Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5852. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. 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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 D.01, 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, T. Keith, 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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Mar-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sb6014\1styearlab\sb_p2_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; --------- sb_p2_opt --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P -1.84275 0.11057 0. P -1.27764 0.086 0. Add virtual bond connecting atoms P2 and P1 Dist= 1.07D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.5656 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.842752 0.110565 0.000000 2 15 0 -1.277641 0.085995 0.000000 --------------------------------------------------------------------- Stoichiometry P2 Framework group D*H[C*(P.P)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.282822 2 15 0 0.000000 0.000000 -0.282822 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 101.9920257 101.9920257 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 210.4942080705 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.29D-05 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) Virtual (DLTG) (DLTG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -666.132871588 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.9352 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) Virtual (PIG) (PIG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -78.22938 -78.22893 -10.33428 -6.90194 -6.63603 Alpha occ. eigenvalues -- -6.63603 -6.28415 -5.50043 -5.50043 -4.02409 Alpha occ. eigenvalues -- -1.00873 -0.60433 -0.60433 -0.39508 -0.16777 Alpha virt. eigenvalues -- 0.03954 0.03954 0.11060 0.11060 0.14381 Alpha virt. eigenvalues -- 0.14381 0.17528 0.18319 0.27828 0.36830 Alpha virt. eigenvalues -- 0.36830 0.45122 0.86392 0.86392 1.02182 Alpha virt. eigenvalues -- 1.07709 1.07709 1.53110 1.53110 1.67086 Alpha virt. eigenvalues -- 2.85463 2.93696 19.00763 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -78.22938 -78.22893 -10.33428 -6.90194 -6.63603 1 1 P 1S 0.70432 0.70511 -0.16213 -0.19901 0.00000 2 2S 0.01220 0.02599 0.51950 0.75191 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.66566 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00160 -0.00296 -0.34737 0.13601 0.00000 6 3S -0.01359 0.06042 -0.17633 -0.20348 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.01370 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00568 -0.01935 0.06869 0.04136 0.00000 10 4S 0.00097 -0.08939 0.01398 0.17948 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00684 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00203 0.01494 -0.04621 -0.02705 0.00000 14 5XX 0.00613 -0.00351 0.06700 0.03894 0.00000 15 5YY 0.00613 -0.00351 0.06700 0.03894 0.00000 16 5ZZ 0.00268 0.00002 0.05920 0.01941 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.01688 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 P 1S 0.70432 -0.70511 -0.16213 0.19901 0.00000 21 2S 0.01220 -0.02599 0.51950 -0.75191 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.66566 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00160 -0.00296 0.34737 0.13601 0.00000 25 3S -0.01359 -0.06042 -0.17633 0.20348 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.01370 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ -0.00568 -0.01935 -0.06869 0.04136 0.00000 29 4S 0.00097 0.08939 0.01398 -0.17948 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00684 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00203 0.01494 0.04621 -0.02705 0.00000 33 5XX 0.00613 0.00351 0.06700 -0.03894 0.00000 34 5YY 0.00613 0.00351 0.06700 -0.03894 0.00000 35 5ZZ 0.00268 -0.00002 0.05920 -0.01941 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.01688 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--O (PIG)--O (SGU)--O Eigenvalues -- -6.63603 -6.28415 -5.50043 -5.50043 -4.02409 1 1 P 1S 0.00000 -0.10821 0.00000 0.00000 -0.08567 2 2S 0.00000 0.43077 0.00000 0.00000 0.36531 3 2PX 0.00000 0.00000 0.75971 0.00000 0.00000 4 2PY 0.66566 0.00000 0.00000 0.75971 0.00000 5 2PZ 0.00000 0.55378 0.00000 0.00000 -0.89445 6 3S 0.00000 0.12701 0.00000 0.00000 -0.55236 7 3PX 0.00000 0.00000 0.03024 0.00000 0.00000 8 3PY -0.01370 0.00000 0.00000 0.03024 0.00000 9 3PZ 0.00000 -0.07072 0.00000 0.00000 0.14797 10 4S 0.00000 -0.00672 0.00000 0.00000 0.91483 11 4PX 0.00000 0.00000 -0.00300 0.00000 0.00000 12 4PY 0.00684 0.00000 0.00000 -0.00300 0.00000 13 4PZ 0.00000 0.04380 0.00000 0.00000 -0.14895 14 5XX 0.00000 -0.04856 0.00000 0.00000 0.05355 15 5YY 0.00000 -0.04856 0.00000 0.00000 0.05355 16 5ZZ 0.00000 -0.03604 0.00000 0.00000 0.00441 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.01440 0.00000 0.00000 19 5YZ -0.01688 0.00000 0.00000 -0.01440 0.00000 20 2 P 1S 0.00000 -0.10821 0.00000 0.00000 0.08567 21 2S 0.00000 0.43077 0.00000 0.00000 -0.36531 22 2PX 0.00000 0.00000 -0.75971 0.00000 0.00000 23 2PY 0.66566 0.00000 0.00000 -0.75971 0.00000 24 2PZ 0.00000 -0.55378 0.00000 0.00000 -0.89445 25 3S 0.00000 0.12701 0.00000 0.00000 0.55236 26 3PX 0.00000 0.00000 -0.03024 0.00000 0.00000 27 3PY -0.01370 0.00000 0.00000 -0.03024 0.00000 28 3PZ 0.00000 0.07072 0.00000 0.00000 0.14797 29 4S 0.00000 -0.00672 0.00000 0.00000 -0.91483 30 4PX 0.00000 0.00000 0.00300 0.00000 0.00000 31 4PY 0.00684 0.00000 0.00000 0.00300 0.00000 32 4PZ 0.00000 -0.04380 0.00000 0.00000 -0.14895 33 5XX 0.00000 -0.04856 0.00000 0.00000 -0.05355 34 5YY 0.00000 -0.04856 0.00000 0.00000 -0.05355 35 5ZZ 0.00000 -0.03604 0.00000 0.00000 -0.00441 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.01440 0.00000 0.00000 38 5YZ 0.01688 0.00000 0.00000 -0.01440 0.00000 11 12 13 14 15 (SGG)--O (PIU)--O (PIU)--O (SGU)--O (SGG)--O Eigenvalues -- -1.00873 -0.60433 -0.60433 -0.39508 -0.16777 1 1 P 1S 0.06534 0.00000 0.00000 0.04036 -0.00661 2 2S -0.42772 0.00000 0.00000 -0.20847 0.11574 3 2PX 0.00000 -0.26198 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.26198 0.00000 0.00000 5 2PZ -0.03475 0.00000 0.00000 -0.15663 -0.12256 6 3S 0.78268 0.00000 0.00000 0.51568 -0.21990 7 3PX 0.00000 0.52756 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.52756 0.00000 0.00000 9 3PZ -0.37988 0.00000 0.00000 0.38990 0.73181 10 4S -0.00014 0.00000 0.00000 -0.33856 0.38721 11 4PX 0.00000 0.00039 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00039 0.00000 0.00000 13 4PZ 0.18285 0.00000 0.00000 0.18535 0.40965 14 5XX -0.10101 0.00000 0.00000 -0.04829 0.03510 15 5YY -0.10101 0.00000 0.00000 -0.04829 0.03510 16 5ZZ -0.11996 0.00000 0.00000 -0.08701 0.20209 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.12705 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.12705 0.00000 0.00000 20 2 P 1S 0.06534 0.00000 0.00000 -0.04036 -0.00661 21 2S -0.42772 0.00000 0.00000 0.20847 0.11574 22 2PX 0.00000 -0.26198 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 -0.26198 0.00000 0.00000 24 2PZ 0.03475 0.00000 0.00000 -0.15663 0.12256 25 3S 0.78268 0.00000 0.00000 -0.51568 -0.21990 26 3PX 0.00000 0.52756 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.52756 0.00000 0.00000 28 3PZ 0.37988 0.00000 0.00000 0.38990 -0.73181 29 4S -0.00014 0.00000 0.00000 0.33856 0.38721 30 4PX 0.00000 0.00039 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00039 0.00000 0.00000 32 4PZ -0.18285 0.00000 0.00000 0.18535 -0.40965 33 5XX -0.10101 0.00000 0.00000 0.04829 0.03510 34 5YY -0.10101 0.00000 0.00000 0.04829 0.03510 35 5ZZ -0.11996 0.00000 0.00000 0.08701 0.20209 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.12705 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.12705 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (DLTG)-- (DLTG)-- (PIU)--V Eigenvalues -- 0.03954 0.03954 0.11060 0.11060 0.14381 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.12641 0.00000 0.00000 0.00000 4 2PY -0.12641 0.00000 0.00000 0.00000 0.14264 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.64270 0.00000 0.00000 0.00000 8 3PY 0.64270 0.00000 0.00000 0.00000 -0.46292 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 1.85276 0.00000 0.00000 0.00000 12 4PY 1.85276 0.00000 0.00000 0.00000 0.67649 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 0.46553 0.00000 0.00000 15 5YY 0.00000 0.00000 -0.46553 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.53755 0.00000 18 5XZ 0.00000 0.10956 0.00000 0.00000 0.00000 19 5YZ 0.10956 0.00000 0.00000 0.00000 0.09041 20 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.12641 0.00000 0.00000 0.00000 23 2PY 0.12641 0.00000 0.00000 0.00000 0.14264 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 -0.64270 0.00000 0.00000 0.00000 27 3PY -0.64270 0.00000 0.00000 0.00000 -0.46292 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4S 0.00000 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 -1.85276 0.00000 0.00000 0.00000 31 4PY -1.85276 0.00000 0.00000 0.00000 0.67649 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00000 0.00000 0.46553 0.00000 0.00000 34 5YY 0.00000 0.00000 -0.46553 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.53755 0.00000 37 5XZ 0.00000 0.10956 0.00000 0.00000 0.00000 38 5YZ 0.10956 0.00000 0.00000 0.00000 -0.09041 21 22 23 24 25 (PIU)--V (SGU)--V (SGG)--V (SGG)--V (PIG)--V Eigenvalues -- 0.14381 0.17528 0.18319 0.27828 0.36830 1 1 P 1S 0.00000 0.02100 0.04547 -0.00358 0.00000 2 2S 0.00000 -0.11500 0.05592 -0.15342 0.00000 3 2PX 0.14264 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.15807 5 2PZ 0.00000 -0.06670 -0.09506 0.11433 0.00000 6 3S 0.00000 0.30063 1.72023 -0.34095 0.00000 7 3PX -0.46292 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -2.97535 9 3PZ 0.00000 0.21510 0.69267 -1.08718 0.00000 10 4S 0.00000 81.10388 -1.00246 0.44244 0.00000 11 4PX 0.67649 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 3.53791 13 4PZ 0.00000 -14.50595 0.91133 2.49918 0.00000 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0.01693 35 5ZZ 0.00000 0.00000 -0.03084 0.01566 0.01566 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00004 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00004 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.13602 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.03327 19 5YZ 0.00000 0.00000 0.00000 0.03327 20 2 P 1S -0.00090 0.00000 0.00000 0.00000 2.16826 21 2S 0.05395 0.00000 0.00000 0.00000 -0.16581 22 2PX 0.00000 0.00000 -0.02040 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.02040 0.00000 24 2PZ -0.01934 0.00000 0.00000 0.00000 0.00000 25 3S -0.13127 0.00000 0.00000 0.00000 0.00254 26 3PX 0.00000 0.00000 0.06104 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.06104 0.00000 28 3PZ -0.00662 0.00000 0.00000 0.00000 0.00000 29 4S 0.04767 0.00000 0.00000 0.00000 -0.01232 30 4PX 0.00000 0.00000 0.00004 