ni2.rcn31_out
Cu2+ 2P06 3D08 NCONF= 1 Z= 28 NCORES= 5 NVALES= 1 ION= 2 R(I)/X(I)= .29155785 CA1= .700
TOLSTB=1.000 TOLK-2=1.00000 TOLEND= .5E-05 THRESH= .1E-08 KUT= 0 EXF=1.000 CORRF= .000 CA0= .500
0RCN MOD 32 IHF1= 2 MESH=1801 IDB= 241 RDB= 1.837 EMX= 99.00 R(MESH)= 74.610 IREL= 1 IB=1800
0ENERGY = E(AV)
0 T(RUN)= .00, T(JOB)= .00 SECONDS
NL WNL EE AZ (R-3) (R-2) (R-1) (R+1) (R+2) (R+3) (R+4) (R+6)
1S 2. -619.41904 330.870 .000E+00 1.622E+03 2.809E+01 5.407E-02 3.933E-03 3.603E-04 3.989E-05 7.769E-07
2S 2. -78.73436 102.712 .000E+00 1.582E+02 6.103E+00 2.437E-01 7.008E-02 2.302E-02 8.559E-03 1.669E-03
2P 6. -67.66589 704.675 6.148E+02 4.857E+01 5.953E+00 2.151E-01 5.672E-02 1.781E-02 6.514E-03 1.302E-03
3S 2. -11.43799 38.472 .000E+00 2.302E+01 1.903E+00 7.409E-01 6.332E-01 6.072E-01 6.494E-01 1.015E+00
3P 6. -8.05160 260.009 7.514E+01 6.734E+00 1.753E+00 7.807E-01 7.174E-01 7.541E-01 8.998E-01 1.829E+00
3D 8. -2.79596 228.499 7.040E+00 2.634E+00 1.392E+00 9.500E-01 1.160E+00 1.767E+00 3.263E+00 1.786E+01
26. 3.959E+03 1.296E+02 1.565E+01 1.534E+01 2.003E+01 3.286E+01 1.559E+02
1. 1.523E+02 4.983E+00 6.020E-01 5.899E-01 7.704E-01 1.264E+00 5.997E+00
--------------------ZETA---------------------
NL WNL ----BLUME-WATSON---- -----(R*VI)----- I (RYD) EPS S EVEL EDAR EVEL+EDAR EREL
(RYD) (EV) (RYD) (EV)
1S 2. .00000 .000 .00000 .000 -791.87448 -614.31269 -42.48445 35.06931 -7.415 -621.72784
2S 2. .00000 .000 .00000 .000 -194.71827 -77.16269 -5.10050 3.35000 -1.751 -78.91319
2P 6. .81583 11.100 .85796 11.673 -191.93777 -67.43602 -.70171 -.01454 -.702 -68.13773
3S 2. .00000 .000 .00000 .000 -75.38426 -10.95051 -.74612 .46792 -.278 -11.22871
3P 6. .09945 1.353 .10407 1.416 -70.91099 -7.99628 -.10852 -.00148 -.109 -8.10480
3D 8. .00607 .083 .00706 .096 -59.51146 -3.15217 -.01354 -.00069 -.014 -3.16570
1SLATER INTEGRALS
Cu2+ 2P06 3D08 NCONF= 1 Z= 28 ION= 2 KUT=-1 EXF= .650 CORRF= .000 CA1= .700 CA0= .500
0 K FK FRAC K GK FRAC
- ----------------------------------- ----- - ----------------------------------- -----
( 1S, 1S) 0 34.8019527 RYD = 473.50841 EV 1.000 0 .0000000 RYD = .00000 EV .000
( 1S, 2S) 0 10.4440958 RYD = 142.10028 EV 1.000 0 .9667227 RYD = 13.15304 EV .364
( 1S, 2P) 0 11.6408257 RYD = 158.38275 EV 1.000 1 1.9726583 RYD = 26.83959 EV 1.000
