From owner-chemistry@ccl.net Sun Jan 1 13:36:00 2012 From: "Enrico D Ortenzio enrico.dortenzio_-_hotmail.it" To: CCL Subject: CCL:G: Opt Ir Message-Id: <-46104-120101130144-25048-vjSbnOJMTPsHbRdnf1Sn9g-,-server.ccl.net> X-Original-From: "Enrico D Ortenzio" Date: Sun, 1 Jan 2012 13:01:43 -0500 Sent to CCL by: "Enrico D Ortenzio" [enrico.dortenzio!=!hotmail.it] I'm trying using g09w... This is the input file: %chk=C:\Users\Enrico D\Desktop\untitled.chk # opt b3lyp/gen geom=connectivity pop=readradii pseudo=read Title Card Required 0 2 C 4.52524339 -0.09789019 2.09918254 C 3.58526629 -0.89810430 2.66166782 C 2.16060863 -0.87790671 2.08644558 N 1.89131084 -0.10912498 1.06781310 C 2.87063215 0.79462362 0.50077553 C 4.14433529 0.82203192 0.93328089 C 2.36495899 -1.07611783 -1.73532275 C 3.07282971 -2.04729069 -2.35808347 C 2.67158031 -3.52286997 -2.16711577 C 1.63540872 -3.82039466 -1.35136189 C 0.92544191 -2.66284087 -0.61696888 N 1.25038260 -1.42865530 -0.84065937 C 2.27458504 1.68822117 -0.59281571 C -0.17709921 -2.84028339 0.44788877 N 1.02790642 1.46791074 -0.85299512 C 0.27047404 2.31633228 -1.78632456 C 0.88180505 3.34262513 -2.42805988 C 2.39321155 3.57664864 -2.19460938 C 3.05829404 2.78634339 -1.33361539 C -0.70639411 -4.02371643 0.81746027 C -1.78308419 -4.02577927 1.91154722 C -2.14598961 -2.83846944 2.46041817 C -1.48703818 -1.52572133 1.96649518 N -0.61883464 -1.57713716 1.02721368 C 0.00317921 2.59457560 1.23445649 C -2.00068776 -1.75537921 -1.15250447 C -3.30959452 -2.04007365 -1.42630746 C -4.39639936 -0.99840846 -1.14450162 C -4.01934124 0.21259440 -0.68009321 C -2.53701277 0.45101721 -0.34391680 N -1.64496872 -0.46292074 -0.54224945 C -2.00436700 1.75465046 0.25497495 N -0.63235221 1.64078279 0.63043748 C -2.70806131 2.89722014 0.42202369 C -1.98581367 4.09670511 1.03068660 C -0.69970689 3.95276783 1.43536085 Ir 0.20196186 -0.05942432 0.09007759 C -2.69947791 5.44015676 1.17583915 C -5.88263065 -1.31768418 -1.36582379 H 5.52477236 -0.10493351 2.46044743 H 3.82649437 -1.53664648 3.48829239 H 1.39634830 -1.49388882 2.50469339 H 4.86806643 1.45044888 0.47625965 H 2.62364433 -0.04867091 -1.88561675 H 3.89418142 -1.79329586 -2.99220542 H 3.19397990 -4.30229742 -2.68511152 H 1.31721395 -4.83716921 -1.22805178 H -0.75919384 2.12854818 -1.96194227 H 0.32981645 3.98394670 -3.08566184 H 2.89570579 4.35974192 -2.70595458 H 4.11516211 2.92237061 -1.16173806 H -0.37737595 -4.93096285 0.36873421 H -2.24265851 -4.93827433 2.22891500 H -2.87415955 -2.81220394 3.23922825 H -1.73922652 -0.58965493 2.38944166 H 0.99228408 2.44563809 1.55899263 H -1.24456564 -2.47342388 -1.35666764 H -3.57950279 -2.99553077 -1.82065418 H -4.73714534 0.98963747 -0.54389424 H -3.73623277 2.96959671 0.13831815 H -0.17656624 4.76521447 1.88674474 H -2.29104719 5.95573156 2.01578638 H -2.56726005 6.03898443 0.29550235 H -3.73804492 5.25603739 1.33016926 H -6.40412091 -0.42280596 -1.63561403 H -5.98729174 -2.03846204 -2.15247805 H -6.28981462 -1.71557160 -0.46128773 1 2 2.0 6 1.0 40 1.0 2 3 1.0 41 1.0 3 4 2.0 42 1.0 4 5 1.0 37 1.0 5 6 2.0 13 1.0 6 43 1.0 7 8 2.0 12 1.0 44 1.0 8 9 1.0 45 1.0 9 10 2.0 46 1.0 10 11 1.0 47 1.0 11 12 2.0 14 1.0 12 37 1.0 13 15 2.0 19 1.0 14 20 2.0 24 1.0 15 16 1.0 37 1.0 16 17 2.0 48 1.0 17 18 1.0 49 1.0 18 19 2.0 50 1.0 19 51 1.0 20 21 1.0 52 1.0 21 22 2.0 53 1.0 22 23 1.0 54 1.0 23 24 2.0 55 1.0 24 37 1.0 25 33 2.0 36 1.0 56 1.0 26 27 2.0 31 1.0 57 1.0 27 28 1.0 58 1.0 28 29 2.0 39 1.0 29 30 1.0 59 1.0 30 31 2.0 32 1.0 31 37 1.0 32 33 1.0 34 2.0 33 37 1.0 34 35 1.0 60 1.0 35 36 2.0 38 1.0 36 61 1.0 37 38 62 1.0 63 1.0 64 1.0 39 65 1.0 66 1.0 67 1.0 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 H 0 S 3 1.00 33.8650000 0.0254938 5.0947900 0.1903730 1.1587900 0.8521610 S 1 1.00 0.3258400 1.0000000 S 1 1.00 0.1027410 1.0000000 P 1 1.00 0.7500000 1.0000000 **** C 0 S 6 1.00 4563.2400000 0.00196665 682.0240000 0.0152306 154.9730000 0.0761269 44.4553000 0.2608010 13.0290000 0.6164620 1.8277300 0.2210060 SP 3 1.00 20.9642000 0.1146600 0.0402487 4.8033100 0.9199990 0.2375940 1.4593300 -0.00303068 0.8158540 SP 1 1.00 0.4834560 1.0000000 1.0000000 SP 1 1.00 0.1455850 1.0000000 1.0000000 D 1 1.00 0.6260000 1.0000000 **** N 0 S 6 1.00 6293.4800000 0.00196979 949.0440000 0.0149613 218.7760000 0.0735006 63.6916000 0.2489370 18.8282000 0.6024600 2.7202300 0.2562020 SP 3 1.00 30.6331000 0.1119060 0.0383119 7.0261400 0.9216660 0.2374030 2.1120500 -0.00256919 0.8175920 SP 1 1.00 0.6840090 1.0000000 1.0000000 SP 1 1.00 0.2008780 1.0000000 1.0000000 D 1 1.00 0.9130000 