$CONTRL SCFTYP=3DRHF D= 5=3D.T. $END

$SYSTEM TIMLIM=3D1 MEMORY=3D500000 $END

$GUESS GUESS=3DMOREAD NORB= =3D25 EXTRA=3D.T. $END

$EXTRAF NEXTRA(1)=3D10,4,4 $END

$DATA

RHF/aug-cc-pVDZ run tha= t uses converged RHF/cc-pVDZ orbitals

CNV 2

O 8.0 0.0000000000 0.0000000000 0.720= 5815395

S 8

1 11720.00000 0.710000000E-03

2 1759.00000 0.547000000E-02

3 400.80000 0.2= 78370000E-01

4 113.70000 0.104800000

5 37.03000 0.283062000

6 13.27000 0.448719000

7 5.= 02500 0.270952000

8 1.01300 0.154580000E-01

S 8

1 11720.0000 -0.160000000E-03

<= div dir=3D"ltr" id=3D"yui_3_16_0_1_1457451407833_2603" class=3D"">2 1759.00= 00 -0.126300000E-02

3 400.80000 -0.626700000E-02

4 113.70000 -0.257160000E-01

5 37.0= 3000 -0.709240000E-01

6 13.27000 -0.165411000

7 5.02500 -0.116955000

8 1.01300 0.557= 368000

S 1

1 0.30230 1.000000000

P 3

1 17.70000 0.430180000E-01

2 3.85400 0.228913000

3 1.0= 4600 0.508728000

P 1

1 0.27530 1.000000000

D 1

1 1.18500 1.000000000

S 1

1 0.07896 1.00000000= 0

P= 1

= 1 0.06856 1.000000000

D 1

1 0.33200 1.000000000

H 1.0 0.0000000000 0.7565140024 0.13= 97092302

S 3

1 13.01000 0.196850000E-01

2 1.96200 0.137977000

3 0.44460 0.478148000

S 1

1 0.1= 2200 1.000000000

P 1

1 0.72700 1.000000000

S 1

1 0.02974 1.000000000

P 1

1 0.14100 1.00000000= 0

$= END

$VEC

---orbitals from a converged RHF/cc-pVDZ run---

$END

------=_Part_4581143_1811547699.1457453312320-- From owner-chemistry@ccl.net Tue Mar 8 15:36:01 2016 From: "Salter-Duke, Brian James - brian.james.duke^-^gmail.com" To: CCL Subject: CCL: (Firefly): GUESS=MOREAD errors Message-Id: <-52106-160308153402-28003-vL31YAvN8dGXH07XH4ohFg^server.ccl.net> X-Original-From: "Salter-Duke, Brian James -" Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Wed, 9 Mar 2016 07:33:45 +1100 MIME-Version: 1.0 Sent to CCL by: "Salter-Duke, Brian James -" [brian.james.duke:_:gmail.com] GAMESS(US) users are unlikely to be able to help as in GAMESS(US) you can not add basis functions using GUESS=MOREAD from the run with a smaller basis. Does EXTRA=.T. allow this in Firefly? I have not used Firefly much. Have you tried GUESS=MOREAD for the same basis set? Your error message, if I understand it right in the mess below, suggests it is throwing away some basis functions and you might have to lower NORB even when using the same basis set. Cheers, Brian. On Tue, Mar 08, 2016 at 04:08:32PM +0000, David Shobe avidshobe()yahoo.com wrote: > tl;dr: How do I use GUESS=MOREAD to read in a $VEC group when I'm adding diffuse functions? �The manual has been helpful, but not entirely so. �How do I calculate the proper value for NORB? > I'm a new user of Firefly (formerly known as PC GAMESS, so any GAMESS(US) users are free to contribute). � > I'm trying to use GUESS=MOREAD while changing the basis set to include diffuse functions: > !