( 1S, 3S) 0 3.5629398 RYD = 48.47665 EV 1.000 0 .1252543 RYD = 1.70419 EV .350
( 1S, 3P) 0 3.4712762 RYD = 47.22949 EV 1.000 1 .2276148 RYD = 3.09688 EV .998
( 1S, 3D) 0 2.7828188 RYD = 37.86248 EV 1.000 2 .0043072 RYD = .05860 EV 1.000
( 2S, 2S) 0 7.4243002 RYD = 101.01354 EV 1.000 0 .0000000 RYD = .00000 EV .000
( 2S, 2P) 0 7.8427583 RYD = 106.70700 EV 1.000 1 4.5270178 RYD = 61.59370 EV .956
( 2S, 3S) 0 3.1887340 RYD = 43.38528 EV 1.000 0 .2085724 RYD = 2.83779 EV .247
( 2S, 3P) 0 3.0882083 RYD = 42.01754 EV 1.000 1 .1820317 RYD = 2.47669 EV .457
( 2S, 3D) 0 2.7332817 RYD = 37.18848 EV 1.000 2 .3421640 RYD = 4.65541 EV .999
( 2P, 2P) 0 8.4906071 RYD = 115.52150 EV 1.000 0 .0000000 RYD = .00000 EV .000
( 2P, 2P) 2 4.0098050 RYD = 54.55660 EV 1.000 0 .0000000 RYD = .00000 EV .000
( 2P, 3S) 0 3.2351676 RYD = 44.01704 EV 1.000 1 .2587148 RYD = 3.52002 EV .524
( 2P, 3P) 0 3.1468816 RYD = 42.81584 EV 1.000 0 .2351475 RYD = 3.19937 EV .289
( 2P, 3P) 2 .6174748 RYD = 8.40124 EV 1.000 2 .2475874 RYD = 3.36862 EV .756
( 2P, 3D) 0 2.7453440 RYD = 37.35260 EV 1.000 1 .3733353 RYD = 5.07952 EV 1.000
( 2P, 3D) 2 .5115688 RYD = 6.96030 EV 1.000 3 .2119890 RYD = 2.88428 EV 1.000
( 3S, 3S) 0 2.4321523 RYD = 33.09138 EV 1.000 0 .0000000 RYD = .00000 EV .000
( 3S, 3P) 0 2.3716612 RYD = 32.26835 EV 1.000 1 1.5749437 RYD = 21.42837 EV .997
( 3S, 3D) 0 2.1609324 RYD = 29.40121 EV 1.000 2 .9377023 RYD = 12.75819 EV .965
( 3P, 3P) 0 2.3162689 RYD = 31.51469 EV 1.000 0 .0000000 RYD = .00000 EV .000
( 3P, 3P) 2 1.1611738 RYD = 15.79870 EV 1.000 0 .0000000 RYD = .00000 EV .000
( 3P, 3D) 0 2.1138119 RYD = 28.76010 EV 1.000 1 1.2365626 RYD = 16.82442 EV .956
( 3P, 3D) 2 .9965704 RYD = 13.55914 EV 1.000 3 .7476579 RYD = 10.17248 EV .990
( 3D, 3D) 0 1.9539960 RYD = 26.58568 EV 1.000 0 .0000000 RYD = .00000 EV .000
( 3D, 3D) 2 .8991664 RYD = 12.23388 EV 1.000 0 .0000000 RYD = .00000 EV .000
( 3D, 3D) 4 .5584075 RYD = 7.59758 EV 1.000 0 .0000000 RYD = .00000 EV .000
1 Cu2+ 2P06 3D08 NCONF= 1 Z= 28 NCORES= 5 NVALES= 1 ION= 2 R(I)/X(I)= .29155785 CA1= .700
0TOLSTB=1.000 TOLK-2=1.00000 TOLEND= .5E-05 THRESH= .1E-08 KUT=-1 EXF= .650 CORRF= .000 CA0= .500
0RCN MOD 32 IHF1= 2 MESH=1801 IDB= 241 RDB= 1.837 EMX= 99.00 R(MESH)= 74.610 IREL= 1
0INTERACTION ENERGIES
1S 2S 2P 3S 3P 3D
1S 34.8020
2S 9.9607 7.4243
2P 11.3120 7.0883 8.1698
