diff --git a/bin/to_ezfio.py b/bin/to_ezfio.py index 1ca5a17..ff7604b 100755 --- a/bin/to_ezfio.py +++ b/bin/to_ezfio.py @@ -19,6 +19,7 @@ else: firstArg = sys.argv[1] file = getFile(firstArg) +file.convert_to_cartesian() print firstArg, 'recognized as', str(file).split('.')[-1].split()[0] from ezfio import ezfio @@ -52,7 +53,6 @@ def write_ezfioFile(res,filename): # AO Basis import string - is_cartesian = True at = [] num_prim = [] magnetic_number = [] @@ -62,29 +62,18 @@ def write_ezfioFile(res,filename): power_z = [] coefficient = [] exponent = [] - for b in res.basis: - if '+' in b.sym or '-' in b.sym: - is_cartesian = False - names = ["s","p","d","f","g","h","i","j"] for b in res.basis: c = b.center for i,atom in enumerate(res.geometry): if atom.coord == c: at.append(i+1) num_prim.append(len(b.prim)) - if is_cartesian: - s = b.sym - power_x.append( string.count(s,"x") ) - power_y.append( string.count(s,"y") ) - power_z.append( string.count(s,"z") ) - else: - magnetic_number.append(names.index(b.sym[0])) - angular_number.append(int(b.sym[1:])) + s = b.sym + power_x.append( string.count(s,"x") ) + power_y.append( string.count(s,"y") ) + power_z.append( string.count(s,"z") ) coefficient.append( b.coef ) exponent.append( [ p.expo for p in b.prim ] ) - if not is_cartesian: - print 'Only cartesian basis functions work...' - sys.exit(0) ezfio.ao_basis_ao_num = len(res.basis) ezfio.ao_basis_ao_nucl = at ezfio.ao_basis_ao_prim_num = num_prim diff --git a/src/eplf_function.irp.f b/src/eplf_function.irp.f index a7088d4..9d83ab3 100644 --- a/src/eplf_function.irp.f +++ b/src/eplf_function.irp.f @@ -80,13 +80,13 @@ END_PROVIDER do j=1,elec_beta_num do i=1,elec_beta_num - eplf_up_up = eplf_up_up + 2.d0*mo_value_p(i)* ( & + eplf_up_up += 2.d0*mo_value_p(i)* ( & mo_value_p(i)*mo_eplf_integral_matrix(j,j) - & mo_value_p(j)*mo_eplf_integral_matrix(i,j) ) enddo do i=elec_beta_num+1,elec_alpha_num - eplf_up_up = eplf_up_up + mo_value_p(i)* ( & + eplf_up_up += mo_value_p(i)* ( & mo_value_p(i)*mo_eplf_integral_matrix(j,j) - & mo_value_p(j)*mo_eplf_integral_matrix(i,j) ) enddo @@ -94,7 +94,7 @@ END_PROVIDER do j=elec_beta_num+1,elec_alpha_num do i=1,elec_alpha_num - eplf_up_up = eplf_up_up + mo_value_p(i)* ( & + eplf_up_up += mo_value_p(i)* ( & mo_value_p(i)*mo_eplf_integral_matrix(j,j) - & mo_value_p(j)*mo_eplf_integral_matrix(i,j) ) enddo @@ -102,7 +102,7 @@ END_PROVIDER do j=1,elec_beta_num do i=1,elec_alpha_num - eplf_up_dn = eplf_up_dn + mo_value_p(i)**2 * & + eplf_up_dn += mo_value_p(i)**2 * & mo_eplf_integral_matrix(j,j) enddo enddo @@ -162,7 +162,7 @@ double precision function ao_eplf_integral_primitive_oneD_numeric(a,xa,i,b,xb,j, x = xmin integer :: k do k=1,Npoints - dtemp = dtemp + & + dtemp += & (x-xa)**i * (x-xb)**j * exp(-(a*(x-xa)**2+b*(x-xb)**2+gmma*(x-xr)**2)) x = x+dx enddo @@ -294,6 +294,7 @@ double precision function ao_eplf_integral_primitive_oneD(a,xa,i,b,xb,j,gmma,xr) ! Gaussian product call gaussian_product(a,xa,b,xb,c1,p1,xp1) call gaussian_product(p1,xp1,gmma,xr,c,p,xp) + inv_p = 1.d0/p S00 = dsqrt(pi*inv_p)*c*c1 xpa = xp-xa @@ -314,21 +315,21 @@ recursive double precision function ObaraS(i,j,xpa,xpb,inv_p,S00) result(res) else ! (j>0) res = xpb*ObaraS(0,j-1,xpa,xpb,inv_p,S00) if (j>1) then - res = res + 0.5d0*dble(j-1)*inv_p*ObaraS(0,j-2,xpa,xpb,inv_p,S00) + res += 0.5d0*dble(j-1)*inv_p*ObaraS(0,j-2,xpa,xpb,inv_p,S00) endif endif ! (i==0).and.(j>0) else ! (i>0) if (j==0) then res = xpa*ObaraS(i-1,0,xpa,xpb,inv_p,S00) if (i>1) then - res = res + 0.5d0*dble(i-1)*inv_p*ObaraS(i-2,0,xpa,xpb,inv_p,S00) + res += 0.5d0*dble(i-1)*inv_p*ObaraS(i-2,0,xpa,xpb,inv_p,S00) endif else ! (i>0).and.(j>0) res = xpa * ObaraS(i-1,j,xpa,xpb,inv_p,S00) if (i>1) then - res = res + 0.5d0*dble(i-1)*inv_p*ObaraS(i-2,j,xpa,xpb,inv_p,S00) + res += 0.5d0*dble(i-1)*inv_p*ObaraS(i-2,j,xpa,xpb,inv_p,S00) endif - res = res + 0.5d0*dble(j)*inv_p*ObaraS(i-1,j-1,xpa,xpb,inv_p,S00) + res += 0.5d0*dble(j)*inv_p*ObaraS(i-1,j-1,xpa,xpb,inv_p,S00) endif ! (i>0).and.