Ошибка 2070 при расчётах методом ZINDO в gaussian

[Dmitrruss]

Науч дал задание посчитать енергии переходов ряда красителей методом ZINDO.
При попытке оптимизировать энергию со следующими настройками # opt rzindo=(nstates=10) geom=connectivity выдаёт ошибку 2070 и пишет в гаус-файле "Only single points are allowed with ZINDO."
Как решить эту задачу и в чём ошибка?

гаус-файл:

Код: Выделить всё

%chk=F:\file_geometry.chk
# opt rzindo=(nstates=10) geom=connectivity

Title Card Required

0 1
 C                 -1.59241700   -0.21418400    0.00003000
 C                 -2.59136600    0.76205700   -0.00001600
 C                 -3.96470300    0.38270400   -0.00003000
 C                 -4.28994300   -0.96212500    0.00001100
 C                 -1.94520800   -1.62117900    0.00007700
 H                 -4.74985300    2.35511300   -0.00011900
 C                 -5.00317300    1.31566100   -0.00008200
 C                 -5.59287200   -1.39200600    0.00000300
 C                 -6.30517800    0.91497600   -0.00009300
 H                 -5.76481400   -2.44300200    0.00004800
 H                 -7.07611900    1.65210800   -0.00014900
 O                 -2.33197700    2.03137800   -0.00005400
 C                 -0.24046900    0.22492100    0.00001200
 O                  0.00023900    1.50778200   -0.00003800
 C                  0.88241500   -0.63945500    0.00002600
 H                  0.70212700   -1.68775800    0.00005700
 C                  7.02102900   -0.39741900   -0.00001100
 C                  7.23537300    1.03570500   -0.00007000
 H                  6.37679800    1.66798600   -0.00007500
 C                  8.46400500    1.56960300   -0.00012200
 H                  8.58572800    2.63406800   -0.00016200
 C                  9.42944200   -0.59291000   -0.00006400
 H                 10.24276500   -1.28638500   -0.00004900
 F                 -0.79603100    3.40534500   -1.14756400
 F                 -0.79611500    3.40505700    1.14791500
 B                 -0.95883000    2.66508700    0.00007400
 O                 -1.21150200   -2.57480700    0.00012600
 O                 -3.30505700   -1.90013100    0.00006600
 C                 -6.64103300   -0.46446500   -0.00004700
 C                 -9.02730200    0.10921400    0.00000200
 H                 -9.96874700   -0.41737000    0.00017700
 H                 -8.99155500    0.74008700    0.88113400
 H                 -8.99179300    0.73995200   -0.88124100
 C                 -8.26291500   -2.29823800   -0.00015000
 H                 -7.86662800   -2.79140800   -0.88092000
 H                 -7.86681900   -2.79149500    0.88065800
 H                 -9.33538900   -2.41396600   -0.00027600
 N                 -7.93840000   -0.87037300   -0.00005400
 C                  3.33057100   -0.88585300    0.00001800
 H                  3.25252700   -1.95685900    0.00004400
 C                  4.54675500   -0.29431000   -0.00000100
 H                  4.55964300    0.78008600   -0.00002600
 C                  5.78525200   -0.98759600    0.00001300
 H                  5.71782400   -2.05366500    0.00003600
 C                  2.13348800   -0.12224400    0.00000600
 H                  2.22828400    0.94786100   -0.00002200
 C                  8.07349200   -2.62928800    0.00007000
 H                  7.54613500   -2.96568000    0.88240800
 H                  7.54577600   -2.96573800   -0.88203500
 H                  9.06634100   -3.05138300   -0.00011300
 C                  9.62280900    0.72952000   -0.00011500
 H                 10.60867400    1.13992400   -0.00014800
 N                  8.17849000   -1.16160200    0.00000200

 1 2 1.5 5 1.0 13 1.5
 2 3 1.5 12 1.5
 3 4 2.0 7 1.5
 4 8 2.0 28 1.0
 5 27 2.0 28 1.0
 6 7 1.0
 7 9 2.0
 8 10 1.0 29 1.5
 9 11 1.0 29 1.5
 10
 11
 12 26 1.0
 13 14 1.5 15 1.5
 14 26 1.0
 15 16 1.0 45 2.0
 16
 17 18 1.0 43 2.0 53 1.0
 18 19 1.0 20 2.0
 19
 20 21 1.0 51 1.5
 21
 22 23 1.0 51 2.0 53 1.5
 23
 24 26 1.0
 25 26 1.0
 26
 27
 28
 29 38 1.5
 30 31 1.0 32 1.0 33 1.0 38 1.0
 31
 32
 33
 34 35 1.0 36 1.0 37 1.0 38 1.0
 35
 36
 37
 38
 39 40 1.0 41 2.0 45 1.5
 40
 41 42 1.0 43 1.5
 42
 43 44 1.0
 44
 45 46 1.0
 46
 47 48 1.0 49 1.0 50 1.0 53 1.0
 48
 49
 50
 51 52 1.0
 52
 53

лог-файл:

Код: Выделить всё

 Default is to use a total of   4 processors:
                                4 via shared-memory
                                1 via Linda
 Entering Link 1 = f:\G09W\l1.exe PID=      7336.
  
