Entering Gaussian System, Link 0=g16 Initial command: /apps/chpc/chem/gaussian16/B01/g16/l1.exe "/mnt/lustre/users/dvanniekerk/Adenine/6-311/Ad-N3/2991703.sched01/Gau-32056.inp" -scrdir="/mnt/lustre/users/dvanniekerk/Adenine/6-311/Ad-N3/2991703.sched01/" Entering Link 1 = /apps/chpc/chem/gaussian16/B01/g16/l1.exe PID= 32058. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 18-Aug-2020 ****************************************** %rwf=Ad_Na-N3_CCSD_opt.rwf %lindaworkers=cnode0609.cm.cluster %nprocshared=24 Will use up to 24 processors via shared memory. %mem=48GB %chk=Ad_Na-N3_CCSD_opt.chk SetLPE: new flags="-opt 'Tsnet.Node.lindarsharg: ssh' -nodelist 'cnode0609.cm.cluster' -env GAUSS_MDEF=6442450944 -env GAUSS_EXEDIR="/apps/chpc/chem/gaussian16/B01/g16/bsd:/apps/chpc/chem/gaussian16/B01/g16"" Will use up to 1 processors via Linda. ---------------------------------------------------------------------- # opt rccsd/6-311++g(d,p) scrf=(solvent=dmso) nosymm density=current g eom=connectivity formcheck test ---------------------------------------------------------------------- 1/18=20,19=15,26=6,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1111,11=1,25=1,30=1,70=2201,71=1,72=21,116=1/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 8/6=4,9=120000,10=2/1,4; 9/5=7,15=1/13; 11/28=-8,29=200,31=1,42=3/11; 10/5=6,31=1/2; 6/7=2,8=2,9=2,10=2,22=-1/1; 7/12=7,30=1/1,2,3,16; 1/18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=1111,11=1,25=1,30=1,70=2205,71=1,72=21,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=21/2; 8/6=4,9=120000,10=2/1,4; 9/5=7,15=1/13; 11/28=-8,29=200,31=1,42=3/11; 10/5=6,31=1/2; 7/12=7,30=1/1,2,3,16; 1/18=20,19=15,26=6/3(-9); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,22=-1/1; 99/9=10/99; ----------------- Ad_Na-N3_CCSD_opt ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -2.04762 0.26834 0.0593 C -1.482 1.38151 -0.44057 N -0.19876 1.60085 -0.71632 C 0.60404 0.53871 -0.4405 C 0.12462 -0.68306 0.08352 C -1.25262 -0.78668 0.32776 N 1.1822 -1.54696 0.25292 C 2.21775 -0.80518 -0.17355 N 1.95049 0.45563 -0.60486 N -1.83245 -1.93713 0.79075 H -2.76082 -1.85778 1.17916 H -1.22694 -2.61583 1.22746 H -2.16559 2.20223 -0.64037 H 3.22951 -1.1942 -0.1746 Na 1.07206 3.41416 -1.63815 Add virtual bond connecting atoms Na15 and N3 Dist= 4.53D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.345 estimate D2E/DX2 ! ! R2 R(1,6) 1.348 estimate D2E/DX2 ! ! R3 R(2,3) 1.3307 estimate D2E/DX2 ! ! R4 R(2,13) 1.0866 estimate D2E/DX2 ! ! R5 R(3,4) 1.3597 estimate D2E/DX2 ! ! R6 R(3,15) 2.3985 estimate D2E/DX2 ! ! R7 R(4,5) 1.4132 estimate D2E/DX2 ! ! R8 R(4,9) 1.359 estimate D2E/DX2 ! ! R9 R(5,6) 1.4026 estimate D2E/DX2 ! ! R10 R(5,7) 1.376 estimate D2E/DX2 ! ! R11 R(6,10) 1.369 estimate D2E/DX2 ! ! R12 R(7,8) 1.3433 estimate D2E/DX2 ! ! R13 R(8,9) 1.3591 estimate D2E/DX2 ! ! R14 R(8,14) 1.084 estimate D2E/DX2 ! ! R15 R(10,11) 1.0095 estimate D2E/DX2 ! ! R16 R(10,12) 1.009 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.2781 estimate D2E/DX2 ! ! A2 A(1,2,3) 128.2411 estimate D2E/DX2 ! ! A3 A(1,2,13) 115.3972 estimate D2E/DX2 ! ! A4 A(3,2,13) 116.3616 estimate D2E/DX2 ! ! A5 A(2,3,4) 113.4884 estimate D2E/DX2 ! ! A6 A(2,3,15) 135.658 estimate D2E/DX2 ! ! A7 A(4,3,15) 110.8372 estimate D2E/DX2 ! ! A8 A(3,4,5) 123.3863 estimate D2E/DX2 ! ! A9 A(3,4,9) 127.4603 estimate D2E/DX2 ! ! A10 A(5,4,9) 109.1532 estimate D2E/DX2 ! ! A11 A(4,5,6) 117.4875 estimate D2E/DX2 ! ! A12 A(4,5,7) 109.1288 estimate D2E/DX2 ! ! A13 A(6,5,7) 133.3827 estimate D2E/DX2 ! ! A14 A(1,6,5) 119.1179 estimate D2E/DX2 ! ! A15 A(1,6,10) 118.377 estimate D2E/DX2 ! ! A16 A(5,6,10) 122.4717 estimate D2E/DX2 ! ! A17 A(5,7,8) 101.93 estimate D2E/DX2 ! ! A18 A(7,8,9) 117.4797 estimate D2E/DX2 ! ! A19 A(7,8,14) 121.4442 estimate D2E/DX2 ! ! A20 A(9,8,14) 121.0761 estimate D2E/DX2 ! ! A21 A(4,9,8) 102.3082 estimate D2E/DX2 ! ! A22 A(6,10,11) 116.9739 estimate D2E/DX2 ! ! A23 A(6,10,12) 117.226 estimate D2E/DX2 ! ! A24 A(11,10,12) 115.9923 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.1765 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 179.9453 estimate D2E/DX2 ! ! D3 D(2,1,6,5) 0.2856 estimate D2E/DX2 ! ! D4 D(2,1,6,10) -177.6644 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -0.083 estimate D2E/DX2 ! ! D6 D(1,2,3,15) 178.2646 estimate D2E/DX2 ! ! D7 D(13,2,3,4) 179.7942 estimate D2E/DX2 ! ! D8 D(13,2,3,15) -1.8581 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 0.2287 estimate D2E/DX2 ! ! D10 D(2,3,4,9) -179.6117 estimate D2E/DX2 ! ! D11 D(15,3,4,5) -178.5357 estimate D2E/DX2 ! ! D12 D(15,3,4,9) 1.624 estimate D2E/DX2 ! ! D13 D(3,4,5,6) -0.1207 estimate D2E/DX2 ! ! D14 D(3,4,5,7) -179.808 estimate D2E/DX2 ! ! D15 D(9,4,5,6) 179.7451 estimate D2E/DX2 ! ! D16 D(9,4,5,7) 0.0578 estimate D2E/DX2 ! ! D17 D(3,4,9,8) 179.8164 estimate D2E/DX2 ! ! D18 D(5,4,9,8) -0.0425 estimate D2E/DX2 ! ! D19 D(4,5,6,1) -0.1497 estimate D2E/DX2 ! ! D20 D(4,5,6,10) 177.7124 estimate D2E/DX2 ! ! D21 D(7,5,6,1) 179.4439 estimate D2E/DX2 ! ! D22 D(7,5,6,10) -2.694 estimate D2E/DX2 ! ! D23 D(4,5,7,8) -0.0447 estimate D2E/DX2 ! ! D24 D(6,5,7,8) -179.6631 estimate D2E/DX2 ! ! D25 D(1,6,10,11) -18.6728 estimate D2E/DX2 ! ! D26 D(1,6,10,12) -163.2475 estimate D2E/DX2 ! ! D27 D(5,6,10,11) 163.45 estimate D2E/DX2 ! ! D28 D(5,6,10,12) 18.8753 estimate D2E/DX2 ! ! D29 D(5,7,8,9) 0.0192 estimate D2E/DX2 ! ! D30 D(5,7,8,14) 179.9943 estimate D2E/DX2 ! ! D31 D(7,8,9,4) 0.0149 estimate D2E/DX2 ! ! D32 D(14,8,9,4) -179.9603 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.047624 0.268335 0.059301 2 6 0 -1.482001 1.381509 -0.440567 3 7 0 -0.198757 1.600854 -0.716320 4 6 0 0.604036 0.538714 -0.440499 5 6 0 0.124624 -0.683060 0.083520 6 6 0 -1.252617 -0.786682 0.327761 7 7 0 1.182198 -1.546957 0.252921 8 6 0 2.217748 -0.805176 -0.173550 9 7 0 1.950488 0.455627 -0.604861 10 7 0 -1.832445 -1.937134 0.790745 11 1 0 -2.760815 -1.857778 1.179158 12 1 0 -1.226942 -2.615832 1.227464 13 1 0 -2.165587 2.202227 -0.640372 14 1 0 3.229511 -1.194198 -0.174596 15 11 0 1.072056 3.414157 -1.638151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.344974 0.000000 3 N 2.407385 1.330739 0.000000 4 C 2.711864 2.249857 1.359667 0.000000 5 C 2.371582 2.668025 2.441431 1.413210 0.000000 6 C 1.348024 2.311709 2.810882 2.407085 1.402563 7 N 3.710057 4.019303 3.571440 2.272692 1.376037 8 C 4.404548 4.305930 3.452981 2.116924 2.112384 9 N 4.057227 3.558965 2.437873 1.358989 2.259260 10 N 2.333540 3.557012 4.178222 3.685407 2.429607 11 H 2.506607 3.840815 4.703096 4.437194 3.302445 12 H 3.218159 4.338908 4.755618 4.010704 2.621249 13 H 2.059951 1.086642 2.058115 3.236980 3.754194 14 H 5.481046 5.376184 4.456322 3.157025 3.157247 15 Na 4.744465 3.476935 2.398501 3.149855 4.544114 6 7 8 9 10 6 C 0.000000 7 N 2.551851 0.000000 8 C 3.506435 1.343310 0.000000 9 N 3.559916 2.310066 1.359074 0.000000 10 N 1.368976 3.087000 4.314541 4.688668 0.000000 11 H 2.036366 4.062250 5.265347 5.543550 1.009472 12 H 2.038606 2.810015 4.136086 4.784072 1.008954 13 H 3.271754 5.105098 5.336293 4.471459 4.392424 14 H 4.528566 2.121014 1.083976 2.131420 5.206461 15 Na 5.188060 5.310456 4.610905 3.254571 6.555302 11 12 13 14 15 11 H 0.000000 12 H 1.711650 0.000000 13 H 4.488722 5.252006 0.000000 14 H 6.177135 4.883318 6.392162 0.000000 15 Na 7.100805 7.061014 3.598148 5.294671 0.000000 Symmetry turned off by external request. Stoichiometry C5H4N5Na Framework group C1[X(C5H4N5Na)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6838202 0.9084620 0.5903019 Standard basis: 6-311++G(d,p) (5D, 7F) 278 basis functions, 446 primitive gaussians, 289 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 587.3576582563 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.8300 1.100 -2.047624 0.268335 0.059301 2 C 2 1.9255 1.100 -1.482001 1.381509 -0.440567 3 N 3 1.8300 1.100 -0.198757 1.600854 -0.716320 4 C 4 1.9255 1.100 0.604036 0.538714 -0.440499 5 C 5 1.9255 1.100 0.124624 -0.683060 0.083520 6 C 6 1.9255 1.100 -1.252617 -0.786682 0.327761 7 N 7 1.8300 1.100 1.182198 -1.546957 0.252921 8 C 8 1.9255 1.100 2.217748 -0.805176 -0.173550 9 N 9 1.8300 1.100 1.950488 0.455627 -0.604861 10 N 10 1.8300 1.100 -1.832445 -1.937134 0.790745 11 H 11 1.4430 1.100 -2.760815 -1.857778 1.179158 12 H 12 1.4430 1.100 -1.226942 -2.615832 1.227464 13 H 13 1.4430 1.100 -2.165587 2.202227 -0.640372 14 H 14 1.4430 1.100 3.229511 -1.194198 -0.174596 15 Na 15 1.4915 1.100 1.072056 3.414157 -1.638151 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 278 RedAO= T EigKep= 1.68D-06 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.21D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6006675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 357. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1402 179. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 357. Iteration 1 A^-1*A deviation from orthogonality is 9.54D-15 for 1335 1310. Error on total polarization charges = 0.01562 SCF Done: E(RHF) = -626.000040800 A.U. after 16 cycles NFock= 16 Conv=0.69D-08 -V/T= 2.0015 ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.21D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 16 278 NBasis= 278 NAE= 40 NBE= 40 NFC= 15 NFV= 0 NROrb= 263 NOA= 25 NOB= 25 NVA= 238 NVB= 238 **** Warning!!: The largest alpha MO coefficient is 0.18137792D+03 Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 6440687711 LASXX= 213501400 LTotXX= 213501400 LenRXX= 429410550 LTotAB= 215909150 MaxLAS= 262697550 LenRXY= 0 NonZer= 642911950 LenScr= 968150016 LnRSAI= 262697550 LnScr1= 395591680 LExtra= 0 Total= 2055849796 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 25. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7656108490D-01 E2= -0.2171917468D+00 alpha-beta T2 = 0.3732170979D+00 E2= -0.1116636836D+01 beta-beta T2 = 0.7656108490D-01 E2= -0.2171917468D+00 ANorm= 0.1235451038D+01 E2 = -0.1551020330D+01 EUMP2 = -0.62755106112963D+03 Keep R2 and R3 ints in memory in canonical form, NReq=1516220719. CIDS: In Core Option IDoMem= 1. Iterations= 50 Convergence= 0.100D-07 Produce multiple copies of IABC intergrals Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. MP4(R+Q)= 0.42996062D-01 E3= 0.75553131D-02 EUMP3= -0.62754350582D+03 E4(DQ)= 0.36279518D-02 UMP4(DQ)= -0.62753987786D+03 E4(SDQ)= -0.17324054D-01 UMP4(SDQ)= -0.62756082987D+03 DE(Corr)= -1.5000509 E(Corr)= -627.50009167 NORM(A)= 0.12228285D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5549961 E(CORR)= -627.55503688 Delta=-5.49D-02 NORM(A)= 0.12433897D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5536426 E(CORR)= -627.55368341 Delta= 1.35D-03 NORM(A)= 0.12482905D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5581823 E(CORR)= -627.55822308 Delta=-4.54D-03 NORM(A)= 0.12500364D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5587514 E(CORR)= -627.55879219 Delta=-5.69D-04 NORM(A)= 0.12508293D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5588256 E(CORR)= -627.55886639 Delta=-7.42D-05 NORM(A)= 0.12510306D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5588374 E(CORR)= -627.55887818 Delta=-1.18D-05 NORM(A)= 0.12510477D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5588399 E(CORR)= -627.55888070 Delta=-2.52D-06 NORM(A)= 0.12510792D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5588314 E(CORR)= -627.55887216 Delta= 8.54D-06 NORM(A)= 0.12510782D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5588373 E(CORR)= -627.55887811 Delta=-5.95D-06 NORM(A)= 0.12510814D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5588372 E(CORR)= -627.55887800 Delta= 1.07D-07 NORM(A)= 0.12510834D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5588392 E(CORR)= -627.55888001 Delta=-2.00D-06 NORM(A)= 0.12510849D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5588395 E(CORR)= -627.55888031 Delta=-2.99D-07 NORM(A)= 0.12510860D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5588398 E(CORR)= -627.55888060 Delta=-2.97D-07 NORM(A)= 0.12510865D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5588399 E(CORR)= -627.55888070 Delta=-9.69D-08 NORM(A)= 0.12510868D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5588399 E(CORR)= -627.55888073 Delta=-2.82D-08 NORM(A)= 0.12510868D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5588399 E(CORR)= -627.55888074 Delta=-6.04D-09 NORM(A)= 0.12510869D+01 Wavefunction amplitudes converged. E(Corr)= -627.55888074 Largest amplitude= 2.65D-02 Z-amplitude iterations Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5072313 E(Z)= -627.50727215 Delta= 5.16D-02 NORM(A)= 0.12512187D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5072506 E(Z)= -627.50729144 Delta=-1.93D-05 NORM(A)= 0.12511941D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5072420 E(Z)= -627.50728275 Delta= 8.69D-06 NORM(A)= 0.12516146D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5072919 E(Z)= -627.50733270 Delta=-5.00D-05 NORM(A)= 0.12513643D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5072626 E(Z)= -627.50730335 Delta= 2.94D-05 NORM(A)= 0.12296425D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5046927 E(Z)= -627.50473353 Delta= 2.57D-03 NORM(A)= 0.12296298D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5046880 E(Z)= -627.50472881 Delta= 4.72D-06 NORM(A)= 0.12296307D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5046889 E(Z)= -627.50472969 Delta=-8.75D-07 NORM(A)= 0.12296286D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5046896 E(Z)= -627.50473042 Delta=-7.28D-07 NORM(A)= 0.12296298D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5046889 E(Z)= -627.50472966 Delta= 7.60D-07 NORM(A)= 0.12296306D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5046893 E(Z)= -627.50473005 Delta=-3.94D-07 NORM(A)= 0.12296309D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5046893 E(Z)= -627.50473009 Delta=-3.98D-08 NORM(A)= 0.12296310D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5046893 E(Z)= -627.50473006 Delta= 2.85D-08 NORM(A)= 0.12296310D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5046893 E(Z)= -627.50473009 Delta=-2.47D-08 NORM(A)= 0.12296310D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5046893 E(Z)= -627.50473008 Delta= 9.39D-09 NORM(A)= 0.12296311D+01 Z-amplitudes converged. Discarding MO integrals. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=764199802. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.45D-03 Max=3.98D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.38D-04 Max=1.12D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.45D-04 Max=4.26D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.44D-05 Max=1.69D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.35D-05 Max=6.82D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.75D-06 Max=1.75D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.38D-06 Max=5.52D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.16D-06 Max=3.09D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.93D-07 Max=7.61D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.20D-07 Max=2.65D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.61D-08 Max=1.37D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.20D-08 Max=2.33D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.37D-09 Max=7.27D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.78D-09 Max=4.66D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.27D-10 Max=9.29D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.11D-10 Max=4.22D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.86D-11 Max=1.23D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=1.78D-11 Max=3.85D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. 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 CC Density. ********************************************************************** Alpha occ. eigenvalues -- -40.43298 -15.57456 -15.55400 -15.54954 -15.53316 Alpha occ. eigenvalues -- -15.52827 -11.32923 -11.30766 -11.28037 -11.27647 Alpha occ. eigenvalues -- -11.23199 -2.73661 -1.46535 -1.46507 -1.46503 Alpha occ. eigenvalues -- -1.32321 -1.27583 -1.23270 -1.15270 -1.11097 Alpha occ. eigenvalues -- -1.00595 -0.86914 -0.85056 -0.77785 -0.73801 Alpha occ. eigenvalues -- -0.69246 -0.65663 -0.63588 -0.60568 -0.60249 Alpha occ. eigenvalues -- -0.55911 -0.52567 -0.50512 -0.49038 -0.44272 Alpha occ. eigenvalues -- -0.41927 -0.40521 -0.39287 -0.33568 -0.28753 Alpha virt. eigenvalues -- 0.01229 0.01709 0.01737 0.02051 0.05170 Alpha virt. eigenvalues -- 0.05725 0.05902 0.06060 0.06234 0.07381 Alpha virt. eigenvalues -- 0.07620 0.08984 0.10360 0.10669 0.11025 Alpha virt. eigenvalues -- 0.13017 0.13806 0.14033 0.14438 0.14767 Alpha virt. eigenvalues -- 0.15913 0.16318 0.16577 0.16909 0.17511 Alpha virt. eigenvalues -- 0.18449 0.18783 0.19189 0.19571 0.20225 Alpha virt. eigenvalues -- 0.20767 0.20923 0.22034 0.23621 0.23956 Alpha virt. eigenvalues -- 0.24951 0.26184 0.27302 0.27874 0.28918 Alpha virt. eigenvalues -- 0.30058 0.30649 0.31112 0.32114 0.32526 Alpha virt. eigenvalues -- 0.33363 0.33577 0.34011 0.34715 0.34936 Alpha virt. eigenvalues -- 0.35044 0.36562 0.36730 0.37568 0.38804 Alpha virt. eigenvalues -- 0.39292 0.40391 0.41103 0.41780 0.42259 Alpha virt. eigenvalues -- 0.43669 0.44623 0.45697 0.48301 0.48854 Alpha virt. eigenvalues -- 0.51496 0.52568 0.53678 0.56279 0.58946 Alpha virt. eigenvalues -- 0.60066 0.62437 0.63244 0.63509 0.64363 Alpha virt. eigenvalues -- 0.65098 0.66196 0.69748 0.70186 0.73465 Alpha virt. eigenvalues -- 0.75512 0.75984 0.77444 0.78190 0.78762 Alpha virt. eigenvalues -- 0.80446 0.81589 0.82385 0.83741 0.86782 Alpha virt. eigenvalues -- 0.87798 0.89465 0.91024 0.94555 0.95257 Alpha virt. eigenvalues -- 1.00476 1.01638 1.02435 1.03470 1.05334 Alpha virt. eigenvalues -- 1.06848 1.08558 1.10879 1.11458 1.12233 Alpha virt. eigenvalues -- 1.12544 1.13919 1.14498 1.14937 1.15900 Alpha virt. eigenvalues -- 1.17723 1.18146 1.18728 1.19276 1.21361 Alpha virt. eigenvalues -- 1.23993 1.24917 1.27378 1.30405 1.33213 Alpha virt. eigenvalues -- 1.34584 1.38403 1.41222 1.42830 1.44339 Alpha virt. eigenvalues -- 1.49185 1.49576 1.54849 1.55689 1.57175 Alpha virt. eigenvalues -- 1.64180 1.65012 1.66828 1.68445 1.73267 Alpha virt. eigenvalues -- 1.77502 1.80503 1.82704 1.87403 1.88866 Alpha virt. eigenvalues -- 1.93312 1.98206 2.00896 2.01411 2.02090 Alpha virt. eigenvalues -- 2.05225 2.07398 2.10208 2.12740 2.14097 Alpha virt. eigenvalues -- 2.17133 2.20875 2.21985 2.24617 2.26629 Alpha virt. eigenvalues -- 2.34869 2.39612 2.42805 2.48388 2.51143 Alpha virt. eigenvalues -- 2.52055 2.57221 2.62303 2.63006 2.63708 Alpha virt. eigenvalues -- 2.66281 2.68613 2.76477 2.81071 2.84916 Alpha virt. eigenvalues -- 2.86823 2.90546 2.93063 2.93170 2.98139 Alpha virt. eigenvalues -- 3.00560 3.01058 3.03513 3.04683 3.08272 Alpha virt. eigenvalues -- 3.09646 3.14035 3.18257 3.20274 3.21739 Alpha virt. eigenvalues -- 3.23554 3.25106 3.27795 3.28508 3.29287 Alpha virt. eigenvalues -- 3.31407 3.33964 3.36109 3.41153 3.42649 Alpha virt. eigenvalues -- 3.47570 3.53376 3.70466 3.76776 3.81587 Alpha virt. eigenvalues -- 3.89530 3.96998 4.01794 4.08518 4.11336 Alpha virt. eigenvalues -- 4.14408 4.19902 4.27645 4.40244 4.42028 Alpha virt. eigenvalues -- 4.44081 4.44324 4.46249 4.57309 4.86268 Alpha virt. eigenvalues -- 4.96199 5.03592 5.08374 5.09075 5.16574 Alpha virt. eigenvalues -- 5.20733 5.27926 5.41335 5.51117 5.58546 Alpha virt. eigenvalues -- 5.76373 5.86493 24.91645 25.08664 25.10614 Alpha virt. eigenvalues -- 25.11923 25.23873 37.01075 37.04749 37.08855 Alpha virt. eigenvalues -- 37.16295 37.19945 98.92293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.678076 0.105441 -0.097796 -0.079947 1.440438 -1.343251 2 C 0.105441 6.169538 0.132930 -0.662184 -0.397090 0.427600 3 N -0.097796 0.132930 7.893134 -0.360861 -0.318050 0.557187 4 C -0.079947 -0.662184 -0.360861 20.582193 -13.904481 0.645312 5 C 1.440438 -0.397090 -0.318050 -13.904481 33.630065 -15.528054 6 C -1.343251 0.427600 0.557187 0.645312 -15.528054 24.278244 7 N -0.026538 -0.042159 -0.010025 1.668960 -1.558107 -0.417366 8 C 0.111930 -0.193596 -0.077819 -0.797597 1.423103 -2.012902 9 N 0.007289 -0.025167 -0.230507 -0.428542 0.646536 -0.126840 10 N -0.317530 0.046423 -0.034049 -0.125328 -0.002444 -0.091452 11 H -0.020630 0.012435 0.002361 -0.011584 -0.121987 0.121961 12 H 0.002047 -0.003279 -0.000487 -0.004891 -0.011405 -0.025560 13 H -0.119661 0.434577 -0.134552 -0.070504 -0.022337 0.109694 14 H 0.000701 -0.005333 -0.002799 0.022139 -0.002244 -0.064323 15 Na -0.003166 0.014892 0.059351 0.087732 -0.183062 0.002788 7 8 9 10 11 12 1 N -0.026538 0.111930 0.007289 -0.317530 -0.020630 0.002047 2 C -0.042159 -0.193596 -0.025167 0.046423 0.012435 -0.003279 3 N -0.010025 -0.077819 -0.230507 -0.034049 0.002361 -0.000487 4 C 1.668960 -0.797597 -0.428542 -0.125328 -0.011584 -0.004891 5 C -1.558107 1.423103 0.646536 -0.002444 -0.121987 -0.011405 6 C -0.417366 -2.012902 -0.126840 -0.091452 0.121961 -0.025560 7 N 7.827018 0.173360 -0.115946 -0.021528 -0.004358 0.011856 8 C 0.173360 6.792871 0.071795 -0.029869 -0.010746 -0.002861 9 N -0.115946 0.071795 7.653219 0.009512 -0.000375 0.001969 10 N -0.021528 -0.029869 0.009512 7.266952 0.345932 0.349495 11 H -0.004358 -0.010746 -0.000375 0.345932 0.419068 -0.029518 12 H 0.011856 -0.002861 0.001969 0.349495 -0.029518 0.419817 13 H -0.004169 -0.015133 0.005246 0.010746 0.001831 0.000483 14 H -0.063361 0.434671 -0.079117 -0.000399 -0.000019 -0.000470 15 Na 0.007585 -0.016934 0.000157 -0.001263 -0.000246 -0.000052 13 14 15 1 N -0.119661 0.000701 -0.003166 2 C 0.434577 -0.005333 0.014892 3 N -0.134552 -0.002799 0.059351 4 C -0.070504 0.022139 0.087732 5 C -0.022337 -0.002244 -0.183062 6 C 0.109694 -0.064323 0.002788 7 N -0.004169 -0.063361 0.007585 8 C -0.015133 0.434671 -0.016934 9 N 0.005246 -0.079117 0.000157 10 N 0.010746 -0.000399 -0.001263 11 H 0.001831 -0.000019 -0.000246 12 H 0.000483 -0.000470 -0.000052 13 H 0.583211 -0.000203 -0.009184 14 H -0.000203 0.556980 -0.000917 15 Na -0.009184 -0.000917 10.080990 Mulliken charges: 1 1 N -0.337403 2 C -0.015028 3 N -0.378016 4 C -0.560418 5 C 0.909119 6 C -0.533039 7 N -0.425221 8 C 0.149726 9 N -0.389228 10 N -0.405198 11 H 0.295875 12 H 0.292855 13 H 0.229955 14 H 0.204693 15 Na 0.961328 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.337403 2 C 0.214927 3 N -0.378016 4 C -0.560418 5 C 0.909119 6 C -0.533039 7 N -0.425221 8 C 0.354419 9 N -0.389228 10 N 0.183532 15 Na 0.961328 Electronic spatial extent (au): = 1744.8971 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9343 Y= 13.2987 Z= -4.3353 Tot= 14.0187 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.6868 YY= -18.8882 ZZ= -52.8581 XY= 17.2509 XZ= -8.4753 YZ= -25.5153 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5425 YY= 28.2562 ZZ= -5.7137 XY= 17.2509 XZ= -8.4753 YZ= -25.5153 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.6952 YYY= 184.1803 ZZZ= 12.8903 XYY= 37.1171 XXY= 3.1576 XXZ= 13.4162 XZZ= 5.0497 YZZ= 34.9847 YYZ= -66.2698 XYZ= -11.9039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -974.3323 YYYY= -191.9892 ZZZZ= -176.5689 XXXY= -14.4259 XXXZ= 53.6966 YYYX= 200.7956 YYYZ= -184.8871 ZZZX= 47.0317 ZZZY= 68.0860 XXYY= -217.9008 XXZZ= -180.5101 YYZZ= -14.9099 XXYZ= 0.3618 YYXZ= -91.5953 ZZXY= 52.2997 N-N= 5.873576582563D+02 E-N=-2.654404906645D+03 KE= 6.270477453972D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=7. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.004926728 -0.005146731 0.002126320 2 6 0.005774957 -0.000340340 -0.000802123 3 7 -0.002188380 0.004010331 -0.001102974 4 6 -0.001473372 -0.005456057 0.002367761 5 6 0.001334766 0.003055359 -0.002532638 6 6 0.000332275 0.004874364 0.001607066 7 7 0.003211781 -0.004984443 0.001548392 8 6 -0.005182053 -0.000065140 0.000856719 9 7 0.002629698 0.003916633 -0.001859835 10 7 -0.002382448 -0.004258617 -0.002633716 11 1 0.000887118 0.001001508 0.000645468 12 1 0.000338639 0.001353212 0.000882901 13 1 -0.000988269 0.000966108 -0.000179605 14 1 0.001408418 -0.000619829 -0.000004605 15 11 0.001223601 0.001693642 -0.000919130 ------------------------------------------------------------------- Cartesian Forces: Max 0.005774957 RMS 0.002704213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004679442 RMS 0.001327315 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02035 0.02050 0.02102 0.02121 0.02145 Eigenvalues --- 0.02261 0.02275 0.02340 0.02454 0.02478 Eigenvalues --- 0.02553 0.03497 0.06355 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.23277 0.23463 0.24987 Eigenvalues --- 0.24989 0.24995 0.24999 0.25000 0.35204 Eigenvalues --- 0.35518 0.38057 0.43602 0.46061 0.46148 Eigenvalues --- 0.46888 0.50298 0.50577 0.51174 0.51836 Eigenvalues --- 0.54110 0.54658 0.55130 0.58043 RFO step: Lambda=-6.39285223D-04 EMin= 2.03549255D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00838209 RMS(Int)= 0.00023699 Iteration 2 RMS(Cart)= 0.00017267 RMS(Int)= 0.00018503 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00018503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54163 0.00468 0.00000 0.00844 0.00844 2.55008 R2 2.54740 -0.00137 0.00000 -0.00250 -0.00249 2.54490 R3 2.51473 -0.00020 0.00000 -0.00021 -0.00021 2.51452 R4 2.05346 0.00138 0.00000 0.00393 0.00393 2.05738 R5 2.56940 0.00313 0.00000 0.00592 0.00591 2.57531 R6 4.53251 0.00228 0.00000 0.03554 0.03554 4.56805 R7 2.67058 -0.00087 0.00000 -0.00215 -0.00216 2.66842 R8 2.56812 0.00083 0.00000 0.00153 0.00152 2.56964 R9 2.65046 0.00179 0.00000 0.00378 0.00378 2.65424 R10 2.60033 0.00310 0.00000 0.00624 0.00624 2.60657 R11 2.58699 0.00172 0.00000 0.00336 0.00336 2.59035 R12 2.53849 -0.00045 0.00000 -0.00076 -0.00075 2.53774 R13 2.56828 0.00231 0.00000 0.00434 0.00434 2.57262 R14 2.04842 0.00154 0.00000 0.00432 0.00432 2.05274 R15 1.90762 -0.00049 0.00000 -0.00107 -0.00107 1.90656 R16 1.90665 -0.00033 0.00000 -0.00071 -0.00071 1.90594 A1 2.06434 -0.00246 0.00000 -0.00992 -0.00990 2.05444 A2 2.23823 0.00218 0.00000 0.01020 0.01020 2.24843 A3 2.01406 -0.00125 0.00000 -0.00613 -0.00613 2.00794 A4 2.03089 -0.00092 0.00000 -0.00408 -0.00408 2.02682 A5 1.98075 -0.00198 0.00000 -0.00772 -0.00773 1.97301 A6 2.36768 0.00104 0.00000 0.00403 0.00404 2.37172 A7 1.93447 0.00093 0.00000 0.00361 0.00362 1.93809 A8 2.15350 0.00083 0.00000 0.00318 0.00317 2.15667 A9 2.22460 -0.00151 0.00000 -0.00561 -0.00560 2.21900 A10 1.90508 0.00068 0.00000 0.00244 0.00244 1.90752 A11 2.05054 -0.00022 0.00000 -0.00151 -0.00151 2.04904 A12 1.90466 0.00125 0.00000 0.00505 0.00504 1.90970 A13 2.32797 -0.00103 0.00000 -0.00357 -0.00357 2.32440 A14 2.07900 0.00166 0.00000 0.00581 0.00575 2.08475 A15 2.06607 -0.00109 0.00000 -0.00426 -0.00433 2.06173 A16 2.13753 -0.00059 0.00000 -0.00226 -0.00234 2.13520 A17 1.77901 -0.00265 0.00000 -0.01089 -0.01088 1.76813 A18 2.05041 0.00268 0.00000 0.01183 0.01184 2.06225 A19 2.11960 -0.00141 0.00000 -0.00633 -0.00633 2.11327 A20 2.11318 -0.00127 0.00000 -0.00551 -0.00551 2.10767 A21 1.78561 -0.00196 0.00000 -0.00844 -0.00844 1.77718 A22 2.04158 -0.00110 0.00000 -0.01612 -0.01689 2.02470 A23 2.04598 -0.00122 0.00000 -0.01691 -0.01767 2.02830 A24 2.02445 0.00068 0.00000 -0.00710 -0.00808 2.01636 D1 -0.00308 0.00008 0.00000 0.00349 0.00348 0.00040 D2 3.14064 0.00007 0.00000 0.00324 0.00323 -3.13932 D3 0.00498 -0.00023 0.00000 -0.00978 -0.00979 -0.00480 D4 -3.10083 0.00026 0.00000 0.01190 0.01193 -3.08890 D5 -0.00145 0.00005 0.00000 0.00189 0.00188 0.00043 D6 3.11130 -0.00005 0.00000 -0.00165 -0.00165 3.10965 D7 3.13800 0.00006 0.00000 0.00214 0.00213 3.14013 D8 -0.03243 -0.00004 0.00000 -0.00140 -0.00140 -0.03383 D9 0.00399 -0.00002 0.00000 -0.00071 -0.00070 0.00329 D10 -3.13481 -0.00007 0.00000 -0.00274 -0.00271 -3.13753 D11 -3.11604 0.00003 0.00000 0.00188 0.00188 -3.11416 D12 0.02834 -0.00001 0.00000 -0.00015 -0.00014 0.02820 D13 -0.00211 -0.00012 0.00000 -0.00542 -0.00542 -0.00752 D14 -3.13824 -0.00002 0.00000 -0.00101 -0.00099 -3.13924 D15 3.13714 -0.00008 0.00000 -0.00373 -0.00373 3.13342 D16 0.00101 0.00001 0.00000 0.00068 0.00070 0.00171 D17 3.13839 0.00003 0.00000 0.00117 0.00115 3.13954 D18 -0.00074 -0.00001 0.00000 -0.00062 -0.00063 -0.00137 D19 -0.00261 0.00023 0.00000 0.01063 0.01068 0.00807 D20 3.10167 -0.00028 0.00000 -0.01201 -0.01202 3.08964 D21 3.13189 0.00012 0.00000 0.00494 0.00499 3.13688 D22 -0.04702 -0.00040 0.00000 -0.01770 -0.01771 -0.06473 D23 -0.00078 -0.00001 0.00000 -0.00039 -0.00040 -0.00119 D24 -3.13571 0.00011 0.00000 0.00497 0.00496 -3.13075 D25 -0.32590 -0.00133 0.00000 -0.04033 -0.04002 -0.36592 D26 -2.84921 0.00105 0.00000 0.02650 0.02625 -2.82296 D27 2.85274 -0.00087 0.00000 -0.01806 -0.01781 2.83493 D28 0.32944 0.00151 0.00000 0.04877 0.04846 0.37790 D29 0.00034 -0.00000 0.00000 -0.00001 -0.00000 0.00033 D30 3.14149 0.00003 0.00000 0.00128 0.00128 -3.14041 D31 0.00026 0.00001 0.00000 0.00041 0.00041 0.00067 D32 -3.14090 -0.00002 0.00000 -0.00088 -0.00087 3.14141 Item Value Threshold Converged? Maximum Force 0.004679 0.000450 NO RMS Force 0.001327 0.000300 NO Maximum Displacement 0.036789 0.001800 NO RMS Displacement 0.008442 0.001200 NO Predicted change in Energy=-3.177454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.054061 0.261137 0.058806 2 6 0 -1.480475 1.376037 -0.440184 3 7 0 -0.198458 1.603388 -0.714618 4 6 0 0.603586 0.536871 -0.438066 5 6 0 0.125228 -0.685659 0.082055 6 6 0 -1.253542 -0.787314 0.329973 7 7 0 1.181575 -1.556059 0.252666 8 6 0 2.211502 -0.806804 -0.173104 9 7 0 1.950927 0.458047 -0.603905 10 7 0 -1.834636 -1.945327 0.777518 11 1 0 -2.753846 -1.851164 1.182584 12 1 0 -1.222523 -2.602379 1.236685 13 1 0 -2.166734 2.196958 -0.641296 14 1 0 3.225355 -1.196751 -0.175603 15 11 0 1.079975 3.433625 -1.641557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.349442 0.000000 3 N 2.417248 1.330628 0.000000 4 C 2.717720 2.246668 1.362797 0.000000 5 C 2.376187 2.664884 2.445239 1.412066 0.000000 6 C 1.346704 2.307537 2.814219 2.406714 1.404565 7 N 3.716063 4.020415 3.580815 2.278494 1.379338 8 C 4.403329 4.297304 3.451111 2.112122 2.105307 9 N 4.064221 3.555845 2.438016 1.359795 2.260924 10 N 2.330918 3.555234 4.182933 3.685631 2.431358 11 H 2.492868 3.830101 4.697160 4.427366 3.295244 12 H 3.206022 4.325069 4.748133 3.999294 2.612167 13 H 2.061611 1.088719 2.057137 3.236026 3.753106 14 H 5.482027 5.369737 4.455762 3.154046 3.152521 15 Na 4.772640 3.497552 2.417307 3.172778 4.566276 6 7 8 9 10 6 C 0.000000 7 N 2.554748 0.000000 8 C 3.501427 1.342912 0.000000 9 N 3.562537 2.319965 1.361373 0.000000 10 N 1.370752 3.086183 4.309426 4.692017 0.000000 11 H 2.027223 4.054549 5.251976 5.537047 1.008906 12 H 2.029174 2.800493 4.123605 4.777526 1.008580 13 H 3.268511 5.108373 5.330172 4.469938 4.391110 14 H 4.525899 2.118857 1.086262 2.132127 5.203107 15 Na 5.210428 5.338104 4.627953 3.269457 6.578754 11 12 13 14 15 11 H 0.000000 12 H 1.706518 0.000000 13 H 4.478675 5.239464 0.000000 14 H 6.166342 4.873804 6.388173 0.000000 15 Na 7.113575 7.072419 3.615382 5.309620 0.000000 Symmetry turned off by external request. Stoichiometry C5H4N5Na Framework group C1[X(C5H4N5Na)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6844692 0.9017385 0.5875777 Standard basis: 6-311++G(d,p) (5D, 7F) 278 basis functions, 446 primitive gaussians, 289 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.5688754460 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.8300 1.100 -2.054061 0.261137 0.058806 2 C 2 1.9255 1.100 -1.480475 1.376037 -0.440184 3 N 3 1.8300 1.100 -0.198458 1.603388 -0.714618 4 C 4 1.9255 1.100 0.603586 0.536871 -0.438066 5 C 5 1.9255 1.100 0.125228 -0.685659 0.082055 6 C 6 1.9255 1.100 -1.253542 -0.787314 0.329973 7 N 7 1.8300 1.100 1.181575 -1.556059 0.252666 8 C 8 1.9255 1.100 2.211502 -0.806804 -0.173104 9 N 9 1.8300 1.100 1.950927 0.458047 -0.603905 10 N 10 1.8300 1.100 -1.834636 -1.945327 0.777518 11 H 11 1.4430 1.100 -2.753846 -1.851164 1.182584 12 H 12 1.4430 1.100 -1.222523 -2.602379 1.236685 13 H 13 1.4430 1.100 -2.166734 2.196958 -0.641296 14 H 14 1.4430 1.100 3.225355 -1.196751 -0.175603 15 Na 15 1.4915 1.100 1.079975 3.433625 -1.641557 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 278 RedAO= T EigKep= 1.68D-06 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Initial guess from the checkpoint file: "Ad_Na-N3_CCSD_opt.chk" B after Tr= -0.000414 -0.000429 -0.002904 Rot= 1.000000 -0.000785 0.000502 -0.000077 Ang= -0.11 deg. ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.21D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6032172. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1398. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1365 934. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1398. Iteration 1 A^-1*A deviation from orthogonality is 4.06D-15 for 1339 1314. Error on total polarization charges = 0.01556 SCF Done: E(RHF) = -625.999677005 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0016 ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.21D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 16 278 NBasis= 278 NAE= 40 NBE= 40 NFC= 15 NFV= 0 NROrb= 263 NOA= 25 NOB= 25 NVA= 238 NVB= 238 **** Warning!!: The largest alpha MO coefficient is 0.17840563D+03 Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 6440687667 LASXX= 213501400 LTotXX= 213501400 LenRXX= 429410550 LTotAB= 215909150 MaxLAS= 262710700 LenRXY= 0 NonZer= 642911950 LenScr= 968150016 LnRSAI= 262710700 LnScr1= 395612160 LExtra= 0 Total= 2055883426 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 25. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7664453172D-01 E2= -0.2172379157D+00 alpha-beta T2 = 0.3738133240D+00 E2= -0.1117290548D+01 beta-beta T2 = 0.7664453172D-01 E2= -0.2172379157D+00 ANorm= 0.1235759842D+01 E2 = -0.1551766380D+01 EUMP2 = -0.62755144338506D+03 Keep R2 and R3 ints in memory in canonical form, NReq=1516220719. CIDS: In Core Option IDoMem= 1. Iterations= 50 Convergence= 0.100D-07 Produce multiple copies of IABC intergrals Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. MP4(R+Q)= 0.43068817D-01 E3= 0.76049739D-02 EUMP3= -0.62754383841D+03 E4(DQ)= 0.36233046D-02 UMP4(DQ)= -0.62754021511D+03 E4(SDQ)= -0.17424390D-01 UMP4(SDQ)= -0.62756126280D+03 DE(Corr)= -1.5006703 E(Corr)= -627.50034733 NORM(A)= 0.12231518D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5557529 E(CORR)= -627.55542994 Delta=-5.51D-02 NORM(A)= 0.12437714D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5543966 E(CORR)= -627.55407358 Delta= 1.36D-03 NORM(A)= 0.12487017D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5589553 E(CORR)= -627.55863234 Delta=-4.56D-03 NORM(A)= 0.12504594D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5595278 E(CORR)= -627.55920481 Delta=-5.72D-04 NORM(A)= 0.12512552D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5596024 E(CORR)= -627.55927939 Delta=-7.46D-05 NORM(A)= 0.12514565D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5596142 E(CORR)= -627.55929123 Delta=-1.18D-05 NORM(A)= 0.12514736D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5596167 E(CORR)= -627.55929372 Delta=-2.49D-06 NORM(A)= 0.12515051D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5596082 E(CORR)= -627.55928521 Delta= 8.50D-06 NORM(A)= 0.12515041D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5596141 E(CORR)= -627.55929115 Delta=-5.94D-06 NORM(A)= 0.12515073D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5596141 E(CORR)= -627.55929106 Delta= 9.10D-08 NORM(A)= 0.12515094D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5596161 E(CORR)= -627.55929307 Delta=-2.01D-06 NORM(A)= 0.12515109D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5596164 E(CORR)= -627.55929337 Delta=-2.98D-07 NORM(A)= 0.12515119D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5596167 E(CORR)= -627.55929367 Delta=-3.00D-07 NORM(A)= 0.12515124D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5596168 E(CORR)= -627.55929376 Delta=-9.63D-08 NORM(A)= 0.12515127D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5596168 E(CORR)= -627.55929379 Delta=-2.72D-08 NORM(A)= 0.12515128D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5596168 E(CORR)= -627.55929380 Delta=-6.65D-09 NORM(A)= 0.12515128D+01 Wavefunction amplitudes converged. E(Corr)= -627.55929380 Largest amplitude= 2.60D-02 Z-amplitude iterations Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5078840 E(Z)= -627.50756097 Delta= 5.17D-02 NORM(A)= 0.12516063D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5078977 E(Z)= -627.50757470 Delta=-1.37D-05 NORM(A)= 0.12516115D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5078938 E(Z)= -627.50757076 Delta= 3.94D-06 NORM(A)= 0.12519229D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5079312 E(Z)= -627.50760816 Delta=-3.74D-05 NORM(A)= 0.12518066D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5079171 E(Z)= -627.50759410 Delta= 1.41D-05 NORM(A)= 0.12299956D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5053297 E(Z)= -627.50500672 Delta= 2.59D-03 NORM(A)= 0.12299834D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5053251 E(Z)= -627.50500206 Delta= 4.66D-06 NORM(A)= 0.12299843D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5053261 E(Z)= -627.50500308 Delta=-1.02D-06 NORM(A)= 0.12299820D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5053266 E(Z)= -627.50500362 Delta=-5.34D-07 NORM(A)= 0.12299831D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5053259 E(Z)= -627.50500295 Delta= 6.72D-07 NORM(A)= 0.12299839D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5053263 E(Z)= -627.50500328 Delta=-3.37D-07 NORM(A)= 0.12299842D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5053263 E(Z)= -627.50500334 Delta=-6.20D-08 NORM(A)= 0.12299844D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5053263 E(Z)= -627.50500331 Delta= 3.06D-08 NORM(A)= 0.12299844D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5053263 E(Z)= -627.50500330 Delta= 9.64D-09 NORM(A)= 0.12299851D+01 Z-amplitudes converged. Discarding MO integrals. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=764199802. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.45D-03 Max=3.86D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.42D-04 Max=1.11D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.47D-04 Max=4.19D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.54D-05 Max=1.66D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.42D-05 Max=6.74D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.79D-06 Max=1.75D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.41D-06 Max=5.57D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.19D-06 Max=3.13D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.99D-07 Max=7.92D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.20D-07 Max=2.70D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.63D-08 Max=1.37D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.20D-08 Max=2.29D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.38D-09 Max=7.40D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.82D-09 Max=4.79D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.25D-10 Max=9.68D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.09D-10 Max=4.10D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=6.05D-11 Max=1.29D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=1.79D-11 Max=3.93D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=7. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000567931 -0.001350833 0.000667257 2 6 0.001537588 0.001588584 -0.000697362 3 7 -0.002371695 -0.000145820 0.000255334 4 6 -0.000461774 -0.002225375 0.001289791 5 6 -0.001880778 0.001631350 -0.001076813 6 6 0.001174376 0.003311113 -0.000557888 7 7 0.001304503 0.000445612 -0.000036791 8 6 0.001097123 -0.001073544 0.000221909 9 7 0.000442391 -0.000194097 -0.000037389 10 7 -0.001155624 -0.003412580 -0.001964556 11 1 -0.000188787 0.000366787 0.001136141 12 1 0.000275311 0.000045250 0.001324900 13 1 -0.000239861 0.000016436 0.000061250 14 1 0.000272552 -0.000034731 -0.000041607 15 11 0.000762605 0.001031847 -0.000544176 ------------------------------------------------------------------- Cartesian Forces: Max 0.003412580 RMS 0.001222720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003154522 RMS 0.000678999 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.13D-04 DEPred=-3.18D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 9.47D-02 DXNew= 5.0454D-01 2.8411D-01 Trust test= 1.30D+00 RLast= 9.47D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01900 0.02045 0.02092 0.02121 0.02191 Eigenvalues --- 0.02266 0.02272 0.02338 0.02452 0.02458 Eigenvalues --- 0.02498 0.02555 0.05882 0.15887 0.16000 Eigenvalues --- 0.16000 0.16043 0.22999 0.24784 0.24876 Eigenvalues --- 0.24982 0.24986 0.24996 0.30611 0.35146 Eigenvalues --- 0.35415 0.37848 0.43705 0.45942 0.46123 Eigenvalues --- 0.46590 0.48158 0.50494 0.51085 0.52350 Eigenvalues --- 0.54292 0.55070 0.57194 0.57934 RFO step: Lambda=-2.54156819D-04 EMin= 1.90004588D-02 Quartic linear search produced a step of 0.38824. Iteration 1 RMS(Cart)= 0.01154026 RMS(Int)= 0.00048478 Iteration 2 RMS(Cart)= 0.00033888 RMS(Int)= 0.00036506 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00036506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55008 0.00152 0.00328 0.00410 0.00738 2.55746 R2 2.54490 -0.00014 -0.00097 -0.00043 -0.00140 2.54350 R3 2.51452 -0.00070 -0.00008 -0.00147 -0.00155 2.51297 R4 2.05738 0.00015 0.00152 0.00069 0.00222 2.05960 R5 2.57531 0.00161 0.00230 0.00435 0.00664 2.58195 R6 4.56805 0.00139 0.01380 0.03054 0.04434 4.61239 R7 2.66842 -0.00143 -0.00084 -0.00494 -0.00578 2.66263 R8 2.56964 0.00137 0.00059 0.00356 0.00415 2.57379 R9 2.65424 -0.00019 0.00147 -0.00070 0.00077 2.65502 R10 2.60657 0.00173 0.00242 0.00490 0.00732 2.61389 R11 2.59035 0.00315 0.00130 0.00858 0.00989 2.60023 R12 2.53774 -0.00029 -0.00029 -0.00062 -0.00091 2.53683 R13 2.57262 0.00024 0.00169 0.00085 0.00254 2.57516 R14 2.05274 0.00027 0.00168 0.00114 0.00282 2.05556 R15 1.90656 0.00066 -0.00041 0.00194 0.00153 1.90808 R16 1.90594 0.00074 -0.00027 0.00220 0.00192 1.90786 A1 2.05444 -0.00019 -0.00384 -0.00097 -0.00480 2.04964 A2 2.24843 -0.00026 0.00396 -0.00074 0.00322 2.25165 A3 2.00794 -0.00007 -0.00238 -0.00140 -0.00378 2.00416 A4 2.02682 0.00033 -0.00158 0.00214 0.00056 2.02737 A5 1.97301 -0.00003 -0.00300 0.00004 -0.00297 1.97005 A6 2.37172 0.00008 0.00157 0.00038 0.00195 2.37367 A7 1.93809 -0.00005 0.00141 -0.00035 0.00106 1.93915 A8 2.15667 -0.00005 0.00123 -0.00039 0.00084 2.15750 A9 2.21900 -0.00002 -0.00218 0.00006 -0.00212 2.21688 A10 1.90752 0.00007 0.00095 0.00033 0.00128 1.90880 A11 2.04904 0.00038 -0.00058 0.00140 0.00080 2.04984 A12 1.90970 -0.00054 0.00196 -0.00284 -0.00091 1.90878 A13 2.32440 0.00016 -0.00139 0.00133 -0.00009 2.32431 A14 2.08475 0.00016 0.00223 0.00063 0.00285 2.08760 A15 2.06173 0.00030 -0.00168 0.00191 0.00019 2.06192 A16 2.13520 -0.00046 -0.00091 -0.00224 -0.00318 2.13201 A17 1.76813 0.00098 -0.00422 0.00534 0.00112 1.76925 A18 2.06225 -0.00115 0.00460 -0.00645 -0.00186 2.06040 A19 2.11327 0.00066 -0.00246 0.00393 0.00147 2.11474 A20 2.10767 0.00049 -0.00214 0.00253 0.00039 2.10805 A21 1.77718 0.00064 -0.00328 0.00361 0.00033 1.77751 A22 2.02470 -0.00052 -0.00656 -0.01391 -0.02190 2.00280 A23 2.02830 -0.00032 -0.00686 -0.01217 -0.02046 2.00784 A24 2.01636 -0.00028 -0.00314 -0.01396 -0.01909 1.99728 D1 0.00040 0.00001 0.00135 0.00017 0.00152 0.00192 D2 -3.13932 0.00001 0.00125 0.00044 0.00170 -3.13762 D3 -0.00480 -0.00000 -0.00380 0.00002 -0.00378 -0.00858 D4 -3.08890 -0.00007 0.00463 -0.00556 -0.00090 -3.08979 D5 0.00043 -0.00005 0.00073 -0.00274 -0.00202 -0.00159 D6 3.10965 0.00001 -0.00064 0.00060 -0.00004 3.10961 D7 3.14013 -0.00005 0.00083 -0.00302 -0.00220 3.13793 D8 -0.03383 0.00000 -0.00054 0.00032 -0.00022 -0.03405 D9 0.00329 0.00008 -0.00027 0.00531 0.00504 0.00834 D10 -3.13753 0.00003 -0.00105 0.00179 0.00075 -3.13677 D11 -3.11416 0.00004 0.00073 0.00280 0.00353 -3.11063 D12 0.02820 -0.00001 -0.00005 -0.00071 -0.00076 0.02744 D13 -0.00752 -0.00008 -0.00210 -0.00537 -0.00747 -0.01500 D14 -3.13924 0.00006 -0.00039 0.00421 0.00383 -3.13540 D15 3.13342 -0.00004 -0.00145 -0.00240 -0.00385 3.12957 D16 0.00171 0.00011 0.00027 0.00718 0.00746 0.00917 D17 3.13954 -0.00002 0.00045 -0.00112 -0.00070 3.13884 D18 -0.00137 -0.00006 -0.00025 -0.00422 -0.00448 -0.00586 D19 0.00807 0.00004 0.00415 0.00241 0.00658 0.01465 D20 3.08964 0.00014 -0.00467 0.00838 0.00371 3.09335 D21 3.13688 -0.00015 0.00194 -0.01001 -0.00804 3.12884 D22 -0.06473 -0.00006 -0.00688 -0.00405 -0.01092 -0.07565 D23 -0.00119 -0.00010 -0.00016 -0.00657 -0.00675 -0.00793 D24 -3.13075 0.00008 0.00193 0.00510 0.00701 -3.12374 D25 -0.36592 -0.00072 -0.01554 -0.02383 -0.03873 -0.40465 D26 -2.82296 0.00093 0.01019 0.03676 0.04635 -2.77661 D27 2.83493 -0.00082 -0.00691 -0.02968 -0.03598 2.79895 D28 0.37790 0.00084 0.01882 0.03091 0.04909 0.42699 D29 0.00033 0.00007 -0.00000 0.00426 0.00426 0.00459 D30 -3.14041 0.00004 0.00050 0.00260 0.00309 -3.13732 D31 0.00067 -0.00000 0.00016 -0.00007 0.00008 0.00075 D32 3.14141 0.00002 -0.00034 0.00159 0.00125 -3.14052 Item Value Threshold Converged? Maximum Force 0.003155 0.000450 NO RMS Force 0.000679 0.000300 NO Maximum Displacement 0.041982 0.001800 NO RMS Displacement 0.011604 0.001200 NO Predicted change in Energy=-1.625462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.061068 0.254498 0.052334 2 6 0 -1.482769 1.373933 -0.441616 3 7 0 -0.201544 1.604081 -0.713425 4 6 0 0.600683 0.533114 -0.437260 5 6 0 0.121058 -0.690098 0.071670 6 6 0 -1.258071 -0.792062 0.319784 7 7 0 1.181327 -1.560687 0.248248 8 6 0 2.212315 -0.810919 -0.172507 9 7 0 1.950642 0.456060 -0.600629 10 7 0 -1.838054 -1.958248 0.763591 11 1 0 -2.742816 -1.842310 1.196589 12 1 0 -1.216956 -2.584286 1.255122 13 1 0 -2.170991 2.195663 -0.639039 14 1 0 3.228112 -1.199973 -0.172781 15 11 0 1.092005 3.455841 -1.638127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.353348 0.000000 3 N 2.421897 1.329806 0.000000 4 C 2.720707 2.246724 1.366311 0.000000 5 C 2.377879 2.663822 2.446161 1.409006 0.000000 6 C 1.345965 2.306893 2.815185 2.405031 1.404975 7 N 3.721075 4.023097 3.585094 2.278392 1.383212 8 C 4.409928 4.301121 3.457098 2.115153 2.108927 9 N 4.069497 3.557540 2.441840 1.361990 2.261204 10 N 2.334923 3.561205 4.189263 3.687324 2.434148 11 H 2.484090 3.823042 4.688690 4.414870 3.285545 12 H 3.196547 4.314750 4.738000 3.985743 2.603610 13 H 2.063541 1.089892 2.057723 3.238358 3.753160 14 H 5.490135 5.374910 4.462909 3.158627 3.158087 15 Na 4.800846 3.520716 2.440771 3.197783 4.588568 6 7 8 9 10 6 C 0.000000 7 N 2.558625 0.000000 8 C 3.505179 1.342432 0.000000 9 N 3.563819 2.319419 1.362716 0.000000 10 N 1.375985 3.088736 4.312555 4.695124 0.000000 11 H 2.018978 4.046919 5.243234 5.526395 1.009714 12 H 2.022032 2.795230 4.116169 4.766675 1.009598 13 H 3.267915 5.112287 5.335781 4.473875 4.396953 14 H 4.531539 2.120545 1.087753 2.134813 5.207476 15 Na 5.234592 5.360218 4.648481 3.288214 6.608014 11 12 13 14 15 11 H 0.000000 12 H 1.697705 0.000000 13 H 4.472330 5.229334 0.000000 14 H 6.159525 4.869687 6.395159 0.000000 15 Na 7.128244 7.084160 3.637770 5.327926 0.000000 Symmetry turned off by external request. Stoichiometry C5H4N5Na Framework group C1[X(C5H4N5Na)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6812449 0.8948902 0.5843262 Standard basis: 6-311++G(d,p) (5D, 7F) 278 basis functions, 446 primitive gaussians, 289 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.5697318094 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.8300 1.100 -2.061068 0.254498 0.052334 2 C 2 1.9255 1.100 -1.482769 1.373933 -0.441616 3 N 3 1.8300 1.100 -0.201544 1.604081 -0.713425 4 C 4 1.9255 1.100 0.600683 0.533114 -0.437260 5 C 5 1.9255 1.100 0.121058 -0.690098 0.071670 6 C 6 1.9255 1.100 -1.258071 -0.792062 0.319784 7 N 7 1.8300 1.100 1.181327 -1.560687 0.248248 8 C 8 1.9255 1.100 2.212315 -0.810919 -0.172507 9 N 9 1.8300 1.100 1.950642 0.456060 -0.600629 10 N 10 1.8300 1.100 -1.838054 -1.958248 0.763591 11 H 11 1.4430 1.100 -2.742816 -1.842310 1.196589 12 H 12 1.4430 1.100 -1.216956 -2.584286 1.255122 13 H 13 1.4430 1.100 -2.170991 2.195663 -0.639039 14 H 14 1.4430 1.100 3.228112 -1.199973 -0.172781 15 Na 15 1.4915 1.100 1.092005 3.455841 -1.638127 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 278 RedAO= T EigKep= 1.71D-06 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Initial guess from the checkpoint file: "Ad_Na-N3_CCSD_opt.chk" B after Tr= -0.001732 -0.002185 -0.006379 Rot= 0.999998 -0.001502 0.001054 -0.000044 Ang= -0.21 deg. ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.21D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6057723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1387. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1405 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1416. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-14 for 1342 1317. Error on total polarization charges = 0.01554 SCF Done: E(RHF) = -625.999187034 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0016 ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.21D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 16 278 NBasis= 278 NAE= 40 NBE= 40 NFC= 15 NFV= 0 NROrb= 263 NOA= 25 NOB= 25 NVA= 238 NVB= 238 **** Warning!!: The largest alpha MO coefficient is 0.17108906D+03 Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 6440687854 LASXX= 213501400 LTotXX= 213501400 LenRXX= 429410550 LTotAB= 215909150 MaxLAS= 262566050 LenRXY= 0 NonZer= 642911950 LenScr= 968150016 LnRSAI= 262566050 LnScr1= 395394048 LExtra= 0 Total= 2055520664 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 25. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7673783118D-01 E2= -0.2172572716D+00 alpha-beta T2 = 0.3744337435D+00 E2= -0.1117860577D+01 beta-beta T2 = 0.7673783118D-01 E2= -0.2172572716D+00 ANorm= 0.1236086326D+01 E2 = -0.1552375120D+01 EUMP2 = -0.62755156215381D+03 Keep R2 and R3 ints in memory in canonical form, NReq=1516220719. CIDS: In Core Option IDoMem= 1. Iterations= 50 Convergence= 0.100D-07 Produce multiple copies of IABC intergrals Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. MP4(R+Q)= 0.43142484D-01 E3= 0.76265047D-02 EUMP3= -0.62754393565D+03 E4(DQ)= 0.36050844D-02 UMP4(DQ)= -0.62754033056D+03 E4(SDQ)= -0.17517116D-01 UMP4(SDQ)= -0.62756145277D+03 DE(Corr)= -1.5011817 E(Corr)= -627.50036871 NORM(A)= 0.12234839D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5564010 E(CORR)= -627.55558801 Delta=-5.52D-02 NORM(A)= 0.12441759D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5550493 E(CORR)= -627.55423635 Delta= 1.35D-03 NORM(A)= 0.12491360D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5596279 E(CORR)= -627.55881492 Delta=-4.58D-03 NORM(A)= 0.12509050D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602043 E(CORR)= -627.55939132 Delta=-5.76D-04 NORM(A)= 0.12517050D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602796 E(CORR)= -627.55946662 Delta=-7.53D-05 NORM(A)= 0.12519073D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602915 E(CORR)= -627.55947852 Delta=-1.19D-05 NORM(A)= 0.12519241D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602941 E(CORR)= -627.55948110 Delta=-2.58D-06 NORM(A)= 0.12519558D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602855 E(CORR)= -627.55947251 Delta= 8.59D-06 NORM(A)= 0.12519548D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602915 E(CORR)= -627.55947848 Delta=-5.98D-06 NORM(A)= 0.12519579D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602913 E(CORR)= -627.55947838 Delta= 1.02D-07 NORM(A)= 0.12519600D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602934 E(CORR)= -627.55948041 Delta=-2.03D-06 NORM(A)= 0.12519616D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602937 E(CORR)= -627.55948071 Delta=-2.97D-07 NORM(A)= 0.12519626D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602940 E(CORR)= -627.55948101 Delta=-3.04D-07 NORM(A)= 0.12519631D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602941 E(CORR)= -627.55948111 Delta=-9.70D-08 NORM(A)= 0.12519634D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602941 E(CORR)= -627.55948113 Delta=-2.77D-08 NORM(A)= 0.12519635D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602941 E(CORR)= -627.55948114 Delta=-5.82D-09 NORM(A)= 0.12519635D+01 Wavefunction amplitudes converged. E(Corr)= -627.55948114 Largest amplitude= 2.51D-02 Z-amplitude iterations Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084352 E(Z)= -627.50762223 Delta= 5.19D-02 NORM(A)= 0.12520989D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084551 E(Z)= -627.50764215 Delta=-1.99D-05 NORM(A)= 0.12521394D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084527 E(Z)= -627.50763969 Delta= 2.47D-06 NORM(A)= 0.12970886D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5132297 E(Z)= -627.51241678 Delta=-4.78D-03 NORM(A)= 0.12523558D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084795 E(Z)= -627.50766650 Delta= 4.75D-03 NORM(A)= 0.12303714D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058694 E(Z)= -627.50505647 Delta= 2.61D-03 NORM(A)= 0.12303585D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058646 E(Z)= -627.50505167 Delta= 4.80D-06 NORM(A)= 0.12303597D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058649 E(Z)= -627.50505192 Delta=-2.50D-07 NORM(A)= 0.12303579D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058666 E(Z)= -627.50505365 Delta=-1.73D-06 NORM(A)= 0.12303593D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058654 E(Z)= -627.50505247 Delta= 1.18D-06 NORM(A)= 0.12303604D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058660 E(Z)= -627.50505307 Delta=-5.98D-07 NORM(A)= 0.12303607D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058661 E(Z)= -627.50505309 Delta=-1.48D-08 NORM(A)= 0.12303609D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058660 E(Z)= -627.50505306 Delta= 2.15D-08 NORM(A)= 0.12303609D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058661 E(Z)= -627.50505310 Delta=-3.25D-08 NORM(A)= 0.12303609D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058660 E(Z)= -627.50505308 Delta= 1.82D-08 NORM(A)= 0.12303609D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058661 E(Z)= -627.50505309 Delta=-8.24D-09 NORM(A)= 0.12303608D+01 Z-amplitudes converged. Discarding MO integrals. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=764199802. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.46D-03 Max=3.83D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.43D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.48D-04 Max=4.43D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.56D-05 Max=1.50D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.44D-05 Max=6.70D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.81D-06 Max=1.73D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.40D-06 Max=5.55D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.17D-06 Max=3.02D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.00D-07 Max=7.90D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.19D-07 Max=2.59D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.64D-08 Max=1.36D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.19D-08 Max=2.16D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.23D-09 Max=7.09D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.77D-09 Max=4.77D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.04D-10 Max=8.53D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.03D-10 Max=4.24D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.65D-11 Max=1.04D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=1.65D-11 Max=3.39D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=7. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001915464 0.000174143 -0.000218803 2 6 -0.000859147 0.001167956 -0.000350938 3 7 -0.000778137 -0.002496593 0.000971792 4 6 0.001498172 0.001198843 -0.000898372 5 6 -0.000499581 -0.001056049 0.000469454 6 6 0.000930946 0.002024021 -0.000482775 7 7 -0.000925210 0.000997137 -0.000574328 8 6 0.000392097 0.000351424 0.000069685 9 7 -0.000720088 -0.000572056 0.000405044 10 7 -0.000360666 -0.001271049 -0.001135281 11 1 -0.000586185 -0.000165113 0.000874196 12 1 0.000111167 -0.000478211 0.000869609 13 1 0.000346645 -0.000513971 0.000112423 14 1 -0.000748295 0.000333574 -0.000002893 15 11 0.000282816 0.000305943 -0.000108814 ------------------------------------------------------------------- Cartesian Forces: Max 0.002496593 RMS 0.000880889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002174940 RMS 0.000512981 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.87D-04 DEPred=-1.63D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 5.0454D-01 3.2315D-01 Trust test= 1.15D+00 RLast= 1.08D-01 DXMaxT set to 3.23D-01 ITU= 1 1 0 Eigenvalues --- 0.01550 0.02067 0.02090 0.02135 0.02170 Eigenvalues --- 0.02248 0.02279 0.02340 0.02365 0.02461 Eigenvalues --- 0.02494 0.02555 0.05932 0.15966 0.16000 Eigenvalues --- 0.16005 0.16166 0.23995 0.24755 0.24970 Eigenvalues --- 0.24984 0.24992 0.25316 0.30759 0.35318 Eigenvalues --- 0.36259 0.38086 0.43876 0.45904 0.46105 Eigenvalues --- 0.47097 0.47841 0.50861 0.51125 0.53125 Eigenvalues --- 0.55015 0.55949 0.57608 0.63595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.03046199D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38360 -0.38360 Iteration 1 RMS(Cart)= 0.00532152 RMS(Int)= 0.00016049 Iteration 2 RMS(Cart)= 0.00004854 RMS(Int)= 0.00015391 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00015391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55746 -0.00077 0.00283 -0.00202 0.00081 2.55827 R2 2.54350 -0.00064 -0.00054 -0.00132 -0.00186 2.54165 R3 2.51297 -0.00074 -0.00060 -0.00106 -0.00165 2.51132 R4 2.05960 -0.00063 0.00085 -0.00188 -0.00103 2.05857 R5 2.58195 -0.00105 0.00255 -0.00284 -0.00029 2.58166 R6 4.61239 0.00042 0.01701 0.00202 0.01902 4.63141 R7 2.66263 0.00034 -0.00222 0.00206 -0.00016 2.66248 R8 2.57379 -0.00103 0.00159 -0.00288 -0.00129 2.57250 R9 2.65502 -0.00096 0.00030 -0.00189 -0.00159 2.65343 R10 2.61389 -0.00143 0.00281 -0.00391 -0.00110 2.61279 R11 2.60023 0.00217 0.00379 0.00279 0.00658 2.60681 R12 2.53683 -0.00013 -0.00035 -0.00019 -0.00054 2.53629 R13 2.57516 -0.00076 0.00097 -0.00156 -0.00059 2.57457 R14 2.05556 -0.00082 0.00108 -0.00253 -0.00145 2.05410 R15 1.90808 0.00088 0.00059 0.00155 0.00214 1.91022 R16 1.90786 0.00079 0.00074 0.00131 0.00205 1.90991 A1 2.04964 0.00082 -0.00184 0.00320 0.00136 2.05100 A2 2.25165 -0.00081 0.00123 -0.00328 -0.00205 2.24960 A3 2.00416 0.00034 -0.00145 0.00153 0.00008 2.00424 A4 2.02737 0.00047 0.00021 0.00174 0.00196 2.02933 A5 1.97005 0.00073 -0.00114 0.00283 0.00169 1.97173 A6 2.37367 -0.00024 0.00075 -0.00092 -0.00017 2.37350 A7 1.93915 -0.00049 0.00041 -0.00186 -0.00146 1.93770 A8 2.15750 -0.00048 0.00032 -0.00168 -0.00136 2.15615 A9 2.21688 0.00028 -0.00081 0.00067 -0.00015 2.21673 A10 1.90880 0.00020 0.00049 0.00102 0.00151 1.91031 A11 2.04984 0.00016 0.00031 0.00044 0.00074 2.05057 A12 1.90878 -0.00026 -0.00035 -0.00007 -0.00043 1.90835 A13 2.32431 0.00010 -0.00003 -0.00035 -0.00039 2.32392 A14 2.08760 -0.00043 0.00109 -0.00154 -0.00046 2.08714 A15 2.06192 0.00036 0.00007 0.00078 0.00085 2.06277 A16 2.13201 0.00006 -0.00122 0.00057 -0.00065 2.13136 A17 1.76925 0.00013 0.00043 -0.00139 -0.00097 1.76829 A18 2.06040 0.00011 -0.00071 0.00269 0.00197 2.06237 A19 2.11474 -0.00000 0.00056 -0.00119 -0.00063 2.11411 A20 2.10805 -0.00010 0.00015 -0.00150 -0.00135 2.10670 A21 1.77751 -0.00017 0.00013 -0.00218 -0.00205 1.77546 A22 2.00280 0.00020 -0.00840 0.00193 -0.00706 1.99574 A23 2.00784 0.00020 -0.00785 0.00144 -0.00699 2.00085 A24 1.99728 -0.00060 -0.00732 -0.00374 -0.01191 1.98537 D1 0.00192 -0.00005 0.00058 -0.00233 -0.00174 0.00018 D2 -3.13762 -0.00000 0.00065 0.00013 0.00078 -3.13684 D3 -0.00858 0.00001 -0.00145 -0.00063 -0.00208 -0.01066 D4 -3.08979 0.00002 -0.00034 0.00281 0.00247 -3.08732 D5 -0.00159 0.00004 -0.00077 0.00280 0.00202 0.00043 D6 3.10961 0.00011 -0.00001 0.00488 0.00486 3.11448 D7 3.13793 -0.00001 -0.00084 0.00031 -0.00053 3.13740 D8 -0.03405 0.00006 -0.00008 0.00239 0.00231 -0.03174 D9 0.00834 0.00001 0.00193 -0.00045 0.00149 0.00982 D10 -3.13677 0.00010 0.00029 0.00461 0.00490 -3.13187 D11 -3.11063 -0.00004 0.00135 -0.00199 -0.00064 -3.11127 D12 0.02744 0.00005 -0.00029 0.00307 0.00278 0.03022 D13 -0.01500 -0.00005 -0.00287 -0.00205 -0.00492 -0.01992 D14 -3.13540 -0.00004 0.00147 -0.00321 -0.00174 -3.13715 D15 3.12957 -0.00013 -0.00148 -0.00633 -0.00781 3.12176 D16 0.00917 -0.00011 0.00286 -0.00750 -0.00464 0.00453 D17 3.13884 -0.00004 -0.00027 -0.00163 -0.00191 3.13693 D18 -0.00586 0.00003 -0.00172 0.00283 0.00110 -0.00475 D19 0.01465 0.00004 0.00253 0.00256 0.00509 0.01974 D20 3.09335 0.00004 0.00142 -0.00103 0.00040 3.09376 D21 3.12884 0.00002 -0.00309 0.00407 0.00099 3.12983 D22 -0.07565 0.00001 -0.00419 0.00049 -0.00370 -0.07935 D23 -0.00793 0.00014 -0.00259 0.00850 0.00590 -0.00203 D24 -3.12374 0.00016 0.00269 0.00707 0.00975 -3.11399 D25 -0.40465 -0.00026 -0.01486 -0.00327 -0.01785 -0.42251 D26 -2.77661 0.00024 0.01778 -0.00118 0.01632 -2.76029 D27 2.79895 -0.00023 -0.01380 0.00034 -0.01319 2.78576 D28 0.42699 0.00027 0.01883 0.00243 0.02099 0.44798 D29 0.00459 -0.00013 0.00163 -0.00738 -0.00575 -0.00116 D30 -3.13732 -0.00005 0.00119 -0.00284 -0.00166 -3.13897 D31 0.00075 0.00006 0.00003 0.00304 0.00307 0.00382 D32 -3.14052 -0.00002 0.00048 -0.00149 -0.00101 -3.14153 Item Value Threshold Converged? Maximum Force 0.002175 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.017033 0.001800 NO RMS Displacement 0.005324 0.001200 NO Predicted change in Energy=-3.497086D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.060386 0.252858 0.050570 2 6 0 -1.483220 1.373247 -0.443724 3 7 0 -0.202414 1.602361 -0.714095 4 6 0 0.600324 0.531580 -0.439451 5 6 0 0.119375 -0.692513 0.065866 6 6 0 -1.258396 -0.793426 0.317171 7 7 0 1.178661 -1.563858 0.240015 8 6 0 2.210098 -0.810028 -0.171363 9 7 0 1.950376 0.457613 -0.597713 10 7 0 -1.839456 -1.963768 0.759434 11 1 0 -2.738055 -1.840224 1.205602 12 1 0 -1.216101 -2.579595 1.263083 13 1 0 -2.171718 2.194457 -0.639343 14 1 0 3.225558 -1.197806 -0.169290 15 11 0 1.099228 3.463709 -1.634809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.353779 0.000000 3 N 2.420316 1.328931 0.000000 4 C 2.719776 2.247126 1.366158 0.000000 5 C 2.375988 2.663711 2.445063 1.408922 0.000000 6 C 1.344981 2.307375 2.813965 2.404778 1.404133 7 N 3.718572 4.022400 3.583663 2.277501 1.382628 8 C 4.406361 4.299008 3.454619 2.112619 2.107418 9 N 4.067973 3.556920 2.441003 1.361308 2.261790 10 N 2.337676 3.565132 4.191476 3.690070 2.436010 11 H 2.484819 3.823778 4.686800 4.413210 3.283465 12 H 3.194651 4.313873 4.735562 3.984650 2.603441 13 H 2.063536 1.089350 2.057748 3.238724 3.752469 14 H 5.485797 5.371985 4.459680 3.155253 3.155788 15 Na 4.809702 3.529555 2.450838 3.205490 4.596367 6 7 8 9 10 6 C 0.000000 7 N 2.557102 0.000000 8 C 3.502770 1.342145 0.000000 9 N 3.563472 2.320276 1.362404 0.000000 10 N 1.379467 3.088488 4.312354 4.697634 0.000000 11 H 2.018535 4.043439 5.238469 5.523892 1.010845 12 H 2.021618 2.795224 4.114347 4.765897 1.010681 13 H 3.267495 5.111091 5.333503 4.473256 4.399751 14 H 4.528357 2.119272 1.086985 2.133085 5.206112 15 Na 5.243264 5.366350 4.651939 3.291904 6.620104 11 12 13 14 15 11 H 0.000000 12 H 1.693020 0.000000 13 H 4.472495 5.227237 0.000000 14 H 6.153675 4.867173 6.392104 0.000000 15 Na 7.136132 7.090843 3.647060 5.329048 0.000000 Symmetry turned off by external request. Stoichiometry C5H4N5Na Framework group C1[X(C5H4N5Na)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6835517 0.8922479 0.5834975 Standard basis: 6-311++G(d,p) (5D, 7F) 278 basis functions, 446 primitive gaussians, 289 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.4195017796 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.8300 1.100 -2.060386 0.252858 0.050570 2 C 2 1.9255 1.100 -1.483220 1.373247 -0.443724 3 N 3 1.8300 1.100 -0.202414 1.602361 -0.714095 4 C 4 1.9255 1.100 0.600324 0.531580 -0.439451 5 C 5 1.9255 1.100 0.119375 -0.692513 0.065866 6 C 6 1.9255 1.100 -1.258396 -0.793426 0.317171 7 N 7 1.8300 1.100 1.178661 -1.563858 0.240015 8 C 8 1.9255 1.100 2.210098 -0.810028 -0.171363 9 N 9 1.8300 1.100 1.950376 0.457613 -0.597713 10 N 10 1.8300 1.100 -1.839456 -1.963768 0.759434 11 H 11 1.4430 1.100 -2.738055 -1.840224 1.205602 12 H 12 1.4430 1.100 -1.216101 -2.579595 1.263083 13 H 13 1.4430 1.100 -2.171718 2.194457 -0.639343 14 H 14 1.4430 1.100 3.225558 -1.197806 -0.169290 15 Na 15 1.4915 1.100 1.099228 3.463709 -1.634809 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 278 RedAO= T EigKep= 1.71D-06 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Initial guess from the checkpoint file: "Ad_Na-N3_CCSD_opt.chk" B after Tr= -0.000036 -0.001021 -0.003203 Rot= 1.000000 -0.000777 0.000346 0.000130 Ang= -0.10 deg. 