3S 3.5003 3.0844 3.1920 2.4322
3P 3.4333 3.0579 3.0912 2.1092 2.2234
3D 2.7824 2.6991 2.7114 2.0672 1.9993 1.9077
0 WITHOUT CORRELATION WITH CORRELATION
----------------------- -----------------------
NL WNL EPS FG EPS FGR CORR EPS FG EPS FGR N*R N*RC ECT EC-----------------
1S 2. -619.41899 -619.41899 -.08257 -619.50156 -619.50156 .1205 .1205 -.08219 .00000 -.08219
2S 2. -78.73433 -78.73433 -.08134 -78.81567 -78.81567 .3381 .3379 -.22200 -.06058 -.07923
2P 6. -67.66588 -67.66588 -.08154 -67.74742 -67.74742 .3647 .3645 -.70729 -.08036 -.08066 -.08087 -.08102 -.08124
3S 2. -11.43798 -11.43798 -.07849 -11.51647 -11.51647 .8870 .8840 -.83742 -.05694 -.07319
3P 6. -8.05159 -8.05159 -.07814 -8.12973 -8.12973 1.0573 1.0522 -1.29135 -.07397 -.07499 -.07564 -.07611 -.07676
3D 8. -2.79595 -2.79595 -.07622 -2.87218 -2.87218 1.7941 1.7702 -1.89399 -.07387 -.07460 -.07504 -.07536 -.07622
0 ECORRT= -2.05267 (OLD) ECT= -1.89399 (NEW) ETOTRL= .00000 + .00000 + .00000
ETOT= -3036.49665 -3036.49665 -3038.54933 -3038.54933 -3038.39064 -3038.39064 -3038.39064
Cu2+ 2P06 3D08 4 -3038.3906 0 12.2339 1 7.5976 1 .0826 2
0 T(RUN)= .00, T(JOB)= .00 SECONDS
Cu2+ 2P05 3D09 NCONF= 2 Z= 28 NCORES= 5 NVALES= 1 ION= 2 R(I)/X(I)= .29155785 CA1= .700
TOLSTB=1.000 TOLK-2=1.00000 TOLEND= .5E-05 THRESH= .1E-08 KUT= 0 EXF=1.000 CORRF= .000 CA0= .500
0RCN MOD 32 IHF1= 2 MESH=1801 IDB= 241 RDB= 1.837 EMX= 99.00 R(MESH)= 74.610 IREL= 1 IB=1800
0ENERGY = E(AV)
0 T(RUN)= .00, T(JOB)= .00 SECONDS
NL WNL EE AZ (R-3) (R-2) (R-1) (R+1) (R+2) (R+3) (R+4) (R+6)
1S 2. -624.89495 331.060 .000E+00 1.623E+03 2.811E+01 5.402E-02 3.923E-03 3.587E-04 3.961E-05 7.656E-07
2S 2. -81.01191 103.785 .000E+00 1.612E+02 6.168E+00 2.413E-01 6.868E-02 2.231E-02 8.192E-03 1.557E-03
2P 5. -70.93769 718.640 6.349E+02 4.977E+01 6.034E+00 2.117E-01 5.486E-02 1.690E-02 6.059E-03 1.161E-03
3S 2. -11.75342 39.413 .000E+00 2.408E+01 1.945E+00 7.274E-01 6.104E-01 5.749E-01 6.039E-01 9.107E-01
3P 6. -8.38082 270.603 8.062E+01 7.124E+00 1.804E+00 7.608E-01 6.818E-01 6.990E-01 8.135E-01 1.575E+00
3D 9. -2.98059 257.255 8.201E+00 2.934E+00 1.472E+00 8.962E-01 1.032E+00 1.487E+00 2.601E+00 1.288E+01
26. 3.936E+03 1.267E+02 1.573E+01 1.502E+01 1.886E+01 2.955E+01 1.272E+02
1. 1.514E+02 4.872E+00 6.052E-01 5.778E-01 7.252E-01 1.136E+00 4.892E+00
