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qmcpack/tests/converter/test_HDF5_FeCO6/FeCO6.out

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HPM profiling is enabled with event = x1 cycles, threshold = 1600000.
******************************************************
* GAMESS VERSION = 1 MAY 2012 (R2) *
* 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) *
****************** IBM (AIX) 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, 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
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 128 PROCESSORS IN 128 NODES.
EXECUTION OF GAMESS BEGUN Tue Nov 1 00:40:38 2016
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD>! File created by the GAMESS Input Deck Generator Plugin for Avogadro
INPUT CARD> $CONTRL SCFTYP=ROHF RUNTYP=ENERGY DFTTYP=B3LYP MULT=5
INPUT CARD> ISPHER=1 EXETYP=RUN COORD=UNIQUE MAXIT=200 ICHARG=2 ECP=READ $END
INPUT CARD> $SYSTEM MEMORY=15000000 $END
INPUT CARD> $GUESS GUESS=HCORE $END
INPUT CARD> $SCF DIRSCF=.TRUE. DIIS=.TRUE. ETHRSH=1.0 SWDIIS=0.009 $END
INPUT CARD> $ECP
INPUT CARD>Fe-QMC_SC GEN 10 2
INPUT CARD>3
INPUT CARD>16.00000000 1 3.72075632
INPUT CARD>59.53210107 3 3.92321272
INPUT CARD>-68.75847841 2 3.89595440
INPUT CARD>1
INPUT CARD>112.92561163 2 10.42343546
INPUT CARD>1
INPUT CARD>52.55882759 2 8.41664076
INPUT CARD>C-QMC GEN 2 1
INPUT CARD>3
INPUT CARD>4.00000000 1 8.35973821
INPUT CARD>33.43895285 3 4.48361888
INPUT CARD>-19.17537323 2 3.93831258
INPUT CARD>1
INPUT CARD>22.55164191 2 5.02991637
INPUT CARD>O-QMC GEN 2 1
INPUT CARD>3
INPUT CARD>6.00000000 1 9.29793903
INPUT CARD>55.78763416 3 8.86492204
INPUT CARD>-38.81978498 2 8.62925665
INPUT CARD>1
INPUT CARD>38.41914135 2 8.71924452
INPUT CARD>C-QMC
INPUT CARD>O-QMC
INPUT CARD>C-QMC
INPUT CARD>O-QMC
INPUT CARD>C-QMC
INPUT CARD>O-QMC
INPUT CARD>C-QMC
INPUT CARD>O-QMC
INPUT CARD>C-QMC
INPUT CARD>O-QMC
INPUT CARD> $END
INPUT CARD> $DATA
INPUT CARD>Title
INPUT CARD>C1
INPUT CARD>Fe 26.0 0.00000 0.00000 0.00000
INPUT CARD>s 8 1.00
INPUT CARD> 1 25.882657 -0.010318
INPUT CARD> 2 14.037755 0.230364
INPUT CARD> 3 9.007794 -0.566551
INPUT CARD> 4 2.068350 0.544437
15000000 WORDS OF MEMORY AVAILABLE
RUN TITLE
---------
Title
THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS 0
*** WARNING! ATOM 1 SHELL 1 TYPE S HAS NORMALIZATION 1.00005392
*** WARNING! ATOM 1 SHELL 2 TYPE S HAS NORMALIZATION 1.00788932
*** WARNING! ATOM 1 SHELL 3 TYPE S HAS NORMALIZATION .96206202
*** WARNING! ATOM 1 SHELL 4 TYPE S HAS NORMALIZATION 1.02674089
*** WARNING! ATOM 1 SHELL 6 TYPE P HAS NORMALIZATION 1.00000989
*** WARNING! ATOM 1 SHELL 7 TYPE P HAS NORMALIZATION 1.46509539
*** WARNING! ATOM 1 SHELL 8 TYPE P HAS NORMALIZATION 1.08533094
*** WARNING! ATOM 1 SHELL 9 TYPE P HAS NORMALIZATION .73839781
*** WARNING! ATOM 1 SHELL 11 TYPE D HAS NORMALIZATION 1.00052324
*** WARNING! ATOM 1 SHELL 12 TYPE D HAS NORMALIZATION 1.01554479
*** WARNING! ATOM 1 SHELL 13 TYPE D HAS NORMALIZATION 1.04739939
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
FE 26.0 .0000000000 .0000000000 .0000000000
C 6.0 .0000000000 -.0136438216 4.4230737496
O 8.0 -.0000566918 -.0785370120 6.5288521095
C 6.0 4.3520200525 -.0000188973 -.0000188973
O 8.0 6.4595558575 -.0000377945 -.0000377945
C 6.0 -4.3520200525 .0000188973 .0000188973
O 8.0 -6.4595369603 .0000377945 .0000377945
C 6.0 .0000000000 .0136438216 -4.4230737496
O 8.0 .0000566918 .0785370120 -6.5288521095
C 6.0 .0000000000 -4.4162707360 .0124343970
O 8.0 .0000377945 -6.5221057877 .0779134025
C 6.0 .0000000000 4.4162707360 -.0124343970
O 8.0 -.0000566918 6.5221057877 -.0779134025
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 FE 2 C 3 O 4 C 5 O
1 FE .0000000 2.3406011 * 3.4551700 2.3029900 * 3.4182500
2 C 2.3406011 * .0000000 1.1148590 * 3.2836296 4.1428179
3 O 3.4551700 1.1148590 * .0000000 4.1523691 4.8603471
4 C 2.3029900 * 3.2836296 4.1523691 .0000000 1.1152600 *
5 O 3.4182500 4.1428179 4.8603471 1.1152600 * .0000000
6 C 2.3029900 * 3.2836154 4.1523193 4.6059800 5.7212400
7 O 3.4182400 4.1427871 4.8602698 5.7212300 6.8364900
8 C 2.3406011 * 4.6812023 5.7957153 3.2836154 4.1427954
9 O 3.4551700 5.7957153 6.9103399 4.1523193 4.8602768
10 C 2.3369993 * 3.2977918 4.1424688 3.2810489 4.1407615
11 O 3.4515963 4.1411457 4.8249298 4.1493517 4.8577440
12 C 2.3369993 * 3.3173073 4.1999384 3.2810631 4.1407840
13 O 3.4515963 4.1993777 4.9420123 4.1493959 4.8578073
6 C 7 O 8 C 9 O 10 C
1 FE 2.3029900 * 3.4182400 2.3406011 * 3.4551700 2.3369993 *
2 C 3.2836154 4.1427871 4.6812023 5.7957153 3.2977918
3 O 4.1523193 4.8602698 5.7957153 6.9103399 4.1424688
4 C 4.6059800 5.7212300 3.2836154 4.1523193 3.2810489
5 O 5.7212400 6.8364900 4.1427954 4.8602768 4.1407615
6 C .0000000 1.1152500 * 3.2836296 4.1523691 3.2810631
7 O 1.1152500 * .0000000 4.1428096 4.8603401 4.1407757
8 C 3.2836296 4.1428096 .0000000 1.1148590 * 3.3173073
9 O 4.1523691 4.8603401 1.1148590 * .0000000 4.1999384
10 C 3.2810631 4.1407757 3.3173073 4.1999384 .0000000
11 O 4.1493903 4.8577932 4.1993777 4.9420123 1.1148986 *
12 C 3.2810489 4.1407532 3.2977918 4.1424688 4.6739985
13 O 4.1493461 4.8577299 4.1411457 4.8249298 5.7885374
11 O 12 C 13 O
1 FE 3.4515963 2.3369993 * 3.4515963
2 C 4.1411457 3.3173073 4.1993777
3 O 4.8249298 4.1999384 4.9420123
4 C 4.1493517 3.2810631 4.1493959
5 O 4.8577440 4.1407840 4.8578073
6 C 4.1493903 3.2810489 4.1493461
7 O 4.8577932 4.1407532 4.8577299
8 C 4.1993777 3.2977918 4.1411457
9 O 4.9420123 4.1424688 4.8249298
10 C 1.1148986 * 4.6739985 5.7885374
11 O .0000000 5.7885374 6.9031925
12 C 5.7885374 .0000000 1.1148986 *
13 O 6.9031925 1.1148986 * .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)
FE
1 S 1 25.8826570 -.010318556313
1 S 2 14.0377550 .230376420486
1 S 3 9.0077940 -.566581546607
1 S 4 2.0683500 .544466354292
1 S 5 .9934980 .540030115117
1 S 6 .4711510 .143122716300
1 S 7 .1024890 .007386398229
1 S 8 .0369020 .001869100770
2 S 9 25.8826570 .000343690259
2 S 10 14.0377550 -.048021894600
2 S 11 9.0077940 .137541616222
2 S 12 2.0683500 -.154580993087
2 S 13 .9934980 -.290831503089
2 S 14 .4711510 -.044560802670
2 S 15 .1024890 .710328141148
2 S 16 .0369020 .418684279266
3 S 17 25.8826570 -.029792174671
3 S 18 14.0377550 -.032894824695
3 S 19 9.0077940 .368895948340
3 S 20 2.0683500 -1.211420803045
3 S 21 .9934980 -.095160440895
3 S 22 .4711510 1.149010877542
3 S 23 .1024890 .533967512333
3 S 24 .0369020 -1.036682439844
4 S 25 25.8826570 .441465725954
4 S 26 14.0377550 -1.834317772273
4 S 27 9.0077940 1.522288136312
4 S 28 2.0683500 2.755776649246
4 S 29 .9934980 -6.317013043468
4 S 30 .4711510 4.935154311833
4 S 31 .1024890 -2.191918275787
4 S 32 .0369020 .827273881873
5 S 33 .0175000 1.000000000000
6 P 34 16.6593890 .007223071419
6 P 35 10.4506530 -.070315695256
6 P 36 4.1832890 .229163265883
6 P 37 2.1179620 .393202887846
6 P 38 1.0644940 .361599575364
6 P 39 .5147430 .154140524085
6 P 40 .2104420 .016498163128
7 P 41 16.6593890 -.008145930393
7 P 42 10.4506530 .093042348119
7 P 43 4.1832890 -.405766960061
7 P 44 2.1179620 -.470997402308
7 P 45 1.0644940 -.007044178656
7 P 46 .5147430 .484701904627
7 P 47 .2104420 .523178239876
8 P 48 16.6593890 .008883433754
8 P 49 10.4506530 -.136044062816
8 P 50 4.1832890 .713264299915
8 P 51 2.1179620 .549077605794
8 P 52 1.0644940 -.839782413060
8 P 53 .5147430 -.643361389986
8 P 54 .2104420 .201128103366
9 P 55 16.6593890 .027714284892
9 P 56 10.4506530 .066311815061
9 P 57 4.1832890 -1.158986982737
9 P 58 2.1179620 .817303735098
9 P 59 1.0644940 .833767052604
9 P 60 .5147430 -.862447161827
9 P 61 .2104420 -.587394717103
10 P 62 .1050000 1.000000000000
11 D 63 10.2324130 .081633691350
11 D 64 4.8411510 .263327710488
11 D 65 2.0398270 .343035394609
11 D 66 .8405650 .338503024350
11 D 67 .3284850 .240855958607
11 D 68 .1169260 .088421240983
12 D 69 10.2324130 -.087844624524
12 D 70 4.8411510 -.345019156607
12 D 71 2.0398270 -.333994402343
12 D 72 .8405650 .132046211604
12 D 73 .3284850 .502634754988
12 D 74 .1169260 .371621352438
13 D 75 10.2324130 -.106231435919
13 D 76 4.8411510 -.574490187236
13 D 77 2.0398270 -.002190112128
13 D 78 .8405650 .867725357976
13 D 79 .3284850 -.092386910758
13 D 80 .1169260 -.618969049811
14 D 81 .0580000 1.000000000000
15 F 82 1.3404070 1.000000000000
16 F 83 4.5024100 1.000000000000
17 G 84 3.5995620 1.000000000000
C
18 S 85 .0513440 .013990987871
18 S 86 .1026190 .169851852753
18 S 87 .2051000 .397528655377
18 S 88 .4099240 .380368670253
18 S 89 .8192970 .180112843858
18 S 90 1.6374940 -.033511970948
18 S 91 3.2727910 -.121498894671
18 S 92 6.5411870 .015175986844
18 S 93 13.0735940 -.000704999389
19 S 94 .9215520 1.000000000000
20 S 95 .1328000 1.000000000000
21 P 96 .0292810 .001787000047
21 P 97 .0585470 .050426001336
21 P 98 .1170630 .191634005079
21 P 99 .2340640 .302667008021
21 P 100 .4680030 .289868007682
21 P 101 .9357570 .210979005591
21 P 102 1.8710160 .112024002969
21 P 103 3.7410350 .054425001442
21 P 104 7.4800760 .021931000581
22 P 105 .1267720 1.000000000000
23 P 106 .3767420 1.000000000000
24 D 107 .3294860 1.000000000000
25 D 108 1.1416110 1.000000000000
26 F 109 .7734850 1.000000000000
O
27 S 110 .1253460 .055740958894
27 S 111 .2680220 .304847775189
27 S 112 .5730980 .453751665379
27 S 113 1.2254290 .295925781768
27 S 114 2.6202770 .019566985570
27 S 115 5.6028180 -.128626905144
27 S 116 11.9802450 .012023991133
27 S 117 25.6168010 .000406999700
27 S 118 54.7752160 -.000075999944
