
 Primary working directories:    /u/s/seth/molpro
 Secondary working directories:  /u/s/seth/molpro

 blaslib=hpblas_pa20_64  
 mxmblk=120  mxmbln=120  ncache= 43200  mindgm= 33  mindgv= 32  mindgc= 33  mindgl= 33  mindgr= 33  noblas=0  nroll=4  minvec=7
 default implementation of scratch files=df  

 ***,single point energy of GFP anion w/ 6-31G / s1 / EOM-CCSD
                                                                            !using the optimized geometry from CAS(2/2) calculation
 gprint,orbitals,civector;                                                       !print the orbitals
 memory,50,m
 FILE,1,adftc22s2orbtest.int,new
 FILE,2,adftc22s2orbtest.wfn
 PUNCH,adftc22s2orbtest.pun,new
 geometry={nosymm,noorient;angstrom;
 N3I;
 H1N3I,   1,   RNH1;
 C4I,     1,   RCN2,   2,   ACNH1;
 H1C4I,   3,   RCH3,   1,   AHCN2,   2,   DHCNH1;
 N5I,     3,   RCN4,   1,   ANCN3,   2,   DNCNH2;
 C1I,     5,   RCN5,   3,   ACNC4,   1,   DCNCN3;
 C2I,     6,   RCC6,   5,   ACCN5,   3,   DCCNC4;
 O1C2I,   7,   RCO7,   1,   AOCN6,   3,   DOCNC5;
 C1B,     6,   RCC8,   7,   ACCC7,   8,   DCCCO6;
 H1C1B,   9,   RCH9,   6,   AHCC8,   7,   DHCCC7;
 C1P,     9,   RCC10,  6,   ACCC9,   5,   DCCCN8;
 C2P,     11,  RCC11,  9,   ACCC10,  6,   DCCCC9;
 H1C2P,   12,  RCH12,  11,  AHCC11,  9,   DHCCC10;
 C3P,     12,  RCC13,  11,  ACCC12,  9,   DCCCC11;
 H1C3P,   14,  RCH14,  12,  AHCC13,  11,  DHCCC12;
 C4P,     14,  RCC15,  12,  ACCC14,  11,  DCCCC13;
 C5P,     16,  RCC16,  14,  ACCC15,  12,  DCCCC14;
 H1C5P,   17,  RCH17,  16,  AHCC16,  14,  DHCCC15;
 C6P,     17,  RCC18,  16,  ACCC17,  14,  DCCCC16;
 H1C6P,   19,  RCH19,  11,  AHCC18,  12,  DHCCC17;
 O1C4P,   16,  RCO20,  17,  AOCC19,  19,  DOCCC18;
 }
 RNH1 =    1.005747399,
 RCN2 =    1.3945882092,
 ACNH1 =  128.0013571362,
 RCH3 =    1.0797225562,
 AHCN2 =  122.3460687393,
 DHCNH1 =     .3176017435,
 RCN4 =    1.3134755048,
 ANCN3 =  112.53691522,
 DNCNH2 = -179.7392991266,
 RCN5 =    1.4236637916,
 ACNC4 =  106.3851163995,
 DCNCN3 =     .0425985123,
 RCC6 =    1.4580637676,
 ACCN5 =  109.5997506423,
 DCCNC4 =    -.0046725228,
 RCO7 =    1.2635478249,
 AOCN6 =  124.377425139,
 DOCNC5 = -179.936707378,
 RCC8 =    1.3919476044
 ACCC7 =  123.0132405084,
 DCCCO6 =    -.0826599548,
 RCH9 =    1.0916391744,
 AHCC8 =  112.7288126832,
 DHCCC7 =     .0516503223,
 RCC10 =    1.4081218616,
 ACCC9 =  131.681001285,
 DCCCN8 =    -.006777037,
 RCC11 =    1.440218179,
 ACCC10 =  123.9863979838,
 DCCCC9 =    -.037849871,
 RCH12 =    1.0848026812,
 AHCC11 =  117.3600052667,
 DHCCC10 =     .0354370882,
 RCC13 =    1.3706965261,
 ACCC12 =  121.4414468782,
 DCCCC11 = -179.9748659666,
 RCH14 =    1.0868211545,
 AHCC13 =  121.0604969298,
 DHCCC12 =  179.9868388872,
 RCC15 =    1.4585766318,
 ACCC14 =  122.5576042229,
 DCCCC13 =     .0085101095,
 RCC16 =    1.4576830269,
 ACCC15 =  115.2202315751,
 DCCCC14 =    -.0130136984,
 RCH17 =    1.0865772129,
 AHCC16 =  116.6765489817,
 DHCCC15 = -179.9975417066,
 RCC18 =    1.3710085894,
 ACCC17 =  121.7561012207,
 DCCCC16 =     .0139088911,
 RCH19 =    1.0900476701,
 AHCC18 =  117.8142224997,
 DHCCC17 = -179.9911160458,
 RCO20 =    1.2805054795,
 AOCC19 =  122.3700215446,
 DOCCC18 = -179.985549464;
  