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. Inv3: Mode=1 IEnd= 6057723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1408. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1405 966. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1405. Iteration 1 A^-1*A deviation from orthogonality is 8.44D-15 for 1342 1317. Error on total polarization charges = 0.01552 SCF Done: E(RHF) = -625.999173277 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0016 ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.21D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 16 278 NBasis= 278 NAE= 40 NBE= 40 NFC= 15 NFV= 0 NROrb= 263 NOA= 25 NOB= 25 NVA= 238 NVB= 238 **** Warning!!: The largest alpha MO coefficient is 0.16827617D+03 Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 6440687780 LASXX= 213501400 LTotXX= 213501400 LenRXX= 429410550 LTotAB= 215909150 MaxLAS= 262723850 LenRXY= 0 NonZer= 642911950 LenScr= 968150016 LnRSAI= 262723850 LnScr1= 395631616 LExtra= 0 Total= 2055916032 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 25. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7675181963D-01 E2= -0.2172727120D+00 alpha-beta T2 = 0.3744625721D+00 E2= -0.1117904025D+01 beta-beta T2 = 0.7675181963D-01 E2= -0.2172727120D+00 ANorm= 0.1236109304D+01 E2 = -0.1552449449D+01 EUMP2 = -0.62755162272637D+03 Keep R2 and R3 ints in memory in canonical form, NReq=1516220719. CIDS: In Core Option IDoMem= 1. Iterations= 50 Convergence= 0.100D-07 Produce multiple copies of IABC intergrals Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. MP4(R+Q)= 0.43154570D-01 E3= 0.76362576D-02 EUMP3= -0.62754398647D+03 E4(DQ)= 0.35967672D-02 UMP4(DQ)= -0.62754038970D+03 E4(SDQ)= -0.17501126D-01 UMP4(SDQ)= -0.62756148759D+03 DE(Corr)= -1.5012355 E(Corr)= -627.50040881 NORM(A)= 0.12234850D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5564583 E(CORR)= -627.55563156 Delta=-5.52D-02 NORM(A)= 0.12441756D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5551078 E(CORR)= -627.55428105 Delta= 1.35D-03 NORM(A)= 0.12491236D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5596829 E(CORR)= -627.55885619 Delta=-4.58D-03 NORM(A)= 0.12508874D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602584 E(CORR)= -627.55943169 Delta=-5.75D-04 NORM(A)= 0.12516843D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5603335 E(CORR)= -627.55950679 Delta=-7.51D-05 NORM(A)= 0.12518855D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5603454 E(CORR)= -627.55951866 Delta=-1.19D-05 NORM(A)= 0.12519021D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5603479 E(CORR)= -627.55952121 Delta=-2.56D-06 NORM(A)= 0.12519337D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5603394 E(CORR)= -627.55951266 Delta= 8.55D-06 NORM(A)= 0.12519327D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5603453 E(CORR)= -627.55951861 Delta=-5.95D-06 NORM(A)= 0.12519359D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5603452 E(CORR)= -627.55951852 Delta= 9.67D-08 NORM(A)= 0.12519379D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5603473 E(CORR)= -627.55952053 Delta=-2.02D-06 NORM(A)= 0.12519394D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5603476 E(CORR)= -627.55952083 Delta=-2.97D-07 NORM(A)= 0.12519405D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5603479 E(CORR)= -627.55952113 Delta=-3.02D-07 NORM(A)= 0.12519410D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5603480 E(CORR)= -627.55952123 Delta=-9.58D-08 NORM(A)= 0.12519413D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5603480 E(CORR)= -627.55952125 Delta=-2.73D-08 NORM(A)= 0.12519414D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5603480 E(CORR)= -627.55952126 Delta=-7.01D-09 NORM(A)= 0.12519414D+01 Wavefunction amplitudes converged. E(Corr)= -627.55952126 Largest amplitude= 2.47D-02 Z-amplitude iterations Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084868 E(Z)= -627.50766005 Delta= 5.19D-02 NORM(A)= 0.12520487D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5085025 E(Z)= -627.50767580 Delta=-1.57D-05 NORM(A)= 0.12520211D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084947 E(Z)= -627.50766795 Delta= 7.85D-06 NORM(A)= 0.12521203D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5085073 E(Z)= -627.50768062 Delta=-1.27D-05 NORM(A)= 0.12521950D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5085153 E(Z)= -627.50768862 Delta=-7.99D-06 NORM(A)= 0.12303707D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5059293 E(Z)= -627.50510262 Delta= 2.59D-03 NORM(A)= 0.12303626D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5059251 E(Z)= -627.50509837 Delta= 4.25D-06 NORM(A)= 0.12303606D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5059266 E(Z)= -627.50509986 Delta=-1.49D-06 NORM(A)= 0.12303577D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5059261 E(Z)= -627.50509938 Delta= 4.80D-07 NORM(A)= 0.12303582D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5059256 E(Z)= -627.50509891 Delta= 4.69D-07 NORM(A)= 0.12303588D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5059258 E(Z)= -627.50509909 Delta=-1.79D-07 NORM(A)= 0.12303593D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5059259 E(Z)= -627.50509916 Delta=-7.38D-08 NORM(A)= 0.12303595D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5059259 E(Z)= -627.50509916 Delta=-1.56D-09 NORM(A)= 0.12303596D+01 Z-amplitudes converged. Discarding MO integrals. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=764199802. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.46D-03 Max=3.80D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.42D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.47D-04 Max=4.56D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.56D-05 Max=1.53D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.44D-05 Max=6.66D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.80D-06 Max=1.71D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.40D-06 Max=5.56D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.17D-06 Max=2.99D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.00D-07 Max=7.82D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.19D-07 Max=2.56D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.61D-08 Max=1.33D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.18D-08 Max=2.10D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.22D-09 Max=7.00D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.75D-09 Max=4.74D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.01D-10 Max=8.00D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.02D-10 Max=4.43D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.45D-11 Max=1.03D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=1.59D-11 Max=2.95D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=7. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001126407 0.000428041 -0.000150533 2 6 -0.001016568 0.000230113 0.000221769 3 7 0.000112434 -0.001723543 0.000501555 4 6 0.000497085 0.002220642 -0.000676051 5 6 -0.000471711 -0.001439707 0.000154880 6 6 0.000316777 0.000827924 -0.000692540 7 7 -0.000621328 0.001252799 0.000222263 8 6 0.001145154 -0.000204999 -0.000534045 9 7 -0.000839165 -0.000849270 0.000571890 10 7 -0.000121471 -0.000265707 -0.000198600 11 1 -0.000191964 -0.000128653 0.000298133 12 1 -0.000017134 -0.000198184 0.000268560 13 1 0.000200760 -0.000251882 -0.000035428 14 1 -0.000215771 0.000073427 -0.000000383 15 11 0.000096495 0.000029001 0.000048531 ------------------------------------------------------------------- Cartesian Forces: Max 0.002220642 RMS 0.000683283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001091837 RMS 0.000315594 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.01D-05 DEPred=-3.50D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.81D-02 DXNew= 5.4347D-01 1.4438D-01 Trust test= 1.15D+00 RLast= 4.81D-02 DXMaxT set to 3.23D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01261 0.02077 0.02099 0.02156 0.02178 Eigenvalues --- 0.02241 0.02294 0.02339 0.02458 0.02493 Eigenvalues --- 0.02538 0.02969 0.05984 0.15959 0.15992 Eigenvalues --- 0.16000 0.16030 0.23589 0.24772 0.24968 Eigenvalues --- 0.24987 0.25029 0.25921 0.33102 0.35371 Eigenvalues --- 0.35769 0.38532 0.43540 0.44810 0.46105 Eigenvalues --- 0.47026 0.47493 0.50923 0.51124 0.52822 Eigenvalues --- 0.55078 0.55336 0.56362 0.58566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.84103076D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83164 0.42307 -0.25472 Iteration 1 RMS(Cart)= 0.00278720 RMS(Int)= 0.00013075 Iteration 2 RMS(Cart)= 0.00001105 RMS(Int)= 0.00013036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55827 -0.00086 0.00174 -0.00225 -0.00051 2.55776 R2 2.54165 -0.00034 -0.00004 -0.00108 -0.00112 2.54052 R3 2.51132 -0.00002 -0.00012 -0.00041 -0.00053 2.51079 R4 2.05857 -0.00031 0.00074 -0.00148 -0.00074 2.05783 R5 2.58166 -0.00109 0.00174 -0.00305 -0.00131 2.58035 R6 4.63141 0.00005 0.00809 -0.00040 0.00769 4.63910 R7 2.66248 0.00055 -0.00145 0.00233 0.00088 2.66336 R8 2.57250 -0.00034 0.00127 -0.00207 -0.00080 2.57170 R9 2.65343 -0.00042 0.00046 -0.00137 -0.00090 2.65252 R10 2.61279 -0.00063 0.00205 -0.00300 -0.00095 2.61184 R11 2.60681 0.00076 0.00141 0.00167 0.00308 2.60990 R12 2.53629 0.00013 -0.00014 0.00012 -0.00003 2.53626 R13 2.57457 -0.00034 0.00075 -0.00117 -0.00043 2.57414 R14 2.05410 -0.00023 0.00096 -0.00163 -0.00067 2.05344 R15 1.91022 0.00028 0.00003 0.00096 0.00099 1.91121 R16 1.90991 0.00025 0.00015 0.00078 0.00093 1.91084 A1 2.05100 0.00039 -0.00145 0.00240 0.00095 2.05195 A2 2.24960 -0.00044 0.00116 -0.00274 -0.00158 2.24802 A3 2.00424 0.00023 -0.00098 0.00153 0.00055 2.00480 A4 2.02933 0.00020 -0.00019 0.00121 0.00103 2.03036 A5 1.97173 0.00051 -0.00104 0.00263 0.00159 1.97332 A6 2.37350 -0.00012 0.00053 -0.00070 -0.00017 2.37332 A7 1.93770 -0.00039 0.00052 -0.00189 -0.00138 1.93632 A8 2.15615 -0.00027 0.00044 -0.00138 -0.00094 2.15521 A9 2.21673 0.00055 -0.00052 0.00167 0.00116 2.21789 A10 1.91031 -0.00028 0.00007 -0.00029 -0.00022 1.91009 A11 2.05057 -0.00011 0.00008 -0.00018 -0.00012 2.05046 A12 1.90835 -0.00023 -0.00016 -0.00034 -0.00051 1.90784 A13 2.32392 0.00033 0.00004 0.00044 0.00047 2.32439 A14 2.08714 -0.00009 0.00080 -0.00075 0.00006 2.08720 A15 2.06277 0.00005 -0.00009 0.00026 0.00017 2.06294 A16 2.13136 0.00004 -0.00070 0.00056 -0.00015 2.13122 A17 1.76829 0.00056 0.00045 0.00037 0.00082 1.76911 A18 2.06237 -0.00063 -0.00080 0.00001 -0.00080 2.06156 A19 2.11411 0.00032 0.00048 0.00000 0.00048 2.11459 A20 2.10670 0.00031 0.00033 0.00000 0.00033 2.10703 A21 1.77546 0.00058 0.00043 0.00026 0.00069 1.77614 A22 1.99574 0.00017 -0.00439 0.00245 -0.00243 1.99330 A23 2.00085 0.00014 -0.00403 0.00191 -0.00262 1.99823 A24 1.98537 -0.00027 -0.00286 -0.00213 -0.00570 1.97967 D1 0.00018 -0.00002 0.00068 -0.00163 -0.00094 -0.00076 D2 -3.13684 -0.00005 0.00030 -0.00147 -0.00117 -3.13801 D3 -0.01066 0.00002 -0.00061 0.00009 -0.00052 -0.01118 D4 -3.08732 -0.00010 -0.00064 -0.00113 -0.00177 -3.08909 D5 0.00043 0.00000 -0.00085 0.00160 0.00074 0.00117 D6 3.11448 0.00005 -0.00083 0.00378 0.00295 3.11743 D7 3.13740 0.00004 -0.00047 0.00143 0.00096 3.13836 D8 -0.03174 0.00009 -0.00044 0.00361 0.00317 -0.02857 D9 0.00982 0.00002 0.00103 -0.00013 0.00090 0.01073 D10 -3.13187 -0.00001 -0.00063 0.00135 0.00072 -3.13115 D11 -3.11127 -0.00003 0.00101 -0.00175 -0.00075 -3.11202 D12 0.03022 -0.00005 -0.00066 -0.00027 -0.00093 0.02929 D13 -0.01992 -0.00002 -0.00108 -0.00113 -0.00220 -0.02212 D14 -3.13715 0.00009 0.00127 0.00162 0.00289 -3.13425 D15 3.12176 0.00001 0.00034 -0.00239 -0.00205 3.11971 D16 0.00453 0.00012 0.00268 0.00037 0.00305 0.00758 D17 3.13693 0.00004 0.00014 0.00055 0.00070 3.13762 D18 -0.00475 0.00002 -0.00133 0.00186 0.00053 -0.00422 D19 0.01974 -0.00000 0.00082 0.00112 0.00194 0.02169 D20 3.09376 0.00012 0.00088 0.00238 0.00326 3.09702 D21 3.12983 -0.00016 -0.00222 -0.00246 -0.00467 3.12515 D22 -0.07935 -0.00004 -0.00216 -0.00120 -0.00336 -0.08270 D23 -0.00203 -0.00020 -0.00271 -0.00244 -0.00515 -0.00718 D24 -3.11399 -0.00006 0.00014 0.00092 0.00106 -3.11293 D25 -0.42251 -0.00000 -0.00686 0.00058 -0.00604 -0.42855 D26 -2.76029 0.00009 0.00906 -0.00083 0.00800 -2.75229 D27 2.78576 -0.00011 -0.00695 -0.00063 -0.00734 2.77842 D28 0.44798 -0.00002 0.00897 -0.00203 0.00670 0.45468 D29 -0.00116 0.00024 0.00205 0.00404 0.00610 0.00494 D30 -3.13897 0.00003 0.00107 -0.00030 0.00076 -3.13821 D31 0.00382 -0.00017 -0.00050 -0.00385 -0.00435 -0.00052 D32 -3.14153 0.00003 0.00049 0.00047 0.00096 -3.14057 Item Value Threshold Converged? Maximum Force 0.001092 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.009274 0.001800 NO RMS Displacement 0.002790 0.001200 NO Predicted change in Energy=-1.317666D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.060128 0.251737 0.048460 2 6 0 -1.484008 1.372704 -0.445005 3 7 0 -0.203094 1.601279 -0.713950 4 6 0 0.600105 0.531465 -0.440341 5 6 0 0.118557 -0.693905 0.062609 6 6 0 -1.258692 -0.794409 0.314272 7 7 0 1.178302 -1.563216 0.240129 8 6 0 2.209821 -0.810509 -0.173051 9 7 0 1.949944 0.457703 -0.596877 10 7 0 -1.840262 -1.965752 0.758304 11 1 0 -2.735954 -1.838616 1.210453 12 1 0 -1.216014 -2.576879 1.267527 13 1 0 -2.172593 2.193242 -0.640965 14 1 0 3.225150 -1.197633 -0.169711 15 11 0 1.102741 3.467397 -1.629901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.353511 0.000000 3 N 2.418906 1.328652 0.000000 4 C 2.719193 2.247494 1.365464 0.000000 5 C 2.375101 2.663974 2.444253 1.409390 0.000000 6 C 1.344387 2.307304 2.812623 2.404685 1.403656 7 N 3.717286 4.022055 3.582255 2.277069 1.382127 8 C 4.405666 4.299389 3.454193 2.112706 2.107728 9 N 4.066886 3.557009 2.440706 1.360886 2.261659 10 N 2.338691 3.566534 4.191845 3.691644 2.436916 11 H 2.485265 3.823675 4.685251 4.412674 3.282703 12 H 3.193700 4.313212 4.733842 3.984584 2.603555 13 H 2.063346 1.088959 2.057832 3.238766 3.752333 14 H 5.484745 5.372018 4.459031 3.154977 3.155730 15 Na 4.812599 3.533126 2.454907 3.207396 4.598874 6 7 8 9 10 6 C 0.000000 7 N 2.556462 0.000000 8 C 3.502617 1.342131 0.000000 9 N 3.562769 2.319510 1.362177 0.000000 10 N 1.381098 3.089056 4.313372 4.698437 0.000000 11 H 2.018864 4.042124 5.237535 5.522423 1.011368 12 H 2.021810 2.795677 4.114811 4.765289 1.011172 13 H 3.267071 5.110362 5.333574 4.473181 4.400640 14 H 4.527876 2.119247 1.086632 2.132781 5.206690 15 Na 5.245871 5.367475 4.652797 3.292894 6.624492 11 12 13 14 15 11 H 0.000000 12 H 1.690712 0.000000 13 H 4.472248 5.226035 0.000000 14 H 6.152273 4.867434 6.391849 0.000000 15 Na 7.138414 7.092601 3.650929 5.329097 0.000000 Symmetry turned off by external request. Stoichiometry C5H4N5Na Framework group C1[X(C5H4N5Na)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6841713 0.8914477 0.5832330 Standard basis: 6-311++G(d,p) (5D, 7F) 278 basis functions, 446 primitive gaussians, 289 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.3848631044 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.8300 1.100 -2.060128 0.251737 0.048460 2 C 2 1.9255 1.100 -1.484008 1.372704 -0.445005 3 N 3 1.8300 1.100 -0.203094 1.601279 -0.713950 4 C 4 1.9255 1.100 0.600105 0.531465 -0.440341 5 C 5 1.9255 1.100 0.118557 -0.693905 0.062609 6 C 6 1.9255 1.100 -1.258692 -0.794409 0.314272 7 N 7 1.8300 1.100 1.178302 -1.563216 0.240129 8 C 8 1.9255 1.100 2.209821 -0.810509 -0.173051 9 N 9 1.8300 1.100 1.949944 0.457703 -0.596877 10 N 10 1.8300 1.100 -1.840262 -1.965752 0.758304 11 H 11 1.4430 1.100 -2.735954 -1.838616 1.210453 12 H 12 1.4430 1.100 -1.216014 -2.576879 1.267527 13 H 13 1.4430 1.100 -2.172593 2.193242 -0.640965 14 H 14 1.4430 1.100 3.225150 -1.197633 -0.169711 15 Na 15 1.4915 1.100 1.102741 3.467397 -1.629901 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 278 RedAO= T EigKep= 1.72D-06 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Initial guess from the checkpoint file: "Ad_Na-N3_CCSD_opt.chk" B after Tr= -0.000056 -0.000520 -0.000900 Rot= 1.000000 -0.000469 0.000269 0.000031 Ang= -0.06 deg. 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. Inv3: Mode=1 IEnd= 6083328. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1417. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 698 81. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1417. Iteration 1 A^-1*A deviation from orthogonality is 5.14D-15 for 1346 1320. Error on total polarization charges = 0.01552 SCF Done: E(RHF) = -625.999214222 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0016 ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.21D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 16 278 NBasis= 278 NAE= 40 NBE= 40 NFC= 15 NFV= 0 NROrb= 263 NOA= 25 NOB= 25 NVA= 238 NVB= 238 **** Warning!!: The largest alpha MO coefficient is 0.16691269D+03 Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 6440687746 LASXX= 213501400 LTotXX= 213501400 LenRXX= 429410550 LTotAB= 215909150 MaxLAS= 262723850 LenRXY= 0 NonZer= 642911950 LenScr= 968150016 LnRSAI= 262723850 LnScr1= 395631616 LExtra= 0 Total= 2055916032 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 25. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7675605051D-01 E2= -0.2172785188D+00 alpha-beta T2 = 0.3744415229D+00 E2= -0.1117877220D+01 beta-beta T2 = 0.7675605051D-01 E2= -0.2172785188D+00 ANorm= 0.1236104212D+01 E2 = -0.1552434258D+01 EUMP2 = -0.62755164847956D+03 Keep R2 and R3 ints in memory in canonical form, NReq=1516220719. CIDS: In Core Option IDoMem= 1. Iterations= 50 Convergence= 0.100D-07 Produce multiple copies of IABC intergrals Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. MP4(R+Q)= 0.43158401D-01 E3= 0.76380595D-02 EUMP3= -0.62754401042D+03 E4(DQ)= 0.35946025D-02 UMP4(DQ)= -0.62754041582D+03 E4(SDQ)= -0.17483562D-01 UMP4(SDQ)= -0.62756149398D+03 DE(Corr)= -1.5012158 E(Corr)= -627.50043001 NORM(A)= 0.12234652D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5564329 E(CORR)= -627.55564708 Delta=-5.52D-02 NORM(A)= 0.12441525D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5550823 E(CORR)= -627.55429649 Delta= 1.35D-03 NORM(A)= 0.12490929D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5596547 E(CORR)= -627.55886893 Delta=-4.57D-03 NORM(A)= 0.12508536D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602296 E(CORR)= -627.55944386 Delta=-5.75D-04 NORM(A)= 0.12516492D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5603047 E(CORR)= -627.55951888 Delta=-7.50D-05 NORM(A)= 0.12518501D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5603165 E(CORR)= -627.55953075 Delta=-1.19D-05 NORM(A)= 0.12518667D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5603191 E(CORR)= -627.55953331 Delta=-2.56D-06 NORM(A)= 0.12518983D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5603105 E(CORR)= -627.55952477 Delta= 8.55D-06 NORM(A)= 0.12518973D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5603165 E(CORR)= -627.55953071 Delta=-5.95D-06 NORM(A)= 0.12519004D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5603164 E(CORR)= -627.55953061 Delta= 9.72D-08 NORM(A)= 0.12519025D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5603184 E(CORR)= -627.55953263 Delta=-2.01D-06 NORM(A)= 0.12519040D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5603187 E(CORR)= -627.55953292 Delta=-2.98D-07 NORM(A)= 0.12519050D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5603190 E(CORR)= -627.55953323 Delta=-3.01D-07 NORM(A)= 0.12519055D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5603191 E(CORR)= -627.55953332 Delta=-9.62D-08 NORM(A)= 0.12519058D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5603191 E(CORR)= -627.55953335 Delta=-2.66D-08 NORM(A)= 0.12519059D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5603191 E(CORR)= -627.55953336 Delta=-7.21D-09 NORM(A)= 0.12519059D+01 Wavefunction amplitudes converged. E(Corr)= -627.55953336 Largest amplitude= 2.47D-02 Z-amplitude iterations Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084626 E(Z)= -627.50767681 Delta= 5.19D-02 NORM(A)= 0.12520267D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084803 E(Z)= -627.50769450 Delta=-1.77D-05 NORM(A)= 0.12520364D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084755 E(Z)= -627.50768971 Delta= 4.79D-06 NORM(A)= 0.12523979D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5085190 E(Z)= -627.50773325 Delta=-4.35D-05 NORM(A)= 0.12522881D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5085055 E(Z)= -627.50771977 Delta= 1.35D-05 NORM(A)= 0.12303483D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5059114 E(Z)= -627.50512562 Delta= 2.59D-03 NORM(A)= 0.12303371D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5059067 E(Z)= -627.50512094 Delta= 4.67D-06 NORM(A)= 0.12303379D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5059078 E(Z)= -627.50512205 Delta=-1.11D-06 NORM(A)= 0.12303357D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5059083 E(Z)= -627.50512248 Delta=-4.31D-07 NORM(A)= 0.12303369D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5059076 E(Z)= -627.50512182 Delta= 6.65D-07 NORM(A)= 0.12303376D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5059079 E(Z)= -627.50512216 Delta=-3.43D-07 NORM(A)= 0.12303380D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5059080 E(Z)= -627.50512223 Delta=-6.32D-08 NORM(A)= 0.12303382D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5059080 E(Z)= -627.50512220 Delta= 2.82D-08 NORM(A)= 0.12303382D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5059080 E(Z)= -627.50512222 Delta=-2.22D-08 NORM(A)= 0.12303382D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5059080 E(Z)= -627.50512221 Delta= 1.09D-08 NORM(A)= 0.12303382D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5059080 E(Z)= -627.50512224 Delta=-2.61D-08 NORM(A)= 0.12303384D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5059080 E(Z)= -627.50512222 Delta= 1.09D-08 NORM(A)= 0.12303380D+01 Iteration Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5059080 E(Z)= -627.50512222 Delta= 7.58D-09 NORM(A)= 0.12303382D+01 Z-amplitudes converged. Discarding MO integrals. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=764199802. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.45D-03 Max=3.77D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.41D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.47D-04 Max=4.57D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.55D-05 Max=1.54D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.43D-05 Max=6.60D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.80D-06 Max=1.70D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.41D-06 Max=5.51D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.17D-06 Max=2.98D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.00D-07 Max=7.79D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.19D-07 Max=2.52D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.61D-08 Max=1.32D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.18D-08 Max=2.06D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.21D-09 Max=6.95D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.75D-09 Max=4.67D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.99D-10 Max=7.64D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.02D-10 Max=4.46D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.34D-11 Max=1.04D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=1.55D-11 Max=2.56D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=7. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000470472 0.000400620 -0.000192203 2 6 -0.000748329 -0.000218154 0.000305619 3 7 0.000404734 -0.000825512 0.000100542 4 6 0.000086197 0.001609210 -0.000482836 5 6 -0.000117268 -0.001012757 0.000381256 6 6 0.000091449 0.000181151 -0.000139747 7 7 -0.000489664 0.000496812 -0.000321276 8 6 0.000758571 0.000123870 0.000211867 9 7 -0.000500925 -0.000596699 0.000044060 10 7 -0.000028913 0.000070883 0.000136741 11 1 0.000003550 -0.000043116 -0.000018830 12 1 -0.000033826 -0.000043642 -0.000043899 13 1 0.000097278 -0.000040258 -0.000048618 14 1 -0.000020148 -0.000027881 -0.000026528 15 11 0.000026820 -0.000074526 0.000093851 ------------------------------------------------------------------- Cartesian Forces: Max 0.001609210 RMS 0.000420247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000746091 RMS 0.000184238 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.21D-05 DEPred=-1.32D-05 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 5.4347D-01 6.8797D-02 Trust test= 9.18D-01 RLast= 2.29D-02 DXMaxT set to 3.23D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01161 0.02080 0.02098 0.02164 0.02210 Eigenvalues --- 0.02241 0.02285 0.02358 0.02477 0.02490 Eigenvalues --- 0.02602 0.04238 0.06028 0.15679 0.16000 Eigenvalues --- 0.16013 0.16088 0.22063 0.24621 0.24903 Eigenvalues --- 0.24970 0.25048 0.26441 0.28985 0.35134 Eigenvalues --- 0.35828 0.37914 0.43329 0.45081 0.46108 Eigenvalues --- 0.46883 0.47335 0.49351 0.51317 0.52086 Eigenvalues --- 0.53626 0.55420 0.56474 0.59071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.08770671D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03255 0.15510 -0.26963 0.08198 Iteration 1 RMS(Cart)= 0.00126258 RMS(Int)= 0.00003509 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00003506 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55776 -0.00057 -0.00047 -0.00088 -0.00134 2.55642 R2 2.54052 -0.00004 -0.00027 -0.00008 -0.00035 2.54017 R3 2.51079 0.00024 -0.00020 0.00049 0.00029 2.51108 R4 2.05783 -0.00008 -0.00040 -0.00006 -0.00046 2.05738 R5 2.58035 -0.00075 -0.00064 -0.00127 -0.00191 2.57844 R6 4.63910 -0.00008 0.00019 -0.00087 -0.00069 4.63841 R7 2.66336 0.00051 0.00047 0.00117 0.00164 2.66500 R8 2.57170 -0.00012 -0.00061 0.00000 -0.00060 2.57110 R9 2.65252 -0.00013 -0.00039 -0.00006 -0.00045 2.65207 R10 2.61184 -0.00035 -0.00084 -0.00031 -0.00114 2.61070 R11 2.60990 0.00007 0.00052 -0.00002 0.00050 2.61040 R12 2.53626 0.00018 -0.00003 0.00034 0.00032 2.53658 R13 2.57414 -0.00013 -0.00033 -0.00007 -0.00040 2.57374 R14 2.05344 -0.00001 -0.00053 0.00027 -0.00025 2.05318 R15 1.91121 -0.00002 0.00031 -0.00019 0.00012 1.91133 R16 1.91084 -0.00001 0.00026 -0.00014 0.00011 1.91095 A1 2.05195 0.00015 0.00068 0.00015 0.00083 2.05278 A2 2.24802 -0.00016 -0.00070 -0.00048 -0.00118 2.24684 A3 2.00480 0.00014 0.00034 0.00063 0.00098 2.00577 A4 2.03036 0.00002 0.00036 -0.00015 0.00021 2.03057 A5 1.97332 0.00024 0.00061 0.00069 0.00130 1.97462 A6 2.37332 0.00002 -0.00020 0.00025 0.00005 2.37337 A7 1.93632 -0.00026 -0.00041 -0.00089 -0.00130 1.93502 A8 2.15521 -0.00008 -0.00035 -0.00015 -0.00051 2.15470 A9 2.21789 0.00032 0.00018 0.00127 0.00146 2.21935 A10 1.91009 -0.00024 0.00017 -0.00112 -0.00095 1.90914 A11 2.05046 -0.00015 0.00007 -0.00063 -0.00056 2.04990 A12 1.90784 -0.00010 -0.00002 -0.00034 -0.00036 1.90748 A13 2.32439 0.00024 -0.00005 0.00092 0.00087 2.32526 A14 2.08720 0.00000 -0.00032 0.00042 0.00011 2.08730 A15 2.06294 -0.00003 0.00015 -0.00034 -0.00019 2.06275 A16 2.13122 0.00002 0.00013 -0.00001 0.00013 2.13135 A17 1.76911 0.00033 -0.00025 0.00154 0.00130 1.77041 A18 2.06156 -0.00039 0.00050 -0.00206 -0.00157 2.05999 A19 2.11459 0.00018 -0.00022 0.00092 0.00069 2.11528 A20 2.10703 0.00021 -0.00027 0.00115 0.00087 2.10790 A21 1.77614 0.00039 -0.00039 0.00197 0.00158 1.77772 A22 1.99330 0.00006 0.00039 0.00051 0.00104 1.99434 A23 1.99823 0.00006 0.00028 0.00047 0.00088 1.99911 A24 1.97967 -0.00003 -0.00086 0.00036 -0.00030 1.97936 D1 -0.00076 0.00000 -0.00048 0.00030 -0.00018 -0.00094 D2 -3.13801 -0.00002 -0.00003 -0.00094 -0.00097 -3.13898 D3 -0.01118 0.00000 -0.00010 0.00008 -0.00002 -0.01120 D4 -3.08909 -0.00002 0.00048 -0.00131 -0.00083 -3.08992 D5 0.00117 -0.00001 0.00057 -0.00076 -0.00019 0.00098 D6 3.11743 0.00005 0.00101 0.00177 0.00278 3.12021 D7 3.13836 0.00001 0.00011 0.00050 0.00061 3.13897 D8 -0.02857 0.00007 0.00055 0.00303 0.00359 -0.02498 D9 0.01073 0.00002 -0.00010 0.00088 0.00077 0.01150 D10 -3.13115 -0.00000 0.00088 -0.00080 0.00008 -3.13107 D11 -3.11202 -0.00003 -0.00043 -0.00102 -0.00145 -3.11347 D12 0.02929 -0.00005 0.00055 -0.00270 -0.00214 0.02715 D13 -0.02212 -0.00001 -0.00038 -0.00057 -0.00096 -0.02308 D14 -3.13425 -0.00001 -0.00055 0.00095 0.00040 -3.13385 D15 3.11971 0.00000 -0.00122 0.00084 -0.00037 3.11934 D16 0.00758 0.00000 -0.00138 0.00237 0.00098 0.00856 D17 3.13762 -0.00006 -0.00028 -0.00187 -0.00215 3.13547 D18 -0.00422 -0.00007 0.00059 -0.00335 -0.00276 -0.00698 D19 0.02169 0.00000 0.00048 0.00005 0.00053 0.02222 D20 3.09702 0.00002 -0.00012 0.00149 0.00137 3.09838 D21 3.12515 -0.00001 0.00069 -0.00196 -0.00126 3.12389 D22 -0.08270 0.00001 0.00009 -0.00052 -0.00043 -0.08313 D23 -0.00718 0.00007 0.00149 -0.00019 0.00130 -0.00587 D24 -3.11293 0.00008 0.00129 0.00170 0.00300 -3.10993 D25 -0.42855 0.00003 -0.00037 0.00091 0.00047 -0.42808 D26 -2.75229 -0.00004 -0.00048 -0.00066 -0.00108 -2.75337 D27 2.77842 0.00002 0.00024 -0.00054 -0.00036 2.77806 D28 0.45468 -0.00006 0.00013 -0.00211 -0.00191 0.45277 D29 0.00494 -0.00013 -0.00123 -0.00219 -0.00342 0.00152 D30 -3.13821 0.00003 -0.00054 0.00193 0.00139 -3.13683 D31 -0.00052 0.00013 0.00043 0.00360 0.00403 0.00350 D32 -3.14057 -0.00003 -0.00026 -0.00049 -0.00075 -3.14132 Item Value Threshold Converged? Maximum Force 0.000746 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.005632 0.001800 NO RMS Displacement 0.001263 0.001200 NO Predicted change in Energy=-5.359723D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.059623 0.252021 0.048459 2 6 0 -1.484668 1.372636 -0.445215 3 7 0 -0.203550 1.600336 -0.714686 4 6 0 0.599888 0.531840 -0.441673 5 6 0 0.118363 -0.694510 0.061351 6 6 0 -1.258550 -0.794284 0.313804 7 7 0 1.178250 -1.562665 0.238968 8 6 0 2.210739 -0.809784 -0.172012 9 7 0 1.949321 0.457015 -0.598427 10 7 0 -1.840564 -1.965162 0.759303 11 1 0 -2.735935 -1.838172 1.212267 12 1 0 -1.216529 -2.577526 1.267419 13 1 0 -2.172906 2.193019 -0.641703 14 1 0 3.225912 -1.196942 -0.168981 15 11 0 1.103724 3.466787 -1.626920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.352799 0.000000 3 N 2.417716 1.328806 0.000000 4 C 2.718736 2.247738 1.364454 0.000000 5 C 2.374808 2.664472 2.443804 1.410260 0.000000 6 C 1.344202 2.307115 2.811587 2.404816 1.403416 7 N 3.716612 4.021845 3.580978 2.276999 1.381522 8 C 4.405909 4.300423 3.454268 2.113649 2.108503 9 N 4.065970 3.557263 2.440400 1.360566 2.261354 10 N 2.338629 3.566290 4.191090 3.692312 2.437025 11 H 2.486112 3.823899 4.685025 4.413637 3.283229 12 H 3.194214 4.313791 4.733856 3.986041 2.604282 13 H 2.063160 1.088718 2.057903 3.238505 3.752602 14 H 5.484857 5.372952 4.459122 3.155796 3.156319 15 Na 4.811277 3.532941 2.454542 3.205087 4.597564 6 7 8 9 10 6 C 0.000000 7 N 2.556170 0.000000 8 C 3.503174 1.342300 0.000000 9 N 3.562071 2.318381 1.361965 0.000000 10 N 1.381364 3.089659 4.314546 4.698255 0.000000 11 H 2.019803 4.042779 5.238645 5.522510 1.011431 12 H 2.022646 2.796895 4.116193 4.765756 1.011232 13 H 3.266959 5.109892 5.334209 4.473068 4.400425 14 H 4.528313 2.119692 1.086498 2.132999 5.207788 15 Na 5.244376 5.364931 4.650946 3.291134 6.623365 11 12 13 14 15 11 H 0.000000 12 H 1.690645 0.000000 13 H 4.472661 5.226614 0.000000 14 H 6.153263 4.868731 6.392382 0.000000 15 Na 7.137686 7.091861 3.650951 5.327255 0.000000 Symmetry turned off by external request. Stoichiometry C5H4N5Na Framework group C1[X(C5H4N5Na)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6842336 0.8918755 0.5834183 Standard basis: 6-311++G(d,p) (5D, 7F) 278 basis functions, 446 primitive gaussians, 289 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.4491088594 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.8300 1.100 -2.059623 0.252021 0.048459 2 C 2 1.9255 1.100 -1.484668 1.372636 -0.445215 3 N 3 1.8300 1.100 -0.203550 1.600336 -0.714686 4 C 4 1.9255 1.100 0.599888 0.531840 -0.441673 5 C 5 1.9255 1.100 0.118363 -0.694510 0.061351 6 C 6 1.9255 1.100 -1.258550 -0.794284 0.313804 7 N 7 1.8300 1.100 1.178250 -1.562665 0.238968 8 C 8 1.9255 1.100 2.210739 -0.809784 -0.172012 9 N 9 1.8300 1.100 1.949321 0.457015 -0.598427 10 N 10 1.8300 1.100 -1.840564 -1.965162 0.759303 11 H 11 1.4430 1.100 -2.735935 -1.838172 1.212267 12 H 12 1.4430 1.100 -1.216529 -2.577526 1.267419 13 H 13 1.4430 1.100 -2.172906 2.193019 -0.641703 14 H 14 1.4430 1.100 3.225912 -1.196942 -0.168981 15 Na 15 1.4915 1.100 1.103724 3.466787 -1.626920 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 278 RedAO= T EigKep= 1.73D-06 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Initial guess from the checkpoint file: "Ad_Na-N3_CCSD_opt.chk" B after Tr= 0.000043 -0.000244 -0.000061 Rot= 1.000000 -0.000138 -0.000006 0.000056 Ang= -0.02 deg. 