28 S 119 1.6866330 1.000000000000
29 S 120 .2379970 1.000000000000
30 P 121 .0835980 .044957980603
30 P 122 .1670170 .150174935208
30 P 123 .3336730 .255998889550
30 P 124 .6666270 .281878878385
30 P 125 1.3318160 .242834895230
30 P 126 2.6607610 .161133930479
30 P 127 5.3157850 .082307964489
30 P 128 10.6201080 .039898982786
30 P 129 21.2173180 .004678997981
31 P 130 .1846960 1.000000000000
32 P 131 .6006210 1.000000000000
33 D 132 .6693400 1.000000000000
34 D 133 2.4042780 1.000000000000
35 F 134 1.4231040 1.000000000000
C
36 S 135 .0513440 .013990987871
36 S 136 .1026190 .169851852753
36 S 137 .2051000 .397528655377
36 S 138 .4099240 .380368670253
36 S 139 .8192970 .180112843858
36 S 140 1.6374940 -.033511970948
36 S 141 3.2727910 -.121498894671
36 S 142 6.5411870 .015175986844
36 S 143 13.0735940 -.000704999389
37 S 144 .9215520 1.000000000000
38 S 145 .1328000 1.000000000000
39 P 146 .0292810 .001787000047
39 P 147 .0585470 .050426001336
39 P 148 .1170630 .191634005079
39 P 149 .2340640 .302667008021
39 P 150 .4680030 .289868007682
39 P 151 .9357570 .210979005591
39 P 152 1.8710160 .112024002969
39 P 153 3.7410350 .054425001442
39 P 154 7.4800760 .021931000581
40 P 155 .1267720 1.000000000000
41 P 156 .3767420 1.000000000000
42 D 157 .3294860 1.000000000000
43 D 158 1.1416110 1.000000000000
44 F 159 .7734850 1.000000000000
O
45 S 160 .1253460 .055740958894
45 S 161 .2680220 .304847775189
45 S 162 .5730980 .453751665379
45 S 163 1.2254290 .295925781768
45 S 164 2.6202770 .019566985570
45 S 165 5.6028180 -.128626905144
45 S 166 11.9802450 .012023991133
45 S 167 25.6168010 .000406999700
45 S 168 54.7752160 -.000075999944
46 S 169 1.6866330 1.000000000000
47 S 170 .2379970 1.000000000000
48 P 171 .0835980 .044957980603
48 P 172 .1670170 .150174935208
48 P 173 .3336730 .255998889550
48 P 174 .6666270 .281878878385
48 P 175 1.3318160 .242834895230
48 P 176 2.6607610 .161133930479
48 P 177 5.3157850 .082307964489
48 P 178 10.6201080 .039898982786
48 P 179 21.2173180 .004678997981
49 P 180 .1846960 1.000000000000
50 P 181 .6006210 1.000000000000
51 D 182 .6693400 1.000000000000
52 D 183 2.4042780 1.000000000000
53 F 184 1.4231040 1.000000000000
C
54 S 185 .0513440 .013990987871
54 S 186 .1026190 .169851852753
54 S 187 .2051000 .397528655377
54 S 188 .4099240 .380368670253
54 S 189 .8192970 .180112843858
54 S 190 1.6374940 -.033511970948
54 S 191 3.2727910 -.121498894671
54 S 192 6.5411870 .015175986844
54 S 193 13.0735940 -.000704999389
55 S 194 .9215520 1.000000000000
56 S 195 .1328000 1.000000000000
57 P 196 .0292810 .001787000047
57 P 197 .0585470 .050426001336
57 P 198 .1170630 .191634005079
57 P 199 .2340640 .302667008021
57 P 200 .4680030 .289868007682
57 P 201 .9357570 .210979005591
57 P 202 1.8710160 .112024002969
57 P 203 3.7410350 .054425001442
57 P 204 7.4800760 .021931000581
58 P 205 .1267720 1.000000000000
59 P 206 .3767420 1.000000000000
60 D 207 .3294860 1.000000000000
61 D 208 1.1416110 1.000000000000
62 F 209 .7734850 1.000000000000
O
63 S 210 .1253460 .055740958894
63 S 211 .2680220 .304847775189
63 S 212 .5730980 .453751665379
63 S 213 1.2254290 .295925781768
63 S 214 2.6202770 .019566985570
63 S 215 5.6028180 -.128626905144
63 S 216 11.9802450 .012023991133
63 S 217 25.6168010 .000406999700
63 S 218 54.7752160 -.000075999944
64 S 219 1.6866330 1.000000000000
65 S 220 .2379970 1.000000000000
66 P 221 .0835980 .044957980603
66 P 222 .1670170 .150174935208
66 P 223 .3336730 .255998889550
66 P 224 .6666270 .281878878385
66 P 225 1.3318160 .242834895230
66 P 226 2.6607610 .161133930479
66 P 227 5.3157850 .082307964489
66 P 228 10.6201080 .039898982786
66 P 229 21.2173180 .004678997981
67 P 230 .1846960 1.000000000000
68 P 231 .6006210 1.000000000000
69 D 232 .6693400 1.000000000000
70 D 233 2.4042780 1.000000000000
71 F 234 1.4231040 1.000000000000
C
72 S 235 .0513440 .013990987871
72 S 236 .1026190 .169851852753
72 S 237 .2051000 .397528655377
72 S 238 .4099240 .380368670253
72 S 239 .8192970 .180112843858
72 S 240 1.6374940 -.033511970948
72 S 241 3.2727910 -.121498894671
72 S 242 6.5411870 .015175986844
72 S 243 13.0735940 -.000704999389
73 S 244 .9215520 1.000000000000
74 S 245 .1328000 1.000000000000
75 P 246 .0292810 .001787000047
75 P 247 .0585470 .050426001336
75 P 248 .1170630 .191634005079
75 P 249 .2340640 .302667008021
75 P 250 .4680030 .289868007682
75 P 251 .9357570 .210979005591
75 P 252 1.8710160 .112024002969
75 P 253 3.7410350 .054425001442
75 P 254 7.4800760 .021931000581
76 P 255 .1267720 1.000000000000
77 P 256 .3767420 1.000000000000
78 D 257 .3294860 1.000000000000
79 D 258 1.1416110 1.000000000000
80 F 259 .7734850 1.000000000000
O
81 S 260 .1253460 .055740958894
81 S 261 .2680220 .304847775189
81 S 262 .5730980 .453751665379
81 S 263 1.2254290 .295925781768
81 S 264 2.6202770 .019566985570
81 S 265 5.6028180 -.128626905144
81 S 266 11.9802450 .012023991133
81 S 267 25.6168010 .000406999700
81 S 268 54.7752160 -.000075999944
82 S 269 1.6866330 1.000000000000
83 S 270 .2379970 1.000000000000
84 P 271 .0835980 .044957980603
84 P 272 .1670170 .150174935208
84 P 273 .3336730 .255998889550
84 P 274 .6666270 .281878878385
84 P 275 1.3318160 .242834895230
84 P 276 2.6607610 .161133930479
84 P 277 5.3157850 .082307964489
84 P 278 10.6201080 .039898982786
84 P 279 21.2173180 .004678997981
85 P 280 .1846960 1.000000000000
86 P 281 .6006210 1.000000000000
87 D 282 .6693400 1.000000000000
88 D 283 2.4042780 1.000000000000
89 F 284 1.4231040 1.000000000000
C
90 S 285 .0513440 .013990987871
90 S 286 .1026190 .169851852753
90 S 287 .2051000 .397528655377
90 S 288 .4099240 .380368670253
90 S 289 .8192970 .180112843858
90 S 290 1.6374940 -.033511970948
90 S 291 3.2727910 -.121498894671
90 S 292 6.5411870 .015175986844
90 S 293 13.0735940 -.000704999389
91 S 294 .9215520 1.000000000000
92 S 295 .1328000 1.000000000000
93 P 296 .0292810 .001787000047
93 P 297 .0585470 .050426001336
93 P 298 .1170630 .191634005079
93 P 299 .2340640 .302667008021
93 P 300 .4680030 .289868007682
93 P 301 .9357570 .210979005591
93 P 302 1.8710160 .112024002969
93 P 303 3.7410350 .054425001442
93 P 304 7.4800760 .021931000581
94 P 305 .1267720 1.000000000000
95 P 306 .3767420 1.000000000000
96 D 307 .3294860 1.000000000000
97 D 308 1.1416110 1.000000000000
98 F 309 .7734850 1.000000000000
O
99 S 310 .1253460 .055740958894
99 S 311 .2680220 .304847775189
99 S 312 .5730980 .453751665379
99 S 313 1.2254290 .295925781768
99 S 314 2.6202770 .019566985570
99 S 315 5.6028180 -.128626905144
99 S 316 11.9802450 .012023991133
99 S 317 25.6168010 .000406999700
99 S 318 54.7752160 -.000075999944
100 S 319 1.6866330 1.000000000000
101 S 320 .2379970 1.000000000000
102 P 321 .0835980 .044957980603
102 P 322 .1670170 .150174935208
102 P 323 .3336730 .255998889550
102 P 324 .6666270 .281878878385
102 P 325 1.3318160 .242834895230
102 P 326 2.6607610 .161133930479
102 P 327 5.3157850 .082307964489
102 P 328 10.6201080 .039898982786
102 P 329 21.2173180 .004678997981
103 P 330 .1846960 1.000000000000
104 P 331 .6006210 1.000000000000
105 D 332 .6693400 1.000000000000
106 D 333 2.4042780 1.000000000000
107 F 334 1.4231040 1.000000000000
C
108 S 335 .0513440 .013990987871
108 S 336 .1026190 .169851852753
108 S 337 .2051000 .397528655377
108 S 338 .4099240 .380368670253
108 S 339 .8192970 .180112843858
108 S 340 1.6374940 -.033511970948
108 S 341 3.2727910 -.121498894671
108 S 342 6.5411870 .015175986844
108 S 343 13.0735940 -.000704999389
109 S 344 .9215520 1.000000000000
110 S 345 .1328000 1.000000000000
111 P 346 .0292810 .001787000047
111 P 347 .0585470 .050426001336
111 P 348 .1170630 .191634005079
111 P 349 .2340640 .302667008021
111 P 350 .4680030 .289868007682
111 P 351 .9357570 .210979005591
111 P 352 1.8710160 .112024002969
111 P 353 3.7410350 .054425001442
111 P 354 7.4800760 .021931000581
112 P 355 .1267720 1.000000000000
113 P 356 .3767420 1.000000000000
114 D 357 .3294860 1.000000000000
115 D 358 1.1416110 1.000000000000
116 F 359 .7734850 1.000000000000
O
117 S 360 .1253460 .055740958894
117 S 361 .2680220 .304847775189
117 S 362 .5730980 .453751665379
117 S 363 1.2254290 .295925781768
117 S 364 2.6202770 .019566985570
117 S 365 5.6028180 -.128626905144
117 S 366 11.9802450 .012023991133
117 S 367 25.6168010 .000406999700
117 S 368 54.7752160 -.000075999944
118 S 369 1.6866330 1.000000000000
119 S 370 .2379970 1.000000000000
120 P 371 .0835980 .044957980603
120 P 372 .1670170 .150174935208
120 P 373 .3336730 .255998889550
120 P 374 .6666270 .281878878385
120 P 375 1.3318160 .242834895230
120 P 376 2.6607610 .161133930479
120 P 377 5.3157850 .082307964489
120 P 378 10.6201080 .039898982786
120 P 379 21.2173180 .004678997981
121 P 380 .1846960 1.000000000000
122 P 381 .6006210 1.000000000000
123 D 382 .6693400 1.000000000000
124 D 383 2.4042780 1.000000000000
125 F 384 1.4231040 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 125
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 487
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 = 108
CHARGE OF MOLECULE = 2
SPIN MULTIPLICITY = 5
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 56
NUMBER OF OCCUPIED ORBITALS (BETA ) = 52
TOTAL NUMBER OF ATOMS = 13
THE NUCLEAR REPULSION ENERGY IS 894.6307534659
NOTE THIS RUN IS USING CORE POTENTIALS, AND THE NUMBER OF ELECTRONS,
OCCUPIED ORBITALS, AND NUCLEAR REPULSION ENERGY WILL BE ADJUSTED BELOW
AFTER REMOVAL OF THE CORE CHARGES.
