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 .. From owner-chemistry@ccl.net Sat Dec 31 10:20:00 2011 From: "Enrico D Ortenzio enrico.dortenzio:-:hotmail.it" To: CCL Subject: CCL:G: TDDFT IRIDIUM COMPLEXES Message-Id: <-46099-111231064712-8791-cGGj1xLM/NMeE68txuzLNg^server.ccl.net> X-Original-From: "Enrico D Ortenzio" Date: Sat, 31 Dec 2011 06:47:04 -0500 Sent to CCL by: "Enrico D Ortenzio" [enrico.dortenzio[a]hotmail.it] Hello, I try to change bassis sets for Iridium using GEN keyword, this is the input file: %chk=C:\Users\Enrico D\Desktop\Ir(ppy)3test.chk # opt freq td rhf/gen geom=connectivity pseudo=read Ir(ppy)3.cdx 0 1 C -2.81790000 1.69600000 0.00000000 C -2.83130000 0.87110000 0.00000000 C -2.12360000 0.44710000 0.00000000 C -1.40250000 0.84800000 0.00000000 C -1.38920000 1.67290000 0.00000000 C -2.09690000 2.09690000 0.00000000 C -2.13690000 -0.37780000 0.00000000 C -2.85790000 -0.77870000 0.00000000 C -2.87130000 -1.60360000 0.00000000 C -2.16360000 -2.02760000 0.00000000 C -1.44250000 -1.62670000 0.00000000 N -1.42920000 -0.80180000 0.00000000 C -0.70110000 2.06250000 0.00000000 C -0.70110000 -2.06250000 0.00000000 N 0.01340000 1.65000000 0.00000000 C 0.72790000 2.06250000 0.00000000 C 0.72790000 2.88750000 0.00000000 C 0.01340000 3.30000000 0.00000000 C -0.70110000 2.88750000 0.00000000 C -0.70110000 -2.88750000 0.00000000 C 0.01340000 -3.30000000 0.00000000 C 0.72790000 -2.88750000 0.00000000 C 0.72790000 -2.06250000 0.00000000 C 0.01290000 -1.65000000 0.00000000 C 1.44230000 1.65000000 0.00000000 C 1.44230000 -1.65000000 0.00000000 C 2.15680000 -2.06250000 0.00000000 C 2.87130000 -1.65000000 0.00000000 C 2.87130000 -0.82500000 0.00000000 C 2.15680000 -0.41250000 0.00000000 N 1.44230000 -0.82500000 0.00000000 C 2.15680000 0.41250000 0.00000000 C 1.44280000 0.82420000 0.00000000 C 2.87130000 0.82500000 0.00000000 C 2.87130000 1.65000000 0.00000000 C 2.15680000 2.06250000 0.00000000 Ir 0.01430000 0.03000000 0.00000000 H -3.73576495 2.24593085 0.00000000 H -3.76649722 0.35119024 0.00000000 H -0.45403429 2.19286643 0.00000000 H -2.07961405 3.16676036 0.00000000 H -3.77576495 -0.22876915 0.00000000 H -3.80649722 -2.12350976 0.00000000 H -2.18091746 -3.09745985 0.00000000 H -0.52461792 -2.17660226 0.00000000 H -1.62774247 1.52749185 0.00000000 H -1.62782356 -1.52763232 0.00000000 H 1.65454247 3.42250815 0.00000000 H 0.01340000 4.37000000 0.00000000 H -1.62774247 3.42250815 0.00000000 H -1.62774247 -3.42250815 0.00000000 H 0.01340000 -4.37000000 0.00000000 H 1.65454247 -3.42250815 0.00000000 H 2.15680000 -3.13250000 0.00000000 H 3.79794247 -2.18500815 0.00000000 H 3.79794247 -0.28999185 0.00000000 H 2.15680000 0.65750000 0.00000000 H 2.15708745 -0.65749996 0.00000000 H 3.79794247 0.28999185 0.00000000 H 3.79794247 2.18500815 0.00000000 H 2.15680000 3.13250000 0.00000000 1 2 2.0 6 1.0 38 1.0 2 3 1.0 39 1.0 3 4 2.0 7 1.0 4 5 1.0 37 1.0 5 6 2.0 40 1.0 6 41 1.0 7 8 2.0 12 1.0 8 9 1.0 42 1.0 9 10 2.0 43 1.0 10 11 1.0 44 1.0 11 12 2.0 45 1.0 12 37 1.0 13 15 2.0 19 1.0 46 1.0 14 20 2.0 24 1.0 47 1.0 15 16 1.0 37 1.0 16 17 2.0 25 1.0 17 18 1.0 48 1.0 18 19 2.0 49 1.0 19 50 1.0 20 21 1.0 51 1.0 21 22 2.0 52 1.0 22 23 1.0 53 1.0 23 24 2.0 26 1.0 24 37 1.0 25 33 2.0 36 1.0 26 27 2.0 31 1.0 27 28 1.0 54 1.0 28 29 2.0 55 1.0 29 30 1.0 56 1.0 30 31 2.0 57 1.0 31 37 1.0 32 33 1.0 34 2.0 58 1.0 33 37 1.0 34 35 1.0 59 1.0 35 36 2.0 60 1.0 36 61 1.0 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 **** Ir 0 S 3 1.00 2.3500000 -1.6784642 1.5820000 2.0952553 0.5018000 0.4162934 S 4 1.00 2.3500000 1.6464467 1.5820000 -2.2748150 0.5018000 -1.0494357 0.2500000 1.2167791 S 1 1.00 0.0598000 1.0000000 P 3 1.00 2.7920000 -0.3889212 1.5410000 0.9077516 0.5285000 0.4691443 P 2 1.00 0.5100000 -0.1170669 0.0980000 1.0489002 P 1 1.00 0.0290000 1.0000000 D 2 1.00 1.2400000 0.5087022 0.4647000 0.5862102 D 1 1.00 0.1529000 1.0000000 **** ! Elements References ! -------- ---------- ! Na - Hg: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985). ! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985). ! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985). ! IR 0 IR-ECP 4 60 g potential 5 1 823.5880147 -0.1578014 2 364.6613336 -1517.5270446 2 55.7082801 -316.5306529 2 12.0464544 -91.8880941 2 3.5120610 -9.2241773 s-g potential 6 0 188.0490770 3.1578014 1 340.4194712 26.8322577 2 128.2373673 800.4250007 2 33.8644961 369.4050683 2 4.7560005 242.4171899 2 3.9649974 -118.2173282 p-g potential 5 0 289.7291139 2.1578014 1 87.4633789 61.9678610 2 30.4363766 269.0581986 2 4.0553412 231.1654793 2 3.5525341 -133.6952667 d-g potential 5 0 136.4017106 3.1578014 1 95.0776925 45.9349803 2 49.2258410 359.0344668 2 15.0874145 176.4740119 2 4.0405764 54.5155286 f-g potential 5 0 127.3507908 3.9546197 1 66.2364374 52.9773655 2 34.4299229 274.8643383 2 10.1995721 137.2047338 2 2.5409702 14.8633305 -------------------------------------------------------------- but when i run this job I obtain the follow output error: Entering Link 1 = C:\G03W\l1.exe PID= 3816. 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)3test.chk Default route: MaxDisk=4gb --------------------------------------------------- # opt freq td rhf/gen geom=connectivity pseudo=read --------------------------------------------------- Warning: this job cannot use analytic gradients and so will do many energy evaluations. 1/29=20000,38=1,57=2/1,14; 2/17=6,18=5,29=3,40=1/2; 3/5=7,11=1,16=1,17=8,25=1,30=1/1,2,8,3; 4/7=1/1; 5/5=2,38=5/2; 8/6=1,10=1,27=536870912/1; 9/27=536870912,42=1,70=1/14; 6/7=2,8=2,9=2,10=2/1; 1//14(1); 99//99; 2/29=3/2; 3/5=7,6=1,11=1,16=1,17=8,25=1,30=1,82=7/1,2,8,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 8/6=1,10=1,27=536870912/1; 9/27=536870912,42=1,49=4,70=1/14; 1//14(-6); 2/29=3/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------ Ir(ppy)3.cdx ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.8179 1.696 0. C -2.8313 0.8711 0. C -2.1236 0.4471 0. C -1.4025 0.848 0. C -1.3892 1.6729 0. C -2.0969 2.0969 0. C -2.1369 -0.3778 0. C -2.8579 -0.7787 0. C -2.8713 -1.6036 0. C -2.1636 -2.0276 0. C -1.4425 -1.6267 0. N -1.4292 -0.8018 0. C -0.7011 2.0625 0. C -0.7011 -2.0625 0. N 0.0134 1.65 0. C 0.7279 2.0625 0. C 0.7279 2.8875 0. C 0.0134 3.3 0. C -0.7011 2.8875 0. C -0.7011 -2.8875 0. C 0.0134 -3.3 0. C 0.7279 -2.8875 0. C 0.7279 -2.0625 0. C 0.0129 -1.65 0. C 1.4423 1.65 0. C 1.4423 -1.65 0. C 2.1568 -2.0625 0. C 2.8713 -1.65 0. C 2.8713 -0.825 0. C 2.1568 -0.4125 0. N 1.4423 -0.825 0. C 2.1568 0.4125 0. C 1.4428 0.8242 0. C 2.8713 0.825 0. C 2.8713 1.65 0. C 2.1568 2.0625 0. Ir 0.0143 0.03 0. H -3.73576 2.24593 0. H -3.7665 0.35119 0. H -0.45403 2.19287 0. H -2.07961 3.16676 0. H -3.77576 -0.22877 0. H -3.8065 -2.12351 0. H -2.18092 -3.09746 0. H -0.52462 -2.1766 0. H -1.62774 1.52749 0. H -1.62782 -1.52763 0. H 1.65454 3.42251 0. H 0.0134 4.37 0. H -1.62774 3.42251 0. H -1.62774 -3.42251 0. H 0.0134 -4.37 0. H 1.65454 -3.42251 0. H 2.1568 -3.1325 0. H 3.79794 -2.18501 0. H 3.79794 -0.28999 0. H 2.1568 0.6575 0. H 2.15709 -0.6575 0. H 3.79794 0.28999 0. H 3.79794 2.18501 0. H 2.1568 3.1325 0. NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH INITIALIZATION PASS ************************************************ ** ERROR IN INITNF. NUMBER OF VARIABLES ( 0) ** ** INCORRECT (SHOULD BE BETWEEN 1 AND 50) ** ************************************************ Error termination via Lnk1e in C:\G03W\l114.exe at Sat Dec 31 12:42:15 2011. Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 ....................................... Is there some errors in input file? can you help me? Many thanks Best regards Enrico D'Ortenzio From owner-chemistry@ccl.net Sat Dec 31 10:54:00 2011 From: "Ray Fort rcfort-#-maine.edu" To: CCL Subject: CCL: Alcohol PKa Message-Id: <-46100-111231092945-27952-pNs6EFR1Nlut+5kR8EOheA() server.ccl.net> X-Original-From: Ray Fort Content-Type: text/plain; charset="us-ascii"; format=flowed Date: Sat, 31 Dec 2011 09:28:50 -0500 Mime-Version: 1.0 Sent to CCL by: Ray Fort [rcfort,+,maine.edu] At 04:44 PM 12/28/2011, you wrote: >Hi! > >Can anyone point me to a source of alkyl alcohol PKa's ? > >Many thanks! > >John See jttp://www.chem.wisc.edu/areas/reich/pkatable/index.htm >-- >John McKelvey >10819 Middleford Pl >Ft Wayne, IN 46818 >260-489-2160 >jmmckel(a)gmail.com Professor Ray Fort Jr. rcfort _ maine.edu Department of Chemistry chemistry.umeche.maine.edu/fort.html University of Maine Voice: (207)-581-1180 Orono, ME 04469 FAX: (207)-581-1191 Computer modeling of organic and biomolecules; chemistry of lignin and cellulose From owner-chemistry@ccl.net Sat Dec 31 17:37:00 2011 From: "Stephen P. Molnar s.molnar!