�$CONTRL SCFTYP=RHF �RUNTYP=ENERGY �MPLEVL=4 UNITS=ANGS $END � � � � � � � � � � � � � ��$SYSTEM TIMLIM=3600 MEMORY=36000000 $END � � � � � � � � � � � � � � � � � � � � ��$SCF � �DIRSCF=.True. $END � � � � � � � � � � � � � � � � � � � � � � � � � ��$GUESS �GUESS=MOREAD �NORB=240 EXTRA=.T. $END � � � ��$EXTRAF�� NEXTRA(1)=4,4,4,4,4,4,4,4,4,4 � � � � � �!DIFFSP for 10 C� � NEXTRA(11)=1,1,1,1,1,1,1,1,1,1,1,1,1,1 � !DIFFS �for 14 H�$END � � � � � � � � � � � � � � � � � � � � � ��$BASIS �GBASIS=DZV NPFUNC=1 NDFUNC=1 DIFFSP=1 DIFFS=1 �$END � � � � � � � � � � � � � � � � � � ��$ELMOM �IEMOM=2 WHERE=COMASS $END � � � ��$MP4 � �SDTQ=.T. $END � � � � � � � � � � � � � � � � � ��$DATA � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � �2,2,5,5-tetramethyl-3-hexyne RMP4/DZV(d,p)++//RMP2/DZV(d,p) � � � � � � � � � � � � � � � � � � ��DNH 3 > �C_3 � � � � 6.0 � 0.0000000000 � 0.0000000000 �-0.6171527518�C_2 � � � � 6.0 � 0.0000000000 � 0.0000000000 �-2.0934695855�C_1A � � � �6.0 � 1.4521398958 � 0.0000000000 �-2.6001055211�H_1AA � � � 1.0 � 1.9835899449 � 0.8863051714 �-2.2440032755�H_1AC � � � 1.0 � 1.4664232611 � 0.0000000000 �-3.6950540786�$END � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � ��$VEC�1 �1-7.05806381E-03-2.34618262E-04 4.28989286E-04 0.00000000E+00 0.00000000E+00�1 �2-3.13369076E-04 0.00000000E+00 0.00000000E+00 5.72390159E-04 7.12360225E-06etc. > I'm not sure how to figure out what goes after NORB=; here I assumed it was the number of orbitals listed in $VEC, which appears to be a 240 by 240 matrix. � Anyway, I get the following error message. > � � � � � � � � � � * * * WARNING * * *�------------------------------------------------------------------------------�THE OVERLAP MATRIX HAS � 12 EIGENVALUES BELOW 1.2E-03.�THE SMALLEST OF THESE IS 2.20132E-08.�THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. > �TO OBTAIN SCF CONVERGENCE MAY REQUIRE�MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL),�MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR�CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). > �EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE.�EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE�TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. > �THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE:�� 0.9427 � � � - � �C � 1 XY, � SHELL � 7, � AO � 17� �0.9427 � � � - � �C � 2 XY, � SHELL �14, � AO � 36[I left out a long list of nearly linearly dependent orbitals.]� �0.7648E-04 � - � �C � 9 �S, � SHELL �62, � AO �162 > � �0.1098E-04 � - � �C � 3 �Z, � SHELL �20, � AO � 51� �0.1098E-04 � - � �C � 4 �Z, � SHELL �27, � AO � 70� �0.3167E-06 � - � �C � 3 �S, � SHELL �20, � AO � 48� �0.3167E-06 � - � �C � 4 �S, � SHELL �27, � AO � 67� �0.1494E-06 � - � �C � 1 �Z, � SHELL � 6, � AO � 13� �0.1494E-06 � - � �C � 2 �Z, � SHELL �13, � AO � 32� �0.2764E-07 � - � �C � 2 �S, � SHELL �13, � AO � 29� �0.2764E-07 � - � �C � 1 �S, � SHELL � 6, � AO � 10 > �YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST.�------------------------------------------------------------------------------�*** ERROR READING THE MO COEFFICIENTS AT � 1 �49� � �THE INPUT VALUES WERE � 2 � 1 > �ADDRESS 0x0053D0BA HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S) > �CPU � � � �TIME: � STEP = � � �0.03 , �TOTAL = � � � �0.4 SECONDS ( � �0.0 MIN)�WALL CLOCK TIME: � STEP = � � �0.04 , �TOTAL = � � � �0.4 SECONDS ( � �0.0 MIN)�CPU UTILIZATION: � STEP = � � 71.30%, �TOTAL = � � 107.14% > � � � 506417 WORDS OF � �DYNAMIC MEMORY USED� � �1563406 BYTES OF � �HEAP MEMORY � �USED, � � �120095 BYTES REMAIN IN USE�EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT �9:29:44 �8-MAR-2016 � � > Anyway, if I drop the AOs as suggested, it won't really be RMP4/DZV(d,p)++//RMP2/DZV(d,p), will it, but some unnameable subbasis thereof? �And what does Firefly expect at "1 49"? � Shouldn't there be 48 lines per orbital (each requiring 240 coefficients, and there are 5 coefficients per line, 240/5 = 48). �I copied that part directly from the $VEC section of the PUNCH file for an HF/DZV(d,p) calculation, so there shouldn't be any errors there. �But, as I've implied, NORB=240 could be wrong. > > My input is based partially on the following example in the Firefly manual. �I've tried to adapt it to my situation (C10H14 with an already converged DZV(d,p) wavefunction), but as you saw above, I'm not succeeding. > > $CONTRL SCFTYP=RHF D5=.T. $END$SYSTEM TIMLIM=1 MEMORY=500000 $END$GUESS GUESS=MOREAD NORB=25 EXTRA=.T. $END$EXTRAF NEXTRA(1)=10,4,4 $END$DATARHF/aug-cc-pVDZ run that uses converged RHF/cc-pVDZ orbitalsCNV 2O 8.0 0.0000000000 0.0000000000 0.7205815395S 81 11720.00000 0.710000000E-032 1759.00000 0.547000000E-023 400.80000 0.278370000E-014 113.70000 0.1048000005 37.03000 0.2830620006 13.27000 0.4487190007 5.02500 0.2709520008 1.01300 0.154580000E-01S 81 11720.0000 -0.160000000E-032 1759.0000 -0.126300000E-023 400.80000 -0.626700000E-024 113.70000 -0.257160000E-015 37.03000 -0.709240000E-016 13.27000 -0.1654110007 5.02500 -0.1169550008 1.01300 0.557368000S 1811 0.30230 1.000000000P 31 17.70000 0.430180000E-012 3.85400 0.2289130003 1.04600 0.508728000P 11 0.27530 1.000000000D 11 1.18500 1.000000000S 11 0.07896 1.000000000P 11 0.06856 1.000000000D 11 0.33200 1.000000000H 1.0 0.0000000000 0.7565140024 0.1397092302S 31 13.01000 0.196850000E-012 1.96200 0.1379770003 0.44460 0.478148000S 11 0.12200 1.000000000P 11 0.72700 1.000000000S 11 0.02974 1.000000000P 11 0.14100 1.000000000$END$VEC---orbitals from a converged RHF/cc-pVDZ run---$END > > -- Brian Salter-Duke (Brian Duke) Brian.Salter-Duke^_^monash.edu Adjunct Associate Professor Monash Institute of Pharmaceutical Sciences Monash University Parkville Campus, VIC 3052, Australia From owner-chemistry@ccl.net Tue Mar 8 21:38:01 2016 From: "Jim Kress jimkress35(0)gmail.com" To: CCL Subject: CCL: (Firefly): GUESS=MOREAD errors Message-Id: <-52107-160308213602-13160-649KI8GEWCAYUvEXTXWWTQ(!)server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Type: multipart/alternative; boundary="----=_NextPart_000_01CC_01D17982.7FD80D30" Date: Tue, 8 Mar 2016 21:35:55 -0500 