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. Inv3: Mode=1 IEnd= 6066252. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1407 190. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 4.77D-15 for 1343 1318. Error on total polarization charges = 0.01553 SCF Done: E(RHF) = -625.999291185 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0016 ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.21D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 16 278 NBasis= 278 NAE= 40 NBE= 40 NFC= 15 NFV= 0 NROrb= 263 NOA= 25 NOB= 25 NVA= 238 NVB= 238 **** Warning!!: The largest alpha MO coefficient is 0.16666330D+03 Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 6440687731 LASXX= 213501400 LTotXX= 213501400 LenRXX= 429410550 LTotAB= 215909150 MaxLAS= 262723850 LenRXY= 0 NonZer= 642911950 LenScr= 968150016 LnRSAI= 262723850 LnScr1= 395631616 LExtra= 0 Total= 2055916032 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 25. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7675499008D-01 E2= -0.2172825065D+00 alpha-beta T2 = 0.3743911013D+00 E2= -0.1117815734D+01 beta-beta T2 = 0.7675499008D-01 E2= -0.2172825065D+00 ANorm= 0.1236082959D+01 E2 = -0.1552380746D+01 EUMP2 = -0.62755167193137D+03 Keep R2 and R3 ints in memory in canonical form, NReq=1516220719. CIDS: In Core Option IDoMem= 1. Iterations= 50 Convergence= 0.100D-07 Produce multiple copies of IABC intergrals Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. MP4(R+Q)= 0.43158196D-01 E3= 0.76431604D-02 EUMP3= -0.62754402877D+03 E4(DQ)= 0.35972686D-02 UMP4(DQ)= -0.62754043150D+03 E4(SDQ)= -0.17465887D-01 UMP4(SDQ)= -0.62756149466D+03 DE(Corr)= -1.5011581 E(Corr)= -627.50044926 NORM(A)= 0.12234313D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5563660 E(CORR)= -627.55565714 Delta=-5.52D-02 NORM(A)= 0.12441133D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5550130 E(CORR)= -627.55430420 Delta= 1.35D-03 NORM(A)= 0.12490488D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5595832 E(CORR)= -627.55887438 Delta=-4.57D-03 NORM(A)= 0.12508075D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601577 E(CORR)= -627.55944892 Delta=-5.75D-04 NORM(A)= 0.12516030D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602327 E(CORR)= -627.55952392 Delta=-7.50D-05 NORM(A)= 0.12518040D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602446 E(CORR)= -627.55953580 Delta=-1.19D-05 NORM(A)= 0.12518206D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602472 E(CORR)= -627.55953837 Delta=-2.58D-06 NORM(A)= 0.12518522D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602386 E(CORR)= -627.55952981 Delta= 8.56D-06 NORM(A)= 0.12518512D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602446 E(CORR)= -627.55953577 Delta=-5.96D-06 NORM(A)= 0.12518544D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602445 E(CORR)= -627.55953567 Delta= 9.98D-08 NORM(A)= 0.12518564D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602465 E(CORR)= -627.55953768 Delta=-2.01D-06 NORM(A)= 0.12518580D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602468 E(CORR)= -627.55953798 Delta=-2.98D-07 NORM(A)= 0.12518590D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602471 E(CORR)= -627.55953828 Delta=-3.01D-07 NORM(A)= 0.12518595D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602472 E(CORR)= -627.55953838 Delta=-9.64D-08 NORM(A)= 0.12518598D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602472 E(CORR)= -627.55953840 Delta=-2.74D-08 NORM(A)= 0.12518599D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602472 E(CORR)= -627.55953841 Delta=-6.63D-09 NORM(A)= 0.12518599D+01 Wavefunction amplitudes converged. E(Corr)= -627.55953841 Largest amplitude= 2.47D-02 Z-amplitude iterations Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083994 E(Z)= -627.50769060 Delta= 5.18D-02 NORM(A)= 0.12519625D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084144 E(Z)= -627.50770561 Delta=-1.50D-05 NORM(A)= 0.12519852D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084118 E(Z)= -627.50770297 Delta= 2.64D-06 NORM(A)= 0.12499660D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5081814 E(Z)= -627.50747257 Delta= 2.30D-04 NORM(A)= 0.12521304D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084298 E(Z)= -627.50772097 Delta=-2.48D-04 NORM(A)= 0.12303116D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058529 E(Z)= -627.50514412 Delta= 2.58D-03 NORM(A)= 0.12302994D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058484 E(Z)= -627.50513963 Delta= 4.50D-06 NORM(A)= 0.12303003D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058483 E(Z)= -627.50513950 Delta= 1.22D-07 NORM(A)= 0.12302987D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058504 E(Z)= -627.50514156 Delta=-2.06D-06 NORM(A)= 0.12303001D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058491 E(Z)= -627.50514030 Delta= 1.27D-06 NORM(A)= 0.12303013D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058497 E(Z)= -627.50514091 Delta=-6.19D-07 NORM(A)= 0.12303016D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058497 E(Z)= -627.50514093 Delta=-1.26D-08 NORM(A)= 0.12303017D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058497 E(Z)= -627.50514091 Delta= 1.87D-08 NORM(A)= 0.12303018D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058498 E(Z)= -627.50514094 Delta=-3.39D-08 NORM(A)= 0.12303017D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058497 E(Z)= -627.50514092 Delta= 1.90D-08 NORM(A)= 0.12303016D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058497 E(Z)= -627.50514093 Delta=-2.88D-09 NORM(A)= 0.12303021D+01 Z-amplitudes converged. Discarding MO integrals. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=764199802. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.45D-03 Max=3.78D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.41D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.47D-04 Max=4.59D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.54D-05 Max=1.54D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.43D-05 Max=6.59D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.80D-06 Max=1.70D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.41D-06 Max=5.49D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.17D-06 Max=2.99D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.00D-07 Max=7.75D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.19D-07 Max=2.51D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.61D-08 Max=1.32D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.18D-08 Max=2.06D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.22D-09 Max=6.95D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.74D-09 Max=4.64D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.98D-10 Max=7.46D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.02D-10 Max=4.45D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.30D-11 Max=1.04D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=1.54D-11 Max=2.37D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=7. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000053016 0.000207042 -0.000067851 2 6 -0.000203238 -0.000284574 0.000164214 3 7 0.000224005 0.000050194 -0.000198002 4 6 -0.000072138 0.000243996 -0.000130668 5 6 0.000122218 -0.000315206 0.000054355 6 6 0.000034548 -0.000186452 0.000158787 7 7 -0.000107754 0.000001612 0.000157888 8 6 -0.000157258 0.000034182 -0.000293624 9 7 0.000096998 0.000098863 0.000169538 10 7 -0.000028074 0.000031580 0.000079256 11 1 0.000081310 0.000046300 -0.000080247 12 1 -0.000012991 0.000069549 -0.000090955 13 1 0.000008669 0.000073743 -0.000028444 14 1 0.000030008 -0.000016892 0.000033292 15 11 0.000036714 -0.000053937 0.000072461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315206 RMS 0.000133576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199140 RMS 0.000070312 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.06D-06 DEPred=-5.36D-06 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 5.4347D-01 3.3802D-02 Trust test= 9.43D-01 RLast= 1.13D-02 DXMaxT set to 3.23D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01265 0.02070 0.02091 0.02171 0.02215 Eigenvalues --- 0.02280 0.02299 0.02412 0.02471 0.02488 Eigenvalues --- 0.02617 0.04955 0.06029 0.15685 0.16000 Eigenvalues --- 0.16018 0.16331 0.20416 0.24456 0.24879 Eigenvalues --- 0.24971 0.25317 0.26691 0.30250 0.35140 Eigenvalues --- 0.35950 0.37486 0.43328 0.45246 0.46113 Eigenvalues --- 0.46875 0.47503 0.48291 0.51336 0.52463 Eigenvalues --- 0.54172 0.55500 0.56705 0.59424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.30207984D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82410 0.42094 -0.16857 -0.18591 0.10944 Iteration 1 RMS(Cart)= 0.00056596 RMS(Int)= 0.00005762 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00005762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55642 -0.00011 -0.00063 0.00027 -0.00037 2.55605 R2 2.54017 0.00015 -0.00020 0.00046 0.00026 2.54044 R3 2.51108 0.00019 -0.00014 0.00042 0.00029 2.51137 R4 2.05738 0.00006 -0.00042 0.00048 0.00005 2.05743 R5 2.57844 -0.00014 -0.00073 0.00036 -0.00038 2.57807 R6 4.63841 -0.00005 -0.00139 -0.00044 -0.00183 4.63658 R7 2.66500 0.00020 0.00055 -0.00009 0.00046 2.66546 R8 2.57110 -0.00002 -0.00064 0.00060 -0.00005 2.57105 R9 2.65207 0.00001 -0.00035 0.00035 0.00000 2.65207 R10 2.61070 -0.00014 -0.00092 0.00060 -0.00032 2.61038 R11 2.61040 -0.00017 0.00009 -0.00058 -0.00049 2.60991 R12 2.53658 0.00007 -0.00000 0.00013 0.00013 2.53670 R13 2.57374 -0.00002 -0.00036 0.00026 -0.00009 2.57365 R14 2.05318 0.00003 -0.00054 0.00057 0.00003 2.05321 R15 1.91133 -0.00011 0.00022 -0.00043 -0.00021 1.91112 R16 1.91095 -0.00009 0.00015 -0.00034 -0.00019 1.91077 A1 2.05278 -0.00001 0.00072 -0.00059 0.00013 2.05291 A2 2.24684 0.00003 -0.00069 0.00063 -0.00006 2.24678 A3 2.00577 0.00004 0.00038 -0.00007 0.00031 2.00608 A4 2.03057 -0.00007 0.00030 -0.00055 -0.00025 2.03032 A5 1.97462 -0.00003 0.00061 -0.00059 0.00003 1.97465 A6 2.37337 0.00015 -0.00028 0.00062 0.00034 2.37371 A7 1.93502 -0.00011 -0.00034 -0.00000 -0.00034 1.93468 A8 2.15470 0.00006 -0.00034 0.00046 0.00012 2.15483 A9 2.21935 -0.00005 0.00025 -0.00023 0.00002 2.21936 A10 1.90914 -0.00001 0.00009 -0.00023 -0.00014 1.90900 A11 2.04990 -0.00006 0.00004 -0.00024 -0.00019 2.04970 A12 1.90748 0.00003 0.00001 0.00001 0.00002 1.90751 A13 2.32526 0.00003 -0.00006 0.00023 0.00017 2.32543 A14 2.08730 0.00001 -0.00035 0.00032 -0.00003 2.08727 A15 2.06275 -0.00002 0.00012 -0.00017 -0.00005 2.06269 A16 2.13135 0.00001 0.00024 -0.00017 0.00007 2.13141 A17 1.77041 -0.00006 -0.00022 0.00026 0.00004 1.77045 A18 2.05999 0.00011 0.00043 -0.00042 0.00001 2.06000 A19 2.11528 -0.00006 -0.00021 0.00017 -0.00005 2.11524 A20 2.10790 -0.00005 -0.00022 0.00026 0.00004 2.10795 A21 1.77772 -0.00007 -0.00030 0.00038 0.00008 1.77780 A22 1.99434 -0.00006 0.00108 -0.00077 0.00053 1.99487 A23 1.99911 -0.00005 0.00091 -0.00055 0.00057 1.99968 A24 1.97936 0.00008 -0.00017 0.00094 0.00109 1.98046 D1 -0.00094 -0.00000 -0.00050 0.00054 0.00004 -0.00090 D2 -3.13898 0.00002 -0.00024 0.00066 0.00042 -3.13856 D3 -0.01120 -0.00001 0.00013 -0.00024 -0.00011 -0.01131 D4 -3.08992 0.00001 -0.00000 0.00017 0.00017 -3.08976 D5 0.00098 0.00000 0.00059 -0.00067 -0.00008 0.00090 D6 3.12021 0.00006 0.00061 0.00107 0.00168 3.12189 D7 3.13897 -0.00002 0.00033 -0.00079 -0.00046 3.13851 D8 -0.02498 0.00005 0.00035 0.00095 0.00129 -0.02369 D9 0.01150 0.00001 -0.00035 0.00055 0.00019 0.01169 D10 -3.13107 0.00003 0.00045 0.00035 0.00080 -3.13027 D11 -3.11347 -0.00004 -0.00036 -0.00076 -0.00112 -3.11459 D12 0.02715 -0.00002 0.00044 -0.00096 -0.00051 0.02664 D13 -0.02308 -0.00002 0.00007 -0.00034 -0.00027 -0.02334 D14 -3.13385 -0.00000 0.00009 -0.00046 -0.00037 -3.13422 D15 3.11934 -0.00004 -0.00061 -0.00017 -0.00078 3.11855 D16 0.00856 -0.00002 -0.00060 -0.00029 -0.00089 0.00768 D17 3.13547 0.00005 0.00048 0.00048 0.00096 3.13643 D18 -0.00698 0.00008 0.00119 0.00030 0.00150 -0.00548 D19 0.02222 0.00002 0.00005 0.00017 0.00022 0.02244 D20 3.09838 -0.00000 0.00018 -0.00026 -0.00008 3.09830 D21 3.12389 -0.00000 0.00003 0.00031 0.00034 3.12423 D22 -0.08313 -0.00002 0.00017 -0.00012 0.00005 -0.08308 D23 -0.00587 -0.00004 -0.00030 0.00012 -0.00018 -0.00605 D24 -3.10993 -0.00002 -0.00029 -0.00001 -0.00029 -3.11023 D25 -0.42808 -0.00001 0.00131 -0.00035 0.00085 -0.42723 D26 -2.75337 -0.00002 -0.00167 -0.00040 -0.00197 -2.75534 D27 2.77806 0.00000 0.00120 0.00005 0.00114 2.77920 D28 0.45277 -0.00000 -0.00179 0.00001 -0.00168 0.45109 D29 0.00152 0.00010 0.00119 0.00008 0.00127 0.00279 D30 -3.13683 -0.00004 -0.00052 -0.00034 -0.00086 -3.13769 D31 0.00350 -0.00011 -0.00155 -0.00025 -0.00180 0.00171 D32 -3.14132 0.00002 0.00015 0.00017 0.00032 -3.14100 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.002521 0.001800 NO RMS Displacement 0.000566 0.001200 YES Predicted change in Energy=-9.587807D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.059585 0.252141 0.048507 2 6 0 -1.484878 1.372428 -0.445669 3 7 0 -0.203654 1.600064 -0.715439 4 6 0 0.599768 0.531913 -0.442021 5 6 0 0.118434 -0.694558 0.061565 6 6 0 -1.258439 -0.794168 0.314310 7 7 0 1.178305 -1.562497 0.239034 8 6 0 2.210666 -0.809740 -0.172713 9 7 0 1.949271 0.457360 -0.598087 10 7 0 -1.840429 -1.964633 0.760122 11 1 0 -2.736124 -1.838056 1.212313 12 1 0 -1.216495 -2.577973 1.266986 13 1 0 -2.172920 2.193011 -0.642169 14 1 0 3.225941 -1.196675 -0.169199 15 11 0 1.104010 3.465988 -1.625586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.352605 0.000000 3 N 2.417642 1.328958 0.000000 4 C 2.718649 2.247716 1.364255 0.000000 5 C 2.374906 2.664644 2.443925 1.410501 0.000000 6 C 1.344340 2.307159 2.811637 2.404883 1.403417 7 N 3.716604 4.021833 3.580868 2.277080 1.381354 8 C 4.405857 4.300396 3.454077 2.113658 2.108456 9 N 4.065849 3.557241 2.440211 1.360541 2.261420 10 N 2.338485 3.565995 4.190868 3.692215 2.436845 11 H 2.486176 3.823836 4.685115 4.413814 3.283338 12 H 3.194533 4.314033 4.734116 3.986340 2.604290 13 H 2.063214 1.088747 2.057902 3.238380 3.752812 14 H 5.484820 5.372945 4.458951 3.155825 3.156259 15 Na 4.810378 3.532357 2.453574 3.203730 4.596519 6 7 8 9 10 6 C 0.000000 7 N 2.556113 0.000000 8 C 3.503158 1.342366 0.000000 9 N 3.562049 2.318401 1.361915 0.000000 10 N 1.381104 3.089660 4.314548 4.698149 0.000000 11 H 2.019818 4.043013 5.238937 5.522627 1.011320 12 H 2.022699 2.796952 4.116408 4.765902 1.011134 13 H 3.267165 5.109898 5.334109 4.472905 4.400337 14 H 4.528294 2.119739 1.086514 2.132994 5.207830 15 Na 5.243405 5.363580 4.649449 3.289690 6.622157 11 12 13 14 15 11 H 0.000000 12 H 1.691076 0.000000 13 H 4.472784 5.227036 0.000000 14 H 6.153548 4.868865 6.392289 0.000000 15 Na 7.136749 7.090923 3.650459 5.325794 0.000000 Symmetry turned off by external request. Stoichiometry C5H4N5Na Framework group C1[X(C5H4N5Na)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6843832 0.8921687 0.5835573 Standard basis: 6-311++G(d,p) (5D, 7F) 278 basis functions, 446 primitive gaussians, 289 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.4845611260 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.8300 1.100 -2.059585 0.252141 0.048507 2 C 2 1.9255 1.100 -1.484878 1.372428 -0.445669 3 N 3 1.8300 1.100 -0.203654 1.600064 -0.715439 4 C 4 1.9255 1.100 0.599768 0.531913 -0.442021 5 C 5 1.9255 1.100 0.118434 -0.694558 0.061565 6 C 6 1.9255 1.100 -1.258439 -0.794168 0.314310 7 N 7 1.8300 1.100 1.178305 -1.562497 0.239034 8 C 8 1.9255 1.100 2.210666 -0.809740 -0.172713 9 N 9 1.8300 1.100 1.949271 0.457360 -0.598087 10 N 10 1.8300 1.100 -1.840429 -1.964633 0.760122 11 H 11 1.4430 1.100 -2.736124 -1.838056 1.212313 12 H 12 1.4430 1.100 -1.216495 -2.577973 1.266986 13 H 13 1.4430 1.100 -2.172920 2.193011 -0.642169 14 H 14 1.4430 1.100 3.225941 -1.196675 -0.169199 15 Na 15 1.4915 1.100 1.104010 3.465988 -1.625586 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 278 RedAO= T EigKep= 1.73D-06 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Initial guess from the checkpoint file: "Ad_Na-N3_CCSD_opt.chk" B after Tr= 0.000035 -0.000078 0.000279 Rot= 1.000000 -0.000016 -0.000003 0.000018 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 6074787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 1411. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1408 1390. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 393. Iteration 1 A^-1*A deviation from orthogonality is 6.07D-15 for 1344 1319. Error on total polarization charges = 0.01553 SCF Done: E(RHF) = -625.999304214 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0016 ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.21D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 16 278 NBasis= 278 NAE= 40 NBE= 40 NFC= 15 NFV= 0 NROrb= 263 NOA= 25 NOB= 25 NVA= 238 NVB= 238 **** Warning!!: The largest alpha MO coefficient is 0.16687658D+03 Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 6440687731 LASXX= 213501400 LTotXX= 213501400 LenRXX= 429410550 LTotAB= 215909150 MaxLAS= 262723850 LenRXY= 0 NonZer= 642911950 LenScr= 968150016 LnRSAI= 262723850 LnScr1= 395631616 LExtra= 0 Total= 2055916032 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 25. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7675473073D-01 E2= -0.2172842919D+00 alpha-beta T2 = 0.3743821805D+00 E2= -0.1117806266D+01 beta-beta T2 = 0.7675473073D-01 E2= -0.2172842919D+00 ANorm= 0.1236079141D+01 E2 = -0.1552374850D+01 EUMP2 = -0.62755167906432D+03 Keep R2 and R3 ints in memory in canonical form, NReq=1516220719. CIDS: In Core Option IDoMem= 1. Iterations= 50 Convergence= 0.100D-07 Produce multiple copies of IABC intergrals Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. MP4(R+Q)= 0.43158584D-01 E3= 0.76473307D-02 EUMP3= -0.62754403173D+03 E4(DQ)= 0.35989968D-02 UMP4(DQ)= -0.62754043274D+03 E4(SDQ)= -0.17463870D-01 UMP4(SDQ)= -0.62756149560D+03 DE(Corr)= -1.5011476 E(Corr)= -627.50045180 NORM(A)= 0.12234250D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5563554 E(CORR)= -627.55565963 Delta=-5.52D-02 NORM(A)= 0.12441061D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5550011 E(CORR)= -627.55430527 Delta= 1.35D-03 NORM(A)= 0.12490414D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5595711 E(CORR)= -627.55887536 Delta=-4.57D-03 NORM(A)= 0.12508002D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601457 E(CORR)= -627.55944991 Delta=-5.75D-04 NORM(A)= 0.12515959D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602207 E(CORR)= -627.55952491 Delta=-7.50D-05 NORM(A)= 0.12517970D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602326 E(CORR)= -627.55953679 Delta=-1.19D-05 NORM(A)= 0.12518136D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602352 E(CORR)= -627.55953937 Delta=-2.58D-06 NORM(A)= 0.12518453D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602266 E(CORR)= -627.55953080 Delta= 8.57D-06 NORM(A)= 0.12518443D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602325 E(CORR)= -627.55953676 Delta=-5.96D-06 NORM(A)= 0.12518475D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602324 E(CORR)= -627.55953666 Delta= 1.00D-07 NORM(A)= 0.12518495D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602345 E(CORR)= -627.55953868 Delta=-2.02D-06 NORM(A)= 0.12518510D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602348 E(CORR)= -627.55953898 Delta=-2.99D-07 NORM(A)= 0.12518521D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602351 E(CORR)= -627.55953928 Delta=-3.00D-07 NORM(A)= 0.12518526D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602352 E(CORR)= -627.55953937 Delta=-9.62D-08 NORM(A)= 0.12518529D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602352 E(CORR)= -627.55953940 Delta=-2.73D-08 NORM(A)= 0.12518530D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602352 E(CORR)= -627.55953941 Delta=-6.86D-09 NORM(A)= 0.12518530D+01 Wavefunction amplitudes converged. E(Corr)= -627.55953941 Largest amplitude= 2.47D-02 Z-amplitude iterations Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083883 E(Z)= -627.50769247 Delta= 5.18D-02 NORM(A)= 0.12519643D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084045 E(Z)= -627.50770876 Delta=-1.63D-05 NORM(A)= 0.12519828D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084011 E(Z)= -627.50770528 Delta= 3.47D-06 NORM(A)= 0.12478377D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5079239 E(Z)= -627.50722816 Delta= 4.77D-04 NORM(A)= 0.12521599D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084227 E(Z)= -627.50772692 Delta=-4.99D-04 NORM(A)= 0.12303048D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058423 E(Z)= -627.50514650 Delta= 2.58D-03 NORM(A)= 0.12302923D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058378 E(Z)= -627.50514205 Delta= 4.45D-06 NORM(A)= 0.12302937D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058377 E(Z)= -627.50514194 Delta= 1.14D-07 NORM(A)= 0.12302918D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058397 E(Z)= -627.50514394 Delta=-2.00D-06 NORM(A)= 0.12302932D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058385 E(Z)= -627.50514271 Delta= 1.23D-06 NORM(A)= 0.12302944D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058391 E(Z)= -627.50514330 Delta=-5.94D-07 NORM(A)= 0.12302947D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058391 E(Z)= -627.50514332 Delta=-1.97D-08 NORM(A)= 0.12302949D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058391 E(Z)= -627.50514330 Delta= 2.03D-08 NORM(A)= 0.12302949D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058391 E(Z)= -627.50514333 Delta=-3.31D-08 NORM(A)= 0.12302949D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058391 E(Z)= -627.50514332 Delta= 1.81D-08 NORM(A)= 0.12302949D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058391 E(Z)= -627.50514333 Delta=-9.78D-09 NORM(A)= 0.12302946D+01 Z-amplitudes converged. Discarding MO integrals. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=764199802. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.45D-03 Max=3.78D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.41D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.47D-04 Max=4.57D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.54D-05 Max=1.53D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.43D-05 Max=6.60D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.80D-06 Max=1.70D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.41D-06 Max=5.49D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.17D-06 Max=2.99D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.00D-07 Max=7.75D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.19D-07 Max=2.52D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.61D-08 Max=1.32D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.18D-08 Max=2.06D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.22D-09 Max=6.96D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.75D-09 Max=4.65D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.99D-10 Max=7.50D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.02D-10 Max=4.44D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.30D-11 Max=1.04D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=1.54D-11 Max=2.43D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=7. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000075115 0.000101758 -0.000009591 2 6 -0.000052637 -0.000172884 0.000134008 3 7 0.000059077 0.000124693 -0.000152579 4 6 -0.000059929 0.000030652 0.000047782 5 6 0.000064546 -0.000081017 -0.000042542 6 6 0.000056992 -0.000091578 0.000069910 7 7 -0.000009755 -0.000067200 0.000068905 8 6 -0.000129342 0.000061005 -0.000028118 9 7 0.000091657 0.000044432 -0.000045200 10 7 -0.000046168 -0.000023000 -0.000010486 11 1 0.000038539 0.000036006 -0.000015759 12 1 -0.000004295 0.000049436 -0.000024799 13 1 -0.000002999 0.000034261 -0.000039692 14 1 0.000014386 -0.000022802 -0.000000652 15 11 0.000055041 -0.000023762 0.000048813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172884 RMS 0.000067702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149674 RMS 0.000039642 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -9.96D-07 DEPred=-9.59D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 5.78D-03 DXMaxT set to 3.23D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.01443 0.01683 0.02092 0.02131 0.02189 Eigenvalues --- 0.02259 0.02290 0.02343 0.02479 0.02496 Eigenvalues --- 0.03218 0.05951 0.06233 0.15687 0.16000 Eigenvalues --- 0.16027 0.16068 0.20246 0.24284 0.24843 Eigenvalues --- 0.24971 0.25117 0.26572 0.33390 0.35315 Eigenvalues --- 0.35986 0.37002 0.43492 0.44774 0.45963 Eigenvalues --- 0.46119 0.47462 0.48104 0.51123 0.52480 Eigenvalues --- 0.54088 0.55523 0.56743 0.57816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-9.37005032D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52568 -0.26923 -0.10946 -0.15026 0.00825 RFO-DIIS coefs: -0.00497 Iteration 1 RMS(Cart)= 0.00093496 RMS(Int)= 0.00000339 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55605 -0.00003 -0.00058 0.00029 -0.00028 2.55577 R2 2.54044 0.00009 -0.00012 0.00028 0.00017 2.54060 R3 2.51137 0.00011 0.00015 0.00011 0.00025 2.51162 R4 2.05743 0.00003 -0.00018 0.00022 0.00004 2.05748 R5 2.57807 -0.00002 -0.00085 0.00050 -0.00034 2.57773 R6 4.63658 -0.00001 0.00015 -0.00030 -0.00015 4.63643 R7 2.66546 0.00005 0.00076 -0.00035 0.00041 2.66587 R8 2.57105 0.00002 -0.00027 0.00023 -0.00004 2.57101 R9 2.65207 0.00001 -0.00024 0.00016 -0.00008 2.65200 R10 2.61038 -0.00003 -0.00056 0.00028 -0.00028 2.61010 R11 2.60991 -0.00006 0.00035 -0.00035 0.00001 2.60991 R12 2.53670 0.00002 0.00014 -0.00005 0.00009 2.53679 R13 2.57365 -0.00000 -0.00020 0.00011 -0.00009 2.57355 R14 2.05321 0.00002 -0.00013 0.00014 0.00001 2.05323 R15 1.91112 -0.00004 0.00007 -0.00014 -0.00007 1.91104 R16 1.91077 -0.00004 0.00007 -0.00013 -0.00006 1.91070 A1 2.05291 -0.00002 0.00039 -0.00031 0.00009 2.05300 A2 2.24678 0.00004 -0.00055 0.00049 -0.00005 2.24672 A3 2.00608 0.00000 0.00048 -0.00021 0.00026 2.00635 A4 2.03032 -0.00004 0.00007 -0.00028 -0.00021 2.03011 A5 1.97465 -0.00005 0.00056 -0.00057 -0.00001 1.97463 A6 2.37371 0.00015 0.00018 0.00056 0.00073 2.37445 A7 1.93468 -0.00010 -0.00070 0.00002 -0.00069 1.93400 A8 2.15483 0.00005 -0.00019 0.00033 0.00014 2.15497 A9 2.21936 -0.00006 0.00054 -0.00061 -0.00006 2.21930 A10 1.90900 0.00000 -0.00035 0.00027 -0.00008 1.90892 A11 2.04970 -0.00003 -0.00026 0.00005 -0.00021 2.04949 A12 1.90751 0.00003 -0.00016 0.00020 0.00004 1.90755 A13 2.32543 -0.00000 0.00038 -0.00025 0.00013 2.32557 A14 2.08727 0.00001 0.00004 0.00000 0.00004 2.08731 A15 2.06269 -0.00003 -0.00005 -0.00005 -0.00011 2.06259 A16 2.13141 0.00002 0.00003 0.00004 0.00007 2.13148 A17 1.77045 -0.00006 0.00048 -0.00056 -0.00008 1.77036 A18 2.06000 0.00009 -0.00053 0.00071 0.00018 2.06018 A19 2.11524 -0.00005 0.00023 -0.00037 -0.00014 2.11510 A20 2.10795 -0.00004 0.00030 -0.00034 -0.00004 2.10791 A21 1.77780 -0.00006 0.00056 -0.00062 -0.00007 1.77773 A22 1.99487 -0.00004 0.00010 -0.00050 -0.00041 1.99446 A23 1.99968 -0.00004 0.00006 -0.00046 -0.00041 1.99927 A24 1.98046 0.00004 -0.00040 0.00034 -0.00008 1.98038 D1 -0.00090 0.00000 -0.00015 0.00019 0.00004 -0.00087 D2 -3.13856 -0.00001 -0.00019 0.00000 -0.00019 -3.13875 D3 -0.01131 -0.00000 -0.00015 -0.00007 -0.00023 -0.01154 D4 -3.08976 -0.00000 -0.00040 0.00022 -0.00017 -3.08993 D5 0.00090 -0.00000 0.00000 -0.00017 -0.00017 0.00074 D6 3.12189 0.00004 0.00201 0.00056 0.00258 3.12447 D7 3.13851 0.00001 0.00005 0.00002 0.00006 3.13857 D8 -0.02369 0.00005 0.00206 0.00075 0.00281 -0.02088 D9 0.01169 0.00001 0.00045 0.00005 0.00050 0.01219 D10 -3.13027 -0.00000 0.00054 -0.00029 0.00024 -3.13003 D11 -3.11459 -0.00003 -0.00105 -0.00050 -0.00155 -3.11614 D12 0.02664 -0.00003 -0.00097 -0.00085 -0.00181 0.02483 D13 -0.02334 -0.00001 -0.00073 0.00003 -0.00070 -0.02404 D14 -3.13422 0.00001 0.00036 -0.00009 0.00027 -3.13396 D15 3.11855 -0.00000 -0.00080 0.00032 -0.00048 3.11808 D16 0.00768 0.00001 0.00029 0.00020 0.00049 0.00816 D17 3.13643 0.00000 0.00006 0.00002 0.00008 3.13651 D18 -0.00548 -0.00000 0.00013 -0.00029 -0.00016 -0.00564 D19 0.02244 0.00001 0.00055 -0.00002 0.00053 0.02297 D20 3.09830 0.00000 0.00081 -0.00034 0.00047 3.09877 D21 3.12423 -0.00001 -0.00087 0.00015 -0.00073 3.12351 D22 -0.08308 -0.00001 -0.00062 -0.00017 -0.00079 -0.08387 D23 -0.00605 -0.00002 -0.00057 -0.00001 -0.00058 -0.00663 D24 -3.11023 0.00000 0.00077 -0.00017 0.00061 -3.10962 D25 -0.42723 -0.00002 -0.00045 -0.00041 -0.00086 -0.42808 D26 -2.75534 0.00001 0.00004 0.00009 0.00013 -2.75521 D27 2.77920 -0.00002 -0.00071 -0.00010 -0.00080 2.77840 D28 0.45109 0.00001 -0.00021 0.00040 0.00018 0.45128 D29 0.00279 0.00001 0.00073 -0.00020 0.00053 0.00332 D30 -3.13769 0.00000 0.00004 0.00009 0.00013 -3.13756 D31 0.00171 -0.00001 -0.00056 0.00031 -0.00025 0.00146 D32 -3.14100 0.00000 0.00013 0.00003 0.00015 -3.14085 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.005323 0.001800 NO RMS Displacement 0.000935 0.001200 YES Predicted change in Energy=-4.566703D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.059706 0.251910 0.048232 2 6 0 -1.485258 1.372029 -0.446214 3 7 0 -0.203961 1.599688 -0.716279 4 6 0 0.599462 0.531830 -0.442624 5 6 0 0.118315 -0.694950 0.060998 6 6 0 -1.258448 -0.794390 0.314178 7 7 0 1.178297 -1.562397 0.239052 8 6 0 2.210453 -0.809488 -0.173080 9 7 0 1.948961 0.457478 -0.598635 10 7 0 -1.840469 -1.964642 0.760518 11 1 0 -2.735621 -1.837326 1.213489 12 1 0 -1.216226 -2.577537 1.267474 13 1 0 -2.173237 2.192615 -0.643045 14 1 0 3.225805 -1.196234 -0.169340 15 11 0 1.105506 3.466021 -1.622769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.352455 0.000000 3 N 2.417597 1.329092 0.000000 4 C 2.718543 2.247666 1.364074 0.000000 5 C 2.374970 2.664791 2.444052 1.410720 0.000000 6 C 1.344428 2.307165 2.811654 2.404879 1.403376 7 N 3.716556 4.021812 3.580793 2.277174 1.381206 8 C 4.405656 4.300221 3.453779 2.113547 2.108306 9 N 4.065724 3.557176 2.439992 1.360520 2.261520 10 N 2.338486 3.565915 4.190888 3.692315 2.436858 11 H 2.485878 3.823347 4.684696 4.413433 3.283018 12 H 3.194335 4.313719 4.733832 3.986142 2.603980 13 H 2.063271 1.088769 2.057905 3.238245 3.752988 14 H 5.484623 5.372778 4.458657 3.155720 3.156079 15 Na 4.810543 3.532866 2.453492 3.202858 4.596009 6 7 8 9 10 6 C 0.000000 7 N 2.556013 0.000000 8 C 3.502988 1.342412 0.000000 9 N 3.562004 2.318520 1.361865 0.000000 10 N 1.381107 3.089770 4.314621 4.698271 0.000000 11 H 2.019534 4.042755 5.238576 5.522249 1.011281 12 H 2.022416 2.796766 4.116227 4.765720 1.011101 13 H 3.267310 5.109891 5.333875 4.472716 4.400398 14 H 4.528111 2.119704 1.086520 2.132929 5.207900 15 Na 5.243200 5.362524 4.647847 3.288100 6.622003 11 12 13 14 15 11 H 0.000000 12 H 1.690972 0.000000 13 H 4.472518 5.226882 0.000000 14 H 6.153195 4.868683 6.392053 0.000000 15 Na 7.136113 7.090031 3.651243 5.323978 0.000000 Symmetry turned off by external request. Stoichiometry C5H4N5Na Framework group C1[X(C5H4N5Na)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6847306 0.8922406 0.5836267 Standard basis: 6-311++G(d,p) (5D, 7F) 278 basis functions, 446 primitive gaussians, 289 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.5032587981 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.8300 1.100 -2.059706 0.251910 0.048232 2 C 2 1.9255 1.100 -1.485258 1.372029 -0.446214 3 N 3 1.8300 1.100 -0.203961 1.599688 -0.716279 4 C 4 1.9255 1.100 0.599462 0.531830 -0.442624 5 C 5 1.9255 1.100 0.118315 -0.694950 0.060998 6 C 6 1.9255 1.100 -1.258448 -0.794390 0.314178 7 N 7 1.8300 1.100 1.178297 -1.562397 0.239052 8 C 8 1.9255 1.100 2.210453 -0.809488 -0.173080 9 N 9 1.8300 1.100 1.948961 0.457478 -0.598635 10 N 10 1.8300 1.100 -1.840469 -1.964642 0.760518 11 H 11 1.4430 1.100 -2.735621 -1.837326 1.213489 12 H 12 1.4430 1.100 -1.216226 -2.577537 1.267474 13 H 13 1.4430 1.100 -2.173237 2.192615 -0.643045 14 H 14 1.4430 1.100 3.225805 -1.196234 -0.169340 15 Na 15 1.4915 1.100 1.105506 3.466021 -1.622769 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 278 RedAO= T EigKep= 1.73D-06 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Initial guess from the checkpoint file: "Ad_Na-N3_CCSD_opt.chk" B after Tr= 0.000018 -0.000295 0.000053 Rot= 1.000000 -0.000146 0.000053 0.000042 Ang= -0.02 deg. 