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00004 0.00000 32 4PZ -0.03084 0.00000 0.00000 0.00000 0.00000 33 5XX 0.01566 0.00000 0.00000 0.00000 -0.00012 34 5YY 0.01566 0.00000 0.00000 0.00000 -0.00012 35 5ZZ 0.05421 0.00000 0.00000 0.00000 -0.00010 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.00880 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 -0.00880 0.00000 21 22 23 24 25 21 2S 2.78977 22 2PX 0.00000 2.17780 23 2PY 0.00000 0.00000 2.17780 24 2PZ 0.00000 0.00000 0.00000 2.57329 25 3S -0.52214 0.00000 0.00000 0.00000 2.64887 26 3PX 0.00000 -0.07402 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.07402 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.19478 0.00000 29 4S 0.29668 0.00000 0.00000 0.00000 -1.36122 30 4PX 0.00000 0.00032 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00032 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.01235 0.00000 33 5XX 0.03828 0.00000 0.00000 0.00000 -0.24545 34 5YY 0.03828 0.00000 0.00000 0.00000 -0.24545 35 5ZZ 0.03964 0.00000 0.00000 0.00000 -0.29994 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 0.55885 27 3PY 0.00000 0.55885 28 3PZ 0.00000 0.00000 1.73122 29 4S 0.00000 0.00000 0.00000 2.28384 30 4PX 0.00003 0.00000 0.00000 0.00000 0.00011 31 4PY 0.00000 0.00003 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.35839 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 0.10476 0.00000 34 5YY 0.00000 0.00000 0.00000 0.10476 0.00000 35 5ZZ 0.00000 0.00000 0.00000 0.13924 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.00011 32 4PZ 0.00000 0.52560 33 5XX 0.00000 0.00000 0.05009 34 5YY 0.00000 0.00000 0.01670 0.05009 35 5ZZ 0.00000 0.00000 0.02009 0.02009 0.13602 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.03327 38 5YZ 0.00000 0.00000 0.03327 Gross orbital populations: 1 1 1 P 1S 2.00050 2 2S 1.96077 3 2PX 1.99986 4 2PY 1.99986 5 2PZ 2.01121 6 3S 1.50415 7 3PX 0.93329 8 3PY 0.93329 9 3PZ 1.22642 10 4S 0.28366 11 4PX 0.00170 12 4PY 0.00170 13 4PZ 0.28072 14 5XX -0.16033 15 5YY -0.16033 16 5ZZ 0.05323 17 5XY 0.00000 18 5XZ 0.06514 19 5YZ 0.06514 20 2 P 1S 2.00050 21 2S 1.96077 22 2PX 1.99986 23 2PY 1.99986 24 2PZ 2.01121 25 3S 1.50415 26 3PX 0.93329 27 3PY 0.93329 28 3PZ 1.22642 29 4S 0.28366 30 4PX 0.00170 31 4PY 0.00170 32 4PZ 0.28072 33 5XX -0.16033 34 5YY -0.16033 35 5ZZ 0.05323 36 5XY 0.00000 37 5XZ 0.06514 38 5YZ 0.06514 Condensed to atoms (all electrons): 1 2 1 P 16.491190 -1.491190 2 P -1.491190 16.491190 Mulliken charges: 1 1 P 0.000000 2 P 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.000000 2 P 0.000000 Electronic spatial extent (au): = 59.8285 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.0563 YY= -20.0563 ZZ= -28.8326 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9254 YY= 2.9254 ZZ= -5.8509 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.1608 YYYY= -20.1608 ZZZZ= -67.0870 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.7203 XXZZ= -12.7783 YYZZ= -12.7783 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.104942080705D+02 E-N=-2.015495896022D+03 KE= 7.122761472609D+02 Symmetry AG KE= 2.792269305762D+02 Symmetry B1G KE= 1.292999870017D-33 Symmetry B2G KE= 3.391175667731D+01 Symmetry B3G KE= 3.391175667731D+01 Symmetry AU KE= 4.348989313077D-33 Symmetry B1U KE= 3.010509193383D+02 Symmetry B2U KE= 3.208739199584D+01 Symmetry B3U KE= 3.208739199584D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -78.229384 105.959797 2 (SGU)--O -78.228928 105.926598 3 (SGG)--O -10.334283 14.025154 4 (SGU)--O -6.901942 17.695673 5 (PIU)--O -6.636028 13.432863 6 (PIU)--O -6.636028 13.432863 7 (SGG)--O -6.284150 14.597814 8 (PIG)--O -5.500433 16.955878 9 (PIG)--O -5.500433 16.955878 10 (SGU)--O -4.024094 24.694892 11 (SGG)--O -1.008734 3.747950 12 (PIU)--O -0.604333 2.610833 13 (PIU)--O -0.604333 2.610833 14 (SGU)--O -0.395081 2.208297 15 (SGG)--O -0.167766 1.282749 16 (PIG)--V 0.039544 1.094592 17 (PIG)--V 0.039544 1.094592 18 (DLTG)--V 0.110604 1.852057 19 (DLTG)--V 0.110605 1.852057 20 (PIU)--V 0.143810 1.020515 21 (PIU)--V 0.143810 1.020515 22 (SGU)--V 0.175280 0.790190 23 (SGG)--V 0.183189 1.367820 24 (SGG)--V 0.278284 1.088128 25 (PIG)--V 0.368303 1.660606 26 (PIG)--V 0.368303 1.660606 27 (SGU)--V 0.451217 1.366010 28 (PIU)--V 0.863919 2.554689 29 (PIU)--V 0.863919 2.554689 30 (SGU)--V 1.021817 2.904291 31 (DLTU)--V 1.077091 2.393110 32 (DLTU)--V 1.077092 2.393110 33 (PIG)--V 1.531100 2.659078 34 (PIG)--V 1.531100 2.659078 35 (SGG)--V 1.670862 4.023807 36 (SGG)--V 2.854634 8.812404 37 (SGU)--V 2.936958 9.895617 38 (SGU)--V 19.007634 31.310302 Total kinetic energy from orbitals= 7.122761472609D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: sb_p2_opt Storage needed: 4604 in NPA, 5913 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 1.99998 -76.79379 2 P 1 S Cor( 2S) 1.99499 -7.29008 3 P 1 S Val( 3S) 1.10991 0.98709 4 P 1 S Ryd( 5S) 0.06320 2.15908 5 P 1 S Ryd( 4S) 0.00077 2.06626 6 P 1 px Cor( 2p) 1.99980 -5.97222 7 P 1 px Val( 3p) 0.97491 -0.32708 8 P 1 px Ryd( 4p) 0.00543 0.26729 9 P 1 py Cor( 2p) 1.99980 -5.97222 10 P 1 py Val( 3p) 0.97491 -0.32708 11 P 1 py Ryd( 4p) 0.00543 0.26729 12 P 1 pz Cor( 2p) 1.99704 -6.00277 13 P 1 pz Val( 3p) 1.80524 -0.45506 14 P 1 pz Ryd( 4p) 0.02690 1.26936 15 P 1 dxy Ryd( 3d) 0.00000 0.59385 16 P 1 dxz Ryd( 3d) 0.01986 1.13496 17 P 1 dyz Ryd( 3d) 0.01986 1.13496 18 P 1 dx2y2 Ryd( 3d) 0.00000 0.59385 19 P 1 dz2 Ryd( 3d) 0.00197 5.56268 20 P 2 S Cor( 1S) 1.99998 -76.79379 21 P 2 S Cor( 2S) 1.99499 -7.29008 22 P 2 S Val( 3S) 1.10991 0.98709 23 P 2 S Ryd( 5S) 0.06320 2.15908 24 P 2 S Ryd( 4S) 0.00077 2.06626 25 P 2 px Cor( 2p) 1.99980 -5.97222 26 P 2 px Val( 3p) 0.97491 -0.32708 27 P 2 px Ryd( 4p) 0.00543 0.26729 28 P 2 py Cor( 2p) 1.99980 -5.97222 29 P 2 py Val( 3p) 0.97491 -0.32708 30 P 2 py Ryd( 4p) 0.00543 0.26729 31 P 2 pz Cor( 2p) 1.99704 -6.00277 32 P 2 pz Val( 3p) 1.80524 -0.45506 33 P 2 pz Ryd( 4p) 0.02690 1.26936 34 P 2 dxy Ryd( 3d) 0.00000 0.59385 35 P 2 dxz Ryd( 3d) 0.01986 1.13496 36 P 2 dyz Ryd( 3d) 0.01986 1.13496 37 P 2 dx2y2 Ryd( 3d) 0.00000 0.59385 38 P 2 dz2 Ryd( 3d) 0.00197 5.56268 WARNING: 2 low occupancy (<1.9990e) core orbitals found on P 1 2 low occupancy (<1.9990e) core orbitals found on P 2 WARNING: Population inversion found on atom P 1 Population inversion found on atom P 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.00000 9.99162 4.86498 0.14341 15.00000 P 2 0.00000 9.99162 4.86498 0.14341 15.00000 ======================================================================= * Total * 0.00000 19.98323 9.72995 0.28681 30.00000 Natural Population -------------------------------------------------------- Core 19.98323 ( 99.9162% of 20) Valence 9.72995 ( 97.2995% of 10) Natural Minimal Basis 29.71319 ( 99.0440% of 30) Natural Rydberg Basis 0.28681 ( 0.9560% of 30) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.11)3p( 3.76)3d( 0.04)4p( 0.04)5S( 0.06) P 2 [core]3S( 1.11)3p( 3.76)3d( 0.04)4p( 0.04)5S( 0.06) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 29.94535 0.05465 10 3 0 2 0 0 0.09 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 2 low occupancy (<1.9990e) core orbitals found on P 1 2 low occupancy (<1.9990e) core orbitals found on P 2 -------------------------------------------------------- Core 19.98322 ( 99.916% of 20) Valence Lewis 9.96213 ( 99.621% of 10) ================== ============================ Total Lewis 29.94535 ( 99.818% of 30) ----------------------------------------------------- Valence non-Lewis 0.00074 ( 0.002% of 30) Rydberg non-Lewis 0.05391 ( 0.180% of 30) ================== ============================ Total non-Lewis 0.05465 ( 0.182% of 30) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 87.49%)p 0.14( 12.51%)d 0.00( 0.00%) 0.0000 0.0000 0.9300 -0.0999 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3469 0.0690 0.0000 0.0000 0.0000 0.0000 -0.0015 ( 50.00%) 0.7071* P 2 s( 87.49%)p 0.14( 12.51%)d 0.00( 0.00%) 0.0000 0.0000 0.9300 -0.0999 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3469 -0.0690 0.0000 0.0000 0.0000 0.0000 -0.0015 2. (2.00000) BD ( 2) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 98.02%)d 0.02( 1.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9874 -0.0729 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1406 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* P 2 s( 0.00%)p 1.00( 98.02%)d 0.02( 1.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9874 -0.0729 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1406 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 98.02%)d 0.02( 1.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9874 -0.0729 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1406 0.0000 0.0000 ( 50.00%) 0.7071* P 2 s( 0.00%)p 1.00( 98.02%)d 0.02( 1.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9874 -0.0729 0.0000 0.0000 0.0000 0.0000 0.0000 0.1406 0.0000 0.0000 4. (1.99998) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99499) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99980) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99980) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99703) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0006 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99998) CR ( 1) P 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99499) CR ( 2) P 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99980) CR ( 3) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99980) CR ( 4) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99703) CR ( 5) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0006 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.98106) LP ( 1) P 1 s( 14.13%)p 6.08( 85.87%)d 0.00( 0.00%) -0.0001 -0.0008 0.3514 0.1332 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.9221 0.0925 0.0000 0.0000 0.0000 0.0000 0.0028 15. (1.98106) LP ( 1) P 2 s( 14.13%)p 6.08( 85.87%)d 0.00( 0.00%) -0.0001 -0.0008 0.3514 0.1332 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 -0.9221 -0.0925 0.0000 0.0000 0.0000 0.0000 0.0028 16. (0.02016) RY*( 1) P 1 s( 88.38%)p 0.11( 9.29%)d 0.03( 2.32%) 0.0000 0.0000 0.0190 0.9369 0.0749 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1682 0.2543 0.0000 0.0000 0.0000 0.0000 0.1524 17. (0.00444) RY*( 2) P 1 s( 9.59%)p 8.98( 86.11%)d 0.45( 4.30%) 0.0000 0.0000 0.1035 0.2792 0.0851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0143 -0.9278 0.0000 0.0000 0.0000 0.0000 -0.2073 18. (0.00171) RY*( 3) P 1 s( 22.13%)p 0.26( 5.78%)d 3.26( 72.09%) 0.0000 0.0000 -0.0229 0.0333 0.4687 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.2399 0.0000 0.0000 0.0000 0.0000 -0.8491 19. (0.00026) RY*( 4) P 1 s( 78.28%)p 0.01( 0.43%)d 0.27( 21.29%) 0.0000 0.0000 -0.0012 -0.1240 0.8761 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0272 -0.0598 0.0000 0.0000 0.0000 0.0000 0.4614 20. (0.00019) RY*( 5) P 1 s( 0.00%)p 1.00( 60.69%)d 0.65( 39.