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [jimkress35|a|gmail.com] This is a multipart message in MIME format. ------=_NextPart_000_01CC_01D17982.7FD80D30 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable You should post on the Firefly users forum: http://classic.chem.msu.su/gran/gamess/forum/discussion.html =20 Jim =20 > From: owner-chemistry+jimkress35=3D=3Dgmail.com-,-ccl.net = [mailto:owner-chemistry+jimkress35=3D=3Dgmail.com-,-ccl.net] On Behalf Of = David Shobe avidshobe()yahoo.com Sent: Tuesday, March 08, 2016 11:09 AM To: Kress, Jim Subject: CCL: (Firefly): GUESS=3DMOREAD errors =20 tl;dr: How do I use GUESS=3DMOREAD to read in a $VEC group when I'm = adding diffuse functions? The manual has been helpful, but not entirely = so. How do I calculate the proper value for NORB? =20 I'm a new user of Firefly (formerly known as PC GAMESS, so any = GAMESS(US) users are free to contribute). =20 =20 I'm trying to use GUESS=3DMOREAD while changing the basis set to include = diffuse functions: =20 ! $CONTRL SCFTYP=3DRHF RUNTYP=3DENERGY MPLEVL=3D4 UNITS=3DANGS $END = =20 $SYSTEM TIMLIM=3D3600 MEMORY=3D36000000 $END = =20 $SCF DIRSCF=3D.True. $END = =20 $GUESS GUESS=3DMOREAD NORB=3D240 EXTRA=3D.T. $END =20 $EXTRAF=20 NEXTRA(1)=3D4,4,4,4,4,4,4,4,4,4 !DIFFSP for 10 C NEXTRA(11)=3D1,1,1,1,1,1,1,1,1,1,1,1,1,1 !DIFFS for 14 H $END =20 $BASIS GBASIS=3DDZV NPFUNC=3D1 NDFUNC=3D1 DIFFSP=3D1 DIFFS=3D1 $END = =20 $ELMOM IEMOM=3D2 WHERE=3DCOMASS $END =20 $MP4 SDTQ=3D.T. $END =20 $DATA = =20 2,2,5,5-tetramethyl-3-hexyne RMP4/DZV(d,p)++//RMP2/DZV(d,p) = =20 DNH 3 =20 C_3 6.0 0.0000000000 0.0000000000 -0.6171527518 C_2 6.0 0.0000000000 0.0000000000 -2.0934695855 C_1A 6.0 1.4521398958 0.0000000000 -2.6001055211 H_1AA 1.0 1.9835899449 0.8863051714 -2.2440032755 H_1AC 1.0 1.4664232611 0.0000000000 -3.6950540786 $END = =20 $VEC 1 1-7.05806381E-03-2.34618262E-04 4.28989286E-04 0.00000000E+00 = 0.00000000E+00 1 2-3.13369076E-04 0.00000000E+00 0.00000000E+00 5.72390159E-04 = 7.12360225E-06 etc. =20 I'm not sure how to figure out what goes after NORB=3D; here I assumed = it was the number of orbitals listed in $VEC, which appears to be a 240 = by 240 matrix. Anyway, I get the following error message. =20 * * * WARNING * * * = -------------------------------------------------------------------------= ----- THE OVERLAP MATRIX HAS 12 EIGENVALUES BELOW 1.2E-03. THE SMALLEST OF THESE IS 2.20132E-08. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. =20 TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=3DHONDO, ICUT=3D11, ITOL=3D30 = IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=3D.FALSE. IN = $SCF), OR CHANGING CONVERGERS (DIIS=3D.T. SOSCF=3D.F. IN $SCF). =20 EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. =20 THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE:=20 0.9427 - C 1 XY, SHELL 7, AO 17 0.9427 - C 2 XY, SHELL 14, AO 36 [I left out a long list of nearly linearly dependent orbitals.] 