(j>0) endif ! (i>0) @@ -378,7 +379,7 @@ double precision function ao_eplf_integral(i,j,gmma,center) ao_power(j,3), & gmma, & center(3)) - ao_eplf_integral = ao_eplf_integral + integral*ao_coef(i,p)*ao_coef(j,q) + ao_eplf_integral += integral*ao_coef(i,p)*ao_coef(j,q) enddo enddo @@ -394,7 +395,7 @@ double precision function mo_eplf_integral(i,j) do k=1,ao_num if (mo_coef(k,i) /= 0.) then do l=1,ao_num - mo_eplf_integral = mo_eplf_integral + & + mo_eplf_integral += & mo_coef(k,i)*mo_coef(l,j)*ao_eplf_integral_matrix(k,l) enddo endif diff --git a/src/overlap.irp.f b/src/overlap.irp.f index a6b4001..fe8ab0f 100644 --- a/src/overlap.irp.f +++ b/src/overlap.irp.f @@ -122,13 +122,15 @@ subroutine gaussian_product(a,xa,b,xb,k,p,xp) ASSERT (a>0.) ASSERT (b>0.) + double precision :: t, xab, ab + + p_inv = 1.d0/(a+b) p = a+b - xp = (a*xa+b*xb) - - p_inv = 1.d0/p - - xp = xp*p_inv - k = dexp(-a*b*p_inv*(xa-xb)**2) + ab = a*b + t = (a*xa+b*xb) + xab = xa-xb + xp = t*p_inv + k = dexp(-ab*p_inv*xab**2) end subroutine diff --git a/test/c2h.out b/test/c2h.out index 9f19b36..b9b22d5 100644 --- a/test/c2h.out +++ b/test/c2h.out @@ -1,7 +1,7 @@ Entering Gaussian System, Link 0=/usr/local/g03/g03 Initial command: - /usr/local/g03/l1.exe /tmp/Gau-2977.inp -scrdir=/tmp/ - Entering Link 1 = /usr/local/g03/l1.exe PID= 2981. + /usr/local/g03/l1.exe /tmp/Gau-30286.inp -scrdir=/tmp/ + Entering Link 1 = /usr/local/g03/l1.exe PID= 30290. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. @@ -75,21 +75,21 @@ ****************************************** Gaussian 03: AM64L-G03RevC.02 12-Jun-2004 - 29-Oct-2009 + 21-Dec-2009 ****************************************** %mem=800Mb %chk=check - ----------------------------------------------- - #p cc-pvdz ROHF GFPRINT pop=Full 6d 10f out=wfn - ----------------------------------------------- + ---------------------------------------- + #p cc-pvdz ROHF GFPRINT pop=Full out=wfn + ---------------------------------------- 1/38=1/1; 2/17=6,18=5,40=1/2; - 3/5=16,8=22,11=2,16=1,24=100,25=1,30=1/1,2,3; + 3/5=16,11=2,16=1,24=100,25=1,30=1/1,2,3; 4/7=6/1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1; 99/5=1,6=100,9=1/99; - Leave Link 1 at Thu Oct 29 17:46:24 2009, MaxMem= 104857600 cpu: 0.1 + Leave Link 1 at Mon Dec 21 17:15:01 2009, MaxMem= 104857600 cpu: 0.1 (Enter /usr/local/g03/l101.exe) ----- titre @@ -109,7 +109,7 @@ AtZEff= 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 2.7928460 - Leave Link 101 at Thu Oct 29 17:46:25 2009, MaxMem= 104857600 cpu: 0.1 + Leave Link 101 at Mon Dec 21 17:15:02 2009, MaxMem= 104857600 cpu: 0.1 (Enter /usr/local/g03/l202.exe) Input orientation: --------------------------------------------------------------------- @@ -141,9 +141,9 @@ 3 1 0 0.000000 0.000000 -1.531957 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.9353403 44.9353403 - Leave Link 202 at Thu Oct 29 17:46:26 2009, MaxMem= 104857600 cpu: 0.1 + Leave Link 202 at Mon Dec 21 17:15:02 2009, MaxMem= 104857600 cpu: 0.1 (Enter /usr/local/g03/l301.exe) - Standard basis: CC-pVDZ (6D, 10F) + Standard basis: CC-pVDZ (5D, 7F) AO basis set: Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -0.888826872548 0.6665000000D+04 0.6935163173D-03 @@ -169,9 +169,9 @@ 0.5456000000D+00 0.7603767417D+00 Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -0.888826872548 0.1517000000D+00 0.1000000000D+01 - Atom C1 Shell 6 D 1 bf 10 - 15 0.000000000000 0.000000000000 -0.888826872548 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -0.888826872548 0.5500000000D+00 0.1000000000D+01 - Atom C2 Shell 7 S 7 bf 16 - 16 0.000000000000 0.000000000000 1.371323378145 + Atom C2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 1.371323378145 0.6665000000D+04 0.6935163173D-03 0.1000000000D+04 0.5341502433D-02 0.2280000000D+03 0.2713667141D-01 @@ -179,7 +179,7 @@ 0.2106000000D+02 0.2755086365D+00 0.7495000000D+01 0.4510864331D+00 0.2797000000D+01 0.2875657448D+00 - Atom C2 Shell 8 S 7 bf 17 - 17 0.000000000000 0.000000000000 1.371323378145 + Atom C2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 1.371323378145 0.6665000000D+04 0.6283132185D-06 0.1000000000D+04 -0.5484799995D-04 0.6471000000D+02 -0.3631370641D-02 @@ -187,63 +187,62 @@ 0.7495000000D+01 -0.1109098848D+00 0.2797000000D+01 -0.1347422469D+00 0.5215000000D+00 0.1101758493D+01 - Atom C2 Shell 9 S 1 bf 18 - 18 0.000000000000 0.000000000000 1.371323378145 + Atom C2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 1.371323378145 0.1596000000D+00 0.1000000000D+01 - Atom C2 Shell 10 P 3 bf 19 - 21 0.000000000000 0.000000000000 1.371323378145 + Atom C2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 1.371323378145 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 - Atom C2 Shell 11 P 1 bf 22 - 24 0.000000000000 0.000000000000 1.371323378145 + Atom C2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 1.371323378145 0.1517000000D+00 0.1000000000D+01 - Atom C2 Shell 12 D 1 bf 25 - 30 0.000000000000 0.000000000000 1.371323378145 + Atom C2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 1.371323378145 0.5500000000D+00 0.1000000000D+01 - Atom H3 Shell 13 S 3 bf 31 - 31 0.000000000000 0.000000000000 -2.894979033580 + Atom H3 Shell 13 S 3 bf 29 - 29 0.000000000000 0.000000000000 -2.894979033580 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 - Atom H3 Shell 14 S 1 bf 32 - 32 0.000000000000 0.000000000000 -2.894979033580 + Atom H3 Shell 14 S 1 bf 30 - 30 0.000000000000 0.000000000000 -2.894979033580 0.1220000000D+00 0.1000000000D+01 - Atom H3 Shell 15 P 1 bf 33 - 35 0.000000000000 0.000000000000 -2.894979033580 + Atom H3 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -2.894979033580 0.7270000000D+00 0.1000000000D+01 - There are 19 symmetry adapted basis functions of A1 symmetry. + There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. - 35 basis functions, 73 primitive gaussians, 35 cartesian basis functions + 33 basis functions, 73 primitive gaussians, 35 cartesian basis functions 7 alpha electrons 6 beta electrons nuclear repulsion energy 20.3253147184 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F - Leave Link 301 at Thu Oct 29 17:46:27 2009, MaxMem= 104857600 cpu: 0.0 + Leave Link 301 at Mon Dec 21 17:15:03 2009, MaxMem= 104857600 cpu: 0.0 (Enter /usr/local/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. - NBasis= 35 RedAO= T NBF= 19 2 7 7 - NBsUse= 35 1.00D-06 NBFU= 19 2 7 7 - Leave Link 302 at Thu Oct 29 17:46:28 2009, MaxMem= 104857600 cpu: 0.1 + NBasis= 33 RedAO= T NBF= 17 2 7 7 + NBsUse= 33 1.00D-06 NBFU= 17 2 7 7 + Leave Link 302 at Mon Dec 21 17:15:04 2009, MaxMem= 104857600 cpu: 0.1 (Enter /usr/local/g03/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Thu Oct 29 17:46:29 2009, MaxMem= 104857600 cpu: 0.0 + Leave Link 303 at Mon Dec 21 17:15:05 2009, MaxMem= 104857600 cpu: 0.0 (Enter /usr/local/g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Harris En= -76.1887499240126 + Harris En= -76.1840668238755 Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) - (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) - (SG) + (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 2-SG. - Leave Link 401 at Thu Oct 29 17:46:30 2009, MaxMem= 104857600 cpu: 0.0 + Leave Link 401 at Mon Dec 21 17:15:06 2009, MaxMem= 104857600 cpu: 0.0 (Enter /usr/local/g03/l502.exe) Warning! Cutoffs for single-point calculations used. Restricted open shell SCF: @@ -253,93 +252,93 @@ No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. - Keep R1 and R2 integrals in memory in canonical form, NReq= 1262718. - IEnd= 21864 IEndB= 21864 NGot= 104857600 MDV= 104456093 - LenX= 104456093 + Keep R1 and R2 integrals in memory in canonical form, NReq= 1262716. + IEnd= 21862 IEndB= 21862 NGot= 104857600 MDV= 104456095 + LenX= 104456095 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: - E= -76.0267389140105 - DIIS: error= 6.24D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -76.0267389140105 IErMin= 1 ErrMin= 6.24D-02 - ErrMax= 6.24D-02 EMaxC= 1.00D-01 BMatC= 1.34D-01 BMatP= 1.34D-01 - IDIUse=3 WtCom= 3.76D-01 WtEn= 6.24D-01 + E= -76.0309173995472 + DIIS: error= 5.33D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -76.0309173995472 IErMin= 1 ErrMin= 5.33D-02 + ErrMax= 5.33D-02 EMaxC= 1.00D-01 BMatC= 1.10D-01 BMatP= 1.10D-01 + IDIUse=3 WtCom= 4.67D-01 WtEn= 5.33D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.458 Goal= None Shift= 0.000 GapD= 0.458 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - RMSDP=1.29D-02 MaxDP=1.55D-01 OVMax= 1.50D-01 + RMSDP=1.10D-02 MaxDP=1.14D-01 OVMax= 1.50D-01 Cycle 2 Pass 1 IDiag 1: - E= -76.1151992024262 Delta-E= -0.088460288416 Rises=F Damp=F - DIIS: error= 3.25D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -76.1151992024262 IErMin= 2 ErrMin= 3.25D-02 - ErrMax= 3.25D-02 EMaxC= 1.00D-01 BMatC= 2.69D-02 BMatP= 1.34D-01 - IDIUse=3 WtCom= 6.75D-01 WtEn= 3.25D-01 - Coeff-Com: 0.268D+00 0.732D+00 + E= -76.1154674145651 Delta-E= -0.084550015018 Rises=F Damp=F + DIIS: error= 3.23D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -76.1154674145651 IErMin= 2 ErrMin= 3.23D-02 + ErrMax= 3.23D-02 EMaxC= 1.00D-01 BMatC= 2.56D-02 BMatP= 1.10D-01 + IDIUse=3 WtCom= 6.77D-01 WtEn= 3.23D-01 + Coeff-Com: 0.296D+00 0.704D+00 Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.181D+00 0.819D+00 - Gap= 0.356 Goal= None Shift= 0.000 - RMSDP=5.56D-03 MaxDP=5.47D-02 DE=-8.85D-02 OVMax= 7.68D-02 + Coeff: 0.201D+00 0.799D+00 + Gap= 0.358 Goal= None Shift= 0.000 + RMSDP=5.48D-03 MaxDP=4.49D-02 DE=-8.46D-02 OVMax= 7.44D-02 Cycle 3 Pass 1 IDiag 1: - E= -76.1365849425806 Delta-E= -0.021385740154 Rises=F Damp=F - DIIS: error= 1.21D-02 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -76.1365849425806 IErMin= 3 ErrMin= 1.21D-02 - ErrMax= 1.21D-02 EMaxC= 1.00D-01 BMatC= 5.83D-03 BMatP= 2.69D-02 - IDIUse=3 WtCom= 8.79D-01 WtEn= 1.21D-01 - Coeff-Com: 0.802D-02 0.310D+00 0.682D+00 - Coeff-En: 0.000D+00 0.264D-01 0.974D+00 - Coeff: 0.705D-02 0.276D+00 0.717D+00 - Gap= 0.382 Goal= None Shift= 0.000 - RMSDP=1.90D-03 MaxDP=2.21D-02 DE=-2.14D-02 OVMax= 3.04D-02 + E= -76.1372053330376 