LEBEDEV GRID-BASED DFT OPTIONS
------------------------------
DFTTYP=B3LYP
NRAD = 96 NLEB = 302
NRAD0 = 24 NLEB0 = 110
SWOFF = 5.00E-03 (PURE SCF -> DFT)
SWITCH= 3.00E-04 (COARSE -> TIGHT GRID)
THRESH= 0.00E+00 GTHRE= 1.00E+00
GRIMME'S EMPIRICAL DISPERSION CORRECTION= F
$CONTRL OPTIONS
---------------
SCFTYP=ROHF RUNTYP=ENERGY EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
DFTTYP=B3LYP TDDFT =NONE
MULT = 5 ICHARG= 2 NZVAR = 0 COORD =UNIQUE
PP =READ 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 = 20 ICUT = 9
INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
$SYSTEM OPTIONS
---------------
REPLICATED MEMORY= 15000000 WORDS (ON EVERY NODE).
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
MEMDDI DISTRIBUTED OVER 128 PROCESSORS IS 0 WORDS/PROCESSOR.
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 15000000 WORDS.
TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
PARALL= T BALTYP= SLB KDIAG= 0 COREFL= F
MXSEQ2= 300 MXSEQ3= 150
--------------
ECP POTENTIALS
--------------
PARAMETERS FOR "FE-QMC_S" ON ATOM 1 WITH ZCORE 10 AND LMAX 2 ARE
FOR L= 2 COEFF N ZETA
1 16.00000 1 3.72076
2 59.53210 3 3.92321
3 -68.75848 2 3.89595
FOR L= 0 COEFF N ZETA
1 112.92561 2 10.42344
FOR L= 1 COEFF N ZETA
1 52.55883 2 8.41664
PARAMETERS FOR "C-QMC " ON ATOM 2 WITH ZCORE 2 AND LMAX 1 ARE
FOR L= 1 COEFF N ZETA
1 4.00000 1 8.35974
2 33.43895 3 4.48362
3 -19.17537 2 3.93831
FOR L= 0 COEFF N ZETA
1 22.55164 2 5.02992
PARAMETERS FOR "O-QMC " ON ATOM 3 WITH ZCORE 2 AND LMAX 1 ARE
FOR L= 1 COEFF N ZETA
1 6.00000 1 9.29794
2 55.78763 3 8.86492
3 -38.81978 2 8.62926
FOR L= 0 COEFF N ZETA
1 38.41914 2 8.71924
PARAMETERS FOR "C-QMC " ON ATOM 4 ARE THE SAME AS ATOM 2
PARAMETERS FOR "O-QMC " ON ATOM 5 ARE THE SAME AS ATOM 3
PARAMETERS FOR "C-QMC " ON ATOM 6 ARE THE SAME AS ATOM 2
PARAMETERS FOR "O-QMC " ON ATOM 7 ARE THE SAME AS ATOM 3
PARAMETERS FOR "C-QMC " ON ATOM 8 ARE THE SAME AS ATOM 2
PARAMETERS FOR "O-QMC " ON ATOM 9 ARE THE SAME AS ATOM 3
PARAMETERS FOR "C-QMC " ON ATOM 10 ARE THE SAME AS ATOM 2
PARAMETERS FOR "O-QMC " ON ATOM 11 ARE THE SAME AS ATOM 3
PARAMETERS FOR "C-QMC " ON ATOM 12 ARE THE SAME AS ATOM 2
PARAMETERS FOR "O-QMC " ON ATOM 13 ARE THE SAME AS ATOM 3
THE ECP RUN REMOVES 34 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS.
NUMBER OF ELECTRONS KEPT IN THE CALCULATION IS = 74
NUMBER OF OCCUPIED ORBITALS (ALPHA) KEPT IS = 39
NUMBER OF OCCUPIED ORBITALS (BETA ) KEPT IS = 35
THE ADJUSTED NUCLEAR REPULSION ENERGY= 422.4303659912
ECP ANGULAR INTS......... .14 SECONDS
----------------
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
DIIS IN EFFECT
ORBITAL PRINTING OPTION: NPREO= 1 487 2 1
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0
CUTOFF = 1.0E-09 MPTRAN = 0
DIRTRF = T AOINTS =DUP
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= T
------------------------------------------
THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
------------------------------------------
-- 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 411
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 411
..... DONE SETTING UP THE RUN .....
CPU 0: STEP CPU TIME= 1.14 TOTAL CPU TIME= 1.2 ( .0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 121.00%
********************
1 ELECTRON INTEGRALS
********************
TIME TO DO ORDINARY INTEGRALS= .11
TIME TO DO ECP INTEGRALS= .39
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= .52 TOTAL CPU TIME= 1.7 ( .0 MIN)
TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 86.50%
-------------
GUESS OPTIONS
-------------
GUESS =HCORE NORB = 0 NORDER= 0
MIX = F PRTMO = F PUNMO = F
TOLZ = 1.0E-08 TOLE = 1.0E-05
SYMDEN= F PURIFY= F
INITIAL GUESS ORBITALS GENERATED BY HCORE ROUTINE.
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
NUMBER OF CARTESIAN ATOMIC ORBITALS= 487
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 76
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
TOTAL NUMBER OF MOS IN VARIATION SPACE= 411
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S).
39 ORBITALS ARE OCCUPIED ( 4 CORE ORBITALS).
5=A 6=A 7=A 8=A 9=A 10=A 11=A
12=A 13=A 14=A 15=A 16=A 17=A 18=A
19=A 20=A 21=A 22=A 23=A 24=A 25=A
26=A 27=A 28=A 29=A 30=A 31=A 32=A
33=A 34=A 35=A 36=A 37=A 38=A 39=A
40=A 41=A 42=A 43=A 44=A 45=A 46=A
47=A 48=A 49=A
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S).
35 ORBITALS ARE OCCUPIED ( 4 CORE ORBITALS).
5=A 6=A 7=A 8=A 9=A 10=A 11=A
12=A 13=A 14=A 15=A 16=A 17=A 18=A
19=A 20=A 21=A 22=A 23=A 24=A 25=A
26=A 27=A 28=A 29=A 30=A 31=A 32=A
33=A 34=A 35=A 36=A 37=A 38=A 39=A
40=A 41=A 42=A 43=A 44=A 45=A
...... END OF INITIAL ORBITAL SELECTION ......
CPU 0: STEP CPU TIME= 1.10 TOTAL CPU TIME= 2.8 ( .0 MIN)
TOTAL WALL CLOCK TIME= 3.0 SECONDS, CPU UTILIZATION IS 94.33%
----------------------
AO INTEGRAL TECHNOLOGY
----------------------
S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).
--------------------
2 ELECTRON INTEGRALS
--------------------
DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK.
DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= .14 TOTAL CPU TIME= 3.0 ( .0 MIN)
TOTAL WALL CLOCK TIME= 3.0 SECONDS, CPU UTILIZATION IS 99.00%
---------------------------
RO-B3LYP SCF CALCULATION
---------------------------
NUCLEAR ENERGY = 422.4303659912
MAXIT =200 NPUNCH= 2 MULT= 5
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T SOSCF=T
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
ROHF CANONICALIZATION PARAMETERS
C-C O-O V-V
ALPHA -.5000 .5000 1.5000
BETA 1.5000 .5000 -.5000
SOSCF WILL OPTIMIZE 14648 ORBITAL ROTATION ANGLES. SOGTOL= 2.500E-01
MEMORY REQUIRED FOR UHF/ROHF ITERS= 2666067 WORDS.
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T
SCHWARZ INEQUALITY OVERHEAD: 102394 INTEGRALS, T= .13
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
EXCHANGE FUNCTIONAL =B88&HFX
CORRELATION FUNCTIONAL=LYP88&VWN5
DFT THRESHOLD =.106E-07
GRID CHANGE THRESHOLD =.300E-03
FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS:
SMALLEST GAUSSIAN PRIMITIVE EXPONENT= .0175000000 OF TYPE -S-
ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000
LARGEST GAUSSIAN PRIMITIVE EXPONENT= 54.7752160000 OF TYPE -S-
ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000
DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED.