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. Inv3: Mode=1 IEnd= 6074787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1408 190. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 5.58D-15 for 1411 1319. Error on total polarization charges = 0.01553 SCF Done: E(RHF) = -625.999301552 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0016 ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.21D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 16 278 NBasis= 278 NAE= 40 NBE= 40 NFC= 15 NFV= 0 NROrb= 263 NOA= 25 NOB= 25 NVA= 238 NVB= 238 **** Warning!!: The largest alpha MO coefficient is 0.16681956D+03 Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 6440687687 LASXX= 213501400 LTotXX= 213501400 LenRXX= 429410550 LTotAB= 215909150 MaxLAS= 262783025 LenRXY= 0 NonZer= 642911950 LenScr= 968150016 LnRSAI= 262783025 LnScr1= 395720704 LExtra= 0 Total= 2056064295 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 25. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7675680927D-01 E2= -0.2172875544D+00 alpha-beta T2 = 0.3743847481D+00 E2= -0.1117809091D+01 beta-beta T2 = 0.7675680927D-01 E2= -0.2172875544D+00 ANorm= 0.1236081861D+01 E2 = -0.1552384199D+01 EUMP2 = -0.62755168575125D+03 Keep R2 and R3 ints in memory in canonical form, NReq=1516220719. CIDS: In Core Option IDoMem= 1. Iterations= 50 Convergence= 0.100D-07 Produce multiple copies of IABC intergrals Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. MP4(R+Q)= 0.43161112D-01 E3= 0.76524721D-02 EUMP3= -0.62754403328D+03 E4(DQ)= 0.36002438D-02 UMP4(DQ)= -0.62754043304D+03 E4(SDQ)= -0.17462552D-01 UMP4(SDQ)= -0.62756149583D+03 DE(Corr)= -1.5011493 E(Corr)= -627.50045083 NORM(A)= 0.12234242D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5563599 E(CORR)= -627.55566147 Delta=-5.52D-02 NORM(A)= 0.12441056D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5550041 E(CORR)= -627.55430565 Delta= 1.36D-03 NORM(A)= 0.12490408D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5595743 E(CORR)= -627.55887586 Delta=-4.57D-03 NORM(A)= 0.12507996D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601489 E(CORR)= -627.55945045 Delta=-5.75D-04 NORM(A)= 0.12515954D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602239 E(CORR)= -627.55952546 Delta=-7.50D-05 NORM(A)= 0.12517967D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602358 E(CORR)= -627.55953736 Delta=-1.19D-05 NORM(A)= 0.12518133D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602384 E(CORR)= -627.55953994 Delta=-2.58D-06 NORM(A)= 0.12518450D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602298 E(CORR)= -627.55953137 Delta= 8.57D-06 NORM(A)= 0.12518440D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602358 E(CORR)= -627.55953733 Delta=-5.96D-06 NORM(A)= 0.12518472D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602357 E(CORR)= -627.55953723 Delta= 1.00D-07 NORM(A)= 0.12518492D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602377 E(CORR)= -627.55953924 Delta=-2.02D-06 NORM(A)= 0.12518508D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602380 E(CORR)= -627.55953954 Delta=-2.98D-07 NORM(A)= 0.12518518D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602383 E(CORR)= -627.55953984 Delta=-3.02D-07 NORM(A)= 0.12518523D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602384 E(CORR)= -627.55953994 Delta=-9.59D-08 NORM(A)= 0.12518526D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602384 E(CORR)= -627.55953997 Delta=-2.70D-08 NORM(A)= 0.12518527D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602384 E(CORR)= -627.55953997 Delta=-6.51D-09 NORM(A)= 0.12518527D+01 Wavefunction amplitudes converged. E(Corr)= -627.55953997 Largest amplitude= 2.48D-02 Z-amplitude iterations Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083897 E(Z)= -627.50769128 Delta= 5.18D-02 NORM(A)= 0.12519394D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084024 E(Z)= -627.50770395 Delta=-1.27D-05 NORM(A)= 0.12519625D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084006 E(Z)= -627.50770212 Delta= 1.84D-06 NORM(A)= 0.12516227D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083634 E(Z)= -627.50766491 Delta= 3.72D-05 NORM(A)= 0.12521711D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084255 E(Z)= -627.50772700 Delta=-6.21D-05 NORM(A)= 0.12303042D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058446 E(Z)= -627.50514610 Delta= 2.58D-03 NORM(A)= 0.12302938D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058413 E(Z)= -627.50514289 Delta= 3.22D-06 NORM(A)= 0.12302922D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058385 E(Z)= -627.50514001 Delta= 2.88D-06 NORM(A)= 0.12302910D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058425 E(Z)= -627.50514405 Delta=-4.04D-06 NORM(A)= 0.12302922D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058408 E(Z)= -627.50514230 Delta= 1.74D-06 NORM(A)= 0.12302939D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058414 E(Z)= -627.50514298 Delta=-6.74D-07 NORM(A)= 0.12302942D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058415 E(Z)= -627.50514301 Delta=-2.79D-08 NORM(A)= 0.12302944D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058414 E(Z)= -627.50514300 Delta= 7.93D-09 NORM(A)= 0.12302944D+01 Z-amplitudes converged. Discarding MO integrals. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=764199802. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.45D-03 Max=3.77D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.41D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.47D-04 Max=4.56D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.54D-05 Max=1.53D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.43D-05 Max=6.58D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.80D-06 Max=1.70D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.41D-06 Max=5.49D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.17D-06 Max=2.99D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.00D-07 Max=7.76D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.19D-07 Max=2.51D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.61D-08 Max=1.32D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.18D-08 Max=2.06D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.22D-09 Max=6.97D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.75D-09 Max=4.64D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.98D-10 Max=7.49D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.02D-10 Max=4.43D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.30D-11 Max=1.04D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=1.54D-11 Max=2.43D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=7. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000082081 0.000018895 0.000019341 2 6 0.000055415 -0.000084671 0.000062661 3 7 -0.000078400 0.000173285 -0.000119335 4 6 -0.000063251 -0.000143129 0.000073922 5 6 -0.000008096 0.000140932 -0.000050677 6 6 0.000048426 -0.000024243 0.000040885 7 7 0.000072971 -0.000087870 -0.000006986 8 6 -0.000048417 -0.000001282 0.000045073 9 7 0.000074887 0.000022098 -0.000054450 10 7 -0.000029181 -0.000007823 -0.000023011 11 1 -0.000006933 0.000013400 0.000004676 12 1 0.000001581 0.000005804 0.000002089 13 1 -0.000009292 0.000011820 -0.000021121 14 1 0.000015023 -0.000021521 -0.000004424 15 11 0.000057348 -0.000015697 0.000031356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173285 RMS 0.000060234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142334 RMS 0.000031896 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.67D-07 DEPred=-4.57D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 5.31D-03 DXMaxT set to 3.23D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00894 0.01611 0.02093 0.02117 0.02183 Eigenvalues --- 0.02264 0.02297 0.02341 0.02480 0.02497 Eigenvalues --- 0.03349 0.05977 0.06526 0.15683 0.15879 Eigenvalues --- 0.16003 0.16045 0.18973 0.23735 0.24782 Eigenvalues --- 0.24973 0.25116 0.26500 0.30956 0.35205 Eigenvalues --- 0.36118 0.39155 0.43502 0.45370 0.46120 Eigenvalues --- 0.47416 0.47593 0.50479 0.52072 0.53200 Eigenvalues --- 0.55106 0.55600 0.57159 0.64311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-7.00750099D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.26704 -1.03221 -0.18457 -0.11231 0.09153 RFO-DIIS coefs: -0.01920 -0.01027 Iteration 1 RMS(Cart)= 0.00130630 RMS(Int)= 0.00000813 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000794 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55577 0.00003 -0.00038 0.00018 -0.00020 2.55557 R2 2.54060 0.00004 0.00025 -0.00008 0.00018 2.54078 R3 2.51162 0.00003 0.00037 -0.00010 0.00027 2.51189 R4 2.05748 0.00002 0.00008 -0.00001 0.00007 2.05754 R5 2.57773 0.00009 -0.00048 0.00032 -0.00015 2.57757 R6 4.63643 0.00000 -0.00012 0.00038 0.00026 4.63669 R7 2.66587 -0.00007 0.00059 -0.00042 0.00018 2.66605 R8 2.57101 0.00007 -0.00004 0.00015 0.00012 2.57113 R9 2.65200 0.00002 -0.00011 0.00004 -0.00006 2.65193 R10 2.61010 0.00009 -0.00038 0.00037 -0.00002 2.61008 R11 2.60991 0.00000 0.00002 0.00013 0.00015 2.61007 R12 2.53679 -0.00002 0.00013 -0.00009 0.00004 2.53683 R13 2.57355 0.00002 -0.00013 0.00009 -0.00003 2.57352 R14 2.05323 0.00002 0.00004 0.00004 0.00007 2.05330 R15 1.91104 0.00001 -0.00012 0.00011 -0.00001 1.91104 R16 1.91070 0.00000 -0.00009 0.00010 0.00000 1.91071 A1 2.05300 -0.00003 0.00011 -0.00014 -0.00003 2.05297 A2 2.24672 0.00004 -0.00007 0.00017 0.00010 2.24682 A3 2.00635 -0.00002 0.00039 -0.00026 0.00013 2.00647 A4 2.03011 -0.00002 -0.00032 0.00009 -0.00023 2.02988 A5 1.97463 -0.00006 -0.00002 -0.00017 -0.00020 1.97444 A6 2.37445 0.00014 0.00104 0.00031 0.00135 2.37579 A7 1.93400 -0.00009 -0.00096 -0.00014 -0.00111 1.93289 A8 2.15497 0.00003 0.00021 0.00001 0.00022 2.15519 A9 2.21930 -0.00004 -0.00010 -0.00002 -0.00012 2.21918 A10 1.90892 0.00000 -0.00011 0.00001 -0.00010 1.90881 A11 2.04949 0.00001 -0.00031 0.00014 -0.00017 2.04932 A12 1.90755 0.00001 0.00005 0.00001 0.00006 1.90761 A13 2.32557 -0.00002 0.00021 -0.00014 0.00007 2.32564 A14 2.08731 0.00001 0.00006 -0.00001 0.00005 2.08736 A15 2.06259 -0.00002 -0.00014 -0.00006 -0.00021 2.06238 A16 2.13148 0.00002 0.00007 0.00006 0.00012 2.13161 A17 1.77036 -0.00002 -0.00010 0.00004 -0.00006 1.77031 A18 2.06018 0.00002 0.00024 -0.00015 0.00009 2.06026 A19 2.11510 -0.00001 -0.00018 0.00007 -0.00011 2.11499 A20 2.10791 -0.00000 -0.00005 0.00008 0.00002 2.10793 A21 1.77773 -0.00001 -0.00008 0.00009 0.00001 1.77774 A22 1.99446 -0.00001 -0.00062 0.00019 -0.00046 1.99400 A23 1.99927 -0.00001 -0.00060 0.00013 -0.00050 1.99877 A24 1.98038 0.00001 -0.00005 -0.00015 -0.00024 1.98013 D1 -0.00087 0.00000 0.00007 -0.00004 0.00003 -0.00084 D2 -3.13875 -0.00000 -0.00008 -0.00017 -0.00024 -3.13899 D3 -0.01154 -0.00000 -0.00038 0.00008 -0.00030 -0.01184 D4 -3.08993 0.00001 -0.00005 0.00029 0.00024 -3.08969 D5 0.00074 -0.00000 -0.00025 0.00008 -0.00017 0.00057 D6 3.12447 0.00003 0.00376 0.00015 0.00392 3.12839 D7 3.13857 0.00000 -0.00010 0.00021 0.00011 3.13869 D8 -0.02088 0.00003 0.00391 0.00028 0.00420 -0.01668 D9 0.01219 0.00000 0.00076 -0.00017 0.00059 0.01279 D10 -3.13003 0.00000 0.00060 -0.00015 0.00045 -3.12957 D11 -3.11614 -0.00002 -0.00224 -0.00022 -0.00246 -3.11860 D12 0.02483 -0.00002 -0.00239 -0.00021 -0.00260 0.02223 D13 -0.02404 -0.00000 -0.00108 0.00021 -0.00087 -0.02492 D14 -3.13396 -0.00000 0.00008 -0.00003 0.00005 -3.13390 D15 3.11808 -0.00000 -0.00095 0.00020 -0.00075 3.11732 D16 0.00816 -0.00000 0.00021 -0.00004 0.00017 0.00834 D17 3.13651 -0.00001 0.00011 -0.00004 0.00007 3.13658 D18 -0.00564 -0.00001 -0.00003 -0.00002 -0.00005 -0.00569 D19 0.02297 0.00000 0.00085 -0.00016 0.00069 0.02366 D20 3.09877 -0.00001 0.00049 -0.00038 0.00011 3.09889 D21 3.12351 0.00000 -0.00067 0.00016 -0.00051 3.12300 D22 -0.08387 -0.00001 -0.00102 -0.00006 -0.00108 -0.08496 D23 -0.00663 0.00001 -0.00029 0.00008 -0.00020 -0.00684 D24 -3.10962 0.00001 0.00114 -0.00022 0.00093 -3.10869 D25 -0.42808 -0.00001 -0.00141 0.00012 -0.00128 -0.42936 D26 -2.75521 0.00000 0.00011 0.00001 0.00011 -2.75510 D27 2.77840 -0.00000 -0.00107 0.00033 -0.00072 2.77769 D28 0.45128 0.00001 0.00045 0.00023 0.00066 0.45194 D29 0.00332 -0.00002 0.00029 -0.00011 0.00019 0.00351 D30 -3.13756 0.00000 -0.00003 0.00009 0.00006 -3.13750 D31 0.00146 0.00001 -0.00017 0.00008 -0.00009 0.00137 D32 -3.14085 -0.00000 0.00015 -0.00011 0.00004 -3.14080 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.007228 0.001800 NO RMS Displacement 0.001307 0.001200 NO Predicted change in Energy=-3.479113D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.059981 0.251629 0.048077 2 6 0 -1.485827 1.371494 -0.447001 3 7 0 -0.204527 1.599296 -0.717625 4 6 0 0.598952 0.531697 -0.443524 5 6 0 0.118143 -0.695220 0.060351 6 6 0 -1.258457 -0.794522 0.314285 7 7 0 1.178357 -1.562274 0.238859 8 6 0 2.210298 -0.809165 -0.173519 9 7 0 1.948542 0.457611 -0.599420 10 7 0 -1.840521 -1.964683 0.761060 11 1 0 -2.735078 -1.836614 1.214986 12 1 0 -1.215918 -2.577050 1.268215 13 1 0 -2.173895 2.191943 -0.644289 14 1 0 3.225774 -1.195692 -0.169556 15 11 0 1.108009 3.466156 -1.618945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.352350 0.000000 3 N 2.417688 1.329234 0.000000 4 C 2.718462 2.247571 1.363993 0.000000 5 C 2.375057 2.664851 2.444210 1.410813 0.000000 6 C 1.344522 2.307136 2.811756 2.404808 1.403342 7 N 3.716648 4.021850 3.580887 2.277295 1.381196 8 C 4.405641 4.300164 3.453710 2.113587 2.108268 9 N 4.065702 3.557148 2.439902 1.360582 2.261565 10 N 2.338492 3.565851 4.191053 3.692420 2.436984 11 H 2.485596 3.822928 4.684458 4.413083 3.282808 12 H 3.194151 4.313446 4.733744 3.985989 2.603831 13 H 2.063290 1.088805 2.057916 3.238117 3.753087 14 H 5.484642 5.372765 4.458621 3.155808 3.156058 15 Na 4.811269 3.533985 2.453629 3.201844 4.595315 6 7 8 9 10 6 C 0.000000 7 N 2.556011 0.000000 8 C 3.502917 1.342434 0.000000 9 N 3.561956 2.318583 1.361848 0.000000 10 N 1.381189 3.090024 4.314834 4.698447 0.000000 11 H 2.019313 4.042655 5.238353 5.521940 1.011278 12 H 2.022177 2.796765 4.116184 4.765609 1.011103 13 H 3.267394 5.109960 5.333800 4.472628 4.400419 14 H 4.528064 2.119693 1.086559 2.132959 5.208141 15 Na 5.243178 5.361109 4.645715 3.285920 6.622104 11 12 13 14 15 11 H 0.000000 12 H 1.690836 0.000000 13 H 4.472259 5.226728 0.000000 14 H 6.153006 4.868671 6.392016 0.000000 15 Na 7.135814 7.089194 3.653008 5.321511 0.000000 Symmetry turned off by external request. Stoichiometry C5H4N5Na Framework group C1[X(C5H4N5Na)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6851124 0.8922658 0.5836797 Standard basis: 6-311++G(d,p) (5D, 7F) 278 basis functions, 446 primitive gaussians, 289 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.5106214943 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.8300 1.100 -2.059981 0.251629 0.048077 2 C 2 1.9255 1.100 -1.485827 1.371494 -0.447001 3 N 3 1.8300 1.100 -0.204527 1.599296 -0.717625 4 C 4 1.9255 1.100 0.598952 0.531697 -0.443524 5 C 5 1.9255 1.100 0.118143 -0.695220 0.060351 6 C 6 1.9255 1.100 -1.258457 -0.794522 0.314285 7 N 7 1.8300 1.100 1.178357 -1.562274 0.238859 8 C 8 1.9255 1.100 2.210298 -0.809165 -0.173519 9 N 9 1.8300 1.100 1.948542 0.457611 -0.599420 10 N 10 1.8300 1.100 -1.840521 -1.964683 0.761060 11 H 11 1.4430 1.100 -2.735078 -1.836614 1.214986 12 H 12 1.4430 1.100 -1.215918 -2.577050 1.268215 13 H 13 1.4430 1.100 -2.173895 2.191943 -0.644289 14 H 14 1.4430 1.100 3.225774 -1.195692 -0.169556 15 Na 15 1.4915 1.100 1.108009 3.466156 -1.618945 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 278 RedAO= T EigKep= 1.73D-06 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Initial guess from the checkpoint file: "Ad_Na-N3_CCSD_opt.chk" B after Tr= 0.000095 -0.000318 0.000079 Rot= 1.000000 -0.000199 0.000065 0.000074 Ang= -0.03 deg. 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. Inv3: Mode=1 IEnd= 6074787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1379 980. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 5.80D-15 for 1411 1319. Error on total polarization charges = 0.01553 SCF Done: E(RHF) = -625.999285624 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0016 ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.21D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 16 278 NBasis= 278 NAE= 40 NBE= 40 NFC= 15 NFV= 0 NROrb= 263 NOA= 25 NOB= 25 NVA= 238 NVB= 238 **** Warning!!: The largest alpha MO coefficient is 0.16689651D+03 Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 6440687687 LASXX= 213501400 LTotXX= 213501400 LenRXX= 429410550 LTotAB= 215909150 MaxLAS= 262783025 LenRXY= 0 NonZer= 642911950 LenScr= 968150016 LnRSAI= 262783025 LnScr1= 395720704 LExtra= 0 Total= 2056064295 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 25. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7675998257D-01 E2= -0.2172902133D+00 alpha-beta T2 = 0.3743991926D+00 E2= -0.1117822996D+01 beta-beta T2 = 0.7675998257D-01 E2= -0.2172902133D+00 ANorm= 0.1236090271D+01 E2 = -0.1552403422D+01 EUMP2 = -0.62755168904608D+03 Keep R2 and R3 ints in memory in canonical form, NReq=1516220719. CIDS: In Core Option IDoMem= 1. Iterations= 50 Convergence= 0.100D-07 Produce multiple copies of IABC intergrals Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. MP4(R+Q)= 0.43164278D-01 E3= 0.76570566D-02 EUMP3= -0.62754403199D+03 E4(DQ)= 0.36010109D-02 UMP4(DQ)= -0.62754043098D+03 E4(SDQ)= -0.17464288D-01 UMP4(SDQ)= -0.62756149628D+03 DE(Corr)= -1.5011607 E(Corr)= -627.50044629 NORM(A)= 0.12234307D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5563766 E(CORR)= -627.55566220 Delta=-5.52D-02 NORM(A)= 0.12441139D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5550196 E(CORR)= -627.55430524 Delta= 1.36D-03 NORM(A)= 0.12490502D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5595905 E(CORR)= -627.55887614 Delta=-4.57D-03 NORM(A)= 0.12508095D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601653 E(CORR)= -627.55945090 Delta=-5.75D-04 NORM(A)= 0.12516057D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602403 E(CORR)= -627.55952594 Delta=-7.50D-05 NORM(A)= 0.12518070D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602522 E(CORR)= -627.55953784 Delta=-1.19D-05 NORM(A)= 0.12518237D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602548 E(CORR)= -627.55954043 Delta=-2.59D-06 NORM(A)= 0.12518554D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602462 E(CORR)= -627.55953185 Delta= 8.58D-06 NORM(A)= 0.12518544D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602522 E(CORR)= -627.55953782 Delta=-5.97D-06 NORM(A)= 0.12518576D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602521 E(CORR)= -627.55953772 Delta= 1.01D-07 NORM(A)= 0.12518596D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602541 E(CORR)= -627.55953973 Delta=-2.02D-06 NORM(A)= 0.12518612D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602544 E(CORR)= -627.55954003 Delta=-2.99D-07 NORM(A)= 0.12518622D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602547 E(CORR)= -627.55954033 Delta=-3.01D-07 NORM(A)= 0.12518627D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602548 E(CORR)= -627.55954043 Delta=-9.61D-08 NORM(A)= 0.12518630D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602548 E(CORR)= -627.55954046 Delta=-2.78D-08 NORM(A)= 0.12518631D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602548 E(CORR)= -627.55954046 Delta=-6.33D-09 NORM(A)= 0.12518631D+01 Wavefunction amplitudes converged. E(Corr)= -627.55954046 Largest amplitude= 2.48D-02 Z-amplitude iterations Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084021 E(Z)= -627.50768769 Delta= 5.19D-02 NORM(A)= 0.12519515D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084150 E(Z)= -627.50770061 Delta=-1.29D-05 NORM(A)= 0.12519575D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084114 E(Z)= -627.50769700 Delta= 3.61D-06 NORM(A)= 0.12521416D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084340 E(Z)= -627.50771958 Delta=-2.26D-05 NORM(A)= 0.12522603D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084466 E(Z)= -627.50773223 Delta=-1.27D-05 NORM(A)= 0.12303130D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058573 E(Z)= -627.50514297 Delta= 2.59D-03 NORM(A)= 0.12303059D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058529 E(Z)= -627.50513857 Delta= 4.40D-06 NORM(A)= 0.12303034D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058542 E(Z)= -627.50513983 Delta=-1.26D-06 NORM(A)= 0.12303005D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058542 E(Z)= -627.50513979 Delta= 3.21D-08 NORM(A)= 0.12303010D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058537 E(Z)= -627.50513927 Delta= 5.19D-07 NORM(A)= 0.12303015D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058538 E(Z)= -627.50513943 Delta=-1.60D-07 NORM(A)= 0.12303020D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058539 E(Z)= -627.50513955 Delta=-1.19D-07 NORM(A)= 0.12303023D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058539 E(Z)= -627.50513953 Delta= 1.87D-08 NORM(A)= 0.12303024D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058540 E(Z)= -627.50513957 Delta=-3.97D-08 NORM(A)= 0.12303024D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058539 E(Z)= -627.50513957 Delta= 7.39D-09 NORM(A)= 0.12303024D+01 Z-amplitudes converged. Discarding MO integrals. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=764199802. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.45D-03 Max=3.77D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.41D-04 Max=1.00D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.47D-04 Max=4.55D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.54D-05 Max=1.53D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.43D-05 Max=6.58D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.80D-06 Max=1.70D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.41D-06 Max=5.48D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.17D-06 Max=2.99D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.00D-07 Max=7.76D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.19D-07 Max=2.52D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.61D-08 Max=1.31D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.18D-08 Max=2.06D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.22D-09 Max=6.98D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.75D-09 Max=4.64D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.98D-10 Max=7.46D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.02D-10 Max=4.42D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.30D-11 Max=1.04D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=1.53D-11 Max=2.39D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=7. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000028252 -0.000046085 0.000043611 2 6 0.000123630 0.000034329 -0.000012057 3 7 -0.000197224 0.000124186 -0.000041706 4 6 0.000035568 -0.000212183 0.000078507 5 6 -0.000048133 0.000218870 -0.000033768 6 6 -0.000016037 -0.000014588 -0.000026592 7 7 0.000085024 -0.000060717 -0.000037026 8 6 -0.000013517 -0.000033421 0.000072323 9 7 0.000030436 0.000011745 -0.000063200 10 7 0.000020991 0.000037336 0.000000252 11 1 -0.000030337 -0.000006237 0.000008495 12 1 -0.000004817 -0.000024415 0.000012859 13 1 -0.000005056 -0.000010482 -0.000001812 14 1 -0.000006237 -0.000007058 -0.000008783 15 11 0.000053963 -0.000011281 0.000008896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218870 RMS 0.000068868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121609 RMS 0.000033250 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -4.89D-07 DEPred=-3.48D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 7.59D-03 DXMaxT set to 3.23D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00659 0.01620 0.02093 0.02112 0.02182 Eigenvalues --- 0.02267 0.02297 0.02342 0.02482 0.02503 Eigenvalues --- 0.03440 0.06067 0.06611 0.15546 0.15867 Eigenvalues --- 0.16010 0.16042 0.17989 0.22164 0.24910 Eigenvalues --- 0.24990 0.25231 0.26798 0.30233 0.35178 Eigenvalues --- 0.36172 0.39485 0.43483 0.45566 0.46126 Eigenvalues --- 0.47489 0.47664 0.50580 0.52331 0.53121 Eigenvalues --- 0.55497 0.55653 0.57658 0.72457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.78284355D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.37319 0.01724 -0.39043 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00086360 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55557 0.00007 -0.00018 0.00014 -0.00005 2.55553 R2 2.54078 -0.00001 0.00013 -0.00002 0.00011 2.54089 R3 2.51189 -0.00006 0.00020 -0.00008 0.00012 2.51201 R4 2.05754 -0.00000 0.00004 0.00001 0.00005 2.05760 R5 2.57757 0.00012 -0.00019 0.00023 0.00004 2.57761 R6 4.63669 0.00001 0.00004 0.00008 0.00011 4.63680 R7 2.66605 -0.00012 0.00023 -0.00026 -0.00003 2.66602 R8 2.57113 0.00004 0.00003 0.00007 0.00010 2.57123 R9 2.65193 0.00001 -0.00005 0.00004 -0.00001 2.65192 R10 2.61008 0.00010 -0.00012 0.00021 0.00009 2.61017 R11 2.61007 0.00001 0.00006 -0.00006 0.00000 2.61007 R12 2.53683 -0.00004 0.00005 -0.00005 -0.00000 2.53683 R13 2.57352 0.00002 -0.00005 0.00006 0.00001 2.57353 R14 2.05330 -0.00000 0.00003 0.00002 0.00005 2.05335 R15 1.91104 0.00002 -0.00003 0.00002 -0.00002 1.91102 R16 1.91071 0.00002 -0.00002 0.00002 -0.00001 1.91070 A1 2.05297 -0.00001 0.00002 -0.00007 -0.00005 2.05292 A2 2.24682 0.00001 0.00002 0.00009 0.00011 2.24693 A3 2.00647 -0.00002 0.00015 -0.00014 0.00001 2.00649 A4 2.02988 0.00001 -0.00017 0.00005 -0.00012 2.02976 A5 1.97444 -0.00002 -0.00008 -0.00009 -0.00017 1.97427 A6 2.37579 0.00011 0.00079 0.00032 0.00111 2.37691 A7 1.93289 -0.00009 -0.00068 -0.00024 -0.00092 1.93197 A8 2.15519 -0.00000 0.00014 -0.00001 0.00013 2.15532 A9 2.21918 -0.00002 -0.00007 -0.00006 -0.00013 2.21905 A10 1.90881 0.00002 -0.00007 0.00007 -0.00000 1.90881 A11 2.04932 0.00004 -0.00015 0.00011 -0.00003 2.04929 A12 1.90761 -0.00001 0.00004 -0.00001 0.00003 1.90765 A13 2.32564 -0.00003 0.00008 -0.00009 -0.00001 2.32563 A14 2.08736 -0.00001 0.00003 -0.00003 0.00001 2.08737 A15 2.06238 0.00001 -0.00012 0.00003 -0.00009 2.06229 A16 2.13161 0.00000 0.00007 0.00000 0.00008 2.13168 A17 1.77031 -0.00000 -0.00005 -0.00001 -0.00006 1.77025 A18 2.06026 -0.00001 0.00010 -0.00003 0.00007 2.06034 A19 2.11499 0.00001 -0.00009 0.00003 -0.00006 2.11493 A20 2.10793 0.00000 -0.00001 -0.00001 -0.00001 2.10791 A21 1.77774 -0.00001 -0.00002 -0.00002 -0.00005 1.77770 A22 1.99400 0.00002 -0.00033 0.00024 -0.00009 1.99391 A23 1.99877 0.00002 -0.00035 0.00028 -0.00007 1.99870 A24 1.98013 -0.00002 -0.00012 0.00015 0.00003 1.98016 D1 -0.00084 -0.00000 0.00003 0.00001 0.00004 -0.00080 D2 -3.13899 -0.00000 -0.00017 -0.00000 -0.00017 -3.13916 D3 -0.01184 0.00001 -0.00020 0.00021 0.00001 -0.01184 D4 -3.08969 0.00000 0.00002 0.00015 0.00017 -3.08952 D5 0.00057 -0.00000 -0.00013 -0.00009 -0.00021 0.00036 D6 3.12839 0.00001 0.00247 0.00016 0.00264 3.13102 D7 3.13869 0.00000 0.00007 -0.00007 -0.00001 3.13868 D8 -0.01668 0.00001 0.00266 0.00018 0.00284 -0.01384 D9 0.01279 0.00000 0.00042 -0.00006 0.00036 0.01315 D10 -3.12957 -0.00000 0.00026 -0.00002 0.00024 -3.12933 D11 -3.11860 -0.00001 -0.00152 -0.00025 -0.00177 -3.12036 D12 0.02223 -0.00001 -0.00168 -0.00021 -0.00188 0.02035 D13 -0.02492 0.00000 -0.00060 0.00026 -0.00034 -0.02525 D14 -3.13390 -0.00000 0.00012 -0.00016 -0.00004 -3.13394 D15 3.11732 0.00001 -0.00047 0.00023 -0.00024 3.11709 D16 0.00834 -0.00000 0.00025 -0.00019 0.00007 0.00840 D17 3.13658 -0.00001 0.00006 -0.00004 0.00002 3.13659 D18 -0.00569 -0.00001 -0.00008 -0.00001 -0.00009 -0.00578 D19 0.02366 -0.00001 0.00046 -0.00033 0.00013 0.02379 D20 3.09889 -0.00000 0.00023 -0.00027 -0.00005 3.09884 D21 3.12300 0.00000 -0.00047 0.00022 -0.00026 3.12274 D22 -0.08496 0.00001 -0.00071 0.00028 -0.00044 -0.08539 D23 -0.00684 0.00001 -0.00030 0.00029 -0.00001 -0.00684 D24 -3.10869 0.00000 0.00058 -0.00022 0.00036 -3.10833 D25 -0.42936 0.00001 -0.00081 0.00054 -0.00027 -0.42963 D26 -2.75510 -0.00001 0.00009 -0.00024 -0.00015 -2.75525 D27 2.77769 0.00001 -0.00058 0.00048 -0.00009 2.77759 D28 0.45194 -0.00001 0.00032 -0.00030 0.00002 0.45197 D29 0.00351 -0.00003 0.00028 -0.00033 -0.00005 0.00345 D30 -3.13750 0.00000 0.00007 -0.00008 -0.00001 -3.13751 D31 0.00137 0.00002 -0.00013 0.00022 0.00009 0.00147 D32 -3.14080 -0.00000 0.00008 -0.00003 0.00005 -3.14076 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.004586 0.001800 NO RMS Displacement 0.000864 0.001200 YES Predicted change in Energy=-1.802578D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.060198 0.251486 0.048100 2 6 0 -1.486220 1.371192 -0.447476 3 7 0 -0.204975 1.599080 -0.718597 4 6 0 0.598591 0.531616 -0.444126 5 6 0 0.118034 -0.695239 0.060097 6 6 0 -1.258483 -0.794564 0.314427 7 7 0 1.178427 -1.562102 0.238839 8 6 0 2.210189 -0.808889 -0.173793 9 7 0 1.948234 0.457708 -0.600120 10 7 0 -1.840468 -1.964644 0.761524 11 1 0 -2.734850 -1.836384 1.215721 12 1 0 -1.215709 -2.576899 1.268617 13 1 0 -2.174398 2.191527 -0.645010 14 1 0 3.225752 -1.195262 -0.169732 15 11 0 1.109945 3.465980 -1.616518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.352326 0.000000 3 N 2.417785 1.329297 0.000000 4 C 2.718440 2.247518 1.364014 0.000000 5 C 2.375105 2.664845 2.444299 1.410797 0.000000 6 C 1.344581 2.307133 2.811859 2.404762 1.403335 7 N 3.716743 4.021889 3.581000 2.277346 1.381244 8 C 4.405659 4.300128 3.453715 2.113594 2.108254 9 N 4.065740 3.557138 2.439893 1.360637 2.261593 10 N 2.338480 3.565807 4.191149 3.692413 2.437031 11 H 2.485497 3.822806 4.684472 4.412975 3.282778 12 H 3.194148 4.313418 4.733857 3.985980 2.603850 13 H 2.063299 1.088833 2.057920 3.238075 3.753110 14 H 5.484687 5.372757 4.458642 3.155848 3.156067 15 Na 4.811832 3.534808 2.453689 3.201012 4.594634 6 7 8 9 10 6 C 0.000000 7 N 2.556044 0.000000 8 C 3.502892 1.342434 0.000000 9 N 3.561968 2.318640 1.361853 0.000000 10 N 1.381191 3.090140 4.314906 4.698524 0.000000 11 H 2.019252 4.042681 5.238312 5.521904 1.011270 12 H 2.022134 2.796809 4.116210 4.765664 1.011100 13 H 3.267439 5.110025 5.333774 4.472610 4.400410 14 H 4.528061 2.119680 1.086586 2.132978 5.208241 15 Na 5.243113 5.359911 4.643974 3.284127 6.622062 11 12 13 14 15 11 H 0.000000 12 H 1.690844 0.000000 13 H 4.472191 5.226752 0.000000 14 H 6.152991 4.868711 6.392015 0.000000 15 Na 7.135762 7.088657 3.654445 5.319493 0.000000 Symmetry turned off by external request. Stoichiometry C5H4N5Na Framework group C1[X(C5H4N5Na)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6854052 0.8923035 0.5837283 Standard basis: 6-311++G(d,p) (5D, 7F) 278 basis functions, 446 primitive gaussians, 289 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.5169663069 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.8300 1.100 -2.060198 0.251486 0.048100 2 C 2 1.9255 1.100 -1.486220 1.371192 -0.447476 3 N 3 1.8300 1.100 -0.204975 1.599080 -0.718597 4 C 4 1.9255 1.100 0.598591 0.531616 -0.444126 5 C 5 1.9255 1.100 0.118034 -0.695239 0.060097 6 C 6 1.9255 1.100 -1.258483 -0.794564 0.314427 7 N 7 1.8300 1.100 1.178427 -1.562102 0.238839 8 C 8 1.9255 1.100 2.210189 -0.808889 -0.173793 9 N 9 1.8300 1.100 1.948234 0.457708 -0.600120 10 N 10 1.8300 1.100 -1.840468 -1.964644 0.761524 11 H 11 1.4430 1.100 -2.734850 -1.836384 1.215721 12 H 12 1.4430 1.100 -1.215709 -2.576899 1.268617 13 H 13 1.4430 1.100 -2.174398 2.191527 -0.645010 14 H 14 1.4430 1.100 3.225752 -1.195262 -0.169732 15 Na 15 1.4915 1.100 1.109945 3.465980 -1.616518 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 278 RedAO= T EigKep= 1.73D-06 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Initial guess from the checkpoint file: "Ad_Na-N3_CCSD_opt.chk" B after Tr= 0.000113 -0.000175 0.000098 Rot= 1.000000 -0.000112 0.000036 0.000061 Ang= -0.02 deg. 