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QMCPACK anion problem
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anion_ccpvdz_uhf.gamess
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******************************************************
* GAMESS VERSION = 1 MAY 2013 (R1) *
* FROM IOWA STATE UNIVERSITY *
* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
* J.COMPUT.CHEM. 14, 1347-1363(1993) *
**************** 64 BIT INTEL VERSION ****************
SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
CONTRIBUTIONS TO THE CODE:
IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA,
ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY,
ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER,
MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL,
NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA,
SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK,
JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG,
TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV
ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
IOWA STATE UNIVERSITY:
JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
UNIVERSITY OF AARHUS: FRANK JENSEN
UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
MIE UNIVERSITY: HIROAKI UMEDA
MICHIGAN STATE UNIVERSITY:
KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ,
WEI LI, PIOTR PIECUCH
UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
OLIVIER QUINET, BENOIT CHAMPAGNE
UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
INSTITUTE FOR MOLECULAR SCIENCE:
KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
UNIVERSITY OF NOTRE DAME: DAN CHIPMAN
KYUSHU UNIVERSITY:
HARUYUKI NAKANO,
FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
HIROTOSHI MORI AND EISAKU MIYOSHI
PENNSYLVANIA STATE UNIVERSITY:
TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
SHARON HAMMES-SCHIFFER
WASEDA UNIVERSITY:
MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI
NANJING UNIVERSITY: SHUHUA LI
UNIVERSITY OF NEBRASKA:
PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
UNIVERSITY OF ZURICH:
ROBERTO PEVERATI, KIM BALDRIDGE
N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
MARIA BARYSZ
PARALLEL VERSION RUNNING ON 24 PROCESSORS IN 1 NODES.
EXECUTION OF GAMESS BEGUN Wed Jul 4 14:19:40 2018
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $contrl scftyp=uhf runtyp=energy ISPHER=1
INPUT CARD> ICUT=20 ITOL=30 INTTYP=HONDO
INPUT CARD> MAXIT=200 COORD=UNIQUE mult=2 icharg=-1 $end
INPUT CARD> $system timlim=600 mwords=2 memddi=200 parall=.TRUE. $end
INPUT CARD> $scf NCONV=8 damp=.true. soscf=.false. diis=.true. SWDIIS=0.0000 $end
INPUT CARD> $guess guess=moread prtmo=.true. norb=164 $end
INPUT CARD>
INPUT CARD> $data
INPUT CARD>RHF c3h2 ccpvdz
INPUT CARD>CNV 3
INPUT CARD>
INPUT CARD>C1 6.0 0.0000 0.0000 0.0000
INPUT CARD>S 8
INPUT CARD> 1 6665.0000000 0.0006920
INPUT CARD> 2 1000.0000000 0.0053290
INPUT CARD> 3 228.0000000 0.0270770
INPUT CARD> 4 64.7100000 0.1017180
INPUT CARD> 5 21.0600000 0.2747400
INPUT CARD> 6 7.4950000 0.4485640
INPUT CARD> 7 2.7970000 0.2850740
INPUT CARD> 8 0.5215000 0.0152040
INPUT CARD>S 8
INPUT CARD> 1 6665.0000000 -0.0001460
INPUT CARD> 2 1000.0000000 -0.0011540
INPUT CARD> 3 228.0000000 -0.0057250
INPUT CARD> 4 64.7100000 -0.0233120
INPUT CARD> 5 21.0600000 -0.0639550
INPUT CARD> 6 7.4950000 -0.1499810
