Entering Gaussian System, Link 0=g16 Initial command: /apps/chpc/chem/gaussian16/B01/g16/l1.exe "/mnt/lustre/users/icukrowski/Jolene_Branica/Ad-Na/Ad-N9/2987848.sched01/Gau-147409.inp" -scrdir="/mnt/lustre/users/icukrowski/Jolene_Branica/Ad-Na/Ad-N9/2987848.sched01/" Entering Link 1 = /apps/chpc/chem/gaussian16/B01/g16/l1.exe PID= 147411. 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 16-Aug-2020 ****************************************** %rwf=Ad_Na-N9_CCSD-opt.rwf %lindaworkers=cnode1358.cm.cluster %nprocshared=24 Will use up to 24 processors via shared memory. %mem=48GB %chk=Ad_Na-N9_CCSD-opt.chk SetLPE: new flags="-opt 'Tsnet.Node.lindarsharg: ssh' -nodelist 'cnode1358.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 geom=connectivity density=current 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-N9_CCSD-opt ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.93404 0.50792 0.05715 C -1.28341 1.68962 0.04538 N 0.02606 1.91436 0.04114 C 0.75914 0.77375 0.054 C 0.19896 -0.52249 0.06733 C -1.20101 -0.62049 0.06397 N 1.20974 -1.45823 0.08191 C 2.30594 -0.6882 0.07544 N 2.11847 0.65891 0.05821 N -1.85295 -1.82537 0.0215 H -2.82813 -1.82394 0.28281 H -1.32697 -2.64249 0.29322 H -1.92471 2.56748 0.04028 H 3.30247 -1.1136 0.08314 Na 3.39506 2.6259 -0.20359 Add virtual bond connecting atoms Na15 and N9 Dist= 4.46D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.349 estimate D2E/DX2 ! ! R2 R(1,6) 1.3456 estimate D2E/DX2 ! ! R3 R(2,3) 1.3286 estimate D2E/DX2 ! ! R4 R(2,13) 1.0872 estimate D2E/DX2 ! ! R5 R(3,4) 1.3559 estimate D2E/DX2 ! ! R6 R(4,5) 1.4122 estimate D2E/DX2 ! ! R7 R(4,9) 1.3642 estimate D2E/DX2 ! ! R8 R(5,6) 1.4034 estimate D2E/DX2 ! ! R9 R(5,7) 1.3775 estimate D2E/DX2 ! ! R10 R(6,10) 1.3706 estimate D2E/DX2 ! ! R11 R(7,8) 1.3396 estimate D2E/DX2 ! ! R12 R(8,9) 1.3602 estimate D2E/DX2 ! ! R13 R(8,14) 1.0836 estimate D2E/DX2 ! ! R14 R(9,15) 2.3595 estimate D2E/DX2 ! ! R15 R(10,11) 1.0096 estimate D2E/DX2 ! ! R16 R(10,12) 1.0091 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.1563 estimate D2E/DX2 ! ! A2 A(1,2,3) 128.5751 estimate D2E/DX2 ! ! A3 A(1,2,13) 115.0154 estimate D2E/DX2 ! ! A4 A(3,2,13) 116.4094 estimate D2E/DX2 ! ! A5 A(2,3,4) 112.9875 estimate D2E/DX2 ! ! A6 A(3,4,5) 123.9019 estimate D2E/DX2 ! ! A7 A(3,4,9) 127.5576 estimate D2E/DX2 ! ! A8 A(5,4,9) 108.5404 estimate D2E/DX2 ! ! A9 A(4,5,6) 117.373 estimate D2E/DX2 ! ! A10 A(4,5,7) 109.4244 estimate D2E/DX2 ! ! A11 A(6,5,7) 133.2026 estimate D2E/DX2 ! ! A12 A(1,6,5) 119.0046 estimate D2E/DX2 ! ! A13 A(1,6,10) 118.5489 estimate D2E/DX2 ! ! A14 A(5,6,10) 122.4086 estimate D2E/DX2 ! ! A15 A(5,7,8) 102.1175 estimate D2E/DX2 ! ! A16 A(7,8,9) 117.1647 estimate D2E/DX2 ! ! A17 A(7,8,14) 121.793 estimate D2E/DX2 ! ! A18 A(9,8,14) 121.0423 estimate D2E/DX2 ! ! A19 A(4,9,8) 102.7529 estimate D2E/DX2 ! ! A20 A(4,9,15) 117.9437 estimate D2E/DX2 ! ! A21 A(8,9,15) 138.8033 estimate D2E/DX2 ! ! A22 A(6,10,11) 116.7553 estimate D2E/DX2 ! ! A23 A(6,10,12) 117.1026 estimate D2E/DX2 ! ! A24 A(11,10,12) 115.7821 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.1028 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 179.9983 estimate D2E/DX2 ! ! D3 D(2,1,6,5) 0.4076 estimate D2E/DX2 ! ! D4 D(2,1,6,10) -177.4086 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -0.1747 estimate D2E/DX2 ! ! D6 D(13,2,3,4) 179.723 estimate D2E/DX2 ! ! D7 D(2,3,4,5) 0.1429 estimate D2E/DX2 ! ! D8 D(2,3,4,9) -179.7655 estimate D2E/DX2 ! ! D9 D(3,4,5,6) 0.1434 estimate D2E/DX2 ! ! D10 D(3,4,5,7) -179.8393 estimate D2E/DX2 ! ! D11 D(9,4,5,6) -179.9331 estimate D2E/DX2 ! ! D12 D(9,4,5,7) 0.0841 estimate D2E/DX2 ! ! D13 D(3,4,9,8) 179.8455 estimate D2E/DX2 ! ! D14 D(3,4,9,15) -6.7601 estimate D2E/DX2 ! ! D15 D(5,4,9,8) -0.0743 estimate D2E/DX2 ! ! D16 D(5,4,9,15) 173.3201 estimate D2E/DX2 ! ! D17 D(4,5,6,1) -0.4245 estimate