1 ******************************************************
* GAMESS VERSION = 6 JUN 1999 *
* 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) *
*******Intel x86 (Win32,Linux,OS/2,DOS) VERSION*******
* PC GAMESS version 7.0 (Dragon), build number 3949 *
* Compiled on Monday, 17-07-2006, 10:35:54 *
* Intel specific optimization, bug fixes, *
* code changes, and additional functionality - *
* copyright (c) 1994, 2006 by Alex A. Granovsky, *
* Laboratory of Chemical Cybernetics, *
* Moscow State University, Moscow, Russia. *
* Some parts of this program include code due to *
* work of Jim Kress, Peter Burger, and Robert Ponec. *
******************************************************
* PC GAMESS URLs: *
* http://classic.chem.msu.su/gran/gamess/index.html *
* http://quantum-2.chem.msu.ru/gran/gamess/index.html*
* E-mail: gran((at))classic.chem.msu.su *
* This program may not be redistributed without *
* the specific, written permission of its developers.*
******************************************************
Intel Core2/ Win32 PC GAMESS version running under Windows NT
Running on Intel CPU: Brand ID 0, Family 6, Model 15, Stepping 5
CPU Brand String : Intel(R) Core(TM)2 CPU 6700 @ 2.66GHz
CPU Features : CMOV, MMX, SSE, SSE2, SSE3, SSE4, EM64T
Data cache size : L1 32 KB, L2 4096 KB, L3 0 KB
CPU frequency is : 2667.000 MHz
# of cores/package : 2
Operating System successfully passed SSE support test.
EXECUTION OF GAMESS BEGUN 15:45:31 LT 23-JUL-2006
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL runtyp=energy ecp=read scftyp=MCSCF mplevl=2 inttyp=hondo $END
INPUT CARD> $SYSTEM TIMLIM=60000 MEMORY=20000000 mklnp=2 async=0 $END
INPUT CARD> $smp csmtx=.t. $end
INPUT CARD> $guess guess=moread norb=84 $end
INPUT CARD> $drt group=C1 fors=.true. nmcc=20 ndoc=4 nval=6 $end
INPUT CARD> $mcqdpt kstate(1)=1,1 inorb=2 edshft=0.02 thrgen=1d-12 $end
INPUT CARD> $DATA
INPUT CARD>120.0 MCSCF singlet state 2 start at state 1 opt geom Si3(CH3)4 using HWDZ ECP
INPUT CARD> C1
INPUT CARD> SI 14.0 -0.1882958564 0.5454345205 -0.8238116167
INPUT CARD> S 2
INPUT CARD> 1 1.222000000 -0.5707339000
INPUT CARD> 2 0.2595000000 1.282382600
INPUT CARD> S 1
INPUT CARD> 1 0.9310000000E-01 1.000000000
INPUT CARD> P 2
INPUT CARD> 1 2.580000000 -0.7772500000E-01
INPUT CARD> 2 0.2984000000 1.019787000
INPUT CARD> P 1
INPUT CARD> 1 0.8850000000E-01 1.000000000
INPUT CARD>
INPUT CARD> SI 14.0 -2.3991895208 0.5048273110 -0.1689985285
INPUT CARD> S 2
INPUT CARD> 1 1.222000000 -0.5707339000
INPUT CARD> 2 0.2595000000 1.282382600
INPUT CARD> S 1
INPUT CARD> 1 0.9310000000E-01 1.000000000
INPUT CARD> P 2
INPUT CARD> 1 2.580000000 -0.7772500000E-01
INPUT CARD> 2 0.2984000000 1.019787000
INPUT CARD> P 1
INPUT CARD> 1 0.8850000000E-01 1.000000000
INPUT CARD>
INPUT CARD> SI 14.0 1.4584708557 1.6762858793 0.5435191844
INPUT CARD> S 2
INPUT CARD> 1 1.222000000 -0.5707339000
INPUT CARD> 2 0.2595000000 1.282382600
INPUT CARD> S 1
INPUT CARD> 1 0.9310000000E-01 1.000000000
INPUT CARD> P 2
INPUT CARD> 1 2.580000000 -0.7772500000E-01
INPUT CARD> 2 0.2984000000 1.019787000
INPUT CARD> P 1
INPUT CARD> 1 0.8850000000E-01 1.000000000
INPUT CARD>
20000000 WORDS OF MEMORY AVAILABLE
RUN TITLE
---------
120.0 MCSCF singlet state 2 start at state 1 opt geom Si3(CH3)4 using HWDZ ECP
THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS 0
*** WARNING! ATOM 8 SHELL 33 TYPE S HAS NORMALIZATION 0.99999653
*** WARNING! ATOM 9 SHELL 35 TYPE S HAS NORMALIZATION 0.99999653
*** WARNING! ATOM 10 SHELL 37 TYPE S HAS NORMALIZATION 0.99999653
*** WARNING! ATOM 11 SHELL 39 TYPE S HAS NORMALIZATION 0.99999653
*** WARNING! ATOM 12 SHELL 41 TYPE S HAS NORMALIZATION 0.99999653
*** WARNING! ATOM 13 SHELL 43 TYPE S HAS NORMALIZATION 0.99999653
*** WARNING! ATOM 14 SHELL 45 TYPE S HAS NORMALIZATION 0.99999653
*** WARNING! ATOM 15 SHELL 47 TYPE S HAS NORMALIZATION 0.99999653
*** WARNING! ATOM 16 SHELL 49 TYPE S HAS NORMALIZATION 0.99999653
*** WARNING! ATOM 17 SHELL 51 TYPE S HAS NORMALIZATION 0.99999653
*** WARNING! ATOM 18 SHELL 53 TYPE S HAS NORMALIZATION 0.99999653
*** WARNING! ATOM 19 SHELL 55 TYPE S HAS NORMALIZATION 0.99999653
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
SI 14.0 -0.3558275732 1.0307217880 -1.5567782211
SI 14.0 -4.5338107869 0.9539852889 -0.3193609112
SI 14.0 2.7561102784 3.1677209890 1.0271023276
C 6.0 -7.0068511226 2.8221064958 1.4941881771
C 6.0 -6.0402774426 -2.2393187748 -1.0243929919
C 6.0 1.7405242682 6.5578726897 2.1219017350
C 6.0 5.6922110371 3.5576413805 -1.0436481145
H 1.0 -6.7122768632 2.2814237070 3.4582736197
H 1.0 -6.7747559740 4.8536044310 1.4035644389
H 1.0 -8.9264666054 2.3386521667 0.9729269934
H 1.0 -8.0332267580 -2.0984486480 -1.4865104825
H 1.0 -5.0775891546 -3.2214431184 -2.5360519174
H 1.0 -5.8761698251 -3.3966568181 0.6665016106
H 1.0 5.9420826385 1.9573010363 -2.3010397160
H 1.0 5.4675540055 5.2519806167 -2.1753223478
H 1.0 7.4138850768 3.7517520172 0.0544212963
H 1.0 2.8662800171 7.2503664712 3.6897198615
H 1.0 1.9349047658 7.7946952514 0.5023011928
H 1.0 -0.2109405470 6.5654646431 2.7454576558
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
SI SI SI C
1 SI 0.0000000 2.3061830 * 2.4207972 * 3.9865550
2 SI 2.3061830 * 0.0000000 4.0940860 1.9002375 *
3 SI 2.4207972 * 4.0940860 0.0000000 5.1754789
4 C 3.9865550 1.9002375 * 5.1754789 0.0000000
5 C 3.4817116 1.9053102 * 5.5707349 3.0350768
6 C 3.6844106 4.6353812 1.9603235 * 5.0443264
7 C 3.4792105 5.5971631 1.9124273 * 6.8639778
8 H 4.3353619 2.4121621 * 5.1942048 1.0892241 *
9 H 4.2525805 2.5487088 * 5.1256857 1.0830779 *
10 H 4.7792043 2.5313671 * 6.1977680 1.0832460 *
11 H 4.3873582 2.5337316 * 6.4910139 3.0924004
12 H 3.4021988 2.5181063 * 5.6719392 3.9772653
13 H 3.9251554 2.4651902 * 5.7419352 3.3733347
14 H 3.3915328 5.6668444 2.5207988 * 7.1551834
15 H 3.8201099 5.8436278 2.4793289 * 6.9999646
16 H 4.4390498 6.4964918 2.5368554 * 7.6848271
17 H 4.6311838 5.5621158 2.5799583 * 5.8427630
18 H 3.9329869 5.0010672 2.5022131 * 5.4396095
19 H 3.7104196 4.0842413 2.5543862 * 4.1587678
C C C H
1 SI 3.4817116 3.6844106 3.4792105 4.3353619
2 SI 1.9053102 * 4.6353812 5.5971631 2.4121621 *
3 SI 5.5707349 1.9603235 * 1.9124273 * 5.1942048
4 C 3.0350768 5.0443264 6.8639778 1.0892241 *
5 C 0.0000000 6.4340343 6.9250765 3.3876850
6 C 6.4340343 0.0000000 3.1144193 5.0625354
7 C 6.9250765 3.1144193 0.0000000 7.0156880
8 H 3.3876850 5.0625354 7.0156880 0.0000000
9 H 3.9862187 4.6111516 6.7580231 1.7424198 *
10 H 3.0526324 6.1006279 7.8357240 1.7616802 *
11 H 1.0851675 * 7.1679348 7.8592197 3.5647494
12 H 1.0814459 * 6.7730186 6.7803250 4.3920336
13 H 1.0877762 * 6.6773882 7.1998121 3.3773643
14 H 6.7523182 4.0433008 1.0850790 * 7.3593234
15 H 7.2917935 3.0884300 1.0847414 * 7.2732500
16 H 7.8144853 3.5235342 1.0854710 * 7.7284617
17 H 7.3249248 1.0851266 * 3.5112367 5.7115047
18 H 6.8306056 1.0832789 * 3.1064073 5.6477788
19 H 5.9333291 1.0841155 * 4.0388228 4.1373569
H H H H
1 SI 4.2525805 4.7792043 4.3873582 3.4021988
2 SI 2.5487088 * 2.5313671 * 2.5337316 * 2.5181063 *
3 SI 5.1256857 6.1977680 6.4910139 5.6719392
4 C 1.0830779 * 1.0832460 * 3.0924004 3.9772653
5 C 3.9862187 3.0526324 1.0851675 * 1.0814459 *
6 C 4.6111516 6.1006279 7.1679348 6.7730186
7 C 6.7580231 7.8357240 7.8592197 6.7803250
8 H 1.7424198 * 1.7616802 * 3.5647494 4.3920336
9 H 0.0000000 1.7662389 * 4.0393706 4.8386408
10 H 1.7662389 * 0.0000000 2.7258831 * 4.0315337
11 H 4.0393706 2.7258831 * 0.0000000 1.7629187 *
12 H 4.8386408 4.0315337 1.7629187 * 0.0000000
13 H 4.4089558 3.4413604 1.7529830 * 1.7490713 *
14 H 7.1748054 8.0591114 7.7125989 6.4444097
15 H 6.7527929 7.9480025 8.1427011 7.1611014
16 H 7.5646772 8.6928151 8.7788031 7.6935335
17 H 5.3945085 6.9112812 8.0774180 7.6962839
18 H 4.8879619 6.4368335 7.5059892 7.0949619
19 H 3.6591685 5.2109372 6.5703511 6.4238320
H H H H
1 SI 3.9251554 3.3915328 3.8201099 4.4390498
2 SI 2.4651902 * 5.6668444 5.8436278 6.4964918
3 SI 5.7419352 2.5207988 * 2.4793289 * 2.5368554 *
4 C 3.3733347 7.1551834 6.9999646 7.6848271
5 C 1.0877762 * 6.7523182 7.2917935 7.8144853
6 C 6.6773882 4.0433008 3.0884300 3.5235342
7 C 7.1998121 1.0850790 * 1.0847414 * 1.0854710 *
8 H 3.3773643 7.3593234 7.2732500 7.7284617
9 H 4.4089558 7.1748054 6.7527929 7.5646772
10 H 3.4413604 8.0591114 7.9480025 8.6928151
11 H 1.7529830 * 7.7125989 8.1427011 8.7788031
12 H 1.7490713 * 6.4444097 7.1611014 7.6935335
13 H 0.0000000 7.0430740 7.6968456 7.9921525
14 H 7.0430740 0.0000000 1.7627160 * 1.7498455 *
15 H 7.6968456 1.7627160 * 0.0000000 1.7559316 *
16 H 7.9921525 1.7498455 * 1.7559316 * 0.0000000
17 H 7.4636391 4.5326218 3.5560905 3.5943724
18 H 7.2225660 4.0297939 2.7042291 * 3.6110371
19 H 6.1635122 4.8661870 4.0365027 4.5304688
H H H
1 SI 4.6311838 3.9329869 3.7104196
2 SI 5.5621158 5.0010672 4.0842413
3 SI 2.5799583 * 2.5022131 * 2.5543862 *
4 C 5.8427630 5.4396095 4.1587678
5 C 7.3249248 6.8306056 5.9333291
6 C 1.0851266 * 1.0832789 * 1.0841155 *
7 C 3.5112367 3.1064073 4.0388228
8 H 5.7115047 5.6477788 4.1373569
9 H 5.3945085 4.8879619 3.6591685
10 H 6.9112812 6.4368335 5.2109372
11 H 8.0774180 7.5059892 6.5703511
12 H 7.6962839 7.0949619 6.4238320
13 H 7.4636391 7.2225660 6.1635122
14 H 4.5326218 4.0297939 4.8661870
15 H 3.5560905 2.7042291 * 4.0365027
16 H 3.5943724 3.6110371 4.5304688
17 H 0.0000000 1.7806945 * 1.7414682 *
18 H 1.7806945 * 0.0000000 1.7668032 *
19 H 1.7414682 * 1.7668032 * 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 PRIM EXPONENT CONTRACTION COEFFICIENTS
SI
1 S 1 1.222000 -0.472767 ( -0.570734)
1 S 2 0.259500 0.332300 ( 1.282383)
2 S 3 0.093100 0.120122 ( 1.000000)
3 P 4 2.580000 -0.362264 ( -0.077725)
3 P 5 0.298400 0.320589 ( 1.019787)
4 P 6 0.088500 0.068805 ( 1.000000)
SI
5 S 7 1.222000 -0.472767 ( -0.570734)
5 S 8 0.259500 0.332300 ( 1.282383)
6 S 9 0.093100 0.120122 ( 1.000000)
7 P 10 2.580000 -0.362264 ( -0.077725)
7 P 11 0.298400 0.320589 ( 1.019787)
8 P 12 0.088500 0.068805 ( 1.000000)
SI
9 S 13 1.222000 -0.472767 ( -0.570734)
9 S 14 0.259500 0.332300 ( 1.282383)
10 S 15 0.093100 0.120122 ( 1.000000)
11 P 16 2.580000 -0.362264 ( -0.077725)
11 P 17 0.298400 0.320589 ( 1.019787)
12 P 18 0.088500 0.068805 ( 1.000000)
C
13 S 19 4233.000000 0.456306 ( 0.001220)
13 S 20 634.900000 0.842129 ( 0.009342)
13 S 21 146.100000 1.361290 ( 0.045452)
13 S 22 42.500000 1.834726 ( 0.154657)
13 S 23 14.190000 1.869946 ( 0.358866)
13 S 24 5.148000 1.068413 ( 0.438632)
13 S 25 1.967000 0.172732 ( 0.145918)
14 S 26 5.148000 -0.410106 ( -0.168367)
14 S 27 0.496200 0.446679 ( 1.060091)
15 S 28 0.153300 0.174609 ( 1.000000)
16 P 29 18.160000 0.990652 ( 0.018539)
16 P 30 3.986000 0.926729 ( 0.115436)
16 P 31 1.143000 0.650574 ( 0.386188)
16 P 32 0.359400 0.253904 ( 0.640114)
17 P 33 0.114600 0.095043 ( 1.000000)
C
18 S 34 4233.000000 0.456306 ( 0.001220)
18 S 35 634.900000 0.842129 ( 0.009342)
18 S 36 146.100000 1.361290 ( 0.045452)
18 S 37 42.500000 1.834726 ( 0.154657)
18 S 38 14.190000 1.869946 ( 0.358866)
18 S 39 5.148000 1.068413 ( 0.438632)
18 S 40 1.967000 0.172732 ( 0.145918)
19 S 41 5.148000 -0.410106 ( -0.168367)