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. Inv3: Mode=1 IEnd= 6074787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 355. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1408 190. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 355. Iteration 1 A^-1*A deviation from orthogonality is 8.86D-15 for 1344 1319. Error on total polarization charges = 0.01553 SCF Done: E(RHF) = -625.999276114 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0016 ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.21D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 16 278 NBasis= 278 NAE= 40 NBE= 40 NFC= 15 NFV= 0 NROrb= 263 NOA= 25 NOB= 25 NVA= 238 NVB= 238 **** Warning!!: The largest alpha MO coefficient is 0.16704356D+03 Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 6440687702 LASXX= 213501400 LTotXX= 213501400 LenRXX= 429410550 LTotAB= 215909150 MaxLAS= 262783025 LenRXY= 0 NonZer= 642911950 LenScr= 968150016 LnRSAI= 262783025 LnScr1= 395720704 LExtra= 0 Total= 2056064295 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 25. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7676111980D-01 E2= -0.2172908055D+00 alpha-beta T2 = 0.3744073345D+00 E2= -0.1117831296D+01 beta-beta T2 = 0.7676111980D-01 E2= -0.2172908055D+00 ANorm= 0.1236094484D+01 E2 = -0.1552412907D+01 EUMP2 = -0.62755168902080D+03 Keep R2 and R3 ints in memory in canonical form, NReq=1516220719. CIDS: In Core Option IDoMem= 1. Iterations= 50 Convergence= 0.100D-07 Produce multiple copies of IABC intergrals Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. MP4(R+Q)= 0.43165326D-01 E3= 0.76585351D-02 EUMP3= -0.62754403049D+03 E4(DQ)= 0.36011799D-02 UMP4(DQ)= -0.62754042931D+03 E4(SDQ)= -0.17466278D-01 UMP4(SDQ)= -0.62756149676D+03 DE(Corr)= -1.5011675 E(Corr)= -627.50044365 NORM(A)= 0.12234353D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5563860 E(CORR)= -627.55566216 Delta=-5.52D-02 NORM(A)= 0.12441195D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5550288 E(CORR)= -627.55430488 Delta= 1.36D-03 NORM(A)= 0.12490567D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5596001 E(CORR)= -627.55887624 Delta=-4.57D-03 NORM(A)= 0.12508164D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601750 E(CORR)= -627.55945111 Delta=-5.75D-04 NORM(A)= 0.12516127D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602501 E(CORR)= -627.55952616 Delta=-7.51D-05 NORM(A)= 0.12518141D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602620 E(CORR)= -627.55953807 Delta=-1.19D-05 NORM(A)= 0.12518308D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602645 E(CORR)= -627.55954066 Delta=-2.59D-06 NORM(A)= 0.12518626D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602560 E(CORR)= -627.55953208 Delta= 8.58D-06 NORM(A)= 0.12518615D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602619 E(CORR)= -627.55953805 Delta=-5.97D-06 NORM(A)= 0.12518647D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602618 E(CORR)= -627.55953795 Delta= 1.01D-07 NORM(A)= 0.12518668D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602639 E(CORR)= -627.55953997 Delta=-2.02D-06 NORM(A)= 0.12518683D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602642 E(CORR)= -627.55954026 Delta=-2.99D-07 NORM(A)= 0.12518693D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602645 E(CORR)= -627.55954057 Delta=-3.01D-07 NORM(A)= 0.12518698D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602645 E(CORR)= -627.55954066 Delta=-9.67D-08 NORM(A)= 0.12518701D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602646 E(CORR)= -627.55954069 Delta=-2.72D-08 NORM(A)= 0.12518702D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602646 E(CORR)= -627.55954070 Delta=-6.55D-09 NORM(A)= 0.12518702D+01 Wavefunction amplitudes converged. E(Corr)= -627.55954070 Largest amplitude= 2.48D-02 Z-amplitude iterations Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084097 E(Z)= -627.50768585 Delta= 5.19D-02 NORM(A)= 0.12519505D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084215 E(Z)= -627.50769760 Delta=-1.17D-05 NORM(A)= 0.12519424D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084169 E(Z)= -627.50769297 Delta= 4.62D-06 NORM(A)= 0.12519973D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084243 E(Z)= -627.50770041 Delta=-7.44D-06 NORM(A)= 0.12520076D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084252 E(Z)= -627.50770127 Delta=-8.55D-07 NORM(A)= 0.12303187D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058644 E(Z)= -627.50514056 Delta= 2.56D-03 NORM(A)= 0.12303071D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058602 E(Z)= -627.50513636 Delta= 4.20D-06 NORM(A)= 0.12303069D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058618 E(Z)= -627.50513789 Delta=-1.53D-06 NORM(A)= 0.12303054D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058615 E(Z)= -627.50513764 Delta= 2.51D-07 NORM(A)= 0.12303065D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058610 E(Z)= -627.50513713 Delta= 5.10D-07 NORM(A)= 0.12303072D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058613 E(Z)= -627.50513745 Delta=-3.19D-07 NORM(A)= 0.12303075D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058613 E(Z)= -627.50513740 Delta= 4.91D-08 NORM(A)= 0.12303076D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058613 E(Z)= -627.50513742 Delta=-2.07D-08 NORM(A)= 0.12303077D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058613 E(Z)= -627.50513742 Delta= 3.47D-09 NORM(A)= 0.12303077D+01 Z-amplitudes converged. Discarding MO integrals. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=764199802. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.45D-03 Max=3.77D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.41D-04 Max=1.00D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.47D-04 Max=4.54D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.54D-05 Max=1.53D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.43D-05 Max=6.57D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.80D-06 Max=1.70D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.41D-06 Max=5.48D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.17D-06 Max=2.99D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.00D-07 Max=7.76D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.19D-07 Max=2.52D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.61D-08 Max=1.31D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.18D-08 Max=2.06D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.22D-09 Max=6.99D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.75D-09 Max=4.64D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.98D-10 Max=7.45D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.02D-10 Max=4.42D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.29D-11 Max=1.04D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=1.53D-11 Max=2.38D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=7. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000018853 -0.000073886 0.000048075 2 6 0.000135528 0.000095145 -0.000052939 3 7 -0.000239377 0.000054425 0.000022938 4 6 0.000092770 -0.000180690 0.000048084 5 6 -0.000055240 0.000199848 -0.000015827 6 6 -0.000051560 0.000004994 -0.000050698 7 7 0.000065246 -0.000017389 -0.000045040 8 6 0.000021530 -0.000051553 0.000065317 9 7 -0.000014466 -0.000005894 -0.000045164 10 7 0.000041882 0.000049209 0.000001106 11 1 -0.000038993 -0.000013092 0.000013941 12 1 -0.000007591 -0.000031185 0.000019001 13 1 0.000001758 -0.000024557 0.000008928 14 1 -0.000021084 0.000001303 -0.000010541 15 11 0.000050745 -0.000006678 -0.000007182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239377 RMS 0.000069734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115217 RMS 0.000033171 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.33D-07 DEPred=-1.80D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 5.00D-03 DXMaxT set to 3.23D-01 ITU= 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00580 0.01578 0.02094 0.02099 0.02188 Eigenvalues --- 0.02263 0.02294 0.02350 0.02485 0.02507 Eigenvalues --- 0.03516 0.06188 0.06413 0.14372 0.15764 Eigenvalues --- 0.16004 0.16042 0.17301 0.21917 0.24960 Eigenvalues --- 0.25111 0.25468 0.27603 0.29302 0.35172 Eigenvalues --- 0.36228 0.39249 0.43540 0.45520 0.46125 Eigenvalues --- 0.47462 0.47728 0.49910 0.51897 0.52850 Eigenvalues --- 0.55383 0.55738 0.58267 0.71435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.15339066D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.81984 -0.81984 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00076330 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55553 0.00007 -0.00004 0.00012 0.00008 2.55561 R2 2.54089 -0.00005 0.00009 -0.00006 0.00003 2.54092 R3 2.51201 -0.00010 0.00010 -0.00012 -0.00003 2.51198 R4 2.05760 -0.00002 0.00004 -0.00002 0.00002 2.05762 R5 2.57761 0.00010 0.00003 0.00016 0.00019 2.57781 R6 4.63680 0.00002 0.00009 0.00025 0.00034 4.63714 R7 2.66602 -0.00012 -0.00002 -0.00019 -0.00022 2.66580 R8 2.57123 0.00001 0.00008 -0.00000 0.00008 2.57131 R9 2.65192 -0.00000 -0.00001 0.00002 0.00001 2.65193 R10 2.61017 0.00007 0.00007 0.00010 0.00018 2.61035 R11 2.61007 0.00001 0.00000 -0.00007 -0.00007 2.61001 R12 2.53683 -0.00004 -0.00000 -0.00005 -0.00005 2.53678 R13 2.57353 0.00001 0.00001 0.00003 0.00004 2.57357 R14 2.05335 -0.00002 0.00004 -0.00003 0.00002 2.05337 R15 1.91102 0.00003 -0.00001 0.00002 0.00000 1.91103 R16 1.91070 0.00003 -0.00000 0.00001 0.00000 1.91070 A1 2.05292 0.00001 -0.00004 -0.00001 -0.00005 2.05287 A2 2.24693 -0.00001 0.00009 0.00000 0.00009 2.24702 A3 2.00649 -0.00002 0.00001 -0.00010 -0.00009 2.00640 A4 2.02976 0.00003 -0.00010 0.00009 -0.00000 2.02976 A5 1.97427 0.00001 -0.00014 0.00001 -0.00013 1.97415 A6 2.37691 0.00008 0.00091 0.00031 0.00122 2.37812 A7 1.93197 -0.00009 -0.00076 -0.00032 -0.00108 1.93089 A8 2.15532 -0.00003 0.00011 -0.00006 0.00005 2.15537 A9 2.21905 0.00000 -0.00010 -0.00002 -0.00012 2.21893 A10 1.90881 0.00003 -0.00000 0.00008 0.00007 1.90888 A11 2.04929 0.00004 -0.00003 0.00010 0.00007 2.04936 A12 1.90765 -0.00002 0.00003 -0.00003 0.00000 1.90765 A13 2.32563 -0.00002 -0.00001 -0.00006 -0.00007 2.32556 A14 2.08737 -0.00002 0.00001 -0.00004 -0.00003 2.08733 A15 2.06229 0.00002 -0.00008 0.00007 -0.00001 2.06228 A16 2.13168 -0.00001 0.00006 -0.00003 0.00004 2.13172 A17 1.77025 0.00001 -0.00005 0.00000 -0.00004 1.77020 A18 2.06034 -0.00003 0.00006 -0.00002 0.00004 2.06038 A19 2.11493 0.00002 -0.00005 0.00004 -0.00001 2.11492 A20 2.10791 0.00001 -0.00001 -0.00002 -0.00003 2.10788 A21 1.77770 0.00000 -0.00004 -0.00003 -0.00007 1.77763 A22 1.99391 0.00003 -0.00007 0.00018 0.00010 1.99402 A23 1.99870 0.00003 -0.00006 0.00020 0.00014 1.99884 A24 1.98016 -0.00003 0.00002 0.00009 0.00011 1.98027 D1 -0.00080 -0.00000 0.00003 -0.00002 0.00001 -0.00079 D2 -3.13916 -0.00000 -0.00014 -0.00008 -0.00022 -3.13937 D3 -0.01184 0.00001 0.00001 0.00022 0.00023 -0.01161 D4 -3.08952 0.00000 0.00014 0.00008 0.00022 -3.08930 D5 0.00036 -0.00000 -0.00018 -0.00002 -0.00019 0.00016 D6 3.13102 -0.00000 0.00216 -0.00009 0.00208 3.13310 D7 3.13868 0.00000 -0.00001 0.00004 0.00003 3.13871 D8 -0.01384 0.00000 0.00233 -0.00003 0.00230 -0.01154 D9 0.01315 -0.00000 0.00029 -0.00015 0.00015 0.01330 D10 -3.12933 -0.00000 0.00020 -0.00017 0.00002 -3.12931 D11 -3.12036 -0.00000 -0.00145 -0.00010 -0.00154 -3.12190 D12 0.02035 -0.00000 -0.00155 -0.00013 -0.00167 0.01868 D13 -0.02525 0.00001 -0.00028 0.00033 0.00006 -0.02519 D14 -3.13394 -0.00000 -0.00003 -0.00003 -0.00006 -3.13400 D15 3.11709 0.00001 -0.00019 0.00036 0.00017 3.11726 D16 0.00840 0.00000 0.00005 -0.00001 0.00005 0.00845 D17 3.13659 -0.00001 0.00001 -0.00007 -0.00006 3.13654 D18 -0.00578 -0.00001 -0.00007 -0.00009 -0.00017 -0.00595 D19 0.02379 -0.00001 0.00011 -0.00036 -0.00026 0.02353 D20 3.09884 -0.00000 -0.00004 -0.00021 -0.00025 3.09859 D21 3.12274 0.00000 -0.00021 0.00011 -0.00010 3.12264 D22 -0.08539 0.00001 -0.00036 0.00026 -0.00010 -0.08549 D23 -0.00684 0.00001 -0.00001 0.00010 0.00010 -0.00675 D24 -3.10833 -0.00000 0.00029 -0.00034 -0.00005 -3.10838 D25 -0.42963 0.00002 -0.00022 0.00049 0.00027 -0.42936 D26 -2.75525 -0.00001 -0.00012 -0.00004 -0.00016 -2.75541 D27 2.77759 0.00001 -0.00008 0.00034 0.00026 2.77786 D28 0.45197 -0.00001 0.00002 -0.00018 -0.00016 0.45181 D29 0.00345 -0.00002 -0.00004 -0.00018 -0.00023 0.00323 D30 -3.13751 0.00000 -0.00001 0.00004 0.00003 -3.13748 D31 0.00147 0.00002 0.00008 0.00018 0.00026 0.00172 D32 -3.14076 -0.00000 0.00004 -0.00004 -0.00000 -3.14076 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003936 0.001800 NO RMS Displacement 0.000764 0.001200 YES Predicted change in Energy=-1.576677D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.060418 0.251391 0.048258 2 6 0 -1.486587 1.371014 -0.447792 3 7 0 -0.205465 1.598972 -0.719367 4 6 0 0.598260 0.531577 -0.444579 5 6 0 0.117939 -0.695045 0.060112 6 6 0 -1.258538 -0.794545 0.314627 7 7 0 1.178510 -1.561819 0.238965 8 6 0 2.210090 -0.808586 -0.174002 9 7 0 1.947918 0.457799 -0.600895 10 7 0 -1.840325 -1.964604 0.761930 11 1 0 -2.734790 -1.836515 1.216015 12 1 0 -1.215508 -2.576884 1.268922 13 1 0 -2.174949 2.191160 -0.645527 14 1 0 3.225707 -1.194843 -0.170006 15 11 0 1.112028 3.465531 -1.614708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.352369 0.000000 3 N 2.417865 1.329283 0.000000 4 C 2.718448 2.247500 1.364117 0.000000 5 C 2.375105 2.664784 2.444318 1.410682 0.000000 6 C 1.344598 2.307149 2.811944 2.404723 1.403342 7 N 3.716820 4.021926 3.581115 2.277329 1.381338 8 C 4.405699 4.300121 3.453789 2.113585 2.108269 9 N 4.065803 3.557137 2.439952 1.360681 2.261593 10 N 2.338461 3.565796 4.191190 3.692327 2.437032 11 H 2.485516 3.822893 4.684631 4.413010 3.282854 12 H 3.194219 4.313524 4.734052 3.986021 2.603962 13 H 2.063288 1.088844 2.057914 3.238100 3.753058 14 H 5.484737 5.372755 4.458714 3.155850 3.156100 15 Na 4.812542 3.535745 2.453868 3.200195 4.593869 6 7 8 9 10 6 C 0.000000 7 N 2.556098 0.000000 8 C 3.502904 1.342408 0.000000 9 N 3.562009 2.318665 1.361875 0.000000 10 N 1.381156 3.090160 4.314882 4.698522 0.000000 11 H 2.019288 4.042772 5.238380 5.522028 1.011271 12 H 2.022193 2.796871 4.116264 4.765792 1.011101 13 H 3.267436 5.110075 5.333796 4.472646 4.400373 14 H 4.528086 2.119656 1.086594 2.132987 5.208235 15 Na 5.243106 5.358616 4.642138 3.282222 6.622021 11 12 13 14 15 11 H 0.000000 12 H 1.690906 0.000000 13 H 4.472240 5.226843 0.000000 14 H 6.153074 4.868771 6.392043 0.000000 15 Na 7.136015 7.088267 3.656166 5.317320 0.000000 Symmetry turned off by external request. Stoichiometry C5H4N5Na Framework group C1[X(C5H4N5Na)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6857217 0.8923353 0.5837774 Standard basis: 6-311++G(d,p) (5D, 7F) 278 basis functions, 446 primitive gaussians, 289 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.5237872567 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.8300 1.100 -2.060418 0.251391 0.048258 2 C 2 1.9255 1.100 -1.486587 1.371014 -0.447792 3 N 3 1.8300 1.100 -0.205465 1.598972 -0.719367 4 C 4 1.9255 1.100 0.598260 0.531577 -0.444579 5 C 5 1.9255 1.100 0.117939 -0.695045 0.060112 6 C 6 1.9255 1.100 -1.258538 -0.794545 0.314627 7 N 7 1.8300 1.100 1.178510 -1.561819 0.238965 8 C 8 1.9255 1.100 2.210090 -0.808586 -0.174002 9 N 9 1.8300 1.100 1.947918 0.457799 -0.600895 10 N 10 1.8300 1.100 -1.840325 -1.964604 0.761930 11 H 11 1.4430 1.100 -2.734790 -1.836515 1.216015 12 H 12 1.4430 1.100 -1.215508 -2.576884 1.268922 13 H 13 1.4430 1.100 -2.174949 2.191160 -0.645527 14 H 14 1.4430 1.100 3.225707 -1.194843 -0.170006 15 Na 15 1.4915 1.100 1.112028 3.465531 -1.614708 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 278 RedAO= T EigKep= 1.72D-06 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Initial guess from the checkpoint file: "Ad_Na-N3_CCSD_opt.chk" B after Tr= 0.000165 -0.000102 0.000134 Rot= 1.000000 -0.000069 0.000025 0.000068 Ang= -0.01 deg. 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. Inv3: Mode=1 IEnd= 6074787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 355. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 1413 962. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 355. Iteration 1 A^-1*A deviation from orthogonality is 7.00D-15 for 1344 1319. Error on total polarization charges = 0.01553 SCF Done: E(RHF) = -625.999272175 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0016 ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.21D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 16 278 NBasis= 278 NAE= 40 NBE= 40 NFC= 15 NFV= 0 NROrb= 263 NOA= 25 NOB= 25 NVA= 238 NVB= 238 **** Warning!!: The largest alpha MO coefficient is 0.16726370D+03 Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 6440687702 LASXX= 213501400 LTotXX= 213501400 LenRXX= 429410550 LTotAB= 215909150 MaxLAS= 262783025 LenRXY= 0 NonZer= 642911950 LenScr= 968150016 LnRSAI= 262783025 LnScr1= 395720704 LExtra= 0 Total= 2056064295 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 25. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7676060089D-01 E2= -0.2172897664D+00 alpha-beta T2 = 0.3744097899D+00 E2= -0.1117834694D+01 beta-beta T2 = 0.7676060089D-01 E2= -0.2172897664D+00 ANorm= 0.1236095058D+01 E2 = -0.1552414227D+01 EUMP2 = -0.62755168640238D+03 Keep R2 and R3 ints in memory in canonical form, NReq=1516220719. CIDS: In Core Option IDoMem= 1. Iterations= 50 Convergence= 0.100D-07 Produce multiple copies of IABC intergrals Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. MP4(R+Q)= 0.43164619D-01 E3= 0.76572407D-02 EUMP3= -0.62754402916D+03 E4(DQ)= 0.36007669D-02 UMP4(DQ)= -0.62754042839D+03 E4(SDQ)= -0.17468220D-01 UMP4(SDQ)= -0.62756149738D+03 DE(Corr)= -1.5011708 E(Corr)= -627.50044298 NORM(A)= 0.12234378D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5563895 E(CORR)= -627.55566167 Delta=-5.52D-02 NORM(A)= 0.12441225D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5550327 E(CORR)= -627.55430483 Delta= 1.36D-03 NORM(A)= 0.12490603D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5596042 E(CORR)= -627.55887642 Delta=-4.57D-03 NORM(A)= 0.12508202D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601792 E(CORR)= -627.55945133 Delta=-5.75D-04 NORM(A)= 0.12516166D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602542 E(CORR)= -627.55952639 Delta=-7.51D-05 NORM(A)= 0.12518180D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602661 E(CORR)= -627.55953830 Delta=-1.19D-05 NORM(A)= 0.12518347D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602687 E(CORR)= -627.55954088 Delta=-2.58D-06 NORM(A)= 0.12518664D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602601 E(CORR)= -627.55953230 Delta= 8.58D-06 NORM(A)= 0.12518654D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602661 E(CORR)= -627.55953827 Delta=-5.97D-06 NORM(A)= 0.12518686D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602660 E(CORR)= -627.55953817 Delta= 1.01D-07 NORM(A)= 0.12518706D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602680 E(CORR)= -627.55954019 Delta=-2.02D-06 NORM(A)= 0.12518721D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602683 E(CORR)= -627.55954049 Delta=-2.99D-07 NORM(A)= 0.12518732D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602686 E(CORR)= -627.55954079 Delta=-3.01D-07 NORM(A)= 0.12518737D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602687 E(CORR)= -627.55954088 Delta=-9.61D-08 NORM(A)= 0.12518740D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602687 E(CORR)= -627.55954091 Delta=-2.76D-08 NORM(A)= 0.12518741D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602687 E(CORR)= -627.55954092 Delta=-6.73D-09 NORM(A)= 0.12518741D+01 Wavefunction amplitudes converged. E(Corr)= -627.55954092 Largest amplitude= 2.48D-02 Z-amplitude iterations Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084136 E(Z)= -627.50768578 Delta= 5.19D-02 NORM(A)= 0.12519965D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084315 E(Z)= -627.50770367 Delta=-1.79D-05 NORM(A)= 0.12519919D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084252 E(Z)= -627.50769740 Delta= 6.27D-06 NORM(A)= 0.12510489D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083189 E(Z)= -627.50759104 Delta= 1.06D-04 NORM(A)= 0.12521689D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084467 E(Z)= -627.50771886 Delta=-1.28D-04 NORM(A)= 0.12303207D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058678 E(Z)= -627.50514000 Delta= 2.58D-03 NORM(A)= 0.12303081D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058636 E(Z)= -627.50513575 Delta= 4.25D-06 NORM(A)= 0.12303092D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058627 E(Z)= -627.50513486 Delta= 8.88D-07 NORM(A)= 0.12303073D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058653 E(Z)= -627.50513747 Delta=-2.60D-06 NORM(A)= 0.12303087D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058639 E(Z)= -627.50513605 Delta= 1.42D-06 NORM(A)= 0.12303101D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058645 E(Z)= -627.50513670 Delta=-6.51D-07 NORM(A)= 0.12303104D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058645 E(Z)= -627.50513670 Delta=-7.16D-09 NORM(A)= 0.12303105D+01 Z-amplitudes converged. Discarding MO integrals. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=764199802. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.45D-03 Max=3.77D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.41D-04 Max=1.00D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.47D-04 Max=4.53D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.54D-05 Max=1.52D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.43D-05 Max=6.57D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.80D-06 Max=1.70D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.41D-06 Max=5.48D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.17D-06 Max=2.99D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.00D-07 Max=7.77D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.19D-07 Max=2.52D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.61D-08 Max=1.32D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.18D-08 Max=2.06D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.22D-09 Max=6.99D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.75D-09 Max=4.65D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.98D-10 Max=7.45D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.02D-10 Max=4.42D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.29D-11 Max=1.04D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=1.53D-11 Max=2.37D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=7. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000052099 -0.000070018 0.000034760 2 6 0.000098926 0.000099087 -0.000064410 3 7 -0.000202747 -0.000024757 0.000067323 4 6 0.000114701 -0.000064329 -0.000010884 5 6 -0.000031641 0.000096082 0.000014850 6 6 -0.000068413 0.000026443 -0.000050835 7 7 0.000015504 0.000026891 -0.000035830 8 6 0.000045162 -0.000052300 0.000025670 9 7 -0.000051460 -0.000018942 -0.000006192 10 7 0.000040849 0.000041784 0.000003386 11 1 -0.000032176 -0.000011454 0.000013847 12 1 -0.000008802 -0.000023731 0.000017688 13 1 0.000008908 -0.000023719 0.000016540 14 1 -0.000024684 0.000003952 -0.000007749 15 11 0.000043774 -0.000004990 -0.000018163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202747 RMS 0.000054771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101151 RMS 0.000026154 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -2.23D-07 DEPred=-1.58D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 4.31D-03 DXMaxT set to 3.23D-01 ITU= 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00567 0.01533 0.02045 0.02095 0.02190 Eigenvalues --- 0.02272 0.02292 0.02340 0.02484 0.02507 Eigenvalues --- 0.03562 0.05801 0.06405 0.11735 0.15742 Eigenvalues --- 0.16005 0.16043 0.16599 0.22869 0.24959 Eigenvalues --- 0.25140 0.25655 0.27124 0.32560 0.35156 Eigenvalues --- 0.36266 0.37746 0.43383 0.44945 0.46124 Eigenvalues --- 0.47034 0.47740 0.48097 0.51372 0.52726 Eigenvalues --- 0.55036 0.55803 0.58003 0.64524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.69341195D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.79775 -0.79775 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00070670 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55561 0.00004 0.00006 0.00007 0.00014 2.55575 R2 2.54092 -0.00006 0.00003 -0.00009 -0.00006 2.54086 R3 2.51198 -0.00010 -0.00002 -0.00013 -0.00015 2.51183 R4 2.05762 -0.00003 0.00002 -0.00004 -0.00003 2.05759 R5 2.57781 0.00004 0.00016 0.00006 0.00021 2.57802 R6 4.63714 0.00002 0.00027 0.00038 0.00065 4.63779 R7 2.66580 -0.00006 -0.00017 -0.00009 -0.00026 2.66554 R8 2.57131 -0.00003 0.00007 -0.00005 0.00002 2.57133 R9 2.65193 -0.00000 0.00001 0.00002 0.00003 2.65196 R10 2.61035 0.00002 0.00014 0.00001 0.00016 2.61051 R11 2.61001 0.00001 -0.00005 -0.00002 -0.00007 2.60994 R12 2.53678 -0.00003 -0.00004 -0.00003 -0.00007 2.53672 R13 2.57357 0.00000 0.00003 0.00002 0.00005 2.57362 R14 2.05337 -0.00002 0.00001 -0.00004 -0.00003 2.05334 R15 1.91103 0.00003 0.00000 0.00003 0.00003 1.91105 R16 1.91070 0.00002 0.00000 0.00002 0.00002 1.91072 A1 2.05287 0.00002 -0.00004 0.00003 -0.00001 2.05286 A2 2.24702 -0.00002 0.00007 -0.00005 0.00002 2.24704 A3 2.00640 -0.00001 -0.00007 -0.00006 -0.00013 2.00627 A4 2.02976 0.00003 -0.00000 0.00011 0.00011 2.02987 A5 1.97415 0.00003 -0.00010 0.00008 -0.00002 1.97413 A6 2.37812 0.00005 0.00097 0.00030 0.00127 2.37939 A7 1.93089 -0.00008 -0.00086 -0.00038 -0.00124 1.92965 A8 2.15537 -0.00004 0.00004 -0.00009 -0.00005 2.15531 A9 2.21893 0.00002 -0.00010 0.00005 -0.00004 2.21889 A10 1.90888 0.00001 0.00006 0.00004 0.00009 1.90898 A11 2.04936 0.00003 0.00006 0.00007 0.00013 2.04949 A12 1.90765 -0.00002 0.00000 -0.00003 -0.00003 1.90761 A13 2.32556 -0.00001 -0.00006 -0.00002 -0.00007 2.32548 A14 2.08733 -0.00001 -0.00003 -0.00003 -0.00006 2.08728 A15 2.06228 0.00002 -0.00000 0.00007 0.00007 2.06235 A16 2.13172 -0.00001 0.00003 -0.00004 -0.00001 2.13171 A17 1.77020 0.00002 -0.00004 0.00005 0.00001 1.77022 A18 2.06038 -0.00004 0.00003 -0.00007 -0.00003 2.06035 A19 2.11492 0.00002 -0.00001 0.00006 0.00005 2.11497 A20 2.10788 0.00001 -0.00002 0.00001 -0.00001 2.10787 A21 1.77763 0.00002 -0.00006 0.00002 -0.00004 1.77759 A22 1.99402 0.00003 0.00008 0.00013 0.00022 1.99423 A23 1.99884 0.00003 0.00011 0.00013 0.00025 1.99909 A24 1.98027 -0.00002 0.00009 -0.00001 0.00008 1.98035 D1 -0.00079 -0.00000 0.00001 -0.00004 -0.00003 -0.00082 D2 -3.13937 -0.00000 -0.00017 0.00002 -0.00015 -3.13952 D3 -0.01161 0.00001 0.00018 0.00017 0.00035 -0.01126 D4 -3.08930 0.00000 0.00018 0.00005 0.00023 -3.08907 D5 0.00016 0.00000 -0.00015 0.00004 -0.00011 0.00005 D6 3.13310 -0.00001 0.00166 -0.00022 0.00144 3.13454 D7 3.13871 0.00000 0.00003 -0.00002 0.00001 3.13872 D8 -0.01154 -0.00001 0.00184 -0.00028 0.00156 -0.00997 D9 0.01330 -0.00000 0.00012 -0.00018 -0.00006 0.01323 D10 -3.12931 -0.00000 0.00002 -0.00009 -0.00008 -3.12939 D11 -3.12190 0.00000 -0.00123 0.00001 -0.00122 -3.12312 D12 0.01868 0.00000 -0.00133 0.00010 -0.00123 0.01744 D13 -0.02519 0.00001 0.00005 0.00031 0.00036 -0.02483 D14 -3.13400 -0.00000 -0.00005 -0.00005 -0.00010 -3.13410 D15 3.11726 0.00001 0.00013 0.00024 0.00037 3.11762 D16 0.00845 -0.00000 0.00004 -0.00013 -0.00009 0.00836 D17 3.13654 -0.00000 -0.00004 -0.00001 -0.00005 3.13649 D18 -0.00595 -0.00000 -0.00013 0.00007 -0.00006 -0.00601 D19 0.02353 -0.00001 -0.00020 -0.00029 -0.00050 0.02304 D20 3.09859 -0.00000 -0.00020 -0.00016 -0.00037 3.09822 D21 3.12264 0.00000 -0.00008 0.00018 0.00010 3.12274 D22 -0.08549 0.00001 -0.00008 0.00031 0.00023 -0.08526 D23 -0.00675 0.00001 0.00008 0.00012 0.00019 -0.00656 D24 -3.10838 -0.00001 -0.00004 -0.00033 -0.00037 -3.10875 D25 -0.42936 0.00002 0.00021 0.00035 0.00056 -0.42880 D26 -2.75541 -0.00000 -0.00013 0.00008 -0.00004 -2.75545 D27 2.77786 0.00001 0.00021 0.00023 0.00044 2.77829 D28 0.45181 -0.00001 -0.00013 -0.00004 -0.00017 0.45164 D29 0.00323 -0.00001 -0.00018 -0.00008 -0.00026 0.00297 D30 -3.13748 0.00000 0.00003 -0.00006 -0.00003 -3.13751 D31 0.00172 0.00001 0.00020 0.00000 0.00021 0.00193 D32 -3.14076 -0.00000 -0.00000 -0.00002 -0.00002 -3.14077 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.004174 0.001800 NO RMS Displacement 0.000707 0.001200 YES Predicted change in Energy=-1.346732D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.060622 0.251308 0.048460 2 6 0 -1.486949 1.370926 -0.447983 3 7 0 -0.205987 1.598928 -0.719884 4 6 0 0.597964 0.531612 -0.444894 5 6 0 0.117854 -0.694723 0.060308 6 6 0 -1.258621 -0.794492 0.314827 7 7 0 1.178576 -1.561454 0.239104 8 6 0 2.210006 -0.808267 -0.174204 9 7 0 1.947596 0.457940 -0.601560 10 7 0 -1.840134 -1.964599 0.762241 11 1 0 -2.734846 -1.836918 1.215991 12 1 0 -1.215326 -2.576924 1.269209 13 1 0 -2.175524 2.190853 -0.645804 14 1 0 3.225649 -1.194414 -0.170340 15 11 0 1.114237 3.464829 -1.613516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.352443 0.000000 3 N 2.417871 1.329202 0.000000 4 C 2.718464 2.247515 1.364229 0.000000 5 C 2.375052 2.664706 2.444260 1.410543 0.000000 6 C 1.344565 2.307174 2.811961 2.404711 1.403358 7 N 3.716833 4.021936 3.581157 2.277254 1.381420 8 C 4.405739 4.300153 3.453893 2.113582 2.108314 9 N 4.065837 3.557138 2.440035 1.360690 2.261561 10 N 2.338449 3.565826 4.191164 3.692231 2.437009 11 H 2.485638 3.823130 4.684845 4.413173 3.283003 12 H 3.194315 4.313705 4.734236 3.986121 2.604129 13 H 2.063259 1.088829 2.057897 3.238161 3.752962 14 H 5.484764 5.372768 4.458798 3.155831 3.156150 15 Na 4.813378 3.536816 2.454212 3.199372 4.593075 6 7 8 9 10 6 C 0.000000 7 N 2.556147 0.000000 8 C 3.502958 1.342372 0.000000 9 N 3.562046 2.318633 1.361901 0.000000 10 N 1.381119 3.090114 4.314820 4.698462 0.000000 11 H 2.019403 4.042902 5.238542 5.522239 1.011286 12 H 2.022321 2.796973 4.116368 4.765947 1.011110 13 H 3.267385 5.110074 5.333855 4.472702 4.400325 14 H 4.528134 2.119640 1.086579 2.132990 5.208172 15 Na 5.243165 5.357225 4.640225 3.280232 6.622026 11 12 13 14 15 11 H 0.000000 12 H 1.690971 0.000000 13 H 4.472366 5.226945 0.000000 14 H 6.153228 4.868869 6.392086 0.000000 15 Na 7.136531 7.088000 3.658143 5.315013 0.000000 Symmetry turned off by external request. Stoichiometry C5H4N5Na Framework group C1[X(C5H4N5Na)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6860731 0.8923575 0.5838272 Standard basis: 6-311++G(d,p) (5D, 7F) 278 basis functions, 446 primitive gaussians, 289 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.5325820809 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.8300 1.100 -2.060622 0.251308 0.048460 2 C 2 1.9255 1.100 -1.486949 1.370926 -0.447983 3 N 3 1.8300 1.100 -0.205987 1.598928 -0.719884 4 C 4 1.9255 1.100 0.597964 0.531612 -0.444894 5 C 5 1.9255 1.100 0.117854 -0.694723 0.060308 6 C 6 1.9255 1.100 -1.258621 -0.794492 0.314827 7 N 7 1.8300 1.100 1.178576 -1.561454 0.239104 8 C 8 1.9255 1.100 2.210006 -0.808267 -0.174204 9 N 9 1.8300 1.100 1.947596 0.457940 -0.601560 10 N 10 1.8300 1.100 -1.840134 -1.964599 0.762241 11 H 11 1.4430 1.100 -2.734846 -1.836918 1.215991 12 H 12 1.4430 1.100 -1.215326 -2.576924 1.269209 13 H 13 1.4430 1.100 -2.175524 2.190853 -0.645804 14 H 14 1.4430 1.100 3.225649 -1.194414 -0.170340 15 Na 15 1.4915 1.100 1.114237 3.464829 -1.613516 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 278 RedAO= T EigKep= 1.72D-06 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Initial guess from the checkpoint file: "Ad_Na-N3_CCSD_opt.chk" B after Tr= 0.000201 -0.000059 0.000128 Rot= 1.000000 -0.000034 0.000020 0.000072 Ang= -0.01 deg. 