NONZERO BLOCKS
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
1 0 459.9262972799 459.9262972799 10.156088469 15.757716644 2500127634 9010872
2 1 -22.5465955540 -482.4728928340 19.626994414 1.627918421 2501921337 8814723
3 2 607.3928488560 629.9394444101 19.625987846 16.150380737 2502655591 8702543
4 3 -11.0826729380 -618.4755217940 19.650747358 1.914709386 2502823536 8698126
5 0 614.0688037149 625.1514766529 19.629300720 16.178592264 2502643163 8711165
6 1 -120.1836511351 -734.2524548500 24.124402295 1.241034247 2501727436 8796035
7 2 535.9297696127 656.1134207478 24.134587343 15.970622767 2500622189 8882127
8 3 -13.8971840539 -549.8269536666 21.389280055 2.129858440 2501302337 8822209
9 4 613.4053303953 627.3025144492 21.400849727 16.176658662 2502524350 8728190
10 5 -11.0437506366 -624.4490810319 19.697139853 1.916670935 2502869588 8694107
11 0 613.7051585747 624.7489092114 19.675725768 16.177681218 2502733306 8707346
12 1 -120.1903084076 -733.8954669823 24.052213698 1.241985073 2501689902 8797718
13 2 536.2019509890 656.3922593966 24.062139438 15.971630702 2500575496 8886026
14 3 -13.7795599472 -549.9815109362 19.810082815 2.103192770 2501262051 8825718
15 4 611.4928890385 625.2724489857 19.821262931 16.167485254 2502520175 8733054
16 5 -11.0126052186 -622.5054942570 19.698912308 1.914299312 2502701488 8718370
17 0 613.6814007446 624.6940059631 19.677535594 16.177493760 2502571912 8723701
18 1 -120.0599242074 -733.7413249520 24.066568315 1.241751421 2501579988 8807202
19 2 494.8666211649 614.9265453723 24.069153564 15.817380080 2500468361 8887022
20 3 36.7911888535 -458.0754323114 12.905136768 2.083785162 2501241247 8820461
21 4 478.3304926189 441.5393037654 13.249390816 15.519881348 2501475797 8827347
22 5 63.7686568740 -414.5618357449 10.920869222 1.970165477 2501330239 8833507
23 0 466.8304955058 403.0618386318 10.331093221 15.386339887 2501150606 8853384
24 1 -85.5185503257 -552.3490458315 9.879896018 1.037136615 2500765664 8863032
25 2 443.9563567279 529.4749070536 10.101196200 15.116224020 2499776234 8961582
26 3 61.5706719478 -382.3856847801 10.692906863 1.908842679 2500017615 8967655
27 0 465.1149315307 403.5442595829 10.053681231 15.366688687 2501215493 8851055
* * * INITIATING DIIS PROCEDURE * * *
28 1 -76.0338074982 -541.1487390289 9.769982339 .904124028 2500770236 8865375
29 2 451.8258308359 527.8596383341 1.259491387 15.244680156 2500297922 8915344
30 3 418.5222848294 -33.3035460065 .158717461 13.996714949 2477267016 10105152
31 4 415.8796144363 -2.6426703931 .014667041 13.926708189 2416669042 11452528
32 5 415.8483810027 -.0312334335 .027109656 13.926140920 2249101940 13574390
33 6 415.8768527676 .0284717649 .018475524 13.927395669 2314742073 12948428
34 7 415.8899037224 .0130509548 .028693789 13.927753674 2236836238 13715068
35 8 415.9008734980 .0109697756 .009975346 13.928101151 2269186250 13543233
36 9 415.9553583127 .0544848147 .017407309 13.929620265 2207480795 13917785
37 10 415.8684070120 -.0869513007 10.074222466 13.926619867 2274314835 13269537
38 11 62.4855372848 -353.3828697271 10.074207008 1.901851866 2500058465 8969986
39 12 111.2513860210 48.7658487361 8.027181024 5.138137878 2499766820 9031147
40 13 -113.0379360170 -224.2893220379 7.669945517 3.692767533 2495303500 9321784
41 14 -153.1565681454 -40.1186321284 7.631254763 1.079585737 2495170474 9284310
42 15 -59.1125711636 94.0439969817 6.037010228 3.496448149 2498330792 9125028
43 16 -177.8923724204 -118.7798012568 2.408846243 2.630882357 2484414413 9679270
44 17 -221.9166240244 -44.0242516040 4.960877112 1.142422627 2477591974 10024160
45 18 -193.5530395199 28.3635845045 4.938487875 .907755772 2479815068 9919211
46 19 -244.8555019522 -51.3024624323 2.561015284 .806868989 2476795132 10013814
47 20 -234.5844956517 10.2710063005 2.327899681 .957695811 2458753848 10544097
48 21 -245.7961906607 -11.2116950090 1.101268892 .922272239 2455740053 10631558
49 22 -245.9523901436 -.1561994829 .769690920 .846330468 2423207621 11245807
50 23 -248.1062398145 -2.1538496709 .924335955 .709327705 2391079487 11743504
51 24 -247.8270495892 .2791902254 1.007752501 .595419531 2416355861 11426081
52 25 -249.8387125233 -2.0116629342 1.162542702 .286431876 2406568814 11609811
53 26 -250.4137820034 -.5750694801 .198858053 .068768633 2403476244 11622931
54 27 -250.5206912229 -.1069092194 .078086432 .029653837 2363176361 12226487
55 28 -250.5308642176 -.0101729948 .040044344 .020580261 2298276176 12956990
56 29 -250.5340112877 -.0031470701 .023759398 .008539303 2252948143 13443098
57 30 -250.5347463471 -.0007350594 .013641304 .006131647 2180832955 14123023
58 31 -250.5349905360 -.0002441889 .007309471 .002611050 2128868780 14572949
SWDIIS THRESHOLD HAS BEEN REACHED: SWITCHING DIIS OFF.
---------------START SECOND ORDER SCF---------------
59 32 -250.5350642257 -.0000736897 .005933361 .002136512 2038572228 15401005
60 33 -250.5350648517 -.0000006260 .003117162 .002856111 1996598867 15850940
CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON.
---------------START SECOND ORDER SCF---------------
61 34 -253.5491980390 -3.0141331873 .100239561 .045568933 2453609982 10608949
62 35 -253.6214314329 -.0722333939 .053913924 .014365322 2398498724 11664162
63 36 -253.6236996940 -.0022682611 .020287839 .020648344 2346878173 12373114
64 37 -253.6275616037 -.0038619097 .013812553 .003317266 2243494344 13491300
65 38 -253.6275844499 -.0000228462 .007690018 .003137243 2199112289 14080586
66 39 -253.6278801753 -.0002957254 .002290047 .000893906 2053434166 15208311
67 40 -253.6278905758 -.0000104005 .002041241 .000279129 1930297058 16449469
68 41 -253.6278932523 -.0000026765 .000938798 .000136340 1877348356 16816685
69 42 -253.6278936288 -.0000003765 .007936356 .000137025 1643423977 18553847
70 43 -253.6278951031 -.0000014743 .013418953 .000166394 1930280786 16324887
71 44 -253.6278968304 -.0000017273 .046653268 .000268507 1931474900 16444606
72 45 -253.6279017302 -.0000048998 .103981648 .000508025 2052193588 15469680
73 46 -253.6279072039 -.0000054736 .050193769 .001600245 2129359797 14836352
74 47 -253.6279368018 -.0000295980 .168839267 .001467040 2045957013 15591440
75 48 -253.6280333436 -.0000965418 .157654367 .002144135 2205900212 14004457
76 49 -253.6280066238 .0000267198 .077017635 .005916658 2144779624 14712405
77 50 -253.6280516471 -.0000450233 .026169559 .001649384 2077191739 15415495
78 51 -253.6280655466 -.0000138995 .058968671 .000424143 1991420852 15920560
79 52 -253.6280741491 -.0000086025 .011488884 .000907850 2065059931 15364050
80 53 -253.6280782692 -.0000041201 .016268744 .000321728 1884479757 16895685
81 54 -253.6280814307 -.0000031615 .031732442 .000196382 1901377042 16829070
82 55 -253.6280839867 -.0000025560 .032899085 .000330212 1971177617 16293830
83 56 -253.6280857241 -.0000017374 .007183467 .000304777 1970865126 16288969
84 57 -253.6280889108 -.0000031867 .012527301 .000806976 1834934823 17256452
85 58 -253.6280941313 -.0000052205 .028623506 .000719550 1870675851 17095785
86 59 -253.6280978227 -.0000036915 .046199033 .000578273 1955724264 16409020
87 60 -253.6281007059 -.0000028831 .026931666 .000346480 2010884551 15948646
88 61 -253.6281029397 -.0000022339 .056604150 .000342731 1941979378 16542066
89 62 -253.6281064408 -.0000035010 .009926223 .000559791 2037384317 15730480
90 63 -253.6281082465 -.0000018057 .002643462 .000209716 1859642631 17082589
91 64 -253.6281087916 -.0000005451 .000238288 .000058565 1737580150 17923703
DFT CODE IS SWITCHING BACK TO THE FINE GRID
---------------START SECOND ORDER SCF---------------
92 65 -253.5578228041 .0702859875 .039986322 .011499798 2452926703 10601792
93 66 -253.5605554276 -.0027326235 .006577928 .001514650 2355439059 12338613
94 67 -253.5606304259 -.0000749983 .002539714 .001296358 2227161231 13785367
95 68 -253.5606547459 -.0000243200 .001640674 .000682775 2025417632 15507746
96 69 -253.5606607025 -.0000059566 .001137487 .000306861 2089087213 15064498
97 70 -253.5606621550 -.0000014525 .000455690 .000150935 1811762147 17245210
98 71 -253.5606630136 -.0000008586 .000154872 .000020704 1873337526 16802787
99 72 -253.5606630337 -.0000000201 .000245231 .000017491 1643253004 18739087
100 73 -253.5606630442 -.0000000106 .000572024 .000017096 1544213670 19498131
101 74 -253.5606630562 -.0000000120 .001196998 .000016130 1513011949 19761680
102 75 -253.5606630783 -.0000000221 .003604490 .000032075 1523961738 19751698
103 76 -253.5606631432 -.0000000648 .005828248 .000056168 1668146793 18699637
104 77 -253.5606632738 -.0000001306 .006742216 .000066968 1728044800 18266669
105 78 -253.5606634638 -.0000001900 .003605281 .000049166 1757510722 18027255
106 79 -253.5606635751 -.0000001113 .000850956 .000045650 1682223334 18561724
107 80 -253.5606636034 -.0000000283 .000259740 .000033658 1528854553 19654905
108 81 -253.5606636131 -.0000000097 .000199354 .000019346 1439497277 20299142
109 82 -253.5606636278 -.0000000147 .000376587 .000014191 1352462944 20997059
110 83 -253.5606636363 -.0000000085 .000209134 .000003349 1380343177 20793437
111 84 -253.5606636384 -.0000000022 .000067859 .000001273 1243090791 21805628
112 85 -253.5606636372 .0000000013 .000012226 .000001243 1081440570 22904572
113 86 -253.5606636351 .0000000020 .000031019 .000001127 1037290164 23168292
114 87 -253.5606636384 -.0000000032 .000050604 .000000911 1086798736 22870957
115 88 -253.5606636353 .0000000031 .000035455 .000001080 984897591 23664314
116 89 -253.5606636365 -.0000000012 .000044253 .000001646 968476060 23846194
117 90 -253.5606636329 .0000000035 .000050196 .000001958 1086635062 22891942
118 91 -253.5606636323 .0000000007 .000059405 .000001848 1092849613 22778431
119 92 -253.5606636344 -.0000000022 .000040725 .000001278 1049627582 23072895
120 93 -253.5606636375 -.0000000030 .000022855 .000000789 970963860 23798301
121 94 -253.5606636347 .0000000028 .000028553 .000000320 992610589 23479310
122 95 -253.5606636344 .0000000003 .000008367 .000000085 1003595953 23452330
123 96 -253.5606636180 .0000000163 .000002459 .000000070 770177171 25092193
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 4619.8 SECONDS ( 37.6 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 42.6, LAST ITERATION= 21.4
TIME TO SOLVE SCF EQUATIONS= 220.2 SECONDS ( 1.8 SEC/ITER)
WARNING: SWAPPED 2 BETA ORBITAL(S) AFTER FINAL CANONICALIZATION
SO ORBITAL ORDER MATCHES THE ROHF DENSITY
FINAL RO-B3LYP ENERGY IS -253.5606636180 AFTER 123 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -35.3008690604
TOTAL ELECTRON NUMBER = 74.0000230114
--------------------
SPIN SZ = 2.000
S-SQUARED = 6.000
--------------------
------------
EIGENVECTORS
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...... END OF ROHF CALCULATION ......