19 S 42 0.496200 0.446679 ( 1.060091)
20 S 43 0.153300 0.174609 ( 1.000000)
21 P 44 18.160000 0.990652 ( 0.018539)
21 P 45 3.986000 0.926729 ( 0.115436)
21 P 46 1.143000 0.650574 ( 0.386188)
21 P 47 0.359400 0.253904 ( 0.640114)
22 P 48 0.114600 0.095043 ( 1.000000)
C
23 S 49 4233.000000 0.456306 ( 0.001220)
23 S 50 634.900000 0.842129 ( 0.009342)
23 S 51 146.100000 1.361290 ( 0.045452)
23 S 52 42.500000 1.834726 ( 0.154657)
23 S 53 14.190000 1.869946 ( 0.358866)
23 S 54 5.148000 1.068413 ( 0.438632)
23 S 55 1.967000 0.172732 ( 0.145918)
24 S 56 5.148000 -0.410106 ( -0.168367)
24 S 57 0.496200 0.446679 ( 1.060091)
25 S 58 0.153300 0.174609 ( 1.000000)
26 P 59 18.160000 0.990652 ( 0.018539)
26 P 60 3.986000 0.926729 ( 0.115436)
26 P 61 1.143000 0.650574 ( 0.386188)
26 P 62 0.359400 0.253904 ( 0.640114)
27 P 63 0.114600 0.095043 ( 1.000000)
C
28 S 64 4233.000000 0.456306 ( 0.001220)
28 S 65 634.900000 0.842129 ( 0.009342)
28 S 66 146.100000 1.361290 ( 0.045452)
28 S 67 42.500000 1.834726 ( 0.154657)
28 S 68 14.190000 1.869946 ( 0.358866)
28 S 69 5.148000 1.068413 ( 0.438632)
28 S 70 1.967000 0.172732 ( 0.145918)
29 S 71 5.148000 -0.410106 ( -0.168367)
29 S 72 0.496200 0.446679 ( 1.060091)
30 S 73 0.153300 0.174609 ( 1.000000)
31 P 74 18.160000 0.990652 ( 0.018539)
31 P 75 3.986000 0.926729 ( 0.115436)
31 P 76 1.143000 0.650574 ( 0.386188)
31 P 77 0.359400 0.253904 ( 0.640114)
32 P 78 0.114600 0.095043 ( 1.000000)
H
33 S 79 19.238400 0.214921 ( 0.032828)
33 S 80 2.898700 0.366063 ( 0.231204)
33 S 81 0.653500 0.423336 ( 0.817226)
34 S 82 0.177600 0.194981 ( 1.000000)
H
35 S 83 19.238400 0.214921 ( 0.032828)
35 S 84 2.898700 0.366063 ( 0.231204)
35 S 85 0.653500 0.423336 ( 0.817226)
36 S 86 0.177600 0.194981 ( 1.000000)
H
37 S 87 19.238400 0.214921 ( 0.032828)
37 S 88 2.898700 0.366063 ( 0.231204)
37 S 89 0.653500 0.423336 ( 0.817226)
38 S 90 0.177600 0.194981 ( 1.000000)
H
39 S 91 19.238400 0.214921 ( 0.032828)
39 S 92 2.898700 0.366063 ( 0.231204)
39 S 93 0.653500 0.423336 ( 0.817226)
40 S 94 0.177600 0.194981 ( 1.000000)
H
41 S 95 19.238400 0.214921 ( 0.032828)
41 S 96 2.898700 0.366063 ( 0.231204)
41 S 97 0.653500 0.423336 ( 0.817226)
42 S 98 0.177600 0.194981 ( 1.000000)
H
43 S 99 19.238400 0.214921 ( 0.032828)
43 S 100 2.898700 0.366063 ( 0.231204)
43 S 101 0.653500 0.423336 ( 0.817226)
44 S 102 0.177600 0.194981 ( 1.000000)
H
45 S 103 19.238400 0.214921 ( 0.032828)
45 S 104 2.898700 0.366063 ( 0.231204)
45 S 105 0.653500 0.423336 ( 0.817226)
46 S 106 0.177600 0.194981 ( 1.000000)
H
47 S 107 19.238400 0.214921 ( 0.032828)
47 S 108 2.898700 0.366063 ( 0.231204)
47 S 109 0.653500 0.423336 ( 0.817226)
48 S 110 0.177600 0.194981 ( 1.000000)
H
49 S 111 19.238400 0.214921 ( 0.032828)
49 S 112 2.898700 0.366063 ( 0.231204)
49 S 113 0.653500 0.423336 ( 0.817226)
50 S 114 0.177600 0.194981 ( 1.000000)
H
51 S 115 19.238400 0.214921 ( 0.032828)
51 S 116 2.898700 0.366063 ( 0.231204)
51 S 117 0.653500 0.423336 ( 0.817226)
52 S 118 0.177600 0.194981 ( 1.000000)
H
53 S 119 19.238400 0.214921 ( 0.032828)
53 S 120 2.898700 0.366063 ( 0.231204)
53 S 121 0.653500 0.423336 ( 0.817226)
54 S 122 0.177600 0.194981 ( 1.000000)
H
55 S 123 19.238400 0.214921 ( 0.032828)
55 S 124 2.898700 0.366063 ( 0.231204)
55 S 125 0.653500 0.423336 ( 0.817226)
56 S 126 0.177600 0.194981 ( 1.000000)
TOTAL NUMBER OF SHELLS = 56
TOTAL NUMBER OF BASIS FUNCTIONS = 84
NUMBER OF ELECTRONS = 78
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 39
NUMBER OF OCCUPIED ORBITALS (BETA ) = 39
TOTAL NUMBER OF ATOMS = 19
THE NUCLEAR REPULSION ENERGY IS 453.7148193584
$CONTRL OPTIONS
---------------
SCFTYP=MCSCF RUNTYP=ENERGY EXETYP=RUN
MPLEVL= 2 LOCAL =NONE UNITS =ANGS
MULT = 1 ICHARG= 0 MAXIT = 30
NPRINT= 7 IREST = 0 COORD =UNIQUE
ECP =READ NORMF = 0 NORMP = 0
ITOL = 20 ICUT = 9 NZVAR = 0
NOSYM = 0 INTTYP=HONDO GEOM =INPUT
PLTORB= F MOLPLT= F RPAC = F
AIMPAC= F FRIEND= CITYP =NONE
DFTTYP=NONE
$SYSTEM OPTIONS
---------------
KDIAG = 0 MEMORY= 20000000 TIMLIM= 3600000.0 SEC.
COREFL= F PTIME = F XDR = F
BALTYP=LOOP
PC GAMESS IS RUNNING IN SMP MODE USING 2 WORKING THREADS IF POSSIBLE.
--------------
ECP POTENTIALS
--------------
PARAMETERS FOR "SI-ECP " ON ATOM 1 WITH ZCORE 10 AND LMAX 2 ARE
FOR L= 2 COEFF N ZETA
1 -10.00000 1 505.31377
2 -84.92361 2 103.22210
3 -30.32994 2 23.45692
4 -12.10490 2 6.75057
5 -1.89454 2 2.16031
FOR L= 0 COEFF N ZETA
1 3.00000 0 689.49107
2 60.52068 1 114.17285
3 201.30861 2 35.74243
4 65.93997 2 9.45296
5 19.03008 2 2.25436
FOR L= 1 COEFF N ZETA
1 5.00000 0 88.93794
2 6.64138 1 76.77735
3 247.59724 2 56.14810
4 129.37154 2 21.18740
5 47.46171 2 6.82773
6 11.73766 2 2.10012
PARAMETERS FOR "SI-ECP " ON ATOM 2 ARE THE SAME AS ATOM 1
PARAMETERS FOR "SI-ECP " ON ATOM 3 ARE THE SAME AS ATOM 1
THE ECP RUN REMOVES 30 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS.
THE ADJUSTED NUCLEAR REPULSION ENERGY= 171.9211726550
ECP ANGULAR INTS......... 0.00 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
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= T
ATTENTION! AO INTEGRALS WILL BE PACKED.
THRESHOLD FOR PACKING PKTHR = 0.10000000D-01
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0 CUTTRF = 1.0E-09
MPTRAN = 0 DIRTRF = F
AOINTS =DUP IREST = 0
----------------------
MCSCF INPUT PARAMETERS
----------------------
CONVERGER SELECTION: FOCAS = F SOSCF = T FULLNR = F QUD = F
SECULAR EQUATION METHOD CISTEP = GUGA
--- GENERAL INPUT OPTIONS:
MAXIT = 60 MICIT = 5 ACURCY= 1.000E-05
DAMP = 0.000 CANONC= T ENGTOL= 1.000E-10
EKT = F NPUNCH= 2 NWORD = 0
--- INPUT FOR SOSCF CONVERGER:
FORS = T NOFO = 0
-----------------------
MCQDPT INPUT PARAMETERS
-----------------------
*** INPUT PARAMETERS ***
# OF ELECTRONS = 48
SPIN MULTIPLICITY = 1
SPATIAL STATE SYMMETRY = 1 (A )
# OF STATES = 2
( = DIMENSION OF EFFECTIVE HAMILTONIAN )
# OF FROZEN CORE ORBITALS = 4
# OF DOUBLY OCCUPIED ORBITALS = 16
# OF ACTIVE ORBITALS = 10
# OF EXTERNAL ORBITALS = 54
# OF FROZEN VIRTUAL ORBITALS = 0
***
IFORB INORB IROT ISELCT LENGTH MAXCSF MAXERI
1 2 0 0 4096 4096 4096
MAXROW MDI MXBASE MXTRFR NSOLUT NSTCI NSTOP
200 100 100 80 2 2 100
GENZRO THRCON THRENE THRERI THRGEN THRWGT
1.000D-12 1.000D-06-1.000D+00 1.000D-12 1.000D-12 1.000D-06
*** WEIGHTS OF STATES IN COMPUTING AVERAGED DENSITY MATRIX
-----------------------------------------------------------------------
1 2
1 1.000000D+00 1.000000D+00
-----------------------------------------------------------------------
*** SELECTED STATES
-----------------------------------------------------------------------
1. 2.
1. 1 1
-----------------------------------------------------------------------
------------------------------------------
THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 84
..... DONE SETTING UP THE RUN .....
CPU TIME: STEP = 0.05 , TOTAL = 0.0 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.38 , TOTAL = 0.4 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 12.26%, TOTAL = 12.26%
********************
1 ELECTRON INTEGRALS
********************
TIME TO DO ORDINARY INTEGRALS= 0.02
TIME TO DO ECP INTEGRALS= 0.48
TIME TO DO DIPOLE INTEGRALS= 0.00
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.50 , TOTAL = 0.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.55 , TOTAL = 0.9 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 90.34%, TOTAL = 58.43%
-------------
GUESS OPTIONS
-------------
GUESS =MOREAD NORB = 84 NORDER= 0
MIX = F PRTMO = F SYMDEN= F
TOLZ = 1.0E-08 TOLE = 1.0E-05
INITIAL GUESS ORBITALS GENERATED BY MOREAD ROUTINE.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
24 ORBITALS ARE OCCUPIED ( 4 CORE ORBITALS).
1=A 2=A 3=A 4=A 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
50=A 51=A 52=A 53=A 54=A 55=A 56=A
57=A 58=A 59=A 60=A 61=A 62=A 63=A
64=A 65=A 66=A 67=A 68=A 69=A 70=A
71=A 72=A 73=A 74=A 75=A 76=A 77=A
78=A 79=A 80=A 81=A 82=A 83=A 84=A
...... END OF INITIAL ORBITAL SELECTION ......
CPU TIME: STEP = 0.02 , TOTAL = 0.6 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.06 , TOTAL = 1.0 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 25.31%, TOTAL = 56.38%
--------------------
2 ELECTRON INTEGRALS
--------------------
THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
TWO ELECTRON INTEGRAL EVALUATION REQUIRES 36244 WORDS OF MEMORY.
SCHWARZ INEQUALITY OVERHEAD: 3419 INTEGRALS, T= 0.02
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 34
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 139
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 508
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1013
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 3572
II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 3263
II,JST,KST,LST = 10 1 1 1 NREC = 3 INTLOC = 730
II,JST,KST,LST = 11 1 1 1 NREC = 3 INTLOC = 3655
II,JST,KST,LST = 12 1 1 1 NREC = 6 INTLOC = 664
II,JST,KST,LST = 13 1 1 1 NREC = 9 INTLOC = 3583
II,JST,KST,LST = 14 1 1 1 NREC = 10 INTLOC = 4623
II,JST,KST,LST = 15 1 1 1 NREC = 12 INTLOC = 2375
II,JST,KST,LST = 16 1 1 1 NREC = 14 INTLOC = 1956
II,JST,KST,LST = 17 1 1 1 NREC = 21 INTLOC = 171
II,JST,KST,LST = 18 1 1 1 NREC = 30 INTLOC = 2245
II,JST,KST,LST = 19 1 1 1 NREC = 33 INTLOC = 2407
II,JST,KST,LST = 20 1 1 1 NREC = 37 INTLOC = 454
II,JST,KST,LST = 21 1 1 1 NREC = 41 INTLOC = 2724
II,JST,KST,LST = 22 1 1 1 NREC = 56 INTLOC = 1204
II,JST,KST,LST = 23 1 1 1 NREC = 75 INTLOC = 4929
II,JST,KST,LST = 24 1 1 1 NREC = 80 INTLOC = 547
II,JST,KST,LST = 25 1 1 1 NREC = 85 INTLOC = 4063
II,JST,KST,LST = 26 1 1 1 NREC = 93 INTLOC = 2591
II,JST,KST,LST = 27 1 1 1 NREC = 115 INTLOC = 3734
II,JST,KST,LST = 28 1 1 1 NREC = 148 INTLOC = 4003
II,JST,KST,LST = 29 1 1 1 NREC = 155 INTLOC = 545
II,JST,KST,LST = 30 1 1 1 NREC = 163 INTLOC = 1379
II,JST,KST,LST = 31 1 1 1 NREC = 174 INTLOC = 1712
II,JST,KST,LST = 32 1 1 1 NREC = 204 INTLOC = 4469
II,JST,KST,LST = 33 1 1 1 NREC = 251 INTLOC = 2746
II,JST,KST,LST = 34 1 1 1 NREC = 264 INTLOC = 3092
II,JST,KST,LST = 35 1 1 1 NREC = 282 INTLOC = 2854
II,JST,KST,LST = 36 1 1 1 NREC = 297 INTLOC = 666
II,JST,KST,LST = 37 1 1 1 NREC = 317 INTLOC = 509
II,JST,KST,LST = 38 1 1 1 NREC = 331 INTLOC = 4037
II,JST,KST,LST = 39 1 1 1 NREC = 351 INTLOC = 1188
II,JST,KST,LST = 40 1 1 1 NREC = 366 INTLOC = 1999
II,JST,KST,LST = 41 1 1 1 NREC = 386 INTLOC = 3038
II,JST,KST,LST = 42 1 1 1 NREC = 403 INTLOC = 4140
II,JST,KST,LST = 43 1 1 1 NREC = 427 INTLOC = 1500
II,JST,KST,LST = 44 1 1 1 NREC = 446 INTLOC = 3876
II,JST,KST,LST = 45 1 1 1 NREC = 472 INTLOC = 1688
II,JST,KST,LST = 46 1 1 1 NREC = 488 INTLOC = 3061
II,JST,KST,LST = 47 1 1 1 NREC = 511 INTLOC = 1287
II,JST,KST,LST = 48 1 1 1 NREC = 529 INTLOC = 2232
II,JST,KST,LST = 49 1 1 1 NREC = 553 INTLOC = 4076
II,JST,KST,LST = 50 1 1 1 NREC = 572 INTLOC = 827
II,JST,KST,LST = 51 1 1 1 NREC = 595 INTLOC = 4153
II,JST,KST,LST = 52 1 1 1 NREC = 616 INTLOC = 3457
II,JST,KST,LST = 53 1 1 1 NREC = 647 INTLOC = 519
II,JST,KST,LST = 54 1 1 1 NREC = 672 INTLOC = 2213
II,JST,KST,LST = 55 1 1 1 NREC = 707 INTLOC = 1330
II,JST,KST,LST = 56 1 1 1 NREC = 737 INTLOC = 4438
SCHWARZ INEQUALITY TEST SKIPPED 565764 INTEGRAL BLOCKS.