=!sbcglobal.net" To: CCL Subject: CCL: Alcohol PKa Message-Id: <-46101-111231153545-21891-mj8JHQVcTn/Wa/0d9T2G6A+*+server.ccl.net> X-Original-From: "Stephen P. Molnar" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 31 Dec 2011 15:35:21 -0500 MIME-Version: 1.0 Sent to CCL by: "Stephen P. Molnar" [s.molnar!=!sbcglobal.net] You might have better luck with: www.chem.wisc.edu/areas/reich/pkatable On 12/31/2011 09:28 AM, Ray Fort rcfort-#-maine.edu wrote: > > Sent to CCL by: Ray Fort [rcfort,+,maine.edu] > At 04:44 PM 12/28/2011, you wrote: >> Hi! >> >> Can anyone point me to a source of alkyl alcohol PKa's ? >> >> Many thanks! >> >> John > > See jttp://www.chem.wisc.edu/areas/reich/pkatable/index.htm > >> -- >> John McKelvey >> 10819 Middleford Pl >> Ft Wayne, IN 46818 >> 260-489-2160 >> jmmckel(a)gmail.com > > Professor Ray Fort Jr. rcfort~!~maine.edu > Department of Chemistry chemistry.umeche.maine.edu/fort.html > University of Maine Voice: (207)-581-1180 > Orono, ME 04469 FAX: (207)-581-1191 > > Computer modeling of organic and biomolecules; chemistry of lignin and > cellulosehttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/> > > -- Stephen P. Molnar, Ph.D. Life is a fuzzy set Foundation for Chemistry Stochastic and multivariate http://www.FoundationForChemistry.com (614)312-7528 (c) Skype: smolnar1 From owner-chemistry@ccl.net Sat Dec 31 18:46:00 2011 From: "quartarolo_._unical.it" To: CCL Subject: CCL:G: TDDFT IRIDIUM COMPLEXES Message-Id: <-46102-111231164446-7699-FqCPfZB23ZySwGnzasRVgg[a]server.ccl.net> X-Original-From: quartarolo~~unical.it Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Sat, 31 Dec 2011 22:44:35 +0100 MIME-Version: 1.0 Sent to CCL by: quartarolo*|*unical.it Ciao Enrico, in your input file (opt freq td rhf/gen ..) you are trying to do the optimization of the first excited singlet state and a frequency calculation. Is this you really want? For this job, G03 doens't have analytical gradients. In my experience, firstly you should give the coordinates in a z-matrix form. But since the number of your internal coordinates is 177, above the limit of 50, your calculation is not possible. You should try with Gaussian09. If you don't need to optimize the excited state (as I suppose), but only the ground state, remove the keyword td. After that, you have the optimized geometry and eventually real positive frequencies. Now you can run the TD calculation with the optimized new coordinates. Other two notes: 1) the latest geometry, you posted, it is almost planar! The first was reasonable. 2) in your input file you didn't specify any basis set for C, N, and H. I'm not sure if the default is the 3-21G. best regards Happy New Year to all CCLers Quartarolo Domenico University of Calabria, Italy ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program. **** Riservatezza / Confidentiality **** In ottemperanza al D.Lgs. n. 196 del 30/6/2003 in materia di protezione dei dati personali, le informazioni contenute in questo messaggio sono strettamente riservate ed esclusivamente indirizzate al destinatario indicato (oppure alla persona responsabile di rimetterlo al destinatario). Vogliate tener presente che qualsiasi uso, riproduzione o divulgazione di questo messaggio e' vietato. Nel caso in cui aveste ricevuto questo messaggio per errore, vogliate cortesemente avvertire il mittente e distruggere il presente messaggio. From owner-chemistry@ccl.net Sat Dec 31 19:21:00 2011 From: "Patrick McCarren patrick.mccarren%a%gmail.com" To: CCL Subject: CCL:G: TDDFT IRIDIUM COMPLEXES Message-Id: <-46103-111231135849-31272-brFwDM2sEJoBrV+3VzjTiA++server.ccl.net> X-Original-From: Patrick McCarren Content-Type: multipart/alternative; boundary=bcaec501c628230e1504b567f09f Date: Sat, 31 Dec 2011 13:58:41 -0500 MIME-Version: 1.0 Sent to CCL by: Patrick McCarren [patrick.mccarren%x%gmail.com] --bcaec501c628230e1504b567f09f Content-Type: text/plain; charset=ISO-8859-1 Hi, Enrico. There are a few problems. For the gen section, you should also specify the basis set for C, H, and N. There also shouldn't be four stars before the gen section. You also have two blank lines between the gen and pseudo sections. You might want to just use lanl2dz