1.0000000 **** 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 **** Ir 0 S 3 1.00 0.2350000000E+01 -0.1678464000E+01 0.1582000000E+01 0.2095255000E+01 0.5018000000E+00 0.4162934000E+00 S 4 1.00 0.2350000000E+01 0.1646447000E+01 0.1582000000E+01 -0.2274815000E+01 0.5018000000E+00 -0.1049436000E+01 0.2500000000E+00 0.1216779000E+01 S 1 1.00 0.5980000000E-01 1.0000000 P 3 1.00 0.2792000000E+01 -0.3889212000E+00 0.1541000000E+01 0.9077516000E+00 0.5285000000E+00 0.4691443000E+00 P 4 1.00 0.2792000000E+01 0.1204123500E+00 0.1541000000E+01 -0.3272359500E+00 0.5285000000E+00 -0.7907718000E-01 0.9800000000E-01 0.7632532200E+00 P 1 1.00 0.2900000000E-01 1.0000000 D 2 1.00 0.1240000000E+01 0.5087022000E+00 0.4647000000E+00 0.5862102000E+00 D 1 1.00 0.1529000000E+00 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 **** Ir 0 LANL2DZ **** Ir 0 LANL2DZ Ir 0.82 ----------------------------------------------------------- and this is part of the output my problems: - "No pseudopotential on this center"..HOW CAN I RESOLVE? - "Warning! Ir atom 37 has 77 valence electrons but only 22 basis functions.This is less than a minimal basis set!"....WHAT SHOULD I DO? i use b3lyp functional, 6-31g** basis set for H C and N and LANL2DZ basis set for Ir...from https://bse.pnl.gov/bse/portal and i specify Ir radii with pop=(readradii).... Is there any error in input? Entering Link 1 = C:\G09W\l1.exe PID= 344. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 01-Jan-2012 ****************************************** %chk=C:\Users\Enrico D\Desktop\untitled.chk ----------------------------------------------------------- # opt b3lyp/gen geom=connectivity pop=readradii pseudo=read ----------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,20=100,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,20=100,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C 4.52524 -0.09789 2.09918 C 3.58527 -0.8981 2.66167 C 2.16061 -0.87791 2.08645 N 1.89131 -0.10912 1.06781 C 2.87063 0.79462 0.50078 C 4.14434 0.82203 0.93328 C 2.36496 -1.07612 -1.73532 C 3.07283 -2.04729 -2.35808 C 2.67158 -3.52287 -2.16712 C 1.63541 -3.82039 -1.35136 C 0.92544 -2.66284 -0.61697 N 1.25038 -1.42866 -0.84066 C 2.27459 1.68822 -0.59282 C -0.1771 -2.84028 0.44789 N 1.02791 1.46791 -0.853 C 0.27047 2.31633 -1.78632 C 0.88181 3.34263 -2.42806 C 2.39321 3.57665 -2.19461 C 3.05829 2.78634 -1.33362 C -0.70639 -4.02372 0.81746 C -1.78308 -4.02578 1.91155 C -2.14599 -2.83847 2.46042 C -1.48704 -1.52572 1.9665 N -0.61883 -1.57714 1.02721 C 0.00318 2.59458 1.23446 C -2.00069 -1.75538 -1.1525 C -3.30959 -2.04007 -1.42631 C -4.3964 -0.99841 -1.1445 C -4.01934 0.21259 -0.68009 C -2.53701 0.45102 -0.34392 N -1.64497 -0.46292 -0.54225 C -2.00437 1.75465 0.25497 N -0.63235 1.64078 0.63044 C -2.70806 2.89722 0.42202 C -1.98581 4.09671 1.03069 C -0.69971 3.95277 1.43536 Ir 0.20196 -0.05942 0.09008 C -2.69948 5.44016 1.17584 C -5.88263 -1.31768 -1.36582 H 5.52477 -0.10493 2.46045 H 3.82649 -1.53665 3.48829 H 1.39635 -1.49389 2.50469 H 4.86807 1.45045 0.47626 H 2.62364 -0.04867 -1.88562 H 3.89418 -1.7933 -2.99221 H 3.19398 -4.3023 -2.68511 H 1.31721 -4.83717 -1.22805 H -0.75919 2.12855 -1.96194 H 0.32982 3.98395 -3.08566 H 2.89571 4.35974 -2.70595 H 4.11516 2.92237 -1.16174 H -0.37738 -4.93096 0.36873 H -2.24266 -4.93827 2.22892 H -2.87416 -2.8122 3.23923 H -1.73923 -0.58965 2.38944 H 0.99228 2.44564 1.55899 H -1.24457 -2.47342 -1.35667 H -3.5795 -2.99553 -1.82065 H -4.73715 0.98964 -0.54389 H -3.73623 2.9696 0.13832 H -0.17657 4.76521 1.88674 H -2.29105 5.95573 2.01579 H -2.56726 6.03898 0.2955 H -3.73804 5.25604 1.33017 H -6.40412 -0.42281 -1.63561 H -5.98729 -2.03846 -2.15248 H -6.28981 -1.71557 -0.46129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3566 estimate D2E/DX2 ! ! R2 R(1,6) 1.5332 estimate D2E/DX2 ! ! R3 R(1,40) 1.0628 estimate D2E/DX2 ! ! R4 R(2,3) 1.5365 estimate D2E/DX2 ! ! R5 R(2,41) 1.072 estimate D2E/DX2 ! ! R6 R(3,4) 1.3043 estimate D2E/DX2 ! ! R7 R(3,42) 1.067 estimate D2E/DX2 ! ! R8 R(4,5) 1.4482 estimate D2E/DX2 ! ! R9 R(4,37) 1.9525 estimate D2E/DX2 ! ! R10 R(5,6) 1.3454 estimate D2E/DX2 ! ! R11 R(5,13) 1.5329 estimate D2E/DX2 ! ! R12 R(6,43) 1.0619 estimate D2E/DX2 ! ! R13 R(7,8) 1.3535 estimate D2E/DX2 ! ! R14 R(7,12) 1.4721 estimate D2E/DX2 ! ! R15 R(7,44) 1.0701 estimate D2E/DX2 ! ! R16 R(8,9) 1.541 estimate D2E/DX2 ! ! R17 R(8,45) 1.0683 estimate D2E/DX2 ! ! R18 R(9,10) 1.3519 estimate D2E/DX2 ! ! R19 R(9,46) 1.0718 estimate D2E/DX2 ! ! R20 R(10,11) 1.5438 estimate D2E/DX2 ! ! R21 R(10,47) 