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1458 0.7653 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6270 0.0000 0.0000 0.0000 21. (0.00019) RY*( 6) P 1 s( 0.00%)p 1.00( 60.69%)d 0.65( 39.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1458 0.7653 0.0000 0.0000 0.0000 0.0000 0.0000 0.6270 0.0000 0.0000 22. (0.00001) RY*( 7) P 1 s( 0.00%)p 1.00( 41.29%)d 1.42( 58.71%) 23. (0.00001) RY*( 8) P 1 s( 0.00%)p 1.00( 41.29%)d 1.42( 58.71%) 24. (0.00000) RY*( 9) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(10) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.02016) RY*( 1) P 2 s( 88.38%)p 0.11( 9.29%)d 0.03( 2.32%) 0.0000 0.0000 0.0190 0.9369 0.0749 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1682 -0.2543 0.0000 0.0000 0.0000 0.0000 0.1524 27. (0.00444) RY*( 2) P 2 s( 9.59%)p 8.98( 86.11%)d 0.45( 4.30%) 0.0000 0.0000 0.1035 0.2792 0.0851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0143 0.9278 0.0000 0.0000 0.0000 0.0000 -0.2073 28. (0.00171) RY*( 3) P 2 s( 22.13%)p 0.26( 5.78%)d 3.26( 72.09%) 0.0000 0.0000 -0.0229 0.0333 0.4687 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 -0.2399 0.0000 0.0000 0.0000 0.0000 -0.8491 29. (0.00026) RY*( 4) P 2 s( 78.28%)p 0.01( 0.43%)d 0.27( 21.29%) 0.0000 0.0000 -0.0012 -0.1240 0.8761 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0272 0.0598 0.0000 0.0000 0.0000 0.0000 0.4614 30. (0.00019) RY*( 5) P 2 s( 0.00%)p 1.00( 60.69%)d 0.65( 39.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1458 0.7653 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6270 0.0000 0.0000 0.0000 31. (0.00019) RY*( 6) P 2 s( 0.00%)p 1.00( 60.69%)d 0.65( 39.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1458 0.7653 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6270 0.0000 0.0000 32. (0.00001) RY*( 7) P 2 s( 0.00%)p 1.00( 41.29%)d 1.42( 58.71%) 33. (0.00001) RY*( 8) P 2 s( 0.00%)p 1.00( 41.29%)d 1.42( 58.71%) 34. (0.00000) RY*( 9) P 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*(10) P 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 36. (0.00072) BD*( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 87.49%)p 0.14( 12.51%)d 0.00( 0.00%) 0.0000 0.0000 -0.9300 0.0999 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3469 -0.0690 0.0000 0.0000 0.0000 0.0000 0.0015 ( 50.00%) -0.7071* P 2 s( 87.49%)p 0.14( 12.51%)d 0.00( 0.00%) 0.0000 0.0000 -0.9300 0.0999 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3469 0.0690 0.0000 0.0000 0.0000 0.0000 0.0015 37. (0.00001) BD*( 2) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 98.02%)d 0.02( 1.98%) ( 50.00%) -0.7071* P 2 s( 0.00%)p 1.00( 98.02%)d 0.02( 1.98%) 38. (0.00001) BD*( 3) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 98.02%)d 0.02( 1.98%) ( 50.00%) -0.7071* P 2 s( 0.00%)p 1.00( 98.02%)d 0.02( 1.98%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) P 1 - P 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) P 1 - P 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 14. LP ( 1) P 1 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 1) P 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - P 2 / 17. RY*( 2) P 1 7.51 6.58 0.199 1. BD ( 1) P 1 - P 2 / 27. RY*( 2) P 2 7.51 6.58 0.199 4. CR ( 1) P 1 / 16. RY*( 1) P 1 1.05 77.71 0.256 4. CR ( 1) P 1 / 17. RY*( 2) P 1 1.22 79.35 0.278 4. CR ( 1) P 1 / 26. RY*( 1) P 2 2.07 77.71 0.360 4. CR ( 1) P 1 / 27. RY*( 2) P 2 1.04 79.35 0.257 5. CR ( 2) P 1 / 16. RY*( 1) P 1 4.37 8.21 0.170 5. CR ( 2) P 1 / 17. RY*( 2) P 1 15.87 9.85 0.353 5. CR ( 2) P 1 / 26. RY*( 1) P 2 6.96 8.21 0.214 5. CR ( 2) P 1 / 27. RY*( 2) P 2 3.23 9.85 0.159 5. CR ( 2) P 1 / 28. RY*( 3) P 2 0.61 13.19 0.080 5. CR ( 2) P 1 / 36. BD*( 1) P 1 - P 2 0.72 14.43 0.091 6. CR ( 3) P 1 / 30. RY*( 5) P 2 0.78 6.66 0.064 7. CR ( 4) P 1 / 31. RY*( 6) P 2 0.78 6.66 0.064 8. CR ( 5) P 1 / 16. RY*( 1) P 1 4.55 6.92 0.159 8. CR ( 5) P 1 / 17. RY*( 2) P 1 10.00 8.56 0.261 8. CR ( 5) P 1 / 18. RY*( 3) P 1 16.94 11.90 0.401 8. CR ( 5) P 1 / 26. RY*( 1) P 2 5.26 6.92 0.171 8. CR ( 5) P 1 / 27. RY*( 2) P 2 0.63 8.56 0.066 8. CR ( 5) P 1 / 28. RY*( 3) P 2 0.68 11.90 0.080 8. CR ( 5) P 1 / 29. RY*( 4) P 2 1.86 7.29 0.104 8. CR ( 5) P 1 / 36. BD*( 1) P 1 - P 2 8.05 13.14 0.290 9. CR ( 1) P 2 / 16. RY*( 1) P 1 2.07 77.71 0.360 9. CR ( 1) P 2 / 17. RY*( 2) P 1 1.04 79.35 0.257 9. CR ( 1) P 2 / 26. RY*( 1) P 2 1.05 77.71 0.256 9. CR ( 1) P 2 / 27. RY*( 2) P 2 1.22 79.35 0.278 10. CR ( 2) P 2 / 16. RY*( 1) P 1 6.96 8.21 0.214 10. CR ( 2) P 2 / 17. RY*( 2) P 1 3.23 9.85 0.159 10. CR ( 2) P 2 / 18. RY*( 3) P 1 0.61 13.19 0.080 10. CR ( 2) P 2 / 26. RY*( 1) P 2 4.37 8.21 0.170 10. CR ( 2) P 2 / 27. RY*( 2) P 2 15.87 9.85 0.353 10. CR ( 2) P 2 / 36. BD*( 1) P 1 - P 2 0.72 14.43 0.091 11. CR ( 3) P 2 / 20. RY*( 5) P 1 0.78 6.66 0.064 12. CR ( 4) P 2 / 21. RY*( 6) P 1 0.78 6.66 0.064 13. CR ( 5) P 2 / 16. RY*( 1) P 1 5.26 6.92 0.171 13. CR ( 5) P 2 / 17. RY*( 2) P 1 0.63 8.56 0.066 13. CR ( 5) P 2 / 18. RY*( 3) P 1 0.68 11.90 0.080 13. CR ( 5) P 2 / 19. RY*( 4) P 1 1.86 7.29 0.104 13. CR ( 5) P 2 / 26. RY*( 1) P 2 4.55 6.92 0.159 13. CR ( 5) P 2 / 27. RY*( 2) P 2 10.00 8.56 0.261 13. CR ( 5) P 2 / 28. RY*( 3) P 2 16.94 11.90 0.401 13. CR ( 5) P 2 / 36. BD*( 1) P 1 - P 2 8.05 13.14 0.290 14. LP ( 1) P 1 / 16. RY*( 1) P 1 17.13 1.53 0.145 14. LP ( 1) P 1 / 17. RY*( 2) P 1 3.35 3.18 0.092 14. LP ( 1) P 1 / 18. RY*( 3) P 1 3.69 6.52 0.139 14. LP ( 1) P 1 / 19. RY*( 4) P 1 1.09 1.91 0.041 14. LP ( 1) P 1 / 26. RY*( 1) P 2 29.89 1.53 0.191 14. LP ( 1) P 1 / 27. RY*( 2) P 2 3.88 3.18 0.099 14. LP ( 1) P 1 / 28. RY*( 3) P 2 3.39 6.52 0.133 14. LP ( 1) P 1 / 36. BD*( 1) P 1 - P 2 4.50 7.75 0.167 15. LP ( 1) P 2 / 16. RY*( 1) P 1 29.89 1.53 0.191 15. LP ( 1) P 2 / 17. RY*( 2) P 1 3.88 3.18 0.099 15. LP ( 1) P 2 / 18. RY*( 3) P 1 3.39 6.52 0.133 15. LP ( 1) P 2 / 26. RY*( 1) P 2 17.13 1.53 0.145 15. LP ( 1) P 2 / 27. RY*( 2) P 2 3.35 3.18 0.092 15. LP ( 1) P 2 / 28. RY*( 3) P 2 3.69 6.52 0.139 15. LP ( 1) P 2 / 29. RY*( 4) P 2 1.09 1.91 0.041 15. LP ( 1) P 2 / 36. BD*( 1) P 1 - P 2 4.50 7.75 0.167 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (P2) 1. BD ( 1) P 1 - P 2 2.00000 -4.02774 17(g),27(g) 2. BD ( 2) P 1 - P 2 2.00000 -0.79504 3. BD ( 3) P 1 - P 2 2.00000 -0.79504 4. CR ( 1) P 1 1.99998 -76.79393 26(v),17(g),16(g),27(v) 5. CR ( 2) P 1 1.99499 -7.29178 17(g),26(v),16(g),27(v) 36(g),28(v) 6. CR ( 3) P 1 1.99980 -5.97222 30(v) 7. CR ( 4) P 1 1.99980 -5.97222 31(v) 8. CR ( 5) P 1 1.99703 -6.00317 18(g),17(g),36(g),26(v) 16(g),29(v),28(v),27(v) 9. CR ( 1) P 2 1.99998 -76.79393 16(v),27(g),26(g),17(v) 10. CR ( 2) P 2 1.99499 -7.29178 27(g),16(v),26(g),17(v) 36(g),18(v) 11. CR ( 3) P 2 1.99980 -5.97222 20(v) 12. CR ( 4) P 2 1.99980 -5.97222 21(v) 13. CR ( 5) P 2 1.99703 -6.00317 28(g),27(g),36(g),16(v) 26(g),19(v),18(v),17(v) 14. LP ( 1) P 1 1.98106 -0.61900 26(v),16(g),36(g),27(v) 18(g),28(v),17(g),19(g) 15. LP ( 1) P 2 1.98106 -0.61900 16(v),26(g),36(g),17(v) 28(g),18(v),27(g),29(g) 16. RY*( 1) P 1 0.02016 0.91455 17. RY*( 2) P 1 0.00444 2.55641 18. RY*( 3) P 1 0.00171 5.89861 19. RY*( 4) P 1 0.00026 1.28797 20. RY*( 5) P 1 0.00019 0.68603 21. RY*( 6) P 1 0.00019 0.68603 22. RY*( 7) P 1 0.00001 0.71590 23. RY*( 8) P 1 0.00001 0.71590 24. RY*( 9) P 1 0.00000 0.59385 25. RY*( 10) P 1 0.00000 0.59385 26. RY*( 1) P 2 0.02016 0.91455 27. RY*( 2) P 2 0.00444 2.55641 28. RY*( 3) P 2 0.00171 5.89861 29. RY*( 4) P 2 0.00026 1.28797 30. RY*( 5) P 2 0.00019 0.68603 31. RY*( 6) P 2 0.00019 0.68603 32. RY*( 7) P 2 0.00001 0.71590 33. RY*( 8) P 2 0.00001 0.71590 34. RY*( 9) P 2 0.00000 0.59385 35. RY*( 10) P 2 0.00000 0.59385 36. BD*( 1) P 1 - P 2 0.00072 7.13390 37. BD*( 2) P 1 - P 2 0.00001 0.14151 38. BD*( 3) P 1 - P 2 0.00001 0.14151 ------------------------------- Total Lewis 29.94535 ( 99.8178%) Valence non-Lewis 0.00074 ( 0.0025%) Rydberg non-Lewis 0.05391 ( 0.1797%) ------------------------------- Total unit 1 30.00000 (100.0000%) Charge unit 1 0.00000 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 15 -47.576167177 2.068529593 0.000000000 2 15 47.576167177 -2.068529593 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 47.576167177 RMS 27.494062983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 47.621113993 RMS 47.621113993 Search for a local minimum. Step number 1 out of a maximum of 20 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 R1 17.34000 ITU= 0 Eigenvalues --- 17.34000 RFO step: Lambda=-3.97339192D+01 EMin= 1.73400000D+01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.360 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000 Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.89D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.06891 47.62111 0.00000 0.30000 0.30000 1.36891 Item Value Threshold Converged? Maximum Force ******** 0.000450 NO RMS Force ******** 0.000300 NO Maximum Displacement 0.149858 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-1.350603D+01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.922053 0.114013 0.000000 2 15 0 -1.198340 0.082547 0.000000 --------------------------------------------------------------------- Stoichiometry P2 Framework group D*H[C*(P.P)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.362199 2 15 0 0.000000 0.000000 -0.362199 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 62.1869481 62.1869481 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 164.3639854633 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 8.49D-05 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\1styearlab\sb_p2_optf_pop.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 (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) Virtual (SGG) (SGG) (DLTG) (SGG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -674.966910280 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 1.9694 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 15 -17.515549844 0.761545861 0.000000000 2 15 17.515549844 -0.761545861 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 17.515549844 RMS 10.122161140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 17.532097377 RMS 17.532097377 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.83D+00 DEPred=-1.35D+01 R= 6.54D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 6.54D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 100.29672 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.756 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.51968. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.55590467 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.35590467 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.15590467 Iteration 4 RMS(Cart)= 0.11024125 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.36891 17.53210 0.75590 0.00000 0.75590 2.12482 Item Value Threshold Converged? Maximum Force ******** 0.000450 NO RMS Force ******** 0.000300 NO Maximum Displacement 0.377596 0.001800 NO RMS Displacement 0.534505 0.001200 NO Predicted change in Energy=-1.540177D+01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.121868 0.122701 0.000000 2 15 0 -0.998525 0.073860 0.000000 --------------------------------------------------------------------- Stoichiometry P2 Framework group D*H[C*(P.P)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.562203 2 15 0 0.000000 0.000000 -0.562203 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 25.8111648 25.8111648 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.8914373729 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 1.16D-03 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\1styearlab\sb_p2_optf_pop.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 (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -681.131390157 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.9921 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 15 -3.565877456 0.155038194 0.000000000 2 15 3.565877456 -0.155038194 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 3.565877456 RMS 2.060705290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 3.569246261 RMS 3.569246261 Search for a local minimum. Step number 3 out of a maximum of 20 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 R1 18.47171 ITU= 0 1 Use linear search instead of GDIIS. Linear search step of 0.922 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.21956. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.72187335 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.52187335 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.32187335 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.12187335 Iteration 5 RMS(Cart)= 0.08617748 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.56D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12482 3.56925 0.92187 0.00000 0.92187 3.04669 Item Value Threshold Converged? Maximum Force 3.569246 0.000450 NO RMS Force 3.569246 0.000300 NO Maximum Displacement 0.460502 0.001800 NO RMS Displacement 0.651863 0.001200 NO Predicted change in Energy=-4.558702D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.365555 0.133296 0.000000 2 15 0 -0.754838 0.063264 0.000000 --------------------------------------------------------------------- Stoichiometry P2 Framework group D*H[C*(P.P)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.806120 2 15 0 0.000000 0.000000 -0.806120 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.5543467 12.5543467 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 73.8506124428 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 8.70D-03 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\1styearlab\sb_p2_optf_pop.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 (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -682.597629537 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0016 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 15 -0.412983871 0.017955826 0.000000000 2 15 0.412983871 -0.017955826 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.412983871 RMS 0.238661608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.413374031 RMS 0.413374031 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 The second derivative matrix: R1 R1 3.42333 ITU= 0 0 Use linear search instead of GDIIS. Linear search step of 1.250 exceeds DXMaxT= 0.505 scaled by 0.807 Quartic linear search produced a step of 1.09459. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.80907570 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.60907570 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.40907570 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.20907570 Iteration 5 RMS(Cart)= 0.14142136 RMS(Int)= 0.00907570 Iteration 6 RMS(Cart)= 0.00641749 RMS(Int)= 0.00000000 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04669 0.41337 1.00908 0.00000 1.00908 4.05577 Item Value Threshold Converged? Maximum Force 0.413374 0.000450 NO RMS Force 0.413374 0.000300 NO Maximum Displacement 0.504062 0.001800 NO RMS Displacement 0.713524 0.001200 NO Predicted change in Energy=-1.325747D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.632293 0.144893 0.000000 2 15 0 -0.488100 0.051667 0.000000 --------------------------------------------------------------------- Stoichiometry P2 Framework group D*H[C*(P.P)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 1.073110 2 15 0 0.000000 0.000000 -1.073110 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 7.0844316 7.0844316 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 55.4765631108 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 1.64D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\1styearlab\sb_p2_optf_pop.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 (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -682.661626512 A.U. after 11 cycles NFock= 11 Conv=0.75D-09 -V/T= 2.0041 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 15 0.099387417 -0.004321193 0.000000000 2 15 -0.099387417 0.004321193 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.099387417 RMS 0.057435562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.099481311 RMS 0.099481311 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 The second derivative matrix: R1 R1 0.50824 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.50824 RFO step: Lambda= 0.00000000D+00 EMin= 5.08242685D-01 Quartic linear search produced a step of -0.46162. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.26580589 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.06580589 Iteration 3 RMS(Cart)= 0.04653179 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05577 -0.09948 -0.46581 0.00000 -0.46581 3.58996 Item Value Threshold Converged? Maximum Force 0.099481 0.000450 NO RMS Force 0.099481 0.000300 NO Maximum Displacement 0.232683 0.001800 NO RMS Displacement 0.329375 0.001200 NO Predicted change in Energy=-8.799030D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.509163 0.139540 0.000000 2 15 0 -0.611230 0.057021 0.000000 --------------------------------------------------------------------- Stoichiometry P2 Framework group D*H[C*(P.P)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.949863 2 15 0 0.000000 0.000000 -0.949863 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 9.0421462 9.0421462 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 62.6747781146 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 1.47D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\1styearlab\sb_p2_optf_pop.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 (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -682.688930540 A.U. after 10 cycles NFock= 10 Conv=0.48D-09 -V/T= 2.0034 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 15 -0.003351740 0.000145728 0.000000000 2 15 0.003351740 -0.000145728 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351740 RMS 0.001936956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003354906 RMS 0.003354906 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.73D-02 DEPred=-8.80D-03 R= 3.10D+00 TightC=F SS= 1.41D+00 RLast= 4.66D-01 DXNew= 8.4853D-01 1.3974D+00 Trust test= 3.10D+00 RLast= 4.66D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 0.22077 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.22077 RFO step: Lambda= 0.00000000D+00 EMin= 2.20770537D-01 Quartic linear search produced a step of -0.01959. Iteration 1 RMS(Cart)= 0.00645286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.24D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.58996 0.00335 0.00913 0.00000 0.00913 3.59909 Item Value Threshold Converged? Maximum Force 0.003355 0.000450 NO RMS Force 0.003355 0.000300 NO Maximum Displacement 0.004559 0.001800 NO RMS Displacement 0.006453 0.001200 NO Predicted change in Energy=-2.142319D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.511575 0.139644 0.000000 2 15 0 -0.608818 0.056916 0.000000 --------------------------------------------------------------------- Stoichiometry P2 Framework group D*H[C*(P.P)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.952277 2 15 0 0.000000 0.000000 -0.952277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.9963504 8.9963504 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 62.5158620302 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 1.47D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\1styearlab\sb_p2_optf_pop.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 (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. 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. SCF Done: E(RB3LYP) = -682.688945402 A.U. after 7 cycles NFock= 7 Conv=0.22D-09 -V/T= 2.0035 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 15 0.000084937 -0.000003693 0.000000000 2 15 -0.000084937 0.000003693 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084937 RMS 0.000049084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000085017 RMS 0.000085017 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -1.49D-05 DEPred=-2.14D-05 R= 6.94D-01 TightC=F SS= 1.41D+00 RLast= 9.13D-03 DXNew= 1.4270D+00 2.7377D-02 Trust test= 6.94D-01 RLast= 9.13D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 0.37695 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.37695 RFO step: Lambda= 0.00000000D+00 EMin= 3.76947943D-01 Quartic linear search produced a step of -0.02498. Iteration 1 RMS(Cart)= 0.00016122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.55D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.59909 -0.00009 -0.00023 0.00000 -0.00023 3.59886 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.000114 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-9.586203D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9046 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.511575 0.139644 0.000000 2 15 0 -0.608818 0.056916 0.000000 --------------------------------------------------------------------- Stoichiometry P2 Framework group D*H[C*(P.P)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.952277 2 15 0 0.000000 0.000000 -0.952277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.9963504 8.9963504 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -77.10687 -77.10685 -6.58015 -6.57975 -4.74139 Alpha occ. eigenvalues -- -4.74139 -4.74124 -4.74124 -4.73909 -4.73708 Alpha occ. eigenvalues -- -0.68823 -0.46706 -0.29750 -0.28740 -0.28740 Alpha virt. eigenvalues -- -0.10064 -0.10064 0.06041 0.17270 0.25101 Alpha virt. eigenvalues -- 0.28396 0.28396 0.31523 0.35034 0.35034 Alpha virt. eigenvalues -- 0.47661 0.51196 0.51196 0.62008 0.62008 Alpha virt. eigenvalues -- 0.71067 0.71067 0.74324 0.92469 0.92469 Alpha virt. eigenvalues -- 1.29855 3.35894 3.46685 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -77.10687 -77.10685 -6.58015 -6.57975 -4.74139 1 1 P 1S 0.70445 0.70447 -0.19386 -0.19383 0.00000 2 2S 0.00997 0.01004 0.72344 0.72384 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.70155 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00004 -0.00005 -0.00216 -0.00191 0.00000 6 3S -0.01938 -0.01848 0.05395 