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 3891183
779 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 3.41 , TOTAL = 4.0 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 3.41 , TOTAL = 4.4 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 99.83%, TOTAL = 90.00%
------------------- ---------------------------------------
-MC QDPT2 (MR MP2)- PROGRAM WRITTEN BY H.NAKANO AND K.HIRAO
COMPLETELY REDESIGNED BY ALEX GRANOVSKY
------------------- ---------------------------------------
********** ROUTINE MQMOSY **********************************************
THE SYMMETRY OF EACH ORBITAL IS
1= 1,A 2= 1,A 3= 1,A 4= 1,A 5= 1,A 6= 1,A
7= 1,A 8= 1,A 9= 1,A 10= 1,A 11= 1,A 12= 1,A
13= 1,A 14= 1,A 15= 1,A 16= 1,A 17= 1,A 18= 1,A
19= 1,A 20= 1,A 21= 1,A 22= 1,A 23= 1,A 24= 1,A
25= 1,A 26= 1,A 27= 1,A 28= 1,A 29= 1,A 30= 1,A
31= 1,A 32= 1,A 33= 1,A 34= 1,A 35= 1,A 36= 1,A
37= 1,A 38= 1,A 39= 1,A 40= 1,A 41= 1,A 42= 1,A
43= 1,A 44= 1,A 45= 1,A 46= 1,A 47= 1,A 48= 1,A
49= 1,A 50= 1,A 51= 1,A 52= 1,A 53= 1,A 54= 1,A
55= 1,A 56= 1,A 57= 1,A 58= 1,A 59= 1,A 60= 1,A
61= 1,A 62= 1,A 63= 1,A 64= 1,A 65= 1,A 66= 1,A
67= 1,A 68= 1,A 69= 1,A 70= 1,A 71= 1,A 72= 1,A
73= 1,A 74= 1,A 75= 1,A 76= 1,A 77= 1,A 78= 1,A
79= 1,A 80= 1,A 81= 1,A 82= 1,A 83= 1,A 84= 1,A
*** SYMMETRY OF ACTIVE ORBITALS ***
-----------------------------------------------------------------------
1. 2. 3. 4. 5. 6. 7. 8. 9. 10.
1. 1 1 1 1 1 1 1 1 1 1
-----------------------------------------------------------------------
CPU TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.28 , TOTAL = 4.7 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 84.72%
***** CPU TIME FOR MQMOSY = 0.000 SEC.
********** ROUTINE MQSORD **********************************************
### RESULTS ###
ORBITALS ARE ARRANGED IN THE ORDER WITH THE SAME SYMMETRIES REPEATED.
SYM. 1 2 3 4 5 6 7 8
-----------------------------------------------------------------------
FZC / 1- 4/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/
DOC / 5- 20/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/
ACT / 21- 30/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/
EXT / 31- 84/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/
-----------------------------------------------------------------------
CPU TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 84.71%
***** CPU TIME FOR MQSORD = 0.000 SEC.
********** ROUTINE MQCONF **********************************************
### RESULTS ###
NUMBER OF ORBITAL CONFIGURATIONS = 6765
MAXIMUM NUMBER OF SPIN FUNCTIONS = 14
NUMBER OF CSFS = 13860
CPU TIME: STEP = 0.03 , TOTAL = 4.0 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.02 , TOTAL = 4.7 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 139.37%, TOTAL = 84.97%
***** CPU TIME FOR MQCONF = 0.031 SEC.
********** ROUTINE MQCIG1 **********************************************
CPU TIME: STEP = 0.39 , TOTAL = 4.4 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.40 , TOTAL = 5.1 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 98.21%, TOTAL = 86.00%
***** CPU TIME FOR MQCIG1 = 0.391 SEC.
********** ROUTINE MQPTG1 **********************************************
CPU TIME: STEP = 0.47 , TOTAL = 4.9 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.55 , TOTAL = 5.7 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 85.20%, TOTAL = 85.93%
***** CPU TIME FOR MQPTG1 = 0.469 SEC.
********** ROUTINE MQSYM **********************************************
### RESULTS ###
# OF SYMMETRY ADAPTED CSFS = 13860
CPU TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.91%
***** CPU TIME FOR MQSYM = 0.000 SEC.
********** ROUTINE MQTRF **********************************************
CPU TIME FOR MQHTRN = 0.000 SEC.
NREAD FOR SUB.MQORD1 = 1
CPU TIME FOR MQORD1 = 0.469 SEC.
CPU TIME FOR MQTRF1 = 0.422 SEC.
NREAD FOR SUB.MQORD2 = 1
CPU TIME FOR MQORD2 = 0.016 SEC.
CPU TIME FOR MQTRF2 = 0.000 SEC.
CPU TIME: STEP = 0.91 , TOTAL = 5.8 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 1.73 , TOTAL = 7.4 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 52.44%, TOTAL = 78.08%
***** CPU TIME FOR MQTRF = 0.906 SEC.
********** ROUTINE MQCACI **********************************************
##########################
### CAS-CI RESULTS ###
##########################
*** NUMBER OF FILE-READ ***
NREAD = 20
*** CAS-CI ENERGIES ***
ENERGY DIF-ENE DIF-VEC
1 -169.633200773207 -2.3803D-13 2.4810D-07
2 -169.629878542726 -3.1974D-14 3.9075D-07
*** EIGENVECTORS ***
.......................................................................
1 2 3 4 5
.......................................................................
1 LABEL 30 150 3 51 46
VALUE 8.523D-01 -1.988D-01 -1.910D-01 -1.772D-01 -1.769D-01
2 LABEL 1 14 46 3 30
VALUE -8.459D-01 2.648D-01 2.273D-01 -1.744D-01 -1.350D-01
.......................................................................
6 7 8 9 10
.......................................................................
1 LABEL 117 1 17 208 33
VALUE 1.546D-01 -1.043D-01 9.374D-02 7.330D-02 -7.099D-02
2 LABEL 33 147 6 8589 17
VALUE -1.104D-01 9.400D-02 -6.412D-02 6.134D-02 5.908D-02
.......................................................................
CPU TIME: STEP = 1.91 , TOTAL = 7.7 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 1.94 , TOTAL = 9.3 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 98.29%, TOTAL = 82.28%
***** CPU TIME FOR MQCACI = 1.906 SEC.
********** ROUTINE MQFORB **********************************************
### RESULTS ###
*** ONE PARTICLE DENSITY MATRIX ***
-----------------------------------------------------------------------
1 2 3 4 5
1 1.975171D+00
2 3.205687D-09 1.957785D+00
3 -1.750392D-08-2.365171D-07 1.420789D+00
4 1.535182D-08-1.604879D-08 1.290876D-06 1.740582D+00
5 1.122656D-07-1.738788D-08-4.174994D-07-3.704620D-07 1.196053D-02
6 3.277476D-07 2.133587D-07-2.224026D-06 7.790151D-07-6.306501D-08
7 -7.236756D-08-8.414860D-08-9.543914D-08 5.281467D-08 4.254415D-09
8 -1.512224D-07 5.617975D-07-1.322591D-07-2.281382D-07-1.125776D-08
9 -4.614513D-08-4.094224D-07-2.526850D-06-4.800413D-07 5.921265D-08
10 -1.098837D-08 3.016346D-08-2.101660D-07-7.351709D-08-1.540580D-08
-----------------------------------------------------------------------
6 7 8 9 10
6 6.843948D-01
7 -1.786455D-07 1.721188D-02
8 1.849621D-07-2.328069D-09 3.976598D-02
9 -1.795687D-06-8.489502D-08-1.185013D-07 1.267817D-01
10 -1.298860D-07 1.165999D-08-2.288656D-09-7.186503D-08 2.555939D-02
-----------------------------------------------------------------------
CPU TIME: STEP = 0.16 , TOTAL = 7.8 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.57 , TOTAL = 9.9 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 27.18%, TOTAL = 79.08%
***** CPU TIME FOR MQFORB = 0.156 SEC.
********** ROUTINE MQMXOL **********************************************
### RESULTS ###
*** MATRIX LORDER ***
-----------------------------------------------------------------------
1. 2. 3. 4. 5. 6. 7. 8. 9. 10.
1. 1 2 3 4 5 6 7 8 9 10
-----------------------------------------------------------------------
11. 12. 13. 14. 15. 16. 17. 18. 19. 20.
1. 11 12 13 14 15 16 17 18 19 20
-----------------------------------------------------------------------
21. 22. 23. 24. 25. 26. 27. 28. 29. 30.
1. 21 22 24 23 29 25 27 28 26 30
-----------------------------------------------------------------------
31. 32. 33. 34. 35. 36. 37. 38. 39. 40.
1. 31 32 33 34 35 36 37 38 39 40
-----------------------------------------------------------------------
41. 42. 43. 44. 45. 46. 47. 48. 49. 50.
1. 41 42 43 44 45 46 47 48 49 50
-----------------------------------------------------------------------
51. 52. 53. 54. 55. 56. 57. 58. 59. 60.
1. 51 52 53 54 55 56 57 58 59 60
-----------------------------------------------------------------------
61. 62. 63. 64. 65. 66. 67. 68. 69. 70.
1. 61 62 63 64 65 66 67 68 69 70
-----------------------------------------------------------------------
71. 72. 73. 74. 75. 76. 77. 78. 79. 80.
1. 71 72 73 74 75 76 77 78 79 80
-----------------------------------------------------------------------
81. 82. 83. 84.
1. 81 82 83 84
-----------------------------------------------------------------------
*** OVERLAP ***
-----------------------------------------------------------------------
1 2 3 4 5
1 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00
-----------------------------------------------------------------------
6 7 8 9 10
1 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00
-----------------------------------------------------------------------
11 12 13 14 15
1 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00
-----------------------------------------------------------------------
16 17 18 19 20
1 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00
-----------------------------------------------------------------------
21 22 23 24 25
1 9.920995D-01 9.946486D-01 9.788173D-01 9.709661D-01 6.340975D-01
-----------------------------------------------------------------------
26 27 28 29 30
1 9.974592D-01 5.540938D-01 7.756346D-01 9.922236D-01 7.401708D-01
-----------------------------------------------------------------------
31 32 33 34 35
1 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00
-----------------------------------------------------------------------
36 37 38 39 40
1 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00
-----------------------------------------------------------------------
41 42 43 44 45
1 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00
-----------------------------------------------------------------------
46 47 48 49 50
1 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00
-----------------------------------------------------------------------
51 52 53 54 55
1 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00
-----------------------------------------------------------------------
56 57 58 59 60
1 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00
-----------------------------------------------------------------------
61 62 63 64 65
1 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00
-----------------------------------------------------------------------
66 67 68 69 70
1 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00
-----------------------------------------------------------------------
71 72 73 74 75
1 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00
-----------------------------------------------------------------------
76 77 78 79 80
1 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00
-----------------------------------------------------------------------
81 82 83 84
1 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00
-----------------------------------------------------------------------
CPU TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.9 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 79.04%
***** CPU TIME FOR MQMXOL = 0.000 SEC.
********** ROUTINE MQMOSY **********************************************
CPU TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 79.04%
***** CPU TIME FOR MQMOSY = 0.000 SEC.
********** ROUTINE MQTRF **********************************************
CPU TIME FOR MQHTRN = 0.000 SEC.
CPU TIME FOR MQTRF1 = 0.875 SEC.
NREAD FOR SUB.MQORD2 = 1
CPU TIME FOR MQORD2 = 0.281 SEC.
CPU TIME FOR MQTRF2 = 0.500 SEC.
CPU TIME: STEP = 1.75 , TOTAL = 9.6 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 2.08 , TOTAL = 12.0 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 84.11%, TOTAL = 79.92%
***** CPU TIME FOR MQTRF = 1.750 SEC.
********** ROUTINE MQCACI **********************************************
##########################
### CAS-CI RESULTS ###
##########################
*** NUMBER OF FILE-READ ***
NREAD = 19
*** CAS-CI ENERGIES ***
ENERGY DIF-ENE DIF-VEC
1 -169.633200773207 -7.0699D-13 4.4672D-07
2 -169.629878542727 -1.8829D-13 2.1635D-07
*** EIGENVECTORS ***
.......................................................................
1 2 3 4 5
.......................................................................
1 LABEL 30 3 150 117 46
VALUE 7.961D-01 -3.536D-01 -2.266D-01 1.333D-01 -1.328D-01
2 LABEL 1 46 14 147 33
VALUE 8.571D-01 -2.620D-01 -1.931D-01 -1.705D-01 1.361D-01
.......................................................................
6 7 8 9 10
.......................................................................
1 LABEL 17 14 147 208 51
VALUE 1.192D-01 1.184D-01 -1.151D-01 1.025D-01 -8.170D-02
2 LABEL 3 30 6 17 26
VALUE 8.755D-02 8.176D-02 6.822D-02 -6.212D-02 -5.649D-02
.......................................................................
CPU TIME: STEP = 1.77 , TOTAL = 11.3 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 1.78 , TOTAL = 13.8 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 99.14%, TOTAL = 82.40%
***** CPU TIME FOR MQCACI = 1.766 SEC.
********** ROUTINE MQORB2 **********************************************
### RESULTS ###
*** ONE PARTICLE DENSITY MATRIX ***
-----------------------------------------------------------------------
1 2 3 4 5
1 1.971989D+00
2 3.119776D-03 1.956031D+00
3 3.334810D-03 1.186719D-02 1.431178D+00
4 2.673460D-02-1.437740D-02-6.088950D-02 1.730255D+00
5 -2.645811D-03 9.156719D-05-1.781323D-02-1.017405D-02 1.900122D-02
6 1.604589D-02-2.534766D-02 3.941713D-02-3.139903D-02 1.316557D-03
7 2.740188D-05 9.416869D-04 7.726575D-03-6.221013D-03 2.652779D-03
8 -4.525950D-03 2.956464D-03 1.806637D-03 1.934487D-03 1.116521D-03
9 2.627909D-03-5.450404D-03-1.574931D-02 3.449032D-02-3.004566D-03
10 8.178994D-05-4.528435D-04 3.064576D-03 4.425016D-03 5.291437D-03
-----------------------------------------------------------------------
6 7 8 9 10
6 6.872501D-01
7 -6.264167D-03 2.559219D-02
8 -5.440518D-03-1.121031D-02 3.095562D-02
9 1.704094D-02 8.435391D-03 8.924712D-03 1.267189D-01
10 -3.670865D-03-3.311731D-04-2.211532D-04-1.525920D-03 2.102912D-02
-----------------------------------------------------------------------
*** ORBITAL ENERGIES ***
-----------------------------------------------------------------------
1 2 3 4 5
1 -1.121668D+01-1.120853D+01-1.120516D+01-1.120451D+01-9.688890D-01
-----------------------------------------------------------------------
6 7 8 9 10
1 -9.464299D-01-9.368803D-01-8.978398D-01-6.693561D-01-5.904452D-01
-----------------------------------------------------------------------
11 12 13 14 15
1 -5.750234D-01-5.720365D-01-5.587042D-01-5.571107D-01-5.512627D-01
-----------------------------------------------------------------------
16 17 18 19 20
1 -5.503228D-01-5.482857D-01-5.440029D-01-4.834825D-01-4.384042D-01
-----------------------------------------------------------------------
21 22 23 24 25
1 -5.292003D-01-4.051024D-01-1.797047D-01-2.493702D-01 3.135470D-01
-----------------------------------------------------------------------
26 27 28 29 30
1 -8.406163D-02 2.129508D-01 2.308796D-01 7.660492D-02 4.572745D-01
-----------------------------------------------------------------------
31 32 33 34 35
1 2.135258D-01 2.251271D-01 2.810800D-01 2.894010D-01 2.936381D-01
-----------------------------------------------------------------------
36 37 38 39 40
1 3.072286D-01 3.171988D-01 3.349982D-01 3.368801D-01 3.420301D-01
-----------------------------------------------------------------------
41 42 43 44 45
1 3.728793D-01 3.762006D-01 3.944297D-01 4.090678D-01 4.104943D-01
-----------------------------------------------------------------------
46 47 48 49 50
1 4.250584D-01 4.298674D-01 4.524294D-01 4.612793D-01 4.704664D-01
-----------------------------------------------------------------------
51 52 53 54 55
1 4.849263D-01 5.065992D-01 5.110123D-01 5.163012D-01 5.278473D-01
-----------------------------------------------------------------------
56 57 58 59 60
1 5.324933D-01 5.483117D-01 5.538904D-01 5.632131D-01 5.781988D-01
-----------------------------------------------------------------------
61 62 63 64 65
1 5.870144D-01 6.356436D-01 6.615033D-01 7.020402D-01 7.322625D-01
-----------------------------------------------------------------------
66 67 68 69 70
1 1.196394D+00 1.241547D+00 1.286693D+00 1.312264D+00 1.337217D+00
-----------------------------------------------------------------------
71 72 73 74 75
1 1.359405D+00 1.383300D+00 1.397342D+00 1.400643D+00 1.413972D+00
-----------------------------------------------------------------------
76 77 78 79 80
1 1.422403D+00 1.435994D+00 1.442888D+00 1.457243D+00 1.479079D+00
-----------------------------------------------------------------------
81 82 83 84
1 1.495822D+00 6.784247D+00 9.342932D+00 1.134171D+01
-----------------------------------------------------------------------
CPU TIME: STEP = 0.09 , TOTAL = 11.4 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.09 , TOTAL = 13.9 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 101.83%, TOTAL = 82.53%
***** CPU TIME FOR MQORB2 = 0.094 SEC.
********** ROUTINE MQOCF1 **********************************************
### RESULTS ###
# OF OCF(OLD) ---> # OF OCF(NEW)
6765 6765
CPU TIME: STEP = 0.02 , TOTAL = 11.5 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 13.9 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 322.53%, TOTAL = 82.62%
***** CPU TIME FOR MQOCF1 = 0.016 SEC.
********** ROUTINE MQOCF2 **********************************************
### RESULTS ###
# OF OCF(OLD) ---> # OF OCF(NEW)
6765 6765
CPU TIME: STEP = 0.00 , TOTAL = 11.5 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 13.9 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 82.62%
***** CPU TIME FOR MQOCF2 = 0.000 SEC.
********** ROUTINE MQCOND **********************************************
### RESULTS ###
CONDENSED CSF LABELS ARE MADE.