1.0725 estimate D2E/DX2 ! ! R22 R(11,12) 1.2957 estimate D2E/DX2 ! ! R23 R(11,14) 1.5431 estimate D2E/DX2 ! ! R24 R(12,37) 1.9597 estimate D2E/DX2 ! ! R25 R(13,15) 1.2925 estimate D2E/DX2 ! ! R26 R(13,19) 1.5391 estimate D2E/DX2 ! ! R27 R(14,20) 1.3481 estimate D2E/DX2 ! ! R28 R(14,24) 1.4582 estimate D2E/DX2 ! ! R29 R(15,16) 1.4713 estimate D2E/DX2 ! ! R30 R(15,37) 1.9759 estimate D2E/DX2 ! ! R31 R(16,17) 1.356 estimate D2E/DX2 ! ! R32 R(16,48) 1.0613 estimate D2E/DX2 ! ! R33 R(17,18) 1.5471 estimate D2E/DX2 ! ! R34 R(17,49) 1.0716 estimate D2E/DX2 ! ! R35 R(18,19) 1.3447 estimate D2E/DX2 ! ! R36 R(18,50) 1.0617 estimate D2E/DX2 ! ! R37 R(19,51) 1.0794 estimate D2E/DX2 ! ! R38 R(20,21) 1.535 estimate D2E/DX2 ! ! R39 R(20,52) 1.0643 estimate D2E/DX2 ! ! R40 R(21,22) 1.3574 estimate D2E/DX2 ! ! R41 R(21,53) 1.0698 estimate D2E/DX2 ! ! R42 R(22,23) 1.5497 estimate D2E/DX2 ! ! R43 R(22,54) 1.0665 estimate D2E/DX2 ! ! R44 R(23,24) 1.2801 estimate D2E/DX2 ! ! R45 R(23,55) 1.0577 estimate D2E/DX2 ! ! R46 R(24,37) 1.9635 estimate D2E/DX2 ! ! R47 R(25,33) 1.2956 estimate D2E/DX2 ! ! R48 R(25,36) 1.5424 estimate D2E/DX2 ! ! R49 R(25,56) 1.0516 estimate D2E/DX2 ! ! R50 R(26,27) 1.3672 estimate D2E/DX2 ! ! R51 R(26,31) 1.4729 estimate D2E/DX2 ! ! R52 R(26,57) 1.0625 estimate D2E/DX2 ! ! R53 R(27,28) 1.5315 estimate D2E/DX2 ! ! R54 R(27,58) 1.0683 estimate D2E/DX2 ! ! R55 R(28,29) 1.3507 estimate D2E/DX2 ! ! R56 R(28,39) 1.5362 estimate D2E/DX2 ! ! R57 R(29,30) 1.5386 estimate D2E/DX2 ! ! R58 R(29,59) 1.0666 estimate D2E/DX2 ! ! R59 R(30,31) 1.2924 estimate D2E/DX2 ! ! R60 R(30,32) 1.5303 estimate D2E/DX2 ! ! R61 R(31,37) 1.9934 estimate D2E/DX2 ! ! R62 R(32,33) 1.427 estimate D2E/DX2 ! ! R63 R(32,34) 1.3522 estimate D2E/DX2 ! ! R64 R(33,37) 1.9695 estimate D2E/DX2 ! ! R65 R(34,35) 1.5267 estimate D2E/DX2 ! ! R66 R(34,60) 1.069 estimate D2E/DX2 ! ! R67 R(35,36) 1.3559 estimate D2E/DX2 ! ! R68 R(35,38) 1.5282 estimate D2E/DX2 ! ! R69 R(36,61) 1.0665 estimate D2E/DX2 ! ! R70 R(38,62) 1.0668 estimate D2E/DX2 ! ! R71 R(38,63) 1.0729 estimate D2E/DX2 ! ! R72 R(38,64) 1.066 estimate D2E/DX2 ! ! R73 R(39,65) 1.0703 estimate D2E/DX2 ! ! R74 R(39,66) 1.0721 estimate D2E/DX2 ! ! R75 R(39,67) 1.0688 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.8077 estimate D2E/DX2 ! ! A2 A(2,1,40) 120.45 estimate D2E/DX2 ! ! A3 A(6,1,40) 119.7422 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.6512 estimate D2E/DX2 ! ! A5 A(1,2,41) 121.0081 estimate D2E/DX2 ! ! A6 A(3,2,41) 120.3402 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.4432 estimate D2E/DX2 ! ! A8 A(2,3,42) 120.6499 estimate D2E/DX2 ! ! A9 A(4,3,42) 119.9029 estimate D2E/DX2 ! ! A10 A(3,4,5) 122.2756 estimate D2E/DX2 ! ! A11 A(3,4,37) 125.784 estimate D2E/DX2 ! ! A12 A(5,4,37) 111.9085 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.8047 estimate D2E/DX2 ! ! A14 A(4,5,13) 112.3445 estimate D2E/DX2 ! ! A15 A(6,5,13) 125.8441 estimate D2E/DX2 ! ! A16 A(1,6,5) 117.8678 estimate D2E/DX2 ! ! A17 A(1,6,43) 120.8669 estimate D2E/DX2 ! ! A18 A(5,6,43) 121.261 estimate D2E/DX2 ! ! A19 A(8,7,12) 120.2495 estimate D2E/DX2 ! ! A20 A(8,7,44) 119.858 estimate D2E/DX2 ! ! A21 A(12,7,44) 119.8891 estimate D2E/DX2 ! ! A22 A(7,8,9) 119.5932 estimate D2E/DX2 ! ! A23 A(7,8,45) 120.3049 estimate D2E/DX2 ! ! A24 A(9,8,45) 120.0931 estimate D2E/DX2 ! ! A25 A(8,9,10) 119.0173 estimate D2E/DX2 ! ! A26 A(8,9,46) 120.6325 estimate D2E/DX2 ! ! A27 A(10,9,46) 120.3422 estimate D2E/DX2 ! ! A28 A(9,10,11) 118.3275 estimate D2E/DX2 ! ! A29 A(9,10,47) 120.3587 estimate D2E/DX2 ! ! A30 A(11,10,47) 121.3127 estimate D2E/DX2 ! ! A31 A(10,11,12) 121.1147 estimate D2E/DX2 ! ! A32 A(10,11,14) 124.7959 estimate D2E/DX2 ! ! A33 A(12,11,14) 114.0708 estimate D2E/DX2 ! ! A34 A(7,12,11) 121.5283 estimate D2E/DX2 ! ! A35 A(7,12,37) 121.7627 estimate D2E/DX2 ! ! A36 A(11,12,37) 116.7034 estimate D2E/DX2 ! ! A37 A(5,13,15) 114.7914 estimate D2E/DX2 ! ! A38 A(5,13,19) 124.1464 estimate D2E/DX2 ! ! A39 A(15,13,19) 121.0569 estimate D2E/DX2 ! ! A40 A(11,14,20) 124.7984 estimate D2E/DX2 ! ! A41 A(11,14,24) 113.0175 estimate D2E/DX2 ! ! A42 A(20,14,24) 122.1815 estimate D2E/DX2 ! ! A43 A(13,15,16) 121.7348 estimate D2E/DX2 ! ! A44 A(13,15,37) 116.0323 estimate D2E/DX2 ! ! A45 A(16,15,37) 122.2299 estimate D2E/DX2 ! ! A46 A(15,16,17) 120.302 estimate D2E/DX2 ! ! A47 A(15,16,48) 120.1602 estimate D2E/DX2 ! ! A48 A(17,16,48) 119.5378 estimate D2E/DX2 ! ! A49 A(16,17,18) 118.9133 estimate D2E/DX2 ! ! A50 A(16,17,49) 120.738 estimate D2E/DX2 ! ! A51 A(18,17,49) 