0.05717 0.00000 7 3PX 0.00000 0.00000 0.00000 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-0.00021 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00131 0.00000 0.00000 0.00000 0.00007 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00097 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00097 0.00000 21 22 23 24 25 21 2S 2.33438 22 2PX 0.00000 2.02923 23 2PY 0.00000 0.00000 2.02923 24 2PZ 0.00000 0.00000 0.00000 2.05964 25 3S -0.10495 0.00000 0.00000 0.00000 1.08146 26 3PX 0.00000 -0.03076 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.03076 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05190 0.00000 29 4S -0.07788 0.00000 0.00000 0.00000 0.46395 30 4PX 0.00000 -0.00733 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.00733 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00649 0.00000 33 5XX -0.00495 0.00000 0.00000 0.00000 -0.01539 34 5YY -0.00495 0.00000 0.00000 0.00000 -0.01539 35 5ZZ -0.00526 0.00000 0.00000 0.00000 -0.01102 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 0.41557 27 3PY 0.00000 0.41557 28 3PZ 0.00000 0.00000 0.58986 29 4S 0.00000 0.00000 0.00000 0.38637 30 4PX 0.14171 0.00000 0.00000 0.00000 0.11312 31 4PY 0.00000 0.14171 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.11804 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 0.00168 0.00000 34 5YY 0.00000 0.00000 0.00000 0.00168 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.01768 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.11312 32 4PZ 0.00000 0.06285 33 5XX 0.00000 0.00000 0.00248 34 5YY 0.00000 0.00000 0.00083 0.00248 35 5ZZ 0.00000 0.00000 -0.00059 -0.00059 0.00746 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00559 38 5YZ 0.00000 0.00000 0.00559 Gross orbital populations: 1 1 1 P 1S 1.99863 2 2S 1.99078 3 2PX 1.98821 4 2PY 1.98821 5 2PZ 1.99010 6 3S 1.38152 7 3PX 0.63499 8 3PY 0.63499 9 3PZ 0.90009 10 4S 0.60912 11 4PX 0.36136 12 4PY 0.36136 13 4PZ 0.16916 14 5XX -0.02225 15 5YY -0.02225 16 5ZZ 0.00510 17 5XY 0.00000 18 5XZ 0.01544 19 5YZ 0.01544 20 2 P 1S 1.99863 21 2S 1.99078 22 2PX 1.98821 23 2PY 1.98821 24 2PZ 1.99010 25 3S 1.38152 26 3PX 0.63499 27 3PY 0.63499 28 3PZ 0.90009 29 4S 0.60912 30 4PX 0.36136 31 4PY 0.36136 32 4PZ 0.16916 33 5XX -0.02225 34 5YY -0.02225 35 5ZZ 0.00510 36 5XY 0.00000 37 5XZ 0.01544 38 5YZ 0.01544 Condensed to atoms (all electrons): 1 2 1 P 14.457705 0.542295 2 P 0.542295 14.457705 Mulliken charges: 1 1 P 0.000000 2 P 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.000000 2 P 0.000000 Electronic spatial extent (au): = 154.8430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7270 YY= -25.7270 ZZ= -26.1440 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1390 YY= 0.1390 ZZ= -0.2780 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.6723 YYYY= -38.6723 ZZZZ= -184.5404 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.8908 XXZZ= -35.8637 YYZZ= -35.8637 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.251586203018D+01 E-N=-1.748441066001D+03 KE= 6.803391298258D+02 Symmetry AG KE= 2.802943576708D+02 Symmetry B1G KE= 7.939192206999D-34 Symmetry B2G KE= 2.943049985036D+01 Symmetry B3G KE= 2.943049985036D+01 Symmetry AU KE= 9.893806335165D-34 Symmetry B1U KE= 2.771166826728D+02 Symmetry B2U KE= 3.203354489070D+01 Symmetry B3U KE= 3.203354489070D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -77.106870 106.045197 2 (SGG)--O -77.106849 106.048259 3 (SGG)--O -6.580149 15.684557 4 (SGU)--O -6.579746 15.684733 5 (PIU)--O -4.741394 14.718533 6 (PIU)--O -4.741394 14.718533 7 (PIG)--O -4.741240 14.715250 8 (PIG)--O -4.741240 14.715250 9 (SGG)--O -4.739086 14.693857 10 (SGU)--O -4.737080 14.717660 11 (SGG)--O -0.688233 2.010570 12 (SGU)--O -0.467058 2.110752 13 (SGG)--O -0.297499 1.709935 14 (PIU)--O -0.287404 1.298239 15 (PIU)--O -0.287404 1.298239 16 (PIG)--V -0.100642 1.432673 17 (PIG)--V -0.100642 1.432673 18 (SGU)--V 0.060412 1.300915 19 (SGG)--V 0.172698 1.067045 20 (SGG)--V 0.251013 1.668395 21 (PIU)--V 0.283962 1.677292 22 (PIU)--V 0.283962 1.677292 23 (SGU)--V 0.315231 2.012152 24 (PIG)--V 0.350343 2.013555 25 (PIG)--V 0.350343 2.013555 26 (SGU)--V 0.476608 2.367230 27 (PIU)--V 0.511965 1.869553 28 (PIU)--V 0.511965 1.869553 29 (DLTG)--V 0.620080 1.870939 30 (DLTG)--V 0.620080 1.870939 31 (DLTU)--V 0.710668 1.982219 32 (DLTU)--V 0.710668 1.982219 33 (SGG)--V 0.743240 2.194289 34 (PIG)--V 0.924687 2.277707 35 (PIG)--V 0.924687 2.277707 36 (SGU)--V 1.298550 3.513238 37 (SGG)--V 3.358938 11.064719 38 (SGU)--V 3.466849 10.876242 Total kinetic energy from orbitals= 6.803391298258D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: sb_p2_opt Storage needed: 4604 in NPA, 5913 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.39361 2 P 1 S Cor( 2S) 1.99958 -7.10598 3 P 1 S Val( 3S) 1.79175 -0.64396 4 P 1 S Ryd( 4S) 0.01740 0.31790 5 P 1 S Ryd( 5S) 0.00000 3.38391 6 P 1 px Cor( 2p) 1.99995 -4.74013 7 P 1 px Val( 3p) 0.99302 -0.18485 8 P 1 px Ryd( 4p) 0.00055 0.31534 9 P 1 py Cor( 2p) 1.99995 -4.74013 10 P 1 py Val( 3p) 0.99302 -0.18485 11 P 1 py Ryd( 4p) 0.00055 0.31534 12 P 1 pz Cor( 2p) 1.99970 -4.73480 13 P 1 pz Val( 3p) 1.18044 -0.17719 14 P 1 pz Ryd( 4p) 0.00497 0.29511 15 P 1 dxy Ryd( 3d) 0.00000 0.66537 16 P 1 dxz Ryd( 3d) 0.00647 0.70978 17 P 1 dyz Ryd( 3d) 0.00647 0.70978 18 P 1 dx2y2 Ryd( 3d) 0.00000 0.66537 19 P 1 dz2 Ryd( 3d) 0.00615 0.97909 20 P 2 S Cor( 1S) 2.00000 -76.39361 21 P 2 S Cor( 2S) 1.99958 -7.10598 22 P 2 S Val( 3S) 1.79175 -0.64396 23 P 2 S Ryd( 4S) 0.01740 0.31790 24 P 2 S Ryd( 5S) 0.00000 3.38391 25 P 2 px Cor( 2p) 1.99995 -4.74013 26 P 2 px Val( 3p) 0.99302 -0.18485 27 P 2 px Ryd( 4p) 0.00055 0.31534 28 P 2 py Cor( 2p) 1.99995 -4.74013 29 P 2 py Val( 3p) 0.99302 -0.18485 30 P 2 py Ryd( 4p) 0.00055 0.31534 31 P 2 pz Cor( 2p) 1.99970 -4.73480 32 P 2 pz Val( 3p) 1.18044 -0.17719 33 P 2 pz Ryd( 4p) 0.00497 0.29511 34 P 2 dxy Ryd( 3d) 0.00000 0.66537 35 P 2 dxz Ryd( 3d) 0.00647 0.70978 36 P 2 dyz Ryd( 3d) 0.00647 0.70978 37 P 2 dx2y2 Ryd( 3d) 0.00000 0.66537 38 P 2 dz2 Ryd( 3d) 0.00615 0.97909 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.00000 9.99919 4.95823 0.04258 15.00000 P 2 0.00000 9.99919 4.95823 0.04258 15.00000 ======================================================================= * Total * 0.00000 19.99838 9.91646 0.08517 30.00000 Natural Population -------------------------------------------------------- Core 19.99838 ( 99.9919% of 20) Valence 9.91646 ( 99.1646% of 10) Natural Minimal Basis 29.91483 ( 99.7161% of 30) Natural Rydberg Basis 0.08517 ( 0.2839% of 30) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.79)3p( 3.17)4S( 0.02)3d( 0.02)4p( 0.01) P 2 [core]3S( 1.79)3p( 3.17)4S( 0.02)3d( 0.02)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 29.99483 0.00517 10 3 0 2 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99838 ( 99.992% of 20) Valence Lewis 9.99645 ( 99.965% of 10) ================== ============================ Total Lewis 29.99483 ( 99.983% of 30) ----------------------------------------------------- Valence non-Lewis 0.00052 ( 0.002% of 30) Rydberg non-Lewis 0.00465 ( 0.015% of 30) ================== ============================ Total non-Lewis 0.00517 ( 0.017% of 30) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 -0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0804 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* P 2 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 -0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0804 0.0000 0.0000 0.0000 2. (2.00000) BD ( 2) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 -0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0804 0.0000 0.0000 ( 50.00%) 0.7071* P 2 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 -0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0804 0.0000 0.0000 3. (2.00000) BD ( 3) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 21.70%)p 3.58( 77.74%)d 0.03( 0.56%) 0.0000 0.0000 -0.4498 0.1211 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8797 0.0601 0.0000 0.0000 0.0000 0.0000 -0.0747 ( 50.00%) 0.7071* P 2 s( 21.70%)p 3.58( 77.74%)d 0.03( 0.56%) 0.0000 0.0000 -0.4498 0.1211 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8797 -0.0601 0.0000 0.0000 0.0000 0.0000 -0.0747 4. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99958) CR ( 2) P 1 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99995) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99995) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99970) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) P 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99958) CR ( 2) P 2 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99995) CR ( 3) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99995) CR ( 4) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99970) CR ( 5) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99823) LP ( 1) P 1 s( 79.63%)p 0.26( 20.34%)d 0.00( 0.02%) 0.0000 -0.0002 0.8918 0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.4510 -0.0067 0.0000 0.0000 0.0000 0.0000 -0.0155 15. (1.99823) LP ( 1) P 2 s( 79.63%)p 0.26( 20.34%)d 0.00( 0.02%) 0.0000 -0.0002 0.8918 0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.4510 0.0067 0.0000 0.0000 0.0000 0.0000 -0.0155 16. (0.00219) RY*( 1) P 1 s( 40.18%)p 1.49( 59.81%)d 0.00( 0.01%) 0.0000 0.0000 0.0435 0.6322 -0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1179 0.7643 0.0000 0.0000 0.0000 0.0000 -0.0117 17. (0.00011) RY*( 2) P 1 s( 10.60%)p 0.57( 6.09%)d 7.86( 83.31%) 0.0000 0.0000 -0.0177 0.3187 -0.0642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0412 -0.2433 0.0000 0.0000 0.0000 0.0000 0.9127 18. (0.00001) RY*( 3) P 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00001) RY*( 4) P 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 20. (0.00000) RY*( 5) P 1 s( 48.24%)p 0.75( 36.01%)d 0.33( 15.75%) 21. (0.00000) RY*( 6) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*( 7) P 1 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 23. (0.00000) RY*( 8) P 1 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 24. (0.00000) RY*( 9) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(10) P 1 s( 99.65%)p 0.00( 0.00%)d 0.00( 0.34%) 26. (0.00219) RY*( 1) P 2 s( 40.18%)p 1.49( 59.81%)d 0.00( 0.01%) 0.0000 0.0000 0.0435 0.6322 -0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1179 -0.7643 0.0000 0.0000 0.0000 0.0000 -0.0117 27. (0.00011) RY*( 2) P 2 s( 10.60%)p 0.57( 6.09%)d 7.86( 83.31%) 0.0000 0.0000 -0.0177 0.3187 -0.0642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0412 0.2433 0.0000 0.0000 0.0000 0.0000 0.9127 28. (0.00001) RY*( 3) P 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00001) RY*( 4) P 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) RY*( 5) P 2 s( 48.24%)p 0.75( 36.01%)d 0.33( 15.75%) 31. (0.00000) RY*( 6) P 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*( 7) P 2 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 