diff --git a/Gaussian/Gaussian09/1270.out b/Gaussian/Gaussian09/1270.out new file mode 100644 index 0000000..6e04566 --- /dev/null +++ b/Gaussian/Gaussian09/1270.out @@ -0,0 +1,1432 @@ + Entering Link 1 = C:\G09W\l1.exe PID= 16080. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. + All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision A.02, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. + + ****************************************** + Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 + 11-Feb-2022 + ****************************************** + -------------------------------------------- + # opt=maxcycles=100 freq=noraman b3lyp 6-31G + -------------------------------------------- + 1/6=100,14=-1,18=20,19=15,26=3,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7//1,2,3,16; + 1/6=100,14=-1,18=20,19=15/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; + 4/5=5,16=3/1; + 5/5=2,38=5/2; + 7//1,2,3,16; + 1/6=100,14=-1,18=20,19=15/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + ------------------- + Title Card Required + ------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 2.40173 1.47157 -1.66099 + O 3.05238 0.34461 -1.65881 + O 1.10043 1.47157 -1.66099 + + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3013 estimate D2E/DX2 ! + ! R2 R(1,3) 1.3013 estimate D2E/DX2 ! + ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 + Number of steps in this run= 100 maximum allowed number of steps= 100. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.401731 1.471570 -1.660994 + 2 8 0 3.052381 0.344613 -1.658809 + 3 8 0 1.100431 1.471570 -1.660994 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 O 1.301300 0.000000 + 3 O 1.301300 2.253918 0.000000 + Stoichiometry CO2 + Framework group C1[X(CO2)] + Deg. of freedom 3 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.473199 0.000795 + 2 8 0 -1.126958 -0.177448 -0.001391 + 3 8 0 1.126958 -0.177452 0.000795 + --------------------------------------------------------------------- + Rotational constants (GHZ): 136.7985315 12.4391055 11.4022937 + Standard basis: 6-31G (6D, 7F) + There are 27 symmetry adapted basis functions of A symmetry. + Integral buffers will be 262144 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 27 basis functions, 66 primitive gaussians, 27 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 54.0646512369 Hartrees. + NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + One-electron integrals computed using PRISM. + NBasis= 27 RedAO= T NBF= 27 + NBsUse= 27 1.00D-06 NBFU= 27 + Harris functional with IExCor= 402 diagonalized for initial guess. + ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) + The electronic state of the initial guess is 1-A. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=971256. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB3LYP) = -188.389670804 A.U. after 13 cycles + Convg = 0.2234D-08 -V/T = 2.0079 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.25385 -19.25381 -10.42053 -1.14656 -1.05409 + Alpha occ. eigenvalues -- -0.58216 -0.49916 -0.48424 -0.48387 -0.35587 + Alpha occ. eigenvalues -- -0.34002 + Alpha virt. eigenvalues -- -0.20106 -0.06716 0.22461 0.23659 0.47957 + Alpha virt. eigenvalues -- 0.48044 0.52955 0.56142 0.85281 0.89094 + Alpha virt. eigenvalues -- 0.89370 0.92636 0.94435 1.03435 1.52164 + Alpha virt. eigenvalues -- 1.60763 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 4.683744 0.356430 0.356430 + 2 O 0.356430 8.063014 -0.117746 + 3 O 0.356430 -0.117746 8.063014 + Mulliken atomic charges: + 1 + 1 C 0.603396 + 2 O -0.301698 + 3 O -0.301698 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.603396 + 2 O -0.301698 + 3 O -0.301698 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + Electronic spatial extent (au): = 115.9653 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 1.2652 Z= 0.0021 Tot= 1.2652 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -19.9956 YY= -14.3472 ZZ= -15.1576 + XY= 0.0000 XZ= -0.0047 YZ= 0.0014 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -3.4954 YY= 2.1529 ZZ= 1.3425 + XY= 0.0000 XZ= -0.0047 YZ= 0.0014 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= -1.4820 ZZZ= -0.0018 XYY= 0.0000 + XXY= -0.5852 XXZ= -0.0010 XZZ= 0.0000 YZZ= -0.3630 + YYZ= -0.0013 XYZ= -0.0002 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -100.8192 YYYY= -19.0956 ZZZZ= -11.4523 XXXY= 0.0001 + XXXZ= -0.0458 YYYX= 0.0001 YYYZ= -0.0063 ZZZX= -0.0409 + ZZZY= -0.0065 XXYY= -18.1874 XXZZ= -17.8625 YYZZ= -5.1066 + XXYZ= -0.0005 YYXZ= -0.0127 ZZXY= 0.0000 + N-N= 5.406465123686D+01 E-N=-5.510899127865D+02 KE= 1.869196632474D+02 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.108442651 -0.187827836 0.000363929 + 2 8 0.027446959 0.109372075 -0.000211817 + 3 8 0.080995692 0.078455761 -0.000152112 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.187827836 RMS 0.089734485 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.192930967 RMS 0.129541451 + Search for a local minimum. + Step number 1 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + The second derivative matrix: + R1 R2 A1 + R1 0.66833 + R2 0.00000 0.66833 + A1 0.00000 0.00000 0.25000 + Eigenvalues --- 0.25000 0.66833 0.66833 + RFO step: Lambda=-1.17871543D-01 EMin= 2.50000000D-01 + Linear search not attempted -- first point. + Maximum step size ( 0.300) exceeded in Quadratic search. + -- Step size scaled by 0.551 + Iteration 1 RMS(Cart)= 0.12874028 RMS(Int)= 0.05015467 + Iteration 2 RMS(Cart)= 0.05284833 RMS(Int)= 0.00180504 + Iteration 3 RMS(Cart)= 0.00181477 RMS(Int)= 0.00000021 + Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.45910 -0.08100 0.00000 -0.05678 -0.05678 2.40232 + R2 2.45910 -0.08100 0.00000 -0.05678 -0.05678 2.40232 + A1 2.09440 0.19293 0.00000 0.28905 0.28905 2.38345 + Item Value Threshold Converged? + Maximum Force 0.192931 0.000450 NO + RMS Force 0.129541 0.000300 NO + Maximum Displacement 0.196617 0.001800 NO + RMS Displacement 0.180904 0.001200 NO + Predicted change in Energy=-5.236661D-02 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.341660 1.367524 -1.660792 + 2 8 0 3.129222 0.369613 -1.658857 + 3 8 0 1.083661 1.550615 -1.661147 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 O 1.271253 0.000000 + 3 O 1.271253 2.362010 0.000000 + Stoichiometry CO2 + Framework group C2V[C2(C),SGV(O2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Omega: Change in point group or standard orientation. + + Old FWG=C01 [X(C1O2)] + New FWG=C02V [C2(C1),SGV(O2)] + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.342137 + 2 8 0 0.000000 -1.181005 -0.128301 + 3 8 0 0.000000 1.181005 -0.128301 + --------------------------------------------------------------------- + Rotational constants (GHZ): 261.6805785 11.3266606 10.8567345 + Standard basis: 6-31G (6D, 7F) + There are 12 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 9 symmetry adapted basis functions of B2 symmetry. + Integral buffers will be 262144 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 27 basis functions, 66 primitive gaussians, 27 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 54.2997250381 Hartrees. + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F + One-electron integrals computed using PRISM. + NBasis= 27 RedAO= T NBF= 12 2 4 9 + NBsUse= 27 1.00D-06 NBFU= 12 2 4 9 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (B2) (A1) (A1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) + (B2) + Virtual (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) + (B2) (B2) (B2) (B2) (B2) (B2) + Harris functional with IExCor= 402 diagonalized for initial guess. + ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=971282. + Integral accuracy reduced to 1.0D-05 until final iterations. + An orbital has undefined symmetry, so N**3 symmetry is turned off. + Density matrix breaks symmetry, PCut= 1.00D-04 + Density matrix has no symmetry -- integrals replicated. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB3LYP) = -188.443249596 A.U. after 12 cycles + Convg = 0.3599D-08 -V/T = 2.0081 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.076743238 -0.132922938 0.000257746 + 2 8 -0.014852361 0.097190290 -0.000188458 + 3 8 0.091595599 0.035732647 -0.000069288 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.132922938 RMS 0.069034017 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.116637815 RMS 0.096992986 + Search for a local minimum. + Step number 2 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 + DE= -5.36D-02 DEPred=-5.24D-02 R= 1.02D+00 + SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 + Trust test= 1.02D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 + The second derivative matrix: + R1 R2 A1 + R1 0.61212 + R2 -0.05621 0.61212 + A1 0.12476 0.12476 0.31296 + Use linear search instead of GDIIS. + Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. + Quartic linear search produced a step of 2.00000. + Iteration 1 RMS(Cart)= 0.12574979 RMS(Int)= 0.21326041 + Iteration 2 RMS(Cart)= 0.11352673 RMS(Int)= 0.09792742 + Iteration 3 RMS(Cart)= 0.09283260 RMS(Int)= 0.00671312 + Iteration 4 RMS(Cart)= 0.00671276 RMS(Int)= 0.00000067 + Iteration 5 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 1.79D-10 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.40232 -0.08549 -0.11356 0.00000 -0.11356 2.28876 + R2 2.40232 -0.08549 -0.11356 0.00000 -0.11356 2.28876 + A1 2.38345 0.11664 0.57811 0.00000 0.57811 2.96156 + Item Value Threshold Converged? + Maximum Force 0.116638 0.000450 NO + RMS Force 0.096993 0.000300 NO + Maximum Displacement 0.394472 0.001800 NO + RMS Displacement 0.324433 0.001200 NO + Predicted change in Energy=-4.376286D-02 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.221141 1.158779 -1.660388 + 2 8 0 3.211349 0.461360 -1.659035 + 3 8 0 1.122053 1.667613 -1.661374 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 O 1.211159 0.000000 + 3 O 1.211159 2.412511 0.000000 + Stoichiometry CO2 + Framework group C2V[C2(C),SGV(O2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.079185 + 2 8 0 0.000000 1.206255 -0.029694 + 3 8 0 0.000000 -1.206255 -0.029694 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4885.2241273 10.8574220 10.8333448 + Standard basis: 6-31G (6D, 7F) + There are 12 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 9 symmetry adapted basis functions of B2 symmetry. + Integral buffers will be 262144 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 27 basis functions, 66 primitive gaussians, 27 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 55.9823335234 Hartrees. + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F + One-electron integrals computed using PRISM. + NBasis= 27 RedAO= T NBF= 12 2 4 9 + NBsUse= 27 1.00D-06 NBFU= 12 2 4 9 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) + (B2) + Virtual (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) + (B2) (A1) (B1) (B2) (A1) (B2) + Harris functional with IExCor= 402 diagonalized for initial guess. + ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=971282. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB3LYP) = -188.496460882 A.U. after 12 cycles + Convg = 0.1633D-08 -V/T = 2.0070 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.013255199 -0.022958635 0.000044518 + 2 8 -0.025587914 0.030078918 -0.000058325 + 3 8 0.038843113 -0.007120283 0.000013807 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.038843113 RMS 0.020606831 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.038240255 RMS 0.033831178 + Search for a local minimum. + Step number 3 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 2 3 + The second derivative matrix: + R1 R2 A1 + R1 0.64547 + R2 -0.02286 0.64547 + A1 0.04056 0.04056 0.17867 + Use linear search instead of GDIIS. + Eigenvalues --- 0.17138 0.62990 0.66833 + RFO step: Lambda=-1.60264207D-03 EMin= 1.71375383D-01 + Quartic linear search produced a step of 0.38499. + Iteration 1 RMS(Cart)= 0.11505358 RMS(Int)= 0.01815344 + Iteration 2 RMS(Cart)= 0.01681646 RMS(Int)= 0.01257775 + Iteration 3 RMS(Cart)= 0.01136550 RMS(Int)= 0.01250156 + Iteration 4 RMS(Cart)= 0.01129650 RMS(Int)= 0.01250110 + Iteration 5 RMS(Cart)= 0.01129608 RMS(Int)= 0.01250109 + Iteration 6 RMS(Cart)= 0.01129607 RMS(Int)= 0.01250109 + Iteration 7 RMS(Cart)= 0.01129607 RMS(Int)= 0.01250109 + Iteration 8 RMS(Cart)= 0.01129607 RMS(Int)= 0.01250109 + Iteration 9 RMS(Cart)= 0.01129607 RMS(Int)= 0.01250109 + New curvilinear step failed, DQL= 1.08D-14 SP=-9.47D-01. + Iteration 1 RMS(Cart)= 0.11541861 RMS(Int)= 0.02143803 + Iteration 2 RMS(Cart)= 0.01976616 RMS(Int)= 0.01625850 + Iteration 3 RMS(Cart)= 0.01471297 RMS(Int)= 0.01616330 + Iteration 4 RMS(Cart)= 0.01462659 RMS(Int)= 0.01616256 + Iteration 5 RMS(Cart)= 0.01462592 RMS(Int)= 0.01616254 + Iteration 6 RMS(Cart)= 0.01462590 RMS(Int)= 0.01616254 + Iteration 7 RMS(Cart)= 0.01462590 RMS(Int)= 0.01616254 + Iteration 8 RMS(Cart)= 0.01462590 RMS(Int)= 0.01616254 + New curvilinear step failed, DQL= 6.85D-13 SP=-8.45D-01. + Iteration 1 RMS(Cart)= 0.11587377 RMS(Int)= 0.02479276 + Iteration 2 RMS(Cart)= 0.02279977 RMS(Int)= 0.01994029 + Iteration 3 RMS(Cart)= 0.01807119 RMS(Int)= 0.01982553 + Iteration 4 RMS(Cart)= 0.01796690 RMS(Int)= 0.01982450 + Iteration 5 RMS(Cart)= 0.01796595 RMS(Int)= 0.01982446 + Iteration 6 RMS(Cart)= 0.01796592 RMS(Int)= 0.01982446 + Iteration 7 RMS(Cart)= 0.01796592 RMS(Int)= 0.01982446 + Iteration 8 RMS(Cart)= 0.01796592 RMS(Int)= 0.01982446 + New curvilinear step failed, DQL= 1.75D-14 SP=-7.57D-01. + Iteration 1 RMS(Cart)= 0.11623773 RMS(Int)= 0.02797225 + Iteration 2 RMS(Cart)= 0.02569245 RMS(Int)= 0.02362142 + Iteration 3 RMS(Cart)= 0.02143869 RMS(Int)= 0.02348829 + Iteration 4 RMS(Cart)= 0.02131752 RMS(Int)= 0.02348701 + Iteration 5 RMS(Cart)= 0.02131635 RMS(Int)= 0.02348696 + Iteration 6 RMS(Cart)= 0.02131630 RMS(Int)= 0.02348696 + Iteration 7 RMS(Cart)= 0.02131630 RMS(Int)= 0.02348696 + Iteration 8 RMS(Cart)= 0.02131630 RMS(Int)= 0.02348696 + Iteration 9 RMS(Cart)= 0.02131630 RMS(Int)= 0.02348696 + Iteration 10 RMS(Cart)= 0.02131630 RMS(Int)= 0.02348696 + Iteration 11 RMS(Cart)= 0.02131630 RMS(Int)= 0.02348696 + New curvilinear step failed, DQL= 3.29D-14 SP=-9.99D-01. + Iteration 1 RMS(Cart)= 0.11531740 RMS(Int)= 0.02953500 + Iteration 2 RMS(Cart)= 0.02713604 RMS(Int)= 0.02729003 + Iteration 3 RMS(Cart)= 0.02480449 RMS(Int)= 0.02715072 + Iteration 4 RMS(Cart)= 0.02467773 RMS(Int)= 0.02715021 + Iteration 5 RMS(Cart)= 0.02467726 RMS(Int)= 0.02715013 + Iteration 6 RMS(Cart)= 0.02467719 RMS(Int)= 0.02715013 + Iteration 7 RMS(Cart)= 0.02467719 RMS(Int)= 0.02715013 + Iteration 8 RMS(Cart)= 0.02467719 RMS(Int)= 0.02715013 + Iteration 9 RMS(Cart)= 0.02467719 RMS(Int)= 0.02715013 + New curvilinear step failed, DQL= 6.62D-13 SP=-3.55D-02. + Iteration 1 RMS(Cart)= 0.11444808 RMS(Int)= 0.03110855 + Iteration 2 RMS(Cart)= 0.01591755 RMS(Int)= 0.01827189 + New curvilinear step failed, DQL= 2.39D-02 SP=-8.50D-01. + Iteration 1 RMS(Cart)= 0.11363092 RMS(Int)= 0.03269144 + New curvilinear step failed, DQL= 1.64D-02 SP=-6.47D-02. + Iteration 1 RMS(Cart)= 0.11286707 RMS(Int)= 0.03428242 + New curvilinear step failed, DQL= 1.78D-02 SP=-2.62D-01. + Iteration 1 RMS(Cart)= 0.11215761 RMS(Int)= 0.03588049 + New curvilinear step failed, DQL= 1.97D-02 SP=-4.20D-01. + Iteration 1 RMS(Cart)= 0.11150358 RMS(Int)= 0.03748479 + New curvilinear step failed, DQL= 2.20D-02 SP=-5.41D-01. + Iteration 1 RMS(Cart)= 0.11505358 RMS(Int)= 0.01815344 + Iteration 2 RMS(Cart)= 0.01654382 RMS(Int)= 0.03288390 + Iteration 3 RMS(Cart)= 0.03070330 RMS(Int)= 0.06685780 + Iteration 4 RMS(Cart)= 0.06231840 RMS(Int)= 0.13582324 + Iteration 5 RMS(Cart)= 0.12618496 RMS(Int)= 0.27523158 + Iteration 6 RMS(Cart)= 0.25417766 RMS(Int)= 0.55375600 + Iteration 7 RMS(Cart)= 0.50695628 RMS(Int)= 1.10159127 + Iteration 8 RMS(Cart)= 1.00409993 RMS(Int)= 2.18582682 + Iteration 9 RMS(Cart)= 2.02123859 RMS(Int)= 4.25851904 + Iteration 10 RMS(Cart)= 4.04658062 RMS(Int)= 7.97998003 + Iteration 11 RMS(Cart)= 7.81613007 RMS(Int)= 14.65285219 + Iteration 12 RMS(Cart)= 14.52023442 RMS(Int)= 27.91957532 + Iteration 13 RMS(Cart)= 27.78562128 RMS(Int)= 54.76603034 + Iteration 14 RMS(Cart)= 54.58123870 RMS(Int)=108.84010321 + Iteration 15 RMS(Cart)=108.52185349 RMS(Int)=217.27927968 + Iteration 16 RMS(Cart)=216.67525367 RMS(Int)=434.33958383 + Iteration 17 RMS(Cart)=433.15358313 RMS(Int)=868.56325359 + Iteration 18 RMS(Cart)=866.20777775 RMS(Int)=************ + Iteration 19 RMS(Cart)=************ RMS(Int)=************ + Iteration 20 RMS(Cart)=************ RMS(Int)=************ + Iteration 21 RMS(Cart)=************ RMS(Int)=************ + Iteration 22 RMS(Cart)=************ RMS(Int)=************ + Iteration 23 RMS(Cart)=************ RMS(Int)=************ + Iteration 24 RMS(Cart)=************ RMS(Int)=************ + Iteration 25 RMS(Cart)=************ RMS(Int)=************ + Iteration 26 RMS(Cart)=************ RMS(Int)=************ + Iteration 27 RMS(Cart)=************ RMS(Int)=************ + Iteration 28 RMS(Cart)=************ RMS(Int)=************ + Iteration 29 RMS(Cart)=************ RMS(Int)=************ + Iteration 30 RMS(Cart)=************ RMS(Int)=************ + Iteration 31 RMS(Cart)=************ RMS(Int)=************ + Iteration 32 RMS(Cart)=************ RMS(Int)=************ + Iteration 33 RMS(Cart)=************ RMS(Int)=************ + Iteration 34 RMS(Cart)=************ RMS(Int)=************ + Iteration 35 RMS(Cart)=************ RMS(Int)=************ + Iteration 36 RMS(Cart)=************ RMS(Int)=************ + Iteration 37 RMS(Cart)=************ RMS(Int)=************ + Iteration 38 RMS(Cart)=************ RMS(Int)=************ + Iteration 39 RMS(Cart)=************ RMS(Int)=************ + Iteration 40 RMS(Cart)=************ RMS(Int)=************ + Iteration 41 RMS(Cart)=************ RMS(Int)=************ + Iteration 42 RMS(Cart)=************ RMS(Int)=************ + Iteration 43 RMS(Cart)=************ RMS(Int)=************ + Iteration 44 RMS(Cart)=************ RMS(Int)=************ + Iteration 45 RMS(Cart)=************ RMS(Int)=************ + Iteration 46 RMS(Cart)=************ RMS(Int)=************ + Iteration 47 RMS(Cart)=************ RMS(Int)=************ + Iteration 48 RMS(Cart)=************ RMS(Int)=************ + Iteration 49 RMS(Cart)=************ RMS(Int)=************ + Iteration 50 RMS(Cart)=************ RMS(Int)=************ + Iteration 51 RMS(Cart)=************ RMS(Int)=************ + Iteration 52 RMS(Cart)=************ RMS(Int)=************ + Iteration 53 RMS(Cart)=************ RMS(Int)=************ + Iteration 54 RMS(Cart)=************ RMS(Int)=************ + Iteration 55 RMS(Cart)=************ RMS(Int)=************ + Iteration 56 RMS(Cart)=************ RMS(Int)=************ + Iteration 57 RMS(Cart)=************ RMS(Int)=************ + Iteration 58 RMS(Cart)=************ RMS(Int)=************ + Iteration 59 RMS(Cart)=************ RMS(Int)=************ + Iteration 60 RMS(Cart)=************ RMS(Int)=************ + Iteration 61 RMS(Cart)=************ RMS(Int)=************ + Iteration 62 RMS(Cart)=************ RMS(Int)=************ + Iteration 63 RMS(Cart)=************ RMS(Int)=************ + Iteration 64 RMS(Cart)=************ RMS(Int)=************ + Iteration 65 RMS(Cart)=************ RMS(Int)=************ + Iteration 66 RMS(Cart)=************ RMS(Int)=************ + Iteration 67 RMS(Cart)=************ RMS(Int)=************ + Iteration 68 RMS(Cart)=************ RMS(Int)=************ + Iteration 69 RMS(Cart)=************ RMS(Int)=************ + Iteration 70 RMS(Cart)=************ RMS(Int)=************ + Iteration 71 RMS(Cart)=************ RMS(Int)=************ + Iteration 72 RMS(Cart)=************ RMS(Int)=************ + Iteration 73 RMS(Cart)=************ RMS(Int)=************ + Iteration 74 RMS(Cart)=************ RMS(Int)=************ + Iteration 75 RMS(Cart)=************ RMS(Int)=************ + Iteration 76 RMS(Cart)=************ RMS(Int)=************ + Iteration 77 RMS(Cart)=************ RMS(Int)=************ + Iteration 78 RMS(Cart)=************ RMS(Int)=************ + Iteration 79 RMS(Cart)=************ RMS(Int)=************ + Iteration 80 RMS(Cart)=************ RMS(Int)=************ + Iteration 81 RMS(Cart)=************ RMS(Int)=************ + Iteration 82 RMS(Cart)=************ RMS(Int)=************ + Iteration 83 RMS(Cart)=************ RMS(Int)=************ + Iteration 84 RMS(Cart)=************ RMS(Int)=************ + Iteration 85 RMS(Cart)=************ RMS(Int)=************ + Iteration 86 RMS(Cart)=************ RMS(Int)=************ + Iteration 87 RMS(Cart)=************ RMS(Int)=************ + Iteration 88 RMS(Cart)=************ RMS(Int)=************ + Iteration 89 RMS(Cart)=************ RMS(Int)=************ + Iteration 90 RMS(Cart)=************ RMS(Int)=************ + Iteration 91 RMS(Cart)=************ RMS(Int)=************ + Iteration 92 RMS(Cart)=************ RMS(Int)=************ + Iteration 93 RMS(Cart)=************ RMS(Int)=************ + Iteration 94 RMS(Cart)=************ RMS(Int)=************ + Iteration 95 RMS(Cart)=************ RMS(Int)=************ + Iteration 96 RMS(Cart)=************ RMS(Int)=************ + Iteration 97 RMS(Cart)=************ RMS(Int)=************ + Iteration 98 RMS(Cart)=************ RMS(Int)=************ + Iteration 99 RMS(Cart)=************ RMS(Int)=************ + Iteration100 RMS(Cart)=************ RMS(Int)=************ + Old curvilinear step not converged, using linear step + ClnCor: largest displacement from symmetrization is 1.55D-11 for atom 3. + TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.28876 -0.03824 -0.04372 -0.03175 -0.06471 2.22405 + R2 2.28876 -0.03824 -0.04372 -0.03175 -0.06471 2.22405 + A1 2.96156 0.02256 0.22256 -0.03170 0.16334 3.12490 + Item Value Threshold Converged? + Maximum Force 0.038240 0.000450 NO + RMS Force 0.033831 0.000300 NO + Maximum Displacement 0.129510 0.001800 NO + RMS Displacement 0.115054 0.001200 NO + Predicted change in Energy=-4.501206D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.181573 1.090245 -1.660255 + 2 8 0 3.205687 