120.3487 estimate D2E/DX2 ! ! A52 A(17,18,19) 119.399 estimate D2E/DX2 ! ! A53 A(17,18,50) 120.0832 estimate D2E/DX2 ! ! A54 A(19,18,50) 120.5162 estimate D2E/DX2 ! ! A55 A(13,19,18) 118.4022 estimate D2E/DX2 ! ! A56 A(13,19,51) 120.7877 estimate D2E/DX2 ! ! A57 A(18,19,51) 120.8091 estimate D2E/DX2 ! ! A58 A(14,20,21) 118.1631 estimate D2E/DX2 ! ! A59 A(14,20,52) 120.7557 estimate D2E/DX2 ! ! A60 A(21,20,52) 121.078 estimate D2E/DX2 ! ! A61 A(20,21,22) 118.3293 estimate D2E/DX2 ! ! A62 A(20,21,53) 120.9232 estimate D2E/DX2 ! ! A63 A(22,21,53) 120.7457 estimate D2E/DX2 ! ! A64 A(21,22,23) 119.8932 estimate D2E/DX2 ! ! A65 A(21,22,54) 119.9559 estimate D2E/DX2 ! ! A66 A(23,22,54) 120.1459 estimate D2E/DX2 ! ! A67 A(22,23,24) 119.2249 estimate D2E/DX2 ! ! A68 A(22,23,55) 121.3904 estimate D2E/DX2 ! ! A69 A(24,23,55) 119.3847 estimate D2E/DX2 ! ! A70 A(14,24,23) 122.125 estimate D2E/DX2 ! ! A71 A(14,24,37) 110.6906 estimate D2E/DX2 ! ! A72 A(23,24,37) 127.0615 estimate D2E/DX2 ! ! A73 A(33,25,36) 119.042 estimate D2E/DX2 ! ! A74 A(33,25,56) 120.0672 estimate D2E/DX2 ! ! A75 A(36,25,56) 120.8732 estimate D2E/DX2 ! ! A76 A(27,26,31) 119.7958 estimate D2E/DX2 ! ! A77 A(27,26,57) 120.1373 estimate D2E/DX2 ! ! A78 A(31,26,57) 120.0493 estimate D2E/DX2 ! ! A79 A(26,27,28) 120.0582 estimate D2E/DX2 ! ! A80 A(26,27,58) 120.1351 estimate D2E/DX2 ! ! A81 A(28,27,58) 119.7975 estimate D2E/DX2 ! ! A82 A(27,28,29) 118.3573 estimate D2E/DX2 ! ! A83 A(27,28,39) 121.2436 estimate D2E/DX2 ! ! A84 A(29,28,39) 120.3955 estimate D2E/DX2 ! ! A85 A(28,29,30) 118.883 estimate D2E/DX2 ! ! A86 A(28,29,59) 120.6122 estimate D2E/DX2 ! ! A87 A(30,29,59) 120.5042 estimate D2E/DX2 ! ! A88 A(29,30,31) 121.4578 estimate D2E/DX2 ! ! A89 A(29,30,32) 123.5639 estimate D2E/DX2 ! ! A90 A(31,30,32) 114.975 estimate D2E/DX2 ! ! A91 A(26,31,30) 121.1588 estimate D2E/DX2 ! ! A92 A(26,31,37) 122.1951 estimate D2E/DX2 ! ! A93 A(30,31,37) 116.5943 estimate D2E/DX2 ! ! A94 A(30,32,33) 111.6937 estimate D2E/DX2 ! ! A95 A(30,32,34) 125.9448 estimate D2E/DX2 ! ! A96 A(33,32,34) 122.3611 estimate D2E/DX2 ! ! A97 A(25,33,32) 122.3823 estimate D2E/DX2 ! ! A98 A(25,33,37) 123.7565 estimate D2E/DX2 ! ! A99 A(32,33,37) 113.8282 estimate D2E/DX2 ! ! A100 A(32,34,35) 117.8338 estimate D2E/DX2 ! ! A101 A(32,34,60) 121.6624 estimate D2E/DX2 ! ! A102 A(35,34,60) 120.5036 estimate D2E/DX2 ! ! A103 A(34,35,36) 118.9661 estimate D2E/DX2 ! ! A104 A(34,35,38) 120.5068 estimate D2E/DX2 ! ! A105 A(36,35,38) 120.5265 estimate D2E/DX2 ! ! A106 A(25,36,35) 119.1327 estimate D2E/DX2 ! ! A107 A(25,36,61) 120.1573 estimate D2E/DX2 ! ! A108 A(35,36,61) 120.71 estimate D2E/DX2 ! ! A109 A(4,37,12) 75.9456 estimate D2E/DX2 ! ! A110 A(4,37,15) 84.0889 estimate D2E/DX2 ! ! A111 A(4,37,24) 95.9124 estimate D2E/DX2 ! ! A112 A(4,37,31) 162.807 estimate D2E/DX2 ! ! A113 A(4,37,33) 104.5432 estimate D2E/DX2 ! ! A114 A(12,37,15) 95.1501 estimate D2E/DX2 ! ! A115 A(12,37,24) 84.8509 estimate D2E/DX2 ! ! A116 A(12,37,31) 101.7475 estimate D2E/DX2 ! ! A117 A(12,37,33) 163.7682 estimate D2E/DX2 ! ! A118 A(15,37,31) 113.1004 estimate D2E/DX2 ! ! A119 A(15,37,33) 68.9449 estimate D2E/DX2 ! ! A120 A(24,37,31) 66.8983 estimate D2E/DX2 ! ! A121 A(24,37,33) 111.054 estimate D2E/DX2 ! ! A122 A(31,37,33) 82.4888 estimate D2E/DX2 ! ! A123 A(35,38,62) 108.7147 estimate D2E/DX2 ! ! A124 A(35,38,63) 110.8055 estimate D2E/DX2 ! ! A125 A(35,38,64) 108.4757 estimate D2E/DX2 ! ! A126 A(62,38,63) 109.2147 estimate D2E/DX2 ! ! A127 A(62,38,64) 110.028 estimate D2E/DX2 ! ! A128 A(63,38,64) 109.5886 estimate D2E/DX2 ! ! A129 A(28,39,65) 109.5082 estimate D2E/DX2 ! ! A130 A(28,39,66) 109.8714 estimate D2E/DX2 ! ! A131 A(28,39,67) 108.9072 estimate D2E/DX2 ! ! A132 A(65,39,66) 109.2449 estimate D2E/DX2 ! ! A133 A(65,39,67) 109.814 estimate D2E/DX2 ! ! A134 A(66,39,67) 109.4829 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 1.2782 estimate D2E/DX2 ! ! D2 D(6,1,2,41) -178.9665 estimate D2E/DX2 ! ! D3 D(40,1,2,3) -178.6506 estimate D2E/DX2 ! ! D4 D(40,1,2,41) 1.1047 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.3329 estimate D2E/DX2 ! ! D6 D(2,1,6,43) -179.586 estimate D2E/DX2 ! ! D7 D(40,1,6,5) 179.5964 estimate D2E/DX2 ! ! D8 D(40,1,6,43) 0.3433 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.7715 estimate D2E/DX2 ! ! D10 D(1,2,3,42) -179.9595 estimate D2E/DX2 ! ! D11 D(41,2,3,4) -178.9855 estimate D2E/DX2 ! ! D12 D(41,2,3,42) 0.2835 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -3.7734 estimate D2E/DX2 ! ! D14 D(2,3,4,37) 174.0029 estimate