# OF CSF(OLD) ---> # OF CSF(NEW)
13860 13860
CPU TIME: STEP = 0.02 , TOTAL = 11.5 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.02 , TOTAL = 13.9 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 94.87%, TOTAL = 82.63%
***** CPU TIME FOR MQCOND = 0.016 SEC.
********** ROUTINE MQLPR1 **********************************************
*** FROZEN CORE ENERGY (INCLUDING DOC MOS) ***
ECORE = -332.06209700
CPU TIME: STEP = 0.02 , TOTAL = 11.5 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 13.9 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 128.91%, TOTAL = 82.67%
***** CPU TIME FOR MQLPR1 = 0.016 SEC.
********** ROUTINE MQLPR2 **********************************************
NREAD FOR SUB.MQLPR2 = 1
CPU TIME: STEP = 0.06 , TOTAL = 11.5 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.06 , TOTAL = 14.0 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 96.49%, TOTAL = 82.74%
***** CPU TIME FOR MQLPR2 = 0.063 SEC.
********** ROUTINE MQLMB1 **********************************************
CPU TIME FOR 0-BODY TERMS = 2.500 SEC.
CPU TIME FOR 1-BODY TERMS = 12.547 SEC.
CPU TIME: STEP = 15.05 , TOTAL = 26.6 SECONDS ( 0.4 MIN)
WALL CLOCK TIME: STEP = 9.14 , TOTAL = 23.1 SECONDS ( 0.4 MIN)
CPU UTILIZATION: STEP = 164.60%, TOTAL = 115.14%
***** CPU TIME FOR MQLMB1 = 15.047 SEC.
********** ROUTINE MQLMB2 **********************************************
CPU TIME: STEP = 80.25 , TOTAL = 106.8 SECONDS ( 1.8 MIN)
WALL CLOCK TIME: STEP = 42.01 , TOTAL = 65.1 SECONDS ( 1.1 MIN)
CPU UTILIZATION: STEP = 191.02%, TOTAL = 164.10%
***** CPU TIME FOR MQLMB2 = 80.250 SEC.
********** ROUTINE MQLMB3 **********************************************
CPU TIME: STEP = 179.50 , TOTAL = 286.3 SECONDS ( 4.8 MIN)
WALL CLOCK TIME: STEP = 91.44 , TOTAL = 156.5 SECONDS ( 2.6 MIN)
CPU UTILIZATION: STEP = 196.31%, TOTAL = 182.91%
***** CPU TIME FOR MQLMB3 = 179.500 SEC.
********** ROUTINE MQLMBR **********************************************
NREAD FOR SUB.MQLMBR = 1
CPU TIME FOR 0-BODY TERMS = 10.281 SEC.
CPU TIME FOR 1-BODY TERMS = 28.406 SEC.
CPU TIME FOR 2-BODY TERMS = 45.484 SEC.
CPU TIME: STEP = 84.19 , TOTAL = 370.5 SECONDS ( 6.2 MIN)
WALL CLOCK TIME: STEP = 42.19 , TOTAL = 198.7 SECONDS ( 3.3 MIN)
CPU UTILIZATION: STEP = 199.54%, TOTAL = 186.44%
***** CPU TIME FOR MQLMBR = 84.188 SEC.
********** ROUTINE MQLMB1 **********************************************
CPU TIME FOR 1-BODY TERMS = 12.016 SEC.
CPU TIME: STEP = 12.02 , TOTAL = 382.5 SECONDS ( 6.4 MIN)
WALL CLOCK TIME: STEP = 6.14 , TOTAL = 204.9 SECONDS ( 3.4 MIN)
CPU UTILIZATION: STEP = 195.57%, TOTAL = 186.72%
***** CPU TIME FOR MQLMB1 = 12.016 SEC.
********** ROUTINE MQLMB2 **********************************************
CPU TIME: STEP = 80.28 , TOTAL = 462.8 SECONDS ( 7.7 MIN)
WALL CLOCK TIME: STEP = 42.00 , TOTAL = 246.9 SECONDS ( 4.1 MIN)
CPU UTILIZATION: STEP = 191.14%, TOTAL = 187.47%
***** CPU TIME FOR MQLMB2 = 80.281 SEC.
********** ROUTINE MQLMB3 **********************************************
CPU TIME: STEP = 178.89 , TOTAL = 641.7 SECONDS ( 10.7 MIN)
WALL CLOCK TIME: STEP = 89.82 , TOTAL = 336.7 SECONDS ( 5.6 MIN)
CPU UTILIZATION: STEP = 199.17%, TOTAL = 190.59%
***** CPU TIME FOR MQLMB3 = 178.891 SEC.
********** ROUTINE MQLMBR **********************************************
NREAD FOR SUB.MQLMBR = 1
CPU TIME FOR 1-BODY TERMS = 28.391 SEC.
CPU TIME FOR 2-BODY TERMS = 45.484 SEC.
CPU TIME: STEP = 73.89 , TOTAL = 715.6 SECONDS ( 11.9 MIN)
WALL CLOCK TIME: STEP = 37.01 , TOTAL = 373.7 SECONDS ( 6.2 MIN)
CPU UTILIZATION: STEP = 199.65%, TOTAL = 191.49%
***** CPU TIME FOR MQLMBR = 73.891 SEC.
********** ROUTINE MQGETE **********************************************
############################
### MC-QDPT2 RESULTS ###
############################
*** EFFECTIVE HAMILTONIAN (0-2) ***
-----------------------------------------------------------------------
1 2
1 -1.700702D+02
2 -2.155346D-07-1.700640D+02
-----------------------------------------------------------------------
*** ZERO-TH ORDER ENERGIES ***
-----------------------------------------------------------------------
STATE 0-TH
1 -112.94340359363920000000
2 -113.03907676386340000000
-----------------------------------------------------------------------
*** DIAGONAL ELEMENTS OF EFFECTIVE HAMILTONIAN ***
-----------------------------------------------------------------------
STATE 2ND
1 -170.07024907714450000000
2 -170.06402413118890000000
-----------------------------------------------------------------------
*** MC-QDPT2 ENERGIES ***
-----------------------------------------------------------------------
STATE 1ST ORDER 2ND ORDER
1 E(MCSCF)= -169.6332007732 E(MP2)= -170.0702490772
2 E(MCSCF)= -169.6298785427 E(MP2)= -170.0640241312
-----------------------------------------------------------------------
*** EIGENVECTORS ***
FIRST ORDER
.......................................................................
1 2 3 4 5
.......................................................................
1 LABEL 30 3 150 117 46
VALUE 7.961D-01 -3.536D-01 -2.266D-01 1.333D-01 -1.328D-01
2 LABEL 1 46 14 147 33
VALUE 8.571D-01 -2.620D-01 -1.931D-01 -1.705D-01 1.361D-01
.......................................................................
6 7 8 9 10
.......................................................................
1 LABEL 17 14 147 208 51
VALUE 1.192D-01 1.184D-01 -1.151D-01 1.025D-01 -8.170D-02
2 LABEL 3 30 6 17 26
VALUE 8.755D-02 8.176D-02 6.822D-02 -6.212D-02 -5.649D-02
.......................................................................
SECOND ORDER
.......................................................................
1 2 3 4 5
.......................................................................
1 LABEL 30 3 150 117 46
VALUE -7.961D-01 3.536D-01 2.266D-01 -1.333D-01 1.328D-01
2 LABEL 1 46 14 147 33
VALUE -8.571D-01 2.620D-01 1.931D-01 1.704D-01 -1.361D-01
.......................................................................
6 7 8 9 10
.......................................................................
1 LABEL 17 14 147 208 51
VALUE -1.192D-01 -1.184D-01 1.151D-01 -1.025D-01 8.170D-02
2 LABEL 3 30 6 17 26
VALUE -8.756D-02 -8.173D-02 -6.822D-02 6.213D-02 5.649D-02
.......................................................................
EIGENVECTORS OF THE EFFECTIVE HAMILTONIAN
1 2
-170.070249-170.064024
1 -1.000000 0.000035
2 -0.000035 -1.000000
EIGENVALUES OF THE NON-SYMMETRIC EFFECTIVE HAMILTONIAN
1 -170.07024907566180000000 + I * 0.00000000000000000000
2 -170.06402413267160000000 + I * 0.00000000000000000000
OVERLAP NORM MATRIX OF NON-ORTHOGONAL EIGENVECTORS
1 2
1 1.0000000 0.0009785
2 0.0009785 1.0000000
ZERO-ORDER PROPERTIES FOR STATE # 1
DENSITY MATRIX OVER ACTIVE MO-S
1 2 3 4 5
1 1.9706910
2 0.0036346 1.9572142
3 0.0273541 0.0024994 1.0766001
4 0.0330376 -0.0146104 -0.2745722 1.6869177
5 -0.0012451 -0.0114711 -0.0722251 -0.0318295 0.0164590
6 0.0333187 -0.0350687 0.1445762 -0.1229455 -0.0018420
7 -0.0006756 -0.0244141 0.0447240 0.0108788 0.0014250
8 -0.0142767 0.0368867 -0.0170436 -0.0385255 0.0009665
9 0.0063966 -0.0118833 0.1250672 0.0047647 -0.0018737
10 -0.0010930 0.0062542 0.0027861 0.0096632 0.0057656
6 7 8 9 10
6 1.0340220
7 -0.0035800 0.0187948
8 -0.0081409 -0.0097302 0.0309624
9 -0.0110349 0.0111357 0.0178411 0.1876923
10 -0.0016049 0.0001221 -0.0002927 -0.0049435 0.0206466
--------------------------------
ZERO-ORDER QDPT NATURAL ORBITALS
--------------------------------
1 2 3 4 5
1.9752 1.9602 1.8276 1.0799 0.9133
1 SI 1 S 0.099961 0.014483 -0.120542 -0.169922 -0.103433
2 SI 1 S 0.094659 0.087131 -0.188716 -0.277518 -0.174023
3 SI 1 X -0.071223 0.332245 -0.020039 -0.089444 -0.023874
4 SI 1 Y -0.022402 0.068307 -0.147227 0.269914 0.316364
5 SI 1 Z 0.013203 0.020259 0.275250 0.057667 0.149567
6 SI 1 X 0.005532 0.142982 0.004148 -0.098874 -0.009062
7 SI 1 Y 0.006399 0.033905 -0.164961 0.300717 0.303778
8 SI 1 Z 0.025320 0.008399 0.292877 0.004124 0.153287
9 SI 2 S 0.069581 -0.193582 0.039801 0.050401 0.037189
10 SI 2 S 0.090904 -0.267897 0.083808 0.094580 0.073687
11 SI 2 X 0.092704 -0.242289 0.117678 -0.002480 0.096044
12 SI 2 Y 0.016667 -0.047384 -0.076796 0.096657 -0.048536
13 SI 2 Z -0.016145 0.068626 0.187857 -0.192413 0.148622
14 SI 2 X 0.071362 -0.192588 0.108843 -0.028769 0.096670
15 SI 2 Y -0.002621 -0.035114 -0.120281 0.159310 -0.046219
16 SI 2 Z -0.020570 0.042813 0.264675 -0.250663 0.215717
17 SI 3 S -0.213316 0.068533 0.107346 0.167895 -0.086780
18 SI 3 S -0.180968 0.154080 0.131534 0.351236 -0.195754
19 SI 3 X 0.124591 -0.116030 -0.008162 -0.023815 -0.097784
20 SI 3 Y -0.188053 -0.172460 -0.121613 -0.201413 0.128248
21 SI 3 Z -0.108714 -0.116498 0.093690 0.157240 -0.252632
22 SI 3 X 0.039647 -0.090159 -0.029791 0.018797 -0.117308
23 SI 3 Y -0.043936 -0.067119 -0.120874 -0.201482 0.215151
24 SI 3 Z 0.010378 -0.085774 0.135681 0.188784 -0.254790
25 C 4 S 0.003986 -0.012475 0.003883 0.010446 0.010377
26 C 4 S -0.010929 0.028993 -0.006331 -0.014006 -0.012485
27 C 4 S -0.005077 0.034600 -0.027178 -0.080670 -0.088801
28 C 4 X -0.016822 0.052706 -0.021309 -0.038846 -0.047907
29 C 4 Y 0.005410 -0.021596 0.018720 0.009799 0.029149
30 C 4 Z 0.011322 -0.035242 -0.018127 0.060606 0.007307
31 C 4 X -0.015120 0.062093 -0.028680 -0.028690 -0.054750
32 C 4 Y -0.007474 0.015947 0.043990 -0.015576 0.040098
33 C 4 Z 0.000442 -0.009367 -0.049450 0.077079 -0.015593
34 C 5 S 0.006538 -0.017491 0.004771 -0.004666 -0.007381
35 C 5 S -0.009845 0.029538 -0.006348 0.004039 0.007859
36 C 5 S -0.042681 0.100778 -0.044088 0.052399 0.063745
37 C 5 X -0.018060 0.047620 -0.018046 0.021101 0.018274
38 C 5 Y -0.024517 0.067383 -0.006194 -0.006470 0.029051
39 C 5 Z -0.001426 0.005495 -0.031519 0.022045 -0.027784
40 C 5 X -0.024976 0.069022 -0.023346 0.005789 -0.001508
41 C 5 Y -0.015032 0.039939 -0.005540 0.002294 0.039425
42 C 5 Z 0.006186 -0.007023 -0.060782 0.047058 -0.045532
43 C 6 S 0.068390 0.026281 0.008562 0.023231 0.001593
44 C 6 S -0.121366 -0.042851 -0.018020 -0.040618 0.006799
45 C 6 S -0.272442 -0.131615 -0.036082 -0.144351 -0.044376
46 C 6 X -0.123326 -0.039623 -0.007514 -0.026750 0.025450
47 C 6 Y 0.411114 0.158273 0.049562 0.141632 -0.013286
48 C 6 Z 0.107169 0.044742 -0.003695 0.019038 0.030773
49 C 6 X -0.052516 -0.000358 0.016066 -0.021868 0.006495
50 C 6 Y 0.163081 0.086002 0.043096 0.094496 0.008327
51 C 6 Z 0.031979 0.035036 -0.014132 -0.021369 0.057352
52 C 7 S -0.019716 0.011191 0.001752 0.012591 -0.011669
53 C 7 S 0.026684 -0.014973 -0.010730 -0.017862 0.018737
54 C 7 S 0.131675 -0.086675 0.025656 -0.087699 0.077087
55 C 7 X -0.082700 0.049346 0.004138 0.052549 -0.033295
56 C 7 Y 0.004031 0.024934 0.009289 0.020758 -0.032058
57 C 7 Z 0.062282 -0.015750 -0.023827 -0.063760 0.059493
58 C 7 X -0.068595 0.046168 -0.003212 0.028279 0.002053
59 C 7 Y 0.008451 0.027170 0.018686 0.041923 -0.056568
60 C 7 Z 0.051397 -0.006108 0.000698 -0.063045 0.061798
61 H 8 S -0.000003 -0.001690 -0.028065 0.031882 -0.019169
62 H 8 S 0.008374 -0.020511 -0.023826 0.046694 -0.009702
63 H 9 S -0.004183 0.009710 0.011969 -0.015820 0.008861
64 H 9 S 0.006578 -0.011508 -0.002029 0.003464 0.011901
65 H 10 S 0.005659 -0.017587 0.018375 -0.001173 0.021468
66 H 10 S 0.006262 -0.009508 0.025999 0.004272 0.030676
67 H 11 S 0.006882 -0.018627 0.022791 -0.020592 0.005092
68 H 11 S 0.010114 -0.024566 0.035144 -0.039369 -0.003775
69 H 12 S -0.004512 0.012426 0.009468 -0.008283 0.013206
70 H 12 S 0.007538 -0.011263 -0.000953 -0.001870 0.005355
71 H 13 S 0.001698 -0.004525 -0.029473 0.028346 -0.025498
72 H 13 S 0.004423 -0.022400 -0.031448 0.038169 -0.027921
73 H 14 S -0.021518 -0.018307 -0.001757 -0.000129 -0.002858
74 H 14 S -0.027496 -0.007396 0.011505 0.009084 -0.029104
75 H 15 S 0.006030 0.007209 0.015784 0.028763 -0.035568
76 H 15 S -0.001195 0.011836 0.035525 0.043521 -0.050197
