Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2488. 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 03-Mar-2016 ****************************************** %chk=H:\year1\1styearlab\lulu_n2_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nob) ---------------------------------------------------------------------- 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=3,22=-1,28=1,31=4/1; 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=2,22=-1,28=1,31=4/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.67 N 0. 0. -0.67 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.34 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 7 0 0.000000 0.000000 0.670000 2 7 0 0.000000 0.000000 -0.670000 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] 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 7 0 0.000000 0.000000 0.670000 2 7 0 0.000000 0.000000 -0.670000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 40.1989039 40.1989039 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 19.3505098664 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= 30 RedAO= T EigKep= 1.51D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=995001. 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) = -109.431240604 A.U. after 9 cycles NFock= 9 Conv=0.12D-08 -V/T= 2.0165 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Natural Orbital Coefficients: 1 2 3 4 5 Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000 1 1 N 1S 0.00000 0.00250 -0.37868 0.57143 0.64509 2 2S 0.00000 -0.01969 0.34661 0.10268 0.06065 3 2PX 0.44723 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.44650 0.02127 0.00191 0.00204 5 2PZ 0.00000 0.00976 -0.03724 0.36496 -0.19494 6 3S 0.00000 -0.01413 0.31916 0.23000 -0.02586 7 3PX 0.27226 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.27181 0.01295 0.00116 0.00124 9 3PZ 0.00000 0.00215 0.01942 0.17282 -0.09454 10 4XX 0.00000 0.00064 -0.00773 -0.00428 -0.00694 11 4YY 0.00000 0.00064 -0.00773 -0.00428 -0.00694 12 4ZZ 0.00000 -0.00106 0.01107 -0.02815 0.00566 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03143 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.03138 -0.00149 -0.00013 -0.00014 16 2 N 1S 0.00000 0.00180 -0.42537 0.08894 -0.54641 17 2S 0.00000 -0.01966 0.30375 0.07543 -0.09225 18 2PX 0.44723 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.44650 0.02127 0.00191 0.00204 20 2PZ 0.00000 -0.00978 0.05400 -0.36098 0.23963 21 3S 0.00000 -0.01406 0.26271 0.21299 -0.18448 22 3PX 0.27226 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.27181 0.01295 0.00116 0.00124 24 3PZ 0.00000 -0.00216 -0.01553 -0.17197 0.10474 25 4XX 0.00000 0.00064 -0.00679 -0.00028 0.00412 26 4YY 0.00000 0.00064 -0.00679 -0.00028 0.00412 27 4ZZ 0.00000 -0.00106 0.01447 -0.02386 0.02262 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03143 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.03138 0.00149 0.00013 0.00014 6 7 8 9 10 Eigenvalues -- 1.00000 1.00000 0.00000 0.00000 0.00000 1 1 N 1S 0.29514 -0.25494 -0.00528 -0.07242 -0.09051 2 2S 0.12367 0.34191 0.03045 0.36586 0.41200 3 2PX 0.00000 0.00000 -0.27304 0.07651 -0.27165 4 2PY 0.01383 -0.00179 0.00555 0.20543 0.11479 5 2PZ -0.25535 0.18666 -0.00488 -0.47062 0.00908 6 3S 0.00199 0.49995 -0.00371 0.62147 0.25232 7 3PX 0.00000 0.00000 0.39916 0.03994 0.92453 8 3PY 0.00842 -0.00109 -0.00660 -0.15531 -0.17573 9 3PZ -0.10301 0.04893 0.01929 -0.53636 0.30389 10 4XX -0.00732 -0.00219 -0.01619 -0.59384 -0.36300 11 4YY -0.00732 -0.00219 -0.01619 -0.16069 -0.35696 12 4ZZ 0.01659 -0.02849 -0.02108 0.72908 -0.38359 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.51537 0.37622 -0.23094 15 4YZ -0.00097 0.00013 -0.00732 0.09800 -0.22595 16 2 N 1S 0.69736 0.25389 0.00047 0.03038 -0.02897 17 2S 0.12152 -0.38122 -0.00574 -0.23927 0.10271 18 2PX 0.00000 0.00000 -0.34012 -0.07787 0.40381 19 2PY 0.01383 -0.00179 0.00546 0.19364 0.13500 20 2PZ 0.26215 0.11519 0.00681 -0.44951 0.31036 21 3S -0.01773 -0.50661 0.01955 -0.44070 0.26621 22 3PX 0.00000 0.00000 0.39301 -0.04123 -1.03399 23 3PY 0.00842 -0.00109 -0.00668 -0.16723 -0.15020 24 3PZ 0.10465 0.02124 0.00504 -0.56613 -0.05169 25 4XX -0.01032 0.00388 0.00056 0.40870 -0.04470 26 4YY -0.01032 0.00388 0.00056 -0.02394 -0.04912 27 4ZZ 0.01486 0.02287 0.00480 -0.78624 -0.04433 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.53749 0.38771 -0.28259 30 4YZ 0.00097 -0.00013 0.00734 -0.09434 0.21752 11 12 13 14 15 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.08440 -0.01817 0.08470 -0.05012 0.18508 2 2S -0.29112 -0.32055 -0.13887 1.11045 -0.97108 3 2PX 0.11505 -0.05687 -0.08223 0.02303 -0.12335 4 2PY 0.07655 0.13808 -0.14081 -0.06413 0.00520 5 2PZ 0.56132 -0.05079 -0.23272 0.41685 0.12465 6 3S 1.89994 0.91118 -0.86664 -0.77677 0.16974 7 3PX 0.01034 0.01071 0.51616 -0.04115 0.28754 8 3PY -0.02454 -0.11690 0.16668 0.03427 0.24786 9 3PZ -0.48373 -0.39155 0.31530 -0.51209 -0.62332 10 4XX -0.54465 -0.44490 0.67088 0.00010 0.23565 11 4YY -0.41480 0.18988 0.13193 0.01387 0.37762 12 4ZZ -0.58218 0.11886 0.21349 0.10506 1.30642 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.22925 -0.17243 0.15753 0.00593 -0.27853 15 4YZ 0.27334 -0.03991 0.20491 0.01024 0.20200 16 2 N 1S 0.06348 -0.04961 0.00030 -0.05062 0.06224 17 2S 0.17834 1.00913 0.36672 0.69245 -0.41709 18 2PX -0.15988 0.06236 0.08179 -0.02312 0.22768 19 2PY 0.08993 0.11880 -0.13178 -0.03638 -0.19631 20 2PZ 0.60147 -0.48548 -0.43651 0.28554 -0.07646 21 3S -1.58134 -1.54709 -0.19401 -0.70086 -0.56875 22 3PX 0.02429 -0.01361 -0.51443 0.04050 -0.36632 23 3PY -0.00601 -0.13677 0.17294 0.06412 -0.00267 24 3PZ -0.53192 0.10206 0.52065 -0.49702 -0.59707 25 4XX 0.38548 0.26479 -0.19295 -0.06574 0.15214 26 4YY 0.26133 -0.37947 0.33218 -0.10797 0.05307 27 4ZZ 0.56597 0.07480 0.06372 -0.02058 0.03029 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.25813 -0.18204 0.15148 0.00925 -0.35398 30 4YZ -0.27974 0.04563 -0.20611 -0.01929 -0.11838 16 17 18 19 20 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S 0.02503 -0.00432 0.00000 0.00000 0.00014 2 2S 0.03300 0.00957 0.00000 0.00000 -0.00063 3 2PX 0.01565 0.00003 0.00000 0.00000 -0.00006 4 2PY 0.18433 -0.70066 0.00000 0.00000 -0.25515 5 2PZ 0.07429 0.01373 0.00000 0.00000 0.00011 6 3S -0.65092 -0.05095 0.00000 0.00000 0.00026 7 3PX -0.02905 -0.00122 0.00000 0.00000 0.00027 8 3PY 0.47438 0.67117 0.00000 0.00000 0.86249 9 3PZ 0.48706 0.04613 0.00000 0.00000 -0.00081 10 4XX 0.04021 -0.07190 0.00000 0.00000 0.00033 11 4YY 0.13754 0.00539 0.00000 0.00000 0.00062 12 4ZZ -0.13937 0.00533 0.00000 0.00000 0.00069 13 4XY 0.00000 0.00000 0.67235 0.74424 0.00000 14 4XZ 0.26619 0.01007 0.00000 0.00000 -0.00005 15 4YZ -0.10145 0.39319 0.00000 0.00000 -0.79217 16 2 N 1S 0.02127 -0.00233 0.00000 0.00000 0.00008 17 2S -0.12040 -0.03147 0.00000 0.00000 -0.00030 18 2PX -0.14823 -0.01611 0.00000 0.00000 0.00020 19 2PY -0.45902 0.69516 0.00000 0.00000 0.25514 20 2PZ 0.08754 -0.01739 0.00000 0.00000 0.00003 21 3S 0.40945 0.10062 0.00000 0.00000 -0.00084 22 3PX 0.13307 0.01384 0.00000 0.00000 -0.00038 23 3PY -0.32566 -0.67085 0.00000 0.00000 -0.86242 24 3PZ 0.40135 0.06929 0.00000 0.00000 -0.00083 25 4XX 0.06276 -0.08888 0.00000 0.00000 0.00006 26 4YY -0.03828 0.01019 0.00000 0.00000 0.00020 27 4ZZ 0.41253 0.06402 0.00000 0.00000 0.00008 28 4XY 0.00000 0.00000 0.69031 -0.72761 0.00000 29 4XZ 0.34434 0.01951 0.00000 0.00000 -0.00014 30 4YZ 0.36414 0.41460 0.00000 0.00000 -0.79243 21 22 23 24 25 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S 0.00905 -0.03086 -0.01500 0.17481 -0.12553 2 2S -0.03553 0.03668 0.07989 -0.46630 0.69448 3 2PX 0.00148 -0.01141 0.46755 -0.04185 0.08211 4 2PY -0.02328 -0.14460 -0.03091 -0.28939 0.19238 5 2PZ -0.03444 0.16879 0.02349 -0.45721 -0.47464 6 3S 0.13398 -0.59833 -0.12038 -0.19099 0.16862 7 3PX -0.00093 0.01219 -0.61043 -0.05539 -0.24202 8 3PY 0.09848 -0.23252 -0.00063 -0.05103 0.05450 9 3PZ -0.09628 0.49015 0.20134 0.51121 0.77776 10 4XX 0.62536 -0.13651 -0.04840 0.44714 -0.35353 11 