D2E/DX2 ! ! D15 D(42,3,4,5) 176.952 estimate D2E/DX2 ! ! D16 D(42,3,4,37) -5.2717 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 4.866 estimate D2E/DX2 ! ! D18 D(3,4,5,13) -174.2398 estimate D2E/DX2 ! ! D19 D(37,4,5,6) -173.1898 estimate D2E/DX2 ! ! D20 D(37,4,5,13) 7.7045 estimate D2E/DX2 ! ! D21 D(3,4,37,12) -89.3175 estimate D2E/DX2 ! ! D22 D(3,4,37,15) 173.851 estimate D2E/DX2 ! ! D23 D(3,4,37,24) -6.1482 estimate D2E/DX2 ! ! D24 D(3,4,37,31) -5.0002 estimate D2E/DX2 ! ! D25 D(3,4,37,33) 107.4293 estimate D2E/DX2 ! ! D26 D(5,4,37,12) 88.6561 estimate D2E/DX2 ! ! D27 D(5,4,37,15) -8.1753 estimate D2E/DX2 ! ! D28 D(5,4,37,24) 171.8254 estimate D2E/DX2 ! ! D29 D(5,4,37,31) 172.9734 estimate D2E/DX2 ! ! D30 D(5,4,37,33) -74.5971 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -2.603 estimate D2E/DX2 ! ! D32 D(4,5,6,43) 176.647 estimate D2E/DX2 ! ! D33 D(13,5,6,1) 176.3766 estimate D2E/DX2 ! ! D34 D(13,5,6,43) -4.3734 estimate D2E/DX2 ! ! D35 D(4,5,13,15) -1.8509 estimate D2E/DX2 ! ! D36 D(4,5,13,19) 177.3173 estimate D2E/DX2 ! ! D37 D(6,5,13,15) 179.0866 estimate D2E/DX2 ! ! D38 D(6,5,13,19) -1.7451 estimate D2E/DX2 ! ! D39 D(12,7,8,9) 2.3017 estimate D2E/DX2 ! ! D40 D(12,7,8,45) -178.7771 estimate D2E/DX2 ! ! D41 D(44,7,8,9) -178.3758 estimate D2E/DX2 ! ! D42 D(44,7,8,45) 0.5454 estimate D2E/DX2 ! ! D43 D(8,7,12,11) 0.5827 estimate D2E/DX2 ! ! D44 D(8,7,12,37) 179.6932 estimate D2E/DX2 ! ! D45 D(44,7,12,11) -178.7396 estimate D2E/DX2 ! ! D46 D(44,7,12,37) 0.3709 estimate D2E/DX2 ! ! D47 D(7,8,9,10) -1.5965 estimate D2E/DX2 ! ! D48 D(7,8,9,46) 177.3762 estimate D2E/DX2 ! ! D49 D(45,8,9,10) 179.48 estimate D2E/DX2 ! ! D50 D(45,8,9,46) -1.5473 estimate D2E/DX2 ! ! D51 D(8,9,10,11) -1.6453 estimate D2E/DX2 ! ! D52 D(8,9,10,47) 177.9774 estimate D2E/DX2 ! ! D53 D(46,9,10,11) 179.3789 estimate D2E/DX2 ! ! D54 D(46,9,10,47) -0.9983 estimate D2E/DX2 ! ! D55 D(9,10,11,12) 4.562 estimate D2E/DX2 ! ! D56 D(9,10,11,14) -173.7756 estimate D2E/DX2 ! ! D57 D(47,10,11,12) -175.0571 estimate D2E/DX2 ! ! D58 D(47,10,11,14) 6.6054 estimate D2E/DX2 ! ! D59 D(10,11,12,7) -4.0093 estimate D2E/DX2 ! ! D60 D(10,11,12,37) 176.8373 estimate D2E/DX2 ! ! D61 D(14,11,12,7) 174.4956 estimate D2E/DX2 ! ! D62 D(14,11,12,37) -4.6578 estimate D2E/DX2 ! ! D63 D(10,11,14,20) -3.6973 estimate D2E/DX2 ! ! D64 D(10,11,14,24) 176.8892 estimate D2E/DX2 ! ! D65 D(12,11,14,20) 177.8614 estimate D2E/DX2 ! ! D66 D(12,11,14,24) -1.5521 estimate D2E/DX2 ! ! D67 D(7,12,37,4) -74.7583 estimate D2E/DX2 ! ! D68 D(7,12,37,15) 7.8208 estimate D2E/DX2 ! ! D69 D(7,12,37,24) -172.1802 estimate D2E/DX2 ! ! D70 D(7,12,37,31) 122.7252 estimate D2E/DX2 ! ! D71 D(7,12,37,33) 19.0365 estimate D2E/DX2 ! ! D72 D(11,12,37,4) 104.393 estimate D2E/DX2 ! ! D73 D(11,12,37,15) -173.0279 estimate D2E/DX2 ! ! D74 D(11,12,37,24) 6.9711 estimate D2E/DX2 ! ! D75 D(11,12,37,31) -58.1235 estimate D2E/DX2 ! ! D76 D(11,12,37,33) -161.8123 estimate D2E/DX2 ! ! D77 D(5,13,15,16) 174.3544 estimate D2E/DX2 ! ! D78 D(5,13,15,37) -5.0298 estimate D2E/DX2 ! ! D79 D(19,13,15,16) -4.842 estimate D2E/DX2 ! ! D80 D(19,13,15,37) 175.7738 estimate D2E/DX2 ! ! D81 D(5,13,19,18) -174.5787 estimate D2E/DX2 ! ! D82 D(5,13,19,51) 5.0717 estimate D2E/DX2 ! ! D83 D(15,13,19,18) 4.5398 estimate D2E/DX2 ! ! D84 D(15,13,19,51) -175.8097 estimate D2E/DX2 ! ! D85 D(11,14,20,21) 179.0361 estimate D2E/DX2 ! ! D86 D(11,14,20,52) -0.3164 estimate D2E/DX2 ! ! D87 D(24,14,20,21) -1.6017 estimate D2E/DX2 ! ! D88 D(24,14,20,52) 179.0459 estimate D2E/DX2 ! ! D89 D(11,14,24,23) -177.0374 estimate D2E/DX2 ! ! D90 D(11,14,24,37) 6.7282 estimate D2E/DX2 ! ! D91 D(20,14,24,23) 3.5316 estimate D2E/DX2 ! ! D92 D(20,14,24,37) -172.7028 estimate D2E/DX2 ! ! D93 D(13,15,16,17) 1.6524 estimate D2E/DX2 ! ! D94 D(13,15,16,48) -178.3603 estimate D2E/DX2 ! ! D95 D(37,15,16,17) -179.0017 estimate D2E/DX2 ! ! D96 D(37,15,16,48) 0.9856 estimate D2E/DX2 ! ! D97 D(13,15,37,4) 7.6382 estimate D2E/DX2 ! ! D98 D(13,15,37,12) -67.62 estimate D2E/DX2 ! ! D99 D(13,15,37,31) -172.7309 estimate D2E/DX2 ! ! D100 D(13,15,37,33) 115.7198 estimate D2E/DX2 ! ! D101 D(16,15,37,4) -171.7427 estimate D2E/DX2 ! ! D102 D(16,15,37,12) 112.9991 estimate D2E/DX2 ! ! D103 D(16,15,37,31) 7.8882 estimate D2E/DX2 ! ! D104 D(16,15,37,33) -63.6611 estimate D2E/DX2 ! ! D105 D(15,16,17,18) 1.8422 estimate D2E/DX2 ! ! D106 D(15,16,17,49) -178.0646 estimate D2E/DX2 ! ! D107 D(48,16,17,18) -178.1451 estimate D2E/DX2 ! ! D108 D(48,16,17,49) 1.9481 estimate D2E/DX2 ! ! D109 D(16,17,18,19) -1.9656 estimate