diff --git a/Be2_cc-pvtz/plot_closeness.gnu b/Be2_cc-pvtz/plot_closeness.gnu
index 82014f0..8f40200 100644
--- a/Be2_cc-pvtz/plot_closeness.gnu
+++ b/Be2_cc-pvtz/plot_closeness.gnu
@@ -14,6 +14,7 @@ set output 'plot_closeness.eps'
 #set format y "10^{%T}"
 set yrange[0:0.25]
 set ytics 0.05
+set format y "%.2f"
 
 set xrange[1:1e7]
 set logscale x
diff --git a/F2_cc-pvdz/fit_eq.gnu b/F2_cc-pvdz/fit_eq.gnu
index 38ec8d2..baf2151 100644
--- a/F2_cc-pvdz/fit_eq.gnu
+++ b/F2_cc-pvdz/fit_eq.gnu
@@ -39,30 +39,30 @@ set ylabel 'Energy (Hartree)'
 
 # check if file exists
 file_exists(file) = int(system("[ -f '".file."' ] && echo '1' || echo '0'")) 
-D0=0.0;a0=1.0;xe0=1.0;C0=0.0
-D1=0.0;a1=1.0;xe1=1.0;C1=0.0
-D2=0.0;a2=1.0;xe2=1.0;C2=0.0
-D3=0.0;a3=1.0;xe3=1.0;C3=0.0
-D4=0.0;a4=1.0;xe4=1.0;C4=0.0
-D5=0.0;a5=1.0;xe5=1.0;C5=0.0
-D6=0.0;a6=1.0;xe6=1.0;C6=0.0
-D7=0.0;a7=1.0;xe7=1.0;C7=0.0
-D8=0.0;a8=1.0;xe8=1.0;C8=0.0
-D9=0.0;a9=1.0;xe9=1.0;C9=0.0
-D10=0.0;a10=1.0;xe10=1.0;C10=0.0
-D11=0.0;a11=1.0;xe11=1.0;C11=0.0
-D12=0.0;a12=1.0;xe12=1.0;C12=0.0
-D13=0.0;a13=1.0;xe13=1.0;C13=0.0
-D14=0.0;a14=1.0;xe14=1.0;C14=0.0
-D15=0.0;a15=1.0;xe15=1.0;C15=0.0
-D16=0.0;a16=1.0;xe16=1.0;C16=0.0
-D17=0.0;a17=1.0;xe17=1.0;C17=0.0
-D18=0.0;a18=1.0;xe18=1.0;C18=0.0
-D19=0.0;a19=1.0;xe19=1.0;C19=0.0
-D20=0.0;a20=1.0;xe20=1.0;C20=0.0
-D21=0.0;a21=1.0;xe21=1.0;C21=0.0
-D22=0.0;a22=1.0;xe22=1.0;C22=0.0
-D23=0.0;a23=1.0;xe23=1.0;C23=0.0
+D0=0.0;a0=2.0;xe0=1.0;C0=0.0
+D1=0.0;a1=2.0;xe1=1.0;C1=0.0
+D2=0.0;a2=2.0;xe2=1.0;C2=0.0
+D3=0.0;a3=2.0;xe3=1.0;C3=0.0
+D4=0.0;a4=2.0;xe4=1.0;C4=0.0
+D5=0.0;a5=2.0;xe5=1.0;C5=0.0
+D6=0.0;a6=2.0;xe6=1.0;C6=0.0
+D7=0.0;a7=2.0;xe7=1.0;C7=0.0
+D8=0.0;a8=2.0;xe8=1.0;C8=0.0
+D9=0.0;a9=2.0;xe9=1.0;C9=0.0
+D10=0.0;a10=2.0;xe10=1.0;C10=0.0
+D11=0.0;a11=2.0;xe11=1.0;C11=0.0
+D12=0.0;a12=2.0;xe12=1.0;C12=0.0
+D13=0.0;a13=2.0;xe13=1.0;C13=0.0
+D14=0.0;a14=2.0;xe14=1.0;C14=0.0
+D15=0.0;a15=2.0;xe15=1.0;C15=0.0
+D16=0.0;a16=2.0;xe16=1.0;C16=0.0
+D17=0.0;a17=2.0;xe17=1.0;C17=0.0
+D18=0.0;a18=2.0;xe18=1.0;C18=0.0
+D19=0.0;a19=2.0;xe19=1.0;C19=0.0
+D20=0.0;a20=2.0;xe20=1.0;C20=0.0
+D21=0.0;a21=2.0;xe21=1.0;C21=0.0
+D22=0.0;a22=2.0;xe22=1.0;C22=0.0
+D23=0.0;a23=2.0;xe23=1.0;C23=0.0
 
 # function for fitting
  
@@ -70,7 +70,7 @@ f0(x) = D0*(1-exp(-a0*(x-xe0)))**2+C0
 filename='pes_fci.dat'
 if ( file_exists(filename) ){
 stats filename using 1:2 nooutput
-a0=1.0; xe0=STATS_pos_min_y; C0=STATS_min_y
+a0=2.0; xe0=STATS_pos_min_y; C0=STATS_min_y
 stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
 D0=last_y-C0
 fit [xmin:xmax] [*:*] f0(x) filename u 1:($2) via D0,a0,xe0,C0
@@ -80,7 +80,7 @@ f1(x) = D1*(1-exp(-a1*(x-xe1)))**2+C1
 filename='pes_rhf.dat'
 if ( file_exists(filename) ){
 stats filename using 1:2 nooutput
-a1=1.0; xe1=STATS_pos_min_y; C1=STATS_min_y
+a1=2.0; xe1=STATS_pos_min_y; C1=STATS_min_y
 stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
 D1=last_y-C1
 fit [xmin:xmax] [*:*] f1(x) filename u 1:($2) via D1,a1,xe1,C1
@@ -90,7 +90,7 @@ f2(x) = D2*(1-exp(-a2*(x-xe2)))**2+C2
 filename='pes_CISD.dat'
 if ( file_exists(filename) ){
 stats filename using 1:2 nooutput
-a2=1.0; xe2=STATS_pos_min_y; C2=STATS_min_y
+a2=2.0; xe2=STATS_pos_min_y; C2=STATS_min_y
 stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
 D2=last_y-C2
 fit [xmin:xmax] [*:*] f2(x) filename u 1:($2) via D2,a2,xe2,C2
@@ -100,7 +100,7 @@ f3(x) = D3*(1-exp(-a3*(x-xe3)))**2+C3
 filename='pes_CISDT.dat'
 if ( file_exists(filename) ){
 stats filename using 1:2 nooutput
-a3=1.0; xe3=STATS_pos_min_y; C3=STATS_min_y
+a3=2.0; xe3=STATS_pos_min_y; C3=STATS_min_y
 stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
 D3=last_y-C3
 fit [xmin:xmax] [*:*] f3(x) filename u 1:($2) via D3,a3,xe3,C3
@@ -110,7 +110,7 @@ f4(x) = D4*(1-exp(-a4*(x-xe4)))**2+C4
 filename='pes_CISDTQ.dat'
 if ( file_exists(filename) ){
 stats filename using 1:2 nooutput
-a4=1.0; xe4=STATS_pos_min_y; C4=STATS_min_y
+a4=2.0; xe4=STATS_pos_min_y; C4=STATS_min_y
 stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
 D4=last_y-C4
 fit [xmin:xmax] [*:*] f4(x) filename u 1:($2) via D4,a4,xe4,C4
@@ -120,7 +120,7 @@ f5(x) = D5*(1-exp(-a5*(x-xe5)))**2+C5
 filename='pes_s0.dat'
 if ( file_exists(filename) ){
 stats filename using 1:2 nooutput
-a5=1.0; xe5=STATS_pos_min_y; C5=STATS_min_y
+a5=2.0; xe5=STATS_pos_min_y; C5=STATS_min_y
 stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
 D5=last_y-C5
 fit [xmin:xmax] [*:*] f5(x) filename u 1:($2) via D5,a5,xe5,C5
@@ -130,7 +130,7 @@ f6(x) = D6*(1-exp(-a6*(x-xe6)))**2+C6
 filename='pes_s2.dat'
 if ( file_exists(filename) ){
 stats filename using 1:2 nooutput
-a6=1.0; xe6=STATS_pos_min_y; C6=STATS_min_y
+a6=2.0; xe6=STATS_pos_min_y; C6=STATS_min_y
 stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
 D6=last_y-C6
 fit [xmin:xmax] [*:*] f6(x) filename u 1:($2) via D6,a6,xe6,C6
@@ -140,7 +140,7 @@ f7(x) = D7*(1-exp(-a7*(x-xe7)))**2+C7
 filename='pes_s4.dat'
 if ( file_exists(filename) ){
 stats filename using 1:2 nooutput
-a7=1.0; xe7=STATS_pos_min_y; C7=STATS_min_y
+a7=2.0; xe7=STATS_pos_min_y; C7=STATS_min_y
 stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
 D7=last_y-C7
 fit [xmin:xmax] [*:*] f7(x) filename u 1:($2) via D7,a7,xe7,C7
@@ -150,7 +150,7 @@ f8(x) = D8*(1-exp(-a8*(x-xe8)))**2+C8
 filename='pes_CIo1.dat'
 if ( file_exists(filename) ){
 stats filename using 1:2 nooutput
-a8=1.0; xe8=STATS_pos_min_y; C8=STATS_min_y
+a8=2.0; xe8=STATS_pos_min_y; C8=STATS_min_y
 stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
 D8=last_y-C8
 fit [xmin:xmax] [*:*] f8(x) filename u 1:($2) via D8,a8,xe8,C8
@@ -160,7 +160,7 @@ f9(x) = D9*(1-exp(-a9*(x-xe9)))**2+C9
 filename='pes_CIo1.5.dat'
 if ( file_exists(filename) ){