 Copyright © 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 © 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
                17-Jun-2015 
 ******************************************
 %chk=F:\file_geometry.chk
 -------------------------------------------
 # opt rzindo=(nstates=10) geom=connectivity
 -------------------------------------------
 Only single points are allowed with ZINDO.
 Error termination via Lnk1e in f:\G09W\l1.exe at Wed Jun 17 13:25:13 2015.
 Job cpu time:  0 days  0 hours  0 minutes  0.0 seconds.
 File lengths (MBytes):  RWF=      1 Int=      0 D2E=      0 Chk=      1 Scr=      1

[Гесс]

Ну оно как бы сказало - нельзя делать оптимизаций геометрии с ZINDO.
Только точечные расчеты.

То есть либо уберите OPT, либо если упор ставится на мультиреференсность системы ищите метод в котором можно делать оптимизацию. Система великовата, да и CAS методы весьма сложны в освоении, поэтому я бы туда не лез. Если иного выхода нет - возможно стоит поискать полуэмпирический мультиреференс, о таком я слышал, OM2/MRCI, заимплеменчен Тилем в MNDO программу. Кстати если ктото видел саму программу - поделитесь плиз, интересно позырить.

[Dmitrruss]

Ну оно как бы сказало - нельзя делать оптимизаций геометрии с ZINDO.
Только точечные расчеты.

Как тогда проводить расчёт энергии?

[Гесс]

уберите слово opt - будет вам синглпоинт расчет - энергия (и насколько я помню ZINDO - какие то свойства) в этой геометрии.
Обеспечивать реалистичность этой геометрии вы должны в предыдущем расчете, другим методом.

[Гесс]

53 атома с учетом водорода - вполне реалистично оптимизировать в ДФТ с недорогим базисом даже на неслишком старом ноутбуке. Правда потом становится совсем уж непонятно использование ZINDO - если ресурсы позволяют то надо делать TD-DFT

Пример есть тут https://www.researchgate.net/post/How_c ... g_Gaussian
С другой стороны вопрос - а что вы хотите получить в результате?

[Dmitrruss]

53 атома с учетом водорода - вполне реалистично оптимизировать в ДФТ

Делал расчёт геометрии # ucam-b3lyp/6-31g(d,p) geom=connectivity но тогда всплывает ошибка "Missing ZINDO/S parameters for atomic number 5."

Код: Выделить всё

 Default is to use a total of   4 processors:
                                4 via shared-memory
                                1 via Linda
 Entering Link 1 = f:\G09W\l1.exe PID=      1056.
  
 Copyright © 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 © 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
                17-Jun-2015 
 ******************************************
 %chk=F:\file_geom.chk
 --------------------------------------
 # zindo=(nstates=10) geom=connectivity
 --------------------------------------
 1/38=1,57=2/1;
 2/12=2,17=6,18=5,40=1/2;
 3/5=2,16=1,25=1,41=400000/1,2,8,3;
 4/5=3,35=1/1;
 5/5=2,35=1,38=5/2;
 8/6=1,108=10/1;
 9/41=10,42=1,49=10/14;
 6/7=2,8=2,9=2,10=2/1;
 99/5=1,9=1/99;
 -------------------
 Title Card Required
 -------------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 C                    -0.69673  -0.19044  -0.00003 
 C                    -1.68143   0.81063  -0.00005 
 C                    -3.06985   0.4439   -0.00004 
 C                    -3.4033   -0.91024  -0.00001 
 C                    -1.08747  -1.59352  -0.00003 
 H                    -3.86005   2.43141  -0.00009 
 C                    -4.11588   1.37838  -0.00006 
 C                    -4.71812  -1.34276   0.00001 
 C                    -5.42805   0.97706  -0.00005 
 H                    -4.89685  -2.40812   0.00004 
 H                    -6.20715   1.72647  -0.00007 
 O                    -1.41234   2.07235  -0.00005 
 C                     0.67906   0.22114  -0.00001 
 O                     0.94926   1.49075  -0.00002 
 C                     1.78386  -0.67167  -0.00001 
 H                     1.57417  -1.73043  -0.00001 
 C                     5.51768  -0.50317   0.00001 
 C                     5.85795   0.89314   0.00002 
 H                     5.04925   1.61013   0.00002 
 C                     7.14385   1.3223    0.00003 
 H                     7.35677   2.38571   0.00004 
 C                     7.89581  -0.93101   0.00002 
 H                     8.64825  -1.70923   0.00002 
 F                     0.15841   3.35214  -1.14247 
 F                     0.15836   3.35205   1.14255 
 B                    -0.0193    2.62668   0. 
 O                    -0.36409  -2.5606    0.00009 
 O                    -2.44566  -1.87135   0.00001 
 C                    -5.7628   -0.40424  -0.00001 
 C                    -8.13943   0.16927  0. 
 H                    -9.09695  -0.34933   0.00005 
 H                    -8.10525   0.81182   0.88752 
 H                    -8.10531   0.81176  -0.88757 
 C                    -7.38878  -2.22175   0.00001 
 H                    -6.98965  -2.72766  -0.88711 
 H                    -6.98968  -2.72764   0.88717 
 H                    -8.47057  -2.34633  0. 
 N                    -7.07063  -0.80891   0. 
 C                     4.21878  -0.99499   0. 
 H                     4.05614  -2.06417  -0.00001 
 C                     3.06583  -0.18856  0. 
 H                     3.16761   0.89212   0. 
 C                     6.35718  -2.81209   0. 
 H                     5.79036  -3.10235   0.88793 
 H                     5.79037  -3.10234  -0.88793 
 H                     7.31097  -3.33629   0. 
 C                     8.21242   0.38412   0.00003 
 H                     9.24844   0.69433   0.00004 
 N                     6.6012   -1.37584   0.00001 
 