D2E/DX2 ! ! D110 D(16,17,18,50) 178.4861 estimate D2E/DX2 ! ! D111 D(49,17,18,19) 177.9416 estimate D2E/DX2 ! ! D112 D(49,17,18,50) -1.6067 estimate D2E/DX2 ! ! D113 D(17,18,19,13) -1.0314 estimate D2E/DX2 ! ! D114 D(17,18,19,51) 179.3183 estimate D2E/DX2 ! ! D115 D(50,18,19,13) 178.5149 estimate D2E/DX2 ! ! D116 D(50,18,19,51) -1.1355 estimate D2E/DX2 ! ! D117 D(14,20,21,22) -0.3691 estimate D2E/DX2 ! ! D118 D(14,20,21,53) 179.1332 estimate D2E/DX2 ! ! D119 D(52,20,21,22) 178.9811 estimate D2E/DX2 ! ! D120 D(52,20,21,53) -1.5166 estimate D2E/DX2 ! ! D121 D(20,21,22,23) 0.6884 estimate D2E/DX2 ! ! D122 D(20,21,22,54) -178.5002 estimate D2E/DX2 ! ! D123 D(53,21,22,23) -178.8148 estimate D2E/DX2 ! ! D124 D(53,21,22,54) 1.9966 estimate D2E/DX2 ! ! D125 D(21,22,23,24) 1.0759 estimate D2E/DX2 ! ! D126 D(21,22,23,55) -178.8855 estimate D2E/DX2 ! ! D127 D(54,22,23,24) -179.7371 estimate D2E/DX2 ! ! D128 D(54,22,23,55) 0.3015 estimate D2E/DX2 ! ! D129 D(22,23,24,14) -3.1139 estimate D2E/DX2 ! ! D130 D(22,23,24,37) 172.4704 estimate D2E/DX2 ! ! D131 D(55,23,24,14) 176.8483 estimate D2E/DX2 ! ! D132 D(55,23,24,37) -7.5674 estimate D2E/DX2 ! ! D133 D(14,24,37,4) -82.491 estimate D2E/DX2 ! ! D134 D(14,24,37,12) -7.2328 estimate D2E/DX2 ! ! D135 D(14,24,37,31) 97.8779 estimate D2E/DX2 ! ! D136 D(14,24,37,33) 169.4271 estimate D2E/DX2 ! ! D137 D(23,24,37,4) 101.5057 estimate D2E/DX2 ! ! D138 D(23,24,37,12) 176.7639 estimate D2E/DX2 ! ! D139 D(23,24,37,31) -78.1254 estimate D2E/DX2 ! ! D140 D(23,24,37,33) -6.5762 estimate D2E/DX2 ! ! D141 D(36,25,33,32) -6.1068 estimate D2E/DX2 ! ! D142 D(36,25,33,37) 171.6718 estimate D2E/DX2 ! ! D143 D(56,25,33,32) 175.4051 estimate D2E/DX2 ! ! D144 D(56,25,33,37) -6.8163 estimate D2E/DX2 ! ! D145 D(33,25,36,35) 3.0072 estimate D2E/DX2 ! ! D146 D(33,25,36,61) -176.963 estimate D2E/DX2 ! ! D147 D(56,25,36,35) -178.5172 estimate D2E/DX2 ! ! D148 D(56,25,36,61) 1.5125 estimate D2E/DX2 ! ! D149 D(31,26,27,28) 2.1429 estimate D2E/DX2 ! ! D150 D(31,26,27,58) -176.7488 estimate D2E/DX2 ! ! D151 D(57,26,27,28) -179.3807 estimate D2E/DX2 ! ! D152 D(57,26,27,58) 1.7276 estimate D2E/DX2 ! ! D153 D(27,26,31,30) -4.8938 estimate D2E/DX2 ! ! D154 D(27,26,31,37) 172.3985 estimate D2E/DX2 ! ! D155 D(57,26,31,30) 176.6285 estimate D2E/DX2 ! ! D156 D(57,26,31,37) -6.0793 estimate D2E/DX2 ! ! D157 D(26,27,28,29) 2.8591 estimate D2E/DX2 ! ! D158 D(26,27,28,39) -176.4548 estimate D2E/DX2 ! ! D159 D(58,27,28,29) -178.2454 estimate D2E/DX2 ! ! D160 D(58,27,28,39) 2.4407 estimate D2E/DX2 ! ! D161 D(27,28,29,30) -5.0905 estimate D2E/DX2 ! ! D162 D(27,28,29,59) 175.2034 estimate D2E/DX2 ! ! D163 D(39,28,29,30) 174.2295 estimate D2E/DX2 ! ! D164 D(39,28,29,59) -5.4766 estimate D2E/DX2 ! ! D165 D(27,28,39,65) -149.5629 estimate D2E/DX2 ! ! D166 D(27,28,39,66) -29.5717 estimate D2E/DX2 ! ! D167 D(27,28,39,67) 90.3399 estimate D2E/DX2 ! ! D168 D(29,28,39,65) 31.1371 estimate D2E/DX2 ! ! D169 D(29,28,39,66) 151.1282 estimate D2E/DX2 ! ! D170 D(29,28,39,67) -88.9601 estimate D2E/DX2 ! ! D171 D(28,29,30,31) 2.5506 estimate D2E/DX2 ! ! D172 D(28,29,30,32) -176.759 estimate D2E/DX2 ! ! D173 D(59,29,30,31) -177.743 estimate D2E/DX2 ! ! D174 D(59,29,30,32) 2.9474 estimate D2E/DX2 ! ! D175 D(29,30,31,26) 2.5872 estimate D2E/DX2 ! ! D176 D(29,30,31,37) -174.8504 estimate D2E/DX2 ! ! D177 D(32,30,31,26) -178.0475 estimate D2E/DX2 ! ! D178 D(32,30,31,37) 4.515 estimate D2E/DX2 ! ! D179 D(29,30,32,33) 172.1969 estimate D2E/DX2 ! ! D180 D(29,30,32,34) -8.0352 estimate D2E/DX2 ! ! D181 D(31,30,32,33) -7.1534 estimate D2E/DX2 ! ! D182 D(31,30,32,34) 172.6145 estimate D2E/DX2 ! ! D183 D(26,31,37,4) -62.6562 estimate D2E/DX2 ! ! D184 D(26,31,37,12) 17.7278 estimate D2E/DX2 ! ! D185 D(26,31,37,15) 118.586 estimate D2E/DX2 ! ! D186 D(26,31,37,24) -61.4147 estimate D2E/DX2 ! ! D187 D(26,31,37,33) -178.1707 estimate D2E/DX2 ! ! D188 D(30,31,37,4) 114.7526 estimate D2E/DX2 ! ! D189 D(30,31,37,12) -164.8635 estimate D2E/DX2 ! ! D190 D(30,31,37,15) -64.0052 estimate D2E/DX2 ! ! D191 D(30,31,37,24) 115.994 estimate D2E/DX2 ! ! D192 D(30,31,37,33) -0.762 estimate D2E/DX2 ! ! D193 D(30,32,33,25) -175.6185 estimate D2E/DX2 ! ! D194 D(30,32,33,37) 6.4004 estimate D2E/DX2 ! ! D195 D(34,32,33,25) 4.6039 estimate D2E/DX2 ! ! D196 D(34,32,33,37) -173.3772 estimate D2E/DX2 ! ! D197 D(30,32,34,35) -179.4837 estimate D2E/DX2 ! ! D198 D(30,32,34,60) 0.3678 estimate D2E/DX2 ! ! D199 D(33,32,34,35) 0.261 estimate D2E/DX2 ! ! D200 D(33,32,34,60) -179.8875 estimate D2E/DX2 ! ! D201 D(25,33,37,4) 14.6266 