0.7648E-04 - C 9 S, SHELL 62, AO 162 0.1098E-04 - C 3 Z, SHELL 20, AO 51 0.1098E-04 - C 4 Z, SHELL 27, AO 70 0.3167E-06 - C 3 S, SHELL 20, AO 48 0.3167E-06 - C 4 S, SHELL 27, AO 67 0.1494E-06 - C 1 Z, SHELL 6, AO 13 0.1494E-06 - C 2 Z, SHELL 13, AO 32 0.2764E-07 - C 2 S, SHELL 13, AO 29 0.2764E-07 - C 1 S, SHELL 6, AO 10 =20 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF = THIS LIST. = -------------------------------------------------------------------------= ----- *** ERROR READING THE MO COEFFICIENTS AT 1 49 THE INPUT VALUES WERE 2 1 =20 ADDRESS 0x0053D0BA HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL = ERROR(S) =20 CPU TIME: STEP =3D 0.03 , TOTAL =3D 0.4 SECONDS ( = 0.0 MIN) WALL CLOCK TIME: STEP =3D 0.04 , TOTAL =3D 0.4 SECONDS ( = 0.0 MIN) CPU UTILIZATION: STEP =3D 71.30%, TOTAL =3D 107.14% =20 506417 WORDS OF DYNAMIC MEMORY USED 1563406 BYTES OF HEAP MEMORY USED, 120095 BYTES REMAIN = IN USE EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT 9:29:44 8-MAR-2016 =20 =20 Anyway, if I drop the AOs as suggested, it won't really be = RMP4/DZV(d,p)++//RMP2/DZV(d,p), will it, but some unnameable subbasis = thereof? And what does Firefly expect at "1 49"? Shouldn't there be = 48 lines per orbital (each requiring 240 coefficients, and there are 5 = coefficients per line, 240/5 =3D 48). I copied that part directly from = the $VEC section of the PUNCH file for an HF/DZV(d,p) calculation, so = there shouldn't be any errors there. But, as I've implied, NORB=3D240 = could be wrong. =20 =20 My input is based partially on the following example in the Firefly = manual. I've tried to adapt it to my situation (C10H14 with an already = converged DZV(d,p) wavefunction), but as you saw above, I'm not = succeeding. =20 =20 $CONTRL SCFTYP=3DRHF D5=3D.T. $END $SYSTEM TIMLIM=3D1 MEMORY=3D500000 $END $GUESS GUESS=3DMOREAD NORB=3D25 EXTRA=3D.T. $END $EXTRAF NEXTRA(1)=3D10,4,4 $END $DATA RHF/aug-cc-pVDZ run that uses converged RHF/cc-pVDZ orbitals CNV 2 O 8.0 0.0000000000 0.0000000000 0.7205815395 S 8 1 11720.00000 0.710000000E-03 2 1759.00000 0.547000000E-02 3 400.80000 0.278370000E-01 4 113.70000 0.104800000 5 37.03000 0.283062000 6 13.27000 0.448719000 7 5.02500 0.270952000 8 1.01300 0.154580000E-01 S 8 1 11720.0000 -0.160000000E-03 2 1759.0000 -0.126300000E-02 3 400.80000 -0.626700000E-02 4 113.70000 -0.257160000E-01 5 37.03000 -0.709240000E-01 6 13.27000 -0.165411000 7 5.02500 -0.116955000 8 1.01300 0.557368000 S 1 81 1 0.30230 1.000000000 P 3 1 17.70000 0.430180000E-01 2 3.85400 0.228913000 3 1.04600 0.508728000 P 1 1 0.27530 1.000000000 D 1 1 1.18500 1.000000000 S 1 1 0.07896 1.000000000 P 1 1 0.06856 1.000000000 D 1 1 0.33200 1.000000000 H 1.0 0.0000000000 0.7565140024 0.1397092302 S 3 1 13.01000 0.196850000E-01 2 1.96200 0.137977000 3 0.44460 0.478148000 S 1 1 0.12200 1.000000000 P 1 1 0.72700 1.000000000 S 1 1 0.02974 1.000000000 P 1 1 0.14100 1.000000000 $END $VEC ---orbitals from a converged RHF/cc-pVDZ run--- $END =20 =20 =20 ------=_NextPart_000_01CC_01D17982.7FD80D30 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable