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.696733   -0.190443   -0.000025
      2          6           0       -1.681430    0.810627   -0.000045
      3          6           0       -3.069848    0.443898   -0.000044
      4          6           0       -3.403303   -0.910235   -0.000008
      5          6           0       -1.087466   -1.593521   -0.000029
      6          1           0       -3.860047    2.431410   -0.000089
      7          6           0       -4.115880    1.378375   -0.000064
      8          6           0       -4.718121   -1.342757    0.000008
      9          6           0       -5.428054    0.977061   -0.000051
     10          1           0       -4.896847   -2.408120    0.000040
     11          1           0       -6.207152    1.726469   -0.000070
     12          8           0       -1.412339    2.072351   -0.000053
     13          6           0        0.679057    0.221136   -0.000014
     14          8           0        0.949256    1.490753   -0.000024
     15          6           0        1.783862   -0.671667   -0.000011
     16          1           0        1.574173   -1.730428   -0.000014
     17          6           0        5.517683   -0.503173    0.000010
     18          6           0        5.857946    0.893143    0.000020
     19          1           0        5.049246    1.610125    0.000020
     20          6           0        7.143848    1.322300    0.000030
     21          1           0        7.356767    2.385713    0.000037
     22          6           0        7.895811   -0.931011    0.000022
     23          1           0        8.648253   -1.709234    0.000022
     24          9           0        0.158412    3.352144   -1.142469
     25          9           0        0.158359    3.352045    1.142549
     26          5           0       -0.019303    2.626681    0.000004
     27          8           0       -0.364091   -2.560600    0.000088
     28          8           0       -2.445664   -1.871347    0.000012
     29          6           0       -5.762797   -0.404239   -0.000014
     30          6           0       -8.139429    0.169271   -0.000001
     31          1           0       -9.096954   -0.349329    0.000046
     32          1           0       -8.105253    0.811819    0.887520
     33          1           0       -8.105308    0.811762   -0.887567
     34          6           0       -7.388782   -2.221747    0.000014
     35          1           0       -6.989652   -2.727658   -0.887112
     36          1           0       -6.989681   -2.727638    0.887166
     37          1           0       -8.470567   -2.346334   -0.000003
     38          7           0       -7.070629   -0.808914    0.000000
     39          6           0        4.218780   -0.994991    0.000000
     40          1           0        4.056136   -2.064170   -0.000006
     41          6           0        3.065833   -0.188555   -0.000003
     42          1           0        3.167609    0.892117    0.000002
     43          6           0        6.357176   -2.812090    0.000002
     44          1           0        5.790358   -3.102345    0.887928
     45          1           0        5.790367   -3.102335   -0.887934
     46          1           0        7.310965   -3.336290    0.000003
     47          6           0        8.212415    0.384122    0.000031
     48          1           0        9.248435    0.694332    0.000039
     49          7           0        6.601203   -1.375838    0.000011
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.404197   0.000000
     3  C    2.456433   1.436034   0.000000
     4  C    2.800647   2.434381   1.394585   0.000000
     5  C    1.456468   2.476433   2.842695   2.414535   0.000000
     6  H    4.108609   2.715384   2.138836   3.372715   4.887461
     7  C    3.761882   2.499777   1.402651   2.396978   4.243048
     8  C    4.183227   3.722708   2.430831   1.384132   3.639305
     9  C    4.873240   3.750319   2.417726   2.767942   5.044660
    10  H    4.749637   4.549642   3.387024   2.115262   3.895504
    11  H    5.834318   4.617459   3.389346   3.848867   6.101927
    12  O    2.373253   1.290100   2.323617   3.586050   3.680239
    13  C    1.436035   2.432981   3.755517   4.236232   2.532505
    14  O    2.352807   2.717182   4.153204   4.970866   3.696077
    15  C    2.526842   3.769011   4.980260   5.192648   3.015682
    16  H    2.743824   4.129880   5.127828   5.044599   2.665158
    17  C    6.222280   7.318012   8.639597   8.930268   6.694539
    18  C    6.643642   7.539828   8.939090   9.435195   7.377143
    19  H    6.021488   6.777994   8.202425   8.820306   6.922614
    20  C    7.985180   8.840098  10.251399  10.780844   8.732499
    21  H    8.455498   9.174416  10.605892  11.253550   9.334847
    22  C    8.624399   9.734313  11.051518  11.299133   9.007674
    23  H    9.467602  10.632594  11.914272  12.078013   9.736407
