-0.2285968231| H,-2.8221242151,0.512757665,-0.6454622978|H,-3.8875556682,-1.704420161 2,-1.053935354|C,-0.5942280788,-2.761236769,-0.5319136862|C,-2.0424943 376,-2.862417222,-0.8562748859|C,-2.6426379953,-4.0289907286,-1.145652 9305|C,0.2007012163,-3.8377729193,-0.4120613488|H,1.2526656828,-3.7761 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I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 22:41:58 2017.