  
  
 basis=6-31G;
  
 matrop
 read,orbitals,orbitals
 Including file /usr1/seth/tests/molpro/adfthforbtest.orb
 save,orbitals,2101.2,orbitals
  
  
 multi
 start,2101.2
 occ,50
 closed,48
 wf,98,1,0
 state,1
 natorb,2141.2
  
  
 matrop
 load,orbitals,orb,2141.2
 write,orbitals,adftc22s2orbtest.orb,new
 ---
1


                                         ***  PROGRAM SYSTEM MOLPRO  ***
                                      Copyright, University of Birmingham, 1997

                                    Version 2002.4 linked 22, Aug AM 2002     


 **********************************************************************************************************************************
 LABEL *   SINGLE POINT ENERGY OF GFP ANION W/ 6-31G / S1 / EOM-CCSD                     
 HP-UX-B.11.11/mesa113(9000/785) 64 bit version                                          DATE:  20-Oct-02         TIME: 23:23:29  
 **********************************************************************************************************************************

 Installed patches: blas5 cc_ifc chgfracfix cilssym drv2el_llmp2 ecp_parse
                    fitmos fitmos6 ga_avqz ibm64_gmainv linux_gmalloc linux_ia64
                    linuxconf linuxconf2 linuxtune molproc_cray molproc_ibm myrinetports
                    opt_linear_triatomic p3_mkl parse_ibm rccsd rilmp2g_5 rs2grad
                    t1diag_uccsd2 test_cfit 
 **********************************************************************************************************************************


 Variable memory set to   50000000 words,  buffer space   230000 words


 Permanent file  1  adftc22s2orbtest.int             assigned.  Implementation=df  
 Permanent file  2  adftc22s2orbtest.wfn             assigned.  Implementation=df  


 PUNCHFILE ADFTC22S2ORBTEST.PUN OPENED
 SETTING RNH1           =         1.00574740
 SETTING RCN2           =         1.39458821
 SETTING ACNH1          =       128.00135714
 SETTING RCH3           =         1.07972256
 SETTING AHCN2          =       122.34606874
 SETTING DHCNH1         =         0.31760174
 SETTING RCN4           =         1.31347550
 SETTING ANCN3          =       112.53691522
 SETTING DNCNH2         =      -179.73929913
 SETTING RCN5           =         1.42366379
 SETTING ACNC4          =       106.38511640
 SETTING DCNCN3         =         0.04259851
 SETTING RCC6           =         1.45806377
 SETTING ACCN5          =       109.59975064
 SETTING DCCNC4         =        -0.00467252
 SETTING RCO7           =         1.26354782
 SETTING AOCN6          =       124.37742514
 SETTING DOCNC5         =      -179.93670738
 SETTING RCC8           =         1.39194760
 SETTING ACCC7          =       123.01324051
 SETTING DCCCO6         =        -0.08265995
 SETTING RCH9           =         1.09163917
 SETTING AHCC8          =       112.72881268
 SETTING DHCCC7         =         0.05165032
 SETTING RCC10          =         1.40812186
 SETTING ACCC9          =       131.68100129
 SETTING DCCCN8         =        -0.00677704
 SETTING RCC11          =         1.44021818
 SETTING ACCC10         =       123.98639798
 SETTING DCCCC9         =        -0.03784987
 SETTING RCH12          =         1.08480268
 SETTING AHCC11         =       117.36000527
 SETTING DHCCC10        =         0.03543709
 SETTING RCC13          =         1.37069653
 SETTING ACCC12         =       121.44144688
 SETTING DCCCC11        =      -179.97486597
 SETTING RCH14          =         1.08682115
 SETTING AHCC13         =       121.06049693
 SETTING DHCCC12        =       179.98683889
 SETTING RCC15          =         1.45857663
 SETTING ACCC14         =       122.55760422
 SETTING DCCCC13        =         0.00851011
 SETTING RCC16          =         1.45768303
 SETTING ACCC15         =       115.22023158
 SETTING DCCCC14        =        -0.01301370
 SETTING RCH17          =         1.08657721
 SETTING AHCC16         =       116.67654898
 SETTING DHCCC15        =      -179.99754171
 SETTING RCC18          =         1.37100859
 SETTING ACCC17         =       121.75610122
 SETTING DCCCC16        =         0.01390889
 SETTING RCH19          =         1.09004767
 SETTING AHCC18         =       117.81422250
 SETTING DHCCC17        =      -179.99111605
 SETTING RCO20          =         1.28050548
 SETTING AOCC19         =       122.37002154
 SETTING DOCCC18        =      -179.98554946
 SETTING BASIS          =    6-31G 