33. (0.00000) RY*( 8) P 2 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 34. (0.00000) RY*( 9) P 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*(10) P 2 s( 99.65%)p 0.00( 0.00%)d 0.00( 0.34%) 36. (0.00007) BD*( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) ( 50.00%) -0.7071* P 2 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 37. (0.00007) BD*( 2) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) ( 50.00%) -0.7071* P 2 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 38. (0.00039) BD*( 3) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 21.70%)p 3.58( 77.74%)d 0.03( 0.56%) 0.0000 0.0000 -0.4498 0.1211 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8797 0.0601 0.0000 0.0000 0.0000 0.0000 -0.0747 ( 50.00%) -0.7071* P 2 s( 21.70%)p 3.58( 77.74%)d 0.03( 0.56%) 0.0000 0.0000 -0.4498 0.1211 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8797 -0.0601 0.0000 0.0000 0.0000 0.0000 -0.0747 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) P 1 - P 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) P 1 - P 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. CR ( 2) P 1 / 26. RY*( 1) P 2 2.49 7.41 0.121 8. CR ( 5) P 1 / 38. BD*( 3) P 1 - P 2 0.57 4.98 0.048 10. CR ( 2) P 2 / 16. RY*( 1) P 1 2.49 7.41 0.121 13. CR ( 5) P 2 / 38. BD*( 3) P 1 - P 2 0.57 4.98 0.048 14. LP ( 1) P 1 / 26. RY*( 1) P 2 2.07 0.89 0.038 15. LP ( 1) P 2 / 16. RY*( 1) P 1 2.07 0.89 0.038 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (P2) 1. BD ( 1) P 1 - P 2 2.00000 -0.28954 2. BD ( 2) P 1 - P 2 2.00000 -0.28954 3. BD ( 3) P 1 - P 2 2.00000 -0.63632 4. CR ( 1) P 1 2.00000 -76.39360 5. CR ( 2) P 1 1.99958 -7.10632 26(v) 6. CR ( 3) P 1 1.99995 -4.74013 7. CR ( 4) P 1 1.99995 -4.74013 8. CR ( 5) P 1 1.99970 -4.73479 38(g) 9. CR ( 1) P 2 2.00000 -76.39360 10. CR ( 2) P 2 1.99958 -7.10632 16(v) 11. CR ( 3) P 2 1.99995 -4.74013 12. CR ( 4) P 2 1.99995 -4.74013 13. CR ( 5) P 2 1.99970 -4.73479 38(g) 14. LP ( 1) P 1 1.99823 -0.59467 26(v) 15. LP ( 1) P 2 1.99823 -0.59467 16(v) 16. RY*( 1) P 1 0.00219 0.30031 17. RY*( 2) P 1 0.00011 0.90206 18. RY*( 3) P 1 0.00001 0.31704 19. RY*( 4) P 1 0.00001 0.31704 20. RY*( 5) P 1 0.00000 0.37786 21. RY*( 6) P 1 0.00000 0.66537 22. RY*( 7) P 1 0.00000 0.70503 23. RY*( 8) P 1 0.00000 0.70503 24. RY*( 9) P 1 0.00000 0.66537 25. RY*( 10) P 1 0.00000 3.36484 26. RY*( 1) P 2 0.00219 0.30031 27. RY*( 2) P 2 0.00011 0.90206 28. RY*( 3) P 2 0.00001 0.31704 29. RY*( 4) P 2 0.00001 0.31704 30. RY*( 5) P 2 0.00000 0.37786 31. RY*( 6) P 2 0.00000 0.66537 32. RY*( 7) P 2 0.00000 0.70503 33. RY*( 8) P 2 0.00000 0.70503 34. RY*( 9) P 2 0.00000 0.66537 35. RY*( 10) P 2 0.00000 3.36484 36. BD*( 1) P 1 - P 2 0.00007 -0.07406 37. BD*( 2) P 1 - P 2 0.00007 -0.07406 38. BD*( 3) P 1 - P 2 0.00039 0.24593 ------------------------------- Total Lewis 29.99483 ( 99.9828%) Valence non-Lewis 0.00052 ( 0.0017%) Rydberg non-Lewis 0.00465 ( 0.0155%) ------------------------------- Total unit 1 30.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-107|FOpt|RB3LYP|6-31G(d,p)|P2|SB6014|17-Mar -2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine pop=(full,nbo)||sb_p2_opt||0,1|P,-2.5115749502,0.1396443891,0 .|P,-0.6088179598,0.0569158009,0.||Version=EM64W-G09RevD.01|State=1-SG G|HF=-682.6889454|RMSD=2.211e-010|RMSF=4.908e-005|Dipole=0.,0.,0.|Quad rupole=-0.2061128,0.1027639,0.1033489,0.0134549,0.,0.|PG=D*H [C*(P1.P1 )]||@ BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 17 12:36:54 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=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=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\1styearlab\sb_p2_optf_pop.chk" --------- sb_p2_opt --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,-2.5115749502,0.1396443891,0. P,0,-0.6088179598,0.0569158009,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9046 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 15 0 -2.511575 0.139644 0.000000 2 15 0 -0.608818 0.056916 0.000000 --------------------------------------------------------------------- Stoichiometry P2 Framework group D*H[C*(P.P)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.952277 2 15 0 0.000000 0.000000 -0.952277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.9963504 8.9963504 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 62.5158620302 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 1.47D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\1styearlab\sb_p2_optf_pop.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 (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -682.688945402 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 38 NOA= 15 NOB= 15 NVA= 23 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 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 symmetry-blocked form, NReq=1139304. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 5.75D-15 1.67D-08 XBig12= 2.22D+02 9.83D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 5.75D-15 1.67D-08 XBig12= 1.24D+02 5.59D+00. 6 vectors produced by pass 2 Test12= 5.75D-15 1.67D-08 XBig12= 1.08D+00 4.52D-01. 6 vectors produced by pass 3 Test12= 5.75D-15 1.67D-08 XBig12= 1.48D-02 8.46D-02. 6 vectors produced by pass 4 Test12= 5.75D-15 1.67D-08 XBig12= 4.11D-05 2.26D-03. 6 vectors produced by pass 5 Test12= 5.75D-15 1.67D-08 XBig12= 3.50D-07 2.13D-04. 2 vectors produced by pass 6 Test12= 5.75D-15 1.67D-08 XBig12= 6.44D-10 9.10D-06. 1 vectors produced by pass 7 Test12= 5.75D-15 1.67D-08 XBig12= 1.82D-13 1.83D-07. InvSVY: IOpt=1 It= 1 EMax= 9.86D-16 Solved reduced A of dimension 39 with 6 vectors. Isotropic polarizability for W= 0.000000 36.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -77.10687 -77.10685 -6.58015 -6.57975 -4.74139 Alpha occ. eigenvalues -- -4.74139 -4.74124 -4.74124 -4.73909 -4.73708 Alpha occ. eigenvalues -- -0.68823 -0.46706 -0.29750 -0.28740 -0.28740 Alpha virt. eigenvalues -- -0.10064 -0.10064 0.06041 0.17270 0.25101 Alpha virt. eigenvalues -- 0.28396 0.28396 0.31523 0.35034 0.35034 Alpha virt. eigenvalues -- 0.47661 0.51196 0.51196 0.62008 0.62008 Alpha virt. eigenvalues -- 0.71067 0.71067 0.74324 0.92469 0.92469 Alpha virt. eigenvalues -- 1.29855 3.35894 3.46685 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -77.10687 -77.10685 -6.58015 -6.57975 -4.74139 1 1 P 1S 0.70445 0.70447 -0.19386 -0.19383 0.00000 2 2S 0.00997 0.01004 0.72344 0.72384 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.70155 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00004 -0.00005 -0.00216 -0.00191 0.00000 6 3S -0.01938 -0.01848 0.05395 0.05717 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.01920 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00031 -0.00007 0.00001 -0.00202 0.00000 10 4S 0.00446 0.00237 -0.00940 -0.02089 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00499 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00099 -0.00006 0.00043 0.00588 0.00000 14 5XX 0.00662 0.00656 -0.01357 -0.01373 0.00000 15 5YY 0.00662 0.00656 -0.01357 -0.01373 0.00000 16 5ZZ 0.00665 0.00651 -0.01362 -0.01316 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00021 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 P 1S -0.70445 0.70447 -0.19386 0.19383 0.00000 21 2S -0.00997 0.01004 0.72344 -0.72384 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.70155 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00004 0.00005 0.00216 -0.00191 0.00000 25 3S 0.01938 -0.01848 0.05395 -0.05717 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.01920 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00031 0.00007 -0.00001 -0.00202 0.00000 29 4S -0.00446 0.00237 -0.00940 0.02089 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 -0.00499 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.00099 0.00006 -0.00043 0.00588 0.00000 33 5XX -0.00662 0.00656 -0.01357 0.01373 0.00000 34 5YY -0.00662 0.00656 -0.01357 0.01373 0.00000 35 5ZZ -0.00665 0.00651 -0.01362 0.01316 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00021 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIG)--O (PIG)--O (SGG)--O (SGU)--O Eigenvalues -- -4.74139 -4.74124 -4.74124 -4.73909 -4.73708 1 1 P 1S 0.00000 0.00000 0.00000 -0.00073 -0.00054 2 2S 0.00000 0.00000 0.00000 0.00294 0.00190 3 2PX 0.00000 0.70143 0.00000 0.00000 0.00000 4 2PY 0.70155 0.00000 0.70143 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.70097 0.70137 6 3S 0.00000 0.00000 0.00000 0.00074 -0.00010 7 3PX 0.00000 0.02027 0.00000 0.00000 0.00000 8 3PY 0.01920 0.00000 0.02027 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.01924 0.02297 10 4S 0.00000 0.00000 0.00000 -0.00121 0.00306 11 4PX 0.00000 -0.00717 0.00000 0.00000 0.00000 12 4PY -0.00499 0.00000 -0.00717 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.00601 -0.00700 14 5XX 0.00000 0.00000 0.00000 -0.00007 0.00008 15 5YY 0.00000 0.00000 0.00000 -0.00007 0.00008 16 5ZZ 0.00000 0.00000 0.00000 -0.00071 -0.00309 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00055 0.00000 0.00000 0.00000 19 5YZ 0.00021 0.00000 -0.00055 0.00000 0.00000 20 2 P 1S 0.00000 0.00000 0.00000 -0.00073 0.00054 21 2S 0.00000 0.00000 0.00000 0.00294 -0.00190 22 2PX 0.00000 -0.70143 0.00000 0.00000 0.00000 23 2PY 0.70155 0.00000 -0.70143 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 -0.70097 0.70137 25 3S 0.00000 0.00000 0.00000 0.00074 0.00010 26 3PX 0.00000 -0.02027 0.00000 0.00000 0.00000 27 3PY 0.01920 0.00000 -0.02027 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.01924 0.02297 29 4S 0.00000 0.00000 0.00000 -0.00121 -0.00306 30 4PX 0.00000 0.00717 0.00000 0.00000 0.00000 31 4PY -0.00499 0.00000 0.00717 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00601 -0.00700 33 5XX 0.00000 0.00000 0.00000 -0.00007 -0.00008 34 5YY 0.00000 0.00000 0.00000 -0.00007 -0.00008 35 5ZZ 0.00000 0.00000 0.00000 -0.00071 0.00309 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 -0.00055 0.00000 0.00000 0.00000 38 5YZ -0.00021 0.00000 -0.00055 0.00000 0.00000 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.68823 -0.46706 -0.29750 -0.28740 -0.28740 1 1 P 1S 0.05184 0.05287 0.01375 0.00000 0.00000 2 2S -0.23640 -0.24278 -0.06955 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.17446 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.17446 5 2PZ 0.07345 -0.06145 -0.19330 0.00000 0.00000 6 3S 0.48559 0.53161 0.12420 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.45498 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.45498 9 3PZ -0.15764 0.14932 0.49687 0.00000 0.00000 10 4S 0.14093 0.33770 0.24233 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.23766 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.23766 13 4PZ -0.00023 0.01779 0.17603 0.00000 0.00000 14 5XX -0.02205 -0.00028 0.01712 0.00000 0.00000 15 5YY -0.02205 -0.00028 0.01712 0.00000 0.00000 16 5ZZ 0.02876 -0.02755 -0.04110 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.05285 