CPU 0: STEP CPU TIME= 4871.20 TOTAL CPU TIME= 4874.2 ( 81.2 MIN)
TOTAL WALL CLOCK TIME= 4874.0 SECONDS, CPU UTILIZATION IS 100.00%
---------------------------------------------------------------------
PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (ROHF TYPE) DENSITY MATRIX
---------------------------------------------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -1241.4680072479
TWO ELECTRON ENERGY = 565.4769776387
NUCLEAR REPULSION ENERGY = 422.4303659912
------------------
TOTAL ENERGY = -253.5606636180
ELECTRON-ELECTRON POTENTIAL ENERGY = 565.4769776387
NUCLEUS-ELECTRON POTENTIAL ENERGY = -1405.3100284223
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 422.4303659912
------------------
TOTAL POTENTIAL ENERGY = -417.4026847924
TOTAL KINETIC ENERGY = 163.8420211744
VIRIAL RATIO (V/T) = 2.5475923808
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
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3 .140998 .347224 .144320 .142217 .074169
4 .187862 .000000 .179780 .188586 .007804
5 .399638 .000000 .398487 .414059 .039874
6 .188144 .000000 .179298 .188080 .007802
7 .400274 .000000 .397447 .412976 .039866
8 .064439 .154975 .062935 .061655 .295680
9 .141015 .347168 .144301 .142201 .074177
10 .064656 .153590 .065351 .058790 .433418
11 .141556 .344225 .149933 .135682 .094184
12 .064670 .153588 .065354 .058788 .433385
13 .141584 .344220 .149941 .135676 .094196
31 32 33 34 35
2.000000 2.000000 2.000000 2.000000 2.000000
1 .093844 .110915 .293935 .283896 1.933683
2 .438241 .006588 .364410 .124562 .002995
3 .094752 .033245 .065090 .021414 .004616
4 .007681 .724578 .000268 .477216 .006514
5 .037663 .139905 .000000 .085445 .010881
6 .007680 .724561 .000268 .477211 .006514
7 .037655 .139910 .000000 .085434 .010881
8 .438220 .006588 .364408 .124553 .002995
9 .094760 .033244 .065087 .021415 .004616
10 .299729 .006641 .359057 .127490 .003197
11 .075027 .033591 .064207 .021936 .004955
12 .299723 .006641 .359063 .127493 .003197
13 .075026 .033591 .064206 .021936 .004955
36 37 38 39
1.000000 1.000000 1.000000 1.000000
1 .988862 .981402 .891096 .904640
2 .000415 .001549 .027168 .007195
3 .000926 .001700 .000691 .000283
4 .000837 .002722 .000017 .030776
5 .002109 .000087 .000000 .000663
6 .000837 .002722 .000017 .030776
7 .002109 .000087 .000000 .000663
8 .000415 .001549 .027169 .007195
9 .000926 .001700 .000691 .000283
10 .000396 .001517 .025916 .008449
11 .000887 .001724 .000660 .000314
12 .000396 .001517 .025916 .008449
13 .000887 .001724 .000660 .000314
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 FE 1.38 3.23 4.98 .00 .00 .00 .00 9.59
2 C .79 1.12 .05 .01 .00 .00 .00 1.97
3 O .87 2.04 .02 .00 .00 .00 .00 2.94
4 C .78 1.12 .05 .01 .00 .00 .00 1.96
5 O .87 2.04 .02 .00 .00 .00 .00 2.94
6 C .78 1.12 .05 .01 .00 .00 .00 1.96
7 O .87 2.04 .02 .00 .00 .00 .00 2.94
8 C .79 1.12 .05 .01 .00 .00 .00 1.97
9 O .87 2.04 .02 .00 .00 .00 .00 2.94
10 C .79 1.12 .05 .01 .00 .00 .00 1.97
11 O .87 2.04 .02 .00 .00 .00 .00 2.94
12 C .79 1.12 .05 .01 .00 .00 .00 1.97
13 O .87 2.04 .02 .00 .00 .00 .00 2.94
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 FE 1.38 3.23 1.22 .00 .00 .00 .00 5.82
2 C .76 1.11 .05 .01 .00 .00 .00 1.93
3 O .87 2.04 .02 .00 .00 .00 .00 2.93
4 C .75 1.11 .05 .01 .00 .00 .00 1.92
5 O .87 2.04 .02 .00 .00 .00 .00 2.94
6 C .75 1.11 .05 .01 .00 .00 .00 1.92
7 O .87 2.04 .02 .00 .00 .00 .00 2.94
8 C .76 1.11 .05 .01 .00 .00 .00 1.93
9 O .87 2.04 .02 .00 .00 .00 .00 2.93
10 C .76 1.11 .05 .01 .00 .00 .00 1.93
11 O .87 2.04 .02 .00 .00 .00 .00 2.93
12 C .76 1.11 .05 .01 .00 .00 .00 1.93
13 O .87 2.04 .02 .00 .00 .00 .00 2.93
ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 FE 3.765999 3.727070
2 C .036327 .040181
3 O .003600 .006703
4 C .034351 .036861
5 O .002859 .005955
6 C .034352 .036861
7 O .002859 .005955
8 C .036327 .040181
9 O .003600 .006703
10 C .036277 .040076
11 O .003586 .006689
12 C .036277 .040076
13 O .003586 .006689
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 FE 1 S 2.01169 .48180
2 FE 1 S .82162 .15289
3 FE 1 S -.00161 .00403
4 FE 1 S -.00064 .01978
5 FE 1 S -.07799 .05568
6 FE 1 X 2.00462 .66832
7 FE 1 Y 2.00542 .66946
8 FE 1 Z 2.00547 .66956
9 FE 1 X .11037 .08184
10 FE 1 Y .10837 .07922
11 FE 1 Z .10799 .07892
12 FE 1 X -.01179 .00560
13 FE 1 Y -.01168 .00553
14 FE 1 Z -.01164 .00552
15 FE 1 X -.00574 .05772
16 FE 1 Y -.00599 .05585
17 FE 1 Z -.00601 .05566
18 FE 1 X .06362 .17412
19 FE 1 Y .05543 .17101
20 FE 1 Z .05536 .17074
21 FE 1 XX 1.11791 .68230
22 FE 1 YY 1.11410 .68958
23 FE 1 ZZ 1.48568 .69013
24 FE 1 XY 1.45836 .98963
25 FE 1 XZ .99516 .97142
26 FE 1 YZ .00000 .66144
27 FE 1 XX .05340 .16245
28 FE 1 YY .05324 .15942
29 FE 1 ZZ .00479 .15904
30 FE 1 XY .00482 .00822
31 FE 1 XZ .00553 .00798
32 FE 1 YZ .00000 .00412
33 FE 1 XX .01128 .03669
34 FE 1 YY .01104 .03654
35 FE 1 ZZ .00180 .03654
36 FE 1 XY .00179 .00398
37 FE 1 XZ .00175 .00398
38 FE 1 YZ .00000 .00402
39 FE 1 XX .01221 .10582
40 FE 1 YY .01413 .10729
41 FE 1 ZZ -.05003 .10749
42 FE 1 XY -.04994 .02690
43 FE 1 XZ -.04913 .02667
44 FE 1 YZ .00000 .02289
45 FE 1 XXX .00013 .29408
46 FE 1 YYY .00002 .29667
47 FE 1 ZZZ .00008 .29684
48 FE 1 XXY .00018 .12119
49 FE 1 XXZ .00009 .12112
50 FE 1 YYX .00000 .12314
51 FE 1 YYZ .00012 .12182
52 FE 1 ZZX .00000 .12318
53 FE 1 ZZY .00000 .12194
54 FE 1 XYZ .00000 .00000
55 FE 1 XXX .00000 .38580
56 FE 1 YYY .00001 .38843
57 FE 1 ZZZ .00000 .38858
58 FE 1 XXY .00000 .16294
59 FE 1 XXZ .00001 .16290
60 FE 1 YYX .00000 .16431
61 FE 1 YYZ .00000 .16340
62 FE 1 ZZX .00000 .16435
63 FE 1 ZZY .00000 .16348
64 FE 1 XYZ .00000 .00000
65 FE 1XXXX .00000 .28850
66 FE 1YYYY .00000 .29132
67 FE 1ZZZZ .00000 .29147
68 FE 1XXXY .00000 .18244
69 FE 1XXXZ .00000 .17936
70 FE 1YYYX .00000 .18324
71 FE 1YYYZ .00000 .12767
72 FE 1ZZZX .00000 .18021
73 FE 1ZZZY .00000 .12772
74 FE 1XXYY .00000 .16690
75 FE 1XXZZ .00000 .16694
76 FE 1YYZZ .00000 .16731
77 FE 1XXYZ .00000 .05766
78 FE 1YYXZ .00000 .08256
79 FE 1ZZXY .00000 .08402
80 C 2 S 1.68853 .28630
81 C 2 S -.01925 .15039
82 C 2 S -.11817 .20655
83 C 2 X .74433 .27867
84 C 2 Y .74490 .27877
85 C 2 Z 1.29492 .46320
86 C 2 X -.09389 .06209
87 C 2 Y -.09361 .06105
88 C 2 Z -.13038 .12152
89 C 2 X -.03508 .13452
90 C 2 Y -.03536 .13464
91 C 2 Z -.16408 .26391
92 C 2 XX .01095 .09128
93 C 2 YY .00031 .09181
94 C 2 ZZ .00012 .19812
95 C 2 XY .02670 .00021
96 C 2 XZ .02523 .04945
97 C 2 YZ .00000 .04554
98 C 2 XX .01590 .11876
99 C 2 YY .00001 .11890
100 C 2 ZZ .00001 .15566
101 C 2 XY .00948 .00001
102 C 2 XZ .00940 .00823
103 C 2 YZ .00000 .00818
104 C 2 XXX .00000 .05710
105 C 2 YYY .00003 .05733