estimate D2E/DX2 ! ! D202 D(25,33,37,12) -75.0042 estimate D2E/DX2 ! ! D203 D(25,33,37,15) -63.0239 estimate D2E/DX2 ! ! D204 D(25,33,37,24) 116.9772 estimate D2E/DX2 ! ! D205 D(25,33,37,31) 178.6292 estimate D2E/DX2 ! ! D206 D(32,33,37,4) -167.4241 estimate D2E/DX2 ! ! D207 D(32,33,37,12) 102.9452 estimate D2E/DX2 ! ! D208 D(32,33,37,15) 114.9255 estimate D2E/DX2 ! ! D209 D(32,33,37,24) -65.0735 estimate D2E/DX2 ! ! D210 D(32,33,37,31) -3.4215 estimate D2E/DX2 ! ! D211 D(32,34,35,36) -3.1186 estimate D2E/DX2 ! ! D212 D(32,34,35,38) 176.6158 estimate D2E/DX2 ! ! D213 D(60,34,35,36) 177.0281 estimate D2E/DX2 ! ! D214 D(60,34,35,38) -3.2376 estimate D2E/DX2 ! ! D215 D(34,35,36,25) 1.5813 estimate D2E/DX2 ! ! D216 D(34,35,36,61) -178.4485 estimate D2E/DX2 ! ! D217 D(38,35,36,25) -178.153 estimate D2E/DX2 ! ! D218 D(38,35,36,61) 1.8171 estimate D2E/DX2 ! ! D219 D(34,35,38,62) 150.7264 estimate D2E/DX2 ! ! D220 D(34,35,38,63) -89.2443 estimate D2E/DX2 ! ! D221 D(34,35,38,64) 31.0937 estimate D2E/DX2 ! ! D222 D(36,35,38,62) -29.5434 estimate D2E/DX2 ! ! D223 D(36,35,38,63) 90.4859 estimate D2E/DX2 ! ! D224 D(36,35,38,64) -149.1761 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 402 maximum allowed number of steps= 402. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C32H28IrN6(2) Framework group C1[X(C32H28IrN6)] Deg. of freedom 195 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 4.522865 0.137369 2.094362 2 6 0 3.626035 -0.710922 2.656848 3 6 0 2.202272 -0.765278 2.081625 4 7 0 1.893126 -0.011636 1.062993 5 6 0 2.823830 0.942105 0.495955 6 6 0 4.094356 1.036105 0.928461 7 6 0 2.416711 -0.952528 -1.740143 8 6 0 3.174416 -1.885341 -2.362904 9 6 0 2.850906 -3.379890 -2.171936 10 6 0 1.831717 -3.731211 -1.356182 11 6 0 1.062169 -2.612382 -0.621789 12 7 0 1.322103 -1.362888 -0.845479 13 6 0 2.181854 1.803299 -0.597636 14 6 0 -0.029580 -2.847257 0.443069 15 7 0 0.948407 1.518074 -0.857815 16 6 0 0.147629 2.325712 -1.791145 17 6 0 0.704436 3.382579 -2.432880 18 6 0 2.201531 3.695346 -2.199429 19 6 0 2.907045 2.940915 -1.338435 20 6 0 -0.496243 -4.056758 0.812640 21 6 0 -1.571351 -4.115141 1.906727 22 6 0 -1.995870 -2.948441 2.455598 23 6 0 -1.406492 -1.603020 1.961675 24 7 0 -0.536788 -1.608948 1.022394 25 6 0 -0.133855 2.589591 1.229636 26 6 0 -1.907425 -1.859233 -1.157325 27 6 0 -3.199647 -2.212009 -1.431128 28 6 0 -4.339455 -1.228622 -1.149322 29 6 0 -4.026263 0.000447 -0.684913 30 6 0 -2.558436 0.316086 -0.348737 31 7 0 -1.619804 -0.549936 -0.547070 32 6 0 -2.094715 1.645798 0.250155 33 7 0 -0.718622 1.603859 0.625617 34 6 0 -2.857215 2.749992 0.417204 35 6 0 -2.198703 3.985617 1.025866 36 6 0 -0.906828 3.909155 1.430541 37 77 0 0.203491 -0.050376 0.085257 38 6 0 -2.981669 5.289896 1.171019 39 6 0 -5.806949 -1.625208 -1.370644 40 1 0 5.521394 0.182622 2.455627 41 1 0 3.900336 -1.335970 3.483472 42 1 0 1.471281 -1.420396 2.499873 43 1 0 4.784222 1.701521 0.471440 44 1 0 2.621295 0.087045 -1.890437 45 1 0 3.981356 -1.588728 -2.997026 46 1 0 3.413364 -4.130923 -2.689932 47 1 0 1.567147 -4.763239 -1.232872 48 1 0 -0.870806 2.084321 -1.966762 49 1 0 0.119655 3.994147 -3.090482 50 1 0 2.662372 4.503654 -2.710775 51 1 0 3.955350 3.132042 -1.166558 52 1 0 -0.120216 -4.945551 0.363914 53 1 0 -1.982562 -5.050428 2.224095 54 1 0 -2.724417 -2.960304 3.234408 55 1 0 -1.707303 -0.681428 2.384622 56 1 0 0.861687 2.492599 1.554173 57 1 0 -1.114776 -2.536741 -1.361488 58 1 0 -3.419204 -3.180277 -1.825474 59 1 0 -4.783732 0.738876 -0.548714 60 1 0 -3.887765 2.768484 0.133498 61 1 0 -0.426904 4.747855 1.881925 62 1 0 -2.600768 5.826130 2.010966 63 1 0 -2.880958 5.894820 0.290682 64 1 0 -4.009182 5.051699 1.325349 65 1 0 -6.374538 -0.758835 -1.640434 66 1 0 -5.873762 -2.350474 -2.157298 67 1 0 -6.192762 -2.043851 -0.466108 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1194713 0.1147741 0.0783791 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 7 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 7 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 7 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 7 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 77 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 1 No pseudopotential on this center. 65 1 No pseudopotential on this center. 66 1 No pseudopotential on this center. 