INPUT CARD> 7 2.7970000 -0.1272620
INPUT CARD> 8 0.5215000 0.5445290
INPUT CARD>S 1
INPUT CARD> 1 0.1596000 1.0000000
INPUT CARD>S 1
INPUT CARD> 1 0.0469000 1.0000000
INPUT CARD>P 3
INPUT CARD> 1 9.4390000 0.0381090
INPUT CARD> 2 2.0020000 0.2094800
INPUT CARD> 3 0.5456000 0.5085570
INPUT CARD>P 1
INPUT CARD> 1 0.1517000 1.0000000
INPUT CARD>P 1
INPUT CARD> 1 0.0404100 1.0000000
INPUT CARD>D 1
INPUT CARD> 1 0.5500000 1.0000000
INPUT CARD>D 1
INPUT CARD> 1 0.1510000 1.0000000
INPUT CARD>S 1
INPUT CARD> 1 0.02362232 1.0
INPUT CARD>S 1
INPUT CARD> 1 0.00738198 1.0
2000000 WORDS OF MEMORY AVAILABLE
RUN TITLE
---------
RHF c3h2 ccpvdz
THE POINT GROUP OF THE MOLECULE IS CNV
THE ORDER OF THE PRINCIPAL AXIS IS 3
*** WARNING! ATOM 1 SHELL 1 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 1 SHELL 2 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 1 SHELL 5 TYPE P HAS NORMALIZATION 1.49516523
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
C1 6.0 0.0000000000 0.0000000000 0.0000000000
H 1.0 -0.9769883357 1.6921934358 -0.7035449852
H 1.0 -0.9769883357 -1.6921934358 -0.7035449852
H 1.0 1.9539766713 0.0000000000 -0.7035449852
C2 6.0 0.0000000000 0.0000000000 2.7797869279
N 7.0 0.0000000000 0.0000000000 5.0191122234
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C1 2 H 3 H 4 H 5 C2
1 C1 0.0000000 1.0989828 * 1.0989828 * 1.0989828 * 1.4710000 *
2 H 1.0989828 * 0.0000000 1.7909405 * 1.7909405 * 2.1135068 *
3 H 1.0989828 * 1.7909405 * 0.0000000 1.7909405 * 2.1135068 *
4 H 1.0989828 * 1.7909405 * 1.7909405 * 0.0000000 2.1135068 *
5 C2 1.4710000 * 2.1135068 * 2.1135068 * 2.1135068 * 0.0000000
6 N 2.6560000 * 3.1999620 3.1999620 3.1999620 1.1850000 *
6 N
1 C1 2.6560000 *
2 H 3.1999620
3 H 3.1999620
4 H 3.1999620
5 C2 1.1850000 *
6 N 0.0000000
* ... LESS THAN 3.000
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)
C1
1 S 1 6665.0000000 0.000691583963
1 S 2 1000.0000000 0.005325796153
1 S 3 228.0000000 0.027060721042
1 S 4 64.7100000 0.101656846141
1 S 5 21.0600000 0.274574823617
1 S 6 7.4950000 0.448294318924
1 S 7 2.7970000 0.284902610715
1 S 8 0.5215000 0.015194859206
2 S 9 6665.0000000 -0.000293269653
2 S 10 1000.0000000 -0.002318035474
2 S 11 228.0000000 -0.011499786039
2 S 12 64.7100000 -0.046826727010
2 S 13 21.0600000 -0.128466168750
2 S 14 7.4950000 -0.301266272463
2 S 15 2.7970000 -0.255630702330
2 S 16 0.5215000 1.093793361012
3 S 17 0.1596000 1.000000000000
4 S 18 0.0469000 1.000000000000
5 P 19 9.4390000 0.056979251590
5 P 20 2.0020000 0.313207211501
5 P 21 0.5456000 0.760376741738
6 P 22 0.1517000 1.000000000000
7 P 23 0.0404100 1.000000000000
8 D 24 0.5500000 1.000000000000
9 D 25 0.1510000 1.000000000000
10 S 26 0.0236223 1.000000000000
11 S 27 0.0073820 1.000000000000
12 S 28 0.0023069 1.000000000000
13 S 29 0.0007209 1.000000000000
14 S 30 0.0002253 1.000000000000
15 S 31 0.0000704 1.000000000000
16 S 32 0.0000220 1.000000000000
17 P 33 0.0236223 1.000000000000
18 P 34 0.0073820 1.000000000000
19 P 35 0.0023069 1.000000000000
20 P 36 0.0007209 1.000000000000
21 P 37 0.0002253 1.000000000000
22 P 38 0.0000704 1.000000000000
23 P 39 0.0000220 1.000000000000
24 D 40 0.0755914 1.000000000000
25 D 41 0.0236223 1.000000000000
26 D 42 0.0073820 1.000000000000
27 D 43 0.0023069 1.000000000000
28 D 44 0.0007209 1.000000000000
29 D 45 0.0002253 1.000000000000
30 D 46 0.0000704 1.000000000000