4YY -0.50260 -0.49582 -0.05750 0.65046 -0.83461 12 4ZZ -0.00324 0.12012 -0.13508 0.48562 -0.10269 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.02684 0.11611 0.54346 0.10702 -0.24268 15 4YZ 0.07715 -0.22597 -0.03006 -0.21041 0.15558 16 2 N 1S 0.00466 -0.00780 0.04238 0.13531 0.02584 17 2S 0.05585 -0.42014 -0.15496 0.08006 0.14036 18 2PX 0.04184 -0.19748 0.68369 -0.07074 -0.08546 19 2PY 0.03881 0.06916 -0.01125 -0.02353 -0.00161 20 2PZ 0.03716 -0.18541 0.01597 0.35615 0.00735 21 3S -0.20140 1.04199 -0.00840 -1.07975 -0.05332 22 3PX -0.03313 0.15213 -0.30523 0.14566 0.24184 23 3PY -0.10026 0.24191 0.02811 0.26722 -0.17677 24 3PZ -0.15090 0.73127 0.15644 -0.71550 0.05589 25 4XX 0.67341 -0.35434 0.07346 0.74953 -0.05525 26 4YY -0.50844 -0.44443 0.08708 0.55236 0.43292 27 4ZZ -0.14600 0.79881 0.35461 0.07350 -0.01601 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.05208 0.23736 -0.07877 0.16458 -0.22795 30 4YZ 0.02067 0.04489 0.02023 0.10734 -0.08147 26 27 28 29 30 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S 0.01614 0.01205 0.04514 -0.05740 -0.28158 2 2S 0.40262 -0.09922 -0.79225 0.24907 0.05068 3 2PX -0.02802 0.01855 -0.08453 -0.87366 0.01098 4 2PY -0.33298 -0.27484 0.16908 -0.00320 -0.37399 5 2PZ 0.31003 -0.27309 0.16654 0.00599 -0.08650 6 3S -2.06809 -0.18152 1.94817 0.09519 4.70252 7 3PX -0.00752 -0.05608 -0.15805 0.22498 0.06092 8 3PY 0.19163 0.25157 -0.20456 0.03942 0.30433 9 3PZ 0.98857 0.42307 -1.50185 0.11011 -2.39669 10 4XX -0.17696 -0.15917 0.23433 -0.18238 -0.93660 11 4YY -0.10186 -0.05675 -0.39122 -0.13468 -0.95063 12 4ZZ 0.15201 0.23030 0.81218 -0.28872 -0.35084 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.04661 0.12514 0.20374 0.22377 -0.08122 15 4YZ -0.09987 0.03622 -0.20918 0.10527 -0.08495 16 2 N 1S -0.02411 -0.34868 -0.04293 0.03202 0.19255 17 2S -0.50765 1.17769 0.65782 -0.14175 0.11345 18 2PX 0.02474 0.04596 0.05678 0.51991 -0.00681 19 2PY -0.24621 -0.27124 0.17414 -0.01673 -0.35546 20 2PZ -0.23022 0.09812 -0.15434 0.05085 -0.15874 21 3S 1.85408 1.72187 -2.04651 0.00199 -4.27873 22 3PX 0.01116 0.00631 0.18340 0.07015 -0.06478 23 3PY 0.30214 0.26487 -0.20105 0.02404 0.32680 24 3PZ 1.76116 0.06128 -1.07326 0.05142 -2.25111 25 4XX 0.25000 -1.06919 -0.23428 0.08269 0.60804 26 4YY 0.17112 -1.17638 0.39054 0.03516 0.62124 27 4ZZ -0.16799 -1.23920 -0.70018 0.23192 0.10888 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.04948 0.08325 0.20382 0.35236 -0.08101 30 4YZ 0.06266 -0.04191 0.20827 -0.10040 0.07764 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07636 2 2S -0.16835 0.53390 3 2PX 0.00000 0.00000 0.40003 4 2PY 0.00000 0.00000 0.00000 0.40003 5 2PZ -0.05206 0.08959 0.00000 0.00000 0.54546 6 3S -0.26604 0.60827 0.00000 0.00000 0.33955 7 3PX 0.00000 0.00000 0.24353 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.24353 0.00000 9 3PZ -0.02491 0.04538 0.00000 0.00000 0.23248 10 4XX -0.01119 -0.01041 0.00000 0.00000 0.00309 11 4YY -0.01119 -0.01041 0.00000 0.00000 0.00309 12 4ZZ -0.00893 -0.01276 0.00000 0.00000 -0.04271 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02812 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02812 0.00000 16 2 N 1S 0.00104 0.00315 0.00000 0.00000 0.04832 17 2S 0.00315 -0.01499 0.00000 0.00000 -0.13636 18 2PX 0.00000 0.00000 0.40003 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.40003 0.00000 20 2PZ -0.04832 0.13636 0.00000 0.00000 -0.45200 21 3S 0.05423 -0.14679 0.00000 0.00000 0.02748 22 3PX 0.00000 0.00000 0.24353 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.24353 0.00000 24 3PZ 0.00128 0.00711 0.00000 0.00000 -0.21076 25 4XX 0.00207 -0.00419 0.00000 0.00000 0.00543 26 4YY 0.00207 -0.00419 0.00000 0.00000 0.00543 27 4ZZ -0.01194 0.02723 0.00000 0.00000 -0.02639 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02812 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02812 0.00000 6 7 8 9 10 6 3S 0.81117 7 3PX 0.00000 0.14825 8 3PY 0.00000 0.00000 0.14825 9 3PZ 0.14523 0.00000 0.00000 0.10439 10 4XX -0.00878 0.00000 0.00000 0.00083 0.00037 11 4YY -0.00878 0.00000 0.00000 0.00083 0.00037 12 4ZZ -0.03457 0.00000 0.00000 -0.01658 -0.00013 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01712 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01712 0.00000 0.00000 16 2 N 1S 0.05423 0.00000 0.00000 -0.00128 0.00207 17 2S -0.14679 0.00000 0.00000 -0.00711 -0.00419 18 2PX 0.00000 0.24353 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.24353 0.00000 0.00000 20 2PZ -0.02748 0.00000 0.00000 -0.21076 -0.00543 21 3S -0.23103 0.00000 0.00000 0.07273 -0.00086 22 3PX 0.00000 0.14825 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.14825 0.00000 0.00000 24 3PZ -0.07273 0.00000 0.00000 -0.09934 -0.00137 25 4XX -0.00086 0.00000 0.00000 0.00137 0.00019 26 4YY -0.00086 0.00000 0.00000 0.00137 0.00019 27 4ZZ 0.02004 0.00000 0.00000 -0.01279 -0.00065 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01712 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01712 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00037 12 4ZZ -0.00013 0.00407 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00198 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00198 16 2 N 1S 0.00207 -0.01194 0.00000 0.00000 0.00000 17 2S -0.00419 0.02723 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.02812 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.02812 20 2PZ -0.00543 0.02639 0.00000 0.00000 0.00000 21 3S -0.00086 0.02004 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01712 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01712 24 3PZ -0.00137 0.01279 0.00000 0.00000 0.00000 25 4XX 0.00019 -0.00065 0.00000 0.00000 0.00000 26 4YY 0.00019 -0.00065 0.00000 0.00000 0.00000 27 4ZZ -0.00065 0.00111 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00198 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00198 16 17 18 19 20 16 2 N 1S 2.07636 17 2S -0.16835 0.53390 18 2PX 0.00000 0.00000 0.40003 19 2PY 0.00000 0.00000 0.00000 0.40003 20 2PZ 0.05206 -0.08959 0.00000 0.00000 0.54546 21 3S -0.26604 0.60827 0.00000 0.00000 -0.33955 22 3PX 0.00000 0.00000 0.24353 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.24353 0.00000 24 3PZ 0.02491 -0.04538 0.00000 0.00000 0.23248 25 4XX -0.01119 -0.01041 0.00000 0.00000 -0.00309 26 4YY -0.01119 -0.01041 0.00000 0.00000 -0.00309 27 4ZZ -0.00893 -0.01276 0.00000 0.00000 0.04271 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02812 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02812 0.00000 21 22 23 24 25 21 3S 0.81117 22 3PX 0.00000 0.14825 23 3PY 0.00000 0.00000 0.14825 24 3PZ -0.14523 0.00000 0.00000 0.10439 25 4XX -0.00878 0.00000 0.00000 -0.00083 0.00037 26 4YY -0.00878 0.00000 0.00000 -0.00083 0.00037 27 4ZZ -0.03457 0.00000 0.00000 0.01658 -0.00013 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01712 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01712 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00037 27 4ZZ -0.00013 0.00407 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00198 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00198 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07636 2 2S -0.03741 0.53390 3 2PX 0.00000 0.00000 0.40003 4 2PY 0.00000 0.00000 0.00000 0.40003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54546 6 3S -0.04572 0.47172 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12646 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12646 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12072 10 4XX -0.00056 -0.00662 0.00000 0.00000 0.00000 11 4YY -0.00056 -0.00662 0.00000 0.00000 0.00000 12 4ZZ -0.00045 -0.00812 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00002 0.00000 0.00000 -0.00069 17 2S 0.00002 -0.00155 0.00000 0.00000 0.02209 18 2PX 0.00000 0.00000 0.02109 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.02109 0.00000 20 2PZ -0.00069 0.02209 0.00000 0.00000 0.10252 21 3S 0.00250 -0.03993 0.00000 0.00000 -0.00560 22 3PX 0.00000 0.00000 0.04254 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.04254 