77 H 16 S -0.005058 0.020334 -0.014166 -0.009133 0.023720
78 H 16 S -0.016882 0.036467 -0.023371 0.004731 0.011805
79 H 17 S 0.030889 0.022993 -0.005483 0.004387 0.034924
80 H 17 S 0.075372 0.036965 -0.011273 0.037599 0.030606
81 H 18 S 0.035749 0.013358 0.017495 0.030155 -0.027028
82 H 18 S 0.079172 0.028820 0.028261 0.057619 -0.044379
83 H 19 S 0.035885 0.003509 -0.005295 -0.005459 -0.006949
84 H 19 S 0.082925 0.023230 0.013662 0.013072 -0.022027
6 7 8 9 10
0.1721 0.0318 0.0234 0.0118 0.0047
1 SI 1 S 0.044859 -0.154102 -0.069253 -0.201016 0.021565
2 SI 1 S 0.104757 -0.486278 -0.212154 -0.629085 0.237885
3 SI 1 X -0.017343 0.599317 0.161245 -0.230466 0.001182
4 SI 1 Y 0.196556 0.024666 -0.130087 -0.174744 -0.516512
5 SI 1 Z -0.415911 -0.129295 -0.087653 -0.273070 -0.417060
6 SI 1 X -0.054148 0.713633 0.145048 -0.379930 -0.508392
7 SI 1 Y 0.249941 0.032349 -0.172766 -0.222089 -0.086396
8 SI 1 Z -0.346932 -0.115531 -0.056247 -0.381252 0.155710
9 SI 2 S 0.000684 0.305360 0.095078 0.073045 -0.004376
10 SI 2 S 0.054937 1.024423 0.307096 0.093567 -0.064114
11 SI 2 X 0.101575 0.420841 0.133254 0.233103 -0.205091
12 SI 2 Y -0.133331 0.126399 0.041271 -0.067339 0.172926
13 SI 2 Z 0.342857 -0.077802 -0.036722 -0.016628 0.080552
14 SI 2 X 0.082962 0.375084 0.056015 -0.051673 -0.588267
15 SI 2 Y -0.197607 0.043493 0.049074 -0.509276 1.201933
16 SI 2 Z 0.521257 -0.133016 -0.019689 -0.102838 0.765861
17 SI 3 S 0.051993 -0.075085 0.244045 0.192491 0.001935
18 SI 3 S 0.129102 -0.225391 0.460038 0.707350 0.040464
19 SI 3 X 0.089637 0.056451 -0.186447 -0.410101 -0.077335
20 SI 3 Y -0.077130 -0.109530 0.544293 -0.362082 -0.179210
21 SI 3 Z 0.214230 -0.053725 0.148506 -0.352374 -0.035448
22 SI 3 X 0.030463 0.160336 -0.048706 -0.297849 -0.582157
23 SI 3 Y -0.078589 -0.037540 0.408514 -0.164026 0.135098
24 SI 3 Z 0.255826 0.082723 -0.124170 -0.486684 0.095684
25 C 4 S 0.003703 0.028091 0.008511 -0.016177 0.058296
26 C 4 S 0.004723 -0.031243 -0.008507 -0.026734 0.024115
27 C 4 S -0.069979 -0.226056 -0.079438 0.304279 -0.986758
28 C 4 X -0.020408 -0.125665 -0.035473 0.042139 -0.169001
29 C 4 Y 0.024232 0.060769 0.016295 -0.028148 0.089911
30 C 4 Z -0.037497 0.085403 0.025411 -0.044895 0.121425
31 C 4 X -0.049292 -0.119015 -0.043304 0.184809 -0.399577
32 C 4 Y 0.090803 0.013623 0.016446 0.042136 0.182287
33 C 4 Z -0.080473 0.065331 0.029086 -0.049086 0.322342
34 C 5 S -0.003032 0.013397 0.005998 0.024847 -0.039273
35 C 5 S 0.004287 -0.000554 -0.004123 0.016436 -0.033409
36 C 5 S 0.016165 -0.168813 -0.045953 -0.372177 0.794694
37 C 5 X 0.004923 -0.037725 -0.019220 -0.083081 0.105691
38 C 5 Y 0.030307 -0.070931 -0.029630 -0.099156 0.109235
39 C 5 Z -0.038282 -0.015732 -0.003520 -0.006659 0.001750
40 C 5 X -0.015557 -0.104410 -0.031278 -0.120457 0.226788
41 C 5 Y 0.026869 -0.065866 -0.030430 -0.174120 0.237449
42 C 5 Z -0.125137 0.027352 0.003062 0.026030 -0.221586
43 C 6 S 0.010219 -0.028428 0.089436 -0.007078 0.004432
44 C 6 S -0.013423 0.106066 -0.455464 0.081078 0.091590
45 C 6 S -0.078460 0.126487 -0.117320 -0.109490 -0.311011
46 C 6 X -0.020267 0.048060 -0.209680 0.031353 0.077283
47 C 6 Y 0.059766 -0.206438 0.733345 -0.057270 -0.095777
48 C 6 Z -0.002428 -0.057026 0.192476 -0.001722 -0.023856
49 C 6 X -0.011905 0.009673 -0.005630 0.055251 -0.087219
50 C 6 Y 0.059467 -0.016294 -0.073994 0.036887 0.225750
51 C 6 Z -0.057573 0.031438 0.055523 0.056839 -0.180213
52 C 7 S 0.004966 0.007611 0.016174 0.010663 -0.028537
53 C 7 S -0.014283 -0.007858 -0.004155 0.010649 -0.016676
54 C 7 S 0.008015 -0.025575 -0.168624 -0.200446 0.461606
55 C 7 X 0.015162 0.034506 0.071087 0.071116 -0.095449
56 C 7 Y 0.008893 0.026282 -0.020285 0.023874 -0.028365
57 C 7 Z -0.030791 -0.005768 -0.044986 -0.005613 0.042813
58 C 7 X -0.038542 0.038107 0.133650 0.105015 -0.084165
59 C 7 Y 0.014630 0.025790 -0.091234 0.084855 -0.105278
60 C 7 Z -0.045642 -0.016374 -0.060708 0.016267 0.187453
61 H 8 S -0.042486 0.012953 0.006093 -0.016880 0.032928
62 H 8 S -0.048521 0.035720 0.000641 -0.040268 -0.106832
63 H 9 S 0.023440 -0.005820 -0.002098 -0.001121 0.004035
64 H 9 S -0.013328 0.030994 -0.006482 -0.046032 -0.074335
65 H 10 S 0.023715 0.036527 0.011201 -0.009302 0.053592
66 H 10 S 0.022537 0.049837 0.004348 0.043855 0.000322
67 H 11 S 0.019846 0.021744 0.008889 0.036158 -0.041326
68 H 11 S 0.007760 -0.000795 -0.005039 -0.008414 -0.098128
69 H 12 S 0.018923 -0.001958 -0.000559 0.010308 0.003869
70 H 12 S -0.017170 0.038645 -0.004351 -0.026177 -0.136482
71 H 13 S -0.042918 0.012914 0.006800 0.021499 -0.026545
72 H 13 S -0.039010 -0.003821 -0.002185 -0.094299 0.162588
73 H 14 S 0.004602 -0.006813 0.038276 -0.015477 -0.018428
74 H 14 S 0.005633 -0.046704 -0.023235 0.027841 -0.018469
75 H 15 S 0.013384 0.013003 -0.016624 0.005710 -0.026835
76 H 15 S 0.017168 0.005654 -0.034334 -0.053205 0.061047
77 H 16 S -0.013573 0.009920 0.016005 0.039583 -0.002440
78 H 16 S 0.013309 -0.024497 -0.028466 0.046357 -0.043541
79 H 17 S -0.009248 -0.014644 0.023853 0.041385 0.042999
80 H 17 S 0.003970 -0.072031 -0.050135 0.059566 0.235639
81 H 18 S 0.020014 -0.003608 0.010764 -0.007710 -0.004806
82 H 18 S 0.005031 0.025178 -0.037264 -0.018227 -0.136372
83 H 19 S 0.004744 0.000708 0.016414 -0.012023 -0.030110
84 H 19 S 0.014619 -0.000779 -0.053278 0.039411 -0.057807
------------------------------------------
properties for the zero-order QDPT density
------------------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -569.4836582830
TWO ELECTRON ENERGY = 227.9292848548
NUCLEAR REPULSION ENERGY = 171.9211726550
------------------
TOTAL ENERGY = -169.6332007732
ELECTRON-ELECTRON POTENTIAL ENERGY = 227.9292848548
NUCLEUS-ELECTRON POTENTIAL ENERGY = -732.7240240919
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 171.9211726550
------------------
TOTAL POTENTIAL ENERGY = -332.8735665821
TOTAL KINETIC ENERGY = 163.2403658089
VIRIAL RATIO (V/T) = 2.0391620965
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.000001 0.000003 0.000000 -0.000001 -0.002059
2 0.000110 0.000000 0.000077 0.000000 0.117831
3 0.000000 -0.000039 0.000000 0.000078 0.001734
4 1.999729 0.000000 0.000000 0.000000 0.967985
5 -0.000001 0.000000 1.999736 0.000000 0.518674
6 0.000000 1.999674 0.000000 -0.000001 0.000569
7 0.000000 0.000004 0.000000 1.999736 0.001263
8 0.000057 0.000000 0.000000 0.000000 0.093712
9 0.000047 0.000000 0.000000 0.000000 0.079022
10 0.000057 0.000000 0.000000 0.000000 0.088513
11 0.000000 0.000000 0.000063 0.000000 0.045849
12 0.000000 0.000000 0.000058 0.000000 0.038526
13 0.000000 0.000000 0.000064 0.000000 0.047735
14 0.000000 0.000000 0.000000 0.000061 0.000088
15 0.000000 0.000000 0.000000 0.000066 0.000128
16 0.000000 0.000000 0.000000 0.000060 0.000137
17 0.000000 0.000114 0.000000 0.000000 0.000081
18 0.000000 0.000122 0.000000 0.000000 0.000101
19 0.000000 0.000121 0.000000 0.000000 0.000112
6 7 8 9 10
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.009303 0.002515 0.012696 0.829043 0.044832
2 0.001263 0.018634 0.002020 0.314703 0.338299
3 0.073432 -0.000027 -0.045117 0.505905 0.054230
4 0.003659 0.532288 0.000296 0.069288 0.593816
5 -0.000029 0.982177 0.000578 0.077928 0.420180
6 0.035241 0.000014 1.326664 0.014189 0.011389
7 1.450443 0.001570 0.052380 0.080101 0.049474
8 0.000379 0.057721 0.000042 0.002931 -0.000178
9 0.000375 0.063691 0.000026 0.006378 0.272993
10 0.000315 0.050975 0.000021 0.015169 0.007103
11 0.000004 0.089023 0.000085 0.020635 0.002586
12 0.000001 0.102322 0.000045 0.003751 0.179293
13 0.000004 0.098664 0.000051 0.007607 0.001056
14 0.129869 0.000151 0.009858 0.002697 0.000744
15 0.141547 0.000191 0.003921 0.008292 0.000219
16 0.132969 0.000084 0.005424 0.025852 0.014569
17 0.007042 -0.000002 0.206673 0.013658 0.005672
18 0.009737 0.000000 0.211727 0.001164 0.003337
19 0.004445 0.000008 0.212611 0.000711 0.000384
11 12 13 14 15
2.000000 2.000000 2.000000 2.000000 2.000000
1 -0.003326 0.014669 -0.003566 0.017568 0.000257
2 0.025985 0.020835 0.018498 0.136962 0.041969
3 0.037011 0.016335 0.039025 0.055758 0.031185
4 0.551917 0.348565 0.059334 0.690911 0.221497
5 0.141790 0.098772 0.052013 0.201567 0.769943
6 0.263594 0.397922 0.646496 0.103346 0.048315
7 0.171949 0.272846 0.370348 0.119766 0.089962
8 0.117542 0.138558 0.017232 0.129462 0.093797
9 0.006410 0.007916 0.012764 0.165828 0.000237
10 0.279163 0.116577 0.005789 0.129658 0.070246
11 0.075021 0.027643 0.006434 0.023890 0.446270
12 0.002479 0.003789 0.009708 0.001801 0.055699
13 0.028915 0.044382 0.014647 0.092971 0.052397
14 0.036986 0.074999 0.142333 0.003983 0.008548
15 0.037211 0.109138 0.006021 0.043022 0.017281
16 0.027160 0.009660 0.113148 0.004182 0.015940
17 0.017001 0.022593 0.291641 0.047952 0.020322
18 0.123273 0.189839 0.015471 0.012802 0.001320
19 0.059916 0.084965 0.182663 0.018571 0.014815
16 17 18 19 20
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.001933 0.003164 0.034775 0.314343 0.008754
2 0.012364 0.004317 0.029737 0.059114 0.457862
3 0.007219 0.008583 0.018838 0.373943 0.002587
4 0.237448 0.006154 0.043993 0.058289 0.582610
5 0.866208 0.016077 0.077260 0.024282 0.736767
6 0.015454 0.311407 0.357074 0.067123 0.000756
7 0.019218 0.802979 0.609674 0.870384 0.003570
8 0.083657 0.002367 0.011050 0.004509 0.030920
9 0.100733 0.000244 0.002014 0.000379 0.060367
10 0.000449 0.000111 0.004453 0.005333 0.001342
11 0.000827 0.005348 0.026891 0.010951 0.006078
12 0.283250 0.003060 0.010528 0.003293 0.074941
13 0.351229 0.001385 0.005733 0.000957 0.032156
14 0.001108 0.017428 0.316960 0.030165 0.000127
15 0.004027 0.252346 0.121004 0.038092 0.000148
16 0.002963 0.330197 0.034719 0.066810 0.000292
17 0.006795 0.138538 0.006264 0.011448 0.000252
18 0.000676 0.093967 0.119954 0.010803 0.000015
19 0.004442 0.002329 0.169079 0.049779 0.000455
21 22 23 24 25
1.975174 1.960241 1.827602 1.079897 0.913282
1 0.087267 0.690994 0.979158 0.464312 0.437481
2 0.119493 0.757584 0.531162 0.223424 0.115957
3 0.676490 0.391278 0.329641 0.348768 0.355065
4 -0.000043 -0.001889 -0.011910 0.001653 0.000269
5 -0.002664 -0.013507 -0.012304 -0.003244 -0.001488
6 1.122050 0.134170 -0.000206 0.026183 -0.004713
7 -0.004523 -0.007006 -0.000427 0.004391 -0.001674
8 0.000086 0.000454 0.002391 0.002849 0.000568
9 0.000076 0.000433 0.000403 0.000483 0.000273
10 0.000150 0.001255 0.001576 0.000033 0.001278
11 0.000219 0.001708 0.002540 0.001521 0.000060
12 0.000197 0.001027 0.000255 0.000170 0.000184
13 0.000061 0.000635 0.002737 0.001763 0.001458
14 0.002148 0.000796 -0.000213 -0.000061 0.000592
15 0.000234 0.000393 0.000679 0.002633 0.003232
16 0.000437 0.002045 0.000803 0.000206 0.000940
17 -0.009325 0.000591 0.000051 0.000859 0.002359
18 -0.007321 0.000119 0.000998 0.003622 0.001557
19 -0.009857 -0.000840 0.000268 0.000332 -0.000117
26 27 28 29 30
0.172065 0.031775 0.023408 0.011844 0.004712
1 0.074900 0.016514 0.001345 0.004103 0.001327
2 0.074117 0.011796 0.000856 0.001812 0.002684
3 0.025540 0.001354 0.011371 0.005974 0.000843
4 -0.002486 0.000649 0.000024 -0.000044 -0.000119
5 -0.002110 0.000126 0.000007 -0.000009 -0.000097
6 -0.000070 0.001175 0.010105 -0.000007 0.000100
7 0.000036 -0.000008 -0.000270 -0.000039 -0.000037
8 0.000590 0.000036 0.000001 0.000009 -0.000034
9 0.000116 0.000015 0.000000 0.000010 -0.000025
10 0.000199 0.000110 0.000005 -0.000007 0.000012
11 0.000121 0.000017 0.000002 0.000015 0.000029
12 0.000098 -0.000014 0.000000 -0.000013 0.000037
13 0.000642 0.000003 0.000001 -0.000022 -0.000027
14 0.000013 -0.000034 0.000033 0.000003 0.000006
15 0.000101 0.000009 0.000014 -0.000004 -0.000007
16 0.000054 -0.000004 -0.000005 0.000038 0.000006
17 0.000037 0.000045 -0.000024 0.000031 0.000038
18 0.000130 -0.000012 -0.000023 0.000004 -0.000015
19 0.000037 0.000000 -0.000033 -0.000010 -0.000009
WARNING! MCSCF POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS.