    24  F    3.819211   3.339081   4.492738   5.670882   5.226565
    25  F    3.819146   3.339034   4.492678   5.670794   5.226489
    26  B    2.897430   2.461853   3.751049   4.895021   4.353283
    27  O    2.393386   3.619469   4.043282   3.458398   1.207689
    28  O    2.425737   2.788734   2.397908   1.356764   1.386322
    29  C    5.070573   4.258340   2.823351   2.413140   4.824221
    30  C    7.451384   6.489768   5.077014   4.857594   7.268949
    31  H    8.401723   7.505697   6.079080   5.721213   8.105548
    32  H    7.528508   6.484850   5.126250   5.085421   7.471462
    33  H    7.528554   6.484898   5.126293   5.085458   7.471494
    34  C    6.993548   6.462906   5.075318   4.195725   6.332555
    35  H    6.842895   6.440774   5.119621   4.117266   6.075276
    36  H    6.842928   6.440807   5.119656   4.117297   6.075317
    37  H    8.067240   7.487241   6.078911   5.266834   7.421382
    38  N    6.403831   5.627289   4.192349   3.668725   6.034389
    39  C    4.980920   6.170311   7.429300   7.622554   5.339896
    40  H    5.108876   6.417486   7.554472   7.548165   5.165090
    41  C    3.762566   4.851275   6.168191   6.509266   4.384498
    42  H    4.013113   4.849724   6.253541   6.813616   4.927886
    43  C    7.525335   8.817214   9.973477   9.944044   7.543713
    44  H    7.165890   8.481006   9.584758   9.493007   7.097146
    45  H    7.165889   8.481000   9.584755   9.493012   7.097146
    46  H    8.603463   9.902529  11.047674  10.985503   8.577347
    47  C    8.927656   9.903034  11.282421  11.687612   9.507831
    48  H    9.984448  10.930484  12.320828  12.753082  10.586081
    49  N    7.393580   8.566367   9.840766  10.015335   7.691750
                    6          7          8          9         10
     6  H    0.000000
     7  C    1.083667   0.000000
     8  C    3.870482   2.786979   0.000000
     9  C    2.138639   1.372171   2.426017   0.000000
    10  H    4.949344   3.866194   1.080251   3.426606   0.000000
    11  H    2.450682   2.120044   3.411358   1.081021   4.337249
    12  O    2.473903   2.791189   4.753016   4.162406   5.675951
    13  C    5.048641   4.932608   5.619190   6.153717   6.164713
    14  O    4.900432   5.066382   6.336240   6.397965   7.026957
    15  C    6.440714   6.245769   6.536524   7.397975   6.902691
    16  H    6.844826   6.483931   6.304225   7.507442   6.506410
    17  C    9.826169   9.815588  10.270179  11.045372  10.587316
    18  C    9.838986   9.985622  10.809831  11.286312  11.250063
    19  H    8.947067   9.168056  10.203968  10.496408  10.727118
    20  C   11.059649  11.259868  12.157666  12.576641  12.605331
    21  H   11.216907  11.516786  12.637421  12.862191  13.157959
    22  C   12.227268  12.231680  12.620650  13.459796  12.877653
    23  H   13.175830  13.132266  13.371397  14.330338  13.563118
    24  F    4.277943   4.844629   6.864978   6.176952   7.748652
    25  F    4.277941   4.844590   6.864883   6.176900   7.748544
    26  B    3.845705   4.282547   6.151043   5.654718   7.009968
    27  O    6.094413   5.439802   4.521141   6.177278   4.535320
    28  O    4.529260   3.653808   2.333124   4.124085   2.509267
    29  C    3.414874   2.426942   1.404338   1.421282   2.182982
    30  C    4.840494   4.201295   3.740532   2.829148   4.142135
    31  H    5.929393   5.272197   4.490109   3.901299   4.677555
    32  H    4.629546   4.126001   4.111270   2.825329   4.631360
    33  H    4.629592   4.126045   4.111299   2.825367   4.631383
    34  C    5.839849   4.865467   2.811593   3.751910   2.498895
    35  H    6.098952   5.089688   2.804423   4.117087   2.295425
    36  H    6.098984   5.089720   2.804448   4.117114   2.295439
    37  H    6.639558   5.730336   3.884330   4.505756   3.574254
    38  N    4.561528   3.676245   2.412319   2.426471   2.698664
    39  C    8.775401   8.665992   8.943665   9.846339   9.224510
    40  H    9.103636   8.867523   8.803864   9.959867   8.959587
    41  C    7.404865   7.350665   7.869061   8.573493   8.266241
    42  H    7.194260   7.299703   8.196304   8.596083   8.713611
    43  C   11.484160  11.280288  11.172338  12.379391  11.261271
    44  H   11.159809  10.908663  10.691711  11.970081  10.746471
    45  H   11.159798  10.908657  10.691720  11.970078  10.746487
    46  H   12.572107  12.361264  12.193157  13.449446  12.243046
    47  C   12.244824  12.368322  13.045339  13.653350  13.403334
    48  H   13.223076  13.381810  14.114334  14.679212  14.481513
    49  N   11.132515  11.065331  11.319372  12.257208  11.544296
                   11         12         13         14         15
    11  H    0.000000
    12  O    4.807272   0.000000
    13  C    7.048823   2.793015   0.000000
    14  O    7.160289   2.432157   1.298050   0.000000
    15  C    8.343103   4.212521   1.420455   2.317893   0.000000
    16  H    8.514644   4.835326   2.147053   3.281239   1.079326