 stats filename using 1:2 nooutput
-a9=1.0; xe9=STATS_pos_min_y; C9=STATS_min_y
+a9=2.0; xe9=STATS_pos_min_y; C9=STATS_min_y
 stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
 D9=last_y-C9
 fit [xmin:xmax] [*:*] f9(x) filename u 1:($2) via D9,a9,xe9,C9
@@ -170,7 +170,7 @@ f10(x) = D10*(1-exp(-a10*(x-xe10)))**2+C10
 filename='pes_CIo2.dat'
 if ( file_exists(filename) ){
 stats filename using 1:2 nooutput
-a10=1.0; xe10=STATS_pos_min_y; C10=STATS_min_y
+a10=2.0; xe10=STATS_pos_min_y; C10=STATS_min_y
 stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
 D10=last_y-C10
 fit [xmin:xmax] [*:*] f10(x) filename u 1:($2) via D10,a10,xe10,C10
@@ -180,7 +180,7 @@ f11(x) = D11*(1-exp(-a11*(x-xe11)))**2+C11
 filename='pes_CIo2.5.dat'
 if ( file_exists(filename) ){
 stats filename using 1:2 nooutput
-a11=1.0; xe11=STATS_pos_min_y; C11=STATS_min_y
+a11=2.0; xe11=STATS_pos_min_y; C11=STATS_min_y
 stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
 D11=last_y-C11
 fit [xmin:xmax] [*:*] f11(x) filename u 1:($2) via D11,a11,xe11,C11
@@ -190,7 +190,7 @@ f12(x) = D12*(1-exp(-a12*(x-xe12)))**2+C12
 filename='pes_CIo3.dat'
 if ( file_exists(filename) ){
 stats filename using 1:2 nooutput
-a12=1.0; xe12=STATS_pos_min_y; C12=STATS_min_y
+a12=2.0; xe12=STATS_pos_min_y; C12=STATS_min_y
 stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
 D12=last_y-C12
 fit [xmin:xmax] [*:*] f12(x) filename u 1:($2) via D12,a12,xe12,C12
@@ -200,7 +200,7 @@ f13(x) = D13*(1-exp(-a13*(x-xe13)))**2+C13
 filename='pes_CIo3.5.dat'
 if ( file_exists(filename) ){
 stats filename using 1:2 nooutput
-a13=1.0; xe13=STATS_pos_min_y; C13=STATS_min_y
+a13=2.0; xe13=STATS_pos_min_y; C13=STATS_min_y
 stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
 D13=last_y-C13
 fit [xmin:xmax] [*:*] f13(x) filename u 1:($2) via D13,a13,xe13,C13
@@ -210,7 +210,7 @@ f14(x) = D14*(1-exp(-a14*(x-xe14)))**2+C14
 filename='pes_CIo4.dat'
 if ( file_exists(filename) ){
 stats filename using 1:2 nooutput
-a14=1.0; xe14=STATS_pos_min_y; C14=STATS_min_y
+a14=2.0; xe14=STATS_pos_min_y; C14=STATS_min_y
 stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
 D14=last_y-C14
 fit [xmin:xmax] [*:*] f14(x) filename u 1:($2) via D14,a14,xe14,C14
@@ -220,7 +220,7 @@ f15(x) = D15*(1-exp(-a15*(x-xe15)))**2+C15
 filename='pes_ooCISD.dat'
 if ( file_exists(filename) ){
 stats filename using 1:2 nooutput
-a15=1.0; xe15=STATS_pos_min_y; C15=STATS_min_y
+a15=2.0; xe15=STATS_pos_min_y; C15=STATS_min_y
 stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
 D15=last_y-C15
 fit [xmin:xmax] [*:*] f15(x) filename u 1:($2) via D15,a15,xe15,C15
@@ -230,7 +230,7 @@ f16(x) = D16*(1-exp(-a16*(x-xe16)))**2+C16
 filename='pes_ooCISDT.dat'
 if ( file_exists(filename) ){
 stats filename using 1:2 nooutput
-a16=1.0; xe16=STATS_pos_min_y; C16=STATS_min_y