67 1 No pseudopotential on this center. ====================================================================================================== There are 874 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 874 basis functions, 1483 primitive gaussians, 914 cartesian basis functions 170 alpha electrons 169 beta electrons nuclear repulsion energy 7398.4890750305 Hartrees. Warning! Ir atom 37 has 77 valence electrons but only 22 basis functions. This is less than a minimal basis set! NAtoms= 67 NActive= 67 NUniq= 67 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48205 NPrTT= 205899 LenC2= 37296 LenP2D= 93378. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 874 RedAO= T NBF= 874 NBsUse= 874 1.00D-06 NBFU= 874 Defaulting to unpruned grid for atomic number 77. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.90D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 77. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 1 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 my problems: - "No pseudopotential on this center"..HOW CAN I RESOLVE? - "Warning! Ir atom 37 has 77 valence electrons but only 22 basis functions.This is less than a minimal basis set!"....WHAT SHOULD I DO? i use b3lyp functional, 6-31g** basis set for H C and N and LANL2DZ basis set for Ir...from https://bse.pnl.gov/bse/portal and i specify Ir radii with pop=(readradii).... Is there any error in input? Thanks for the help Best regards Enrico From owner-chemistry@ccl.net Sun Jan 1 15:25:00 2012 From: "quartarolo.:.unical.it" To: CCL Subject: CCL: Opt Ir Message-Id: <-46105-120101152051-15934-B33sNrGTfufTiJ0DO+K2SQ,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: Sun, 01 Jan 2012 21:20:41 +0100 MIME-Version: 1.0 Sent to CCL by: quartarolo()unical.it Hi Enrico, the basis set you specified for H, C, N is actually the 6-311G** (not the 6-31G**) Try this more simplified input, it should run correctly: %chk=C:\Users\Enrico D\Desktop\untitled.chk # opt b3lyp/gen geom=connectivity pop=readradii pseudo=read Title Card Required 0 2 C 4.52524339 -0.09789019 2.09918254 C 3.58526629 -0.89810430 2.66166782 C 2.16060863 -0.87790671 2.08644558 N 1.89131084 -0.10912498 1.06781310 C 2.87063215 0.79462362 0.50077553 C 4.14433529 0.82203192 0.93328089 C 2.36495899 -1.07611783 -1.73532275 C 3.07282971 -2.04729069 -2.35808347 C 2.67158031 -3.52286997 -2.16711577 C 1.63540872 -3.82039466 -1.35136189 C 0.92544191 -2.66284087 -0.61696888 N 1.25038260 -1.42865530 -0.84065937 C 2.27458504 1.68822117 -0.59281571 C -0.17709921 -2.84028339 0.44788877 N 1.02790642 1.46791074 -0.85299512 C 0.27047404 2.31633228 -1.78632456 C 0.88180505 3.34262513 -2.42805988 C 2.39321155 3.57664864 -2.19460938 C 3.05829404 2.78634339 -1.33361539 C -0.70639411 -4.02371643 0.81746027 C -1.78308419 -4.02577927 1.91154722 C -2.14598961 -2.83846944 2.46041817 C -1.48703818 -1.52572133 1.96649518 N -0.61883464 -1.57713716 1.02721368 C 0.00317921 2.59457560 1.23445649 C -2.00068776 -1.75537921 -1.15250447 C -3.30959452 -2.04007365 -1.42630746 C -4.39639936 -0.99840846 -1.14450162 C -4.01934124 0.21259440 -0.68009321 C -2.53701277 0.45101721 -0.34391680 N -1.64496872 -0.46292074 -0.54224945 C -2.00436700 1.75465046 0.25497495 N -0.63235221 1.64078279 0.63043748 C -2.70806131 2.89722014 0.42202369 C -1.98581367 4.09670511 1.03068660 C -0.69970689 3.95276783 1.43536085 Ir 0.20196186 -0.05942432 0.09007759 C -2.69947791 5.44015676 1.17583915 C -5.88263065 -1.31768418 -1.36582379 H 5.52477236 -0.10493351 2.46044743 H 3.82649437 -1.53664648 3.48829239 H 1.39634830 -1.49388882 2.50469339 H 4.86806643 1.45044888 0.47625965 H 2.62364433 -0.04867091 -1.88561675 H 3.89418142 -1.79329586 -2.99220542 H 3.19397990 -4.30229742 -2.68511152 H 1.31721395 -4.83716921 -1.22805178 H -0.75919384 2.12854818 -1.96194227 H 0.32981645 3.98394670 -3.08566184 H 2.89570579 4.35974192 -2.70595458 H 4.11516211 2.92237061 -1.16173806 H -0.37737595 -4.93096285 0.36873421 H -2.24265851 -4.93827433 2.22891500 H -2.87415955 -2.81220394 3.23922825 H -1.73922652 -0.58965493 2.38944166 H 0.99228408 2.44563809 1.55899263 H -1.24456564 -2.47342388 -1.35666764 H -3.57950279 -2.99553077 -1.82065418 H -4.73714534 0.98963747 -0.54389424 H -3.73623277 2.96959671 0.13831815 H -0.17656624 4.76521447 1.88674474 H -2.29104719 5.95573156 2.01578638 H -2.56726005 6.03898443 0.29550235 H -3.73804492 5.25603739 1.33016926 H -6.40412091 -0.42280596 -1.63561403 H -5.98729174 -2.03846204 -2.15247805 H -6.28981462 -1.71557160 -0.46128773 H C N 0 6-311G** **** Ir 0 LANL2DZ **** Ir 0 LANL2DZ Ir 0.82 best regards Quartarolo Domenico ---------------------------------------------------------------- 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). 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