106 C 2 ZZZ .00549 .21014
107 C 2 XXY .00413 .02785
108 C 2 XXZ .00547 .04694
109 C 2 YYX .00002 .02785
110 C 2 YYZ .00000 .04716
111 C 2 ZZX .00000 .08615
112 C 2 ZZY .00000 .08618
113 C 2 XYZ .00000 .00007
114 O 3 S 1.88059 .32903
115 O 3 S -.00515 .19028
116 O 3 S -.12889 .20727
117 O 3 X 1.51911 .66453
118 O 3 Y 1.51478 .66243
119 O 3 Z 1.69255 .75990
120 O 3 X -.13215 .10305
121 O 3 Y -.13222 .10296
122 O 3 Z -.17419 .13827
123 O 3 X -.03900 .24099
124 O 3 Y -.03879 .24046
125 O 3 Z -.12939 .34630
126 O 3 XX .01069 .11085
127 O 3 YY .00001 .11093
128 O 3 ZZ .00001 .14717
129 O 3 XY .01241 .00001
130 O 3 XZ .01244 .01276
131 O 3 YZ .00000 .01287
132 O 3 XX .00268 .12987
133 O 3 YY .00000 .12989
134 O 3 ZZ .00000 .13247
135 O 3 XY .00140 .00000
136 O 3 XZ .00140 .00083
137 O 3 YZ .00000 .00084
138 O 3 XXX .00000 .13489
139 O 3 YYY .00000 .13450
140 O 3 ZZZ .00087 .23830
141 O 3 XXY .00089 .06406
142 O 3 XXZ .00087 .07349
143 O 3 YYX .00000 .06431
144 O 3 YYZ .00000 .07358
145 O 3 ZZX .00000 .09034
146 O 3 ZZY .00000 .09025
147 O 3 XYZ .00000 .00001
148 C 4 S 1.68949 .28529
149 C 4 S -.01894 .15024
150 C 4 S -.13658 .20471
151 C 4 X 1.29459 .46276
152 C 4 Y .74525 .27905
153 C 4 Z .74525 .27905
154 C 4 X -.13016 .12202
155 C 4 Y -.09298 .06288
156 C 4 Z -.09298 .06280
157 C 4 X -.16367 .26387
158 C 4 Y -.03523 .13483
159 C 4 Z -.03525 .13483
160 C 4 XX .00287 .19812
161 C 4 YY .00800 .09134
162 C 4 ZZ .02688 .09138
163 C 4 XY .02678 .05063
164 C 4 XZ .00006 .05035
165 C 4 YZ .00000 .00009
166 C 4 XX .00398 .15556
167 C 4 YY .01194 .11876
168 C 4 ZZ .00948 .11877
169 C 4 XY .00947 .00823
170 C 4 XZ .00000 .00823
171 C 4 YZ .00000 .00000
172 C 4 XXX .00258 .21022
173 C 4 YYY .00344 .05715
174 C 4 ZZZ .00156 .05716
175 C 4 XXY .00206 .08625
176 C 4 XXZ .00035 .08624
177 C 4 YYX .00000 .04705
178 C 4 YYZ .00516 .02783
179 C 4 ZZX .00000 .04705
180 C 4 ZZY .00000 .02782
181 C 4 XYZ .00000 .00002
182 O 5 S 1.88028 .32898
183 O 5 S -.00521 .19022
184 O 5 S -.12738 .20733
185 O 5 X 1.69224 .75983
186 O 5 Y 1.51793 .66410
187 O 5 Z 1.51763 .66395
188 O 5 X -.17301 .13839
189 O 5 Y -.13164 .10331
190 O 5 Z -.13164 .10330
191 O 5 X -.12948 .34649
192 O 5 Y -.03891 .24093
193 O 5 Z -.03889 .24088
194 O 5 XX .00266 .14717
195 O 5 YY .00799 .11089
196 O 5 ZZ .01240 .11089
197 O 5 XY .01240 .01275
198 O 5 XZ .00000 .01276
199 O 5 YZ .00000 .00000
200 O 5 XX .00067 .13245
201 O 5 YY .00201 .12984
202 O 5 ZZ .00139 .12984
203 O 5 XY .00139 .00083
204 O 5 XZ .00000 .00083
205 O 5 YZ .00000 .00000
206 O 5 XXX .00056 .23840
207 O 5 YYY .00054 .13482
208 O 5 ZZZ .00033 .13479
209 O 5 XXY .00033 .09025
210 O 5 XXZ .00005 .09024
211 O 5 YYX .00000 .07349
212 O 5 YYZ .00082 .06423
213 O 5 ZZX .00000 .07349
214 O 5 ZZY .00000 .06425
215 O 5 XYZ .00000 .00000
216 C 6 S 1.68948 .28529
217 C 6 S -.01894 .15024
218 C 6 S -.13663 .20471
219 C 6 X 1.29459 .46276
220 C 6 Y .74526 .27905
221 C 6 Z .74526 .27905
222 C 6 X -.13013 .12202
223 C 6 Y -.09299 .06287
224 C 6 Z -.09298 .06280
225 C 6 X -.16366 .26387
226 C 6 Y -.03524 .13483
227 C 6 Z -.03525 .13483
228 C 6 XX .00287 .19812
229 C 6 YY .00800 .09134
230 C 6 ZZ .02688 .09137
231 C 6 XY .02678 .05063
232 C 6 XZ .00006 .05035
233 C 6 YZ .00000 .00009
234 C 6 XX .00398 .15556
235 C 6 YY .01194 .11876
236 C 6 ZZ .00948 .11877
237 C 6 XY .00948 .00823
238 C 6 XZ .00000 .00823
239 C 6 YZ .00000 .00000
240 C 6 XXX .00258 .21022
241 C 6 YYY .00344 .05715
242 C 6 ZZZ .00156 .05716
243 C 6 XXY .00206 .08625
244 C 6 XXZ .00035 .08624
245 C 6 YYX .00000 .04705
246 C 6 YYZ .00516 .02783
247 C 6 ZZX .00000 .04705
248 C 6 ZZY .00000 .02783
249 C 6 XYZ .00000 .00002
250 O 7 S 1.88028 .32898
251 O 7 S -.00521 .19022
252 O 7 S -.12738 .20733
253 O 7 X 1.69225 .75984
254 O 7 Y 1.51793 .66410
255 O 7 Z 1.51763 .66394
256 O 7 X -.17300 .13839
257 O 7 Y -.13164 .10331
258 O 7 Z -.13164 .10330
259 O 7 X -.12948 .34649
260 O 7 Y -.03891 .24093
261 O 7 Z -.03889 .24088
262 O 7 XX .00266 .14717
263 O 7 YY .00799 .11089
264 O 7 ZZ .01240 .11089
265 O 7 XY .01240 .01276
266 O 7 XZ .00000 .01276
267 O 7 YZ .00000 .00000
268 O 7 XX .00067 .13245
269 O 7 YY .00201 .12984
270 O 7 ZZ .00139 .12984
271 O 7 XY .00139 .00083
272 O 7 XZ .00000 .00083
273 O 7 YZ .00000 .00000
274 O 7 XXX .00056 .23840
275 O 7 YYY .00054 .13482
276 O 7 ZZZ .00033 .13479
277 O 7 XXY .00033 .09025
278 O 7 XXZ .00005 .09024
279 O 7 YYX .00000 .07349
280 O 7 YYZ .00082 .06423
281 O 7 ZZX .00000 .07349
282 O 7 ZZY .00000 .06425
283 O 7 XYZ .00000 .00000
284 C 8 S 1.68852 .28630
285 C 8 S -.01925 .15039
286 C 8 S -.11816 .20655
287 C 8 X .74434 .27867
288 C 8 Y .74490 .27877
289 C 8 Z 1.29492 .46320
290 C 8 X -.09390 .06209
291 C 8 Y -.09361 .06105
292 C 8 Z -.13036 .12153
293 C 8 X -.03508 .13452
294 C 8 Y -.03536 .13464
295 C 8 Z -.16407 .26391
296 C 8 XX .01095 .09128
297 C 8 YY .00031 .09181
298 C 8 ZZ .00012 .19812
299 C 8 XY .02670 .00021
300 C 8 XZ .02523 .04945
301 C 8 YZ .00000 .04554
302 C 8 XX .01590 .11876
303 C 8 YY .00001 .11890
304 C 8 ZZ .00001 .15566
305 C 8 XY .00948 .00001
306 C 8 XZ .00940 .00823
307 C 8 YZ .00000 .00818
308 C 8 XXX .00000 .05710
309 C 8 YYY .00003 .05733
310 C 8 ZZZ .00549 .21014
311 C 8 XXY .00413 .02785
312 C 8 XXZ .00547 .04694
313 C 8 YYX .00002 .02785
314 C 8 YYZ .00000 .04716
315 C 8 ZZX .00000 .08615
316 C 8 ZZY .00000 .08618
317 C 8 XYZ .00000 .00007
318 O 9 S 1.88059 .32903
319 O 9 S -.00515 .19028
320 O 9 S -.12890 .20727
321 O 9 X 1.51911 .66453
322 O 9 Y 1.51478 .66243
323 O 9 Z 1.69255 .75990
324 O 9 X -.13215 .10305
325 O 9 Y -.13222 .10296
326 O 9 Z -.17419 .13827
327 O 9 X -.03901 .24099
328 O 9 Y -.03879 .24046
329 O 9 Z -.12939 .34630
330 O 9 XX .01069 .11085
331 O 9 YY .00001 .11093
332 O 9 ZZ .00001 .14717
333 O 9 XY .01241 .00001
334 O 9 XZ .01244 .01276
335 O 9 YZ .00000 .01287
336 O 9 XX .00268 .12987
337 O 9 YY .00000 .12989
338 O 9 ZZ .00000 .13247
339 O 9 XY .00140 .00000
340 O 9 XZ .00140 .00083
341 O 9 YZ .00000 .00084
342 O 9 XXX .00000 .13489
343 O 9 YYY .00000 .13450
344 O 9 ZZZ .00087 .23830
345 O 9 XXY .00089 .06406
346 O 9 XXZ .00087 .07349
347 O 9 YYX .00000 .06431
348 O 9 YYZ .00000 .07358
349 O 9 ZZX .00000 .09034
350 O 9 ZZY .00000 .09025
351 O 9 XYZ .00000 .00001
352 C 10 S 1.68851 .28619
353 C 10 S -.01924 .15037
354 C 10 S -.11963 .20635
355 C 10 X .74445 .27872
356 C 10 Y 1.29484 .46315
357 C 10 Z .74501 .27881
358 C 10 X -.09385 .06221
359 C 10 Y -.13032 .12157
360 C 10 Z -.09356 .06111
361 C 10 X -.03507 .13455
362 C 10 Y -.16391 .26393
363 C 10 Z -.03537 .13467
364 C 10 XX .00299 .09121
365 C 10 YY .00826 .19815
366 C 10 ZZ .02680 .09178
367 C 10 XY .00012 .04978