You should post on the Firefly users forum:

htt= p://classic.chem.msu.su/gran/gamess/forum/discussion.html<= /span>

Jim

From:<= /b> = owner-chemistry+jimkress35=3D=3Dgmail.com-,-ccl.net = [mailto:owner-chemistry+jimkress35=3D=3Dgmail.com-,-ccl.net] On Behalf = Of David Shobe avidshobe()yahoo.com
Sent: Tuesday, March = 08, 2016 11:09 AM
To: Kress, Jim = <jimkress35-,-gmail.com>
Subject: CCL: (Firefly): = GUESS=3DMOREAD errors

tl;dr: How do I use GUESS=3DMOREAD to read in a $VEC group when I'm = adding diffuse functions? The manual has been helpful, but not = entirely so. How do I calculate the proper value for = NORB?

I'm a new user of Firefly (formerly known as PC GAMESS, so any = GAMESS(US) users are free to contribute). =

I'm trying to use GUESS=3DMOREAD while changing the basis set to = include diffuse functions:

$CONTRL SCFTYP=3DRHF RUNTYP=3DENERGY MPLEVL=3D4 = UNITS=3DANGS $END = =

$SYSTEM TIMLIM=3D3600 MEMORY=3D36000000 $END = = =

$SCF DIRSCF=3D.True. $END = = =

$GUESS GUESS=3DMOREAD NORB=3D240 EXTRA=3D.T. $END =

$EXTRAF

NEXTRA(1)=3D4,4,4,4,4,4,4,4,4,4 = !DIFFSP for 10 C

NEXTRA(11)=3D1,1,1,1,1,1,1,1,1,1,1,1,1,1 !DIFFS = for 14 H

$END = =

$BASIS GBASIS=3DDZV NPFUNC=3D1 NDFUNC=3D1 DIFFSP=3D1 = DIFFS=3D1 $END = =

$ELMOM IEMOM=3D2 WHERE=3DCOMASS $END =

$MP4 SDTQ=3D.T. $END = =

$DATA = = = =

2,2,5,5-tetramethyl-3-hexyne RMP4/DZV(d,p)++//RMP2/DZV(d,p) = = =

DNH 3

C_3 6.0 0.0000000000 = 0.0000000000 -0.6171527518

C_2 6.0 0.0000000000 = 0.0000000000 -2.0934695855

C_1A 6.0 1.4521398958 = 0.0000000000 -2.6001055211

H_1AA 1.0 1.9835899449 = 0.8863051714 -2.2440032755

H_1AC 1.0 1.4664232611 = 0.0000000000 -3.6950540786

$END = = = =

$VEC

1 1-7.05806381E-03-2.34618262E-04 4.28989286E-04 = 0.00000000E+00 0.00000000E+00

1 2-3.13369076E-04 0.00000000E+00 0.00000000E+00 = 5.72390159E-04 7.12360225E-06

etc.

I'm not sure how to figure out what goes after NORB=3D; here I assumed = it was the number of orbitals listed in $VEC, which appears to be a 240 = by 240 matrix. Anyway, I get the following error = message.

* = * * WARNING * * *

------------------------------------------------------------------= ------------

THE OVERLAP MATRIX HAS 12 EIGENVALUES BELOW = 1.2E-03.

THE SMALLEST OF THESE IS = 2.20132E-08.

THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC = BASIS.

TO OBTAIN SCF CONVERGENCE MAY = REQUIRE

MORE ACCURATE INTEGRAL EVALUATION (INTTYP=3DHONDO, ICUT=3D11, = ITOL=3D30 IN $CONTRL),

MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=3D.FALSE. = IN $SCF), OR

CHANGING CONVERGERS (DIIS=3D.T. SOSCF=3D.F. IN = $SCF).

EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T = CONVERGE.

EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY = REQUIRE

TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN = $SCF.

THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE = ARE:

0.9427 - C 1 XY, = SHELL 7, AO = 17

0.9427 - C 2 XY, = SHELL 14, AO = 36

[I left out a long list of nearly linearly dependent = orbitals.]