0.00000 24 3PZ 0.00013 0.00348 0.00000 0.00000 0.04326 25 4XX 0.00000 -0.00022 0.00000 0.00000 -0.00044 26 4YY 0.00000 -0.00022 0.00000 0.00000 -0.00044 27 4ZZ -0.00048 0.00807 0.00000 0.00000 0.00960 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00413 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00413 0.00000 6 7 8 9 10 6 3S 0.81117 7 3PX 0.00000 0.14825 8 3PY 0.00000 0.00000 0.14825 9 3PZ 0.00000 0.00000 0.00000 0.10439 10 4XX -0.00589 0.00000 0.00000 0.00000 0.00037 11 4YY -0.00589 0.00000 0.00000 0.00000 0.00012 12 4ZZ -0.02317 0.00000 0.00000 0.00000 -0.00004 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00250 0.00000 0.00000 0.00013 0.00000 17 2S -0.03993 0.00000 0.00000 0.00348 -0.00022 18 2PX 0.00000 0.04254 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.04254 0.00000 0.00000 20 2PZ -0.00560 0.00000 0.00000 0.04326 -0.00044 21 3S -0.11707 0.00000 0.00000 -0.04297 -0.00020 22 3PX 0.00000 0.07512 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.07512 0.00000 0.00000 24 3PZ -0.04297 0.00000 0.00000 0.01810 -0.00058 25 4XX -0.00020 0.00000 0.00000 -0.00058 0.00001 26 4YY -0.00020 0.00000 0.00000 -0.00058 0.00000 27 4ZZ 0.00720 0.00000 0.00000 0.00561 -0.00010 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00331 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00331 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00037 12 4ZZ -0.00004 0.00407 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00198 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00198 16 2 N 1S 0.00000 -0.00048 0.00000 0.00000 0.00000 17 2S -0.00022 0.00807 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00413 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00413 20 2PZ -0.00044 0.00960 0.00000 0.00000 0.00000 21 3S -0.00020 0.00720 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00331 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00331 24 3PZ -0.00058 0.00561 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 26 4YY 0.00001 -0.00010 0.00000 0.00000 0.00000 27 4ZZ -0.00010 0.00054 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00063 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 16 17 18 19 20 16 2 N 1S 2.07636 17 2S -0.03741 0.53390 18 2PX 0.00000 0.00000 0.40003 19 2PY 0.00000 0.00000 0.00000 0.40003 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54546 21 3S -0.04572 0.47172 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.12646 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.12646 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12072 25 4XX -0.00056 -0.00662 0.00000 0.00000 0.00000 26 4YY -0.00056 -0.00662 0.00000 0.00000 0.00000 27 4ZZ -0.00045 -0.00812 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.81117 22 3PX 0.00000 0.14825 23 3PY 0.00000 0.00000 0.14825 24 3PZ 0.00000 0.00000 0.00000 0.10439 25 4XX -0.00589 0.00000 0.00000 0.00000 0.00037 26 4YY -0.00589 0.00000 0.00000 0.00000 0.00012 27 4ZZ -0.02317 0.00000 0.00000 0.00000 -0.00004 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00037 27 4ZZ -0.00004 0.00407 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00198 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00198 Gross orbital populations: 1 1 1 N 1S 1.99313 2 2S 0.93858 3 2PX 0.59426 4 2PY 0.59426 5 2PZ 0.83647 6 3S 1.00597 7 3PX 0.39569 8 3PY 0.39569 9 3PZ 0.25157 10 4XX -0.01415 11 4YY -0.01415 12 4ZZ 0.00257 13 4XY 0.00000 14 4XZ 0.01005 15 4YZ 0.01005 16 2 N 1S 1.99313 17 2S 0.93858 18 2PX 0.59426 19 2PY 0.59426 20 2PZ 0.83647 21 3S 1.00597 22 3PX 0.39569 23 3PY 0.39569 24 3PZ 0.25157 25 4XX -0.01415 26 4YY -0.01415 27 4ZZ 0.00257 28 4XY 0.00000 29 4XZ 0.01005 30 4YZ 0.01005 Condensed to atoms (all electrons): 1 2 1 N 6.585369 0.414631 2 N 0.414631 6.585369 Mulliken charges: 1 1 N 0.000000 2 N 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 Electronic spatial extent (au): = 46.8745 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= -10.6260 YY= -10.6260 ZZ= -11.6096 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3278 YY= 0.3278 ZZ= -0.6557 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= -8.8935 YYYY= -8.8935 ZZZZ= -40.0761 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.9645 XXZZ= -7.7849 YYZZ= -7.7849 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.935050986635D+01 E-N=-2.937624805597D+02 KE= 1.076568458851D+02 Symmetry AG KE= 5.227896190500D+01 Symmetry B1G KE= 6.477409261245D-35 Symmetry B2G KE= 3.038891543233D-32 Symmetry B3G KE= 2.922827329943D-32 Symmetry AU KE= 1.897205033833D-34 Symmetry B1U KE= 4.885919321249D+01 Symmetry B2U KE= 3.259345383830D+00 Symmetry B3U KE= 3.259345383830D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.491978 21.972711 2 (SGU)--O -14.491637 21.975438 3 (SGG)--O -0.995183 2.165269 4 (SGU)--O -0.612397 2.454159 5 (SGG)--O -0.415779 2.001501 6 (PIU)--O -0.402033 1.629673 7 (PIU)--O -0.402033 1.629673 8 (PIG)--V -0.112763 2.091835 9 (PIG)--V -0.112763 2.091835 10 (SGU)--V 0.231621 2.719282 11 (SGU)--V 0.618671 2.705368 12 (SGG)--V 0.624345 1.812677 13 (PIU)--V 0.632387 2.601689 14 (PIU)--V 0.632387 2.601689 15 (SGG)--V 0.665956 2.012098 16 (PIG)--V 0.725282 2.556370 17 (PIG)--V 0.725282 2.556370 18 (SGU)--V 1.090687 2.157251 19 (PIU)--V 1.415234 2.653587 20 (PIU)--V 1.415234 2.653587 21 (DLTG)--V 1.529319 2.653426 22 (DLTG)--V 1.529319 2.653426 23 (DLTU)--V 1.818908 2.971005 24 (DLTU)--V 1.818908 2.971005 25 (SGG)--V 2.098132 3.688890 26 (PIG)--V 2.351688 3.592643 27 (PIG)--V 2.351688 3.592643 28 (SGU)--V 2.644265 4.473641 29 (SGG)--V 3.211496 8.901286 30 (SGU)--V 3.499498 9.139171 Total kinetic energy from orbitals= 1.076568458851D+02 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 7 0.000000000 0.000000000 -0.316516025 2 7 0.000000000 0.000000000 0.316516025 ------------------------------------------------------------------- Cartesian Forces: Max 0.316516025 RMS 0.182740612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.316516025 RMS 0.316516025 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 0.57205 ITU= 0 Eigenvalues --- 0.57205 RFO step: Lambda=-1.40581080D-01 EMin= 5.72049627D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 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 9.18D-18 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53223 -0.31652 0.00000 -0.30000 -0.30000 2.23223 Item Value Threshold Converged? Maximum Force 0.316516 0.000450 NO RMS Force 0.316516 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-6.921257D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.590623 2 7 0 0.000000 0.000000 -0.590623 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] 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 7 0 0.000000 0.000000 0.590623 2 7 0 0.000000 0.000000 -0.590623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 51.7300014 51.7300014 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 21.9511133486 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= 30 RedAO= T EigKep= 8.63D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "H:\year1\1styearlab\lulu_n2_opt.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) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=995001. 