IGNORE THE ABOVE DATA FOR MCSCF FUNCTIONS WHICH ARE NOT OF -FORS- TYPE.
THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY MCSCF WAVEFUNCTION.
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 SI 1 S 0.76851 0.71118
2 SI 1 S 0.76030 0.62952
3 SI 1 X 0.51680 0.47969
4 SI 1 Y 0.43872 0.43660
5 SI 1 Z 0.42135 0.41040
6 SI 1 X 0.20363 0.42282
7 SI 1 Y 0.45293 0.45969
8 SI 1 Z 0.48005 0.54500
9 SI 2 S 0.69669 0.56098
10 SI 2 S 0.47915 0.41947
11 SI 2 X 0.56603 0.54415
12 SI 2 Y 0.47646 0.47879
13 SI 2 Z 0.41206 0.41043
14 SI 2 X 0.24131 0.39069
15 SI 2 Y 0.13441 0.29408
16 SI 2 Z 0.43337 0.43702
17 SI 3 S 0.71402 0.59659
18 SI 3 S 0.60338 0.47631
19 SI 3 X 0.46067 0.45039
20 SI 3 Y 0.48805 0.48659
21 SI 3 Z 0.40736 0.39948
22 SI 3 X 0.13476 0.30313
23 SI 3 Y 0.21498 0.35482
24 SI 3 Z 0.30379 0.38666
25 C 4 S 1.99943 1.98944
26 C 4 S 0.67359 0.59483
27 C 4 S 0.86005 0.47295
28 C 4 X 0.89517 0.80338
29 C 4 Y 0.91494 0.81900
30 C 4 Z 0.89714 0.80815
31 C 4 X 0.24350 0.38408
32 C 4 Y 0.22892 0.35535
33 C 4 Z 0.24114 0.37766
34 C 5 S 1.99943 1.98952
35 C 5 S 0.67379 0.59720
36 C 5 S 0.85498 0.47428
37 C 5 X 0.90531 0.80962
38 C 5 Y 0.91121 0.83269
39 C 5 Z 0.90287 0.80508
40 C 5 X 0.20971 0.35688
41 C 5 Y 0.27313 0.40803
42 C 5 Z 0.21821 0.35149
43 C 6 S 1.99945 1.98941
44 C 6 S 0.67799 0.59768
45 C 6 S 0.83186 0.47543
46 C 6 X 0.90160 0.80485
47 C 6 Y 0.88720 0.81134
48 C 6 Z 0.90456 0.80491
49 C 6 X 0.22143 0.35125
50 C 6 Y 0.26134 0.41778
51 C 6 Z 0.20260 0.34413
52 C 7 S 1.99944 1.98952
53 C 7 S 0.67348 0.59740
54 C 7 S 0.85413 0.47583
55 C 7 X 0.91178 0.82863
56 C 7 Y 0.90531 0.80583
57 C 7 Z 0.89981 0.80998
58 C 7 X 0.24178 0.39179
59 C 7 Y 0.22057 0.34757
60 C 7 Z 0.24981 0.38192
61 H 8 S 0.51088 0.49786
62 H 8 S 0.27983 0.37140
63 H 9 S 0.51301 0.49695
64 H 9 S 0.26820 0.37084
65 H 10 S 0.51154 0.49541
66 H 10 S 0.26834 0.37064
67 H 11 S 0.51397 0.49968
68 H 11 S 0.27986 0.37814
69 H 12 S 0.51365 0.49722
70 H 12 S 0.26084 0.36894
71 H 13 S 0.51185 0.49805
72 H 13 S 0.27535 0.37305
73 H 14 S 0.51278 0.49699
74 H 14 S 0.26661 0.37159
75 H 15 S 0.51242 0.49814
76 H 15 S 0.27753 0.37488
77 H 16 S 0.51389 0.49890
78 H 16 S 0.27479 0.37659
79 H 17 S 0.51339 0.49755
80 H 17 S 0.27732 0.37672
81 H 18 S 0.51390 0.49921
82 H 18 S 0.27946 0.37498
83 H 19 S 0.51543 0.50069
84 H 19 S 0.27975 0.37621
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 3.5030914
2 0.3756975 2.8457863
3 0.3330118 -0.0476722 2.7984171
4 -0.0232199 0.2225700 0.0006670 5.7630667
5 -0.0510379 0.2192385 0.0012655 -0.0882580 5.8025003
6 -0.0473651 0.0015388 0.2255258 -0.0000481 -0.0000144
7 -0.0528022 0.0017591 0.1926638 -0.0000063 -0.0000152
8 0.0005063 -0.0381588 -0.0000517 0.3549970 0.0020936
9 0.0003266 -0.0210182 -0.0000318 0.3557091 0.0018862
10 0.0004554 -0.0256070 -0.0000002 0.3622692 0.0000609
11 0.0015001 -0.0307366 -0.0000063 0.0013513 0.3512480
12 0.0012462 -0.0234621 -0.0000072 0.0021255 0.3520650
13 0.0000942 -0.0406308 -0.0000311 0.0025565 0.3576014
14 -0.0006638 0.0000288 -0.0246686 0.0000000 -0.0000001
15 -0.0009382 -0.0000119 -0.0394391 0.0000000 0.0000000
16 0.0017900 -0.0000146 -0.0232073 0.0000000 0.0000000
17 0.0012997 -0.0000319 -0.0221402 0.0000011 0.0000000
18 0.0001725 0.0000280 -0.0408729 -0.0000028 -0.0000001
19 -0.0008603 0.0001630 -0.0264182 0.0001052 -0.0000005
6 7 8 9 10
6 5.7012145
7 -0.0635163 5.8157422
8 0.0000048 0.0000000 0.5079038
9 0.0000017 0.0000000 -0.0174893 0.4778645
10 0.0000001 0.0000000 -0.0192101 -0.0160762 0.4775484
11 0.0000000 0.0000000 0.0000118 0.0000325 0.0003899
12 0.0000000 0.0000001 -0.0000127 -0.0000092 0.0000440
13 0.0000003 0.0000000 0.0001112 -0.0000083 0.0000094
14 0.0017543 0.3538666 0.0000000 0.0000000 0.0000000
15 0.0008634 0.3594084 0.0000000 0.0000000 0.0000000
16 0.0007610 0.3448444 0.0000000 0.0000000 0.0000000
17 0.3507989 0.0007676 0.0000000 0.0000001 0.0000000
18 0.3626036 0.0014798 0.0000001 -0.0000002 0.0000000
19 0.3538892 0.0019194 0.0000012 0.0000214 0.0000006
11 12 13 14 15
11 0.5061747
12 -0.0168890 0.4747520
13 -0.0192452 -0.0153671 0.5021136
14 0.0000000 0.0000000 0.0000000 0.4836901
15 0.0000000 0.0000000 0.0000000 -0.0165865 0.5036294
16 0.0000000 0.0000000 0.0000000 -0.0180557 -0.0180656
17 0.0000000 0.0000000 0.0000000 -0.0000089 0.0000663
18 0.0000000 0.0000000 0.0000000 0.0000428 0.0009547
19 0.0000000 0.0000000 0.0000000 -0.0000091 0.0000600
16 17 18 19
16 0.5005313
17 0.0000840 0.4968860
18 0.0000279 -0.0169613 0.5038700
19 -0.0000106 -0.0200556 -0.0179750 0.5043451
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 SI 4.042304 -0.042304 4.094893 -0.094893
2 SI 3.439466 0.560534 3.535603 0.464397
3 SI 3.327004 0.672996 3.453966 0.546034
4 C 6.953884 -0.953884 6.604836 -0.604836
5 C 6.948633 -0.948633 6.624798 -0.624798
6 C 6.888013 -0.888013 6.596794 -0.596794
7 C 6.956111 -0.956111 6.628470 -0.628470
8 H 0.790707 0.209293 0.869266 0.130734
9 H 0.781209 0.218791 0.867782 0.132218
10 H 0.779884 0.220116 0.866055 0.133945
11 H 0.793831 0.206169 0.877818 0.122182
12 H 0.774485 0.225515 0.866169 0.133831
13 H 0.787204 0.212796 0.871105 0.128895
14 H 0.779390 0.220610 0.868577 0.131423
15 H 0.789941 0.210059 0.873019 0.126981
16 H 0.788685 0.211315 0.875490 0.124510
17 H 0.790706 0.209294 0.874265 0.125735
18 H 0.793367 0.206633 0.874196 0.125804
19 H 0.795176 0.204824 0.876897 0.123103
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 2.306 1.269 1 3 2.421 0.934 2 4 1.900 0.766
2 5 1.905 0.766 3 6 1.960 0.742 3 7 1.912 0.749
4 8 1.089 0.924 4 9 1.083 0.925 4 10 1.083 0.923
5 11 1.085 0.923 5 12 1.081 0.921 5 13 1.088 0.923
6 17 1.085 0.922 6 18 1.083 0.927 6 19 1.084 0.926
7 14 1.085 0.922 7 15 1.085 0.925 7 16 1.085 0.920
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 SI 3.465 2.181 1.284
2 SI 3.434 2.808 0.626
3 SI 3.315 2.434 0.881
4 C 3.506 3.510 -0.004
5 C 3.482 3.493 -0.011
6 C 3.568 3.493 0.074
7 C 3.488 3.487 0.001
8 H 0.910 0.905 0.005
9 H 0.914 0.913 0.001
10 H 0.912 0.910 0.002
11 H 0.911 0.909 0.002
12 H 0.910 0.909 0.001
13 H 0.909 0.904 0.005
14 H 0.910 0.909 0.001
15 H 0.909 0.903 0.006
16 H 0.909 0.908 0.002
17 H 0.913 0.909 0.003
18 H 0.912 0.907 0.005
19 H 0.913 0.913 0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
-1.008089 2.125457 -0.000997 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.055547 0.766915 0.931811 1.208104
...... END OF PROPERTY EVALUATION ......
CPU TIME: STEP = 0.14 , TOTAL = 715.8 SECONDS ( 11.9 MIN)
WALL CLOCK TIME: STEP = 0.16 , TOTAL = 373.9 SECONDS ( 6.2 MIN)
CPU UTILIZATION: STEP = 87.97%, TOTAL = 191.44%
......END OF NBO ANALYSIS......
CPU TIME: STEP = 0.03 , TOTAL = 715.8 SECONDS ( 11.9 MIN)
WALL CLOCK TIME: STEP = 0.03 , TOTAL = 373.9 SECONDS ( 6.2 MIN)
CPU UTILIZATION: STEP = 103.99%, TOTAL = 191.44%
RADIATIVE TRANSITION MOMENT BETWEEN STATE # 1 AND STATE # 2
X Y Z NORM
TRANSITION DIPOLE = 0.482657 0.054047 0.021655 0.486156 E*BOHR
DIPOLE VELOCITY = 0.017546 -0.011480 0.019251 0.028465 E/BOHR
ZERO-ORDER PROPERTIES FOR STATE # 2
DENSITY MATRIX OVER ACTIVE MO-S
1 2 3 4 5
1 1.9732873
2 0.0026049 1.9548469
3 -0.0206844 0.0212350 1.7857557
4 0.0204316 -0.0141444 0.1527932 1.7735932
5 -0.0040465 0.0116543 0.0365986 0.0114814 0.0215434
6 -0.0012269 -0.0156266 -0.0657419 0.0601475 0.0044751
7 0.0007304 0.0262975 -0.0292708 -0.0233208 0.0038806
8 0.0052248 -0.0309738 0.0206569 0.0423945 0.0012665
9 -0.0011407 0.0009825 -0.1565658 0.0642159 -0.0041354
10 0.0012566 -0.0071598 0.0033430 -0.0008132 0.0048173
6 7 8 9 10
6 0.3404782
7 -0.0089483 0.0323896
8 -0.0027401 -0.0126904 0.0309488
9 0.0451167 0.0057351 0.0000083 0.0657454
10 -0.0057368 -0.0007844 -0.0001496 0.0018917 0.0214116
OVERLAP MATRIX OF STATE 1 NO-S WITH STATE 2 NO-S
1 2 3 4 5
1 0.9926163 -0.0822161 -0.0857860 -0.0102697 0.0185524
2 -0.0564466 -0.9628053 0.2576702 0.0280563 -0.0166539
3 0.0190452 0.0570425 0.3292649 -0.8952227 0.2840938
4 -0.0875978 -0.1892641 -0.6693933 -0.0349882 0.7038127
5 0.0547567 0.1528972 0.5736783 0.4029150 0.6347970
6 0.0181461 0.0436550 0.1438311 0.1776249 0.1379510
7 0.0043285 0.0267868 -0.0809920 -0.0110415 -0.0080086
8 0.0009348 0.0032980 0.0461194 0.0187027 0.0111366
9 0.0037473 -0.0125604 -0.0259299 -0.0033092 -0.0247232
10 -0.0113772 -0.0316589 -0.1029115 -0.0456710 0.0227974
6 7 8 9 10
1 -0.0026491 0.0074560 -0.0044051 0.0074284 -0.0027197
2 0.0252182 -0.0396690 0.0032475 -0.0024482 0.0116266
3 -0.0498549 -0.0537172 -0.0013147 -0.0202851 0.0071328
4 -0.0585889 0.0272468 -0.0513155 0.0201571 0.0680236
5 0.2443417 0.1188009 0.0714496 -0.0168187 0.0022677
6 -0.7390811 -0.5896810 -0.0017386 -0.1057611 -0.1460941
7 0.5805585 -0.7563548 -0.0613885 -0.2164153 0.1810887
8 0.0249730 0.1091662 -0.9104008 -0.2946265 -0.2630819
9 -0.1052163 0.2194348 0.2445500 -0.9057450 0.2431724
10 0.1968573 -0.0276423 0.3159494 -0.1834075 -0.9014947
--------------------------------
ZERO-ORDER QDPT NATURAL ORBITALS
--------------------------------
1 2 3 4 5
1.9759 1.9593 1.9364 1.6440 0.3386
1 SI 1 S 0.120462 -0.032589 0.233049 -0.050267 -0.004421
2 SI 1 S 0.121405 0.009158 0.418137 -0.068482 0.010751
3 SI 1 X -0.078676 0.274687 0.119270 -0.007143 -0.052222
4 SI 1 Y -0.055238 0.126765 -0.204211 -0.205324 0.050326
5 SI 1 Z -0.010825 0.074772 -0.206253 0.133704 -0.190767
6 SI 1 X 0.012830 0.081116 0.096281 0.019044 -0.084291
7 SI 1 Y -0.030409 0.109250 -0.257119 -0.227760 0.104895
8 SI 1 Z 0.000383 0.069287 -0.231227 0.135114 -0.210610
9 SI 2 S 0.074354 -0.170282 -0.154489 0.007667 -0.000243
10 SI 2 S 0.097662 -0.246192 -0.295066 0.028901 -0.005691
11 SI 2 X 0.105160 -0.223560 -0.173128 0.078486 -0.091671
12 SI 2 Y 0.010741 -0.030559 -0.072578 -0.087601 0.107497
13 SI 2 Z -0.009820 0.051106 0.050202 0.175937 -0.234002
14 SI 2 X 0.086436 -0.196770 -0.086934 0.089944 -0.112321
15 SI 2 Y -0.028780 0.021479 -0.194040 -0.185294 0.188009
16 SI 2 Z -0.017927 0.043866 -0.019807 0.219998 -0.296449
17 SI 3 S -0.226519 0.076103 -0.064877 0.134077 0.138000
18 SI 3 S -0.207755 0.189604 -0.117797 0.203144 0.326103
19 SI 3 X 0.139205 -0.135034 0.069652 0.052065 0.074240
20 SI 3 Y -0.165693 -0.209081 0.073495 -0.169691 -0.200194
21 SI 3 Z -0.100461 -0.137597 0.029234 0.216663 0.280578
22 SI 3 X 0.056587 -0.127581 0.099167 0.049126 0.095950
23 SI 3 Y -0.035775 -0.072367 0.000964 -0.216091 -0.251695
24 SI 3 Z 0.012177 -0.094094 -0.009275 0.259095 0.307909
25 C 4 S 0.002560 -0.007142 -0.025495 -0.003881 0.001863
26 C 4 S -0.010870 0.023125 0.028844 0.001109 0.001388
27 C 4 S 0.015647 -0.016070 0.228808 0.050905 -0.030332
28 C 4 X -0.012042 0.032789 0.100704 0.009242 0.001626
29 C 4 Y 0.003337 -0.013108 -0.046185 0.003325 -0.011045
30 C 4 Z 0.005980 -0.018733 -0.073659 -0.035873 0.041702
31 C 4 X -0.008586 0.037971 0.118229 0.010292 0.002353
32 C 4 Y -0.010213 0.022458 -0.030964 0.031500 -0.033970
33 C 4 Z -0.009045 0.011849 -0.078927 -0.071069 0.074973