31 D 47 0.0000220 1.000000000000
H
42 S 48 13.0100000 0.033498726390
42 S 49 1.9620000 0.234800801174
42 S 50 0.4446000 0.813682957883
43 S 51 0.1220000 1.000000000000
44 P 52 0.7270000 1.000000000000
45 S 53 0.0297400 1.000000000000
46 P 54 0.1410000 1.000000000000
C2
47 S 55 6665.0000000 0.000691583963
47 S 56 1000.0000000 0.005325796153
47 S 57 228.0000000 0.027060721042
47 S 58 64.7100000 0.101656846141
47 S 59 21.0600000 0.274574823617
47 S 60 7.4950000 0.448294318924
47 S 61 2.7970000 0.284902610715
47 S 62 0.5215000 0.015194859206
48 S 63 6665.0000000 -0.000293269653
48 S 64 1000.0000000 -0.002318035474
48 S 65 228.0000000 -0.011499786039
48 S 66 64.7100000 -0.046826727010
48 S 67 21.0600000 -0.128466168750
48 S 68 7.4950000 -0.301266272463
48 S 69 2.7970000 -0.255630702330
48 S 70 0.5215000 1.093793361012
49 S 71 0.1596000 1.000000000000
50 P 72 9.4390000 0.056979251590
50 P 73 2.0020000 0.313207211501
50 P 74 0.5456000 0.760376741738
51 P 75 0.1517000 1.000000000000
52 D 76 0.5500000 1.000000000000
53 S 77 0.0469000 1.000000000000
54 P 78 0.0404100 1.000000000000
55 D 79 0.1510000 1.000000000000
N
56 S 80 9046.0000000 0.000699617413
56 S 81 1357.0000000 0.005386054630
56 S 82 309.3000000 0.027391021189
56 S 83 87.7300000 0.103150591982
56 S 84 28.5600000 0.278570663317
56 S 85 10.2100000 0.448294849454
56 S 86 3.8380000 0.278085928395
56 S 87 0.7466000 0.015431561233
57 S 88 9046.0000000 -0.000304990096
57 S 89 1357.0000000 -0.002408026379
57 S 90 309.3000000 -0.011944448725
57 S 91 87.7300000 -0.048925992909
57 S 92 28.5600000 -0.134472724725
57 S 93 10.2100000 -0.315112577700
57 S 94 3.8380000 -0.242857832550
57 S 95 0.7466000 1.094382206854
58 S 96 0.2248000 1.000000000000
59 P 97 13.5500000 0.058905676772
59 P 98 2.9170000 0.320461106714
59 P 99 0.7973000 0.753042061792
60 P 100 0.2185000 1.000000000000
61 D 101 0.8170000 1.000000000000
62 S 102 0.0612400 1.000000000000
63 P 103 0.0561100 1.000000000000
64 D 104 0.2300000 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 64
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 178
NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS.
THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER.
NUMBER OF ELECTRONS = 23
CHARGE OF MOLECULE = -1
SPIN MULTIPLICITY = 2
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 12
NUMBER OF OCCUPIED ORBITALS (BETA ) = 11
TOTAL NUMBER OF ATOMS = 6
THE NUCLEAR REPULSION ENERGY IS 57.6075830171
$NEO OPTIONS
------------
NUNIQN= 0 BASNUC=DZSNB NEOSCF=NONE
NEOCI =NONE NUMULT= 2 NUCST = 1
NAUXNB= 0 VNUCEX= F NUCOPT= F
NTAUXB= 0 NEOHSS= F HSSINI=READH
HSSUPD=POWELLUP DIRNUC= F SYMNUC= F
QMTOLN= 0.0E+00 USRDEX= F
POSNEO= F POSPRP= F
NEONCI= F LOCORB= 0
$CONTRL OPTIONS
---------------
SCFTYP=UHF RUNTYP=ENERGY EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
DFTTYP=NONE TDDFT =NONE
MULT = 2 ICHARG= -1 NZVAR = 0 COORD =UNIQUE
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= 7 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 30 ICUT = 20
INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
$SYSTEM OPTIONS
---------------
REPLICATED MEMORY= 2000000 WORDS (ON EVERY NODE).
DISTRIBUTED MEMDDI= 200 MILLION WORDS IN AGGREGATE,
MEMDDI DISTRIBUTED OVER 24 PROCESSORS IS 8333333 WORDS/PROCESSOR.
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 10333333 WORDS.
TIMLIM= 600.00 MINUTES, OR 0.4 DAYS.