to clean up the input to get started: C h n 0 3-21g* **** Ir 0 Lanl2dz **** Ir 0 Lanl2dz Another problem is that the structure is only in two dimensions and you're going to have overlapping atoms. This will cause a lot of problems. You should rebuild it in 3d using gaussview or gabedit or chem3d, chemcraft, etc. Patrick On Dec 31, 2011 11:07 AM, "Enrico D Ortenzio enrico.dortenzio:-:hotmail.it" wrote: > > Sent to CCL by: "Enrico D Ortenzio" [enrico.dortenzio[a]hotmail.it] > Hello, > > I try to change bassis sets for Iridium using GEN keyword, this is the > input > file: > > > %chk=C:\Users\Enrico D\Desktop\Ir(ppy)3test.chk > # opt freq td rhf/gen geom=connectivity pseudo=read > > Ir(ppy)3.cdx > > 0 1 > C -2.81790000 1.69600000 0.00000000 > C -2.83130000 0.87110000 0.00000000 > C -2.12360000 0.44710000 0.00000000 > C -1.40250000 0.84800000 0.00000000 > C -1.38920000 1.67290000 0.00000000 > C -2.09690000 2.09690000 0.00000000 > C -2.13690000 -0.37780000 0.00000000 > C -2.85790000 -0.77870000 0.00000000 > C -2.87130000 -1.60360000 0.00000000 > C -2.16360000 -2.02760000 0.00000000 > C -1.44250000 -1.62670000 0.00000000 > N -1.42920000 -0.80180000 0.00000000 > C -0.70110000 2.06250000 0.00000000 > C -0.70110000 -2.06250000 0.00000000 > N 0.01340000 1.65000000 0.00000000 > C 0.72790000 2.06250000 0.00000000 > C 0.72790000 2.88750000 0.00000000 > C 0.01340000 3.30000000 0.00000000 > C -0.70110000 2.88750000 0.00000000 > C -0.70110000 -2.88750000 0.00000000 > C 0.01340000 -3.30000000 0.00000000 > C 0.72790000 -2.88750000 0.00000000 > C 0.72790000 -2.06250000 0.00000000 > C 0.01290000 -1.65000000 0.00000000 > C 1.44230000 1.65000000 0.00000000 > C 1.44230000 -1.65000000 0.00000000 > C 2.15680000 -2.06250000 0.00000000 > C 2.87130000 -1.65000000 0.00000000 > C 2.87130000 -0.82500000 0.00000000 > C 2.15680000 -0.41250000 0.00000000 > N 1.44230000 -0.82500000 0.00000000 > C 2.15680000 0.41250000 0.00000000 > C 1.44280000 0.82420000 0.00000000 > C 2.87130000 0.82500000 0.00000000 > C 2.87130000 1.65000000 0.00000000 > C 2.15680000 2.06250000 0.00000000 > Ir 0.01430000 0.03000000 0.00000000 > H -3.73576495 2.24593085 0.00000000 > H -3.76649722 0.35119024 0.00000000 > H -0.45403429 2.19286643 0.00000000 > H -2.07961405 3.16676036 0.00000000 > H -3.77576495 -0.22876915 0.00000000 > H -3.80649722 -2.12350976 0.00000000 > H -2.18091746 -3.09745985 0.00000000 > H -0.52461792 -2.17660226 0.00000000 > H -1.62774247 1.52749185 0.00000000 > H -1.62782356 -1.52763232 0.00000000 > H 1.65454247 3.42250815 0.00000000 > H 0.01340000 4.37000000 0.00000000 > H -1.62774247 3.42250815 0.00000000 > H -1.62774247 -3.42250815 0.00000000 > H 0.01340000 -4.37000000 0.00000000 > H 1.65454247 -3.42250815 0.00000000 > H 2.15680000 -3.13250000 0.00000000 > H 3.79794247 -2.18500815 0.00000000 > H 3.79794247 -0.28999185 0.00000000 > H 2.15680000 0.65750000 0.00000000 > H 2.15708745 -0.65749996 0.00000000 > H 3.79794247 0.28999185 0.00000000 > H 3.79794247 2.18500815 0.00000000 > H 2.15680000 3.13250000 0.00000000 > > 1 2 2.0 6 1.0 38 1.0 > 2 3 1.0 39 1.0 > 3 4 2.0 7 1.0 > 4 5 1.0 37 1.0 > 5 6 2.0 40 1.0 > 6 41 1.0 > 7 8 2.0 12 1.0 > 8 9 1.0 42 1.0 > 9 10 2.0 43 1.0 > 10 11 1.0 44 1.0 > 11 12 2.0 45 1.0 > 12 37 1.0 > 13 15 2.0 19 1.0 46 1.0 > 14 20 2.0 24 1.0 47 1.0 > 15 16 1.0 37 1.0 > 16 17 2.0 25 1.0 > 17 18 1.0 48 1.0 > 18 19 2.0 49 1.0 > 19 50 1.0 > 20 21 1.0 51 1.0 > 21 22 2.0 52 1.0 > 22 23 1.0 53 1.0 > 23 24 2.0 26 1.0 > 24 37 1.0 > 25 33 2.0 36 1.0 > 26 27 2.0 31 1.0 > 27 28 1.0 54 1.0 > 28 29 2.0 55 1.0 > 29 30 1.0 56 1.0 > 30 31 2.0 57 1.0 > 31 37 1.0 > 32 33 1.0 34 2.0 58 1.0 > 33 37 1.0 > 34 35 1.0 59 1.0 > 35 36 2.0 60 1.0 > 36 61 1.0 > 37 > 38 > 39 > 40 > 41 > 42 > 43 > 44 > 45 > 46 > 47 > 48 > 49 > 50 > 51 > 52 > 53 > 54 > 55 > 56 > 57 > 58 > 59 > 60 > 61 > **** > Ir 0 > S 3 1.00 > 2.3500000 -1.6784642 > 1.5820000 2.0952553 > 0.5018000 0.4162934 > S 4 1.00 > 2.3500000 1.6464467 > 1.5820000 -2.2748150 > 0.5018000 -1.0494357 > 0.2500000 1.2167791 > S 1 1.00 > 0.0598000 1.0000000 > P 3 1.00 > 2.7920000 -0.3889212 > 1.5410000 0.9077516 > 0.5285000 0.4691443 > P 2 1.00 > 0.5100000 -0.1170669 > 0.0980000 1.0489002 > P 1 1.00 > 0.0290000 1.0000000 > D 2 1.00 > 1.2400000 0.5087022 > 0.4647000 0.5862102 > D 1 1.00 > 0.1529000 1.0000000 > **** > ! Elements References > ! -------- ---------- > ! Na - Hg: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985). > ! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985). > ! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985). > ! > > > IR 0 > IR-ECP 4 60 > g potential > 5 > 1 823.5880147 -0.1578014 > 2 364.6613336 -1517.5270446 > 2 55.7082801 -316.5306529 > 2 12.0464544 -91.8880941 > 2 3.5120610 -9.2241773 > s-g potential > 6 > 0 188.0490770 3.1578014 > 1 340.4194712 26.8322577 > 2 128.2373673 800.4250007 > 2 33.8644961 369.4050683 > 2 4.7560005 242.4171899 > 2 3.9649974 -118.2173282 > p-g potential > 5 > 0 289.7291139 2.1578014 > 1 87.4633789 61.9678610 > 2 30.4363766 269.0581986 > 2 4.0553412 231.1654793 > 2 3.5525341 -133.6952667 > d-g potential > 5 > 0 136.4017106 3.1578014 > 1 95.0776925 45.9349803 > 2 49.2258410 359.0344668 > 2 15.0874145 176.4740119 > 2 4.0405764 54.5155286 > f-g potential > 5 > 0 127.3507908 3.9546197 > 1 66.2364374 52.9773655 > 2 34.4299229 274.8643383 > 2 10.1995721 137.2047338 > 2 2.5409702 14.8633305 > > -------------------------------------------------------------- > > but when i run this job I obtain the follow output error: > > Entering Link 1 = C:\G03W\l1.exe PID= 3816. > > 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)3test.chk > Default route: MaxDisk=4gb > --------------------------------------------------- > # opt freq td rhf/gen geom=connectivity pseudo=read > --------------------------------------------------- > > Warning: this job cannot use analytic gradients > and so will do many energy evaluations. > > 1/29=20000,38=1,57=2/1,14; > 2/17=6,18=5,29=3,40=1/2; > 3/5=7,11=1,16=1,17=8,25=1,30=1/1,2,8,3; > 4/7=1/1; > 5/5=2,38=5/2; > 8/6=1,10=1,27=536870912/1; > 9/27=536870912,42=1,70=1/14; > 6/7=2,8=2,9=2,10=2/1; > 1//14(1); > 99//99; > 2/29=3/2; > 3/5=7,6=1,11=1,16=1,17=8,25=1,30=1,82=7/1,2,8,3; > 4/5=5,7=1,16=3/1; > 5/5=2,38=5/2; > 8/6=1,10=1,27=536870912/1; > 9/27=536870912,42=1,49=4,70=1/14; > 1//14(-6); > 2/29=3/2; > 6/7=2,8=2,9=2,10=2/1; > 99//99; > ------------ > Ir(ppy)3.cdx > ------------ > Symbolic Z-matrix: > Charge = 0 Multiplicity = 1 > C -2.8179 1.696 0. > C -2.8313 0.8711 0. > C -2.1236 0.4471 0. > C -1.4025 0.848 0. > C -1.3892 1.6729 0. > C -2.0969 2.0969 0. > C -2.1369 -0.3778 0. > C -2.8579 -0.7787 0. > C -2.8713 -1.6036 0. > C -2.1636 -2.0276 0. > C -1.4425 -1.6267 0. > N -1.4292 -0.8018 0. > C -0.7011 2.0625 0. > C -0.7011 -2.0625 0. > N 0.0134 1.65 0. > C 0.7279 2.0625 0. > C 0.7279 2.8875 0. > C 0.0134 3.3 0. > C -0.7011 2.8875 0. > C -0.7011 -2.8875 0. > C 0.0134 -3.3 0. > C 0.7279 -2.8875 0. > C 0.7279 -2.0625 0. > C 0.0129 -1.65 0. > C 1.4423 1.65 0. > C 1.4423 -1.65 0. > C 2.1568 -2.0625 0. > C 2.8713 -1.65 0. > C 2.8713 -0.825 0. > C 2.1568 -0.4125 0. > N 1.4423 -0.825 0. > C 2.1568 0.4125 0. > C 1.4428 0.8242 0. > C 2.8713 0.825 0. > C 2.8713 1.65 0. > C 2.1568 2.0625 0. > Ir 0.0143 0.03 0. > H -3.73576 2.24593 0. > H -3.7665 0.35119 0. > H -0.45403 2.19287 0. > H -2.07961 3.16676 0. > H -3.77576 -0.22877 0. > H -3.8065 -2.12351 0. > H -2.18092 -3.09746 0. > H -0.52462 -2.1766 0. > H -1.62774 1.52749 0. > H -1.62782 -1.52763 0. > H 1.65454 3.42251 0. > H 0.0134 4.37 0. > H -1.62774 3.42251 0. > H -1.62774 -3.42251 0. > H 0.0134 -4.37 0. > H 1.65454 -3.42251 0. > H 2.1568 -3.1325 0. > H 3.79794 -2.18501 0. > H 3.79794 -0.28999 0. > H 2.1568 0.6575 0. > H 2.15709 -0.6575 0. > H 3.79794 0.28999 0. > H 3.79794 2.18501 0. > H 2.1568 3.1325 0. > > > NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- > NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH > INITIALIZATION PASS > > > ************************************************ > ** ERROR IN INITNF. NUMBER OF VARIABLES ( 0) ** > ** INCORRECT (SHOULD BE BETWEEN 1 AND 50) ** > ************************************************ > > > Error termination via Lnk1e in C:\G03W\l114.exe at Sat Dec 31 12:42:15 > 2011. > Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. > File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 > Scr= > 1 > > > ....................................... > > Is there some errors in input file? can you help me? > > Many thanks > > Best regards > Enrico D'Ortenzio> > > --bcaec501c628230e1504b567f09f Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable

Hi, Enrico. There are a few problems. For the gen section, you should al= so specify the basis set for C, H, and N.=A0 There also shouldn't be fo= ur stars before the gen section. You also have two blank lines between the = gen and pseudo sections. You might want to just use lanl2dz to clean up the= input to get started:

C h n 0
3-21g*
****
Ir 0
Lanl2dz
****

Ir 0
Lanl2dz

Another problem is that the structure is only in two dimensions and you&= #39;re going to have overlapping atoms. This will cause a lot of problems. = You should rebuild it in 3d using gaussview or gabedit or chem3d, chemcraft= , etc.

Patrick

On Dec 31, 2011 11:07 AM, "Enrico D Ortenzi= o enrico.dortenzio:-:hotmai= l.it" <owner-chemistry%%ccl.net> wrote:

Sent to CCL by: "Enrico =A0D Ortenzio" [enrico.dortenzio[a]hotmail.it]
Hello,

I try to change bassis sets for Iridium using GEN keyword, this is the inpu= t
file:


%chk=3DC:\Users\Enrico D\Desktop\Ir(ppy)3test.chk
# opt freq td rhf/gen geom=3Dconnectivity pseudo=3Dread

Ir(ppy)3.cdx

0 1
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -2.81790000 =A0 =A01.69600000 =A0 =A00= .00000000
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -2.83130000 =A0 =A00.87110000 =A0 =A00= .00000000
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -2.12360000 =A0 =A00.44710000 =A0 =A00= .00000000
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -1.40250000 =A0 =A00.84800000 =A0 =A00= .00000000
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -1.38920000 =A0 =A01.67290000 =A0 =A00= .00000000
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -2.09690000 =A0 =A02.09690000 =A0 =A00= .00000000
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -2.13690000 =A0 -0.37780000 =A0 =A00.0= 0000000
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -2.85790000 =A0 -0.77870000 =A0 =A00.0= 0000000
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -2.87130000 =A0 -1.60360000 =A0 =A00.0= 0000000
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -2.16360000 =A0 -2.02760000 =A0 =A00.0= 0000000
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -1.44250000 =A0 -1.62670000 =A0 =A00.0= 0000000
=A0N =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -1.42920000 =A0 -0.80180000 =A0 =A00.0= 0000000
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -0.70110000 =A0 =A02.06250000 =A0 =A00= .00000000
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -0.70110000 =A0 -2.06250000 =A0 =A00.0= 0000000
=A0N =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.01340000 =A0 =A01.65000000 =A0 = =A00.00000000
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.72790000 =A0 =A02.06250000 =A0 = =A00.00000000
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.72790000 =A0 =A02.88750000 =A0 = =A00.00000000
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.01340000 =A0 =A03.30000000 =A0 = =A00.00000000
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -0.70110000 =A0 =A02.88750000 =A0 =A00= .00000000
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -0.70110000 =A0 -2.88750000 =A0 =A00.0= 0000000
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.01340000 =A0 -3.30000000 =A0 =A00= .00000000
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.72790000 =A0 -2.88750000 =A0 =A00= .00000000
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.72790000 =A0 -2.06250000 =A0 =A00= .00000000
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.01290000 =A0 -1.65000000 =A0 =A00= .00000000
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A01.44230000 =A0 =A01.65000000 =A0 = =A00.00000000
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A01.44230000 =A0 -1.65000000 =A0 =A00= .00000000
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A02.15680000 =A0 -2.06250000 =A0 =A00= .00000000
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A02.87130000 =A0 -1.65000000 =A0 =A00= .00000000
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A02.87130000 =A0 -0.82500000 =A0 =A00= .00000000
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A02.15680000 =A0 -0.41250000 =A0 =A00= .00000000
=A0N =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A01.44230000 =A0 -0.82500000 =A0 =A00= .00000000
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A02.15680000 =A0 =A00.41250000 =A0 = =A00.00000000
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A01.44280000 =A0 =A00.82420000 =A0 = =A00.00000000
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A02.87130000 =A0 =A00.82500000 =A0 = =A00.00000000
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A02.87130000 =A0 =A01.65000000 =A0 = =A00.00000000
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A02.15680000 =A0 =A02.06250000 =A0 = =A00.00000000
=A0Ir =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 0.01430000 =A0 =A00.03000000 =A0 =A00= .00000000
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -3.73576495 =A0 =A02.24593085 =A0 =A00= .00000000
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -3.76649722 =A0 =A00.35119024 =A0 =A00= .00000000
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -0.45403429 =A0 =A02.19286643 =A0 =A00= .00000000
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -2.07961405 =A0 =A03.16676036 =A0 =A00= .00000000
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -3.77576495 =A0 -0.22876915 =A0 =A00.0= 0000000
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -3.80649722 =A0 -2.12350976 =A0 =A00.0= 0000000
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -2.18091746 =A0 -3.09745985 =A0 =A00.0= 0000000
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -0.52461792 =A0 -2.17660226 =A0 =A00.0= 0000000
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -1.62774247 =A0 =A01.52749185 =A0 =A00= .00000000
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -1.62782356 =A0 -1.52763232 =A0 =A00.0= 0000000
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A01.65454247 =A0 =A03.42250815 =A0 = =A00.00000000
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.01340000 =A0 =A04.37000000 =A0 = =A00.00000000
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -1.62774247 =A0 =A03.42250815 =A0 =A00= .00000000
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -1.62774247 =A0 -3.42250815 =A0 =A00.0= 0000000
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.01340000 =A0 -4.37000000 =A0 =A00= .00000000
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A01.65454247 =A0 -3.42250815 =A0 =A00= .00000000
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A02.15680000 =A0 -3.13250000 =A0 =A00= .00000000
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A03.79794247 =A0 -2.18500815 =A0 =A00= .00000000
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A03.79794247 =A0 -0.28999185 =A0 =A00= .00000000
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A02.15680000 =A0 =A00.65750000 =A0 = =A00.00000000
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A02.15708745 =A0 -0.65749996 =A0 =A00= .00000000
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A03.79794247 =A0 =A00.28999185 =A0 = =A00.00000000
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A03.79794247 =A0 =A02.18500815 =A0 = =A00.00000000
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A02.15680000 =A0 =A03.13250000 =A0 = =A00.00000000

=A01 2 2.0 6 1.0 38 1.0
=A02 3 1.0 39 1.0
=A03 4 2.0 7 1.0
=A04 5 1.0 37 1.0
=A05 6 2.0 40 1.0
=A06 41 1.0
=A07 8 2.0 12 1.0
=A08 9 1.0 42 1.0
=A09 10 2.0 43 1.0
=A010 11 1.0 44 1.0
=A011 12 2.0 45 1.0
=A012 37 1.0
=A013 15 2.0 19 1.0 46 1.0
=A014 20 2.0 24 1.0 47 1.0
=A015 16 1.0 37 1.0
=A016 17 2.0 25 1.0
=A017 18 1.0 48 1.0
=A018 19 2.0 49 1.0
=A019 50 1.0
=A020 21 1.0 51 1.0
=A021 22 2.0 52 1.0
=A022 23 1.0 53 1.0
=A023 24 2.0 26 1.0
=A024 37 1.0
=A025 33 2.0 36 1.0
=A026 27 2.0 31 1.0
=A027 28 1.0 54 1.0
=A028 29 2.0 55 1.0
=A029 30 1.0 56 1.0
=A030 31 2.0 57 1.0
=A031 37 1.0
=A032 33 1.0 34 2.0 58 1.0
=A033 37 1.0
=A034 35 1.0 59 1.0
=A035 36 2.0 60 1.0
=A036 61 1.0
=A037
=A038
=A039
=A040
=A041
=A042
=A043
=A044
=A045
=A046
=A047
=A048
=A049
=A050
=A051
=A052
=A053
=A054
=A055
=A056
=A057
=A058
=A059
=A060
=A061
****
Ir =A0 =A0 0
S =A0 3 =A0 1.00
=A0 =A0 =A02.3500000 =A0 =A0 =A0 =A0 =A0 =A0 -1.6784642
=A0 =A0 =A01.5820000 =A0 =A0 =A0 =A0 =A0 =A0 =A02.0952553
=A0 =A0 =A00.5018000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.4162934
S =A0 4 =A0 1.00
=A0 =A0 =A02.3500000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.6464467
=A0 =A0 =A01.5820000 =A0 =A0 =A0 =A0 =A0 =A0 -2.2748150
=A0 =A0 =A00.5018000 =A0 =A0 =A0 =A0 =A0 =A0 -1.0494357
=A0 =A0 =A00.2500000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.2167791
S =A0 1 =A0 1.00
=A0 =A0 =A00.0598000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
P =A0 3 =A0 1.00
=A0 =A0 =A02.7920000 =A0 =A0 =A0 =A0 =A0 =A0 -0.3889212
=A0 =A0 =A01.5410000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.9077516
=A0 =A0 =A00.5285000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.4691443
P =A0 2 =A0 1.00
=A0 =A0 =A00.5100000 =A0 =A0 =A0 =A0 =A0 =A0 -0.1170669
=A0 =A0 =A00.0980000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0489002
P =A0 1 =A0 1.00
=A0 =A0 =A00.0290000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
D =A0 2 =A0 1.00
=A0 =A0 =A01.2400000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.5087022
=A0 =A0 =A00.4647000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.5862102
D =A0 1 =A0 1.00
=A0 =A0 =A00.1529000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
****
! Elements =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Referenc= es
! -------- =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 --------= --
! Na - Hg: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985).
! =A0 =A0 =A0 =A0 =A0P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985= ).
! =A0 =A0 =A0 =A0 =A0P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985= ).
!