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) = -109.510401517 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0130 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 7 0.000000000 0.000000000 -0.175117651 2 7 0.000000000 0.000000000 0.175117651 ------------------------------------------------------------------- Cartesian Forces: Max 0.175117651 RMS 0.101104223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.175117651 RMS 0.175117651 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= -7.92D-02 DEPred=-6.92D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.14D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.47133 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.47133 RFO step: Lambda= 0.00000000D+00 EMin= 4.71327915D-01 Quartic linear search produced a step of 0.50298. Iteration 1 RMS(Cart)= 0.10669879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.62D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23223 -0.17512 -0.15089 0.00000 -0.15089 2.08134 Item Value Threshold Converged? Maximum Force 0.175118 0.000450 NO RMS Force 0.175118 0.000300 NO Maximum Displacement 0.075447 0.001800 NO RMS Displacement 0.106699 0.001200 NO Predicted change in Energy=-2.105846D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.550698 2 7 0 0.000000 0.000000 -0.550698 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] 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 7 0 0.000000 0.000000 0.550698 2 7 0 0.000000 0.000000 -0.550698 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.5026429 59.5026429 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.5425464234 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= 30 RedAO= T EigKep= 6.23D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "H:\year1\1styearlab\lulu_n2_opt.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) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=995001. 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) = -109.524080163 A.U. after 9 cycles NFock= 9 Conv=0.23D-09 -V/T= 2.0095 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 7 0.000000000 0.000000000 0.012582144 2 7 0.000000000 0.000000000 -0.012582144 ------------------------------------------------------------------- Cartesian Forces: Max 0.012582144 RMS 0.007264304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012582144 RMS 0.012582144 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 DE= -1.37D-02 DEPred=-2.11D-02 R= 6.50D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 8.4853D-01 4.5268D-01 Trust test= 6.50D-01 RLast= 1.51D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 1.24391 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.24391 RFO step: Lambda= 0.00000000D+00 EMin= 1.24391105D+00 Quartic linear search produced a step of -0.05167. Iteration 1 RMS(Cart)= 0.00551343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.39D-19 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08134 0.01258 0.00780 0.00000 0.00780 2.08914 Item Value Threshold Converged? Maximum Force 0.012582 0.000450 NO RMS Force 0.012582 0.000300 NO Maximum Displacement 0.003899 0.001800 NO RMS Displacement 0.005513 0.001200 NO Predicted change in Energy=-6.029277D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552761 2 7 0 0.000000 0.000000 -0.552761 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] 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 7 0 0.000000 0.000000 0.552761 2 7 0 0.000000 0.000000 -0.552761 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0593150 59.0593150 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.4546798975 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= 30 RedAO= T EigKep= 6.34D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "H:\year1\1styearlab\lulu_n2_opt.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) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. 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) = -109.524128674 A.U. after 6 cycles NFock= 6 Conv=0.15D-08 -V/T= 2.0097 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 7 0.000000000 0.000000000 -0.000076646 2 7 0.000000000 0.000000000 0.000076646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076646 RMS 0.000044252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000076646 RMS 0.000076646 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -4.85D-05 DEPred=-6.03D-05 R= 8.05D-01 TightC=F SS= 1.41D+00 RLast= 7.80D-03 DXNew= 8.4853D-01 2.3391D-02 Trust test= 8.05D-01 RLast= 7.80D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 1.62351 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.62351 RFO step: Lambda= 0.00000000D+00 EMin= 1.62351242D+00 Quartic linear search produced a step of -0.00614. Iteration 1 RMS(Cart)= 0.00003388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.47D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08914 -0.00008 -0.00005 0.00000 -0.00005 2.08909 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-1.808849D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552761 2 7 0 0.000000 0.000000 -0.552761 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] 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 7 0 0.000000 0.000000 0.552761 2 7 0 0.000000 0.000000 -0.552761 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0593150 59.0593150 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Natural Orbital Coefficients: 1 2 3 4 5 Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000 1 1 N 1S 0.70792 0.67880 0.00169 -0.15968 0.02760 2 2S 0.01897 -0.03583 0.34906 -0.05557 -0.02178 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.01471 -0.01879 0.00990 0.03317 0.45112 5 2PZ 0.01689 0.07440 0.18679 0.51622 -0.04051 6 3S 0.00763 -0.03368 0.52623 0.23762 -0.04596 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00760 -0.00970 0.00511 0.01713 0.23295 9 3PZ 0.00663 0.03413 0.05513 0.18442 -0.01671 10 4XX -0.00580 -0.00372 -0.00328 0.01008 -0.00016 11 4YY -0.00580 -0.00372 -0.00328 0.01008 -0.00016 12 4ZZ -0.00492 -0.00672 -0.03228 -0.03609 0.00298 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00126 0.00161 -0.00085 -0.00284 -0.03857 16 2 N 1S -0.70057 0.65126 0.26828 -0.07200 0.05926 17 2S -0.01444 0.09157 -0.30654 -0.11217 0.00233 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.01471 -0.01879 0.00990 0.03317 0.45112 20 2PZ -0.03121 -0.15509 0.23160 -0.47847 0.02616 21 3S 0.02177 0.16829 -0.51909 0.14429 -0.00948 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00760 -0.00970 0.00511 0.01713 0.23295 24 3PZ -0.01264 -0.05760 0.06672 -0.17334 0.01258 25 4XX 0.00620 -0.00444 -0.00060 0.00978 -0.00060 26 4YY 0.00620 -0.00444 -0.00060 0.00978 -0.00060 27 4ZZ 0.00170 -0.01955 0.03347 -0.03056 0.00046 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00126 -0.00161 0.00085 0.00284 0.03857 6 7 8 9 10 Eigenvalues -- 1.00000 1.00000 0.00000 0.00000 0.00000 1 1 N 1S 0.00000 -0.22337 0.00575 -0.06674 -0.15243 2 2S 0.00000 0.33595 0.03737 0.32639 0.16719 3 2PX 0.45359 0.00000 -0.40178 0.02281 -0.09378 4 2PY 0.00000 0.02162 0.49562 0.05151 0.16090 5 2PZ 0.00000 0.02099 -0.09405 0.24986 0.61268 6 3S 0.00000 0.31916 -0.06239 0.02817 1.69895 7 3PX 0.23422 0.00000 -0.03126 0.44041 0.62084 8 3PY 0.00000 0.01116 -0.44404 0.13874 -0.13232 9 3PZ 0.00000 0.06562 -0.07714 0.06300 -0.36053 10 4XX 0.00000 -0.00999 0.05501 -0.30622 -0.62137 11 4YY 0.00000 -0.00999 0.05267 -0.31581 -0.50200 12 4ZZ 0.00000 0.00553 0.00260 -0.17604 -0.57917 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03878 0.00000 -0.22231 0.15002 -0.34938 15 4YZ 0.00000 -0.00185 0.11732 0.40626 -0.20989 16 2 N 1S 0.00000 -0.20610 -0.00247 0.11409 0.08815 17 2S 0.00000 0.35321 -0.11902 -0.40232 0.41975 18 2PX 0.45359 0.00000 0.21751 0.01730 0.09170 19 2PY 0.00000 0.02162 0.50088 0.03693 0.11915 20 2PZ 0.00000 -0.03140 -0.11487 0.18741 0.69000 21 3S 0.00000 0.34553 0.15963 -0.32999 -1.86181 22 3PX 0.23422 0.00000 0.22468 -0.29606 -0.65687 23 3PY 0.00000 0.01116 -0.42568 0.03097 -0.27319 24 3PZ 0.00000 -0.06862 0.05011 0.13457 -0.72304 25 4XX 0.00000 -0.01027 -0.01143 0.52399 0.33937 26 4YY 0.00000 -0.01027 -0.00907 0.53427 0.22144 27 4ZZ 0.00000 0.00374 -0.15627 0.26578 0.74895 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03878 0.00000 -0.27953 -0.41470 -0.23171 30 4YZ 0.00000 0.00185 -0.11905 -0.37903 0.22234 11 12 13 14 15 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.24412 -0.05595 -0.04455 -0.16618 0.02635 2 2S 0.90635 0.58285 -0.78258 1.06135 0.62931 3 2PX -0.03737 0.04479 0.00192 -0.00836 0.09701 4 2PY 0.01896 -0.03728 -0.02299 -0.05033 0.03628 5 2PZ -0.23073 -0.30992 0.03820 -0.32580 -0.41159 6 3S 0.50711 -0.97333 1.46110 1.02136 0.28251 7 3PX 0.07368 -0.09147 0.08281 0.10234 -0.27288 8 3PY 0.04029 -0.02426 0.02045 -0.03113 0.12421 9 3PZ 0.07604 0.56043 -0.13010 -0.33724 0.72873 10 4XX -0.24207 -0.20624 -0.31668 -0.85757 0.36610 11 4YY -0.97410 -0.31699 -0.40052 -0.68827 0.16985 12 4ZZ -0.62179 0.18486 -0.25879 -0.35774 -0.78570 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.19243 0.52879 -0.05487 -0.16947 0.03867 15 4YZ 0.08721 -0.22948 -0.05494 0.09212 -0.00917 16 2 N 1S 0.12069 -0.11017 0.02769 -0.28476 0.10113 17 2S -0.52007 -0.01333 -0.92001 1.02530 0.54135 18 2PX 0.02440 -0.00750 -0.00004 -0.00041 -0.09517 19 2PY 0.00684 -0.05787 -0.03613 0.04237 -0.06684 20 2PZ -0.21535 -0.21583 0.46533 -0.22152 0.66554 21 3S -0.09485 1.55301 0.71164 0.52275 -0.63490 22 3PX -0.16579 0.34097 -0.08330 -0.15897 0.28011 23 3PY -0.00991 -0.02648 0.00266 0.08500 -0.09948 24 3PZ 0.03179 0.35392 -0.26145 -0.12472 -1.16077 25 4XX -0.28212 -0.51342 -0.12776 -0.61865 0.41589 26 4YY 0.45277 -0.40201 -0.04931 -0.77796 0.45168 27 4ZZ 0.54264 -0.29751 0.04787 -1.53321 -0.45147 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.13079 -0.35314 -0.05886 0.03161 0.01086 30 4YZ -0.08270 0.20727 0.04728 -0.05124 0.00409 16 17 18 19 20 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S 0.11753 -0.01111 -0.00261 0.00000 0.00000 2 2S -0.40407 0.10905 0.01511 0.00000 0.00000 3 2PX -0.48408 -0.18155 0.02060 0.00000 0.00000 4 2PY -0.00885 -0.63124 -0.44888 0.00000 0.00000 5 2PZ -0.73318 0.11406 0.01730 0.00000 0.00000 6 3S -0.29089 0.31283 0.02481 0.00000 0.00000 7 3PX 0.73229 -0.04231 -0.01902 0.00000 0.00000 8 3PY 0.23427 -0.40261 0.98012 0.00000 0.00000 9 3PZ 0.65320 -0.16331 -0.00301 0.00000 0.00000 10 4XX 0.30600 0.00868 0.00931 0.00000 0.00000 11 4YY 0.20080 -0.02530 -0.01701 0.00000 0.00000 12 4ZZ 0.45942 -0.04899 -0.02038 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.80013 0.62546 14 4XZ 0.26595 0.27497 -0.01665 0.00000 0.00000 15 4YZ 0.08979 0.57572 -0.78769 0.00000 0.00000 16 2 N 1S -0.05760 0.04178 0.00841 0.00000 0.00000 17 2S 0.19613 -0.07407 -0.01058 0.00000 0.00000 18 2PX 0.48691 0.18085 -0.02062 0.00000 0.00000 19 2PY 0.07445 0.63498 0.44934 0.00000 0.00000 20 2PZ -0.42630 0.23654 0.03037 0.00000 0.00000 21 3S 0.39591 -0.44031 -0.05370 0.00000 0.00000 22 3PX -0.72172 0.04167 0.01935 0.00000 0.00000 23 3PY -0.26999 0.40995 -0.98046 0.00000 0.00000 24 3PZ 0.09929 -0.44744 -0.03471 0.00000 0.00000 25 4XX -0.03260 0.13042 0.03562 0.00000 0.00000 26 4YY -0.19649 0.07739 0.01752 0.00000 0.00000 27 4ZZ -0.39821 0.12324 0.02737 0.00000 0.00000 28 4XY 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0.41148 4 2PY 0.00000 0.00000 0.00000 0.41148 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61855 6 3S -0.04368 0.43437 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 10 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 11 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 12 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 -0.00043 0.00000 0.00000 -0.00414 17 2S -0.00043 0.00624 0.00000 0.00000 0.06009 18 2PX 0.00000 0.00000 0.05127 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05127 0.00000 20 2PZ -0.00414 0.06009 0.00000 0.00000 0.14829 21 3S 0.00397 -0.05973 0.00000 0.00000 0.00093 22 3PX 0.00000 0.00000 0.05254 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05254 0.00000 24 3PZ -0.00120 0.01289 0.00000 0.00000 0.01990 25 4XX 0.00001 -0.00093 0.00000 0.00000 -0.00138 26 4YY 0.00001 -0.00093 0.00000 0.00000 -0.00138 27 4ZZ -0.00189 0.01435 0.00000 0.00000 0.00956 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01009 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01009 0.00000 6 7 8 9 10 6 3S 0.87710 7 3PX 0.00000 0.10972 8 3PY 0.00000 0.00000 0.10972 9 3PZ 0.00000 0.00000 0.00000 0.08569 10 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 11 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 12 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00397 0.00000 0.00000 -0.00120 0.00001 17 2S -0.05973 0.00000 0.00000 0.01289 -0.00093 18 2PX 0.00000 0.05254 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05254 0.00000 0.00000 20 2PZ 0.00093 0.00000 0.00000 0.01990 -0.00138 21 3S -0.16830 0.00000 0.00000 -0.03236 -0.00067 22 3PX 0.00000 0.06908 0.00000 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25 4XX 0.00002 -0.00021 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00021 0.00000 0.00000 0.00000 27 4ZZ -0.00021 0.00016 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00131 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.03425 0.47982 18 2PX 0.00000 0.00000 0.41148 19 2PY 0.00000 0.00000 0.00000 0.41148 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61855 21 3S -0.04368 0.43437 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 25 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 26 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.87710 22 3PX 0.00000 0.10972 23 3PY 0.00000 0.00000 0.10972 24 3PZ 0.00000 0.00000 0.00000 0.08569 25 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 26 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 27 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00017 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Gross orbital populations: 1 1 1 N 1S 1.99299 2 2S 0.88935 3 2PX 0.63573 4 2PY 0.63573 5 2PZ 0.96485 6 3S 0.98352 7 3PX 0.34577 8 3PY 0.34577 9 3PZ 0.19767 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01849 15 4YZ 0.01849 16 2 N 1S 1.99299 17 2S 0.88935 18 2PX 0.63573 19 2PY 0.63573 20 2PZ 0.96485 21 3S 0.98352 22 3PX 0.34577 23 3PY 0.34577 24 3PZ 0.19767 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01849 30 4YZ 0.01849 Condensed to atoms (all electrons): 1 2 1 N 6.450398 0.549602 2 N 0.549602 6.450398 Mulliken charges: 1 1 N 0.000000 2 N 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 Electronic spatial extent (au): = 38.8476 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= -10.0490 YY= -10.0490 ZZ= -11.6071 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5193 YY= 0.5193 ZZ= -1.0387 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= -8.0063 YYYY= -8.0063 ZZZZ= -30.5680 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6688 XXZZ= -6.0689 YYZZ= -6.0689 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345467989749D+01 E-N=-3.026335038346D+02 KE= 1.084739285789D+02 Symmetry AG KE= 5.302676503137D+01 Symmetry B1G KE= 1.382828645598D-34 Symmetry B2G KE= 3.064604596995D-32 Symmetry B3G KE= 1.779606989171D-32 Symmetry AU KE= 4.500986946166D-34 Symmetry B1U KE= 4.865765870032D+01 Symmetry B2U KE= 3.394752423588D+00 Symmetry B3U KE= 3.394752423588D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446771 21.954604 2 (SGU)--O -14.445124 21.970867 3 (SGG)--O -1.123820 2.539860 4 (SGU)--O -0.553429 2.357963 5 (PIU)--O -0.462392 1.697376 6 (PIU)--O -0.462392 1.697376 7 (SGG)--O -0.426874 2.018919 8 (PIG)--V -0.024132 2.078648 9 (PIG)--V -0.024132 2.078648 10 (SGU)--V 0.413650 1.621676 11 (SGG)--V 0.591058 1.502010 12 (PIU)--V 0.605905 2.341480 13 (PIU)--V 0.605905 2.341480 14 (SGG)--V 0.640051 2.074495 15 (PIG)--V 0.751150 2.680756 16 (PIG)--V 0.751150 2.680756 17 (SGU)--V 0.785174 3.559781 18 (SGU)--V 1.238885 2.872733 19 (DLTG)--V 1.449919 2.592490 20 (DLTG)--V 1.449919 2.592490 21 (PIU)--V 1.547979 2.994353 22 (PIU)--V 1.547979 2.994353 23 (DLTU)--V 1.938999 3.095244 24 (DLTU)--V 1.938999 3.095244 25 (SGG)--V 2.404317 4.077967 26 (PIG)--V 2.593670 3.925236 27 (PIG)--V 2.593670 3.925236 28 (SGU)--V 2.816685 5.872563 29 (SGG)--V 3.289395 8.512839 30 (SGU)--V 3.588158 9.618770 Total kinetic energy from orbitals= 1.084739285789D+02 1|1| IMPERIAL COLLEGE-CHWS-144|FOpt|RB3LYP|6-31G(d,p)|N2|LL4915|03-Mar -2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine pop=(full,nob)||Title Card Required||0,1|N,0.,0.,0.5527613963 |N,0.,0.,-0.5527613963||Version=EM64W-G09RevD.01|State=1-SGG|HF=-109.5 241287|RMSD=1.454e-009|RMSF=4.425e-005|Dipole=0.,0.,0.|Quadrupole=0.38 61239,0.3861239,-0.7722478,0.,0.,0.