PARALL= T BALTYP= DLB KDIAG= 0 COREFL= F
MXSEQ2= 300 MXSEQ3= 150
----------------
PROPERTIES INPUT
----------------
MOMENTS FIELD POTENTIAL DENSITY
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
IEMINT= 0 IEFINT= 0 IEDINT= 0
MORB = 0
EXTRAPOLATION IN EFFECT
DAMPING IN EFFECT
DIIS IN EFFECT
ORBITAL PRINTING OPTION: NPREO= 1 178 2 1
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0
CUTOFF = 1.0E-09 MPTRAN = 0
DIRTRF = F AOINTS =DUP
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= T
------------------------------------------
THE POINT GROUP IS CNV, NAXIS= 3, ORDER= 6
------------------------------------------
-- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY --
AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS
SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 164
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A1 = 56 A2 = 2 E = 53
..... DONE SETTING UP THE RUN .....
CPU 0: STEP CPU TIME= 3.37 TOTAL CPU TIME= 3.4 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 7.1 SECONDS, CPU UTILIZATION IS 47.40%
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.19 TOTAL CPU TIME= 3.6 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 7.5 SECONDS, CPU UTILIZATION IS 47.53%
-------------
GUESS OPTIONS
-------------
GUESS =MOREAD NORB = 164 NORDER= 0
MIX = F PRTMO = T PUNMO = F
TOLZ = 1.0E-08 TOLE = 1.0E-05
SYMDEN= F PURIFY= F
INITIAL GUESS ORBITALS GENERATED BY MOREAD ROUTINE.
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
NUMBER OF CARTESIAN ATOMIC ORBITALS= 178
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 14
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
TOTAL NUMBER OF MOS IN VARIATION SPACE= 164
EIGENVALUES ARE DIAGONAL OF 1E- H IN MO BASIS
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S).
12 ORBITALS ARE OCCUPIED ( 3 CORE ORBITALS).
4=A1 5=A1 6=A1 7=?E 8=E 9=A1 10=?E
11=E 12=A1 13=A1 14=E 15=E 16=A1 17=E
18=E 19=E 20=E 21=A1 22=A1
----------------------
INITIAL GUESS ORBITALS
----------------------
1 2 3 4 5
-28.7994 -23.0712 -23.8255 -10.5243 -8.9775
A1 A1 A1 A1 A1
1 C 1 S -0.000060 0.932670 -0.371422 -0.004850 -0.020783
2 C 1 S -0.000044 0.006981 -0.002937 0.070726 0.360035
3 C 1 S 0.002370 -0.027511 0.023616 -0.050280 0.099297
4 C 1 S -0.013260 -0.014728 0.008284 -0.031167 -0.197801
5 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
7 C 1 Z 0.000240 0.000782 -0.000519 0.031168 0.040204
8 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
9 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 1 Z 0.009212 -0.005108 0.010110 -0.110666 0.086611
11 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
12 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
13 C 1 Z -0.003908 0.001409 0.001853 -0.036438 -0.063405
14 C 1 XX -0.000176 0.000123 0.000342 -0.002775 -0.004151
15 C 1 YY -0.000176 0.000123 0.000342 -0.002775 -0.004151
16 C 1 ZZ 0.000352 -0.000246 -0.000683 0.005549 0.008302
17 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
18 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
19 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 1 XX -0.001107 0.001072 -0.001180 0.013976 -0.016470
21 C 1 YY -0.001107 0.001072 -0.001180 0.013976 -0.016470
22 C 1 ZZ 0.002215 -0.002144 0.002361 -0.027952 0.032940
23 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
24 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
25 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
26 C 1 S 0.000413 -0.010562 0.005874 -0.011295 -0.101444
27 C 1 S -0.000122 0.000045 -0.000622 -0.000420 0.008111
28 C 1 S 0.000052 0.000037 0.000239 0.000323 -0.003039
29 C 1 S -0.000026 -0.000025 -0.000116 -0.000175 0.001459
30 C 1 S 0.000013 0.000014 0.000058 0.000090 -0.000729
31 C 1 S -0.000006 -0.000006 -0.000027 -0.000042 0.000333
32 C 1 S 0.000002 0.000002 0.000008 0.000013 -0.000103
33 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