IR =A0 =A0 0
IR-ECP =A0 =A0 4 =A0 =A0 60
g potential
=A05
1 =A0 =A0823.5880147 =A0 =A0 =A0 =A0 =A0 =A0 -0.1578014
2 =A0 =A0364.6613336 =A0 =A0 =A0 =A0 =A0-1517.5270446
2 =A0 =A0 55.7082801 =A0 =A0 =A0 =A0 =A0 -316.5306529
2 =A0 =A0 12.0464544 =A0 =A0 =A0 =A0 =A0 =A0-91.8880941
2 =A0 =A0 =A03.5120610 =A0 =A0 =A0 =A0 =A0 =A0 -9.2241773
s-g potential
=A06
0 =A0 =A0188.0490770 =A0 =A0 =A0 =A0 =A0 =A0 =A03.1578014
1 =A0 =A0340.4194712 =A0 =A0 =A0 =A0 =A0 =A0 26.8322577
2 =A0 =A0128.2373673 =A0 =A0 =A0 =A0 =A0 =A0800.4250007
2 =A0 =A0 33.8644961 =A0 =A0 =A0 =A0 =A0 =A0369.4050683
2 =A0 =A0 =A04.7560005 =A0 =A0 =A0 =A0 =A0 =A0242.4171899
2 =A0 =A0 =A03.9649974 =A0 =A0 =A0 =A0 =A0 -118.2173282
p-g potential
=A05
0 =A0 =A0289.7291139 =A0 =A0 =A0 =A0 =A0 =A0 =A02.1578014
1 =A0 =A0 87.4633789 =A0 =A0 =A0 =A0 =A0 =A0 61.9678610
2 =A0 =A0 30.4363766 =A0 =A0 =A0 =A0 =A0 =A0269.0581986
2 =A0 =A0 =A04.0553412 =A0 =A0 =A0 =A0 =A0 =A0231.1654793
2 =A0 =A0 =A03.5525341 =A0 =A0 =A0 =A0 =A0 -133.6952667
d-g potential
=A05
0 =A0 =A0136.4017106 =A0 =A0 =A0 =A0 =A0 =A0 =A03.1578014
1 =A0 =A0 95.0776925 =A0 =A0 =A0 =A0 =A0 =A0 45.9349803
2 =A0 =A0 49.2258410 =A0 =A0 =A0 =A0 =A0 =A0359.0344668
2 =A0 =A0 15.0874145 =A0 =A0 =A0 =A0 =A0 =A0176.4740119
2 =A0 =A0 =A04.0405764 =A0 =A0 =A0 =A0 =A0 =A0 54.5155286
f-g potential
=A05
0 =A0 =A0127.3507908 =A0 =A0 =A0 =A0 =A0 =A0 =A03.9546197
1 =A0 =A0 66.2364374 =A0 =A0 =A0 =A0 =A0 =A0 52.9773655
2 =A0 =A0 34.4299229 =A0 =A0 =A0 =A0 =A0 =A0274.8643383
2 =A0 =A0 10.1995721 =A0 =A0 =A0 =A0 =A0 =A0137.2047338
2 =A0 =A0 =A02.5409702 =A0 =A0 =A0 =A0 =A0 =A0 14.8633305

--------------------------------------------------------------

but when i run this job I obtain the follow output error:

=A0Entering Link 1 =3D C:\G03W\l1.exe PID=3D =A0 =A0 =A03816.

=A0Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc.
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0All Rights Reserved.

=A0This is the Gaussian(R) 03 program. =A0It is based on the
=A0the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
=A0the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
=A0the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
=A0the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
=A0the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
=A0the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
=A0University), and the Gaussian 82(TM) system (copyright 1983,
=A0Carnegie Mellon University). Gaussian is a federally registered
=A0trademark of Gaussian, Inc.

=A0This software contains proprietary and confidential information,
=A0including trade secrets, belonging to Gaussian, Inc.

=A0This software is provided under written license and may be
=A0used, copied, transmitted, or stored only in accord with that
=A0written license.

=A0The following legend is applicable only to US Government
=A0contracts under DFARS:

=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0RESTRICTED RIGHTS LEGEND

=A0Use, duplication or disclosure by the US Government is subject
=A0to restrictions as set forth in subparagraph (c)(1)(ii) of the
=A0Rights in Technical Data and Computer Software clause at DFARS
=A025= 2.227-7013.

=A0Gaussian, Inc.
=A0Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA

=A0The following legend is applicable only to US Government
=A0contracts under FAR:

=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0RESTRICTED RIGHTS LEGEND

=A0Use, reproduction and disclosure by the US Government is subject
=A0to restrictions as set forth in subparagraph (c) of the
=A0Commercial Computer Software - Restricted Rights clause at FAR
=A052.227-19.

=A0Gaussian, Inc.
=A0Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA


=A0---------------------------------------------------------------
=A0Warning -- This program may not be used in any manner that
=A0competes with the business of Gaussian, Inc. or will provide
=A0assistance to any competitor of Gaussian, Inc. =A0The licensee
=A0of this program is prohibited from giving any competitor of
=A0Gaussian, Inc. access to this program. =A0By using this program,
=A0the user acknowledges that Gaussian, Inc. is engaged in the
=A0business of creating and licensing software in the field of
=A0computational chemistry and represents and warrants to the
=A0licensee that it is not a competitor of Gaussian, Inc. and that
=A0it will not use this program in any manner prohibited above.
=A0---------------------------------------------------------------


=A0Cite this work as:
=A0Gaussian 03, Revision B.01,
=A0M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
=A0M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
=A0K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
=A0V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
=A0G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
=A0R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
=A0H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,
=A0C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev,
=A0A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala,
=A0K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
=A0V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
=A0O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
=A0J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
=A0J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
=A0I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
=A0C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
=A0B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
=A0Gaussian, Inc., Pittsburgh PA, 2003.

=A0*********************************************
=A0Gaussian 03: =A0x86-Win32-G03RevB.01 3-Mar-2003
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A031-Dec-2011
=A0*********************************************
=A0%chk=3DC:\Users\Enrico D\Desktop\Ir(ppy)3test.chk
=A0Default route: =A0MaxDisk=3D4gb
=A0---------------------------------------------------
=A0# opt freq td rhf/gen geom=3Dconnectivity pseudo=3Dread
=A0---------------------------------------------------

=A0Warning: =A0this job cannot use analytic gradients
=A0 =A0 =A0 =A0 =A0 and so will do many energy evaluations.