--------------------ZETA---------------------
NL WNL ----BLUME-WATSON---- -----(R*VI)----- I (RYD) EPS S EVEL EDAR EVEL+EDAR EREL
(RYD) (EV) (RYD) (EV)
1S 2. .00000 .000 .00000 .000 -791.90099 -619.83508 -42.54098 35.11399 -7.427 -627.26207
2S 2. .00000 .000 .00000 .000 -195.18693 -79.82152 -5.21595 3.42306 -1.793 -81.61441
2P 5. .84575 11.507 .88924 12.099 -192.67563 -70.56407 -.73074 -.01360 -.731 -71.29481
3S 2. .00000 .000 .00000 .000 -76.22907 -11.23241 -.78526 .49127 -.294 -11.52640
3P 6. .10692 1.455 .11185 1.522 -72.09171 -8.29096 -.11798 -.00230 -.118 -8.40894
3D 9. .00751 .102 .00851 .116 -61.87397 -3.37748 -.01646 -.00078 -.016 -3.39394
1SLATER INTEGRALS
Cu2+ 2P05 3D09 NCONF= 2 Z= 28 ION= 2 KUT=-1 EXF= .650 CORRF= .000 CA1= .700 CA0= .500
0 K FK FRAC K GK FRAC
- ----------------------------------- ----- - ----------------------------------- -----
( 1S, 1S) 0 34.8315242 RYD = 473.91075 EV 1.000 0 .0000000 RYD = .00000 EV .000
( 1S, 2S) 0 10.5389908 RYD = 143.39140 EV 1.000 0 .9834350 RYD = 13.38042 EV .363
( 1S, 2P) 0 11.7934938 RYD = 160.45992 EV 1.000 1 2.0334311 RYD = 27.66646 EV 1.000
( 1S, 3S) 0 3.6347397 RYD = 49.45354 EV 1.000 0 .1307244 RYD = 1.77861 EV .350
( 1S, 3P) 0 3.5709461 RYD = 48.58558 EV 1.000 1 .2431833 RYD = 3.30870 EV .998
( 1S, 3D) 0 2.9434041 RYD = 40.04737 EV 1.000 2 .0053434 RYD = .07270 EV 1.000
( 2S, 2S) 0 7.4962647 RYD = 101.99268 EV 1.000 0 .0000000 RYD = .00000 EV .000
( 2S, 2P) 0 7.9367071 RYD = 107.98525 EV 1.000 1 4.5640376 RYD = 62.09738 EV .955
( 2S, 3S) 0 3.2475515 RYD = 44.18554 EV 1.000 0 .2145101 RYD = 2.91858 EV .246
( 2S, 3P) 0 3.1674543 RYD = 43.09575 EV 1.000 1 .1901291 RYD = 2.58686 EV .454
( 2S, 3D) 0 2.8849168 RYD = 39.25160 EV 1.000 2 .3948585 RYD = 5.37237 EV .999
( 2P, 2P) 0 8.6213998 RYD = 117.30104 EV 1.000 0 .0000000 RYD = .00000 EV .000
( 2P, 2P) 2 4.0811230 RYD = 55.52694 EV 1.000 0 .0000000 RYD = .00000 EV .000
( 2P, 3S) 0 3.2975997 RYD = 44.86648 EV 1.000 1 .2660659 RYD = 3.62004 EV .525
( 2P, 3P) 0 3.2316212 RYD = 43.96879 EV 1.000 0 .2475873 RYD = 3.36862 EV .291
( 2P, 3P) 2 .6432497 RYD = 8.75193 EV 1.000 2 .2596395 RYD = 3.53260 EV .755
( 2P, 3D) 0 2.9000820 RYD = 39.45794 EV 1.000 1 .4253023 RYD = 5.78658 EV 1.000
( 2P, 3D) 2 .5675035 RYD = 7.72134 EV 1.000 3 .2418754 RYD = 3.29091 EV 1.000