+a16=2.0; xe16=STATS_pos_min_y; C16=STATS_min_y
 stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
 D16=last_y-C16
 fit [xmin:xmax] [*:*] f16(x) filename u 1:($2) via D16,a16,xe16,C16
@@ -240,7 +240,7 @@ f17(x) = D17*(1-exp(-a17*(x-xe17)))**2+C17
 filename='pes_ooCIs0.dat'
 if ( file_exists(filename) ){
 stats filename using 1:2 nooutput
-a17=1.0; xe17=STATS_pos_min_y; C17=STATS_min_y
+a17=2.0; xe17=STATS_pos_min_y; C17=STATS_min_y
 stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
 D17=last_y-C17
 fit [xmin:xmax] [*:*] f17(x) filename u 1:($2) via D17,a17,xe17,C17
@@ -250,7 +250,7 @@ f18(x) = D18*(1-exp(-a18*(x-xe18)))**2+C18
 filename='pes_ooCIs2.dat'
 if ( file_exists(filename) ){
 stats filename using 1:2 nooutput
-a18=1.0; xe18=STATS_pos_min_y; C18=STATS_min_y
+a18=2.0; xe18=STATS_pos_min_y; C18=STATS_min_y
 stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
 D18=last_y-C18
 fit [xmin:xmax] [*:*] f18(x) filename u 1:($2) via D18,a18,xe18,C18
@@ -260,7 +260,7 @@ f19(x) = D19*(1-exp(-a19*(x-xe19)))**2+C19
 filename='pes_ooCIo1.dat'
 if ( file_exists(filename) ){
 stats filename using 1:2 nooutput
-a19=1.0; xe19=STATS_pos_min_y; C19=STATS_min_y
+a19=2.0; xe19=STATS_pos_min_y; C19=STATS_min_y
 stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
 D19=last_y-C19
 fit [xmin:xmax] [*:*] f19(x) filename u 1:($2) via D19,a19,xe19,C19
@@ -270,7 +270,7 @@ f20(x) = D20*(1-exp(-a20*(x-xe20)))**2+C20
 filename='pes_ooCIo1.5.dat'
 if ( file_exists(filename) ){
 stats filename using 1:2 nooutput
-a20=1.0; xe20=STATS_pos_min_y; C20=STATS_min_y
+a20=2.0; xe20=STATS_pos_min_y; C20=STATS_min_y
 stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
 D20=last_y-C20
 fit [xmin:xmax] [*:*] f20(x) filename u 1:($2) via D20,a20,xe20,C20
@@ -280,7 +280,7 @@ f21(x) = D21*(1-exp(-a21*(x-xe21)))**2+C21
 filename='pes_ooCIo2.dat'
 if ( file_exists(filename) ){
 stats filename using 1:2 nooutput
-a21=1.0; xe21=STATS_pos_min_y; C21=STATS_min_y
+a21=2.0; xe21=STATS_pos_min_y; C21=STATS_min_y
 stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
 D21=last_y-C21
 fit [xmin:xmax] [*:*] f21(x) filename u 1:($2) via D21,a21,xe21,C21
@@ -290,7 +290,7 @@ f22(x) = D22*(1-exp(-a22*(x-xe22)))**2+C22
 filename='pes_ooCIo2.5.dat'
 if ( file_exists(filename) ){
 stats filename using 1:2 nooutput
-a22=1.0; xe22=STATS_pos_min_y; C22=STATS_min_y
+a22=2.0; xe22=STATS_pos_min_y; C22=STATS_min_y
 stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
 D22=last_y-C22
 fit [xmin:xmax] [*:*] f22(x) filename u 1:($2) via D22,a22,xe22,C22
@@ -300,7 +300,7 @@ f23(x) = D23*(1-exp(-a23*(x-xe23)))**2+C23
 filename='pes_ooCIo3.dat'
 if ( file_exists(filename) ){
 stats filename using 1:2 nooutput
-a23=1.0; xe23=STATS_pos_min_y; C23=STATS_min_y
+a23=2.0; xe23=STATS_pos_min_y; C23=STATS_min_y
 stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
