From owner-chemistry@ccl.net Sat Dec 31 09:44:00 2011 From: "Enrico D Ortenzio enrico.dortenzio===hotmail.it" To: CCL Subject: CCL:G: tdft Ir Message-Id: <-46098-111231074136-3369-QHWnDoqpkxCJLwYXj4avsg]*[server.ccl.net> X-Original-From: "Enrico D Ortenzio" Date: Sat, 31 Dec 2011 07:41:29 -0500 Sent to CCL by: "Enrico D Ortenzio" [enrico.dortenzio:_:hotmail.it] now i get this: Entering Link 1 = C:\G03W\l1.exe PID= 2384. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.01 3-Mar-2003 31-Dec-2011 ********************************************* %chk=C:\Users\Enrico D\Desktop\Ir(ppy)3 testgrd.chk Default route: MaxDisk=4gb ---------------------------------------------------------------------- # td rb3lyp/gen geom=connectivity gfinput integral=grid=ultrafine iop( 6/7=3) pseudo=read scf=tight ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,74=-5,75=5/1,2,8,3; 4/7=1/1; 5/5=2,32=2,38=5/2; 8/6=1,10=1,27=536870912/1; 9/27=536870912,42=1/14; 6/7=3,8=2,9=2,10=2/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.99266 -2.99027 0. C -4.15443 -1.64631 0. C -2.90701 -0.75239 0. C -1.66855 -1.2372 0. C -1.48221 -2.76747 0. C -2.56861 -3.58646 0. C -2.91864 0.71553 0. C -4.02407 1.49013 0. C -3.83552 3.01035 0. C -2.57417 3.4998 0. C -1.37728 2.52137 0. N -1.57402 1.23462 0. C -1.49501 -2.45334 0. C -1.65551 2.66745 0. N -0.28224 -1.98033 0. C 0.8396 -2.88526 0. C 0.72154 -4.2298 0. C -0.68921 -4.82667 0. C -1.74382 -3.97912 0. C -1.82165 4.01778 0. C -0.59338 4.95304 0. C 0.65147 4.42122 0. C 0.80198 2.89388 0. C -0.23711 2.06373 0. C 2.10506 -2.14137 0. C 2.07903 2.16985 0. C 3.3026 2.7397 0. C 4.52478 1.81616 0. C 4.31789 0.4791 0. C 2.87206 -0.06808 0. N 1.85616 0.74582 0. C 3.13794 0.09991 0. C 1.90576 -0.82644 0. C 4.39038 -0.43157 0. C 4.58598 -1.96295 0. C 3.50288 -2.7749 0. Ir 0. 0.00006 0. H -4.84634 -3.63531 0. H -5.13378 -1.21529 0. H -0.49743 -3.18594 0. H -2.4355 -4.64817 0. H -5.00193 1.05573 0. H -4.67947 3.66809 0. H -2.40628 4.55654 0. H -0.3785 2.90519 0. H -2.32683 -1.78031 0. H -2.51026 2.02381 0. H 1.58672 -4.85936 0. H -0.83677 -5.88643 0. H -2.74291 -4.36217 0. H -2.8077 4.43327 0. H -0.72527 6.01487 0. H 1.51436 5.05394 0. H 3.41544 3.80373 0. H 5.5164 2.21807 0. H 5.14905 -0.19476 0. H 2.70496 -1.12495 0. H 3.00808 1.162 0. H 5.24334 0.21448 0. H 5.57142 -2.37983 0. H 3.61918 -3.83857 0. Stoichiometry C33H24IrN3 Framework group CS[SG(C33H24IrN3)] Deg. of freedom 119 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.997490 -2.983803 0.000000 2 6 0 -4.157090 -1.639585 0.000000 3 6 0 -2.908226 -0.747684 0.000000 4 6 0 -1.670551 -1.234494 0.000000 5 6 0 -1.486683 -2.765062 0.000000 6 6 0 -2.574413 -3.582298 0.000000 7 6 0 -2.917482 0.720252 0.000000 8 6 0 -4.021649 1.496646 0.000000 9 6 0 -3.830639 3.016552 0.000000 10 6 0 -2.568505 3.503964 0.000000 11 6 0 -1.373194 2.523600 0.000000 12 7 0 -1.572016 1.237163 0.000000 13 6 0 -1.498980 -2.450917 0.000000 14 6 0 -1.651187 2.670126 0.000000 15 7 0 -0.285447 -1.979867 0.000000 16 6 0 0.834930 -2.886611 0.000000 17 6 0 0.714690 -4.230960 0.000000 18 6 0 -0.697022 -4.825551 0.000000 19 6 0 -1.750260 -3.976293 0.000000 20 6 0 -1.815147 4.020725 0.000000 21 6 0 -0.585363 4.953998 0.000000 22 6 0 0.658627 4.420156 0.000000 23 6 0 0.806666 2.892573 0.000000 24 6 0 -0.233765 2.064108 0.000000 25 6 0 2.101593 -2.144776 0.000000 26 6 0 2.082536 2.166477 0.000000 27 6 0 3.307033 2.734345 0.000000 28 6 0 4.527714 1.808832 0.000000 29 6 0 4.318662 0.472106 0.000000 30 6 0 2.871945 -0.072733 0.000000 31 7 0 1.857361 0.742809 0.000000 32 6 0 3.138093 0.094832 0.000000 33 6 0 1.904421 -0.829525 0.000000 34 6 0 4.389675 -0.438677 0.000000 35 6 0 4.582799 -1.970368 0.000000 36 6 0 3.498386 -2.780568 0.000000 37 77 0 0.000000 0.000056 0.000000 38 1 0 -4.852216 -3.627456 0.000000 39 1 0 -5.135741 -1.206980 0.000000 40 1 0 -0.502584 -3.185135 0.000000 41 1 0 -2.443017 -4.644219 0.000000 42 1 0 -5.000216 1.063829 0.000000 43 1 0 -4.673523 3.675663 0.000000 44 1 0 -2.398902 4.560431 0.000000 45 1 0 -0.373799 2.905798 0.000000 46 1 0 -2.329713 -1.776545 0.000000 47 1 0 -2.506979 2.027870 0.000000 48 1 0 1.578850 -4.861923 0.000000 49 1 0 -0.846294 -5.885070 0.000000 50 1 0 -2.749970 -4.357725 0.000000 51 1 0 -2.800519 4.437813 0.000000 52 1 0 -0.715528 6.016039 0.000000 53 1 0 1.522542 5.051478 0.000000 54 1 0 3.421591 3.798191 0.000000 55 1 0 5.519986 2.209137 0.000000 56 1 0 5.148730 -0.203094 0.000000 57 1 0 2.703132 -1.129322 0.000000 58 1 0 3.009954 1.157125 0.000000 59 1 0 5.243679 0.205993 0.000000 60 1 0 5.567557 -2.388843 0.000000 61 1 0 3.612961 -3.844422 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1499564 0.1499470 0.0749758 General basis read from cards: (5D, 7F) Unrecognized atomic symbol **** Error termination via Lnk1e in C:\G03W\l301.exe at Sat Dec 31 13:34:55 2011. Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 1 Scr= 1 ..