    17  C   11.934951   7.393141   4.892538   4.984603   3.737621
    18  C   12.093842   7.365295   5.222306   4.944934   4.364263
    19  H   11.256999   6.478096   4.585613   4.101727   3.983630
    20  C   13.357116   8.589000   6.557902   6.196882   5.718860
    21  H   13.579930   8.774703   7.019772   6.469710   6.356480
    22  C   14.351159   9.780687   7.308145   7.356600   6.117449
    23  H   15.247528  10.747832   8.199659   8.337534   6.942363
    24  F    6.668456   2.325993   3.373349   2.322798   4.487578
    25  F    6.668419   2.325994   3.373302   2.322800   4.487534
    26  B    6.252988   1.499277   2.504866   1.492796   3.759056
    27  O    7.247091   4.750059   2.970894   4.258913   2.860379
    28  O    5.205101   4.076827   3.760634   4.777991   4.396376
    29  C    2.176550   5.005995   6.472139   6.974428   7.551396
    30  C    2.481645   6.991098   8.818639   9.184253   9.958859
    31  H    3.558074   8.057161   9.792641  10.213336  10.885589
    32  H    2.286304   6.868175   8.848770   9.123202  10.039076
    33  H    2.286337   6.868231   8.848822   9.123261  10.039123
    34  C    4.121245   7.359154   8.429573   9.127187   9.302696
    35  H    4.608514   7.411706   8.263863   9.033724   9.054755
    36  H    4.608536   7.411734   8.263891   9.033751   9.054786
    37  H    4.659482   8.327266   9.503027  10.171347  10.390275
    38  N    2.678387   6.349640   7.817841   8.343082   8.855555
    39  C   10.775268   6.412339   3.742807   4.107154   2.456291
    40  H   10.940933   6.856750   4.077657   4.721248   2.665013
    41  C    9.468662   5.016545   2.421683   2.701846   1.369981
    42  H    9.411816   4.729575   2.577422   2.297706   2.088103
    43  C   13.358924   9.177316   6.437507   6.910865   5.049417
    44  H   12.963265   8.913183   6.161117   6.732108   4.769554
    45  H   12.963260   8.913175   6.161116   6.732102   4.769553
    46  H   14.435062  10.263987   7.525788   7.985718   6.135885
    47  C   14.481913   9.771694   7.535121   7.346980   6.514675
    48  H   15.490012  10.749467   8.582433   8.337305   7.588531
    49  N   13.178705   8.723925   6.133689   6.337338   4.868535
                   16         17         18         19         20
    16  H    0.000000
    17  C    4.130064   0.000000
    18  C    5.023329   1.437177   0.000000
    19  H    4.820314   2.164593   1.080768   0.000000
    20  C    6.351411   2.444742   1.355625   2.114285   0.000000
    21  H    7.097958   3.424601   2.115237   2.434377   1.084519
    22  C    6.371984   2.416307   2.735038   3.815797   2.375470
    23  H    7.074112   3.354855   3.815518   4.896018   3.384292
    24  F    5.398344   6.700038   6.311629   5.316029   7.363551
    25  F    5.398288   6.700034   6.311645   5.316054   7.363577
    26  B    4.639350   6.360362   6.127578   5.169485   7.280944
    27  O    2.108567   6.231234   7.116325   6.833679   8.452577
    28  O    4.022306   8.080024   8.751705   8.264038  10.107330
    29  C    7.455864  11.280914  11.692941  10.998088  13.021614
    30  C    9.897622  13.673657  14.016080  13.267148  15.326710
    31  H   10.760129  14.615447  15.006424  14.281262  16.326604
    32  H   10.046991  13.715001  13.991612  13.208550  15.283433
    33  H   10.047031  13.715055  13.991672  13.208614  15.283496
    34  C    8.976411  13.020382  13.608025  13.014906  14.958529
    35  H    8.667209  12.734549  13.377518  12.827253  14.729053
    36  H    8.667244  12.734577  13.377541  12.827275  14.729075
    37  H   10.063605  14.109159  14.690150  14.086835  16.039602
    38  N    8.693779  12.592024  13.040132  12.358929  14.373358
    39  C    2.744962   1.388897   2.500383   2.734283   3.731737
    40  H    2.504301   2.138418   3.462978   3.806141   4.582810
    41  C    2.145326   2.471953   2.994322   2.677532   4.348895
    42  H    3.068677   2.733072   2.690337   2.013975   3.999442
    43  C    4.903785   2.456796   3.738714   4.611580   4.208567
    44  H    4.521815   2.760153   4.093516   4.852319   4.711452
    45  H    4.521816   2.760153   4.093516   4.852319   4.711453
    46  H    5.957313   3.352971   4.472065   5.438970   4.661587
    47  C    6.966892   2.837054   2.408864   3.392451   1.421975
    48  H    8.048215   3.918230   3.396313   4.297891   2.196276
    49  N    5.039520   1.391244   2.387615   3.365196   2.752165
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.360242   0.000000
    23  H    4.293778   1.082497   0.000000
    24  F    7.352253   8.917289   9.949886   0.000000
    25  F    7.352293   8.917292   9.949885   2.285018   0.000000
    26  B    7.380005   8.677915   9.691578   1.364963   1.364964
    27  O    9.169387   8.419118   9.052468   6.044749   6.044629
    28  O   10.686918  10.384139  11.095101   5.947380   5.947281
    29  C   13.412934  13.668762  14.470016   7.104670   7.104591