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. Inv3: Mode=1 IEnd= 6074787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1147. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1407 968. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 5.47D-15 for 1344 1319. Error on total polarization charges = 0.01553 SCF Done: E(RHF) = -625.999275322 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0016 ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.21D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 16 278 NBasis= 278 NAE= 40 NBE= 40 NFC= 15 NFV= 0 NROrb= 263 NOA= 25 NOB= 25 NVA= 238 NVB= 238 **** Warning!!: The largest alpha MO coefficient is 0.16752319D+03 Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 6440687686 LASXX= 213501400 LTotXX= 213501400 LenRXX= 429410550 LTotAB= 215909150 MaxLAS= 262783025 LenRXY= 0 NonZer= 642911950 LenScr= 968150016 LnRSAI= 262783025 LnScr1= 395720704 LExtra= 0 Total= 2056064295 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 25. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7675894743D-01 E2= -0.2172879545D+00 alpha-beta T2 = 0.3744058293D+00 E2= -0.1117831946D+01 beta-beta T2 = 0.7675894743D-01 E2= -0.2172879545D+00 ANorm= 0.1236092118D+01 E2 = -0.1552407856D+01 EUMP2 = -0.62755168317739D+03 Keep R2 and R3 ints in memory in canonical form, NReq=1516220719. CIDS: In Core Option IDoMem= 1. Iterations= 50 Convergence= 0.100D-07 Produce multiple copies of IABC intergrals Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. MP4(R+Q)= 0.43162751D-01 E3= 0.76543394D-02 EUMP3= -0.62754402884D+03 E4(DQ)= 0.35999920D-02 UMP4(DQ)= -0.62754042885D+03 E4(SDQ)= -0.17468984D-01 UMP4(SDQ)= -0.62756149782D+03 DE(Corr)= -1.5011692 E(Corr)= -627.50044454 NORM(A)= 0.12234371D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5563858 E(CORR)= -627.55566115 Delta=-5.52D-02 NORM(A)= 0.12441214D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5550299 E(CORR)= -627.55430518 Delta= 1.36D-03 NORM(A)= 0.12490592D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5596013 E(CORR)= -627.55887665 Delta=-4.57D-03 NORM(A)= 0.12508191D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601762 E(CORR)= -627.55945153 Delta=-5.75D-04 NORM(A)= 0.12516154D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602513 E(CORR)= -627.55952658 Delta=-7.50D-05 NORM(A)= 0.12518167D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602632 E(CORR)= -627.55953848 Delta=-1.19D-05 NORM(A)= 0.12518334D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602657 E(CORR)= -627.55954106 Delta=-2.58D-06 NORM(A)= 0.12518651D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602572 E(CORR)= -627.55953249 Delta= 8.57D-06 NORM(A)= 0.12518640D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602631 E(CORR)= -627.55953845 Delta=-5.96D-06 NORM(A)= 0.12518672D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602630 E(CORR)= -627.55953835 Delta= 1.00D-07 NORM(A)= 0.12518693D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602650 E(CORR)= -627.55954037 Delta=-2.02D-06 NORM(A)= 0.12518708D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602653 E(CORR)= -627.55954067 Delta=-2.99D-07 NORM(A)= 0.12518719D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602656 E(CORR)= -627.55954097 Delta=-3.01D-07 NORM(A)= 0.12518724D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602657 E(CORR)= -627.55954106 Delta=-9.57D-08 NORM(A)= 0.12518726D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602658 E(CORR)= -627.55954109 Delta=-2.77D-08 NORM(A)= 0.12518727D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602658 E(CORR)= -627.55954110 Delta=-6.63D-09 NORM(A)= 0.12518728D+01 Wavefunction amplitudes converged. E(Corr)= -627.55954110 Largest amplitude= 2.48D-02 Z-amplitude iterations Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084121 E(Z)= -627.50768742 Delta= 5.19D-02 NORM(A)= 0.12519765D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084273 E(Z)= -627.50770260 Delta=-1.52D-05 NORM(A)= 0.12519718D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084219 E(Z)= -627.50769719 Delta= 5.40D-06 NORM(A)= 0.12521924D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084487 E(Z)= -627.50772404 Delta=-2.69D-05 NORM(A)= 0.12521570D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084440 E(Z)= -627.50771932 Delta= 4.72D-06 NORM(A)= 0.12303203D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058659 E(Z)= -627.50514118 Delta= 2.58D-03 NORM(A)= 0.12303092D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058613 E(Z)= -627.50513663 Delta= 4.55D-06 NORM(A)= 0.12303094D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058625 E(Z)= -627.50513783 Delta=-1.20D-06 NORM(A)= 0.12303072D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058628 E(Z)= -627.50513808 Delta=-2.44D-07 NORM(A)= 0.12303083D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058621 E(Z)= -627.50513746 Delta= 6.16D-07 NORM(A)= 0.12303091D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058625 E(Z)= -627.50513779 Delta=-3.28D-07 NORM(A)= 0.12303094D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058625 E(Z)= -627.50513784 Delta=-4.95D-08 NORM(A)= 0.12303096D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058625 E(Z)= -627.50513782 Delta= 1.86D-08 NORM(A)= 0.12303096D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058625 E(Z)= -627.50513781 Delta= 7.49D-09 NORM(A)= 0.12303097D+01 Z-amplitudes converged. Discarding MO integrals. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=764199802. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.45D-03 Max=3.77D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.41D-04 Max=1.00D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.47D-04 Max=4.52D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.54D-05 Max=1.52D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.43D-05 Max=6.58D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.80D-06 Max=1.69D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.41D-06 Max=5.49D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.17D-06 Max=2.98D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.00D-07 Max=7.77D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.19D-07 Max=2.52D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.61D-08 Max=1.32D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.18D-08 Max=2.06D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.22D-09 Max=6.99D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.75D-09 Max=4.65D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.98D-10 Max=7.45D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.02D-10 Max=4.43D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.29D-11 Max=1.04D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=1.53D-11 Max=2.36D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=7. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000048959 -0.000042393 0.000013387 2 6 0.000040132 0.000052064 -0.000043782 3 7 -0.000105616 -0.000060315 0.000075344 4 6 0.000090920 0.000054579 -0.000051838 5 6 0.000008296 -0.000029745 0.000034435 6 6 -0.000061261 0.000030652 -0.000032189 7 7 -0.000032648 0.000042940 -0.000011263 8 6 0.000036297 -0.000029979 -0.000014664 9 7 -0.000055418 -0.000018132 0.000017948 10 7 0.000023134 0.000022585 0.000012085 11 1 -0.000011587 -0.000001457 0.000005510 12 1 -0.000008822 -0.000004971 0.000007008 13 1 0.000011006 -0.000007953 0.000015846 14 1 -0.000015737 -0.000000639 -0.000004883 15 11 0.000032346 -0.000007237 -0.000022943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105616 RMS 0.000038272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066850 RMS 0.000017514 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.80D-07 DEPred=-1.35D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 3.64D-03 DXMaxT set to 3.23D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00605 0.01427 0.01956 0.02095 0.02187 Eigenvalues --- 0.02269 0.02283 0.02336 0.02482 0.02511 Eigenvalues --- 0.03610 0.05007 0.06555 0.09651 0.15813 Eigenvalues --- 0.16001 0.16042 0.16296 0.23372 0.24789 Eigenvalues --- 0.24969 0.25197 0.26595 0.32893 0.35265 Eigenvalues --- 0.36293 0.36963 0.43244 0.45564 0.46135 Eigenvalues --- 0.46805 0.47646 0.47974 0.51410 0.52560 Eigenvalues --- 0.54677 0.55833 0.56900 0.65145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.46471676D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.38657 -0.38657 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00042113 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55575 0.00001 0.00005 0.00005 0.00011 2.55585 R2 2.54086 -0.00005 -0.00002 -0.00008 -0.00011 2.54075 R3 2.51183 -0.00006 -0.00006 -0.00011 -0.00017 2.51166 R4 2.05759 -0.00002 -0.00001 -0.00004 -0.00005 2.05754 R5 2.57802 -0.00002 0.00008 0.00001 0.00009 2.57811 R6 4.63779 0.00002 0.00025 0.00035 0.00060 4.63839 R7 2.66554 0.00001 -0.00010 -0.00002 -0.00012 2.66542 R8 2.57133 -0.00004 0.00001 -0.00006 -0.00006 2.57127 R9 2.65196 0.00000 0.00001 0.00002 0.00004 2.65200 R10 2.61051 -0.00003 0.00006 -0.00003 0.00003 2.61053 R11 2.60994 -0.00000 -0.00003 -0.00001 -0.00004 2.60989 R12 2.53672 -0.00000 -0.00003 -0.00001 -0.00004 2.53668 R13 2.57362 -0.00000 0.00002 0.00001 0.00003 2.57365 R14 2.05334 -0.00001 -0.00001 -0.00004 -0.00005 2.05329 R15 1.91105 0.00001 0.00001 0.00002 0.00003 1.91108 R16 1.91072 0.00000 0.00001 0.00001 0.00002 1.91074 A1 2.05286 0.00001 -0.00001 0.00003 0.00003 2.05289 A2 2.24704 -0.00002 0.00001 -0.00006 -0.00005 2.24699 A3 2.00627 0.00000 -0.00005 -0.00002 -0.00007 2.00620 A4 2.02987 0.00002 0.00004 0.00009 0.00013 2.02999 A5 1.97413 0.00003 -0.00001 0.00010 0.00009 1.97422 A6 2.37939 0.00003 0.00049 0.00028 0.00077 2.38016 A7 1.92965 -0.00007 -0.00048 -0.00038 -0.00086 1.92879 A8 2.15531 -0.00003 -0.00002 -0.00008 -0.00010 2.15521 A9 2.21889 0.00002 -0.00002 0.00006 0.00004 2.21893 A10 1.90898 0.00000 0.00004 0.00002 0.00006 1.90904 A11 2.04949 0.00000 0.00005 0.00004 0.00009 2.04957 A12 1.90761 -0.00001 -0.00001 -0.00003 -0.00004 1.90757 A13 2.32548 0.00001 -0.00003 0.00000 -0.00003 2.32546 A14 2.08728 -0.00001 -0.00002 -0.00002 -0.00004 2.08724 A15 2.06235 0.00002 0.00003 0.00007 0.00009 2.06245 A16 2.13171 -0.00001 -0.00000 -0.00004 -0.00004 2.13167 A17 1.77022 0.00002 0.00000 0.00004 0.00004 1.77026 A18 2.06035 -0.00002 -0.00001 -0.00005 -0.00006 2.06028 A19 2.11497 0.00001 0.00002 0.00005 0.00006 2.11503 A20 2.10787 0.00001 -0.00001 0.00001 0.00000 2.10787 A21 1.77759 0.00001 -0.00001 0.00002 0.00000 1.77759 A22 1.99423 0.00001 0.00008 0.00011 0.00019 1.99443 A23 1.99909 0.00001 0.00010 0.00012 0.00021 1.99930 A24 1.98035 -0.00001 0.00003 0.00001 0.00004 1.98039 D1 -0.00082 -0.00000 -0.00001 -0.00001 -0.00002 -0.00085 D2 -3.13952 0.00000 -0.00006 0.00002 -0.00003 -3.13956 D3 -0.01126 0.00000 0.00013 0.00014 0.00027 -0.01099 D4 -3.08907 -0.00000 0.00009 -0.00000 0.00009 -3.08899 D5 0.00005 0.00000 -0.00004 0.00003 -0.00001 0.00004 D6 3.13454 -0.00001 0.00056 -0.00050 0.00005 3.13460 D7 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D8 -0.00997 -0.00002 0.00060 -0.00054 0.00007 -0.00991 D9 0.01323 -0.00000 -0.00002 -0.00019 -0.00021 0.01302 D10 -3.12939 -0.00000 -0.00003 -0.00014 -0.00017 -3.12955 D11 -3.12312 0.00001 -0.00047 0.00020 -0.00027 -3.12339 D12 0.01744 0.00001 -0.00048 0.00026 -0.00022 0.01722 D13 -0.02483 0.00001 0.00014 0.00031 0.00045 -0.02438 D14 -3.13410 0.00000 -0.00004 -0.00002 -0.00006 -3.13415 D15 3.11762 0.00000 0.00014 0.00027 0.00041 3.11804 D16 0.00836 -0.00000 -0.00003 -0.00006 -0.00010 0.00827 D17 3.13649 0.00000 -0.00002 0.00000 -0.00002 3.13647 D18 -0.00601 0.00000 -0.00002 0.00005 0.00003 -0.00599 D19 0.02304 -0.00000 -0.00019 -0.00028 -0.00047 0.02257 D20 3.09822 -0.00000 -0.00014 -0.00013 -0.00027 3.09795 D21 3.12274 0.00000 0.00004 0.00015 0.00019 3.12293 D22 -0.08526 0.00001 0.00009 0.00030 0.00039 -0.08487 D23 -0.00656 -0.00000 0.00007 0.00005 0.00012 -0.00644 D24 -3.10875 -0.00001 -0.00014 -0.00036 -0.00050 -3.10926 D25 -0.42880 0.00001 0.00022 0.00033 0.00055 -0.42825 D26 -2.75545 -0.00000 -0.00002 0.00008 0.00006 -2.75539 D27 2.77829 0.00001 0.00017 0.00019 0.00036 2.77865 D28 0.45164 -0.00000 -0.00006 -0.00007 -0.00013 0.45151 D29 0.00297 0.00000 -0.00010 -0.00001 -0.00011 0.00285 D30 -3.13751 -0.00000 -0.00001 -0.00003 -0.00004 -3.13755 D31 0.00193 -0.00000 0.00008 -0.00002 0.00006 0.00199 D32 -3.14077 0.00000 -0.00001 -0.00001 -0.00002 -3.14079 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002544 0.001800 NO RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-7.323669D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.060724 0.251262 0.048599 2 6 0 -1.487151 1.370960 -0.447934 3 7 0 -0.206293 1.598977 -0.719883 4 6 0 0.597831 0.531724 -0.444906 5 6 0 0.117822 -0.694456 0.060584 6 6 0 -1.258689 -0.794451 0.314920 7 7 0 1.178600 -1.561172 0.239224 8 6 0 2.209963 -0.808050 -0.174309 9 7 0 1.947406 0.458093 -0.601813 10 7 0 -1.839999 -1.964644 0.762304 11 1 0 -2.734973 -1.837363 1.215680 12 1 0 -1.215250 -2.577014 1.269308 13 1 0 -2.175853 2.190757 -0.645714 14 1 0 3.225600 -1.194143 -0.170595 15 11 0 1.115583 3.464126 -1.613511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.352499 0.000000 3 N 2.417811 1.329114 0.000000 4 C 2.718478 2.247549 1.364279 0.000000 5 C 2.374992 2.664672 2.444180 1.410478 0.000000 6 C 1.344509 2.307194 2.811912 2.404733 1.403377 7 N 3.716783 4.021917 3.581111 2.277178 1.381434 8 C 4.405746 4.300187 3.453943 2.113572 2.108348 9 N 4.065823 3.557132 2.440077 1.360659 2.261530 10 N 2.338448 3.565871 4.191094 3.692185 2.436976 11 H 2.485769 3.823350 4.684982 4.413355 3.283127 12 H 3.194386 4.313856 4.734319 3.986232 2.604250 13 H 2.063241 1.088804 2.057880 3.238215 3.752900 14 H 5.484748 5.372773 4.458825 3.155793 3.156171 15 Na 4.813941 3.537534 2.454529 3.198857 4.592595 6 7 8 9 10 6 C 0.000000 7 N 2.556163 0.000000 8 C 3.503009 1.342353 0.000000 9 N 3.562065 2.318584 1.361915 0.000000 10 N 1.381096 3.090040 4.314759 4.698394 0.000000 11 H 2.019517 4.042994 5.238697 5.522415 1.011300 12 H 2.022443 2.797057 4.116473 4.766064 1.011118 13 H 3.267334 5.110033 5.333897 4.472731 4.400304 14 H 4.528170 2.119639 1.086554 2.132982 5.208096 15 Na 5.243233 5.356325 4.639015 3.278979 6.622048 11 12 13 14 15 11 H 0.000000 12 H 1.691010 0.000000 13 H 4.472488 5.227017 0.000000 14 H 6.153366 4.868963 6.392103 0.000000 15 Na 7.137009 7.087934 3.659461 5.313534 0.000000 Symmetry turned off by external request. Stoichiometry C5H4N5Na Framework group C1[X(C5H4N5Na)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6863156 0.8923662 0.5838594 Standard basis: 6-311++G(d,p) (5D, 7F) 278 basis functions, 446 primitive gaussians, 289 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.5401272191 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.8300 1.100 -2.060724 0.251262 0.048599 2 C 2 1.9255 1.100 -1.487151 1.370960 -0.447934 3 N 3 1.8300 1.100 -0.206293 1.598977 -0.719883 4 C 4 1.9255 1.100 0.597831 0.531724 -0.444906 5 C 5 1.9255 1.100 0.117822 -0.694456 0.060584 6 C 6 1.9255 1.100 -1.258689 -0.794451 0.314920 7 N 7 1.8300 1.100 1.178600 -1.561172 0.239224 8 C 8 1.9255 1.100 2.209963 -0.808050 -0.174309 9 N 9 1.8300 1.100 1.947406 0.458093 -0.601813 10 N 10 1.8300 1.100 -1.839999 -1.964644 0.762304 11 H 11 1.4430 1.100 -2.734973 -1.837363 1.215680 12 H 12 1.4430 1.100 -1.215250 -2.577014 1.269308 13 H 13 1.4430 1.100 -2.175853 2.190757 -0.645714 14 H 14 1.4430 1.100 3.225600 -1.194143 -0.170595 15 Na 15 1.4915 1.100 1.115583 3.464126 -1.613511 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 278 RedAO= T EigKep= 1.72D-06 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Initial guess from the checkpoint file: "Ad_Na-N3_CCSD_opt.chk" B after Tr= 0.000144 -0.000004 0.000067 Rot= 1.000000 0.000019 0.000007 0.000043 Ang= 0.01 deg. 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. Inv3: Mode=1 IEnd= 6049200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1415. Iteration 1 A*A^-1 deviation from orthogonality is 1.40D-15 for 1317 990. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1415. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1381 1316. Error on total polarization charges = 0.01553 SCF Done: E(RHF) = -625.999282452 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0016 ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.21D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 16 278 NBasis= 278 NAE= 40 NBE= 40 NFC= 15 NFV= 0 NROrb= 263 NOA= 25 NOB= 25 NVA= 238 NVB= 238 **** Warning!!: The largest alpha MO coefficient is 0.16769993D+03 Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 6440687686 LASXX= 213501400 LTotXX= 213501400 LenRXX= 429410550 LTotAB= 215909150 MaxLAS= 262783025 LenRXY= 0 NonZer= 642911950 LenScr= 968150016 LnRSAI= 262783025 LnScr1= 395720704 LExtra= 0 Total= 2056064295 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 25. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7675740121D-01 E2= -0.2172867414D+00 alpha-beta T2 = 0.3743989676D+00 E2= -0.1117825894D+01 beta-beta T2 = 0.7675740121D-01 E2= -0.2172867414D+00 ANorm= 0.1236088092D+01 E2 = -0.1552399377D+01 EUMP2 = -0.62755168182896D+03 Keep R2 and R3 ints in memory in canonical form, NReq=1516220719. CIDS: In Core Option IDoMem= 1. Iterations= 50 Convergence= 0.100D-07 Produce multiple copies of IABC intergrals Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. MP4(R+Q)= 0.43161100D-01 E3= 0.76521475D-02 EUMP3= -0.62754402968D+03 E4(DQ)= 0.35993909D-02 UMP4(DQ)= -0.62754043029D+03 E4(SDQ)= -0.17468245D-01 UMP4(SDQ)= -0.62756149793D+03 DE(Corr)= -1.5011646 E(Corr)= -627.50044709 NORM(A)= 0.12234341D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5563786 E(CORR)= -627.55566104 Delta=-5.52D-02 NORM(A)= 0.12441175D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5550233 E(CORR)= -627.55430575 Delta= 1.36D-03 NORM(A)= 0.12490547D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5595944 E(CORR)= -627.55887687 Delta=-4.57D-03 NORM(A)= 0.12508143D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601692 E(CORR)= -627.55945166 Delta=-5.75D-04 NORM(A)= 0.12516104D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602442 E(CORR)= -627.55952669 Delta=-7.50D-05 NORM(A)= 0.12518117D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602561 E(CORR)= -627.55953858 Delta=-1.19D-05 NORM(A)= 0.12518283D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602587 E(CORR)= -627.55954116 Delta=-2.58D-06 NORM(A)= 0.12518600D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602501 E(CORR)= -627.55953259 Delta= 8.57D-06 NORM(A)= 0.12518590D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602561 E(CORR)= -627.55953855 Delta=-5.96D-06 NORM(A)= 0.12518621D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602560 E(CORR)= -627.55953846 Delta= 9.97D-08 NORM(A)= 0.12518642D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602580 E(CORR)= -627.55954047 Delta=-2.02D-06 NORM(A)= 0.12518657D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602583 E(CORR)= -627.55954077 Delta=-2.99D-07 NORM(A)= 0.12518668D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602586 E(CORR)= -627.55954107 Delta=-3.01D-07 NORM(A)= 0.12518673D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602587 E(CORR)= -627.55954117 Delta=-9.63D-08 NORM(A)= 0.12518676D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602587 E(CORR)= -627.55954120 Delta=-2.77D-08 NORM(A)= 0.12518677D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602587 E(CORR)= -627.55954120 Delta=-6.49D-09 NORM(A)= 0.12518677D+01 Wavefunction amplitudes converged. E(Corr)= -627.55954120 Largest amplitude= 2.48D-02 Z-amplitude iterations Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084071 E(Z)= -627.50768959 Delta= 5.19D-02 NORM(A)= 0.12519884D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084248 E(Z)= -627.50770725 Delta=-1.77D-05 NORM(A)= 0.12519697D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084172 E(Z)= -627.50769966 Delta= 7.59D-06 NORM(A)= 0.12514865D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083634 E(Z)= -627.50764584 Delta= 5.38D-05 NORM(A)= 0.12520968D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084329 E(Z)= -627.50771531 Delta=-6.95D-05 NORM(A)= 0.12303158D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058607 E(Z)= -627.50514319 Delta= 2.57D-03 NORM(A)= 0.12303042D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058567 E(Z)= -627.50513917 Delta= 4.02D-06 NORM(A)= 0.12303041D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058554 E(Z)= -627.50513783 Delta= 1.34D-06 NORM(A)= 0.12303026D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058583 E(Z)= -627.50514077 Delta=-2.94D-06 NORM(A)= 0.12303040D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058568 E(Z)= -627.50513924 Delta= 1.54D-06 NORM(A)= 0.12303055D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058575 E(Z)= -627.50513993 Delta=-6.92D-07 NORM(A)= 0.12303058D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058575 E(Z)= -627.50513993 Delta=-3.04D-09 NORM(A)= 0.12303059D+01 Z-amplitudes converged. Discarding MO integrals. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=764199802. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.45D-03 Max=3.77D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.41D-04 Max=9.99D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.47D-04 Max=4.52D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.54D-05 Max=1.52D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.43D-05 Max=6.58D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.80D-06 Max=1.69D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.41D-06 Max=5.49D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.17D-06 Max=2.98D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.00D-07 Max=7.76D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.19D-07 Max=2.52D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.61D-08 Max=1.32D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.18D-08 Max=2.06D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.22D-09 Max=6.98D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.75D-09 Max=4.65D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.98D-10 Max=7.45D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.02D-10 Max=4.43D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.29D-11 Max=1.04D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=1.53D-11 Max=2.35D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=7. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000016931 -0.000010629 -0.000002973 2 6 -0.000002681 -0.000009981 -0.000012480 3 7 -0.000015777 -0.000035942 0.000047650 4 6 0.000035143 0.000095412 -0.000054591 5 6 0.000032064 -0.000084872 0.000032122 6 6 -0.000033221 0.000019310 -0.000003431 7 7 -0.000044412 0.000025622 0.000005763 8 6 0.000012233 -0.000006494 -0.000031009 9 7 -0.000029466 -0.000008836 0.000020679 10 7 0.000000891 0.000004936 0.000015707 11 1 0.000006588 0.000009212 -0.000002390 12 1 -0.000007109 0.000012299 -0.000003707 13 1 0.000008289 0.000009307 0.000010905 14 1 -0.000001875 -0.000008267 -0.000002808 15 11 0.000022401 -0.000011076 -0.000019437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095412 RMS 0.000028174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045825 RMS 0.000013416 Search for a local minimum. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.03D-07 DEPred=-7.32D-08 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.96D-03 DXMaxT set to 3.23D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00615 0.01275 0.01848 0.02095 0.02192 Eigenvalues --- 0.02251 0.02284 0.02332 0.02481 0.02511 Eigenvalues --- 0.03639 0.04066 0.06542 0.08195 0.15793 Eigenvalues --- 0.16003 0.16054 0.16832 0.22379 0.24653 Eigenvalues --- 0.24962 0.25293 0.27082 0.30379 0.35201 Eigenvalues --- 0.36319 0.38738 0.43333 0.45636 0.46135 Eigenvalues --- 0.47518 0.47738 0.49656 0.52131 0.52695 Eigenvalues --- 0.55295 0.55801 0.56780 0.71765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-9.17197415D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.73309 -0.73309 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00037593 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55585 -0.00001 0.00008 -0.00002 0.00006 2.55591 R2 2.54075 -0.00002 -0.00008 -0.00001 -0.00009 2.54066 R3 2.51166 -0.00000 -0.00012 0.00001 -0.00011 2.51155 R4 2.05754 -0.00000 -0.00003 0.00000 -0.00003 2.05751 R5 2.57811 -0.00004 0.00007 -0.00006 0.00001 2.57812 R6 4.63839 0.00001 0.00044 0.00005 0.00049 4.63888 R7 2.66542 0.00005 -0.00009 0.00008 -0.00001 2.66540 R8 2.57127 -0.00003 -0.00004 -0.00002 -0.00007 2.57121 R9 2.65200 0.00001 0.00003 0.00001 0.00004 2.65204 R10 2.61053 -0.00004 0.00002 -0.00006 -0.00004 2.61049 R11 2.60989 -0.00001 -0.00003 -0.00001 -0.00004 2.60986 R12 2.53668 0.00001 -0.00003 0.00002 -0.00001 2.53667 R13 2.57365 -0.00000 0.00002 -0.00001 0.00001 2.57366 R14 2.05329 0.00000 -0.00003 0.00000 -0.00003 2.05326 R15 1.91108 -0.00001 0.00002 -0.00001 0.00001 1.91109 R16 1.91074 -0.00001 0.00001 -0.00001 -0.00000 1.91073 A1 2.05289 0.00000 0.00002 0.00000 0.00003 2.05292 A2 2.24699 -0.00000 -0.00004 -0.00001 -0.00005 2.24694 A3 2.00620 0.00000 -0.00005 0.00003 -0.00003 2.00617 A4 2.02999 -0.00000 0.00009 -0.00001 0.00008 2.03008 A5 1.97422 0.00002 0.00007 0.00003 0.00009 1.97431 A6 2.38016 0.00003 0.00056 0.00006 0.00062 2.38078 A7 1.92879 -0.00005 -0.00063 -0.00009 -0.00072 1.92807 A8 2.15521 -0.00001 -0.00007 0.00000 -0.00007 2.15514 A9 2.21893 0.00001 0.00003 0.00003 0.00006 2.21899 A10 1.90904 -0.00001 0.00004 -0.00003 0.00002 1.90905 A11 2.04957 -0.00001 0.00006 -0.00004 0.00002 2.04960 A12 1.90757 0.00000 -0.00003 0.00001 -0.00002 1.90755 A13 2.32546 0.00001 -0.00002 0.00004 0.00002 2.32547 A14 2.08724 0.00001 -0.00003 0.00002 -0.00001 2.08723 A15 2.06245 0.00000 0.00007 -0.00001 0.00006 2.06251 A16 2.13167 -0.00001 -0.00003 -0.00001 -0.00005 2.13162 A17 1.77026 0.00000 0.00003 0.00001 0.00004 1.77030 A18 2.06028 -0.00000 -0.00005 -0.00001 -0.00006 2.06023 A19 2.11503 0.00000 0.00005 -0.00000 0.00004 2.11508 A20 2.10787 0.00000 0.00000 0.00001 0.00001 2.10788 A21 1.77759 0.00001 0.00000 0.00002 0.00002 1.77762 A22 1.99443 -0.00000 0.00014 -0.00003 0.00011 1.99454 A23 1.99930 -0.00000 0.00016 -0.00003 0.00012 1.99943 A24 1.98039 0.00001 0.00003 0.00002 0.00004 1.98043 D1 -0.00085 0.00000 -0.00002 0.00001 -0.00000 -0.00085 D2 -3.13956 0.00000 -0.00003 0.00008 0.00006 -3.13950 D3 -0.01099 -0.00000 0.00020 -0.00004 0.00016 -0.01083 D4 -3.08899 -0.00000 0.00006 -0.00004 0.00002 -3.08896 D5 0.00004 0.00000 -0.00001 0.00005 0.00004 0.00008 D6 3.13460 -0.00001 0.00004 -0.00056 -0.00052 3.13408 D7 3.13872 -0.00000 -0.00000 -0.00002 -0.00002 3.13870 D8 -0.00991 -0.00002 0.00005 -0.00063 -0.00058 -0.01049 D9 0.01302 -0.00000 -0.00016 -0.00009 -0.00025 0.01277 D10 -3.12955 -0.00000 -0.00012 -0.00006 -0.00018 -3.12973 D11 -3.12339 0.00001 -0.00020 0.00036 0.00016 -3.12323 D12 0.01722 0.00001 -0.00016 0.00039 0.00023 0.01745 D13 -0.02438 0.00000 0.00033 0.00007 0.00040 -0.02398 D14 -3.13415 0.00000 -0.00004 0.00000 -0.00004 -3.13419 D15 3.11804 0.00000 0.00030 0.00004 0.00034 3.11838 D16 0.00827 -0.00000 -0.00007 -0.00003 -0.00010 0.00817 D17 3.13647 0.00000 -0.00001 0.00004 0.00003 3.13650 D18 -0.00599 0.00001 0.00002 0.00007 0.00009 -0.00590 D19 0.02257 -0.00000 -0.00034 0.00000 -0.00034 0.02223 D20 3.09795 -0.00000 -0.00020 -0.00000 -0.00020 3.09776 D21 3.12293 0.00000 0.00014 0.00009 0.00023 3.12316 D22 -0.08487 0.00000 0.00029 0.00009 0.00037 -0.08450 D23 -0.00644 -0.00000 0.00009 -0.00003 0.00006 -0.00637 D24 -3.10926 -0.00001 -0.00037 -0.00011 -0.00048 -3.10973 D25 -0.42825 0.00000 0.00040 -0.00002 0.00039 -0.42786 D26 -2.75539 0.00000 0.00005 0.00002 0.00007 -2.75532 D27 2.77865 0.00000 0.00026 -0.00001 0.00025 2.77890 D28 0.45151 0.00000 -0.00010 0.00003 -0.00007 0.45144 D29 0.00285 0.00001 -0.00008 0.00008 -0.00001 0.00285 D30 -3.13755 -0.00000 -0.00003 -0.00002 -0.00005 -3.13760 D31 0.00199 -0.00001 0.00004 -0.00009 -0.00005 0.00194 D32 -3.14079 0.00000 -0.00001 0.00001 -0.00001 -3.14080 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001956 0.001800 NO RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-4.585955D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.060810 0.251203 0.048685 2 6 0 -1.487314 1.371002 -0.447792 3 7 0 -0.206512 1.599069 -0.719668 4 6 0 0.597738 0.531882 -0.444790 5 6 0 0.117815 -0.694262 0.060852 6 6 0 -1.258743 -0.794434 0.314970 7 7 0 1.178619 -1.560948 0.239302 8 6 0 2.209932 -0.807854 -0.174394 9 7 0 1.947262 0.458288 -0.601854 10 7 0 -1.839911 -1.964714 0.762255 11 1 0 -2.735089 -1.837727 1.215318 12 1 0 -1.215210 -2.577091 1.269307 13 1 0 -2.176089 2.190737 -0.645480 14 1 0 3.225567 -1.193908 -0.170815 15 11 0 1.116619 3.463363 -1.613941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.352530 0.000000 3 N 2.417753 1.329054 0.000000 4 C 2.718489 2.247571 1.364282 0.000000 5 C 2.374966 2.664672 2.444129 1.410471 0.000000 6 C 1.344462 2.307199 2.811855 2.404761 1.403398 7 N 3.716736 4.021894 3.581050 2.277135 1.381410 8 C 4.405747 4.300209 3.453955 2.113570 2.108364 9 N 4.065799 3.557119 2.440083 1.360624 2.261509 10 N 2.338433 3.565886 4.191019 3.692165 2.436946 11 H 2.485822 3.823457 4.685023 4.413473 3.283195 12 H 3.194402 4.313920 4.734322 3.986304 2.604298 13 H 2.063237 1.088787 2.057865 3.238240 3.752882 14 H 5.484734 5.372777 4.458826 3.155772 3.156174 15 Na 4.814390 3.538127 2.454789 3.198395 4.592209 6 7 8 9 10 6 C 0.000000 7 N 2.556170 0.000000 8 C 3.503052 1.342350 0.000000 9 N 3.562071 2.318549 1.361923 0.000000 10 N 1.381077 3.089988 4.314727 4.698341 0.000000 11 H 2.019574 4.043058 5.238814 5.522518 1.011304 12 H 2.022502 2.797119 4.116561 4.766130 1.011117 13 H 3.267299 5.109995 5.333916 4.472729 4.400285 14 H 4.528201 2.119649 1.086537 2.132982 5.208054 15 Na 5.243270 5.355563 4.637987 3.277921 6.622038 11 12 13 14 15 11 H 0.000000 12 H 1.691036 0.000000 13 H 4.472536 5.227034 0.000000 14 H 6.153477 4.869050 6.392106 0.000000 15 Na 7.137360 7.087850 3.660522 5.312292 0.000000 Symmetry turned off by external request. Stoichiometry C5H4N5Na Framework group C1[X(C5H4N5Na)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6865197 0.8923790 0.5838893 Standard basis: 6-311++G(d,p) (5D, 7F) 278 basis functions, 446 primitive gaussians, 289 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.5476002146 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.8300 1.100 -2.060810 0.251203 0.048685 2 C 2 1.9255 1.100 -1.487314 1.371002 -0.447792 3 N 3 1.8300 1.100 -0.206512 1.599069 -0.719668 4 C 4 1.9255 1.100 0.597738 0.531882 -0.444790 5 C 5 1.9255 1.100 0.117815 -0.694262 0.060852 6 C 6 1.9255 1.100 -1.258743 -0.794434 0.314970 7 N 7 1.8300 1.100 1.178619 -1.560948 0.239302 8 C 8 1.9255 1.100 2.209932 -0.807854 -0.174394 9 N 9 1.8300 1.100 1.947262 0.458288 -0.601854 10 N 10 1.8300 1.100 -1.839911 -1.964714 0.762255 11 H 11 1.4430 1.100 -2.735089 -1.837727 1.215318 12 H 12 1.4430 1.100 -1.215210 -2.577091 1.269307 13 H 13 1.4430 1.100 -2.176089 2.190737 -0.645480 14 H 14 1.4430 1.100 3.225567 -1.193908 -0.170815 15 Na 15 1.4915 1.100 1.116619 3.463363 -1.613941 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 278 RedAO= T EigKep= 1.72D-06 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Initial guess from the checkpoint file: "Ad_Na-N3_CCSD_opt.chk" B after Tr= 0.000114 -0.000010 0.000039 Rot= 1.000000 0.000038 0.000005 0.000031 Ang= 0.01 deg. 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. Inv3: Mode=1 IEnd= 6049200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1395. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1410 961. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1417. Iteration 1 A^-1*A deviation from orthogonality is 6.82D-15 for 1342 1316. Error on total polarization charges = 0.01553 SCF Done: E(RHF) = -625.999288395 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0016 ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.21D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 16 278 NBasis= 278 NAE= 40 NBE= 40 NFC= 15 NFV= 0 NROrb= 263 NOA= 25 NOB= 25 NVA= 238 NVB= 238 **** Warning!!: The largest alpha MO coefficient is 0.16784613D+03 Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 6440687686 LASXX= 213501400 LTotXX= 213501400 LenRXX= 429410550 LTotAB= 215909150 MaxLAS= 262783025 LenRXY= 0 NonZer= 642911950 LenScr= 968150016 LnRSAI= 262783025 LnScr1= 395720704 LExtra= 0 Total= 2056064295 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 25. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7675649198D-01 E2= -0.2172863189D+00 alpha-beta T2 = 0.3743935097D+00 E2= -0.1117820921D+01 beta-beta T2 = 0.7675649198D-01 E2= -0.2172863189D+00 ANorm= 0.1236085148D+01 E2 = -0.1552393559D+01 EUMP2 = -0.62755168195333D+03 Keep R2 and R3 ints in memory in canonical form, NReq=1516220719. CIDS: In Core Option IDoMem= 1. Iterations= 50 Convergence= 0.100D-07 Produce multiple copies of IABC intergrals Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. MP4(R+Q)= 0.43160166D-01 E3= 0.76512144D-02 EUMP3= -0.62754403074D+03 E4(DQ)= 0.35990896D-02 UMP4(DQ)= -0.62754043165D+03 E4(SDQ)= -0.17467160D-01 UMP4(SDQ)= -0.62756149790D+03 DE(Corr)= -1.5011607 E(Corr)= -627.50044914 NORM(A)= 0.12234311D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5563728 E(CORR)= -627.55566118 Delta=-5.52D-02 NORM(A)= 0.12441138D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5550178 E(CORR)= -627.55430623 Delta= 1.35D-03 NORM(A)= 0.12490505D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5595886 E(CORR)= -627.55887703 Delta=-4.57D-03 NORM(A)= 0.12508098D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601633 E(CORR)= -627.55945174 Delta=-5.75D-04 NORM(A)= 0.12516057D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602384 E(CORR)= -627.55952676 Delta=-7.50D-05 NORM(A)= 0.12518069D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602503 E(CORR)= -627.55953865 Delta=-1.19D-05 NORM(A)= 0.12518235D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602528 E(CORR)= -627.55954122 Delta=-2.58D-06 NORM(A)= 0.12518552D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602443 E(CORR)= -627.55953266 Delta= 8.57D-06 NORM(A)= 0.12518542D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602502 E(CORR)= -627.55953862 Delta=-5.96D-06 NORM(A)= 0.12518574D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602501 E(CORR)= -627.55953852 Delta= 9.94D-08 NORM(A)= 0.12518594D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602521 E(CORR)= -627.55954053 Delta=-2.02D-06 NORM(A)= 0.12518610D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602524 E(CORR)= -627.55954083 Delta=-2.99D-07 NORM(A)= 0.12518620D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602527 E(CORR)= -627.55954113 Delta=-3.01D-07 NORM(A)= 0.12518625D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602528 E(CORR)= -627.55954123 Delta=-9.61D-08 NORM(A)= 0.12518628D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602529 E(CORR)= -627.55954126 Delta=-2.76D-08 NORM(A)= 0.12518629D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602529 E(CORR)= -627.55954126 Delta=-6.69D-09 NORM(A)= 0.12518629D+01 Wavefunction amplitudes converged. E(Corr)= -627.55954126 Largest amplitude= 2.48D-02 Z-amplitude iterations Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084028 E(Z)= -627.50769120 Delta= 5.19D-02 NORM(A)= 0.12519628D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084174 E(Z)= -627.50770580 Delta=-1.46D-05 NORM(A)= 0.12519669D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084131 E(Z)= -627.50770146 Delta= 4.35D-06 NORM(A)= 0.12489479D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5080665 E(Z)= -627.50735490 Delta= 3.47D-04 NORM(A)= 0.12521333D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084332 E(Z)= -627.50772156 Delta=-3.67D-04 NORM(A)= 0.12303123D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058566 E(Z)= -627.50514500 Delta= 2.58D-03 NORM(A)= 0.12302996D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058521 E(Z)= -627.50514051 Delta= 4.49D-06 NORM(A)= 0.12303014D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058518 E(Z)= -627.50514018 Delta= 3.29D-07 NORM(A)= 0.12302993D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058539 E(Z)= -627.50514231 Delta=-2.12D-06 NORM(A)= 0.12303007D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058527 E(Z)= -627.50514106 Delta= 1.25D-06 NORM(A)= 0.12303019D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058532 E(Z)= -627.50514164 Delta=-5.86D-07 NORM(A)= 0.12303022D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058533 E(Z)= -627.50514167 Delta=-2.25D-08 NORM(A)= 0.12303024D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058533 E(Z)= -627.50514165 Delta= 1.63D-08 NORM(A)= 0.12303024D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058533 E(Z)= -627.50514168 Delta=-3.37D-08 NORM(A)= 0.12303024D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058533 E(Z)= -627.50514167 Delta= 1.79D-08 NORM(A)= 0.12303024D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058533 E(Z)= -627.50514167 Delta=-8.40D-09 NORM(A)= 0.12303023D+01 Z-amplitudes converged. Discarding MO integrals. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=764199802. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.45D-03 Max=3.77D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.41D-04 Max=9.99D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.47D-04 Max=4.52D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.54D-05 Max=1.52D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.43D-05 Max=6.58D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.80D-06 Max=1.69D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.41D-06 Max=5.50D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.17D-06 Max=2.98D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.00D-07 Max=7.76D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.19D-07 Max=2.52D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.61D-08 Max=1.32D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.18D-08 Max=2.06D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.23D-09 Max=6.98D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.75D-09 Max=4.66D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.98D-10 Max=7.45D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.02D-10 Max=4.44D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.29D-11 Max=1.05D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=1.53D-11 Max=2.35D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=7. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000010082 0.000016345 -0.000013213 2 6 -0.000027690 -0.000049329 0.000013062 3 7 0.000039910 0.000002268 0.000014717 4 6 -0.000012513 0.000081005 -0.000035144 5 6 0.000032471 -0.000084278 0.000017684 6 6 -0.000000532 0.000005783 0.000015120 7 7 -0.000034448 0.000002400 0.000012394 8 6 -0.000008438 0.000010321 -0.000028291 9 7 0.000001537 -0.000001696 0.000011466 10 7 -0.000015242 -0.000008309 0.000013554 11 1 0.000014133 0.000014967 -0.000003860 12 1 -0.000004481 0.000018593 -0.000006924 13 1 0.000005147 0.000018986 0.000005405 14 1 0.000006458 -0.000013086 -0.000002579 15 11 0.000013771 -0.000013970 -0.000013390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084278 RMS 0.000024681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048115 RMS 0.000012516 Search for a local minimum. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -6.30D-08 DEPred=-4.59D-08 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.78D-03 DXMaxT set to 3.23D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00581 0.01206 0.01760 0.02095 0.02198 Eigenvalues --- 0.02226 0.02285 0.02331 0.02484 0.02512 Eigenvalues --- 0.03266 0.03730 0.06372 0.07456 0.15747 Eigenvalues --- 0.16006 0.16055 0.17239 0.21790 0.24962 Eigenvalues --- 0.25078 0.25593 0.27925 0.29509 0.35189 Eigenvalues --- 0.36349 0.39186 0.43512 0.45515 0.46136 Eigenvalues --- 0.47489 0.47767 0.49842 0.51915 0.52996 Eigenvalues --- 0.55654 0.55926 0.59098 0.72790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-6.30250423D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.89925 -0.89925 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035404 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55591 -0.00001 0.00005 -0.00004 0.00001 2.55592 R2 2.54066 0.00001 -0.00008 0.00004 -0.00004 2.54062 R3 2.51155 0.00003 -0.00010 0.00006 -0.00004 2.51151 R4 2.05751 0.00001 -0.00003 0.00002 -0.00001 2.05750 R5 2.57812 -0.00004 0.00001 -0.00005 -0.00005 2.57807 R6 4.63888 0.00000 0.00044 -0.00011 0.00033 4.63921 R7 2.66540 0.00005 -0.00001 0.00007 0.00006 2.66546 R8 2.57121 -0.00001 -0.00006 0.00002 -0.00004 2.57116 R9 2.65204 0.00001 0.00004 -0.00000 0.00003 2.65207 R10 2.61049 -0.00003 -0.00004 -0.00003 -0.00007 2.61042 R11 2.60986 -0.00001 -0.00003 0.00001 -0.00002 2.60984 R12 2.53667 0.00002 -0.00000 0.00002 0.00002 2.53669 R13 2.57366 0.00000 0.00001 -0.00001 0.00000 2.57366 R14 2.05326 0.00001 -0.00003 0.00002 -0.00001 2.05325 R15 1.91109 -0.00002 0.00001 -0.00002 -0.00001 1.91108 R16 1.91073 -0.00002 -0.00000 -0.00001 -0.00001 1.91072 A1 2.05292 -0.00001 0.00002 -0.00001 0.00002 2.05293 A2 2.24694 0.00001 -0.00005 0.00002 -0.00003 2.24690 A3 2.00617 0.00000 -0.00002 0.00004 0.00001 2.00618 A4 2.03008 -0.00001 0.00007 -0.00005 0.00002 2.03010 A5 1.97431 -0.00000 0.00008 -0.00003 0.00006 1.97437 A6 2.38078 0.00003 0.00056 -0.00001 0.00054 2.38132 A7 1.92807 -0.00003 -0.00064 0.00004 -0.00061 1.92747 A8 2.15514 0.00001 -0.00007 0.00004 -0.00002 2.15512 A9 2.21899 0.00000 0.00005 -0.00002 0.00003 2.21902 A10 1.90905 -0.00001 0.00002 -0.00003 -0.00001 1.90904 A11 2.04960 -0.00002 0.00002 -0.00005 -0.00003 2.04957 A12 1.90755 0.00001 -0.00002 0.00002 -0.00000 1.90754 A13 2.32547 0.00001 0.00002 0.00003 0.00004 2.32552 A14 2.08723 0.00001 -0.00001 0.00002 0.00002 2.08725 A15 2.06251 -0.00001 0.00005 -0.00004 0.00002 2.06252 A16 2.13162 -0.00000 -0.00004 0.00001 -0.00003 2.13160 A17 1.77030 -0.00001 0.00004 -0.00001 0.00002 1.77033 A18 2.06023 0.00001 -0.00005 0.00002 -0.00003 2.06020 A19 2.11508 -0.00001 0.00004 -0.00003 0.00001 2.11509 A20 2.10788 -0.00000 0.00001 0.00000 0.00001 2.10790 A21 1.77762 -0.00000 0.00002 0.00000 0.00002 1.77764 A22 1.99454 -0.00001 0.00010 -0.00008 0.00002 1.99457 A23 1.99943 -0.00001 0.00011 -0.00007 0.00004 1.99947 A24 1.98043 0.00001 0.00004 0.00000 0.00004 1.98048 D1 -0.00085 0.00000 -0.00000 0.00003 0.00003 -0.00082 D2 -3.13950 0.00000 0.00005 0.00005 0.00010 -3.13940 D3 -0.01083 -0.00000 0.00014 -0.00010 0.00004 -0.01078 D4 -3.08896 -0.00000 0.00002 -0.00005 -0.00003 -3.08899 D5 0.00008 0.00000 0.00004 0.00001 0.00005 0.00013 D6 3.13408 -0.00001 -0.00047 -0.00032 -0.00078 3.13330 D7 3.13870 -0.00000 -0.00002 -0.00001 -0.00002 3.13868 D8 -0.01049 -0.00001 -0.00052 -0.00034 -0.00086 -0.01134 D9 0.01277 -0.00000 -0.00022 0.00002 -0.00020 0.01258 D10 -3.12973 -0.00000 -0.00016 0.00002 -0.00014 -3.12987 D11 -3.12323 0.00001 0.00014 0.00027 0.00041 -3.12282 D12 0.01745 0.00001 0.00020 0.00026 0.00046 0.01792 D13 -0.02398 -0.00000 0.00036 -0.00009 0.00027 -0.02371 D14 -3.13419 0.00000 -0.00004 0.00001 -0.00002 -3.13422 D15 3.11838 -0.00000 0.00031 -0.00009 0.00022 3.11860 D16 0.00817 -0.00000 -0.00009 0.00002 -0.00007 0.00810 D17 3.13650 0.00000 0.00002 0.00002 0.00004 3.13654 D18 -0.00590 0.00000 0.00008 0.00001 0.00009 -0.00581 D19 0.02223 0.00000 -0.00031 0.00013 -0.00018 0.02205 D20 3.09776 0.00000 -0.00018 0.00008 -0.00010 3.09766 D21 3.12316 0.00000 0.00021 -0.00001 0.00020 3.12336 D22 -0.08450 -0.00000 0.00034 -0.00006 0.00028 -0.08422 D23 -0.00637 -0.00000 0.00006 -0.00005 0.00001 -0.00636 D24 -3.10973 -0.00000 -0.00043 0.00009 -0.00034 -3.11008 D25 -0.42786 -0.00000 0.00035 -0.00016 0.00019 -0.42767 D26 -2.75532 0.00000 0.00006 -0.00001 0.00006 -2.75526 D27 2.77890 -0.00000 0.00022 -0.00012 0.00011 2.77901 D28 0.45144 0.00000 -0.00006 0.00004 -0.00002 0.45142 D29 0.00285 0.00001 -0.00001 0.00006 0.00005 0.00290 D30 -3.13760 -0.00000 -0.00005 0.00001 -0.00003 -3.13763 D31 0.00194 -0.00001 -0.00005 -0.00005 -0.00009 0.00184 D32 -3.14080 0.00000 -0.00001 0.00000 -0.00001 -3.14080 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001582 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-3.151207D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3525 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3445 -DE/DX = 0.0 ! ! R3 R(2,3) 1.3291 -DE/DX = 0.0 ! ! R4 R(2,13) 1.0888 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3643 -DE/DX = 0.0 ! ! R6 R(3,15) 2.4548 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4105 -DE/DX = 0.0 ! ! R8 R(4,9) 1.3606 -DE/DX = 0.0 ! ! R9 R(5,6) 1.4034 -DE/DX = 0.0 ! ! R10 R(5,7) 1.3814 -DE/DX = 0.0 ! ! R11 R(6,10) 1.3811 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3423 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3619 -DE/DX = 0.0 ! ! R14 R(8,14) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0113 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0111 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.6234 -DE/DX = 0.0 ! ! A2 A(1,2,3) 128.7399 -DE/DX = 0.0 ! ! A3 A(1,2,13) 114.9451 -DE/DX = 0.0 ! ! A4 A(3,2,13) 116.3148 -DE/DX = 0.0 ! ! A5 A(2,3,4) 113.1198 -DE/DX = 0.0 ! ! A6 A(2,3,15) 136.4086 -DE/DX = 0.0 ! ! A7 A(4,3,15) 110.4705 -DE/DX = 0.0 ! ! A8 A(3,4,5) 123.4805 -DE/DX = 0.0 ! ! A9 A(3,4,9) 127.1387 -DE/DX = 0.0 ! ! A10 A(5,4,9) 109.3807 -DE/DX = 0.0 ! ! A11 A(4,5,6) 117.4332 -DE/DX = 0.0 ! ! A12 A(4,5,7) 109.2945 -DE/DX = 0.0 ! ! A13 A(6,5,7) 133.2399 -DE/DX = 0.0 ! ! A14 A(1,6,5) 119.5896 -DE/DX = 0.0 ! ! A15 A(1,6,10) 118.1728 -DE/DX = 0.0 ! ! A16 A(5,6,10) 122.1331 -DE/DX = 0.0 ! ! A17 A(5,7,8) 101.4308 -DE/DX = 0.0 ! ! A18 A(7,8,9) 118.0422 -DE/DX = 0.0 ! ! A19 A(7,8,14) 121.185 -DE/DX = 0.0 ! ! A20 A(9,8,14) 120.7728 -DE/DX = 0.0 ! ! A21 A(4,9,8) 101.8499 -DE/DX = 0.0 ! ! A22 A(6,10,11) 114.2788 -DE/DX = 0.0 ! ! A23 A(6,10,12) 114.5588 -DE/DX = 0.0 ! ! A24 A(11,10,12) 113.4705 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0486 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -179.8802 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) -0.6204 -DE/DX = 0.0 ! ! D4 D(2,1,6,10) -176.9845 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 0.0047 -DE/DX = 0.0 ! ! D6 D(1,2,3,15) 179.5695 -DE/DX = 0.0 ! ! D7 D(13,2,3,4) 179.8343 -DE/DX = 0.0 ! ! D8 D(13,2,3,15) -0.6008 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 0.7319 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) -179.3203 -DE/DX = 0.0 ! ! D11 D(15,3,4,5) -178.9479 -DE/DX = 0.0 ! ! D12 D(15,3,4,9) 0.9999 -DE/DX = 0.0 ! ! D13 D(3,4,5,6) -1.3741 -DE/DX = 0.0 ! ! D14 D(3,4,5,7) -179.5761 -DE/DX = 0.0 ! ! D15 D(9,4,5,6) 178.6701 -DE/DX = 0.0 ! ! D16 D(9,4,5,7) 0.468 -DE/DX = 0.0 ! ! D17 D(3,4,9,8) 179.7081 -DE/DX = 0.0 ! ! D18 D(5,4,9,8) -0.338 -DE/DX = 0.0 ! ! D19 D(4,5,6,1) 1.2735 -DE/DX = 0.0 ! ! D20 D(4,5,6,10) 177.4884 -DE/DX = 0.0 ! ! D21 D(7,5,6,1) 178.9439 -DE/DX = 0.0 ! ! D22 D(7,5,6,10) -4.8412 -DE/DX = 0.0 ! ! D23 D(4,5,7,8) -0.3652 -DE/DX = 0.0 ! ! D24 D(6,5,7,8) -178.1746 -DE/DX = 0.0 ! ! D25 D(1,6,10,11) -24.5144 -DE/DX = 0.0 ! ! D26 D(1,6,10,12) -157.8681 -DE/DX = 0.0 ! ! D27 D(5,6,10,11) 159.2194 -DE/DX = 0.0 ! ! D28 D(5,6,10,12) 25.8656 -DE/DX = 0.0 ! ! D29 D(5,7,8,9) 0.1632 -DE/DX = 0.0 ! ! D30 D(5,7,8,14) -179.7711 -DE/DX = 0.0 ! ! D31 D(7,8,9,4) 0.1109 -DE/DX = 0.0 ! ! D32 D(14,8,9,4) -179.9545 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.060810 0.251203 0.048685 2 6 0 -1.487314 1.371002 -0.447792 3 7 0 -0.206512 1.599069 -0.719668 4 6 0 0.597738 0.531882 -0.444790 5 6 0 0.117815 -0.694262 0.060852 6 6 0 -1.258743 -0.794434 0.314970 7 7 0 1.178619 -1.560948 0.239302 8 6 0 2.209932 -0.807854 -0.174394 9 7 0 1.947262 0.458288 -0.601854 10 7 0 -1.839911 -1.964714 0.762255 11 1 0 -2.735089 -1.837727 1.215318 12 1 0 -1.215210 -2.577091 1.269307 13 1 0 -2.176089 2.190737 -0.645480 14 1 0 3.225567 -1.193908 -0.170815 15 11 0 1.116619 3.463363 -1.613941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.352530 0.000000 3 N 2.417753 1.329054 0.000000 4 C 2.718489 2.247571 1.364282 0.000000 5 C 2.374966 2.664672 2.444129 1.410471 0.000000 6 C 1.344462 2.307199 2.811855 2.404761 1.403398 7 N 3.716736 4.021894 3.581050 2.277135 1.381410 8 C 4.405747 4.300209 3.453955 2.113570 2.108364 9 N 4.065799 3.557119 2.440083 1.360624 2.261509 10 N 2.338433 3.565886 4.191019 3.692165 2.436946 11 H 2.485822 3.823457 4.685023 4.413473 3.283195 12 H 3.194402 4.313920 4.734322 3.986304 2.604298 13 H 2.063237 1.088787 2.057865 3.238240 3.752882 14 H 5.484734 5.372777 4.458826 3.155772 3.156174 15 Na 4.814390 3.538127 2.454789 3.198395 4.592209 6 7 8 9 10 6 C 0.000000 7 N 2.556170 0.000000 8 C 3.503052 1.342350 0.000000 9 N 3.562071 2.318549 1.361923 0.000000 10 N 1.381077 3.089988 4.314727 4.698341 0.000000 11 H 2.019574 4.043058 5.238814 5.522518 1.011304 12 H 2.022502 2.797119 4.116561 4.766130 1.011117 13 H 3.267299 5.109995 5.333916 4.472729 4.400285 14 H 4.528201 2.119649 1.086537 2.132982 5.208054 15 Na 5.243270 5.355563 4.637987 3.277921 6.622038 11 12 13 14 15 11 H 0.000000 12 H 1.691036 0.000000 13 H 4.472536 5.227034 0.000000 14 H 6.153477 4.869050 6.392106 0.000000 15 Na 7.137360 7.087850 3.660522 5.312292 0.000000 Symmetry turned off by external request. Stoichiometry C5H4N5Na Framework group C1[X(C5H4N5Na)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6865197 0.8923790 0.5838893 ********************************************************************** Population analysis using the CC Density. ********************************************************************** Alpha occ. eigenvalues -- -40.43529 -15.57395 -15.55692 -15.55135 -15.53463 Alpha occ. eigenvalues -- -15.52934 -11.32832 -11.30872 -11.28174 -11.27772 Alpha occ. eigenvalues -- -11.23351 -2.73851 -1.46719 -1.46700 -1.46691 Alpha occ. eigenvalues -- -1.32292 -1.27526 -1.23167 -1.15250 -1.11156 Alpha occ. eigenvalues -- -1.00602 -0.86775 -0.84966 -0.77613 -0.73603 Alpha occ. eigenvalues -- -0.68893 -0.65245 -0.63300 -0.60493 -0.60063 Alpha occ. eigenvalues -- -0.55734 -0.52535 -0.50485 -0.49055 -0.44480 Alpha occ. eigenvalues -- -0.42086 -0.40714 -0.39512 -0.33571 -0.29077 Alpha virt. eigenvalues -- 0.01224 0.01707 0.01735 0.02053 0.05166 Alpha virt. eigenvalues -- 0.05741 0.05898 0.06060 0.06227 0.07367 Alpha virt. eigenvalues -- 0.07610 0.09026 0.10273 0.10598 0.11081 Alpha virt. eigenvalues -- 0.13032 0.13676 0.13965 0.14445 0.14748 Alpha virt. eigenvalues -- 0.15795 0.16320 0.16602 0.16896 0.17500 Alpha virt. eigenvalues -- 0.18406 0.18698 0.19234 0.19449 0.20295 Alpha virt. eigenvalues -- 0.20821 0.20940 0.21978 0.23437 0.23956 Alpha virt. eigenvalues -- 0.24974 0.25938 0.27321 0.28022 0.29046 Alpha virt. eigenvalues -- 0.30006 0.30654 0.31044 0.32033 0.32417 Alpha virt. eigenvalues -- 0.32856 0.33636 0.34024 0.34536 0.34851 Alpha virt. eigenvalues -- 0.35029 0.35846 0.36511 0.37497 0.38612 Alpha virt. eigenvalues -- 0.39177 0.40710 0.41028 0.41749 0.42052 Alpha virt. eigenvalues -- 0.43627 0.44259 0.45631 0.48024 0.48724 Alpha virt. eigenvalues -- 0.51369 0.52251 0.53573 0.56186 0.58517 Alpha virt. eigenvalues -- 0.59757 0.62009 0.63204 0.63281 0.64228 Alpha virt. eigenvalues -- 0.64680 0.65909 0.69421 0.70064 0.72843 Alpha virt. eigenvalues -- 0.75508 0.75760 0.76978 0.78369 0.78849 Alpha virt. eigenvalues -- 0.80037 0.81501 0.81916 0.83635 0.84774 Alpha virt. eigenvalues -- 0.86179 0.88881 0.90135 0.94781 0.95530 Alpha virt. eigenvalues -- 1.00371 1.00531 1.01626 1.03281 1.05037 Alpha virt. eigenvalues -- 1.06486 1.08320 1.10886 1.11334 1.12302 Alpha virt. eigenvalues -- 1.12543 1.13670 1.14229 1.14635 1.15915 Alpha virt. eigenvalues -- 1.17327 1.17917 1.18422 1.18960 1.20972 Alpha virt. eigenvalues -- 1.23740 1.24727 1.27248 1.30243 1.33076 Alpha virt. eigenvalues -- 1.34114 1.38634 1.41149 1.42812 1.44306 Alpha virt. eigenvalues -- 1.48472 1.49467 1.54413 1.55215 1.57146 Alpha virt. eigenvalues -- 1.64194 1.64879 1.66249 1.68275 1.74049 Alpha virt. eigenvalues -- 1.78074 1.80710 1.84044 1.86888 1.88538 Alpha virt. eigenvalues -- 1.93433 1.98338 2.00618 2.01194 2.01741 Alpha virt. eigenvalues -- 2.05372 2.07011 2.10131 2.11619 2.13532 Alpha virt. eigenvalues -- 2.15632 2.20514 2.21148 2.24874 2.26325 Alpha virt. eigenvalues -- 2.35232 2.38081 2.41404 2.48072 2.50300 Alpha virt. eigenvalues -- 2.52663 2.55891 2.61789 2.62639 2.63158 Alpha virt. eigenvalues -- 2.66598 2.68274 2.77017 2.81098 2.84452 Alpha virt. eigenvalues -- 2.86656 2.91153 2.92427 2.93097 2.96140 Alpha virt. eigenvalues -- 2.99975 3.01561 3.03258 3.04678 3.07686 Alpha virt. eigenvalues -- 3.08685 3.13780 3.17846 3.19642 3.22993 Alpha virt. eigenvalues -- 3.23802 3.24923 3.27340 3.28324 3.28735 Alpha virt. eigenvalues -- 3.31495 3.33743 3.35333 3.40139 3.41208 Alpha virt. eigenvalues -- 3.47351 3.52783 3.68800 3.73940 3.80846 Alpha virt. eigenvalues -- 3.88446 3.95722 4.01427 4.07926 4.10959 Alpha virt. eigenvalues -- 4.13202 4.18976 4.26690 4.41775 4.42056 Alpha virt. eigenvalues -- 4.43740 4.45069 4.47874 4.57483 4.85840 Alpha virt. eigenvalues -- 4.95648 5.03480 5.08050 5.09852 5.15558 Alpha virt. eigenvalues -- 5.20119 5.27640 5.40399 5.49538 5.57775 Alpha virt. eigenvalues -- 5.74507 5.84662 24.90894 25.08044 25.09867 Alpha virt. eigenvalues -- 25.11341 25.23460 37.00764 37.03710 37.08167 Alpha virt. eigenvalues -- 37.15257 37.19193 98.90402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.670566 0.091585 -0.087510 -0.086288 1.394192 -1.296329 2 C 0.091585 6.199727 0.130383 -0.655929 -0.395033 0.417580 3 N -0.087510 0.130383 7.858363 -0.350593 -0.291773 0.521382 4 C -0.086288 -0.655929 -0.350593 19.942550 -13.416299 0.809761 5 C 1.394192 -0.395033 -0.291773 -13.416299 33.361973 -15.797261 6 C -1.296329 0.417580 0.521382 0.809761 -15.797261 24.528054 7 N -0.024423 -0.039415 -0.008337 1.605419 -1.470616 -0.451276 8 C 0.109198 -0.192653 -0.069490 -0.797221 1.433879 -2.083576 9 N 0.007599 -0.027869 -0.232413 -0.420673 0.623444 -0.099625 10 N -0.316336 0.043339 -0.034112 -0.103150 -0.011355 -0.110270 11 H -0.024195 0.012633 0.002071 -0.005313 -0.128944 0.120516 12 H 0.004959 -0.005071 -0.000166 -0.010854 -0.021369 -0.006620 13 H -0.118110 0.432612 -0.132696 -0.067482 -0.014156 0.097803 14 H 0.000620 -0.005104 -0.002648 0.026945 -0.006314 -0.070002 15 Na -0.002491 0.013257 0.058818 0.073807 -0.162747 0.005522 7 8 9 10 11 12 1 N -0.024423 0.109198 0.007599 -0.316336 -0.024195 0.004959 2 C -0.039415 -0.192653 -0.027869 0.043339 0.012633 -0.005071 3 N -0.008337 -0.069490 -0.232413 -0.034112 0.002071 -0.000166 4 C 1.605419 -0.797221 -0.420673 -0.103150 -0.005313 -0.010854 5 C -1.470616 1.433879 0.623444 -0.011355 -0.128944 -0.021369 6 C -0.451276 -2.083576 -0.099625 -0.110270 0.120516 -0.006620 7 N 7.815877 0.183514 -0.113827 -0.024429 -0.004866 0.010219 8 C 0.183514 6.855113 0.053751 -0.037749 -0.011888 -0.004052 9 N -0.113827 0.053751 7.659026 0.008708 -0.000260 0.001896 10 N -0.024429 -0.037749 0.008708 7.264820 0.353583 0.346189 11 H -0.004866 -0.011888 -0.000260 0.353583 0.428549 -0.032348 12 H 0.010219 -0.004052 0.001896 0.346189 -0.032348 0.431896 13 H -0.004142 -0.014619 0.004786 0.010698 0.001795 0.000338 14 H -0.061521 0.437323 -0.079735 -0.000740 -0.000068 -0.000485 15 Na 0.006599 -0.016154 0.000835 -0.001103 -0.000230 -0.000037 13 14 15 1 N -0.118110 0.000620 -0.002491 2 C 0.432612 -0.005104 0.013257 3 N -0.132696 -0.002648 0.058818 4 C -0.067482 0.026945 0.073807 5 C -0.014156 -0.006314 -0.162747 6 C 0.097803 -0.070002 0.005522 7 N -0.004142 -0.061521 0.006599 8 C -0.014619 0.437323 -0.016154 9 N 0.004786 -0.079735 0.000835 10 N 0.010698 -0.000740 -0.001103 11 H 0.001795 -0.000068 -0.000230 12 H 0.000338 -0.000485 -0.000037 13 H 0.580899 -0.000172 -0.008275 14 H -0.000172 0.557690 -0.000914 15 Na -0.008275 -0.000914 10.073222 Mulliken charges: 1 1 N -0.323036 2 C -0.020044 3 N -0.361278 4 C -0.544680 5 C 0.902382 6 C -0.585659 7 N -0.418776 8 C 0.154623 9 N -0.385644 10 N -0.388093 11 H 0.288964 12 H 0.285504 13 H 0.230722 14 H 0.205125 15 Na 0.959891 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.323036 2 C 0.210678 3 N -0.361278 4 C -0.544680 5 C 0.902382 6 C -0.585659 7 N -0.418776 8 C 0.359748 9 N -0.385644 10 N 0.186375 15 Na 0.959891 Electronic spatial extent (au): = 1761.1255 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4214 Y= 14.0080 Z= -4.0869 Tot= 14.6611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.9241 YY= -18.5533 ZZ= -52.6695 XY= 17.3230 XZ= -8.9267 YZ= -25.8014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8752 YY= 28.4957 ZZ= -5.6205 XY= 17.3230 XZ= -8.9267 YZ= -25.8014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.8391 YYY= 198.7248 ZZZ= 15.9597 XYY= 44.6189 XXY= 8.0930 XXZ= 13.4721 XZZ= 4.9379 YZZ= 34.1432 YYZ= -67.1893 XYZ= -13.2045 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -985.1193 YYYY= -178.0282 ZZZZ= -173.7875 XXXY= -21.6866 XXXZ= 51.5371 YYYX= 207.1295 YYYZ= -193.8607 ZZZX= 44.5245 ZZZY= 67.3407 XXYY= -219.4992 XXZZ= -178.2748 YYZZ= -14.9963 XXYZ= -2.5530 YYXZ= -96.8065 ZZXY= 53.2986 N-N= 5.855476002146D+02 E-N=-2.650707437206D+03 KE= 6.269964216233D+02 Test job not archived. 1\1\GINC-CNODE0609\FOpt\RCCSD-FC\6-311++G(d,p)\C5H4N5Na1\DVANNIEKERK\2 0-Aug-2020\0\\# opt rccsd/6-311++g(d,p) scrf=(solvent=dmso) nosymm den sity=current geom=connectivity formcheck test\\Ad_Na-N3_CCSD_opt\\0,1\ N,-2.0608103708,0.2512029169,0.0486846819\C,-1.4873143726,1.3710023372 ,-0.4477923078\N,-0.2065120755,1.5990692106,-0.7196678051\C,0.59773846 95,0.5318821021,-0.444789884\C,0.1178153017,-0.694261693,0.0608515088\ C,-1.2587434973,-0.7944344946,0.3149704944\N,1.178618793,-1.5609482042 ,0.2393019823\C,2.2099324334,-0.8078543625,-0.1743944634\N,1.947261500 4,0.4582877117,-0.6018541494\N,-1.8399105617,-1.9647138514,0.762255490 3\H,-2.7350886715,-1.8377271182,1.2153178311\H,-1.2152102488,-2.577090 5615,1.2693068524\H,-2.1760893278,2.1907374323,-0.6454799435\H,3.22556 67505,-1.1939081662,-0.1708148538\Na,1.1166186675,3.4633626207,-1.6139 414843\\Version=ES64L-G16RevB.01\HF=-625.9992884\MP2=-627.551682\MP3=- 627.5440307\MP4D=-627.5835918\MP4DQ=-627.5404316\MP4SDQ=-627.5614979\C CSD=-627.5595413\RMSD=6.391e-09\RMSF=2.468e-05\Dipole=0.5592212,5.5111 654,-1.6079064\Quadrupole=-17.0071345,21.1858405,-4.1787061,12.8791969 ,-6.6367962,-19.1827329\PG=C01 [X(C5H4N5Na1)]\\@ Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 38 days 3 hours 14 minutes 5.8 seconds. Elapsed time: 1 days 14 hours 33 minutes 52.8 seconds. File lengths (MBytes): RWF= 77957 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 20 10:43:25 2020.