0.510318 -1.659130 + 3 8 0 1.167283 1.687189 -1.661412 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 O 1.176914 0.000000 + 3 O 1.176914 2.353746 0.000000 + Stoichiometry CO2 + Framework group C2V[C2(C),SGV(O2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.007145 + 2 8 0 0.000000 1.176873 -0.002680 + 3 8 0 0.000000 -1.176873 -0.002680 + --------------------------------------------------------------------- + Rotational constants (GHZ): 599944.6069955 11.4063340 11.4061172 + Standard basis: 6-31G (6D, 7F) + There are 12 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 9 symmetry adapted basis functions of B2 symmetry. + Integral buffers will be 262144 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 27 basis functions, 66 primitive gaussians, 27 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 57.5532901735 Hartrees. + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F + One-electron integrals computed using PRISM. + NBasis= 27 RedAO= T NBF= 12 2 4 9 + NBsUse= 27 1.00D-06 NBFU= 12 2 4 9 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) + (B2) + Virtual (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B2) + (A1) (B2) (A1) (B1) (A1) (B2) + Harris functional with IExCor= 402 diagonalized for initial guess. + ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=971282. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB3LYP) = -188.499809237 A.U. after 11 cycles + Convg = 0.1851D-08 -V/T = 2.0056 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000856426 0.001483371 -0.000002876 + 2 8 0.018214983 -0.011505319 0.000022310 + 3 8 -0.019071409 0.010021948 -0.000019433 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.019071409 RMS 0.010172134 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.021519408 RMS 0.017620820 + Search for a local minimum. + Step number 4 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 3 4 + DE= -3.35D-03 DEPred=-4.50D-03 R= 7.44D-01 + SS= 1.41D+00 RLast= 1.87D-01 DXNew= 8.4853D-01 5.6170D-01 + Trust test= 7.44D-01 RLast= 1.87D-01 DXMaxT set to 5.62D-01 + The second derivative matrix: + R1 R2 A1 + R1 0.83175 + R2 0.16341 0.83175 + A1 0.02842 0.02842 0.14653 + Use linear search instead of GDIIS. + Eigenvalues --- 0.14463 0.66833 0.99706 + RFO step: Lambda=-4.94626957D-04 EMin= 1.44634519D-01 + Quartic linear search produced a step of -0.19758. + Iteration 1 RMS(Cart)= 0.01869771 RMS(Int)= 0.00009224 + Iteration 2 RMS(Cart)= 0.00008606 RMS(Int)= 0.00000001 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 7.96D-12 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.22405 0.02152 0.01279 0.00799 0.02078 2.24482 + R2 2.22405 0.02152 0.01279 0.00799 0.02078 2.24482 + A1 3.12490 0.00230 -0.03227 0.04700 0.01472 3.13962 + Item Value Threshold Converged? + Maximum Force 0.021519 0.000450 NO + RMS Force 0.017621 0.000300 NO + Maximum Displacement 0.020786 0.001800 NO + RMS Displacement 0.018692 0.001200 NO + Predicted change in Energy=-4.652835D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.184457 1.095241 -1.660264 + 2 8 0 3.213803 0.502302 -1.659115 + 3 8 0 1.156284 1.690209 -1.661418 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 O 1.187910 0.000000 + 3 O 1.187910 2.375818 0.000000 + Stoichiometry CO2 + Framework group C2V[C2(C),SGV(O2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000852 + 2 8 0 0.000000 1.187909 -0.000320 + 3 8 0 0.000000 -1.187909 -0.000320 + --------------------------------------------------------------------- + Rotational constants (GHZ):*************** 11.1953814 11.1953785 + Standard basis: 6-31G (6D, 7F) + There are 12 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 9 symmetry adapted basis functions of B2 symmetry. + Integral buffers will be 262144 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 27 basis functions, 66 primitive gaussians, 27 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 57.0200708834 Hartrees. + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F + One-electron integrals computed using PRISM. + NBasis= 27 RedAO= T NBF= 12 2 4 9 + NBsUse= 27 1.00D-06 NBFU= 12 2 4 9 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) + (B2) + Virtual (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) + (B2) (B2) (A1) (B1) (A1) (B2) + Harris functional with IExCor= 402 diagonalized for initial guess. + ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=971282. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB3LYP) = -188.500269413 A.U. after 10 cycles + Convg = 0.1693D-08 -V/T = 2.0061 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000115939 0.000200812 -0.000000389 + 2 8 -0.000051570 -0.000104101 0.000000202 + 3 8 -0.000064369 -0.000096711 0.000000188 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000200812 RMS 0.000094728 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.000260279 RMS 0.000150390 + Search for a local minimum. + Step number 5 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 3 4 5 + DE= -4.60D-04 DEPred=-4.65D-04 R= 9.89D-01 + SS= 1.41D+00 RLast= 3.29D-02 DXNew= 9.4466D-01 9.8603D-02 + Trust test= 9.89D-01 RLast= 3.29D-02 DXMaxT set to 5.62D-01 + The second derivative matrix: + R1 R2 A1 + R1 0.85110 + R2 0.18277 0.85110 + A1 0.00201 0.00201 0.13315 + Use linear search instead of GDIIS. + Eigenvalues --- 0.13314 0.66833 1.03388 + RFO step: Lambda=-4.97793962D-07 EMin= 1.33142220D-01 + Quartic linear search produced a step of 0.00466. + Iteration 1 RMS(Cart)= 0.00104326 RMS(Int)= 0.00000089 + Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 1.18D-13 for atom 1. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.24482 0.00001 0.00010 -0.00009 0.00001 2.24483 + R2 2.24482 0.00001 0.00010 -0.00009 0.00001 2.24483 + A1 3.13962 0.00026 0.00007 0.00190 0.00197 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000260 0.000450 YES + RMS Force 0.000150 0.000300 YES + Maximum Displacement 0.001278 0.001800 YES + RMS Displacement 0.001043 0.001200 YES + Predicted change in Energy=-2.543742D-07 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.1879 -DE/DX = 0.0 ! + ! R2 R(1,3) 1.1879 -DE/DX = 0.0 ! + ! A1 A(2,1,3) 179.8869 -DE/DX = 0.0003 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.184457 1.095241 -1.660264 + 2 8 0 3.213803 0.502302 -1.659115 + 3 8 0 1.156284 1.690209 -1.661418 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 O 1.187910 0.000000 + 3 O 1.187910 2.375818 0.000000 + Stoichiometry CO2 + Framework group C2V[C2(C),SGV(O2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000852 + 2 8 0 0.000000 1.187909 -0.000320 + 3 8 0 0.000000 -1.187909 -0.000320 + --------------------------------------------------------------------- + Rotational constants (GHZ):*************** 11.1953814 11.1953785 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) + (B2) + Virtual (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) + (B2) (B2) (A1) (B1) (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -19.25218 -19.25207 -10.40492 -1.18393 -1.14827 + Alpha occ. eigenvalues -- -0.56333 -0.52569 -0.52569 -0.51565 -0.37293 + Alpha occ. eigenvalues -- -0.37293 + Alpha virt. eigenvalues -- -0.00352 -0.00351 0.05630 0.37143 0.46625 + Alpha virt. eigenvalues -- 0.46625 0.60864 0.72385 0.86707 0.87366 + Alpha virt. eigenvalues -- 0.87366 1.00060 1.04032 1.04032 1.64009 + Alpha virt. eigenvalues -- 1.96542 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 4.480212 0.465358 0.465358 + 2 O 0.465358 7.847541 -0.018362 + 3 O 0.465358 -0.018362 7.847541 + Mulliken atomic charges: + 1 + 1 C 0.589073 + 2 O -0.294536 + 3 O -0.294536 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.589073 + 2 O -0.294536 + 3 O -0.294536 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + Electronic spatial extent (au): = 117.6150 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0026 Tot= 0.0026 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.6619 YY= -20.4253 ZZ= -14.6619 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.9211 YY= -3.8422 ZZ= 1.9211 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0020 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.0007 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.0020 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10.7252 YYYY= -107.8982 ZZZZ= -10.7252 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -18.8547 XXZZ= -3.5751 YYZZ= -18.8547 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.702007088341D+01 E-N=-5.570887774497D+02 KE= 1.873580019752D+02 + Symmetry A1 KE= 1.047322900022D+02 + Symmetry A2 KE= 4.930845661745D+00 + Symmetry B1 KE= 3.601580437609D+00 + Symmetry B2 KE= 7.409328587362D+01 + 1|1|UNPC-DESKTOP-8TQV1GH|FOpt|RB3LYP|6-31G|C1O2|JUANV|11-Feb-2022|0||# + opt=maxcycles=100 freq=noraman b3lyp 6-31G||Title Card Required||0,1| + C,2.1844571332,1.0952407502,-1.6602644547|O,3.2138025092,0.5023022636, + -1.6591147097|O,1.1562836877,1.690209076,-1.6614181357||Version=IA32W- + G09RevA.02|State=1-A1|HF=-188.5002694|RMSD=1.693e-009|RMSF=9.473e-005| + Dipole=-0.000521,-0.0009024,0.0000017|Quadrupole=-1.7853847,0.3570817, + 1.4283029,1.8554234,-0.0035978,0.0020772|PG=C02V [C2(C1),SGV(O2)]||@ + + + THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN + INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT + ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED + ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, + MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. + -- CLEMENS WINKLER, BER. 33, 1697(1900) + Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. + File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Feb 11 12:56:38 2022. + Link1: Proceeding to internal job step number 2. + ----------------------------------------------------------------- + #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G Freq + ----------------------------------------------------------------- + 1/6=100,10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/5=1,6=6,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; + 4/5=101/1; + 5/5=2,98=1/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1/2; + 6/7=2,8=2,9=2,10=2,18=1,28=1/1; + 7/8=1,10=1,25=1/1,2,3,16; + 1/6=100,10=4,30=1/3; + 99//99; + ------------------- + Title Card Required + ------------------- + Redundant internal coordinates taken from checkpoint file: + C:/G09W/Scratch\gxx.chk + Charge = 0 Multiplicity = 1 + C,0,2.1844571332,1.0952407502,-1.6602644547 + O,0,3.2138025092,0.5023022636,-1.6591147097 + O,0,1.1562836877,1.690209076,-1.6614181357 + Recover connectivity data from disk. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.1879 calculate D2E/DX2 analytically ! + ! R2 R(1,3) 1.1879 calculate D2E/DX2 analytically ! + ! A1 A(2,1,3) 179.8869 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.184457 1.095241 -1.660264 + 2 8 0 3.213803 0.502302 -1.659115 + 3 8 0 1.156284 1.690209 -1.661418 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 O 1.187910 0.000000 + 3 O 1.187910 2.375818 0.000000 + Stoichiometry CO2 + Framework group C2V[C2(C),SGV(O2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000852 + 2 8 0 0.000000 1.187909 -0.000320 + 3 8 0 0.000000 -1.187909 -0.000320 + --------------------------------------------------------------------- + Rotational constants (GHZ):*************** 11.1953814 11.1953785 + Standard basis: 6-31G (6D, 7F) + There are 12 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 9 symmetry adapted basis functions of B2 symmetry. + Integral buffers will be 262144 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 27 basis functions, 66 primitive gaussians, 27 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 57.0200708834 Hartrees. + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F + One-electron integrals computed using PRISM. + NBasis= 27 RedAO= T NBF= 12 2 4 9 + NBsUse= 27 1.00D-06 NBFU= 12 2 4 9 + Initial guess read from the checkpoint file: C:/G09W/Scratch\gxx.chk + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) + (B2) + Virtual (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) + (B2) (B2) (A1) (B1) (A1) (B2) + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=971282. + SCF Done: E(RB3LYP) = -188.500269413 A.U. after 1 cycles + Convg = 0.2188D-09 -V/T = 2.0061 + Range of M.O.s used for correlation: 1 27 + NBasis= 27 NAE= 11 NBE= 11 NFC= 0 NFV= 0 + NROrb= 27 NOA= 11 NOB= 11 NVA= 16 NVB= 16 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=1. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFDir/FoFCou used for L=0 through L=1. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + IDoAtm=111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=872377. + There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. + 9 vectors produced by pass 0 Test12= 1.96D-15 1.11D-08 XBig12= 3.53D+01 4.00D+00. + AX will form 9 AO Fock derivatives at one time. + 9 vectors produced by pass 1 Test12= 1.96D-15 1.11D-08 XBig12= 1.43D+01 1.65D+00. + 9 vectors produced by pass 2 Test12= 1.96D-15 1.11D-08 XBig12= 4.03D-02 8.92D-02. + 9 vectors produced by pass 3 Test12= 1.96D-15 1.11D-08 XBig12= 2.70D-05 2.12D-03. + 9 vectors produced by pass 4 Test12= 1.96D-15 1.11D-08 XBig12= 1.02D-08 5.72D-05. + 5 vectors produced by pass 5 Test12= 1.96D-15 1.11D-08 XBig12= 4.35D-12 1.01D-06. + 1 vectors produced by pass 6 Test12= 1.96D-15 1.11D-08 XBig12= 1.82D-15 1.74D-08. + Inverted reduced A of dimension 51 with in-core refinement. + Isotropic polarizability for W= 0.000000 12.06 Bohr**3. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) + (B2) + Virtual (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) + (B2) (B2) (A1) (B1) (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -19.25218 -19.25207 -10.40492 -1.18393 -1.14827 + Alpha occ. eigenvalues -- -0.56333 -0.52569 -0.52569 -0.51565 -0.37293 + Alpha occ. eigenvalues -- -0.37293 + Alpha virt. eigenvalues -- -0.00352 -0.00351 0.05630 0.37143 0.46625 + Alpha virt. eigenvalues -- 0.46625 0.60864 0.72385 0.86707 0.87366 + Alpha virt. eigenvalues -- 0.87366 1.00060 1.04032 1.04032 1.64009 + Alpha virt. eigenvalues -- 1.96542 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 4.480212 0.465358 0.465358 + 2 O 0.465358 7.847541 -0.018362 + 3 O 0.465358 -0.018362 7.847541 + Mulliken atomic charges: + 1 + 1 C 0.589073 + 2 O -0.294536 + 3 O -0.294536 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.589073 + 2 O -0.294536 + 3 O -0.294536 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + APT atomic charges: + 1 + 1 C 0.990157 + 2 O -0.495079 + 3 O -0.495079 + Sum of APT charges= 0.00000 + APT Atomic charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.990157 + 2 O -0.495079 + 3 O -0.495079 + Sum of APT charges= 0.00000 + Electronic spatial extent (au): = 117.6150 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0026 Tot= 0.0026 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.6619 YY= -20.4253 ZZ= -14.6619 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.9211 YY= -3.8422 ZZ= 1.9211 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0020 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.0007 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.0020 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10.7252 YYYY= -107.8982 ZZZZ= -10.7252 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -18.8547 XXZZ= -3.5751 YYZZ= -18.8547 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.702007088341D+01 E-N=-5.570887774807D+02 KE= 1.873580019946D+02 + Symmetry A1 KE= 1.047322900086D+02 + Symmetry A2 KE= 4.930845663812D+00 + Symmetry B1 KE= 3.601580441447D+00 + Symmetry B2 KE= 7.409328588077D+01 + Exact polarizability: 6.248 0.000 23.670 0.000 0.000 6.248 + Approx polarizability: 6.834 0.000 57.040 0.000 0.000 6.834 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Full mass-weighted force constant matrix: + Low frequencies --- -0.0011 0.0001 0.0014 2.5170 2.5326 563.0613 + Low frequencies --- 563.0632 1282.3600 2282.9612 + Diagonal vibrational polarizability: + 0.0000000 2.3759955 2.0988287 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A1 A1 B2 + Frequencies -- 563.0632 1282.3600 2282.9612 + Red. masses -- 12.8774 15.9949 12.8774 + Frc consts -- 2.4054 15.4971 39.5434 + IR Inten -- 24.7262 0.0000 460.1608 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.88 0.00 + 2 8 0.00 0.00 -0.33 0.00 0.71 0.00 0.00 -0.33 0.00 + 3 8 0.00 0.00 -0.33 0.00 -0.71 0.00 0.00 -0.33 0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 8 and mass 15.99491 + Atom 3 has atomic number 8 and mass 15.99491 + Molecular mass: 43.98983 