368 C 10 XZ .02523 .00021
369 C 10 YZ .00000 .04558
370 C 10 XX .00399 .11875
371 C 10 YY .01192 .15566
372 C 10 ZZ .00948 .11889
373 C 10 XY .00001 .00824
374 C 10 XZ .00939 .00001
375 C 10 YZ .00000 .00818
376 C 10 XXX .00515 .05710
377 C 10 YYY .00343 .21016
378 C 10 ZZZ .00034 .05734
379 C 10 XXY .00204 .04694
380 C 10 XXZ .00157 .02785
381 C 10 YYX .00002 .08616
382 C 10 YYZ .00259 .08619
383 C 10 ZZX .00000 .02785
384 C 10 ZZY .00000 .04717
385 C 10 XYZ .00000 .00007
386 O 11 S 1.88060 .32902
387 O 11 S -.00515 .19028
388 O 11 S -.12877 .20727
389 O 11 X 1.51929 .66463
390 O 11 Y 1.69251 .75987
391 O 11 Z 1.51465 .66237
392 O 11 X -.13213 .10306
393 O 11 Y -.17411 .13826
394 O 11 Z -.13220 .10296
395 O 11 X -.03902 .24103
396 O 11 Y -.12940 .34630
397 O 11 Z -.03878 .24045
398 O 11 XX .00269 .11085
399 O 11 YY .00801 .14716
400 O 11 ZZ .01241 .11093
401 O 11 XY .00001 .01276
402 O 11 XZ .01244 .00001
403 O 11 YZ .00000 .01287
404 O 11 XX .00067 .12987
405 O 11 YY .00201 .13246
406 O 11 ZZ .00140 .12989
407 O 11 XY .00000 .00083
408 O 11 XZ .00140 .00000
409 O 11 YZ .00000 .00084
410 O 11 XXX .00082 .13492
411 O 11 YYY .00055 .23829
412 O 11 ZZZ .00005 .13449
413 O 11 XXY .00032 .07349
414 O 11 XXZ .00034 .06406
415 O 11 YYX .00000 .09034
416 O 11 YYZ .00056 .09024
417 O 11 ZZX .00000 .06433
418 O 11 ZZY .00000 .07358
419 O 11 XYZ .00000 .00001
420 C 12 S 1.68851 .28619
421 C 12 S -.01923 .15037
422 C 12 S -.11968 .20635
423 C 12 X .74445 .27872
424 C 12 Y 1.29484 .46315
425 C 12 Z .74501 .27881
426 C 12 X -.09385 .06221
427 C 12 Y -.13030 .12157
428 C 12 Z -.09356 .06111
429 C 12 X -.03507 .13455
430 C 12 Y -.16390 .26393
431 C 12 Z -.03537 .13467
432 C 12 XX .00299 .09121
433 C 12 YY .00826 .19815
434 C 12 ZZ .02680 .09177
435 C 12 XY .00012 .04978
436 C 12 XZ .02523 .00021
437 C 12 YZ .00000 .04558
438 C 12 XX .00399 .11875
439 C 12 YY .01192 .15566
440 C 12 ZZ .00948 .11889
441 C 12 XY .00001 .00824
442 C 12 XZ .00939 .00001
443 C 12 YZ .00000 .00818
444 C 12 XXX .00515 .05710
445 C 12 YYY .00343 .21016
446 C 12 ZZZ .00034 .05734
447 C 12 XXY .00204 .04694
448 C 12 XXZ .00157 .02785
449 C 12 YYX .00002 .08616
450 C 12 YYZ .00259 .08619
451 C 12 ZZX .00000 .02785
452 C 12 ZZY .00000 .04717
453 C 12 XYZ .00000 .00007
454 O 13 S 1.88060 .32902
455 O 13 S -.00515 .19028
456 O 13 S -.12876 .20727
457 O 13 X 1.51929 .66463
458 O 13 Y 1.69251 .75987
459 O 13 Z 1.51465 .66237
460 O 13 X -.13213 .10306
461 O 13 Y -.17411 .13826
462 O 13 Z -.13220 .10296
463 O 13 X -.03902 .24103
464 O 13 Y -.12939 .34630
465 O 13 Z -.03878 .24045
466 O 13 XX .00269 .11085
467 O 13 YY .00801 .14716
468 O 13 ZZ .01241 .11093
469 O 13 XY .00001 .01276
470 O 13 XZ .01244 .00001
471 O 13 YZ .00000 .01287
472 O 13 XX .00067 .12987
473 O 13 YY .00201 .13246
474 O 13 ZZ .00140 .12989
475 O 13 XY .00000 .00083
476 O 13 XZ .00140 .00000
477 O 13 YZ .00000 .00084
478 O 13 XXX .00082 .13492
479 O 13 YYY .00055 .23829
480 O 13 ZZZ .00005 .13449
481 O 13 XXY .00032 .07349
482 O 13 XXZ .00034 .06406
483 O 13 YYX .00000 .09034
484 O 13 YYZ .00056 .09024
485 O 13 ZZX .00000 .06433
486 O 13 ZZY .00000 .07358
487 O 13 XYZ .00000 .00001
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 14.6921998
2 .1228396 3.0934985
3 -.0063547 .7501307 5.1250286
4 .1348063 -.0183230 .0005273 3.0707550
5 -.0070416 .0005191 .0000185 .7527502 5.1275126
6 .1348269 -.0183223 .0005271 -.0034413 .0000890
7 -.0070491 .0005191 .0000185 .0000889 -.0000015
8 .1228909 -.0030526 .0000772 -.0183230 .0005213
9 -.0063663 .0000772 -.0000012 .0005253 .0000184
10 .1237286 -.0152731 .0004168 -.0185084 .0005279
11 -.0063914 .0004134 .0000184 .0005310 .0000187
12 .1237508 -.0174457 .0005140 -.0185071 .0005278
13 -.0063983 .0005123 .0000112 .0005311 .0000187
6 7 8 9 10
6 3.0706506
7 .7528145 5.1274585
8 -.0183221 .0005213 3.0934096
9 .0005252 .0000184 .7501940 5.1249709
10 -.0185075 .0005279 -.0174463 .0005143 3.0918138
11 .0005310 .0000187 .0005120 .0000111 .7504346
12 -.0185069 .0005278 -.0152718 .0004169 -.0031040
13 .0005310 .0000187 .0004132 .0000184 .0000784
11 12 13
11 5.1249895
12 .0000785 3.0917063
13 -.0000012 .7504881 5.1249549
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 FE 15.415442 .584558 15.709271 .290729
2 C 3.896093 .103907 3.974545 .025455
3 O 5.870932 .129068 5.737698 .262302
4 C 3.883412 .116588 3.980585 .019415
5 O 5.875479 .124521 5.739926 .260074
6 C 3.883395 .116605 3.980587 .019413
7 O 5.875482 .124518 5.739922 .260078
8 C 3.896123 .103877 3.974544 .025456
9 O 5.870923 .129077 5.737698 .262302
10 C 3.895203 .104797 3.974899 .025101
11 O 5.871164 .128836 5.737713 .262287
12 C 3.895175 .104825 3.974898 .025102
13 O 5.871176 .128824 5.737713 .262287
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 FE 2.75 6.46 6.20 .00 .00 .00 .00 15.42
2 C 1.55 2.23 .10 .02 .00 .00 .00 3.90
3 O 1.75 4.08 .04 .00 .00 .00 .00 5.87
4 C 1.53 2.23 .10 .02 .00 .00 .00 3.88
5 O 1.75 4.08 .04 .00 .00 .00 .00 5.88
6 C 1.53 2.23 .10 .02 .00 .00 .00 3.88
7 O 1.75 4.08 .04 .00 .00 .00 .00 5.88
8 C 1.55 2.23 .10 .02 .00 .00 .00 3.90
9 O 1.75 4.08 .04 .00 .00 .00 .00 5.87
10 C 1.55 2.23 .10 .02 .00 .00 .00 3.90
11 O 1.75 4.08 .04 .00 .00 .00 .00 5.87
12 C 1.55 2.23 .10 .02 .00 .00 .00 3.90
13 O 1.75 4.08 .04 .00 .00 .00 .00 5.87
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD= .050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 2.341 .391 1 4 2.303 .420 1 6 2.303 .420
1 8 2.341 .391 1 10 2.337 .393 1 12 2.337 .393
2 3 1.115 2.720 4 5 1.115 2.720 6 7 1.115 2.720
8 9 1.115 2.720 10 11 1.115 2.720 12 13 1.115 2.720
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 FE 5.906 2.351 3.555
2 C 3.130 3.128 .001
3 O 2.711 2.711 .000
4 C 3.159 3.158 .001
5 O 2.712 2.712 .000
6 C 3.159 3.158 .001
7 O 2.712 2.712 .000
8 C 3.130 3.128 .001
9 O 2.711 2.711 .000
10 C 3.132 3.131 .001
11 O 2.711 2.711 .000
12 C 3.132 3.131 .001
13 O 2.711 2.711 .000
-----------------------------------------
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------
SPIN DENS ALPHA DENS BETA DENS
1 FE 16.0 .0000004 .01385 .01385
2 C 4.0 .0006120 .02058 .01996
3 O 6.0 .0000927 .08589 .08580
4 C 4.0 .0005872 .02056 .01997
5 O 6.0 .0000970 .08586 .08576
6 C 4.0 .0005872 .02056 .01997
7 O 6.0 .0000970 .08586 .08576
8 C 4.0 .0006120 .02058 .01996
9 O 6.0 .0000927 .08589 .08580
10 C 4.0 .0006113 .02058 .01996
11 O 6.0 .0000931 .08589 .08580
12 C 4.0 .0006113 .02058 .01996
13 O 6.0 .0000931 .08589 .08580
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
.000000 .000000 .000000 2.00 (A.U.)
DX DY DZ /D/ (DEBYE)
-.000027 -.000003 -.000021 .000034
...... END OF PROPERTY EVALUATION ......