|PG=D*H [C*(N1.N1)]||@ HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 03 14:21:36 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=1,22=-1,28=1,31=4/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\year1\1styearlab\lulu_n2_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,0.5527613963 N,0,0.,0.,-0.5527613963 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 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 7 0 0.000000 0.000000 0.552761 2 7 0 0.000000 0.000000 -0.552761 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] 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 7 0 0.000000 0.000000 0.552761 2 7 0 0.000000 0.000000 -0.552761 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0593150 59.0593150 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.4546798975 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= 30 RedAO= T EigKep= 6.34D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "H:\year1\1styearlab\lulu_n2_opt.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) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. 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) = -109.524128674 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 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=971140. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 2.68D-15 1.67D-08 XBig12= 1.39D+01 2.49D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 2.68D-15 1.67D-08 XBig12= 8.93D+00 1.64D+00. 6 vectors produced by pass 2 Test12= 2.68D-15 1.67D-08 XBig12= 3.81D-02 8.14D-02. 6 vectors produced by pass 3 Test12= 2.68D-15 1.67D-08 XBig12= 1.59D-04 5.35D-03. 6 vectors produced by pass 4 Test12= 2.68D-15 1.67D-08 XBig12= 2.55D-07 2.03D-04. 4 vectors produced by pass 5 Test12= 2.68D-15 1.67D-08 XBig12= 1.85D-10 6.60D-06. 1 vectors produced by pass 6 Test12= 2.68D-15 1.67D-08 XBig12= 5.37D-13 3.13D-07. InvSVY: IOpt=1 It= 1 EMax= 4.92D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 8.54 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 (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Natural Orbital Coefficients: 1 2 3 4 5 Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000 1 1 N 1S 0.74341 0.11816 0.59339 0.04673 0.17996 2 2S -0.07591 0.34158 0.08540 0.03076 -0.17232 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00858 -0.00955 -0.03703 0.45121 0.00997 5 2PZ -0.06904 0.21748 -0.05750 -0.00314 0.47288 6 3S -0.15400 0.53088 0.01811 0.02561 0.08618 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00443 -0.00493 -0.01912 0.23300 0.00515 9 3PZ -0.02284 0.06658 -0.00301 0.00313 0.15588 10 4XX -0.00551 -0.00368 -0.00841 -0.00139 0.01047 11 4YY -0.00551 -0.00368 -0.00841 -0.00139 0.01047 12 4ZZ 0.00557 -0.03448 0.00226 0.00010 -0.03474 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00073 0.00082 0.00317 -0.03858 -0.00085 16 2 N 1S -0.68849 0.02440 0.64619 0.01960 0.18110 17 2S 0.06342 -0.31096 0.15809 0.02605 -0.15296 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00858 -0.00955 -0.03703 0.45121 0.00997 20 2PZ -0.05433 0.18996 0.01318 0.00542 -0.48501 21 3S 0.13332 -0.49255 0.13010 0.01948 0.11663 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00443 -0.00493 -0.01912 0.23300 0.00515 24 3PZ -0.01488 0.05161 -0.00979 -0.00251 -0.15940 25 4XX 0.00539 0.00199 -0.00939 -0.00113 0.01032 26 4YY 0.00539 0.00199 -0.00939 -0.00113 0.01032 27 4ZZ -0.00523 0.03179 -0.00522 0.00064 -0.03671 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00073 -0.00082 -0.00317 0.03858 0.00085 6 7 8 9 10 Eigenvalues -- 1.00000 1.00000 0.00000 0.00000 0.00000 1 1 N 1S 0.00000 -0.29115 0.00143 0.00073 -0.08968 2 2S 0.00000 0.28201 0.00400 -0.00945 0.92086 3 2PX 0.45359 0.00000 -0.10044 0.42850 -0.00673 4 2PY 0.00000 -0.02265 0.61993 0.13693 -0.17190 5 2PZ 0.00000 0.17400 0.06036 0.01852 0.26456 6 3S 0.00000 0.35297 -0.60825 -0.09623 -3.87872 7 3PX 0.23422 0.00000 0.02935 -0.03110 -0.04430 8 3PY 0.00000 -0.01170 -0.59708 -0.13149 0.03708 9 3PZ 0.00000 0.11649 0.27216 0.04312 2.13824 10 4XX 0.00000 -0.00579 -0.00661 -0.00391 -0.24353 11 4YY 0.00000 -0.00579 -0.00761 -0.00390 -0.29827 12 4ZZ 0.00000 -0.00463 0.04863 0.01437 -0.45501 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03878 0.00000 -0.20175 0.45220 -0.01780 15 4YZ 0.00000 0.00194 -0.05522 -0.01160 -0.32450 16 2 N 1S 0.00000 -0.33574 -0.00389 0.00070 0.11870 17 2S 0.00000 0.30020 -0.12930 -0.02684 -0.90319 18 2PX 0.45359 0.00000 0.12454 -0.60890 0.00304 19 2PY 0.00000 -0.02265 0.61922 0.13687 -0.17880 20 2PZ 0.00000 -0.18654 0.00589 0.00470 0.23029 21 3S 0.00000 0.38374 0.61709 0.08995 3.55810 22 3PX 0.23422 0.00000 -0.09632 0.17823 0.02065 23 3PY 0.00000 -0.01170 -0.61267 -0.13535 0.07950 24 3PZ 0.00000 -0.12020 0.33520 0.05864 2.06785 25 4XX 0.00000 -0.00555 -0.04649 -0.00077 0.34162 26 4YY 0.00000 -0.00555 -0.04525 -0.00066 0.39622 27 4ZZ 0.00000 -0.00637 0.13508 0.03387 0.71379 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03878 0.00000 -0.06526 0.52693 0.06622 30 4YZ 0.00000 -0.00194 0.04785 0.00975 0.34531 11 12 13 14 15 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S 0.10927 -0.07627 -0.04912 -0.29898 0.17878 2 2S -0.19256 1.21261 0.49177 0.41303 -0.18959 3 2PX 0.04429 0.05953 -0.19712 0.12007 0.30255 4 2PY -0.07109 0.03069 0.04738 -0.01661 0.00436 5 2PZ -1.03598 -0.20181 -0.19020 -0.26723 -0.50376 6 3S -0.12905 -0.92852 1.17765 3.12341 -1.31627 7 3PX -0.09774 0.19094 0.01961 -0.45391 -0.10925 8 3PY 0.00654 0.06406 -0.08238 -0.00964 -0.08208 9 3PZ 0.15618 0.55533 0.33216 -0.65751 1.14566 10 4XX 0.36662 -0.01473 -0.06131 -1.19475 0.69365 11 4YY 0.09472 -0.08438 -0.15669 -1.05509 0.49170 12 4ZZ 0.91876 -0.14943 -1.00637 -0.76005 0.09580 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.21224 -0.23816 0.34117 0.02282 -0.40467 15 4YZ -0.14440 0.14828 -0.05540 -0.03431 -0.02330 16 2 N 1S -0.04550 0.00061 -0.00046 -0.09873 0.02458 17 2S 0.01858 0.55901 1.34630 0.32672 -0.39131 18 2PX -0.05830 -0.06356 0.20244 -0.12348 -0.30526 19 2PY -0.07837 0.05500 0.02610 -0.02162 -0.03321 20 2PZ -1.15149 0.06286 0.40126 0.03170 0.44368 21 3S -0.34670 -0.01163 -1.43223 -0.79278 1.70517 22 3PX 0.00338 -0.21829 0.01631 0.43088 0.09093 23 3PY 0.03720 -0.03280 -0.03244 0.01980 0.06682 24 3PZ 0.21658 -0.42801 -0.63628 -0.76917 -0.34512 25 4XX -0.13482 -0.14842 0.25824 -0.52293 0.01784 26 4YY 0.14032 -0.08454 0.34332 -0.59148 0.10733 27 4ZZ -0.52369 0.09767 -0.57222 -0.25682 -0.49691 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.12100 -0.14165 0.21434 0.10413 -0.34000 30 4YZ 0.15946 -0.20028 0.08408 0.04657 0.10870 16 17 18 19 20 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S 0.02226 0.00000 0.00000 -0.00080 -0.00493 2 2S -0.22832 0.00000 0.00000 -0.00157 -0.00580 3 2PX -0.19550 0.00000 0.00000 -0.00398 -0.00843 4 2PY -0.29662 0.00000 0.00000 -0.59477 0.56044 5 2PZ -0.13204 0.00000 0.00000 -0.00162 0.00389 6 3S -0.04902 0.00000 0.00000 0.01099 0.04791 7 3PX 0.10069 0.00000 0.00000 0.00188 -0.00264 8 3PY 0.95784 0.00000 0.00000 0.39513 0.33592 9 3PZ 0.31352 0.00000 0.00000 -0.00072 -0.01785 10 4XX 0.29539 0.00000 0.00000 0.01358 0.12089 11 4YY -0.26766 0.00000 0.00000 -0.02120 -0.15997 12 4ZZ 0.09308 0.00000 0.00000 -0.00058 0.00135 13 4XY 0.00000 0.65153 0.77905 0.00000 0.00000 14 4XZ 0.19948 0.00000 0.00000 0.00422 0.01211 15 4YZ -0.53966 0.00000 0.00000 0.83757 0.09369 16 2 N 1S 0.03676 0.00000 0.00000 0.00020 0.00158 17 2S -0.28549 0.00000 0.00000 -0.00160 -0.01269 18 2PX 0.19401 0.00000 0.00000 0.00395 0.00835 19 2PY 0.29946 0.00000 0.00000 0.59499 -0.56486 20 2PZ 0.06294 0.00000 0.00000 -0.00077 -0.00631 21 3S 0.26317 0.00000 0.00000 -0.00433 -0.03026 22 3PX -0.11074 0.00000 0.00000 -0.00205 0.00213 23 3PY -0.93880 0.00000 0.00000 -0.39529 -0.33022 24 3PZ -0.02159 0.00000 0.00000 -0.00159 -0.00194 25 4XX 0.34481 0.00000 0.00000 0.01708 0.14217 26 4YY -0.20957 0.00000 0.00000 -0.01759 -0.14514 27 4ZZ 0.16572 0.00000 0.00000 0.00226 0.02373 28 4XY 0.00000 0.65340 -0.77748 0.00000 0.00000 29 4XZ 0.23496 0.00000 0.00000 0.00483 0.01391 30 4YZ -0.60696 0.00000 0.00000 0.83742 0.08903 21 22 23 24 25 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.02183 