Delta-E= -0.021737918472 Rises=F Damp=F + DIIS: error= 1.09D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -76.1372053330376 IErMin= 3 ErrMin= 1.09D-02 + ErrMax= 1.09D-02 EMaxC= 1.00D-01 BMatC= 4.84D-03 BMatP= 2.56D-02 + IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01 + Coeff-Com: 0.244D-01 0.307D+00 0.669D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.217D-01 0.273D+00 0.705D+00 + Gap= 0.381 Goal= None Shift= 0.000 + RMSDP=1.89D-03 MaxDP=2.12D-02 DE=-2.17D-02 OVMax= 2.77D-02 Cycle 4 Pass 1 IDiag 1: - E= -76.1417423981709 Delta-E= -0.005157455590 Rises=F Damp=F - DIIS: error= 2.17D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -76.1417423981709 IErMin= 4 ErrMin= 2.17D-03 - ErrMax= 2.17D-03 EMaxC= 1.00D-01 BMatC= 2.12D-04 BMatP= 5.83D-03 - IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-02 - Coeff-Com: -0.136D-01 0.197D-01 0.200D+00 0.794D+00 + E= -76.1415742488256 Delta-E= -0.004368915788 Rises=F Damp=F + DIIS: error= 2.00D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -76.1415742488256 IErMin= 4 ErrMin= 2.00D-03 + ErrMax= 2.00D-03 EMaxC= 1.00D-01 BMatC= 1.58D-04 BMatP= 4.84D-03 + IDIUse=3 WtCom= 9.80D-01 WtEn= 2.00D-02 + Coeff-Com: -0.172D-01-0.355D-03 0.174D+00 0.844D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.133D-01 0.193D-01 0.195D+00 0.799D+00 + Coeff: -0.169D-01-0.348D-03 0.171D+00 0.847D+00 Gap= 0.378 Goal= None Shift= 0.000 - RMSDP=7.38D-04 MaxDP=1.35D-02 DE=-5.16D-03 OVMax= 5.24D-03 + RMSDP=7.67D-04 MaxDP=1.48D-02 DE=-4.37D-03 OVMax= 4.50D-03 Cycle 5 Pass 1 IDiag 1: - E= -76.1419634180508 Delta-E= -0.000221019880 Rises=F Damp=F - DIIS: error= 2.73D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -76.1419634180508 IErMin= 5 ErrMin= 2.73D-04 - ErrMax= 2.73D-04 EMaxC= 1.00D-01 BMatC= 2.94D-06 BMatP= 2.12D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 - Coeff-Com: 0.132D-02-0.953D-02-0.466D-01-0.612D-01 0.112D+01 + E= -76.1417484529556 Delta-E= -0.000174204130 Rises=F Damp=F + DIIS: error= 2.38D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -76.1417484529556 IErMin= 5 ErrMin= 2.38D-04 + ErrMax= 2.38D-04 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 1.58D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.38D-03 + Coeff-Com: 0.483D-03-0.641D-02-0.327D-01-0.371D-01 0.108D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.132D-02-0.951D-02-0.465D-01-0.611D-01 0.112D+01 + Coeff: 0.481D-03-0.640D-02-0.326D-01-0.370D-01 0.108D+01 Gap= 0.379 Goal= None Shift= 0.000 - RMSDP=2.23D-04 MaxDP=3.09D-03 DE=-2.21D-04 OVMax= 2.19D-03 + RMSDP=2.23D-04 MaxDP=2.99D-03 DE=-1.74D-04 OVMax= 2.09D-03 Cycle 6 Pass 1 IDiag 1: - E= -76.1419687093434 Delta-E= -0.000005291293 Rises=F Damp=F - DIIS: error= 1.30D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -76.1419687093434 IErMin= 6 ErrMin= 1.30D-04 - ErrMax= 1.30D-04 EMaxC= 1.00D-01 BMatC= 3.66D-07 BMatP= 2.94D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 - Coeff-Com: 0.102D-02-0.387D-02-0.244D-01-0.618D-01 0.366D+00 0.723D+00 + E= -76.1417527265104 Delta-E= -0.000004273555 Rises=F Damp=F + DIIS: error= 1.08D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -76.1417527265104 IErMin= 6 ErrMin= 1.08D-04 + ErrMax= 1.08D-04 EMaxC= 1.00D-01 BMatC= 3.36D-07 BMatP= 2.08D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 + Coeff-Com: 0.101D-02-0.187D-02-0.198D-01-0.629D-01 0.348D+00 0.736D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.102D-02-0.387D-02-0.243D-01-0.618D-01 0.366D+00 0.723D+00 + Coeff: 0.101D-02-0.187D-02-0.198D-01-0.629D-01 0.348D+00 0.736D+00 Gap= 0.379 Goal= None Shift= 0.000 - RMSDP=8.83D-05 MaxDP=1.41D-03 DE=-5.29D-06 OVMax= 8.79D-04 + RMSDP=8.84D-05 MaxDP=1.37D-03 DE=-4.27D-06 OVMax= 8.33D-04 - SCF Done: E(ROHF) = -76.1419687093 A.U. after 6 cycles - Convg = 0.8827D-04 -V/T = 2.0023 + SCF Done: E(ROHF) = -76.1417527265 A.U. after 6 cycles + Convg = 0.8841D-04 -V/T = 2.0012 S**2 = 0.7500 - KE= 7.596465821717D+01 PE=-2.179438569834D+02 EE= 4.551191533841D+01 + KE= 7.604724555254D+01 PE=-2.180320923106D+02 EE= 4.551777931315D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Thu Oct 29 17:46:31 2009, MaxMem= 104857600 cpu: 0.2 + Leave Link 502 at Mon Dec 21 17:15:07 2009, MaxMem= 104857600 cpu: 0.2 (Enter /usr/local/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=1. @@ -351,869 +350,808 @@ Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) - Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) + Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) - (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) - (SG) + (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) The electronic state is 2-SG. - Alpha occ. eigenvalues -- -11.28905 -11.26180 -1.02950 -0.73153 -0.41971 - Alpha occ. eigenvalues -- -0.41971 -0.18326 - Alpha virt. eigenvalues -- 0.19537 0.19537 0.20534 0.42376 0.51778 - Alpha virt. eigenvalues -- 0.64551 0.64551 0.75277 0.80367 0.80367 - Alpha virt. eigenvalues -- 0.90360 1.23588 1.23588 1.26247 1.29170 - Alpha virt. eigenvalues -- 1.29170 1.32557 1.66864 1.66864 1.81433 - Alpha virt. eigenvalues -- 1.81433 2.00053 2.46174 2.46174 2.57219 - Alpha virt. eigenvalues -- 2.63829 3.03059 4.61072 + Alpha occ. eigenvalues -- -11.28672 -11.26095 -1.02950 -0.73158 -0.41972 + Alpha occ. eigenvalues -- -0.41972 -0.18341 + Alpha virt. eigenvalues -- 0.19527 0.19527 0.20567 0.42648 0.53898 + Alpha virt. eigenvalues -- 0.64552 0.64552 0.80372 0.80372 0.80937 + Alpha virt. eigenvalues -- 0.92914 1.23577 1.23577 1.26431 1.29156 + Alpha virt. eigenvalues -- 1.29156 1.34132 1.66852 1.66852 1.81420 + Alpha virt. eigenvalues -- 1.81420 2.10346 2.46164 2.46164 2.57614 + Alpha virt. eigenvalues -- 3.41295 Molecular Orbital Coefficients 1 2 3 4 5 (SG)--O (SG)--O (SG)--O (SG)--O (PI)--O - EIGENVALUES -- -11.28905 -11.26180 -1.02950 -0.73153 -0.41971 - 1 1 C 1S 0.06819 0.99442 -0.17398 -0.07623 0.00000 - 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EIGENVALUES -- -0.41971 -0.18326 0.19537 0.19537 0.20534 - 1 1 C 1S 0.00000 0.05160 0.00000 0.00000 0.08496 - 2 2S 0.00000 -0.13256 0.00000 0.00000 -0.10550 - 3 3S 0.00000 -0.00245 0.00000 0.00000 -0.65876 - 4 4PX 0.00000 0.00000 0.00000 0.33360 0.00000 - 5 4PY 0.41011 0.00000 0.33360 0.00000 0.00000 - 6 4PZ 0.00000 -0.17070 0.00000 0.00000 0.19557 - 7 5PX 0.00000 0.00000 0.00000 0.84393 0.00000 - 8 5PY 0.26079 0.00000 0.84393 0.00000 0.00000 - 9 5PZ 0.00000 -0.00375 0.00000 0.00000 1.88190 - 10 6XX 0.00000 0.00361 0.00000 0.00000 0.01379 - 11 6YY 0.00000 0.00361 0.00000 0.00000 0.01379 - 12 6ZZ 0.00000 -0.00441 0.00000 0.00000 0.02163 - 13 6XY 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 6XZ 0.00000 0.00000 0.00000 -0.03287 0.00000 - 15 6YZ 0.03367 0.00000 -0.03287 0.00000 0.00000 - 16 2 C 1S 0.00000 -0.11637 0.00000 0.00000 -0.00258 - 17 2S 0.00000 0.31126 0.00000 0.00000 0.09506 - 18 3S 0.00000 0.37829 0.00000 0.00000 -1.60263 - 19 4PX 0.00000 0.00000 0.00000 -0.35971 0.00000 - 20 4PY 0.41629 0.00000 -0.35971 0.00000 0.00000 - 21 4PZ 0.00000 0.52040 0.00000 0.00000 -0.07411 - 22 5PX 0.00000 0.00000 0.00000 -0.83692 0.00000 - 23 5PY 0.24656 0.00000 -0.83692 0.00000 0.00000 - 24 5PZ 0.00000 0.27897 0.00000 0.00000 0.54698 - 25 6XX 0.00000 -0.00491 0.00000 0.00000 0.01888 - 26 6YY 0.00000 -0.00491 0.00000 0.00000 0.01888 - 27 6ZZ 0.00000 0.03103 0.00000 0.00000 -0.00291 - 28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000 - 29 6XZ 0.00000 0.00000 0.00000 -0.02887 0.00000 - 30 6YZ -0.03556 0.00000 -0.02887 0.00000 0.00000 - 31 3 H 1S 0.00000 0.05393 0.00000 0.00000 0.04620 - 32 2S 0.00000 0.04591 0.00000 0.00000 2.69638 - 33 3PX 0.00000 0.00000 0.00000 0.03219 0.00000 - 34 3PY 0.01711 0.00000 0.03219 0.00000 0.00000 - 35 3PZ 0.00000 -0.00056 0.00000 0.00000 0.01289 + EIGENVALUES -- -0.41972 -0.18341 0.19527 0.19527 0.20567 + 1 1 C 1S 0.00000 0.05181 0.00000 0.00000 0.08045 + 2 2S 0.00000 -0.12993 0.00000 0.00000 -0.10868 + 3 3S 0.00000 -0.02076 0.00000 0.00000 -0.63971 + 4 4PX 0.41007 0.00000 0.00000 0.33360 0.00000 + 5 4PY 0.00000 0.00000 0.33360 0.00000 0.00000 + 6 4PZ 0.00000 -0.16897 0.00000 0.00000 0.19805 + 7 5PX 0.26077 0.00000 0.00000 0.84396 0.00000 + 8 5PY 0.00000 0.00000 0.84396 0.00000 0.00000 + 9 5PZ 0.00000 -0.01669 0.00000 0.00000 1.86768 + 10 6D 0 0.00000 -0.00576 0.00000 0.00000 -0.00229 + 11 6D+1 0.03366 0.00000 0.00000 -0.03287 0.00000 + 12 6D-1 0.00000 0.00000 -0.03287 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 -0.11845 0.00000 0.00000 -0.00473 + 16 2S 0.00000 0.31189 0.00000 0.00000 0.09725 + 17 3S 0.00000 0.41380 0.00000 0.00000 -1.55646 + 18 4PX 0.41614 0.00000 0.00000 -0.35946 0.00000 + 19 4PY 0.00000 0.00000 -0.35946 0.00000 0.00000 + 20 4PZ 0.00000 0.52064 0.00000 0.00000 -0.07914 + 21 5PX 0.24676 0.00000 0.00000 -0.83716 0.00000 + 22 5PY 0.00000 0.00000 -0.83716 0.00000 0.00000 + 23 5PZ 0.00000 0.26827 0.00000 0.00000 0.53330 + 24 6D 0 0.00000 0.02361 0.00000 0.00000 -0.01299 + 25 6D+1 -0.03552 0.00000 0.00000 -0.02894 0.00000 + 26 6D-1 0.00000 0.00000 -0.02894 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.05425 0.00000 0.00000 0.05171 + 30 2S 0.00000 0.04128 0.00000 0.00000 2.68335 + 31 3PX 0.01712 0.00000 0.00000 0.03219 0.00000 + 32 3PY 0.00000 0.00000 0.03219 0.00000 0.00000 + 33 3PZ 0.00000 -0.00002 0.00000 0.00000 0.01930 11 12 13 14 15 - 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16 2 C 1S 2.05845 - 17 2S -0.02394 