 Using spherical harmonics

 Library entry N      S 6-31G                selected for orbital group  1
 Library entry N      P 6-31G                selected for orbital group  1
 Library entry H      S 6-31G                selected for orbital group  2
 Library entry C      S 6-31G                selected for orbital group  3
 Library entry C      P 6-31G                selected for orbital group  3
 Library entry O      S 6-31G                selected for orbital group  4
 Library entry O      P 6-31G                selected for orbital group  4

1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets)     Author: Roland Lindh, 1990

 Geometry written to block  1 of record 700


 Point group  C1  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  N3I     7.00    0.000000000    0.000000000    0.000000000
   2  N5I     7.00    0.010431302    1.414861300   -4.014785148
   3  H1N3    1.00    0.000000000    0.000000000    1.900586998
   4  H1C4    1.00   -0.009555190    3.998186714   -0.936365833
   5  H1C1    1.00    0.037048262   -4.842349200   -5.683459422
   6  H1C2    1.00    0.023252431    1.787785411   -8.471505200
   7  H1C3    1.00    0.035800670    2.555611264  -13.120290772
   8  H1C5    1.00    0.063544986   -5.505293123  -14.457131297
   9  H1C6    1.00    0.051902618   -6.262376978   -9.825928069
  10  C4I     6.00    0.000000000    2.076676899   -1.622557028
  11  C1I     6.00    0.020040963   -1.275109007   -4.057993260
  12  C2I     6.00    0.014486441   -2.240975847   -1.477494395
  13  C1B     6.00    0.031245874   -2.838473524   -6.173357932
  14  C1P     6.00    0.036553864   -2.291919683   -8.777581938
  15  C2P     6.00    0.032216259    0.229126050   -9.803014834
  16  C3P     6.00    0.038723243    0.648069323  -12.359143125
  17  C4P     6.00    0.050702396   -1.404582167  -14.198633299
  18  C5P     6.00    0.054725214   -3.941821889  -13.126095184
  19  C6P     6.00    0.048183491   -4.340049751  -10.566061048
  20  O1C2    8.00    0.020360044   -4.451321754   -0.574316511
  21  O1C4    8.00    0.057242341   -1.007042678  -16.585550415

 Bond lengths in Bohr (Angstrom)

  1--3  1.900586998   1-10  2.635389582   1-12  2.684245200   2-10  2.482108797   2-11  2.690334466  
       (1.005747399)       (1.394588209)       (1.420441491)       (1.313475505)       (1.423663792)       

  4-10  2.040379775   5-13  2.062898918   6-15  2.049979819   7-16  2.053794181   8-18  2.053333198  
       (1.079722556)       (1.091639174)       (1.084802681)       (1.086821155)       (1.086577213)       

  9-19  2.059891411  11-12  2.755340995  11-13  2.630399563  12-20  2.387759163  13-14  2.660964477  
       (1.090047670)       (1.458063768)       (1.391947604)       (1.263547825)       (1.408121862)       

 14-15  2.721617722  14-19  2.719122937  15-16  2.590240848  16-17  2.756310167  17-18  2.754621499  
       (1.440218179)       (1.438897996)       (1.370696526)       (1.458576632)       (1.457683027)       

 17-21  2.419804483  18-19  2.590830562  
       (1.280505480)       (1.371008589)       

 Bond angles

  1-10--2  112.53691522   1-10--4  122.34606874   1-12-11  102.87702134   1-12-20  124.37742514  

  2-10--4  125.11698909   2-11-12  109.59975064   2-11-13  127.38699328   3--1-10  128.00135714  

  3--1-12  123.39665352   5-13-11  112.72881268   5-13-14  115.59018558   6-15-14  117.36000527  

  6-15-16  121.19854703   7-16-15  121.06049693   7-16-17  116.38189554   8-18-17  116.67654898  

  8-18-19  121.56734878   9-19-14  117.81422250   9-19-18  119.89902767  10--1-12  108.60115839  

 10--2-11  106.38511640  11-12-20  132.74555306  11-13-14  131.68100129  12-11-13  123.01324051  

 13-14-15  123.98639798  13-14-19  119.27573100  14-15-16  121.44144688  14-19-18  122.28674971  

 15-14-19  116.73786479  15-16-17  122.55760422  16-17-18  115.22023158  16-17-21  122.40974688  