    30  C   15.653904  16.072944  16.892455   8.960473   8.960399
    31  H   16.679490  17.002718  17.797239  10.033347  10.033260
    32  H   15.567236  16.120148  16.965357   8.880443   8.648992
    33  H   15.567303  16.120201  16.965407   8.649138   8.880462
    34  C   15.448621  15.338995  16.045222   9.451649   9.451554
    35  H   15.256256  15.019719  15.696123   9.387439   9.600853
    36  H   15.256275  15.019746  15.696151   9.600958   9.387345
    37  H   16.519587  16.427461  17.130671  10.403709  10.403620
    38  N   14.776853  14.966938  15.744644   8.418947   8.418864
    39  C    4.612605   3.677588   4.486689   6.057178   6.057158
    40  H    5.540363   4.003393   4.605814   6.770076   6.770043
    41  C    5.003896   4.886709   5.785834   4.721745   4.721724
    42  H    4.447457   5.067513   6.066670   4.051202   4.051203
    43  C    5.293046   2.430197   2.542700   8.816331   8.816309
    44  H    5.775878   3.152142   3.301015   8.803508   8.569912
    45  H    5.775878   3.152143   3.301016   8.569948   8.803488
    46  H    5.722186   2.475361   2.106098   9.858976   9.858956
    47  C    2.176810   1.352706   2.138246   8.659182   8.659199
    48  H    2.537553   2.114552   2.477367   9.539277   9.539300
    49  N    3.836684   1.368898   2.074022   8.072709   8.072702
                   26         27         28         29         30
    26  B    0.000000
    27  O    5.198727   0.000000
    28  O    5.110722   2.192719   0.000000
    29  C    6.494167   5.813426   3.627089   0.000000
    30  C    8.483826   8.240636   6.048395   2.444850   0.000000
    31  H    9.553030   9.008475   6.823210   3.334609   1.088944
    32  H    8.334506   8.490367   6.325978   2.784531   1.096234
    33  H    8.334578   8.490418   6.326013   2.784559   1.096236
    34  C    8.821365   7.032859   4.955522   2.438680   2.506080
    35  H    8.834121   6.686785   4.708300   2.773156   3.240548
    36  H    8.834136   6.686797   4.708330   2.773178   3.240535
    37  H    9.805852   8.109307   6.043597   3.332229   2.537306
    38  N    7.843756   6.931526   4.745426   1.369009   1.448854
    39  C    5.574752   4.842916   6.721816   9.999043  12.412930
    40  H    6.213959   4.448016   6.504659   9.958254  12.398390
    41  C    4.176556   4.170249   5.762672   8.831264  11.210974
    42  H    3.628377   4.939044   6.256642   9.024006  11.330120
    43  C    8.380914   6.725970   8.852965  12.356840  14.800002
    44  H    8.207454   6.241714   8.374712  11.897210  14.336347
    45  H    8.207455   6.241748   8.374723  11.897215  14.336354
    46  H    9.449331   7.714154   9.865996  13.398514  15.843094
    47  C    8.531720   9.067957  10.894117  13.997431  16.353255
    48  H    9.467045  10.148657  11.972245  15.051377  17.395790
    49  N    7.736359   7.065337   9.060427  12.402117  14.821390
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.766167   0.000000
    33  H    1.766168   1.775087   0.000000
    34  C    2.534522   3.240913   3.240893   0.000000
    35  H    3.299124   4.113609   3.711089   1.096469   0.000000
    36  H    3.299081   3.711099   4.113594   1.096470   1.774278
    37  H    2.092938   3.300770   3.300720   1.088936   1.767903
    38  N    2.077790   2.117762   2.117765   1.448212   2.115444
    39  C   13.331378  12.487355  12.487405  11.672207  11.376205
    40  H   13.264406  12.528304  12.528347  11.446003  11.101198
    41  C   12.163850  11.250849  11.250902  10.650486  10.408976
    42  H   12.327234  11.308030  11.308090  11.006068  10.819413
    43  C   15.649132  14.935938  14.935981  13.758629  13.376544
    44  H   15.165734  14.436367  14.545176  13.238337  12.908130
    45  H   15.165747  14.545140  14.436410  13.238348  12.785510
    46  H   16.677582  15.989192  15.989234  14.741939  14.341027
    47  C   17.324901  16.347381  16.347440  15.817329  15.542620
    48  H   18.375052  17.376764  17.376825  16.890841  16.618439
    49  N   15.731683  14.894743  14.894793  14.015536  13.686700
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.767904   0.000000
    38  N    2.115447   2.079300   0.000000
    39  C   11.376235  12.761099  11.290942   0.000000
    40  H   11.101231  12.529880  11.197346   1.081479   0.000000
    41  C   10.409004  11.736462  10.155427   1.406992   2.120998
    42  H   10.819437  12.080344  10.378585   2.160124   3.086926
    43  C   13.376576  14.835056  13.576401   2.806169   2.419539
    44  H   12.785531  14.308527  13.094015   2.774746   2.207659
    45  H   12.908176  14.308536  13.094022   2.774745   2.207659
    46  H   14.341060  15.812551  14.601982   3.878568   3.494596
    47  C   15.542644  16.904948  15.329539   4.225053   4.823773
    48  H   16.618462  17.978005  16.388154   5.305774   5.879566
    49  N   13.686728  15.102984  13.683581   2.412672   2.636507
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.085454   0.000000