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.05285 20 2 P 1S 0.05184 -0.05287 0.01375 0.00000 0.00000 21 2S -0.23640 0.24278 -0.06955 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 -0.17446 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 -0.17446 24 2PZ -0.07345 -0.06145 0.19330 0.00000 0.00000 25 3S 0.48559 -0.53161 0.12420 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.45498 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.45498 28 3PZ 0.15764 0.14932 -0.49687 0.00000 0.00000 29 4S 0.14093 -0.33770 0.24233 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.23766 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.23766 32 4PZ 0.00023 0.01779 -0.17603 0.00000 0.00000 33 5XX -0.02205 0.00028 0.01712 0.00000 0.00000 34 5YY -0.02205 0.00028 0.01712 0.00000 0.00000 35 5ZZ 0.02876 0.02755 -0.04110 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.05285 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.05285 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGG)--V Eigenvalues -- -0.10064 -0.10064 0.06041 0.17270 0.25101 1 1 P 1S 0.00000 0.00000 0.02597 0.03188 -0.03626 2 2S 0.00000 0.00000 -0.13023 -0.00254 0.06686 3 2PX 0.00000 -0.17833 0.00000 0.00000 0.00000 4 2PY -0.17833 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.10800 0.05006 0.13160 6 3S 0.00000 0.00000 0.27356 0.86408 -0.78998 7 3PX 0.00000 0.48225 0.00000 0.00000 0.00000 8 3PY 0.48225 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.30581 -0.31381 -0.57394 10 4S 0.00000 0.00000 1.72381 -0.68537 0.88741 11 4PX 0.00000 0.49398 0.00000 0.00000 0.00000 12 4PY 0.49398 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 -1.56045 0.60457 0.73382 14 5XX 0.00000 0.00000 0.04104 -0.08418 -0.03570 15 5YY 0.00000 0.00000 0.04104 -0.08418 -0.03570 16 5ZZ 0.00000 0.00000 -0.11111 0.21732 0.06980 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.04215 0.00000 0.00000 0.00000 19 5YZ 0.04215 0.00000 0.00000 0.00000 0.00000 20 2 P 1S 0.00000 0.00000 -0.02597 0.03188 -0.03626 21 2S 0.00000 0.00000 0.13023 -0.00254 0.06686 22 2PX 0.00000 0.17833 0.00000 0.00000 0.00000 23 2PY 0.17833 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.10800 -0.05006 -0.13160 25 3S 0.00000 0.00000 -0.27356 0.86408 -0.78998 26 3PX 0.00000 -0.48225 0.00000 0.00000 0.00000 27 3PY -0.48225 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.30581 0.31381 0.57394 29 4S 0.00000 0.00000 -1.72381 -0.68537 0.88741 30 4PX 0.00000 -0.49398 0.00000 0.00000 0.00000 31 4PY -0.49398 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 -1.56045 -0.60457 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0.00000 0.06285 14 5XX 0.00000 0.00000 0.00000 0.00248 15 5YY 0.00000 0.00000 0.00000 0.00083 0.00248 16 5ZZ 0.00000 0.00000 0.00000 -0.00059 -0.00059 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 P 1S 0.00000 0.00000 -0.00013 0.00000 0.00000 21 2S 0.00000 0.00000 0.00377 0.00001 0.00001 22 2PX -0.00170 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.00170 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.00202 0.00001 0.00001 25 3S 0.00000 0.00000 -0.01301 -0.00113 -0.00113 26 3PX 0.05338 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.05338 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.03999 -0.00311 -0.00311 29 4S 0.00000 0.00000 -0.04381 0.00039 0.00039 30 4PX 0.05915 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.05915 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00941 -0.00240 -0.00240 33 5XX 0.00000 0.00000 -0.00240 0.00004 0.00001 34 5YY 0.00000 0.00000 -0.00240 0.00001 0.00004 35 5ZZ 0.00000 0.00000 0.00534 -0.00021 -0.00021 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00305 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00305 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00746 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00559 19 5YZ 0.00000 0.00000 0.00000 0.00559 20 2 P 1S 0.00001 0.00000 0.00000 0.00000 2.14670 21 2S -0.00057 0.00000 0.00000 0.00000 -0.15063 22 2PX 0.00000 0.00000 -0.00011 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.00011 0.00000 24 2PZ -0.00063 0.00000 0.00000 0.00000 0.00000 25 3S 0.01093 0.00000 0.00000 0.00000 0.00008 26 3PX 0.00000 0.00000 0.00595 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00595 0.00000 28 3PZ 0.01492 0.00000 0.00000 0.00000 0.00000 29 4S 0.00182 0.00000 0.00000 0.00000 0.00249 30 4PX 0.00000 0.00000 0.00305 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00305 0.00000 32 4PZ 0.00534 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00021 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00021 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00131 0.00000 0.00000 0.00000 0.00007 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00097 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00097 0.00000 21 22 23 24 25 21 2S 2.33438 22 2PX 0.00000 2.02923 23 2PY 0.00000 0.00000 2.02923 24 2PZ 0.00000 0.00000 0.00000 2.05964 25 3S -0.10495 0.00000 0.00000 0.00000 1.08146 26 3PX 0.00000 -0.03076 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.03076 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05190 0.00000 29 4S -0.07788 0.00000 0.00000 0.00000 0.46395 30 4PX 0.00000 -0.00733 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.00733 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00649 0.00000 33 5XX -0.00495 0.00000 0.00000 0.00000 -0.01539 34 5YY -0.00495 0.00000 0.00000 0.00000 -0.01539 35 5ZZ -0.00526 0.00000 0.00000 0.00000 -0.01102 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 0.41557 27 3PY 0.00000 0.41557 28 3PZ 0.00000 0.00000 0.58986 29 4S 0.00000 0.00000 0.00000 0.38637 30 4PX 0.14171 0.00000 0.00000 0.00000 0.11312 31 4PY 0.00000 0.14171 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.11804 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 0.00168 0.00000 34 5YY 0.00000 0.00000 0.00000 0.00168 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.01768 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.11312 32 4PZ 0.00000 0.06285 33 5XX 0.00000 0.00000 0.00248 34 5YY 0.00000 0.00000 0.00083 0.00248 35 5ZZ 0.00000 0.00000 -0.00059 -0.00059 0.00746 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00559 38 5YZ 0.00000 0.00000 0.00559 Gross orbital populations: 1 1 1 P 1S 1.99863 2 2S 1.99078 3 2PX 1.98821 4 2PY 1.98821 5 2PZ 1.99010 6 3S 1.38152 7 3PX 0.63499 8 3PY 0.63499 9 3PZ 0.90009 10 4S 0.60912 11 4PX 0.36136 12 4PY 0.36136 13 4PZ 0.16916 14 5XX -0.02225 15 5YY -0.02225 16 5ZZ 0.00510 17 5XY 0.00000 18 5XZ 0.01544 19 5YZ 0.01544 20 2 P 1S 1.99863 21 2S 1.99078 22 2PX 1.98821 23 2PY 1.98821 24 2PZ 1.99010 25 3S 1.38152 26 3PX 0.63499 27 3PY 0.63499 28 3PZ 0.90009 29 4S 0.60912 30 4PX 0.36136 31 4PY 0.36136 32 4PZ 0.16916 33 5XX -0.02225 34 5YY -0.02225 35 5ZZ 0.00510 36 5XY 0.00000 37 5XZ 0.01544 38 5YZ 0.01544 Condensed to atoms (all electrons): 1 2 1 P 14.457705 0.542295 2 P 0.542295 14.457705 Mulliken charges: 1 1 P 0.000000 2 P 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.000000 2 P 0.000000 APT charges: 1 1 P 0.000000 2 P 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 0.000000 2 P 0.000000 Electronic spatial extent (au): = 154.8430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7270 YY= -25.7270 ZZ= -26.1440 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1390 YY= 0.1390 ZZ= -0.2780 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.6723 YYYY= -38.6723 ZZZZ= -184.5404 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.8908 XXZZ= -35.8637 YYZZ= -35.8637 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.251586203018D+01 E-N=-1.748441066001D+03 KE= 6.803391298258D+02 Symmetry AG KE= 2.802943576708D+02 Symmetry B1G KE= 1.026302603882D-33 Symmetry B2G KE= 2.943049985036D+01 Symmetry B3G KE= 2.943049985036D+01 Symmetry AU KE= 1.269213290963D-33 Symmetry B1U KE= 2.771166826728D+02 Symmetry B2U KE= 3.203354489070D+01 Symmetry B3U KE= 3.203354489070D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -77.106870 106.045197 2 (SGG)--O -77.106849 106.048259 3 (SGG)--O -6.580149 15.684557 4 (SGU)--O -6.579746 15.684733 5 (PIU)--O -4.741394 14.718533 6 (PIU)--O -4.741394 14.718533 7 (PIG)--O -4.741240 14.715250 8 (PIG)--O -4.741240 14.715250 9 (SGG)--O -4.739086 14.693857 10 (SGU)--O -4.737080 14.717660 11 (SGG)--O -0.688233 2.010570 12 (SGU)--O -0.467058 2.110752 13 (SGG)--O -0.297499 1.709935 14 (PIU)--O -0.287404 1.298239 15 (PIU)--O -0.287404 1.298239 16 (PIG)--V -0.100642 1.432673 17 (PIG)--V -0.100642 1.432673 18 (SGU)--V 0.060412 1.300915 19 (SGG)--V 0.172698 1.067045 20 (SGG)--V 0.251013 1.668395 21 (PIU)--V 0.283962 1.677292 22 (PIU)--V 0.283962 1.677292 23 (SGU)--V 0.315231 2.012152 24 (PIG)--V 0.350343 2.013555 25 (PIG)--V 0.350343 2.013555 26 (SGU)--V 0.476608 2.367230 27 (PIU)--V 0.511965 1.869553 28 (PIU)--V 0.511965 1.869553 29 (DLTG)--V 0.620080 1.870939 30 (DLTG)--V 0.620080 1.870939 31 (DLTU)--V 0.710668 1.982219 32 (DLTU)--V 0.710668 1.982219 33 (SGG)--V 0.743240 2.194289 34 (PIG)--V 0.924687 2.277707 35 (PIG)--V 0.924687 2.277707 36 (SGU)--V 1.298550 3.513238 37 (SGG)--V 3.358938 11.064719 38 (SGU)--V 3.466849 10.876242 Total kinetic energy from orbitals= 6.803391298258D+02 Exact polarizability: 21.857 0.000 21.857 0.000 0.000 66.043 Approx polarizability: 32.876 0.000 32.876 0.000 0.000 186.902 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: sb_p2_opt Storage needed: 4604 in NPA, 5913 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.39361 2 P 1 S Cor( 2S) 1.99958 -7.10598 3 P 1 S Val( 3S) 1.79175 -0.64396 4 P 1 S Ryd( 4S) 0.01740 0.31790 5 P 1 S Ryd( 5S) 0.00000 3.38391 6 P 1 px Cor( 2p) 1.99995 -4.74013 7 P 1 px Val( 3p) 0.99302 -0.18485 8 P 1 px Ryd( 4p) 0.00055 0.31534 9 P 1 py Cor( 2p) 1.99995 -4.74013 10 P 1 py Val( 3p) 0.99302 -0.18485 11 P 1 py Ryd( 4p) 0.00055 0.31534 12 P 1 pz Cor( 2p) 1.99970 -4.73480 13 P 1 pz Val( 3p) 1.18044 -0.17719 14 P 1 pz Ryd( 4p) 0.00497 0.29511 15 P 1 dxy Ryd( 3d) 0.00000 0.66537 16 P 1 dxz Ryd( 3d) 0.00647 0.70978 17 P 1 dyz Ryd( 3d) 0.00647 0.70978 18 P 1 dx2y2 Ryd( 3d) 0.00000 0.66537 19 P 1 dz2 Ryd( 3d) 0.00615 0.97909 20 P 2 S Cor( 1S) 2.00000 -76.39361 21 P 2 S Cor( 2S) 1.99958 -7.10598 22 P 2 S Val( 3S) 1.79175 -0.64396 23 P 2 S Ryd( 4S) 0.01740 0.31790 24 P 2 S Ryd( 5S) 0.00000 3.38391 25 P 2 px Cor( 2p) 1.99995 -4.74013 26 P 2 px Val( 3p) 0.99302 -0.18485 27 P 2 px Ryd( 4p) 0.00055 0.31534 28 P 2 py Cor( 2p) 1.99995 -4.74013 29 P 2 py Val( 3p) 0.99302 -0.18485 30 P 2 py Ryd( 4p) 0.00055 0.31534 31 P 2 pz Cor( 2p) 1.99970 -4.73480 32 P 2 pz Val( 3p) 1.18044 -0.17719 33 P 2 pz Ryd( 4p) 0.00497 0.29511 34 P 2 dxy Ryd( 3d) 0.00000 0.66537 35 P 2 dxz Ryd( 3d) 0.00647 0.70978 36 P 2 dyz Ryd( 3d) 0.00647 0.70978 37 P 2 dx2y2 Ryd( 3d) 0.00000 0.66537 38 P 2 dz2 Ryd( 3d) 0.00615 0.97909 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.00000 9.99919 4.95823 0.04258 15.00000 P 2 0.00000 9.99919 4.95823 0.04258 15.00000 ======================================================================= * Total * 0.00000 19.99838 9.91646 0.08517 30.00000 Natural Population -------------------------------------------------------- Core 19.99838 ( 99.9919% of 20) Valence 9.91646 ( 99.1646% of 10) Natural Minimal Basis 29.91483 ( 99.7161% of 30) Natural Rydberg Basis 0.08517 ( 0.2839% of 30) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.79)3p( 3.17)4S( 0.02)3d( 0.02)4p( 0.01) P 2 [core]3S( 1.79)3p( 3.17)4S( 0.02)3d( 0.02)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 29.99483 0.00517 10 3 0 2 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99838 ( 99.992% of 20) Valence Lewis 9.99645 ( 99.965% of 10) ================== ============================ Total Lewis 29.99483 ( 99.983% of 30) ----------------------------------------------------- Valence non-Lewis 0.00052 ( 0.002% of 30) Rydberg non-Lewis 0.00465 ( 0.015% of 30) ================== ============================ Total non-Lewis 0.00517 ( 0.017% of 30) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 -0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0804 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* P 2 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 -0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0804 0.0000 0.0000 0.0000 2. (2.00000) BD ( 2) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 -0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0804 0.0000 0.0000 ( 50.00%) 0.7071* P 2 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 -0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0804 0.0000 0.0000 3. (2.00000) BD ( 3) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 21.70%)p 3.58( 77.74%)d 0.03( 0.56%) 0.0000 0.0000 -0.4498 0.1211 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8797 0.0601 0.0000 0.0000 0.0000 0.0000 -0.0747 ( 50.00%) 0.7071* P 2 s( 21.70%)p 3.58( 77.74%)d 0.03( 0.56%) 0.0000 0.0000 -0.4498 0.1211 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8797 -0.0601 0.0000 0.0000 0.0000 0.0000 -0.0747 4. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99958) CR ( 2) P 1 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99995) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99995) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99970) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) P 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99958) CR ( 2) P 2 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99995) CR ( 3) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99995) CR ( 4) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99970) CR ( 5) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99823) LP ( 1) P 1 s( 79.63%)p 0.26( 20.34%)d 0.00( 0.02%) 0.0000 -0.0002 0.8918 0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.4510 -0.0067 0.0000 0.0000 0.0000 0.0000 -0.0155 15. (1.99823) LP ( 1) P 2 s( 79.63%)p 0.26( 20.34%)d 0.00( 0.02%) 0.0000 -0.0002 0.8918 0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.4510 0.0067 0.0000 0.0000 0.0000 0.0000 -0.0155 16. (0.00219) RY*( 1) P 1 s( 40.18%)p 1.49( 59.81%)d 0.00( 0.01%) 0.0000 0.0000 0.0435 0.6322 -0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1179 0.7643 0.0000 0.0000 0.0000 0.0000 -0.0117 17. (0.00011) RY*( 2) P 1 s( 10.60%)p 0.57( 6.09%)d 7.86( 83.31%) 0.0000 0.0000 -0.0177 0.3187 -0.0642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0412 -0.2433 0.0000 0.0000 0.0000 0.0000 0.9127 18. (0.00001) RY*( 3) P 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00001) RY*( 4) P 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 20. (0.00000) RY*( 5) P 1 s( 48.24%)p 0.75( 36.01%)d 0.33( 15.75%) 21. (0.00000) RY*( 6) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*( 7) P 1 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 23. (0.00000) RY*( 8) P 1 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 24. (0.00000) RY*( 9) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(10) P 1 s( 99.65%)p 0.00( 0.00%)d 0.00( 0.34%) 26. (0.00219) RY*( 1) P 2 s( 40.18%)p 1.49( 59.81%)d 0.00( 0.01%) 0.0000 0.0000 0.0435 0.6322 -0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1179 -0.7643 0.0000 0.0000 0.0000 0.0000 -0.0117 27. (0.00011) RY*( 2) P 2 s( 10.60%)p 0.57( 6.09%)d 7.86( 83.31%) 0.0000 0.0000 -0.0177 0.3187 -0.0642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0412 0.2433 0.0000 0.0000 0.0000 0.0000 0.9127 28. (0.00001) RY*( 3) P 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00001) RY*( 4) P 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) RY*( 5) P 2 s( 48.24%)p 0.75( 36.01%)d 0.33( 15.75%) 31. (0.00000) RY*( 6) P 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*( 7) P 2 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 33. (0.00000) RY*( 8) P 2 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 34. (0.00000) RY*( 9) P 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*(10) P 2 s( 99.65%)p 0.00( 0.00%)d 0.00( 0.34%) 36. (0.00007) BD*( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) ( 50.00%) -0.7071* P 2 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 37. (0.00007) BD*( 2) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) ( 50.00%) -0.7071* P 2 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 38. (0.00039) BD*( 3) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 21.70%)p 3.58( 77.74%)d 0.03( 0.56%) 0.0000 0.0000 -0.4498 0.1211 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8797 0.0601 0.0000 0.0000 0.0000 0.0000 -0.0747 ( 50.00%) -0.7071* P 2 s( 21.70%)p 3.58( 77.74%)d 0.03( 0.56%) 0.0000 0.0000 -0.4498 0.1211 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8797 -0.0601 0.0000 0.0000 0.0000 0.0000 -0.0747 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) P 1 - P 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) P 1 - P 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. CR ( 2) P 1 / 26. RY*( 1) P 2 2.49 7.41 0.121 8. CR ( 5) P 1 / 38. BD*( 3) P 1 - P 2 0.57 4.98 0.048 10. CR ( 2) P 2 / 16. RY*( 1) P 1 2.49 7.41 0.121 13. CR ( 5) P 2 / 38. BD*( 3) P 1 - P 2 0.57 4.98 0.048 14. LP ( 1) P 1 / 26. RY*( 1) P 2 2.07 0.89 0.038 15. LP ( 1) P 2 / 16. RY*( 1) P 1 2.07 0.89 0.038 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (P2) 1. BD ( 1) P 1 - P 2 2.00000 -0.28954 2. BD ( 2) P 1 - P 2 2.00000 -0.28954 3. BD ( 3) P 1 - P 2 2.00000 -0.63632 4. CR ( 1) P 1 2.00000 -76.39360 5. CR ( 2) P 1 1.99958 -7.10632 26(v) 6. CR ( 3) P 1 1.99995 -4.74013 7. CR ( 4) P 1 1.99995 -4.74013 8. CR ( 5) P 1 1.99970 -4.73479 38(g) 9. CR ( 1) P 2 2.00000 -76.39360 10. CR ( 2) P 2 1.99958 -7.10632 16(v) 11. CR ( 3) P 2 1.99995 -4.74013 12. CR ( 4) P 2 1.99995 -4.74013 13. CR ( 5) P 2 1.99970 -4.73479 38(g) 14. LP ( 1) P 1 1.99823 -0.59467 26(v) 15. LP ( 1) P 2 1.99823 -0.59467 16(v) 16. RY*( 1) P 1 0.00219 0.30031 17. RY*( 2) P 1 0.00011 0.90206 18. RY*( 3) P 1 0.00001 0.31704 19. RY*( 4) P 1 0.00001 0.31704 20. RY*( 5) P 1 0.00000 0.37786 21. RY*( 6) P 1 0.00000 0.66537 22. RY*( 7) P 1 0.00000 0.70503 23. RY*( 8) P 1 0.00000 0.70503 24. RY*( 9) P 1 0.00000 0.66537 25. RY*( 10) P 1 0.00000 3.36484 26. RY*( 1) P 2 0.00219 0.30031 27. RY*( 2) P 2 0.00011 0.90206 28. RY*( 3) P 2 0.00001 0.31704 29. RY*( 4) P 2 0.00001 0.31704 30. RY*( 5) P 2 0.00000 0.37786 31. RY*( 6) P 2 0.00000 0.66537 32. RY*( 7) P 2 0.00000 0.70503 33. RY*( 8) P 2 0.00000 0.70503 34. RY*( 9) P 2 0.00000 0.66537 35. RY*( 10) P 2 0.00000 3.36484 36. BD*( 1) P 1 - P 2 0.00007 -0.07406 37. BD*( 2) P 1 - P 2 0.00007 -0.07406 38. BD*( 3) P 1 - P 2 0.00039 0.24593 ------------------------------- Total Lewis 29.99483 ( 99.9828%) Valence non-Lewis 0.00052 ( 0.0017%) Rydberg non-Lewis 0.00465 ( 0.0155%) ------------------------------- Total unit 1 30.00000 (100.0000%) Charge unit 1 0.00000 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 --- -0.0057 -0.0055 -0.0054 7.2981 7.2981 797.5317 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 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 SGG Frequencies -- 797.5317 Red. masses -- 30.9738 Frc consts -- 11.6075 IR Inten -- 0.0000 Atom AN X Y Z 1 15 0.00 0.00 0.71 2 15 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 15 and mass 30.97376 Molecular mass: 61.94753 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 200.60815 200.60815 X 0.00000 0.98052 0.19642 Y 0.00000 -0.19642 0.98052 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.43176 Rotational constant (GHZ): 8.996350 Zero-point vibrational energy 4770.3 (Joules/Mol) 1.14013 (Kcal/Mol) Vibrational temperatures: 1147.47 (Kelvin) Zero-point correction= 0.001817 (Hartree/Particle) Thermal correction to Energy= 0.004256 Thermal correction to Enthalpy= 0.005201 Thermal correction to Gibbs Free Energy= -0.019554 Sum of electronic and zero-point Energies= -682.687128 Sum of electronic and thermal Energies= -682.684689 Sum of electronic and thermal Enthalpies= -682.683745 Sum of electronic and thermal Free Energies= -682.708500 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.671 5.623 52.101 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.291 Rotational 0.592 1.987 13.601 Vibrational 1.190 0.655 0.209 Q Log10(Q) Ln(Q) Total Bot 0.986944D+09 8.994293 20.710124 Total V=0 0.676101D+10 9.830012 22.634439 Vib (Bot) 0.149154D+00 -0.826365 -1.902775 Vib (V=0) 0.102177D+01 0.009354 0.021539 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.191642D+08 7.282491 16.768556 Rotational 0.345276D+03 2.538166 5.844344 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000084936 -0.000003693 0.000000000 2 15 -0.000084936 0.000003693 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084936 RMS 0.000049084 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085016 RMS 0.000085016 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 R1 0.37278 ITU= 0 Eigenvalues --- 0.37278 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.33D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.59909 -0.00009 0.00000 -0.00023 -0.00023 3.59886 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.000114 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-9.694477D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9046 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-107|Freq|RB3LYP|6-31G(d,p)|P2|SB6014|17-Mar -2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq||sb_p2_opt||0,1|P,-2.5115749502,0.1396443891,0.|P,-0.6088179 598,0.0569158009,0.||Version=EM64W-G09RevD.01|State=1-SGG|HF=-682.6889 454|RMSD=0.000e+000|RMSF=4.908e-005|ZeroPoint=0.0018169|Thermal=0.0042 565|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.|Polar=65.9598408,-1.91751,21.9404923,0.,0.,21.8571222| PG=D*H [C*(P1.P1)]|NImag=0||0.37207562,-0.01617585,0.00073451,0.,0.,0. 00003122,-0.37207562,0.01617585,0.,0.37207562,0.01617585,-0.00073451,0 .,-0.01617585,0.00073451,0.,0.,-0.00003122,0.,0.,0.00003122||-0.000084 94,0.00000369,0.,0.00008494,-0.00000369,0.|||@ BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 17 12:36:58 2016.