 17-18-19  121.75610122  18-17-21  122.37002154  

 NUCLEAR CHARGE:                   97
 NUMBER OF PRIMITIVE AOS:         336
 NUMBER OF SYMMETRY AOS:          336
 NUMBER OF CONTRACTIONS:          140   ( 140A   )
 NUMBER OF CORE ORBITALS:          14   (  14A   )
 NUMBER OF VALENCE ORBITALS:       63   (  63A   )


 NUCLEAR REPULSION ENERGY  769.57885442


 Eigenvalues of metric

         1 0.656E-03 0.147E-02 0.198E-02 0.287E-02 0.359E-02 0.477E-02 0.553E-02 0.589E-02


 Contracted 2-electron integrals neglected if value below      1.0D-11
 AO integral compression algorithm  1   Integral accuracy      1.0D-11

     101.450 MB (compressed) written to integral file ( 25.8%)


 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:   48713385.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   4  SEGMENT LENGTH:   15834483      RECORD LENGTH:  65536

 Memory used in sort:      15.93 MW

 SORT1 READ   49003036. AND WROTE   24844521. INTEGRALS IN  571 RECORDS. CPU TIME:     7.39 SEC, REAL TIME:    21.96 SEC
 SORT2 READ   24844521. AND WROTE   48713385. INTEGRALS IN  387 RECORDS. CPU TIME:    12.11 SEC, REAL TIME:    35.14 SEC

 FILE SIZES:   FILE 1:  105.3 MBYTE,  FILE 4:  299.4 MBYTE,   TOTAL:  404.7 MBYTE

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000

 
 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18       86.08       500      600      700      960      900      950     1000     1100     1400     1410   
                                          VAR    BASINP    GEOM    ABASIS   SYMINP    ZMAT     BASIS      S        T        V 
                                         1200     1210     1080     1600      129     1650     1300     1700   
                                          H0       H01     AOSYM     SMH      P2S    MOLCAS    ERIS     OPER   

              2       4        0.83       500      600      700     1000   
                                          VAR    BASINP    GEOM     BASIS   

 PROGRAMS   *          INT
 CPU TIMES  *        80.76
 REAL TIME  *     2 MIN, 4.61 SEC     CPU TIME *     1 MIN,24.05 SEC     I/O TIME *     0 MIN, 0.69 SEC
 DISK USED  *       406.06 MB
 **********************************************************************************************************************************

 PROGRAM * MATROP


 READING MATRIX ORBITALS (ORBITALS) FROM INPUT. SYMMETRY=1

 Orbitals ORBITALS saved in record 2101.2 (set 1)

  =  * 

 
 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18       86.08       500      600      700      960      900      950     1000     1100     1400     1410   
                                          VAR    BASINP    GEOM    ABASIS   SYMINP    ZMAT     BASIS      S        T        V 
                                         1200     1210     1080     1600      129     1650     1300     1700   
                                          H0       H01     AOSYM     SMH      P2S    MOLCAS    ERIS     OPER   

              2       5        1.00       500      600      700     1000     2101   
                                          VAR    BASINP    GEOM     BASIS   MATROP    

 PROGRAMS   *       MATROP       INT
 CPU TIMES  *         2.29     80.76
 REAL TIME  *     2 MIN, 6.95 SEC     CPU TIME *     1 MIN,26.35 SEC     I/O TIME *     0 MIN, 0.69 SEC
 DISK USED  *       406.06 MB
 **********************************************************************************************************************************


 ILLEGAL COMMAND  OCC     


 ILLEGAL COMMAND  CLOSED  


 ILLEGAL COMMAND  WF      


 ILLEGAL COMMAND  NATORB  


 PROGRAM * MATROP



 ?DUMP RECORD    2141.2 NOT FOUND

 ERROR EXIT

 
 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18       86.08       500      600      700      960      900      950     1000     1100     1400     1410   
                                          VAR    BASINP    GEOM    ABASIS   SYMINP    ZMAT     BASIS      S        T        V 
                                         1200     1210     1080     1600      129     1650     1300     1700   
                                          H0       H01     AOSYM     SMH      P2S    MOLCAS    ERIS     OPER   

              2       5        1.00       500      600      700     1000     2101   
                                          VAR    BASINP    GEOM     BASIS   MATROP    

 PROGRAMS   *       MATROP    MATROP       INT
 CPU TIMES  *         0.01      2.29     80.76
 REAL TIME  *     2 MIN, 6.99 SEC     CPU TIME *     1 MIN,26.37 SEC     I/O TIME *     0 MIN, 0.69 SEC
 DISK USED  *       406.06 MB
 **********************************************************************************************************************************