0.7648E-04 - C 9 S, = SHELL 62, AO = 162

0.1098E-04 - C 3 Z, = SHELL 20, AO = 51

0.1098E-04 - C 4 Z, = SHELL 27, AO = 70

0.3167E-06 - C 3 S, = SHELL 20, AO = 48

0.3167E-06 - C 4 S, = SHELL 27, AO = 67

0.1494E-06 - C 1 Z, = SHELL 6, AO = 13

0.1494E-06 - C 2 Z, = SHELL 13, AO = 32

0.2764E-07 - C 2 S, = SHELL 13, AO = 29

0.2764E-07 - C 1 S, = SHELL 6, AO = 10

YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END = OF THIS LIST.

------------------------------------------------------------------= ------------

*** ERROR READING THE MO COEFFICIENTS AT 1 = 49

THE INPUT VALUES WERE 2 = 1

ADDRESS 0x0053D0BA HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL = ERROR(S)

CPU TIME: STEP =3D = 0.03 , TOTAL =3D 0.4 = SECONDS ( 0.0 MIN)

WALL CLOCK TIME: STEP =3D 0.04 , = TOTAL =3D 0.4 SECONDS ( = 0.0 MIN)

CPU UTILIZATION: STEP =3D 71.30%, = TOTAL =3D 107.14%

506417 WORDS OF DYNAMIC MEMORY = USED

1563406 BYTES OF HEAP MEMORY = USED, 120095 BYTES REMAIN IN = USE

EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT 9:29:44 = 8-MAR-2016

Anyway, if I drop the AOs as suggested, it won't really be = RMP4/DZV(d,p)++//RMP2/DZV(d,p), will it, but some unnameable subbasis = thereof? And what does Firefly expect at "1 49"? = Shouldn't there be 48 lines per orbital (each requiring 240 = coefficients, and there are 5 coefficients per line, 240/5 =3D 48). = I copied that part directly from the $VEC section of the PUNCH = file for an HF/DZV(d,p) calculation, so there shouldn't be any errors = there. But, as I've implied, NORB=3D240 could be = wrong.

My input is based partially on the following example in the Firefly = manual. I've tried to adapt it to my situation (C10H14 with an = already converged DZV(d,p) wavefunction), but as you saw above, I'm not = succeeding.

$CONTRL SCFTYP=3DRHF D5=3D.T. $END

$SYSTEM TIMLIM=3D1 MEMORY=3D500000 $END

$GUESS GUESS=3DMOREAD NORB=3D25 EXTRA=3D.T. = $END

$EXTRAF NEXTRA(1)=3D10,4,4 $END

$DATA

RHF/aug-cc-pVDZ run that uses converged RHF/cc-pVDZ = orbitals

CNV 2

O 8.0 0.0000000000 0.0000000000 = 0.7205815395

S 8

1 11720.00000 0.710000000E-03

2 1759.00000 0.547000000E-02

3 400.80000 0.278370000E-01

4 113.70000 0.104800000

5 37.03000 0.283062000

6 13.27000 0.448719000

7 5.02500 0.270952000

8 1.01300 0.154580000E-01

S 8

1 11720.0000 -0.160000000E-03

2 1759.0000 -0.126300000E-02

3 400.80000 -0.626700000E-02

4 113.70000 -0.257160000E-01

5 37.03000 -0.709240000E-01

6 13.27000 -0.165411000

7 5.02500 -0.116955000

8 1.01300 0.557368000

S 1

1 0.30230 1.000000000

P 3

1 17.70000 0.430180000E-01

2 3.85400 0.228913000

3 1.04600 0.508728000

P 1

1 0.27530 1.000000000

D 1

1 1.18500 1.000000000

S 1

1 0.07896 1.000000000

P 1

1 0.06856 1.000000000

D 1

1 0.33200 1.000000000

H 1.0 0.0000000000 0.7565140024 = 0.1397092302

S 3

1 13.01000 0.196850000E-01

2 1.96200 0.137977000

3 0.44460 0.478148000

S 1

1 0.12200 1.000000000

P 1

1 0.72700 1.000000000

S 1

1 0.02974 1.000000000

P 1

1 0.14100 1.000000000

$END

$VEC

---orbitals from a converged RHF/cc-pVDZ = run---

$END

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