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[Cdk-commits] CVS: cdk/data/gaussian 4-cyanophenylnitrene-Benzazirine-TS.g94.out,NONE,1.1 ch3oh_g94.out,NONE,1.1 g98.out,NONE,1.1 phenol-without-para-H.g98.out,NONE,1.1 phenylnitrene.g92.out,NONE,1.1 phenylnitrene.g94.out,NONE,1.1 tms.log,NONE,1.1
Update of /cvsroot/cdk/cdk/data/gaussian In directory sc8-pr-cvs1:/tmp/cvs-serv506/gaussian Added Files: 4-cyanophenylnitrene-Benzazirine-TS.g94.out ch3oh_g94.out g98.out phenol-without-para-H.g98.out phenylnitrene.g92.out phenylnitrene.g94.out tms.log Log Message: Added test from the Jmol project to test the updated ReaderFactory in CDK, paving the way to remove the RF from Jmol. --- NEW FILE: 4-cyanophenylnitrene-Benzazirine-TS.g94.out --- sk sk 8.0.3 01.09 CRAY C90 Entering Gaussian System, Link 0=g94 Initial command: /usr/local/etc/gaussian94/D3/1/l1.exe /wrk/mf14711/G94.tmp47788.sk/g94-63772.inp -scrdir=/wrk/mf14711/G94.tmp47788.sk/ Entering Link 1 = /usr/local/etc/gaussian94/D3/1/l1.exe PID= 63788. Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the 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 is provided under written license and may be [...1193 lines suppressed...] 5,0.07820477\\-0.00001031,-0.00003207,-0.00000393,-0.00000522,0.000001 25,-0.00000173,-0.00000418,0.00000083,-0.00000709,-0.00001402,0.000011 34,0.00004350,0.00003329,-0.00002284,-0.00008845,0.00001630,0.00002621 ,0.00000266,0.00000329,0.00000518,0.00000207,0.00000460,0.00000302,0.0 0000600,0.00000116,-0.00000278,0.00000207,0.00000746,-0.00000395,0.000 00337,-0.00000214,-0.00000784,-0.00000279,-0.00000491,-0.00000362,-0.0 0000520,-0.00002531,0.00002527,0.00004952\\\@ PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 57 minutes 59.7 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 94 --- NEW FILE: ch3oh_g94.out --- Entering Gaussian System, Link 0=/loclib/g94/exe/g94 Initial command: /loclib/g94/exe/l1.exe /tmp/jkl/g94-35988.inp -scrdir=/tmp/jkl/ Entering Link 1 = /loclib/g94/exe/l1.exe PID= 35989. Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the 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 is provided under written license and may be used, copied, transmitted, or stored only in accord with that [...1223 lines suppressed...] .14338629,0.11685287,0.32971885,-0.15781897,0.05747106,-0.13181705,0.0 0517790,0.00014635,0.00180352,0.00165996,-0.00002090,0.00194487,-0.010 31191,0.01660097,-0.03673671,0.01253187,-0.00851623,0.02141908,0.14876 115,0.05661957,-0.11880228,0.10813520,0.02208162,-0.03551011,0.0348994 1,0.00128668,0.00403449,0.00041896,-0.00579038,0.00707730,-0.01251266, -0.00851623,0.00989724,-0.01408805,-0.06568126,0.13330336,-0.13140773, 0.10165864,-0.32449228,0.00162353,0.00284423,0.00930241,0.00086800,-0. 00041361,0.00067866,0.00694900,-0.00132443,0.00555040,-0.02141908,0.01 408805,-0.02075804,0.14338629,-0.11685287,0.32971885\\0.00027656,0.000 08132,0.,-0.00003028,0.00019481,0.,-0.00005937,-0.00013039,0.,-0.00015 108,-0.00007782,0.,-0.00001791,-0.00003396,0.00004523,-0.00001791,-0.0 0003396,-0.00004523\\\@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 22.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94 --- NEW FILE: g98.out --- Entering Gaussian System, Link 0=g98 Input=phen-ph_np.com Output=phen-ph_np.log Initial command: /usr/local/chpc//g98/l1.exe /scratch/chmsan/Gau-301133.inp -scrdir=/scratch/chmsan/ Entering Link 1 = /usr/local/chpc//g98/l1.exe PID= 300915. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) 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. [...2446 lines suppressed...] ,-0.00000130,0.00000221,-0.00039275,-0.00019072,-0.00010581,0.00330000 ,-0.00000948,-0.00000464,-0.00057086,0.00001034,-0.00006182,0.00881170 ,-0.00105766,-0.00068441,-0.04620383,-0.00000128,0.00000225,-0.0001103 9,0.00000020,0.00000535,-0.00078759,0.00000839,0.00003625,-0.00455239, 0.00006901,0.00007587,-0.00158114,0.00000450,0.00000902,-0.00108451,0. 00115935,0.00083220,0.03145876\\0.00000845,0.00013468,0.00003784,-0.00 000378,-0.00001396,0.00004844,0.00000635,-0.00005612,0.00000746,-0.000 01724,-0.00010256,-0.00001497,-0.00002547,-0.00000420,-0.00007383,-0.0 0002973,0.00004331,0.00000305,0.00001024,-0.00000017,-0.00000414,-0.00 000261,-0.00000006,-0.00001144,0.00000164,0.00000841,-0.00002396,0.000 04923,-0.00001709,0.00003031,-0.00000100,0.00000316,0.00000384,0.00000 391,0.00000459,-0.00000260\\\@ IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 0 days 4 hours 39 minutes 36.6 seconds. File lengths (MBytes): RWF= 2576 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 98. --- NEW FILE: phenol-without-para-H.g98.out --- Entering Gaussian System, Link 0=g98 Input=phen-ph_np.com Output=phen-ph_np.log Initial command: /usr/local/chpc//g98/l1.exe /scratch/chmsan/Gau-301133.inp -scrdir=/scratch/chmsan/ Entering Link 1 = /usr/local/chpc//g98/l1.exe PID= 300915. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) 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. [...2446 lines suppressed...] ,-0.00000130,0.00000221,-0.00039275,-0.00019072,-0.00010581,0.00330000 ,-0.00000948,-0.00000464,-0.00057086,0.00001034,-0.00006182,0.00881170 ,-0.00105766,-0.00068441,-0.04620383,-0.00000128,0.00000225,-0.0001103 9,0.00000020,0.00000535,-0.00078759,0.00000839,0.00003625,-0.00455239, 0.00006901,0.00007587,-0.00158114,0.00000450,0.00000902,-0.00108451,0. 00115935,0.00083220,0.03145876\\0.00000845,0.00013468,0.00003784,-0.00 000378,-0.00001396,0.00004844,0.00000635,-0.00005612,0.00000746,-0.000 01724,-0.00010256,-0.00001497,-0.00002547,-0.00000420,-0.00007383,-0.0 0002973,0.00004331,0.00000305,0.00001024,-0.00000017,-0.00000414,-0.00 000261,-0.00000006,-0.00001144,0.00000164,0.00000841,-0.00002396,0.000 04923,-0.00001709,0.00003031,-0.00000100,0.00000316,0.00000384,0.00000 391,0.00000459,-0.00000260\\\@ IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 0 days 4 hours 39 minutes 36.6 seconds. File lengths (MBytes): RWF= 2576 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 98. --- NEW FILE: phenylnitrene.g92.out --- Entering Gaussian System, Link 0=/usr/local/chem/g92/g92 Initial command: /usr/local/chem/g92/l1.exe /work/basmith/gaussian/g92/g92-15417.int-inp -scrdir /work/basmith/gaussian/g92 Entering Link 1 = /usr/local/chem/g92/l1.exe PID= 15419. Copyright (c) 1992,1993 Gaussian, Inc. All Rights Reserved. This work is based on the Gaussian 92(TM) system (copyright 1992,1993 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 is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. [...1471 lines suppressed...] .14891986,0.00234068,0.00270111,0.0,0.00061599,0.00017593,0.0,0.004589 04,-0.00410159,0.0,-0.01911184,-0.01891703,0.0,-0.00077003,-0.00016677 ,0.0,-0.00008549,-0.00002399,0.0,-0.00094407,-0.00121661,0.0,0.0005438 0,0.00115181,0.0,0.00222522,0.00455055,0.0,-0.13024807,-0.30555094,0.0 ,-0.00057863,0.00107574,0.0,0.14142340,0.32032181,0.0,0.0,0.00791156,0 .0,0.0,-0.00072365,0.0,0.0,0.00847977,0.0,0.0,0.00624281,0.0,0.0,0.000 56057,0.0,0.0,-0.00103048,0.0,0.0,-0.00032407,0.0,0.0,-0.00484513,0.0, 