34 C 5 S 0.008737 -0.019181 0.002319 0.007763 -0.001643
35 C 5 S -0.011581 0.028197 0.007197 -0.005745 -0.001544
36 C 5 S -0.066126 0.134818 -0.081515 -0.093188 0.037881
37 C 5 X -0.024690 0.053157 -0.008919 -0.025637 0.012908
38 C 5 Y -0.030389 0.068417 0.011970 -0.012822 -0.012792
39 C 5 Z -0.002339 0.005353 0.009022 -0.024242 0.037078
40 C 5 X -0.032405 0.072975 0.012050 -0.029286 0.017238
41 C 5 Y -0.022553 0.049185 -0.020067 -0.023849 -0.008491
42 C 5 Z 0.006529 -0.009724 0.014068 -0.050528 0.056312
43 C 6 S 0.064018 0.036717 -0.019004 0.006522 0.014655
44 C 6 S -0.114619 -0.058750 0.027549 -0.016894 -0.026867
45 C 6 S -0.244877 -0.196854 0.142151 -0.008838 -0.080951
46 C 6 X -0.119811 -0.048143 0.000247 -0.019732 -0.034335
47 C 6 Y 0.386902 0.215375 -0.095154 0.048728 0.099991
48 C 6 Z 0.100364 0.061478 -0.028954 -0.018525 -0.006366
49 C 6 X -0.049823 -0.008717 0.015342 0.014745 -0.030058
50 C 6 Y 0.146115 0.123035 -0.084956 0.034351 0.063964
51 C 6 Z 0.030069 0.037143 -0.003975 -0.037926 -0.061748
52 C 7 S -0.020227 0.008716 0.004276 0.008109 0.014749
53 C 7 S 0.028016 -0.012924 -0.001193 -0.018870 -0.023177
54 C 7 S 0.132757 -0.064098 -0.058901 -0.024366 -0.095393
55 C 7 X -0.086024 0.042323 0.006458 0.022621 0.051678
56 C 7 Y 0.003060 0.022138 0.009902 0.024049 0.031986
57 C 7 Z 0.064442 -0.011738 0.000847 -0.050653 -0.077040
58 C 7 X -0.072531 0.044051 -0.010124 -0.008963 0.005846
59 C 7 Y 0.007902 0.023308 0.017369 0.047276 0.058141
60 C 7 Z 0.050574 0.004271 -0.021614 -0.038174 -0.084361
61 H 8 S -0.002275 0.002233 -0.011931 -0.027815 0.037744
62 H 8 S 0.006703 -0.015789 -0.021713 -0.023728 0.037862
63 H 9 S -0.003675 0.007287 0.007979 0.012100 -0.016975
64 H 9 S 0.006834 -0.011381 -0.007292 -0.006164 -0.006798
65 H 10 S 0.005121 -0.012756 -0.027936 0.008473 -0.014970
66 H 10 S 0.004985 -0.003402 -0.034171 0.013646 -0.021994
67 H 11 S 0.010026 -0.021461 0.001967 0.023365 -0.023133
68 H 11 S 0.015639 -0.032391 0.021479 0.039558 -0.035595
69 H 12 S -0.005028 0.012061 0.000681 0.007022 -0.014728
70 H 12 S 0.009321 -0.014763 0.004270 -0.000414 -0.009211
71 H 13 S 0.001068 -0.003453 -0.001312 -0.024000 0.037380
72 H 13 S 0.001513 -0.014281 -0.024817 -0.032872 0.054689
73 H 14 S -0.019954 -0.020627 0.001180 0.000360 0.002354
74 H 14 S -0.026061 -0.010763 0.014124 0.024485 0.021513
75 H 15 S 0.005347 0.006577 0.001546 0.031346 0.039505
76 H 15 S -0.004121 0.014136 -0.010188 0.051867 0.057597
77 H 16 S -0.006440 0.021051 -0.001425 -0.024136 -0.021058
78 H 16 S -0.018600 0.034275 0.017091 -0.019645 0.001766
79 H 17 S 0.026583 0.033290 -0.024634 -0.022833 -0.018802
80 H 17 S 0.065324 0.062738 -0.053033 -0.031997 0.016602
81 H 18 S 0.033600 0.017382 -0.006696 0.029143 0.036603
82 H 18 S 0.075524 0.034426 -0.006872 0.048762 0.059933
83 H 19 S 0.036752 0.002654 0.010488 -0.000076 0.002758
84 H 19 S 0.081920 0.026941 0.007809 0.026559 0.020777
6 7 8 9 10
0.0467 0.0399 0.0261 0.0203 0.0127
1 SI 1 S -0.066175 -0.054311 -0.080453 0.179413 0.131569
2 SI 1 S -0.190101 -0.184791 -0.215865 0.545954 0.542987
3 SI 1 X 0.399854 0.525665 0.061711 0.124214 -0.094545
4 SI 1 Y -0.309668 0.185444 -0.362541 0.195994 -0.384216
5 SI 1 Z 0.155422 -0.302107 -0.282964 0.379277 -0.325683
6 SI 1 X 0.402403 0.600006 -0.159034 0.329013 -0.536138
7 SI 1 Y -0.254502 0.237393 -0.278586 0.140454 0.030908
8 SI 1 Z 0.238560 -0.207627 -0.098414 0.370651 0.220243
9 SI 2 S 0.150731 0.218302 0.078166 -0.100062 -0.102538
10 SI 2 S 0.497635 0.808813 0.207943 -0.203844 -0.341135
11 SI 2 X 0.077212 0.330782 0.079734 -0.230842 -0.333705
12 SI 2 Y 0.213149 0.034763 0.066393 0.027996 0.112405
13 SI 2 Z -0.293946 0.160847 -0.008072 -0.027812 0.164423
14 SI 2 X 0.023121 0.332060 -0.176901 0.085506 -0.582908
15 SI 2 Y 0.455350 0.061961 0.292424 0.266836 1.146324
16 SI 2 Z -0.324091 0.268447 0.204187 -0.075776 0.839722
17 SI 3 S -0.088972 -0.058017 0.273270 -0.089700 -0.100304
18 SI 3 S -0.266042 -0.230655 0.615631 -0.472703 -0.222562
19 SI 3 X 0.020731 0.146991 -0.290814 0.307921 0.084959
20 SI 3 Y -0.046808 0.027410 0.358496 0.547702 -0.193518
21 SI 3 Z -0.108598 0.135107 0.050958 0.358685 0.046147
22 SI 3 X 0.012221 0.166463 -0.304099 0.322593 -0.464755
23 SI 3 Y 0.021573 0.044795 0.371707 0.257526 0.063513
24 SI 3 Z -0.012137 0.263128 -0.198983 0.344279 0.248242
25 C 4 S 0.023258 0.029736 0.019150 0.000521 0.049199
26 C 4 S -0.009541 -0.014771 -0.003010 0.022774 0.037339
27 C 4 S -0.277846 -0.320442 -0.285092 -0.065495 -0.907262
28 C 4 X -0.080396 -0.126144 -0.062002 0.009457 -0.131770
29 C 4 Y 0.030303 0.071987 0.029931 -0.000748 0.075947
30 C 4 Z 0.098128 0.057174 0.041521 0.012511 0.088958
31 C 4 X -0.114453 -0.177017 -0.107468 -0.078238 -0.378554
32 C 4 Y -0.034431 0.064949 0.079953 -0.078146 0.161815
33 C 4 Z 0.161890 0.023145 0.109511 -0.011404 0.265765
34 C 5 S 0.001380 0.000713 -0.001001 -0.016143 -0.045338
35 C 5 S -0.013396 -0.000462 -0.010901 -0.010368 -0.032976
36 C 5 S 0.068606 -0.006702 0.121781 0.213300 0.846915
37 C 5 X -0.000865 -0.001987 -0.004293 0.057962 0.125965
38 C 5 Y -0.036167 -0.007418 -0.013834 0.073076 0.147266
39 C 5 Z 0.024361 -0.035327 -0.002411 0.011440 -0.000476
40 C 5 X 0.009654 -0.055017 0.020271 0.081798 0.257169
41 C 5 Y -0.001270 0.014091 0.005988 0.116993 0.279647
42 C 5 Z 0.067074 -0.068357 -0.061610 0.024294 -0.233768
43 C 6 S -0.025515 -0.004408 0.081309 0.038132 -0.012806
44 C 6 S 0.091433 0.009415 -0.370407 -0.247828 0.164326
45 C 6 S 0.099551 0.049434 -0.228173 0.096481 -0.247002
46 C 6 X 0.054333 0.000269 -0.161764 -0.113689 0.107494
47 C 6 Y -0.194843 -0.035808 0.628390 0.330159 -0.229264
48 C 6 Z -0.048609 -0.019522 0.167270 0.076755 -0.063233
49 C 6 X -0.007803 -0.013971 -0.018834 -0.036934 -0.092595
50 C 6 Y -0.014689 0.011106 0.008052 -0.095458 0.218989
51 C 6 Z 0.005292 -0.012258 0.002633 -0.002387 -0.203831
52 C 7 S -0.003860 0.006090 0.008154 -0.001912 -0.034281
53 C 7 S -0.002820 -0.015121 -0.006542 -0.004628 -0.015766
54 C 7 S 0.080447 0.029468 -0.056969 0.053137 0.522731
55 C 7 X -0.012495 0.021520 0.050020 -0.035186 -0.130495
56 C 7 Y 0.008794 0.012971 -0.021920 -0.028990 -0.031198
57 C 7 Z 0.017000 -0.016019 -0.029729 -0.011784 0.052997
58 C 7 X 0.018681 -0.002697 0.117343 -0.044558 -0.151769
59 C 7 Y -0.010255 -0.011209 -0.095213 -0.091288 -0.097212
60 C 7 Z 0.049271 -0.035917 0.007594 -0.058450 0.181945
61 H 8 S 0.048400 -0.011682 0.010793 0.012490 0.021241
62 H 8 S 0.037696 0.002337 -0.046964 0.054063 -0.103349
63 H 9 S -0.020123 0.010806 -0.000348 -0.001545 0.009998
64 H 9 S 0.014697 0.023845 -0.043621 0.048425 -0.061745
65 H 10 S 0.010209 0.047213 0.021039 -0.007721 0.044957
66 H 10 S 0.000911 0.043551 0.009251 -0.050470 -0.017158
67 H 11 S -0.013595 0.019194 0.003141 -0.029127 -0.047615
68 H 11 S -0.020168 0.000245 -0.035402 0.023476 -0.080579
69 H 12 S -0.017376 0.009274 0.002876 -0.011605 0.004752
70 H 12 S 0.009571 0.020836 -0.056184 0.041029 -0.124750
71 H 13 S 0.034541 -0.022660 0.002650 -0.011289 -0.041695
72 H 13 S 0.071038 -0.004535 0.026524 0.059650 0.162460
73 H 14 S -0.010098 0.003818 0.025894 0.029461 -0.020868
74 H 14 S -0.030224 -0.045571 -0.015597 -0.019422 -0.008618
75 H 15 S 0.000147 0.008301 -0.021955 -0.009048 -0.023598
76 H 15 S 0.020855 0.015435 -0.023915 0.024554 0.075527
77 H 16 S 0.005305 -0.002835 0.021738 -0.031560 -0.019491
78 H 16 S -0.040159 -0.021062 -0.027779 -0.038890 -0.037587
79 H 17 S -0.006718 -0.016812 0.043548 -0.033458 0.023283
80 H 17 S -0.012891 -0.060049 0.043445 -0.095258 0.221963
81 H 18 S -0.011339 0.007098 0.006875 0.010441 -0.003758
82 H 18 S -0.003705 0.010364 -0.083027 0.026067 -0.116465
83 H 19 S -0.006420 0.006410 0.003061 0.020517 -0.027599
84 H 19 S -0.019789 -0.011434 -0.056477 -0.041440 -0.046290
------------------------------------------
properties for the zero-order QDPT density
------------------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -569.4571303637
TWO ELECTRON ENERGY = 227.9060791660
NUCLEAR REPULSION ENERGY = 171.9211726550
------------------
TOTAL ENERGY = -169.6298785427
ELECTRON-ELECTRON POTENTIAL ENERGY = 227.9060791660
NUCLEUS-ELECTRON POTENTIAL ENERGY = -732.7024055326
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 171.9211726550
------------------
TOTAL POTENTIAL ENERGY = -332.8751537116
TOTAL KINETIC ENERGY = 163.2452751689
VIRIAL RATIO (V/T) = 2.0391104941
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.000001 0.000003 0.000000 -0.000001 -0.002059
2 0.000110 0.000000 0.000077 0.000000 0.117831
3 0.000000 -0.000039 0.000000 0.000078 0.001734
4 1.999729 0.000000 0.000000 0.000000 0.967985
5 -0.000001 0.000000 1.999736 0.000000 0.518674
6 0.000000 1.999674 0.000000 -0.000001 0.000569
7 0.000000 0.000004 0.000000 1.999736 0.001263
8 0.000057 0.000000 0.000000 0.000000 0.093712
9 0.000047 0.000000 0.000000 0.000000 0.079022
10 0.000057 0.000000 0.000000 0.000000 0.088513
11 0.000000 0.000000 0.000063 0.000000 0.045849
12 0.000000 0.000000 0.000058 0.000000 0.038526
13 0.000000 0.000000 0.000064 0.000000 0.047735
14 0.000000 0.000000 0.000000 0.000061 0.000088
15 0.000000 0.000000 0.000000 0.000066 0.000128
16 0.000000 0.000000 0.000000 0.000060 0.000137
17 0.000000 0.000114 0.000000 0.000000 0.000081
18 0.000000 0.000122 0.000000 0.000000 0.000101
19 0.000000 0.000121 0.000000 0.000000 0.000112
6 7 8 9 10
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.009303 0.002515 0.012696 0.829043 0.044832
2 0.001263 0.018634 0.002020 0.314703 0.338299
3 0.073432 -0.000027 -0.045117 0.505905 0.054230
4 0.003659 0.532288 0.000296 0.069288 0.593816
5 -0.000029 0.982177 0.000578 0.077928 0.420180
6 0.035241 0.000014 1.326664 0.014189 0.011389
7 1.450443 0.001570 0.052380 0.080101 0.049474
8 0.000379 0.057721 0.000042 0.002931 -0.000178
9 0.000375 0.063691 0.000026 0.006378 0.272993
10 0.000315 0.050975 0.000021 0.015169 0.007103
11 0.000004 0.089023 0.000085 0.020635 0.002586
12 0.000001 0.102322 0.000045 0.003751 0.179293
13 0.000004 0.098664 0.000051 0.007607 0.001056
14 0.129869 0.000151 0.009858 0.002697 0.000744
15 0.141547 0.000191 0.003921 0.008292 0.000219
16 0.132969 0.000084 0.005424 0.025852 0.014569
17 0.007042 -0.000002 0.206673 0.013658 0.005672
18 0.009737 0.000000 0.211727 0.001164 0.003337
19 0.004445 0.000008 0.212611 0.000711 0.000384
11 12 13 14 15
2.000000 2.000000 2.000000 2.000000 2.000000
1 -0.003326 0.014669 -0.003566 0.017568 0.000257
2 0.025985 0.020835 0.018498 0.136962 0.041969
3 0.037011 0.016335 0.039025 0.055758 0.031185
4 0.551917 0.348565 0.059334 0.690911 0.221497
5 0.141790 0.098772 0.052013 0.201567 0.769943
6 0.263594 0.397922 0.646496 0.103346 0.048315
7 0.171949 0.272846 0.370348 0.119766 0.089962
8 0.117542 0.138558 0.017232 0.129462 0.093797
9 0.006410 0.007916 0.012764 0.165828 0.000237
10 0.279163 0.116577 0.005789 0.129658 0.070246
11 0.075021 0.027643 0.006434 0.023890 0.446270