34 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 1 Z 0.000048 0.003424 0.001086 -0.016830 0.020239
36 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
37 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
38 C 1 Z -0.000093 -0.000202 -0.000280 -0.001258 -0.000828
39 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
40 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
41 C 1 Z 0.000039 0.000069 0.000116 0.000709 0.000222
42 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
43 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
44 C 1 Z -0.000018 -0.000031 -0.000055 -0.000352 -0.000092
45 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
46 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
47 C 1 Z 0.000009 0.000015 0.000026 0.000170 0.000043
48 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
49 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
50 C 1 Z -0.000004 -0.000007 -0.000012 -0.000077 -0.000019
51 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
52 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
53 C 1 Z 0.000001 0.000002 0.000004 0.000025 0.000006
54 C 1 XX 0.000190 -0.000423 0.000201 0.000517 0.011448
55 C 1 YY 0.000190 -0.000423 0.000201 0.000517 0.011448
56 C 1 ZZ -0.000380 0.000846 -0.000401 -0.001033 -0.022896
57 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
58 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
59 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
60 C 1 XX 0.000121 -0.000535 -0.000237 0.004986 -0.000627
61 C 1 YY 0.000121 -0.000535 -0.000237 0.004986 -0.000627
62 C 1 ZZ -0.000243 0.001070 0.000473 -0.009972 0.001254
63 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
64 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
65 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
66 C 1 XX 0.000008 0.000026 0.000058 -0.000019 -0.000257
67 C 1 YY 0.000008 0.000026 0.000058 -0.000019 -0.000257
68 C 1 ZZ -0.000016 -0.000053 -0.000116 0.000037 0.000513
69 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
70 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
71 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
72 C 1 XX -0.000005 -0.000007 -0.000023 -0.000038 0.000111
73 C 1 YY -0.000005 -0.000007 -0.000023 -0.000038 0.000111
74 C 1 ZZ 0.000009 0.000014 0.000046 0.000076 -0.000222
75 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
76 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
77 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
78 C 1 XX 0.000002 0.000003 0.000010 0.000020 -0.000049
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16 17 18 19 20
-0.0979 -0.0811 -0.0811 -0.0827 -0.0827
A1 E E E E
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100 C 1 XZ 0.000000 0.000055 0.000000 1.024530 0.000000
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103 H 2 S 0.000055 0.000058 0.000101 -0.000051 0.000088
104 H 2 X 0.000027 0.000000 -0.000000 0.000000 -0.000000
105 H 2 Y -0.000047 0.000000 -0.000000 -0.000000 0.000000
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107 H 2 S -0.004390 0.001039 0.001800 0.000477 -0.000827
108 H 2 X 0.000064 -0.000007 0.000024 -0.000001 0.000019
109 H 2 Y -0.000111 -0.000024 -0.000020 0.000019 -0.000023
110 H 2 Z 0.000079 0.000004 0.000007 0.000001 -0.000001
111 H 3 S 0.000091 0.000001 -0.000001 0.000001 0.000001
112 H 3 S 0.000055 0.000058 -0.000101 -0.000051 -0.000088
113 H 3 X 0.000027 0.000000 0.000000 0.000000 0.000000
114 H 3 Y 0.000047 -0.000000 -0.000000 0.000000 0.000000
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116 H 3 S -0.004390 0.001039 -0.001800 0.000477 0.000827
117 H 3 X 0.000064 -0.000007 -0.000024 -0.000001 -0.000019
118 H 3 Y 0.000111 0.000024 -0.000020 -0.000019 -0.000023
119 H 3 Z 0.000079 0.000004 -0.000007 0.000001 0.000001
120 H 4 S 0.000091 -0.000001 0.000000 -0.000002 0.000000
121 H 4 S 0.000055 -0.000116 0.000000 0.000102 0.000000
122 H 4 X -0.000055 0.000000 0.000000 0.000000 0.000000