 D23=last_y-C23
 fit [xmin:xmax] [*:*] f23(x) filename u 1:($2) via D23,a23,xe23,C23
diff --git a/H8_cc-pvdz/pes_CISDTQ.dat b/H8_cc-pvdz/pes_CISDTQ.dat
index cbb5413..6b4ba36 100644
--- a/H8_cc-pvdz/pes_CISDTQ.dat
+++ b/H8_cc-pvdz/pes_CISDTQ.dat
@@ -60,10 +60,10 @@
 6.3           -3.86513806
 6.4           -4.03895963
 6.5           -3.93781661
-6.6           -3.93832607
-6.7           -3.85655984
-6.8           -3.94288054
-6.9           -3.94012647
+6.6           -3.94353415
+6.7           -3.88251916
+6.8           -3.94486071
+6.9           -3.94131095
 7.0           -3.94076026
 7.5           -3.94652098
 8.0           -3.94774171
diff --git a/H8_cc-pvdz/pes_s4.dat b/H8_cc-pvdz/pes_s4.dat
index 85366f2..39920d1 100644
--- a/H8_cc-pvdz/pes_s4.dat
+++ b/H8_cc-pvdz/pes_s4.dat
@@ -45,29 +45,29 @@
 4.8           -3.93120805
 4.9           -3.92751726
 5.0           -3.92454302
-5.1           -3.92217298
+5.1           -3.92217297
 5.2           -3.92032749
 5.3           -3.91892985
 5.4           -3.91791458
 5.5           -3.91724105
-5.6           -3.91687225
-5.7           -9.16396201
+5.6           -3.91686579
+5.7           -3.91672623
 5.8           -3.91674520
 5.9           -3.91685786
 6.0           -3.91701899
 6.1           -3.91720689
 6.2           -3.91740882
-6.3           -3.91114250
+6.3           -3.91761413
 6.4           -3.91782320
 6.5           -3.91802734
 6.6           -3.91822134
 6.7           -3.91841078
 6.8           -3.91859201
-6.9           -3.91876432
+6.9           -3.91876437
 7.0           -3.91892604
 7.5           -3.91957879
 8.0           -3.92000702
 8.5           -3.92037090
 9.0           -3.92056201
-9.5           -3.92112692
+9.5           -3.92055302
 10.0          -3.92042052
diff --git a/N2_cc-pvdz/pes_ooCIs2.dat b/N2_cc-pvdz/pes_ooCIs2.dat
index 392d115..9a09557 100644
--- a/N2_cc-pvdz/pes_ooCIs2.dat
+++ b/N2_cc-pvdz/pes_ooCIs2.dat
@@ -15,3 +15,4 @@
 1.6         -108.87965670
 1.7         -108.88504368
 1.8         -108.79981923
+1.9         -108.81930451
diff --git a/ethylene_cc-pvdz/pes_s2.dat b/ethylene_cc-pvdz/pes_s2.dat
index 2c9452a..58a694e 100644
--- a/ethylene_cc-pvdz/pes_s2.dat
+++ b/ethylene_cc-pvdz/pes_s2.dat
@@ -19,7 +19,7 @@
 3.2          -78.04414313
 3.3          -78.02831407
 3.4          -78.01270731
-3.5          -77.99759491
+3.5          -77.99759487
 3.6          -77.98317690
 3.7          -77.96954393
 3.8          -77.95669727
diff --git a/ethylene_cc-pvdz/plot_closeness.gnu b/ethylene_cc-pvdz/plot_closeness.gnu
index 7a1eee2..4f6077c 100644
--- a/ethylene_cc-pvdz/plot_closeness.gnu
+++ b/ethylene_cc-pvdz/plot_closeness.gnu
@@ -12,7 +12,7 @@ set output 'plot_closeness.eps'
 #set yrange[1e-2:1]
 #set logscale y
 #set format y "10^{%T}"
-set yrange[0:0.5]
+set yrange[0:1.1]
 
 set xrange[1:1e11]
 set logscale x