    43  C    4.209023   4.888199   0.000000
    44  H    4.086763   4.860345   1.092677   0.000000
    45  H    4.086762   4.860343   1.092678   1.775862   0.000000
    46  H    5.284826   5.920036   1.088347   1.776341   1.776340
    47  C    5.178346   5.070318   3.695630   4.337070   4.337071
    48  H    6.245323   6.084042   4.544708   5.211660   5.211661
    49  N    3.729408   4.114995   1.456835   2.103971   2.103971
                   46         47         48         49
    46  H    0.000000
    47  C    3.828064   0.000000
    48  H    4.472103   1.081466   0.000000
    49  N    2.084978   2.386098   3.360572   0.000000
 Stoichiometry    C21H19BF2N2O4
 Framework group  C1[X(C21H19BF2N2O4)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.696733   -0.190443   -0.000025
      2          6           0       -1.681430    0.810627   -0.000045
      3          6           0       -3.069848    0.443898   -0.000044
      4          6           0       -3.403303   -0.910235   -0.000008
      5          6           0       -1.087466   -1.593521   -0.000029
      6          1           0       -3.860047    2.431410   -0.000089
      7          6           0       -4.115880    1.378375   -0.000064
      8          6           0       -4.718121   -1.342757    0.000008
      9          6           0       -5.428054    0.977061   -0.000051
     10          1           0       -4.896847   -2.408120    0.000040
     11          1           0       -6.207152    1.726469   -0.000070
     12          8           0       -1.412339    2.072351   -0.000053
     13          6           0        0.679057    0.221136   -0.000014
     14          8           0        0.949256    1.490753   -0.000024
     15          6           0        1.783862   -0.671667   -0.000011
     16          1           0        1.574173   -1.730428   -0.000014
     17          6           0        5.517683   -0.503173    0.000010
     18          6           0        5.857946    0.893143    0.000020
     19          1           0        5.049246    1.610125    0.000020
     20          6           0        7.143848    1.322300    0.000030
     21          1           0        7.356767    2.385713    0.000037
     22          6           0        7.895811   -0.931011    0.000022
     23          1           0        8.648253   -1.709234    0.000022
     24          9           0        0.158412    3.352144   -1.142469
     25          9           0        0.158359    3.352045    1.142549
     26          5           0       -0.019303    2.626681    0.000004
     27          8           0       -0.364091   -2.560600    0.000088
     28          8           0       -2.445664   -1.871347    0.000012
     29          6           0       -5.762797   -0.404239   -0.000014
     30          6           0       -8.139429    0.169271    0.000000
     31          1           0       -9.096954   -0.349329    0.000046
     32          1           0       -8.105253    0.811819    0.887520
     33          1           0       -8.105308    0.811762   -0.887567
     34          6           0       -7.388782   -2.221747    0.000014
     35          1           0       -6.989652   -2.727658   -0.887112
     36          1           0       -6.989681   -2.727638    0.887166
     37          1           0       -8.470567   -2.346334   -0.000003
     38          7           0       -7.070629   -0.808914    0.000000
     39          6           0        4.218780   -0.994991    0.000000
     40          1           0        4.056136   -2.064170   -0.000006
     41          6           0        3.065833   -0.188555   -0.000003
     42          1           0        3.167609    0.892117    0.000002
     43          6           0        6.357176   -2.812090    0.000002
     44          1           0        5.790358   -3.102345    0.887928
     45          1           0        5.790367   -3.102335   -0.887934
     46          1           0        7.310965   -3.336290    0.000003
     47          6           0        8.212415    0.384122    0.000031
     48          1           0        9.248435    0.694332    0.000039
     49          7           0        6.601203   -1.375838    0.000011
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3974607      0.0552482      0.0490173
 Standard basis: VSTO-6G (5D, 7F)
 There are   139 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   139 basis functions,   834 primitive gaussians,   139 cartesian basis functions
    77 alpha electrons       77 beta electrons
       nuclear repulsion energy      1386.8233090241 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 Generate ZINDO/S integrals.
 Missing ZINDO/S parameters for atomic number  5.
 Error termination via Lnk1e in f:\G09W\l302.exe at Wed Jun 17 14:04:34 2015.
 Job cpu time:  0 days  0 hours  0 minutes  1.0 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1