0.0,0.00533139,0.0,0.0,-0.04900796,0.0,0.0,-0.00521257,0.0,0.0,0.03261 774\\0.00007626,0.0,0.0,0.00003808,-0.00003834,0.0,0.00000941,0.000162 70,0.0,-0.00000242,0.0,0.0,-0.00007326,0.0,0.0,0.00002024,0.00005778,0 .0,-0.00004931,0.00005682,0.0,-0.00003745,0.0,0.0,0.00003808,0.0000383 4,0.0,0.00000941,-0.00016270,0.0,0.00002024,-0.00005778,0.0,-0.0000493 1,-0.00005682,0.0\\\@ "PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY Job cpu time: 0 days 2 hours 8 minutes 30.2 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 1 Scr= 0 Normal termination of Gaussian 92. --- NEW FILE: phenylnitrene.g94.out --- Entering Gaussian System, Link 0=g94 Initial command: /usr/local/etc/gaussian94/B3/1/l1.exe /wrk/mg37511/G94.tmp47924.sk/g94-185836.inp -scrdir=/wrk/mg37511/G94.tmp47924.sk/ Entering Link 1 = /usr/local/etc/gaussian94/B3/1/l1.exe PID= 185844. Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the 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 is provided under written license and may be used, copied, transmitted, or stored only in accord with that [...1041 lines suppressed...] ,0.,-0.14716510,-0.12987018,0.,0.00125407,0.00039487,0.,0.14891986,0.0 0234068,0.00270111,0.,0.00061599,0.00017593,0.,0.00458904,-0.00410159, 0.,-0.01911184,-0.01891703,0.,-0.00077003,-0.00016677,0.,-0.00008549,- 0.00002399,0.,-0.00094407,-0.00121661,0.,0.00054381,0.00115181,0.,0.00 222522,0.00455055,0.,-0.13024807,-0.30555094,0.,-0.00057863,0.00107574 ,0.,0.14142340,0.32032181,0.,0.,0.00791156,0.,0.,-0.00072365,0.,0.,0.0 0847977,0.,0.,0.00624281,0.,0.,0.00056057,0.,0.,-0.00103048,0.,0.,-0.0 0032407,0.,0.,-0.00484513,0.,0.,0.00533139,0.,0.,-0.04900796,0.,0.,-0. 00521257,0.,0.,0.03261774\\0.00007625,0.,0.,0.00003809,-0.00003834,0., 0.00000941,0.00016270,0.,-0.00000242,0.,0.,-0.00007325,0.,0.,0.0000202 4,0.00005778,0.,-0.00004931,0.00005682,0.,-0.00003745,0.,0.,0.00003809 ,0.00003834,0.,0.00000941,-0.00016270,0.,0.00002024,-0.00005778,0.,-0. 00004931,-0.00005682,0.\\\@ THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 0 hours 11 minutes 39.3 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 94 --- NEW FILE: tms.log --- IRIX64 gwdu43 6.2 03131015 IP21 Entering Gaussian System, Link 0=g94 Initial command: /usr/product/gaussian/g94/l1.exe /usr/localtmp/g94-19060.inp -scrdir=/usr/localtmp/ Entering Link 1 = /usr/product/gaussian/g94/l1.exe PID= 19066. Cite this work as: Gaussian 94, Revision D.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. *************************************** [...5684 lines suppressed...] #T RHF/6-311+G(2D,P) GEOM=ALLCHECK GUESS=READ NMR TEST\\TMS, Opt + NMR \\0,1\C,0.000000016,0.,-1.9100213469\Si,0.,0.,0.\C,1.8007853901,0.,0.6 366737973\C,-0.900392703,1.5595258992,0.6366737748\C,-0.900392703,-1.5 595258992,0.6366737748\H,1.0187603267,0.,-2.3153694005\H,-0.5093801343 ,-0.8822723065,-2.3153694133\H,-0.5093801343,0.8822723065,-2.315369413 3\H,2.5225379842,0.,-0.1887066049\H,2.0131578184,0.8822723065,1.252038 0343\H,2.0131578184,-0.8822723065,1.2520380343\H,-1.2612689897,2.18458 19749,-0.1887066365\H,-1.7706491554,1.3023096684,1.2520380027\H,-0.242 5086944,2.1845819749,1.2520380155\H,-1.2612689897,-2.1845819749,-0.188 7066365\H,-0.2425086944,-2.1845819749,1.2520380155\H,-1.7706491554,-1. 3023096684,1.2520380027\\Version=SGI-G94RevD.4\HF=-447.4768801\RMSD=9. 742e-09\Dipole=0.,0.,0.\PG=TD [O(Si1),4C3(C1),6SGD(H2)]\\@ IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 0 days 1 hours 31 minutes 9.4 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 94 |