=A01/29=3D20000,38=3D1,57=3D2/1,14;
=A02/17=3D6,18=3D5,29=3D3,40=3D1/2;
=A03/5=3D7,11=3D1,16=3D1,17=3D8,25=3D1,30=3D1/1,2,8,3;
=A04/7=3D1/1;
=A05/5=3D2,38=3D5/2;
=A08/6=3D1,10=3D1,27=3D536870912/1;
=A09/27=3D536870912,42=3D1,70=3D1/14;
=A06/7=3D2,8=3D2,9=3D2,10=3D2/1;
=A01//14(1);
=A099//99;
=A02/29=3D3/2;
=A03/5=3D7,6=3D1,11=3D1,16=3D1,17=3D8,25=3D1,30=3D1,82=3D7/1,2,8,3;
=A04/5=3D5,7=3D1,16=3D3/1;
=A05/5=3D2,38=3D5/2;
=A08/6=3D1,10=3D1,27=3D536870912/1;
=A09/27=3D536870912,42=3D1,49=3D4,70=3D1/14;
=A01//14(-6);
=A02/29=3D3/2;
=A06/7=3D2,8=3D2,9=3D2,10=3D2/1;
=A099//99;
=A0------------
=A0Ir(ppy)3.cdx
=A0------------
=A0Symbolic Z-matrix:
=A0Charge =3D =A00 Multiplicity =3D 1
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-2.8179 =A0 =A01.696 =A0 =A0 0.=
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-2.8313 =A0 =A00.8711 =A0 =A00.=
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-2.1236 =A0 =A00.4= 471 =A0 =A00.
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-1.4025 =A0 =A00.848 =A0 =A0 0.=
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-1.3892 =A0 =A01.6729 =A0 =A00.=
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-2.0969 =A0 =A02.0= 969 =A0 =A00.
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-2.1369 =A0 -0.3778= =A0 =A00.
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-2.8579 =A0 -0.7787 =A0 =A00. =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-2.8713 =A0 -1.6036 =A0 =A00. =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-2.1636 =A0 -2.0276= =A0 =A00.
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-1.4= 425 =A0 -1.6267 =A0 =A00.
=A0N =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-1.4292 =A0 -0.8018 =A0 =A00. =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-0.7011 =A0 =A02.0625 =A0 =A00.=
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-0.7011 =A0 -2.0625 =A0 =A00. =A0N =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 0.0134 =A0 =A01.65 =A0 =A0 =A0= 0.
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 0.7279 =A0 =A02.0625 =A0 =A00.=
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 0.7279 =A0 =A02.8875 =A0 =A00.=
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 0.0134 =A0 =A03.3 =A0 =A0 =A0 = 0.
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-0.7011 =A0 =A02.8875 =A0 =A00.=
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-0.7011 =A0 -2.8875 =A0 =A00. =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 0.0134 =A0 -3.3 =A0 =A0 =A0 0.=
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 0.7279 =A0 -2.8875 =A0 =A00. =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 0.7279 =A0 -2.0625 =A0 =A00. =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 0.0129 =A0 -1.65 =A0 =A0 =A00.=
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 1.4423 =A0 =A01.65 =A0 =A0 =A0= 0.
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 1.4423 =A0 -1.65 =A0 =A0 =A00.=
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 2.1568 =A0 -2.0625= =A0 =A00.
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 2.8713 =A0 -1.65 =A0 =A0 =A00.=
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 2.8713 =A0 -0.825 =A0 =A0 0. =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 2.1568 =A0 -0.4125= =A0 =A00.
=A0N =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 1.4423 =A0 -0.825 =A0 =A0 0. =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 2.1568 =A0 =A00.4= 125 =A0 =A00.
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 1.4428 =A0 =A00.8242 =A0 =A00.
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 2.8713 =A0 =A00.825 =A0 =A0 0.=
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 2.8713 =A0 =A01.65 =A0 =A0 =A0= 0.
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 2.1568 =A0 =A02.0= 625 =A0 =A00.
=A0Ir =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.0143 =A0 =A00.03 =A0 =A0 =A0= 0.
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-3.73576 =A0 2.24593 =A0 0.
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-3.7665 =A0 =A00.35119 =A0 0. =A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-0.45403 =A0 2.19287 =A0 0.
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-2.07961 =A0 3.16676 =A0 0.
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-3.77576 =A0-0.22877 =A0 0.
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-3.8065 =A0 -2.12351 =A0 0.
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-2.18092 =A0-3.09746 =A0 0.
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-0.52462 =A0-2.1766 =A0 =A00. =A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-1.62774 =A0 1.52749 =A0 0.
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-1.62782 =A0-1.52763 =A0 0.
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 1.65454 =A0 3.42251 =A0 0.
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 0.0134 =A0 =A04.37 =A0 =A0 =A0= 0.
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-1.62774 =A0 3.42251 =A0 0.
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-1.62774 =A0-3.42251 =A0 0.
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 0.0134 =A0 -4.37 =A0 =A0 =A00.=
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 1.65454 =A0-3.42251 =A0 0.
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 2.1568 =A0 -3.1325= =A0 =A00.
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 3.79794 =A0-2.18501 =A0 0.
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 3.79794 =A0-0.28999 =A0 0.
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 2.1568 =A0 =A00.6= 575 =A0 =A00.
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 2.15709 =A0-0.6575 =A0 =A00. =A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 3.79794 =A0 0.28999 =A0 0.
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 3.79794 =A0 2.18501 =A0 0.
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 2.1568 =A0 =A03.1= 325 =A0 =A00.


=A0NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-=
=A0NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH
=A0INITIALIZATION PASS


=A0************************************************
=A0** ERROR IN INITNF. NUMBER OF VARIABLES ( =A00) **
=A0** =A0 INCORRECT (SHOULD BE BETWEEN 1 AND 50) =A0 **
=A0************************************************


=A0Error termination via Lnk1e in C:\G03W\l114.exe at Sat Dec 31 12:42:15 2= 011.
=A0Job cpu time: =A00 days =A00 hours =A00 minutes =A01.0 seconds.
=A0File lengths (MBytes): =A0RWF=3D =A0 =A0 =A07 Int=3D =A0 =A0 =A00 D2E=3D= =A0 =A0 =A00 Chk=3D =A0 =A0 =A01 Scr=3D
1


.......................................

Is there some errors in input file? can you help me?

Many thanks

Best regards
Enrico D'Ortenzio



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