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 0.00004 161.20408 161.20413 + X 0.00000 0.00000 1.00000 + Y 1.00000 0.00000 0.00000 + Z 0.00000 1.00000 0.00000 + This molecule is an asymmetric top. + Rotational symmetry number 2. + Rotational temperatures (Kelvin) ************ 0.53729 0.53729 + Rotational constants (GHZ): ************ 11.19538 11.19538 + Zero-point vibrational energy 24693.2 (Joules/Mol) + 5.90182 (Kcal/Mol) + Warning -- explicit consideration of 1 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 810.12 1845.03 3284.67 + (Kelvin) + + Zero-point correction= 0.009405 (Hartree/Particle) + Thermal correction to Energy= 0.012431 + Thermal correction to Enthalpy= 0.013376 + Thermal correction to Gibbs Free Energy= -0.007696 + Sum of electronic and zero-point Energies= -188.490864 + Sum of electronic and thermal Energies= -188.487838 + Sum of electronic and thermal Enthalpies= -188.486894 + Sum of electronic and thermal Free Energies= -188.507965 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 7.801 7.234 44.349 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 37.270 + Rotational 0.889 2.981 6.531 + Vibrational 6.023 1.272 0.548 + Vibration 1 0.919 1.111 0.518 + Q Log10(Q) Ln(Q) + Total Bot 0.346672D+04 3.539919 8.150964 + Total V=0 0.734479D+08 7.865979 18.112086 + Vib (Bot) 0.506432D-04 -4.295478 -9.890705 + Vib (Bot) 1 0.275206D+00 -0.560342 -1.290235 + Vib (V=0) 0.107296D+01 0.030582 0.070417 + Vib (V=0) 1 0.107073D+01 0.029682 0.068345 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.114679D+08 7.059484 16.255062 + Rotational 0.596917D+01 0.775914 1.786607 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000115939 0.000200812 -0.000000389 + 2 8 -0.000051572 -0.000104100 0.000000202 + 3 8 -0.000064367 -0.000096713 0.000000188 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000200812 RMS 0.000094728 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000260280 RMS 0.000150390 + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + The second derivative matrix: + R1 R2 A1 + R1 0.92799 + R2 0.06740 0.92799 + A1 0.00028 0.00028 0.13191 + Eigenvalues --- 0.13191 0.86060 0.99539 + Angle between quadratic step and forces= 1.99 degrees. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00104402 RMS(Int)= 0.00000089 + Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 + ClnCor: largest displacement from symmetrization is 3.77D-15 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.24482 0.00001 0.00000 0.00001 0.00001 2.24483 + R2 2.24482 0.00001 0.00000 0.00001 0.00001 2.24483 + A1 3.13962 0.00026 0.00000 0.00197 0.00197 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000260 0.000450 YES + RMS Force 0.000150 0.000300 YES + Maximum Displacement 0.001279 0.001800 YES + RMS Displacement 0.001044 0.001200 YES + Predicted change in Energy=-2.568299D-07 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.1879 -DE/DX = 0.0 ! + ! R2 R(1,3) 1.1879 -DE/DX = 0.0 ! + ! A1 A(2,1,3) 179.8869 -DE/DX = 0.0003 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + 1|1|UNPC-DESKTOP-8TQV1GH|Freq|RB3LYP|6-31G|C1O2|JUANV|11-Feb-2022|0||# + N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G Freq||Titl + e Card Required||0,1|C,2.1844571332,1.0952407502,-1.6602644547|O,3.213 + 8025092,0.5023022636,-1.6591147097|O,1.1562836877,1.690209076,-1.66141 + 81357||Version=IA32W-G09RevA.02|State=1-A1|HF=-188.5002694|RMSD=2.188e + -010|RMSF=9.473e-005|ZeroPoint=0.0094052|Thermal=0.0124314|Dipole=-0.0 + 00521,-0.0009024,0.0000017|DipoleDeriv=1.6397771,-0.6751036,0.0013091, + -0.6751036,0.8602317,-0.0007558,0.0013091,-0.0007558,0.4704632,-0.8200 + 391,0.3380601,-0.0006555,0.3368696,-0.4299653,0.0003776,-0.0006532,0.0 + 003776,-0.2352316,-0.819738,0.3370435,-0.0006535,0.338234,-0.4302664,0 + .0003782,-0.0006559,0.0003782,-0.2352316|Polar=19.3140858,-7.5437982,1 + 0.6032251,0.0146279,-0.0084455,6.2478108|PG=C02V [C2(C1),SGV(O2)]|NIma + g=0||1.31706919,-0.69995980,0.50882219,0.00135727,-0.00078362,0.104700 + 78,-0.65915130,0.34970804,-0.00067811,0.70315518,0.34953965,-0.2537944 + 0,0.00039061,-0.39014037,0.25101364,-0.00067778,0.00039061,-0.05235039 + ,0.00075651,-0.00043597,0.02617758,-0.65791789,0.35025176,-0.00067916, + -0.04400388,0.04060072,-0.00007873,0.70192177,0.35042015,-0.25502780,0 + .00039301,0.04043233,0.00278075,0.00004536,-0.39085248,0.25224705,-0.0 + 0067949,0.00039301,-0.05235039,-0.00007840,0.00004536,0.02617281,0.000 + 75789,-0.00043836,0.02617758||-0.00011594,-0.00020081,0.00000039,0.000 + 05157,0.00010410,-0.00000020,0.00006437,0.00009671,-0.00000019|||@ + + + THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN + INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT + ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED + ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, + MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. + -- CLEMENS WINKLER, BER. 33, 1697(1900) + Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. + File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Feb 11 12:56:40 2022. diff --git a/regressionfiles.yaml b/regressionfiles.yaml index f7e82fd..f0737b5 100644 --- a/regressionfiles.yaml +++ b/regressionfiles.yaml @@ -442,6 +442,7 @@ regressions: - GenericMP5Test - loc_entry: Gaussian/Gaussian09/100.g09 - loc_entry: Gaussian/Gaussian09/1080.out + - loc_entry: Gaussian/Gaussian09/1270.out - loc_entry: Gaussian/Gaussian09/1504.log - loc_entry: Gaussian/Gaussian09/25DMF_HRANH.log - loc_entry: Gaussian/Gaussian09/2D-PES-all-converged.log