( 3S, 3S) 0 2.4774304 RYD = 33.70742 EV 1.000 0 .0000000 RYD = .00000 EV .000
( 3S, 3P) 0 2.4249758 RYD = 32.99374 EV 1.000 1 1.6072687 RYD = 21.86818 EV .997
( 3S, 3D) 0 2.2498862 RYD = 30.61150 EV 1.000 2 .9766147 RYD = 13.28762 EV .961
( 3P, 3P) 0 2.3769010 RYD = 32.33964 EV 1.000 0 .0000000 RYD = .00000 EV .000
( 3P, 3P) 2 1.1889162 RYD = 16.17616 EV 1.000 0 .0000000 RYD = .00000 EV .000
( 3P, 3D) 0 2.2069431 RYD = 30.02723 EV 1.000 1 1.2854901 RYD = 17.49012 EV .951
( 3P, 3D) 2 1.0413998 RYD = 14.16908 EV 1.000 3 .7804170 RYD = 10.61820 EV .988
( 3D, 3D) 0 2.0715511 RYD = 28.18511 EV 1.000 0 .0000000 RYD = .00000 EV .000
( 3D, 3D) 2 .9559101 RYD = 13.00592 EV 1.000 0 .0000000 RYD = .00000 EV .000
( 3D, 3D) 4 .5941588 RYD = 8.08401 EV 1.000 0 .0000000 RYD = .00000 EV .000
1 Cu2+ 2P05 3D09 NCONF= 2 Z= 28 NCORES= 5 NVALES= 1 ION= 2 R(I)/X(I)= .29155785 CA1= .700
0TOLSTB=1.000 TOLK-2=1.00000 TOLEND= .5E-05 THRESH= .1E-08 KUT=-1 EXF= .650 CORRF= .000 CA0= .500
0RCN MOD 32 IHF1= 2 MESH=1801 IDB= 241 RDB= 1.837 EMX= 99.00 R(MESH)= 74.610 IREL= 1
0INTERACTION ENERGIES
1S 2S 2P 3S 3P 3D
1S 34.8315
2S 10.0473 7.4963
2P 11.4546 7.1760 8.2949
3S 3.5694 3.1403 3.2533 2.4774
3P 3.5304 3.1358 3.1730 2.1571 2.2818
3D 2.9429 2.8454 2.8614 2.1522 2.0878 2.0223
0 WITHOUT CORRELATION WITH CORRELATION
----------------------- -----------------------
NL WNL EPS FG EPS FGR CORR EPS FG EPS FGR N*R N*RC ECT EC-----------------
1S 2. -624.89490 -624.89490 -.08255 -624.97745 -624.97745 .1200 .1200 -.08219 .00000 -.08219
2S 2. -81.01188 -81.01188 -.08132 -81.09320 -81.09320 .3333 .3331 -.22234 -.06088 -.07927
2P 5. -70.93769 -70.93769 -.08153 -71.01922 -71.01922 .3562 .3560 -.62663 -.08042 -.08071 -.08091 -.08106 -.08118
3S 2. -11.75340 -11.75340 -.07865 -11.83205 -11.83205 .8751 .8722 -.75659 -.05666 -.07331
3P 6. -8.38081 -8.38081 -.07834 -8.45915 -8.45915 1.0363 1.0315 -1.21155 -.07419 -.07517 -.07581 -.07626 -.07691
3D 9. -2.98058 -2.98058 -.07676 -3.05733 -3.05733 1.7377 1.7157 -1.89476 -.07454 -.07515 -.07553 -.07583 -.07676
0 ECORRT= -2.05354 (OLD) ECT= -1.89476 (NEW) ETOTRL= .00000 + .00000 + .00000
ETOT= -2973.27347 -2973.27347 -2975.32701 -2975.32701 -2975.16823 -2975.16823 -2975.16823
Cu2+ 2P05 3D09 6 -2975.1682 0 11.5070 2 .1022 2 7.7213 3 5.7866 4
3.2909 4
0 T(RUN)= .00, T(JOB)= .00 SECONDS