0.05263 -0.08380 -0.02993 -0.15170 2 2S 0.04936 -0.46201 -0.13571 -0.78351 -0.27517 3 2PX 0.01111 -0.48171 -0.01817 0.25734 -0.00688 4 2PY 0.05836 0.13582 -0.03778 0.06671 -0.06982 5 2PZ 0.04793 -0.26305 -0.01064 0.23000 0.00197 6 3S 0.24191 0.03229 1.17963 1.74981 7.28020 7 3PX -0.01428 0.35316 1.24716 -0.25176 -0.00524 8 3PY -0.79514 -0.45249 0.02721 -0.03282 0.01491 9 3PZ -0.18691 0.46707 -0.22589 -0.04841 -3.65095 10 4XX 0.38139 -0.03395 -0.37220 -0.35657 -0.37301 11 4YY -0.51443 0.17046 -0.34695 -0.13224 -0.44299 12 4ZZ -0.01557 0.30715 -0.27505 -0.16612 0.01659 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00158 0.45897 -0.50483 -0.23971 0.04127 15 4YZ 0.34220 0.33364 -0.09034 0.21646 -0.26215 16 2 N 1S -0.00868 0.07582 -0.02741 0.22094 0.28864 17 2S 0.07842 -0.58779 0.18072 -0.14817 -0.07740 18 2PX -0.01067 0.47952 0.02658 -0.25774 0.00872 19 2PY -0.05405 -0.12067 -0.03012 0.05042 -0.05206 20 2PZ -0.03841 0.11262 -0.00195 0.25305 0.01008 21 3S -0.26075 0.27900 -0.45261 -2.36536 -7.94087 22 3PX 0.01725 -0.36793 -1.19078 0.25068 0.02029 23 3PY 0.79019 0.48354 -0.01368 0.04710 -0.05590 24 3PZ -0.05064 -0.24471 -0.07477 -0.32070 -3.84181 25 4XX 0.43832 0.01819 -0.09198 0.89550 0.86793 26 4YY -0.49908 0.20414 -0.13551 0.70172 0.94001 27 4ZZ 0.01143 0.37193 0.00487 1.14469 0.47179 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.01206 0.51113 -0.70404 -0.23518 -0.01071 30 4YZ 0.34486 0.19303 0.06731 -0.17197 0.22293 26 27 28 29 30 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S 0.15368 -0.00355 -0.08343 -0.03425 -0.00429 2 2S -0.18195 -0.14201 0.94371 0.02029 0.00866 3 2PX 0.05027 0.03843 -0.01086 -0.02376 0.75047 4 2PY -0.04400 0.02985 0.11437 0.05854 0.01103 5 2PZ -0.24842 0.13785 -0.77823 -0.10294 -0.01505 6 3S -0.75554 0.40532 1.51745 -1.53658 -0.13626 7 3PX -0.09057 -0.04842 0.09158 0.00586 -0.61927 8 3PY 0.00415 -0.02012 -0.05070 -0.05502 -0.00993 9 3PZ 0.21271 -0.21140 -0.82670 0.93011 0.08403 10 4XX -0.09488 0.35132 -0.60516 0.30055 0.02401 11 4YY 0.41385 -0.81828 -0.46878 0.27937 0.02358 12 4ZZ 1.10632 0.32649 0.51876 -0.64822 -0.06125 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.34597 0.18834 0.11372 0.42183 0.23927 15 4YZ -0.19689 0.04712 0.21194 0.01236 0.00282 16 2 N 1S -0.16789 -0.04892 0.09119 0.10216 0.01146 17 2S 0.34007 0.01027 -0.88459 -0.33470 -0.04161 18 2PX -0.02270 -0.02186 0.01055 -0.07687 0.60324 19 2PY -0.03282 0.02732 0.10824 0.05845 0.01097 20 2PZ -0.21321 0.04164 -0.71304 -0.09230 -0.01404 21 3S 0.53289 -0.17399 -1.39730 1.41496 0.12395 22 3PX 0.25975 0.14820 -0.01027 0.33360 -0.55784 23 3PY -0.04950 -0.00594 -0.02781 -0.04901 -0.00925 24 3PZ -0.10222 -0.08291 -0.79511 0.94379 0.08656 25 4XX -0.07132 -0.65485 0.72029 -0.03934 0.00416 26 4YY -0.57366 0.51584 0.58158 -0.01911 0.00448 27 4ZZ -0.61394 -0.04198 -0.92930 0.71207 0.06572 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.25878 -0.16923 -0.13707 -0.33324 -0.09539 30 4YZ 0.16925 -0.04021 -0.19926 -0.00943 -0.00248 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.15415 0.47982 3 2PX 0.00000 0.00000 0.41148 4 2PY 0.00000 0.00000 0.00000 0.41148 5 2PZ -0.05092 0.08421 0.00000 0.00000 0.61855 6 3S -0.25414 0.56011 0.00000 0.00000 0.45428 7 3PX 0.00000 0.00000 0.21248 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21248 0.00000 9 3PZ -0.03323 0.06062 0.00000 0.00000 0.22041 10 4XX -0.01204 -0.01007 0.00000 0.00000 0.00803 11 4YY -0.01204 -0.01007 0.00000 0.00000 0.00803 12 4ZZ -0.00698 -0.01465 0.00000 0.00000 -0.05050 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03518 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03518 0.00000 16 2 N 1S 0.01150 -0.01901 0.00000 0.00000 0.08568 17 2S -0.01901 0.02858 0.00000 0.00000 -0.20255 18 2PX 0.00000 0.00000 0.41148 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.41148 0.00000 20 2PZ -0.08568 0.20255 0.00000 0.00000 -0.43505 21 3S 0.05658 -0.15707 0.00000 0.00000 -0.00389 22 3PX 0.00000 0.00000 0.21248 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21248 0.00000 24 3PZ -0.00916 0.02284 0.00000 0.00000 -0.16694 25 4XX 0.00417 -0.00782 0.00000 0.00000 0.00903 26 4YY 0.00417 -0.00782 0.00000 0.00000 0.00903 27 4ZZ -0.01590 0.03072 0.00000 0.00000 -0.02178 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000 6 7 8 9 10 6 3S 0.87710 7 3PX 0.00000 0.10972 8 3PY 0.00000 0.00000 0.10972 9 3PZ 0.18689 0.00000 0.00000 0.08569 10 4XX -0.00486 0.00000 0.00000 0.00172 0.00052 11 4YY -0.00486 0.00000 0.00000 0.00172 0.00052 12 4ZZ -0.04749 0.00000 0.00000 -0.01677 -0.00052 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01817 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01817 0.00000 0.00000 16 2 N 1S 0.05658 0.00000 0.00000 0.00916 0.00417 17 2S -0.15707 0.00000 0.00000 -0.02284 -0.00782 18 2PX 0.00000 0.21248 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.21248 0.00000 0.00000 20 2PZ 0.00389 0.00000 0.00000 -0.16694 -0.00903 21 3S -0.26732 0.00000 0.00000 0.05343 -0.00209 22 3PX 0.00000 0.10972 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.10972 0.00000 0.00000 24 3PZ -0.05343 0.00000 0.00000 -0.07010 -0.00199 25 4XX -0.00209 0.00000 0.00000 0.00199 0.00037 26 4YY -0.00209 0.00000 0.00000 0.00199 0.00037 27 4ZZ 0.02439 0.00000 0.00000 -0.00842 -0.00079 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00052 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00417 -0.01590 0.00000 0.00000 0.00000 17 2S -0.00782 0.03072 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03518 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03518 20 2PZ -0.00903 0.02178 0.00000 0.00000 0.00000 21 3S -0.00209 0.02439 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01817 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01817 24 3PZ -0.00199 0.00842 0.00000 0.00000 0.00000 25 4XX 0.00037 -0.00079 0.00000 0.00000 0.00000 26 4YY 0.00037 -0.00079 0.00000 0.00000 0.00000 27 4ZZ -0.00079 0.00034 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00301 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00301 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.15415 0.47982 18 2PX 0.00000 0.00000 0.41148 19 2PY 0.00000 0.00000 0.00000 0.41148 20 2PZ 0.05092 -0.08421 0.00000 0.00000 0.61855 21 3S -0.25414 0.56011 0.00000 0.00000 -0.45428 22 3PX 0.00000 0.00000 0.21248 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21248 0.00000 24 3PZ 0.03323 -0.06062 0.00000 0.00000 0.22041 25 4XX -0.01204 -0.01007 0.00000 0.00000 -0.00803 26 4YY -0.01204 -0.01007 0.00000 0.00000 -0.00803 27 4ZZ -0.00698 -0.01465 0.00000 0.00000 0.05050 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000 21 22 23 24 25 21 3S 0.87710 22 3PX 0.00000 0.10972 23 3PY 0.00000 0.00000 0.10972 24 3PZ -0.18689 0.00000 0.00000 0.08569 25 4XX -0.00486 0.00000 0.00000 -0.00172 0.00052 26 4YY -0.00486 0.00000 0.00000 -0.00172 0.00052 27 4ZZ -0.04749 0.00000 0.00000 0.01677 -0.00052 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00052 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.03425 0.47982 3 2PX 0.00000 0.00000 0.41148 4 2PY 0.00000 0.00000 0.00000 0.41148 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61855 6 3S -0.04368 0.43437 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 10 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 11 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 12 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 -0.00043 0.00000 0.00000 -0.00414 17 2S -0.00043 0.00624 0.00000 0.00000 0.06009 18 2PX 0.00000 0.00000 0.05127 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05127 0.00000 20 2PZ -0.00414 0.06009 0.00000 0.00000 0.14829 21 3S 0.00397 -0.05973 0.00000 0.00000 0.00093 22 3PX 0.00000 0.00000 0.05254 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05254 0.00000 24 3PZ -0.00120 0.01289 0.00000 0.00000 0.01990 25 4XX 0.00001 -0.00093 0.00000 0.00000 -0.00138 26 4YY 0.00001 -0.00093 0.00000 0.00000 -0.00138 27 4ZZ -0.00189 0.01435 0.00000 0.00000 0.00956 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01009 