123 H 4 Y 0.000000 0.000000 -0.000000 0.000000 0.000000
124 H 4 Z 0.000019 0.000000 0.000000 -0.000000 0.000000
125 H 4 S -0.004390 -0.002079 0.000000 -0.000955 0.000000
126 H 4 X -0.000128 0.000034 0.000000 -0.000034 0.000000
127 H 4 Y 0.000000 0.000000 0.000021 0.000000 0.000010
128 H 4 Z 0.000079 -0.000008 0.000000 -0.000001 0.000000
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131 C 5 S -0.000280 0.000000 0.000000 0.000000 0.000000
132 C 5 X 0.000000 -0.000000 0.000000 -0.000004 0.000000
133 C 5 Y 0.000000 0.000000 0.000000 0.000000 -0.000004
134 C 5 Z 0.000169 0.000000 0.000000 0.000000 0.000000
135 C 5 X 0.000000 0.000004 0.000000 -0.000008 0.000000
136 C 5 Y 0.000000 0.000000 -0.000004 0.000000 -0.000008
137 C 5 Z 0.000385 0.000000 0.000000 0.000000 0.000000
138 C 5 XX -0.000039 0.000000 0.000000 0.000000 0.000000
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145 C 5 X 0.000000 -0.000099 0.000000 -0.000458 0.000000
146 C 5 Y 0.000000 0.000000 0.000099 0.000000 -0.000458
147 C 5 Z -0.000343 0.000000 0.000000 0.000000 0.000000
148 C 5 XX 0.000002 0.000002 0.000000 -0.000003 0.000000
149 C 5 YY 0.000002 -0.000002 0.000000 0.000003 0.000000
150 C 5 ZZ -0.000005 0.000000 0.000000 0.000000 0.000000
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152 C 5 XZ 0.000000 -0.000006 0.000000 0.000012 0.000000
153 C 5 YZ 0.000000 0.000000 0.000006 0.000000 0.000012
154 N 6 S 0.000008 0.000000 0.000000 0.000000 0.000000
155 N 6 S 0.000185 0.000000 0.000000 0.000000 0.000000
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157 N 6 X 0.000000 -0.000000 0.000000 -0.000000 0.000000
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159 N 6 Z -0.000097 0.000000 0.000000 0.000000 0.000000
160 N 6 X 0.000000 0.000002 0.000000 -0.000010 0.000000
161 N 6 Y 0.000000 0.000000 -0.000002 0.000000 -0.000010
162 N 6 Z 0.000012 0.000000 0.000000 0.000000 0.000000
163 N 6 XX -0.000006 0.000000 0.000000 -0.000000 0.000000
164 N 6 YY -0.000006 -0.000000 0.000000 0.000000 0.000000
165 N 6 ZZ 0.000011 0.000000 0.000000 0.000000 0.000000
166 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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168 N 6 YZ 0.000000 0.000000 -0.000000 0.000000 0.000001
169 N 6 S -0.000098 0.000000 0.000000 0.000000 0.000000
170 N 6 X 0.000000 0.000022 0.000000 0.000106 0.000000
171 N 6 Y 0.000000 0.000000 -0.000022 0.000000 0.000106
172 N 6 Z 0.000107 0.000000 0.000000 0.000000 0.000000
173 N 6 XX 0.000006 -0.000001 0.000000 0.000001 0.000000
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175 N 6 ZZ -0.000011 0.000000 0.000000 0.000000 0.000000
176 N 6 XY 0.000000 0.000000 -0.000001 0.000000 -0.000001
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178 N 6 YZ 0.000000 0.000000 0.000001 0.000000 -0.000001
21 22 23 24 25
-0.0856 -0.2241 -0.1726 -0.1726 -0.2025
A1 A1 E E A1
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2 C 1 S 0.000148 -0.004370 0.000000 0.000000 0.003109
3 C 1 S 0.000384 -0.005837 0.000000 0.000000 0.003614
4 C 1 S 0.000595 0.006158 0.000000 0.000000 0.003516
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EIGENVALUES ARE DIAGONAL OF 1E- H IN MO BASIS
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S).
11 ORBITALS ARE OCCUPIED ( 3 CORE ORBITALS).
4=A1 5=A1 6=A1 7=?E 8=E 9=A1 10=?E
11=E 12=A1 13=A1 14=E 15=E 16=A1 17=E
18=E 19=E 20=E 21=A1
----------------------
INITIAL GUESS ORBITALS
----------------------
1 2 3 4 5
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-0.0979 -0.0811 -0.0811 -0.0827 -0.0827
A1 E E E E
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117 H 3 X 0.000064 -0.000007 -0.000024 -0.000001 -0.000019
118 H 3 Y 0.000111 0.000024 -0.000020 -0.000019 -0.000023
119 H 3 Z 0.000079 0.000004 -0.000007 0.000001 0.000001
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A1 A1 E E A1
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