[Гесс]

А, а это смахивает на то что эти параметры в гауссиан не запилили . См также http://www.ccl.net/chemistry/resources/ ... index.html

[Enchanter]

53 атома с учетом водорода - вполне реалистично оптимизировать в ДФТ

Делал расчёт геометрии # ucam-b3lyp/6-31g(d,p) geom=connectivity но тогда всплывает ошибка "Missing ZINDO/S parameters for atomic number 5."

В Гауссиане нет параметров ZINDO/S для атома бора.
Возьмите Орку, там все есть. (только считайте на одном проце).

Для Вашей структуры - результат за 51 ceк:

----------------------------------------------------------------------------
ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS
-----------------------------------------------------------------------------
State Energy Wavelength fosc T2 TX TY TZ
(cm-1) (nm) (au**2) (au) (au) (au)
-----------------------------------------------------------------------------
1 18696.6 534.9 1.389259670 24.46230 4.94483 0.10466 -0.00002
2 26532.2 376.9 0.055117031 0.68389 0.82468 0.06157 0.00002
3 28038.7 356.6 0.087346669 1.02557 0.97810 -0.26246 0.00005
4 32208.9 310.5 0.008244106 0.08426 0.21353 -0.19664 -0.00000
5 32430.5 308.4 0.174943850 1.77591 -0.80746 -1.06015 0.00003
6 33294.2 300.4 0.001987387 0.01965 -0.14008 -0.00541 0.00000
7 34297.7 291.6 0.000990863 0.00951 -0.00001 0.00000 0.09752
8 35595.7 280.9 0.021633224 0.20008 0.44327 -0.05994 -0.00001
9 38069.7 262.7 0.000185386 0.00160 0.00068 -0.00015 -0.04003
10 38309.8 261.0 0.184799954 1.58806 -1.22214 0.30729 -0.00004
11 38984.6 256.5 0.060397308 0.51004 -0.06767 -0.71095 0.00002
12 39554.6 252.8 0.000053875 0.00045 0.00017 -0.00022 -0.02117
13 39612.8 252.4 0.152594230 1.26817 0.37778 -1.06087 0.00006
14 40100.8 249.4 0.050815932 0.41718 -0.00464 0.64588 -0.00003
15 41435.9 241.3 0.010123192 0.08043 -0.07828 0.27259 -0.00001
16 43684.8 228.9 0.021157978 0.15945 -0.23434 -0.32331 0.00000
17 44121.1 226.6 0.000027041 0.00020 -0.00003 0.00004 -0.01420
18 44348.9 225.5 0.000027663 0.00021 0.00005 0.00000 0.01433
19 44696.5 223.7 0.024801473 0.18268 0.37261 -0.20937 0.00001
20 45492.9 219.8 0.000014263 0.00010 0.00001 -0.00000 0.01016
21 45763.5 218.5 0.054708337 0.39356 0.31965 0.53980 -0.00001
22 45948.5 217.6 0.193239233 1.38452 -1.13855 -0.29702 -0.00000
23 46458.1 215.2 0.008907285 0.06312 0.03690 -0.24851 0.00001
24 46755.4 213.9 0.000040163 0.00028 0.00009 0.00000 0.01682
25 46996.2 212.8 0.056194834 0.39365 0.08050 0.62223 -0.00001
26 47331.5 211.3 0.171408632 1.19222 -0.98360 0.47408 -0.00003
27 47473.6 210.6 0.025213015 0.17484 -0.39389 0.14033 -0.00002
28 47528.9 210.4 0.000019560 0.00014 0.00030 -0.00016 0.01163
29 47807.1 209.2 0.000015554 0.00011 -0.00005 -0.00006 -0.01035
30 48389.8 206.7 0.053463607 0.36373 -0.54374 -0.26092 -0.00001

[Гесс]

C

! RHF ZINDO/S TightSCF DIIS NoRICO NoMOPrint
%cis NRoots 10
MaxDim 40
end
* xyz 0 1

чем то закончилось за 11 секунд.

[Гесс]

Возьмите Орку, там все есть. (только считайте на одном проце).

А почему?

[Enchanter]

Возьмите Орку, там все есть. (только считайте на одном проце).

А почему?

Потому-что умрет Для NDO-методов параллельность не сделана.

[Гесс]

Ну я за 11 секунд не успел посмотреть как оно считает, но вошло стандартным скриптом с указанием на параллельность и само по себе не упало. Возможно оно само поняло что ему нужен только один проц. Это приятная умность программы которую я прям не ожидал увидеть от Орки.

[Dmitrruss]

В Гауссиане нет параметров ZINDO/S для атома бора.
Возьмите Орку, там все есть. (только считайте на одном проце).

Орка выдаёт параметры осцилятора для переходов между МО?

[Enchanter]

В Гауссиане нет параметров ZINDO/S для атома бора.
Возьмите Орку, там все есть. (только считайте на одном проце).

Орка выдаёт параметры осцилятора для переходов между МО?

Вас интересует "Excitation energies and oscillator strengths" ? Тогда да, приведены выше для первый 30 переходов. С каких МО на какие - надо смотреть в аутпуте.