12 0.002479 0.003789 0.009708 0.001801 0.055699
13 0.028915 0.044382 0.014647 0.092971 0.052397
14 0.036986 0.074999 0.142333 0.003983 0.008548
15 0.037211 0.109138 0.006021 0.043022 0.017281
16 0.027160 0.009660 0.113148 0.004182 0.015940
17 0.017001 0.022593 0.291641 0.047952 0.020322
18 0.123273 0.189839 0.015471 0.012802 0.001320
19 0.059916 0.084965 0.182663 0.018571 0.014815
16 17 18 19 20
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.001933 0.003164 0.034775 0.314343 0.008754
2 0.012364 0.004317 0.029737 0.059114 0.457862
3 0.007219 0.008583 0.018838 0.373943 0.002587
4 0.237448 0.006154 0.043993 0.058289 0.582610
5 0.866208 0.016077 0.077260 0.024282 0.736767
6 0.015454 0.311407 0.357074 0.067123 0.000756
7 0.019218 0.802979 0.609674 0.870384 0.003570
8 0.083657 0.002367 0.011050 0.004509 0.030920
9 0.100733 0.000244 0.002014 0.000379 0.060367
10 0.000449 0.000111 0.004453 0.005333 0.001342
11 0.000827 0.005348 0.026891 0.010951 0.006078
12 0.283250 0.003060 0.010528 0.003293 0.074941
13 0.351229 0.001385 0.005733 0.000957 0.032156
14 0.001108 0.017428 0.316960 0.030165 0.000127
15 0.004027 0.252346 0.121004 0.038092 0.000148
16 0.002963 0.330197 0.034719 0.066810 0.000292
17 0.006795 0.138538 0.006264 0.011448 0.000252
18 0.000676 0.093967 0.119954 0.010803 0.000015
19 0.004442 0.002329 0.169079 0.049779 0.000455
21 22 23 24 25
1.975887 1.959270 1.936443 1.644028 0.338642
1 0.155756 0.589071 1.372904 0.535782 0.054766
2 0.146746 0.624641 0.414944 0.389092 0.112723
3 0.701272 0.509244 0.081116 0.729724 0.165117
4 0.000358 -0.000546 0.022414 -0.008700 -0.002259
5 -0.004504 -0.016495 0.002054 -0.008168 -0.002008
6 1.001556 0.250822 0.029861 -0.004198 0.002626
7 -0.003217 -0.007489 0.000810 -0.007022 0.001011
8 0.000050 0.000145 0.001571 0.002289 0.000964
9 0.000039 0.000175 0.000569 0.000450 0.000185
10 0.000111 0.000601 0.004309 0.000221 0.000199
11 0.000511 0.002493 0.000354 0.002598 0.000485
12 0.000344 0.001367 0.000234 0.000104 0.000139
13 0.000022 0.000424 -0.000102 0.001409 0.001063
14 0.001825 0.001135 0.000867 0.000150 0.000085
15 0.000310 0.000342 -0.000151 0.003836 0.001607
16 0.000538 0.002046 0.000051 0.001773 0.000276
17 -0.008679 0.001873 0.004261 0.001791 0.000225
18 -0.007471 0.000351 0.000280 0.002854 0.001386
19 -0.009681 -0.000932 0.000097 0.000044 0.000053
26 27 28 29 30
0.046677 0.039948 0.026140 0.020297 0.012669
1 0.024683 0.023773 0.005503 0.006503 0.003181
2 0.018688 0.013490 0.001100 0.001718 0.007487
3 0.001617 0.002152 0.011737 0.010312 0.002035
4 -0.000211 0.000275 -0.000040 0.000010 -0.000362
5 -0.000168 -0.000130 0.000023 0.000026 -0.000300
6 0.001603 0.000016 0.008075 0.001818 0.000705
7 -0.000008 0.000095 -0.000272 -0.000170 -0.000047
8 0.000209 0.000020 -0.000028 0.000001 -0.000077
9 0.000050 0.000024 -0.000022 0.000001 -0.000054
10 0.000003 0.000191 0.000017 0.000007 0.000009
11 0.000020 0.000022 0.000002 0.000012 0.000079
12 0.000015 -0.000010 0.000004 -0.000018 0.000090
13 0.000144 0.000038 0.000000 -0.000015 -0.000079
14 0.000002 -0.000049 0.000024 0.000026 0.000009
15 -0.000006 0.000012 0.000029 0.000001 -0.000030
16 0.000004 -0.000005 0.000010 0.000041 0.000021
17 0.000010 0.000030 0.000109 0.000019 0.000047
18 0.000010 0.000005 -0.000068 0.000011 -0.000027
19 0.000010 -0.000001 -0.000061 -0.000008 -0.000017
WARNING! MCSCF POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS.
IGNORE THE ABOVE DATA FOR MCSCF FUNCTIONS WHICH ARE NOT OF -FORS- TYPE.
THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY MCSCF WAVEFUNCTION.
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 SI 1 S 0.84971 0.80937
2 SI 1 S 0.87560 0.70679
3 SI 1 X 0.44903 0.42012
4 SI 1 Y 0.43679 0.44531
5 SI 1 Z 0.34846 0.34530
6 SI 1 X 0.15135 0.41043
7 SI 1 Y 0.52772 0.57656
8 SI 1 Z 0.41817 0.50720
9 SI 2 S 0.72974 0.59660
10 SI 2 S 0.54583 0.44161
11 SI 2 X 0.59172 0.56808
12 SI 2 Y 0.47614 0.47405
13 SI 2 Z 0.28352 0.27999
14 SI 2 X 0.24435 0.38071
15 SI 2 Y 0.22631 0.33142
16 SI 2 Z 0.23360 0.27342
17 SI 3 S 0.71414 0.59412
18 SI 3 S 0.59342 0.46719
19 SI 3 X 0.49890 0.48685
20 SI 3 Y 0.47917 0.47318
21 SI 3 Z 0.41526 0.40743
22 SI 3 X 0.17270 0.32340
23 SI 3 Y 0.21243 0.34429
24 SI 3 Z 0.30899 0.37873
25 C 4 S 1.99944 1.98957
26 C 4 S 0.67537 0.60360
27 C 4 S 0.85690 0.47648
28 C 4 X 0.90724 0.81790
29 C 4 Y 0.91757 0.82153
30 C 4 Z 0.90466 0.81671
31 C 4 X 0.23749 0.38429
32 C 4 Y 0.23359 0.35744
33 C 4 Z 0.24646 0.37859
34 C 5 S 1.99943 1.98954
35 C 5 S 0.67382 0.59917
36 C 5 S 0.85223 0.47600
37 C 5 X 0.90647 0.81128
38 C 5 Y 0.91167 0.83313
39 C 5 Z 0.90159 0.80286
40 C 5 X 0.20529 0.35720
41 C 5 Y 0.27548 0.40926
42 C 5 Z 0.22827 0.35103
43 C 6 S 1.99945 1.98945
44 C 6 S 0.67838 0.60046
45 C 6 S 0.83195 0.47686
46 C 6 X 0.90072 0.80400
47 C 6 Y 0.88953 0.81472
48 C 6 Z 0.90595 0.80669
49 C 6 X 0.22362 0.35455
50 C 6 Y 0.26028 0.41880
51 C 6 Z 0.20223 0.34459
52 C 7 S 1.99943 1.98950
53 C 7 S 0.67310 0.59610
54 C 7 S 0.85419 0.47573
55 C 7 X 0.90908 0.82571
56 C 7 Y 0.90498 0.80540
57 C 7 Z 0.89715 0.80699
58 C 7 X 0.24165 0.39154
59 C 7 Y 0.22078 0.34753
60 C 7 Z 0.24899 0.38151
61 H 8 S 0.50865 0.49370
62 H 8 S 0.28026 0.37001
63 H 9 S 0.51261 0.49711
64 H 9 S 0.26824 0.37076
65 H 10 S 0.51192 0.49539
66 H 10 S 0.26903 0.37067
67 H 11 S 0.51374 0.49912
68 H 11 S 0.28043 0.37784
69 H 12 S 0.51314 0.49660
70 H 12 S 0.26168 0.36891
71 H 13 S 0.50851 0.49368
72 H 13 S 0.27434 0.37158
73 H 14 S 0.51285 0.49698
74 H 14 S 0.26733 0.37183
75 H 15 S 0.51165 0.49726
76 H 15 S 0.27695 0.37403
77 H 16 S 0.51426 0.49937
78 H 16 S 0.27466 0.37674
79 H 17 S 0.51623 0.50126
80 H 17 S 0.27950 0.37860
81 H 18 S 0.51315 0.49837
82 H 18 S 0.27849 0.37422
83 H 19 S 0.51585 0.50180
84 H 19 S 0.27906 0.37628
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 3.6018286
2 0.2949120 2.8957324
3 0.3476397 -0.0260871 2.8502613
4 -0.0253613 0.0999465 -0.0027635 5.9506463
5 -0.0603273 0.2203345 0.0019542 -0.1065504 5.8445813
6 -0.0548691 -0.0018844 0.1932158 0.0003629 -0.0000303
7 -0.0531276 0.0015686 0.2106476 -0.0000015 -0.0000160
8 0.0007538 -0.0254530 -0.0000414 0.3438108 0.0019510
9 0.0002035 -0.0209877 -0.0000504 0.3556802 0.0018723
10 0.0004859 -0.0208956 0.0000054 0.3561080 0.0005222
11 0.0017312 -0.0266202 -0.0000126 0.0032833 0.3438119
12 0.0024834 -0.0214110 -0.0000257 0.0022999 0.3486967
13 -0.0007113 -0.0374889 -0.0000296 0.0010094 0.3574562
14 0.0008997 0.0000194 -0.0252561 0.0000001 -0.0000001
15 -0.0008167 -0.0000174 -0.0396520 0.0000000 0.0000000
16 0.0016567 -0.0000169 -0.0240207 0.0000000 0.0000000
17 0.0019114 0.0000530 -0.0217657 -0.0000048 0.0000001
18 -0.0004864 -0.0000794 -0.0402929 0.0000052 -0.0000002
19 -0.0019817 -0.0004171 -0.0287208 0.0002478 -0.0000020
6 7 8 9 10
6 5.7528870
7 -0.0665510 5.7929114
8 0.0000044 0.0000001 0.5032244
9 0.0000068 0.0000000 -0.0172853 0.4775507
10 -0.0000001 0.0000000 -0.0181401 -0.0161829 0.4787577
11 0.0000001 0.0000000 0.0000268 0.0000327 0.0001703
12 0.0000001 0.0000001 -0.0000130 -0.0000091 0.0000415
13 0.0000001 0.0000000 0.0000687 -0.0000078 0.0000700
14 0.0018881 0.3530418 0.0000000 0.0000000 0.0000000
15 0.0011206 0.3602711 0.0000000 0.0000000 0.0000000
16 0.0008063 0.3458094 0.0000000 0.0000000 0.0000000
17 0.3425262 0.0009400 0.0000001 0.0000000 0.0000000
18 0.3652003 0.0019047 0.0000000 -0.0000003 0.0000000
19 0.3574245 0.0019625 -0.0000051 0.0000194 0.0000005
11 12 13 14 15
11 0.5075850
12 -0.0165577 0.4747683
13 -0.0192753 -0.0154590 0.4972251
14 0.0000000 0.0000000 0.0000000 0.4842382
15 0.0000000 0.0000000 0.0000000 -0.0167031 0.5015569
16 0.0000000 0.0000000 0.0000000 -0.0179715 -0.0180691
17 0.0000000 0.0000000 0.0000000 -0.0000119 0.0000568
18 0.0000000 0.0000000 0.0000000 0.0000428 0.0008014
19 0.0000000 0.0000000 0.0000000 -0.0000088 0.0000579
16 17 18 19
16 0.5006287
17 0.0000840 0.5109980
18 0.0000246 -0.0179283 0.5004696
19 -0.0000105 -0.0211286 -0.0180209 0.5054912
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 SI 4.056824 -0.056824 4.221070 -0.221070
2 SI 3.331208 0.668792 3.345879 0.654121
3 SI 3.395006 0.604994 3.475185 0.524815
4 C 6.978719 -0.978719 6.646115 -0.646115
5 C 6.954254 -0.954254 6.629484 -0.629484
6 C 6.892108 -0.892108 6.610136 -0.610136
7 C 6.949361 -0.949361 6.620016 -0.620016
8 H 0.788902 0.211098 0.863714 0.136286
9 H 0.780842 0.219158 0.867872 0.132128
10 H 0.780943 0.219057 0.866067 0.133933
11 H 0.794176 0.205824 0.876956 0.123044
12 H 0.774814 0.225186 0.865507 0.134493
13 H 0.782857 0.217143 0.865256 0.134744
14 H 0.780178 0.219822 0.868814 0.131186
15 H 0.788606 0.211394 0.871293 0.128707
16 H 0.788921 0.211079 0.876105 0.123895
17 H 0.795730 0.204270 0.879862 0.120138
18 H 0.791640 0.208360 0.872590 0.127410
19 H 0.794908 0.205092 0.878081 0.121919
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 2.306 1.150 1 3 2.421 1.110 2 3 4.094 0.180
2 4 1.900 0.708 2 5 1.905 0.777 3 6 1.960 0.724
3 7 1.912 0.759 4 8 1.089 0.921 4 9 1.083 0.926
4 10 1.083 0.924 5 11 1.085 0.922 5 12 1.081 0.920
5 13 1.088 0.919 6 17 1.085 0.921 6 18 1.083 0.927
6 19 1.084 0.927 7 14 1.085 0.921 7 15 1.085 0.924
7 16 1.085 0.921
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 SI 2.780 2.259 0.522
2 SI 3.268 2.804 0.465
3 SI 3.373 2.741 0.632
4 C 3.444 3.450 -0.006
5 C 3.484 3.492 -0.008
6 C 3.549 3.486 0.063
7 C 3.498 3.500 -0.002
8 H 0.911 0.908 0.003
9 H 0.914 0.914 0.001
10 H 0.913 0.911 0.001
11 H 0.911 0.909 0.002
12 H 0.911 0.910 0.001
13 H 0.907 0.905 0.002
14 H 0.910 0.910 0.000
15 H 0.909 0.905 0.004
16 H 0.909 0.908 0.001
17 H 0.911 0.910 0.002
18 H 0.912 0.909 0.003
19 H 0.912 0.913 0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
-1.008089 2.125457 -0.000997 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
-1.760002 1.114856 1.725837 2.705369
...... END OF PROPERTY EVALUATION ......
CPU TIME: STEP = 0.00 , TOTAL = 715.8 SECONDS ( 11.9 MIN)
WALL CLOCK TIME: STEP = 0.02 , TOTAL = 373.9 SECONDS ( 6.2 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 191.43%
......END OF NBO ANALYSIS......
CPU TIME: STEP = 0.03 , TOTAL = 715.8 SECONDS ( 11.9 MIN)
WALL CLOCK TIME: STEP = 0.03 , TOTAL = 374.0 SECONDS ( 6.2 MIN)
CPU UTILIZATION: STEP = 103.37%, TOTAL = 191.42%
CPU TIME: STEP = 0.00 , TOTAL = 715.8 SECONDS ( 11.9 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 374.0 SECONDS ( 6.2 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 191.42%
***** CPU TIME FOR MQGETE = 0.188 SEC.
...... END OF -MC QDPT2 (MR MP2)- CALCULATION ......
..... DONE WITH MP2 ENERGY .....
CPU TIME: STEP = 0.02 , TOTAL = 715.8 SECONDS ( 11.9 MIN)
WALL CLOCK TIME: STEP = 0.02 , TOTAL = 374.0 SECONDS ( 6.2 MIN)
CPU UTILIZATION: STEP = 92.45%, TOTAL = 191.41%
I/O STATISTICS:
DATA READ TOTAL = 3359.055 MB, DATA WRITTEN TOTAL = 981.973 MB
12790624 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY 15:51:45 LT 23-JUL-2006