0.33561 - 18 3S -0.02734 0.25923 0.34352 - 19 4PX 0.00000 0.00000 0.00000 0.34659 - 20 4PY 0.00000 0.00000 0.00000 0.00000 0.34659 - 21 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 - 22 5PX 0.00000 0.00000 0.00000 0.10895 0.00000 - 23 5PY 0.00000 0.00000 0.00000 0.00000 0.10895 - 24 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 - 25 6XX -0.00003 -0.00565 -0.00572 0.00000 0.00000 - 26 6YY -0.00003 -0.00565 -0.00572 0.00000 0.00000 - 27 6ZZ -0.00087 0.01737 0.01715 0.00000 0.00000 - 28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000 - 29 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000 - 30 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000 - 31 3 H 1S 0.00001 -0.00068 -0.01116 0.00000 0.00000 - 32 2S 0.00031 -0.00379 -0.01262 0.00000 0.00000 - 33 3PX 0.00000 0.00000 0.00000 0.00004 0.00000 - 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00004 - 35 3PZ 0.00000 0.00002 -0.00054 0.00000 0.00000 + 16 2S 0.33575 + 17 3S 0.27225 0.37448 + 18 4PX 0.00000 0.00000 0.34634 + 19 4PY 0.00000 0.00000 0.00000 0.34634 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.38275 + 21 5PX 0.00000 0.00000 0.10901 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.10901 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.09300 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00067 -0.00980 0.00000 0.00000 -0.00138 + 30 2S -0.00396 -0.01172 0.00000 0.00000 -0.00519 + 31 3PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00004 0.00000 + 33 3PZ 0.00002 -0.00042 0.00000 0.00000 0.00006 21 22 23 24 25 - 21 4PZ 0.38313 - 22 5PX 0.00000 0.12158 - 23 5PY 0.00000 0.00000 0.12158 - 24 5PZ 0.09528 0.00000 0.00000 0.09109 - 25 6XX 0.00000 0.00000 0.00000 0.00000 0.00026 - 26 6YY 0.00000 0.00000 0.00000 0.00000 0.00009 - 27 6ZZ 0.00000 0.00000 0.00000 0.00000 -0.00022 - 28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000 - 29 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000 - 30 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000 - 31 3 H 1S -0.00138 0.00000 0.00000 -0.01321 0.00002 - 32 2S -0.00542 0.00000 0.00000 -0.01273 0.00014 - 33 3PX 0.00000 0.00043 0.00000 0.00000 0.00000 - 34 3PY 0.00000 0.00000 0.00043 0.00000 0.00000 - 35 3PZ 0.00007 0.00000 0.00000 -0.00034 0.00000 + 21 5PX 0.12179 + 22 5PY 0.00000 0.12179 + 23 5PZ 0.00000 0.00000 0.08531 + 24 6D 0 0.00000 0.00000 0.00000 0.00180 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00252 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 -0.01213 0.00004 0.00000 + 30 2S 0.00000 0.00000 -0.01152 -0.00008 0.00000 + 31 3PX 0.00043 0.00000 0.00000 0.00000 0.00001 + 32 3PY 0.00000 0.00043 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 -0.00030 0.00004 0.00000 26 27 28 29 30 - 26 6YY 0.00026 - 27 6ZZ -0.00022 0.00252 - 28 6XY 0.00000 0.00000 0.00000 - 29 6XZ 0.00000 0.00000 0.00000 0.00253 - 30 6YZ 0.00000 0.00000 0.00000 0.00000 0.00253 - 31 3 H 1S 0.00002 0.00021 0.00000 0.00000 0.00000 - 32 2S 0.00014 0.00004 0.00000 0.00000 0.00000 - 33 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 - 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 - 35 3PZ 0.00000 0.00006 0.00000 0.00000 0.00000 - 31 32 33 34 35 - 31 3 H 1S 0.35504 - 32 2S 0.07249 0.03489 - 33 3PX 0.00000 0.00000 0.00059 - 34 3PY 0.00000 0.00000 0.00000 0.00059 - 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00285 + 26 6D-1 0.00252 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00000 0.35666 + 30 2S 0.00000 0.00000 0.00000 0.07073 0.03319 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 + 31 3PX 0.00059 + 32 3PY 0.00000 0.00059 + 33 3PZ 0.00000 0.00000 0.00296 Gross orbital populations: TOTAL ALPHA BETA SPIN - 1 1 C 1S 1.99768 0.99890 0.99878 0.00013 - 2 2S 0.65568 0.33903 0.31665 0.02238 - 3 3S 0.50626 0.25307 0.25318 -0.00011 - 4 4PX 0.58248 0.29124 0.29124 0.00000 - 5 4PY 0.58248 0.29124 0.29124 0.00000 - 6 4PZ 0.77742 0.40608 0.37134 0.03474 - 7 5PX 0.40609 0.20305 0.20305 0.00000 - 8 5PY 0.40609 0.20305 0.20305 0.00000 - 9 5PZ 0.03714 0.01808 0.01906 -0.00098 - 10 6XX -0.01183 -0.00608 -0.00574 -0.00034 - 11 6YY -0.01183 -0.00608 -0.00574 -0.00034 - 12 6ZZ 0.03599 0.01802 0.01797 0.00005 - 13 6XY 0.00000 0.00000 0.00000 0.00000 - 14 6XZ 0.01722 0.00861 0.00861 0.00000 - 15 6YZ 0.01722 0.00861 0.00861 0.00000 - 16 2 C 1S 1.99714 0.99887 0.99826 0.00061 - 17 2S 0.68292 0.42036 0.26256 0.15780 - 18 3S 0.58746 0.39533 0.19213 0.20320 - 19 4PX 0.58864 0.29432 0.29432 0.00000 - 20 4PY 0.58864 0.29432 0.29432 0.00000 - 21 4PZ 0.62975 0.51588 0.11387 0.40201 - 22 5PX 0.38009 0.19005 0.19005 0.00000 - 23 5PY 0.38009 0.19005 0.19005 0.00000 - 24 5PZ 0.18387 0.17617 0.00770 0.16848 - 25 6XX -0.01317 -0.00757 -0.00560 -0.00197 - 26 6YY -0.01317 -0.00757 -0.00560 -0.00197 - 27 6ZZ 0.04875 0.02984 0.01891 0.01094 - 28 6XY 0.00000 0.00000 0.00000 0.00000 - 29 6XZ 0.01893 0.00946 0.00946 0.00000 - 30 6YZ 0.01893 0.00946 0.00946 0.00000 - 31 3 H 1S 0.72241 0.36316 0.35925 0.00392 - 32 2S 0.16321 0.08234 0.08087 0.00146 - 33 3PX 0.00655 0.00328 0.00328 0.00000 - 34 3PY 0.00655 0.00328 0.00328 0.00000 - 35 3PZ 0.02433 0.01217 0.01216 0.00000 + 1 1 C 1S 1.99885 0.99949 0.99936 0.00013 + 2 2S 0.65808 0.34003 0.31805 0.02198 + 3 3S 0.48647 0.24276 0.24371 -0.00096 + 4 4PX 0.58241 0.29120 0.29120 0.00000 + 5 4PY 0.58241 0.29120 0.29120 0.00000 + 6 4PZ 0.77638 0.40541 0.37097 0.03444 + 7 5PX 0.40608 0.20304 0.20304 0.00000 + 8 5PY 0.40608 0.20304 0.20304 0.00000 + 9 5PZ 0.03905 0.01735 0.02170 -0.00436 + 10 6D 0 0.00956 0.00454 0.00502 -0.00048 + 11 6D+1 0.01721 0.00861 0.00861 0.00000 + 12 6D-1 0.01721 0.00861 0.00861 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 1.99877 0.99969 0.99907 0.00062 + 16 2S 0.68275 0.42037 0.26237 0.15800 + 17 3S 0.62296 0.42268 0.20028 0.22241 + 18 4PX 0.58838 0.29419 0.29419 0.00000 + 19 4PY 0.58838 0.29419 0.29419 0.00000 + 20 4PZ 0.62903 0.51559 0.11345 0.40214 + 21 5PX 0.38046 0.19023 0.19023 0.00000 + 22 5PY 0.38046 0.19023 0.19023 0.00000 + 23 5PZ 0.18440 0.17320 0.01120 0.16200 + 24 6D 0 0.00747 0.00315 0.00432 -0.00117 + 25 6D+1 0.01890 0.00945 0.00945 0.00000 + 26 6D-1 0.01890 0.00945 0.00945 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.72370 0.36382 0.35988 0.00394 + 30 2S 0.15798 0.07965 0.07833 0.00132 + 31 3PX 0.00656 0.00328 0.00328 0.00000 + 32 3PY 0.00656 0.00328 0.00328 0.00000 + 33 3PZ 0.02456 0.01228 0.01228 0.00000 Condensed to atoms (all electrons): 1 2 3 - 1 C 4.634833 0.919243 0.444004 - 2 C 0.919243 5.219501 -0.059878 - 3 H 0.444004 -0.059878 0.538928 + 1 C 4.619402 0.920793 0.439594 + 2 C 0.920793 5.235738 -0.055674 + 3 H 0.439594 -0.055674 0.535433 Mulliken atomic charges: 1 - 1 C 0.001920 - 2 C -0.078866 - 3 H 0.076946 + 1 C 0.020211 + 2 C -0.100857 + 3 H 0.080646 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 - 1 C 0.078866 - 2 C -0.078866 + 1 C 0.100857 + 2 C -0.100857 3 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 - 1 C 0.047428 0.007804 0.000296 - 2 C 0.007804 0.934598 -0.003317 - 3 H 0.000296 -0.003317 0.008408 + 1 C 0.053138 -0.002395 0.000001 + 2 C -0.002395 0.948842 -0.002454 + 3 H 0.000001 -0.002454 0.007715 Mulliken atomic spin densities: 1 - 1 C 0.055528 - 2 C 0.939085 - 3 H 0.005387 + 1 C 0.050744 + 2 C 0.943993 + 3 H 0.005263 Sum of Mulliken spin densities= 1.00000 - Electronic spatial extent (au): = 49.3885 + Electronic spatial extent (au): = 49.3959 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): - X= 0.0000 Y= 0.0000 Z= -0.7447 Tot= 0.7447 + X= 0.0000 Y= 0.0000 Z= -0.7440 Tot= 0.7440 Quadrupole moment (field-independent basis, Debye-Ang): - XX= -12.8334 YY= -12.8334 ZZ= -7.9380 + XX= -12.8442 YY= -12.8442 ZZ= -7.9263 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -1.6318 YY= -1.6318 ZZ= 3.2636 + XX= -1.6393 YY= -1.6393 ZZ= 3.2786 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.0000 YYY= 0.0000 ZZZ= -4.5135 XYY= 0.0000 - XXY= 0.0000 XXZ= -0.5099 XZZ= 0.0000 YZZ= 0.0000 - YYZ= -0.5099 XYZ= 0.0000 + XXX= 0.0000 YYY= 0.0000 ZZZ= -4.5172 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.5183 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.5183 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -14.6424 YYYY= -14.6424 ZZZZ= -35.5376 XXXY= 0.0000 + XXXX= -14.6723 YYYY= -14.6723 ZZZZ= -35.4700 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -4.8808 XXZZ= -9.7271 YYZZ= -9.7271 + ZZZY= 0.0000 XXYY= -4.8908 XXZZ= -9.7378 YYZZ= -9.7378 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 - N-N= 2.032531471843D+01 E-N=-2.179436435543D+02 KE= 7.596465821717D+01 - Symmetry A1 KE= 7.166421322913D+01 - Symmetry A2 KE= 1.251847281254D-51 - Symmetry B1 KE= 2.150222494019D+00 - Symmetry B2 KE= 2.150222494019D+00 + N-N= 2.032531471843D+01 E-N=-2.180318915624D+02 KE= 7.604724555254D+01 + Symmetry A1 KE= 7.174798817438D+01 + Symmetry A2 KE=-6.746757074746D-52 + Symmetry B1 KE= 2.149628689076D+00 + Symmetry B2 KE= 2.149628689076D+00 Orbital energies and kinetic energies (alpha): 1 2 - 1 (SG)--O -11.28905 16.01354 - 2 (SG)--O -11.26180 16.01327 - 3 (SG)--O -1.02950 1.83829 - 4 (SG)--O -0.73153 1.22284 - 5 (PI)--O -0.41971 1.07511 - 6 (PI)--O -0.41971 1.07511 - 7 (SG)--O -0.18326 1.48833 - 8 (PI)--V 0.19537 1.00189 - 9 (PI)--V 0.19537 1.00189 - 10 (SG)--V 0.20534 0.59276 - 11 (SG)--V 0.42376 1.07678 - 12 (SG)--V 0.51778 1.13419 - 13 (PI)--V 0.64551 1.66542 - 14 (PI)--V 0.64551 1.66542 - 15 (SG)--V 0.75277 1.63015 - 16 (PI)--V 0.80367 2.26439 - 17 (PI)--V 0.80367 2.26439 - 18 (SG)--V 0.90360 1.65967 - 19 (DLTA)--V 1.23588 1.77278 - 20 (DLTA)--V 1.23588 1.77278 - 21 (SG)--V 1.26247 2.33402 - 22 (PI)--V 1.29170 1.95698 - 23 (PI)--V 1.29170 1.95698 - 24 (SG)--V 1.32557 2.50812 - 25 (DLTA)--V 1.66864 2.17626 - 26 (DLTA)--V 1.66864 2.17626 - 27 (PI)--V 1.81433 2.48590 - 28 (PI)--V 1.81433 2.48590 - 29 (SG)--V 2.00053 3.04043 - 30 (PI)--V 2.46174 3.22061 - 31 (PI)--V 2.46174 3.22061 - 32 (SG)--V 2.57219 5.01846 - 33 (SG)--V 2.63829 5.52949 - 34 (SG)--V 3.03059 6.90499 - 35 (SG)--V 4.61072 7.92694 - Total kinetic energy from orbitals= 7.745298861090D+01 + 1 (SG)--O -11.28672 16.03351 + 2 (SG)--O -11.26095 16.02783 + 3 (SG)--O -1.02950 1.84309 + 4 (SG)--O -0.73158 1.22154 + 5 (PI)--O -0.41972 1.07481 + 6 (PI)--O -0.41972 1.07481 + 7 (SG)--O -0.18341 1.49608 + 8 (PI)--V 0.19527 1.00160 + 9 (PI)--V 0.19527 1.00160 + 10 (SG)--V 0.20567 0.58478 + 11 (SG)--V 0.42648 1.10394 + 12 (SG)--V 0.53898 1.31524 + 13 (PI)--V 0.64552 1.66569 + 14 (PI)--V 0.64552 1.66569 + 15 (PI)--V 0.80372 2.26456 + 16 (PI)--V 0.80372 2.26456 + 17 (SG)--V 0.80937 1.84707 + 18 (SG)--V 0.92914 1.84996 + 19 (DLTA)--V 1.23577 1.77278 + 20 (DLTA)--V 1.23577 1.77278 + 21 (SG)--V 1.26431 2.39955 + 22 (PI)--V 1.29156 1.95703 + 23 (PI)--V 1.29156 1.95703 + 24 (SG)--V 1.34132 2.67866 + 25 (DLTA)--V 1.66852 2.17625 + 26 (DLTA)--V 1.66852 2.17625 + 27 (PI)--V 1.81420 2.48591 + 28 (PI)--V 1.81420 2.48591 + 29 (SG)--V 2.10346 2.88516 + 30 (PI)--V 2.46164 3.22068 + 31 (PI)--V 2.46164 3.22068 + 32 (SG)--V 2.57614 4.97508 + 33 (SG)--V 3.41295 5.46274 + Total kinetic energy from orbitals= 7.754332359320D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 C(13) 0.16226 182.41462 65.09007 60.84697 - 2 C(13) 0.83446 938.08691 334.73272 312.91211 - 3 H(1) 0.00270 12.06532 4.30521 4.02456 + 1 C(13) 0.16252 182.69795 65.19117 60.94148 + 2 C(13) 0.85850 965.12340 344.38001 321.93051 + 3 H(1) 0.00271 12.10561 4.31958 4.03800 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- - 1 Atom -0.077447 -0.077447 0.154894 - 2 Atom -0.421656 -0.421656 0.843311 - 3 Atom -0.010356 -0.010356 0.020711 + 1 Atom -0.077119 -0.077119 0.154239 + 2 Atom -0.421758 -0.421758 0.843517 + 3 Atom -0.010345 -0.010345 0.020690 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- @@ -1229,36 +1167,34 @@ Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - Baa -0.0774 -10.393 -3.708 -3.467 1.0000 0.0000 0.0000 - 1 C(13) Bbb -0.0774 -10.393 -3.708 -3.467 0.0000 1.0000 0.0000 - Bcc 0.1549 20.785 7.417 6.933 0.0000 0.0000 1.0000 + Baa -0.0771 -10.349 -3.693 -3.452 1.0000 0.0000 0.0000 + 1 C(13) Bbb -0.0771 -10.349 -3.693 -3.452 0.0000 1.0000 0.0000 + Bcc 0.1542 20.697 7.385 6.904 0.0000 0.0000 1.0000 - Baa -0.4217 -56.582 -20.190 -18.874 1.0000 0.0000 0.0000 - 2 C(13) Bbb -0.4217 -56.582 -20.190 -18.874 0.0000 1.0000 0.0000 - Bcc 0.8433 113.164 40.380 37.748 0.0000 0.0000 1.0000 + Baa -0.4218 -56.596 -20.195 -18.878 0.0000 1.0000 0.0000 + 2 C(13) Bbb -0.4218 -56.596 -20.195 -18.878 1.0000 0.0000 0.0000 + Bcc 0.8435 113.192 40.390 37.757 0.0000 0.0000 1.0000 - Baa -0.0104 -5.525 -1.972 -1.843 0.0000 1.0000 0.0000 - 3 H(1) Bbb -0.0104 -5.525 -1.972 -1.843 1.0000 0.0000 0.0000 - Bcc 0.0207 11.051 3.943 3.686 0.0000 0.0000 1.0000 + Baa -0.0103 -5.519 -1.969 -1.841 0.0000 1.0000 0.0000 + 3 H(1) Bbb -0.0103 -5.519 -1.969 -1.841 1.0000 0.0000 0.0000 + Bcc 0.0207 11.039 3.939 3.682 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Thu Oct 29 17:46:33 2009, MaxMem= 104857600 cpu: 0.3 + Leave Link 601 at Mon Dec 21 17:15:08 2009, MaxMem= 104857600 cpu: 0.3 (Enter /usr/local/g03/l9999.exe) - 1\1\GINC-LPQSV11\SP\ROHF\CC-pVDZ\C2H1(2)\SCEMAMA\29-Oct-2009\0\\#P CC- - PVDZ ROHF GFPRINT POP=FULL 6D 10F OUT=WFN\\titre\\0,2\C,0,0.,0.,0.5980 - 1\C,0,0.,0.,-0.59801\H,0,0.,0.,1.65962\\Version=AM64L-G03RevC.02\State - =2-SG\HF=-76.1419687\RMSD=8.827e-05\Dipole=0.,0.,0.2930001\PG=C*V [C*( - H1C1C1)]\\@ + 1\1\GINC-LPQSV11\SP\ROHF\CC-pVDZ\C2H1(2)\SCEMAMA\21-Dec-2009\0\\#P CC- + PVDZ ROHF GFPRINT POP=FULL OUT=WFN\\titre\\0,2\C,0,0.,0.,0.59801\C,0,0 + .,0.,-0.59801\H,0,0.,0.,1.65962\\Version=AM64L-G03RevC.02\State=2-SG\H + F=-76.1417527\RMSD=8.841e-05\Dipole=0.,0.,0.2927209\PG=C*V [C*(H1C1C1) + ]\\@ Writing a WFN file to c2h.wfn. - IN THE WOODS WE RETURN TO REASON AND FAITH. - - -- EMERSON - Job cpu time: 0 days 0 hours 0 minutes 8.8 seconds. + THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. + Job cpu time: 0 days 0 hours 0 minutes 8.5 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 10 Scr= 1 - Normal termination of Gaussian 03 at Thu Oct 29 17:46:34 2009. + Normal termination of Gaussian 03 at Mon Dec 21 17:15:09 2009.