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01009 0.00000 6 7 8 9 10 6 3S 0.87710 7 3PX 0.00000 0.10972 8 3PY 0.00000 0.00000 0.10972 9 3PZ 0.00000 0.00000 0.00000 0.08569 10 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 11 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 12 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00397 0.00000 0.00000 -0.00120 0.00001 17 2S -0.05973 0.00000 0.00000 0.01289 -0.00093 18 2PX 0.00000 0.05254 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05254 0.00000 0.00000 20 2PZ 0.00093 0.00000 0.00000 0.01990 -0.00138 21 3S -0.16830 0.00000 0.00000 -0.03236 -0.00067 22 3PX 0.00000 0.06908 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06908 0.00000 0.00000 24 3PZ -0.03236 0.00000 0.00000 -0.00329 -0.00098 25 4XX -0.00067 0.00000 0.00000 -0.00098 0.00006 26 4YY -0.00067 0.00000 0.00000 -0.00098 0.00002 27 4ZZ 0.01092 0.00000 0.00000 0.00354 -0.00021 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00409 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00409 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00017 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00001 -0.00189 0.00000 0.00000 0.00000 17 2S -0.00093 0.01435 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01009 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01009 20 2PZ -0.00138 0.00956 0.00000 0.00000 0.00000 21 3S -0.00067 0.01092 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00409 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00409 24 3PZ -0.00098 0.00354 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00021 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00021 0.00000 0.00000 0.00000 27 4ZZ -0.00021 0.00016 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00131 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.03425 0.47982 18 2PX 0.00000 0.00000 0.41148 19 2PY 0.00000 0.00000 0.00000 0.41148 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61855 21 3S -0.04368 0.43437 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 25 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 26 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.87710 22 3PX 0.00000 0.10972 23 3PY 0.00000 0.00000 0.10972 24 3PZ 0.00000 0.00000 0.00000 0.08569 25 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 26 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 27 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00017 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Gross orbital populations: 1 1 1 N 1S 1.99299 2 2S 0.88935 3 2PX 0.63573 4 2PY 0.63573 5 2PZ 0.96485 6 3S 0.98352 7 3PX 0.34577 8 3PY 0.34577 9 3PZ 0.19767 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01849 15 4YZ 0.01849 16 2 N 1S 1.99299 17 2S 0.88935 18 2PX 0.63573 19 2PY 0.63573 20 2PZ 0.96485 21 3S 0.98352 22 3PX 0.34577 23 3PY 0.34577 24 3PZ 0.19767 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01849 30 4YZ 0.01849 Condensed to atoms (all electrons): 1 2 1 N 6.450398 0.549602 2 N 0.549602 6.450398 Mulliken charges: 1 1 N 0.000000 2 N 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 APT charges: 1 1 N 0.000000 2 N 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 Electronic spatial extent (au): = 38.8476 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= -10.0490 YY= -10.0490 ZZ= -11.6071 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5193 YY= 0.5193 ZZ= -1.0387 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= -8.0063 YYYY= -8.0063 ZZZZ= -30.5680 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6688 XXZZ= -6.0689 YYZZ= -6.0689 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345467989749D+01 E-N=-3.026335038346D+02 KE= 1.084739285789D+02 Symmetry AG KE= 5.302676503137D+01 Symmetry B1G KE= 1.382828645598D-34 Symmetry B2G KE= 4.210266518957D-32 Symmetry B3G KE= 1.760617409349D-32 Symmetry AU KE= 4.500986946166D-34 Symmetry B1U KE= 4.865765870032D+01 Symmetry B2U KE= 3.394752423588D+00 Symmetry B3U KE= 3.394752423588D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446771 21.954604 2 (SGU)--O -14.445124 21.970867 3 (SGG)--O -1.123820 2.539860 4 (SGU)--O -0.553429 2.357963 5 (PIU)--O -0.462392 1.697376 6 (PIU)--O -0.462392 1.697376 7 (SGG)--O -0.426874 2.018919 8 (PIG)--V -0.024132 2.078648 9 (PIG)--V -0.024132 2.078648 10 (SGU)--V 0.413650 1.621676 11 (SGG)--V 0.591058 1.502010 12 (PIU)--V 0.605905 2.341480 13 (PIU)--V 0.605905 2.341480 14 (SGG)--V 0.640051 2.074495 15 (PIG)--V 0.751150 2.680756 16 (PIG)--V 0.751150 2.680756 17 (SGU)--V 0.785174 3.559781 18 (SGU)--V 1.238885 2.872733 19 (DLTG)--V 1.449919 2.592490 20 (DLTG)--V 1.449919 2.592490 21 (PIU)--V 1.547979 2.994353 22 (PIU)--V 1.547979 2.994353 23 (DLTU)--V 1.938999 3.095244 24 (DLTU)--V 1.938999 3.095244 25 (SGG)--V 2.404317 4.077967 26 (PIG)--V 2.593670 3.925236 27 (PIG)--V 2.593670 3.925236 28 (SGU)--V 2.816685 5.872563 29 (SGG)--V 3.289395 8.512839 30 (SGU)--V 3.588158 9.618770 Total kinetic energy from orbitals= 1.084739285789D+02 Exact polarizability: 6.138 0.000 6.138 0.000 0.000 13.334 Approx polarizability: 8.399 0.000 8.399 0.000 0.000 27.342 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 --- -0.0016 -0.0016 -0.0012 12.6174 12.6174 2457.1082 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 -- 2457.1082 Red. masses -- 14.0031 Frc consts -- 49.8106 IR Inten -- 0.0000 Atom AN X Y Z 1 7 0.00 0.00 0.71 2 7 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 7 and mass 14.00307 Molecular mass: 28.00615 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 30.55811 30.55811 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 2.83440 Rotational constant (GHZ): 59.059315 Zero-point vibrational energy 14696.8 (Joules/Mol) 3.51261 (Kcal/Mol) Vibrational temperatures: 3535.23 (Kelvin) Zero-point correction= 0.005598 (Hartree/Particle) Thermal correction to Energy= 0.007958 Thermal correction to Enthalpy= 0.008902 Thermal correction to Gibbs Free Energy= -0.012852 Sum of electronic and zero-point Energies= -109.518531 Sum of electronic and thermal Energies= -109.516170 Sum of electronic and thermal Enthalpies= -109.515226 Sum of electronic and thermal Free Energies= -109.536981 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.994 4.970 45.786 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.924 Rotational 0.592 1.987 9.862 Vibrational 3.513 0.002 0.000 Q Log10(Q) Ln(Q) Total Bot 0.815686D+06 5.911523 13.611784 Total V=0 0.306396D+09 8.486283 19.540388 Vib (Bot) 0.266222D-02 -2.574757 -5.928596 Vib (V=0) 0.100001D+01 0.000003 0.000007 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.582553D+07 6.765335 15.577760 Rotational 0.525950D+02 1.720944 3.962620 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000076647 2 7 0.000000000 0.000000000 0.000076647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076647 RMS 0.000044252 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076647 RMS 0.000076647 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 1.59968 ITU= 0 Eigenvalues --- 1.59968 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.47D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08914 -0.00008 0.00000 -0.00005 -0.00005 2.08909 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-1.836250D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-144|Freq|RB3LYP|6-31G(d,p)|N2|LL4915|03-Mar -2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq||Title Card Required||0,1|N,0.,0.,0.5527613963|N,0.,0.,-0.55 27613963||Version=EM64W-G09RevD.01|State=1-SGG|HF=-109.5241287|RMSD=0. 000e+000|RMSF=4.425e-005|ZeroPoint=0.0055977|Thermal=0.0079582|Dipole= 0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.|Polar=6.1379195,0.,6.1379195,0.,0.,13.3342497|PG=D*H [C*(N1.N1)]| NImag=0||0.00004218,0.,0.00004218,0.,0.,1.59968106,-0.00004218,0.,0.,0 .00004218,0.,-0.00004218,0.,0.,0.00004218,0.,0.,-1.59968106,0.,0.,1.59 968106||0.,0.,0.00007665,0.,0.,-0.00007665|||@ HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 03 14:21:42 2016.