CPU 0: STEP CPU TIME= 3.16 TOTAL CPU TIME= 4877.3 ( 81.3 MIN)
TOTAL WALL CLOCK TIME= 4878.0 SECONDS, CPU UTILIZATION IS 99.99%
2710167 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Tue Nov 1 02:01:56 2016
DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 4877.463 + 0.00 = 4877.463
1: 4877.463 + 0.00 = 4877.463
2: 4877.463 + 0.00 = 4877.463
3: 4877.463 + 0.00 = 4877.463
4: 4877.463 + 0.00 = 4877.463
5: 4877.463 + 0.00 = 4877.463
6: 4877.463 + 0.00 = 4877.463
7: 4877.463 + 0.00 = 4877.463
8: 4877.461 + 0.00 = 4877.461
9: 4877.461 + 0.00 = 4877.461
10: 4877.461 + 0.00 = 4877.461
11: 4877.461 + 0.00 = 4877.461
12: 4877.461 + 0.00 = 4877.461
13: 4877.461 + 0.00 = 4877.461
14: 4877.461 + 0.00 = 4877.461
15: 4877.461 + 0.00 = 4877.461
16: 4877.463 + 0.00 = 4877.463
17: 4877.463 + 0.00 = 4877.463
18: 4877.463 + 0.00 = 4877.463
19: 4877.463 + 0.00 = 4877.463
20: 4877.463 + 0.00 = 4877.463
21: 4877.463 + 0.00 = 4877.463
22: 4877.463 + 0.00 = 4877.463
23: 4877.463 + 0.00 = 4877.463
24: 4877.462 + 0.00 = 4877.462
25: 4877.462 + 0.00 = 4877.462
26: 4877.462 + 0.00 = 4877.462
27: 4877.462 + 0.00 = 4877.462
28: 4877.462 + 0.00 = 4877.462
29: 4877.462 + 0.00 = 4877.462
30: 4877.462 + 0.00 = 4877.462
31: 4877.462 + 0.00 = 4877.462
32: 4877.463 + 0.00 = 4877.463
33: 4877.463 + 0.00 = 4877.463
34: 4877.463 + 0.00 = 4877.463
35: 4877.463 + 0.00 = 4877.463
36: 4877.463 + 0.00 = 4877.463
37: 4877.463 + 0.00 = 4877.463
38: 4877.463 + 0.00 = 4877.463
39: 4877.463 + 0.00 = 4877.463
40: 4877.462 + 0.00 = 4877.462
41: 4877.462 + 0.00 = 4877.462
42: 4877.462 + 0.00 = 4877.462
43: 4877.462 + 0.00 = 4877.462
44: 4877.462 + 0.00 = 4877.462
45: 4877.462 + 0.00 = 4877.462
46: 4877.462 + 0.00 = 4877.462
47: 4877.462 + 0.00 = 4877.462
48: 4877.463 + 0.00 = 4877.463
49: 4877.463 + 0.00 = 4877.463
50: 4877.463 + 0.00 = 4877.463
51: 4877.463 + 0.00 = 4877.463
52: 4877.463 + 0.00 = 4877.463
53: 4877.463 + 0.00 = 4877.463
54: 4877.463 + 0.00 = 4877.463
55: 4877.463 + 0.00 = 4877.463
56: 4877.462 + 0.00 = 4877.462
57: 4877.462 + 0.00 = 4877.462
58: 4877.462 + 0.00 = 4877.462
59: 4877.462 + 0.00 = 4877.462
60: 4877.462 + 0.00 = 4877.462
61: 4877.462 + 0.00 = 4877.462
62: 4877.462 + 0.00 = 4877.462
63: 4877.462 + 0.00 = 4877.462
64: 4877.462 + 0.00 = 4877.462
65: 4877.462 + 0.00 = 4877.462
66: 4877.462 + 0.00 = 4877.462
67: 4877.462 + 0.00 = 4877.462
68: 4877.462 + 0.00 = 4877.462
69: 4877.462 + 0.00 = 4877.462
70: 4877.462 + 0.00 = 4877.462
71: 4877.462 + 0.00 = 4877.462
72: 4877.463 + 0.00 = 4877.463
73: 4877.463 + 0.00 = 4877.463
74: 4877.463 + 0.00 = 4877.463
75: 4877.463 + 0.00 = 4877.463
76: 4877.463 + 0.00 = 4877.463
77: 4877.463 + 0.00 = 4877.463
78: 4877.463 + 0.00 = 4877.463
79: 4877.463 + 0.00 = 4877.463
80: 4877.462 + 0.00 = 4877.462
81: 4877.462 + 0.00 = 4877.462
82: 4877.462 + 0.00 = 4877.462
83: 4877.462 + 0.00 = 4877.462
84: 4877.462 + 0.00 = 4877.462
85: 4877.462 + 0.00 = 4877.462
86: 4877.462 + 0.00 = 4877.462
87: 4877.462 + 0.00 = 4877.462
88: 4877.463 + 0.00 = 4877.463
89: 4877.463 + 0.00 = 4877.463
90: 4877.463 + 0.00 = 4877.463
91: 4877.463 + 0.00 = 4877.463
92: 4877.463 + 0.00 = 4877.463
93: 4877.463 + 0.00 = 4877.463
94: 4877.463 + 0.00 = 4877.463
95: 4877.463 + 0.00 = 4877.463
96: 4877.463 + 0.00 = 4877.463
97: 4877.463 + 0.00 = 4877.463
98: 4877.463 + 0.00 = 4877.463
99: 4877.463 + 0.00 = 4877.463
100: 4877.463 + 0.00 = 4877.463
101: 4877.463 + 0.00 = 4877.463
102: 4877.463 + 0.00 = 4877.463
103: 4877.463 + 0.00 = 4877.463
104: 4877.464 + 0.00 = 4877.464
105: 4877.464 + 0.00 = 4877.464
106: 4877.464 + 0.00 = 4877.464
107: 4877.464 + 0.00 = 4877.464
108: 4877.464 + 0.00 = 4877.464
109: 4877.464 + 0.00 = 4877.464
110: 4877.464 + 0.00 = 4877.464
111: 4877.464 + 0.00 = 4877.464
112: 4877.462 + 0.00 = 4877.462
113: 4877.462 + 0.00 = 4877.462
114: 4877.462 + 0.00 = 4877.462
115: 4877.462 + 0.00 = 4877.462
116: 4877.462 + 0.00 = 4877.462
117: 4877.462 + 0.00 = 4877.462
118: 4877.462 + 0.00 = 4877.462
119: 4877.462 + 0.00 = 4877.462
120: 4877.464 + 0.00 = 4877.464
121: 4877.464 + 0.00 = 4877.464
122: 4877.464 + 0.00 = 4877.464
123: 4877.464 + 0.00 = 4877.464
124: 4877.464 + 0.00 = 4877.464
125: 4877.464 + 0.00 = 4877.464
126: 4877.464 + 0.00 = 4877.464
127: 4877.464 + 0.00 = 4877.464
128: 4877.461 + 0.00 = 4877.461
129: 4877.461 + 0.00 = 4877.461
130: 4877.461 + 0.00 = 4877.461
131: 4877.461 + 0.00 = 4877.461
132: 4877.461 + 0.00 = 4877.461
133: 4877.461 + 0.00 = 4877.461
134: 4877.461 + 0.00 = 4877.461
135: 4877.461 + 0.00 = 4877.461
136: 4877.462 + 0.00 = 4877.462
137: 4877.462 + 0.00 = 4877.462
138: 4877.462 + 0.00 = 4877.462
139: 4877.462 + 0.00 = 4877.462
140: 4877.462 + 0.00 = 4877.462
141: 4877.462 + 0.00 = 4877.462
142: 4877.462 + 0.00 = 4877.462
143: 4877.462 + 0.00 = 4877.462
144: 4877.463 + 0.00 = 4877.463
145: 4877.463 + 0.00 = 4877.463
146: 4877.463 + 0.00 = 4877.463
147: 4877.463 + 0.00 = 4877.463
148: 4877.463 + 0.00 = 4877.463
149: 4877.463 + 0.00 = 4877.463
150: 4877.463 + 0.00 = 4877.463
151: 4877.463 + 0.00 = 4877.463
152: 4877.464 + 0.00 = 4877.464
153: 4877.464 + 0.00 = 4877.464
154: 4877.464 + 0.00 = 4877.464
155: 4877.464 + 0.00 = 4877.464
156: 4877.464 + 0.00 = 4877.464
157: 4877.464 + 0.00 = 4877.464
158: 4877.464 + 0.00 = 4877.464
159: 4877.464 + 0.00 = 4877.464
160: 4877.463 + 0.00 = 4877.463
161: 4877.463 + 0.00 = 4877.463
162: 4877.463 + 0.00 = 4877.463
163: 4877.463 + 0.00 = 4877.463
164: 4877.463 + 0.00 = 4877.463
165: 4877.463 + 0.00 = 4877.463
166: 4877.463 + 0.00 = 4877.463
167: 4877.463 + 0.00 = 4877.463
168: 4877.463 + 0.00 = 4877.463
169: 4877.463 + 0.00 = 4877.463
170: 4877.463 + 0.00 = 4877.463
171: 4877.463 + 0.00 = 4877.463
172: 4877.463 + 0.00 = 4877.463
173: 4877.463 + 0.00 = 4877.463
174: 4877.463 + 0.00 = 4877.463
175: 4877.463 + 0.00 = 4877.463
176: 4877.462 + 0.00 = 4877.462
177: 4877.462 + 0.00 = 4877.462
178: 4877.462 + 0.00 = 4877.462
179: 4877.462 + 0.00 = 4877.462
180: 4877.462 + 0.00 = 4877.462
181: 4877.462 + 0.00 = 4877.462
182: 4877.462 + 0.00 = 4877.462
183: 4877.462 + 0.00 = 4877.462
184: 4877.464 + 0.00 = 4877.464
185: 4877.464 + 0.00 = 4877.464
186: 4877.464 + 0.00 = 4877.464
187: 4877.464 + 0.00 = 4877.464
188: 4877.464 + 0.00 = 4877.464
189: 4877.464 + 0.00 = 4877.464
190: 4877.464 + 0.00 = 4877.464
191: 4877.464 + 0.00 = 4877.464
192: 4877.462 + 0.00 = 4877.462
193: 4877.462 + 0.00 = 4877.462
194: 4877.462 + 0.00 = 4877.462
195: 4877.462 + 0.00 = 4877.462
196: 4877.462 + 0.00 = 4877.462
197: 4877.462 + 0.00 = 4877.462
198: 4877.462 + 0.00 = 4877.462
199: 4877.462 + 0.00 = 4877.462
200: 4877.463 + 0.00 = 4877.463
201: 4877.463 + 0.00 = 4877.463
202: 4877.463 + 0.00 = 4877.463
203: 4877.463 + 0.00 = 4877.463
204: 4877.463 + 0.00 = 4877.463
205: 4877.463 + 0.00 = 4877.463
206: 4877.463 + 0.00 = 4877.463
207: 4877.463 + 0.00 = 4877.463
208: 4877.461 + 0.00 = 4877.461
209: 4877.461 + 0.00 = 4877.461
210: 4877.461 + 0.00 = 4877.461
211: 4877.461 + 0.00 = 4877.461
212: 4877.461 + 0.00 = 4877.461
213: 4877.461 + 0.00 = 4877.461
214: 4877.461 + 0.00 = 4877.461
215: 4877.461 + 0.00 = 4877.461
216: 4877.463 + 0.00 = 4877.463
217: 4877.463 + 0.00 = 4877.463
218: 4877.463 + 0.00 = 4877.463
219: 4877.463 + 0.00 = 4877.463
220: 4877.463 + 0.00 = 4877.463
221: 4877.463 + 0.00 = 4877.463
222: 4877.463 + 0.00 = 4877.463
223: 4877.463 + 0.00 = 4877.463
224: 4877.462 + 0.00 = 4877.462
225: 4877.462 + 0.00 = 4877.462
226: 4877.462 + 0.00 = 4877.462
227: 4877.462 + 0.00 = 4877.462
228: 4877.462 + 0.00 = 4877.462
229: 4877.462 + 0.00 = 4877.462
230: 4877.462 + 0.00 = 4877.462
231: 4877.462 + 0.00 = 4877.462
232: 4877.462 + 0.00 = 4877.462
233: 4877.462 + 0.00 = 4877.462
234: 4877.462 + 0.00 = 4877.462
235: 4877.462 + 0.00 = 4877.462
236: 4877.462 + 0.00 = 4877.462
237: 4877.462 + 0.00 = 4877.462
238: 4877.462 + 0.00 = 4877.462
239: 4877.462 + 0.00 = 4877.462
240: 4877.464 + 0.00 = 4877.464
241: 4877.464 + 0.00 = 4877.464
242: 4877.464 + 0.00 = 4877.464
243: 4877.464 + 0.00 = 4877.464
244: 4877.464 + 0.00 = 4877.464
245: 4877.464 + 0.00 = 4877.464
246: 4877.464 + 0.00 = 4877.464
247: 4877.464 + 0.00 = 4877.464
248: 4877.464 + 0.00 = 4877.464
249: 4877.464 + 0.00 = 4877.464
250: 4877.464 + 0.00 = 4877.464
251: 4877.464 + 0.00 = 4877.464
252: 4877.464 + 0.00 = 4877.464
253: 4877.464 + 0.00 = 4877.464
254: 4877.464 + 0.00 = 4877.464
255: 4877.464 + 0.00 = 4877.464
----------------------------------------
HPM_Prof got a total of 4798400 hits at 62292 program-counter locations.
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