D2E/DX2 ! ! D18 D(4,5,6,10) 177.3034 estimate D2E/DX2 ! ! D19 D(7,5,6,1) 179.5532 estimate D2E/DX2 ! ! D20 D(7,5,6,10) -2.719 estimate D2E/DX2 ! ! D21 D(4,5,7,8) -0.0532 estimate D2E/DX2 ! ! D22 D(6,5,7,8) 179.9679 estimate D2E/DX2 ! ! D23 D(1,6,10,11) -19.0937 estimate D2E/DX2 ! ! D24 D(1,6,10,12) -162.7237 estimate D2E/DX2 ! ! D25 D(5,6,10,11) 163.1686 estimate D2E/DX2 ! ! D26 D(5,6,10,12) 19.5386 estimate D2E/DX2 ! ! D27 D(5,7,8,9) 0.0055 estimate D2E/DX2 ! ! D28 D(5,7,8,14) -179.9715 estimate D2E/DX2 ! ! D29 D(7,8,9,4) 0.0446 estimate D2E/DX2 ! ! D30 D(7,8,9,15) -171.0798 estimate D2E/DX2 ! ! D31 D(14,8,9,4) -179.9782 estimate D2E/DX2 ! ! D32 D(14,8,9,15) 8.8974 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 -1.934040 0.507924 0.057151 2 6 0 -1.283409 1.689622 0.045382 3 7 0 0.026063 1.914356 0.041137 4 6 0 0.759137 0.773745 0.053999 5 6 0 0.198962 -0.522491 0.067332 6 6 0 -1.201010 -0.620485 0.063969 7 7 0 1.209744 -1.458231 0.081905 8 6 0 2.305944 -0.688196 0.075438 9 7 0 2.118467 0.658912 0.058207 10 7 0 -1.852954 -1.825368 0.021495 11 1 0 -2.828129 -1.823935 0.282807 12 1 0 -1.326970 -2.642490 0.293223 13 1 0 -1.924709 2.567482 0.040281 14 1 0 3.302474 -1.113601 0.083144 15 11 0 3.395061 2.625900 -0.203588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.349025 0.000000 3 N 2.412532 1.328624 0.000000 4 C 2.706266 2.238504 1.355934 0.000000 5 C 2.368873 2.662959 2.443114 1.412162 0.000000 6 C 1.345618 2.311651 2.816318 2.405443 1.403402 7 N 3.708067 4.015735 3.574508 2.277179 1.377499 8 C 4.405508 4.305622 3.460103 2.128460 2.113504 9 N 4.055319 3.554615 2.440202 1.364178 2.253951 10 N 2.334973 3.560914 4.185287 3.685033 2.431039 11 H 2.507565 3.845467 4.709526 4.434949 3.302040 12 H 3.217044 4.339415 4.760157 4.009954 2.621811 13 H 2.059648 1.087166 2.057204 3.228113 3.749486 14 H 5.481889 5.374924 4.461520 3.167253 3.159343 15 Na 5.740482 4.777728 3.452004 3.231861 4.494532 6 7 8 9 10 6 C 0.000000 7 N 2.552230 0.000000 8 C 3.507627 1.339646 0.000000 9 N 3.557502 2.304047 1.360200 0.000000 10 N 1.370612 3.085216 4.311903 4.684569 0.000000 11 H 2.035608 4.059375 5.262282 5.539295 1.009580 12 H 2.038855 2.807498 4.130952 4.777607 1.009051 13 H 3.269165 5.102244 5.338455 4.471044 4.393477 14 H 4.530442 2.120917 1.083559 2.131736 5.204695 15 Na 5.633336 4.640824 3.499609 2.359507 6.885210 11 12 13 14 15 11 H 0.000000 12 H 1.709860 0.000000 13 H 4.489937 5.250246 0.000000 14 H 6.174847 4.879897 6.393407 0.000000 15 Na 7.665880 7.092273 5.325678 3.751621 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): 2.0605409 0.7847804 0.5691809 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 585.0341880259 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 -1.934040 0.507924 0.057151 2 C 2 1.9255 1.100 -1.283409 1.689622 0.045382 3 N 3 1.8300 1.100 0.026063 1.914356 0.041137 4 C 4 1.9255 1.100 0.759137 0.773745 0.053999 5 C 5 1.9255 1.100 0.198962 -0.522491 0.067332 6 C 6 1.9255 1.100 -1.201010 -0.620485 0.063969 7 N 7 1.8300 1.100 1.209744 -1.458231 0.081905 8 C 8 1.9255 1.100 2.305944 -0.688196 0.075438 9 N 9 1.8300 1.100 2.118467 0.658912 0.058207 10 N 10 1.8300 1.100 -1.852954 -1.825368 0.021495 11 H 11 1.4430 1.100 -2.828129 -1.823935 0.282807 12 H 12 1.4430 1.100 -1.326970 -2.642490 0.293223 13 H 13 1.4430 1.100 -1.924709 2.567482 0.040281 14 H 14 1.4430 1.100 3.302474 -1.113601 0.083144 15 Na 15 1.4915 1.100 3.395061 2.625900 -0.203588 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 278 RedAO= T EigKep= 2.45D-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= 6177675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1435. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1184 248. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1435. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1429 1397. Error on total polarization charges = 0.01538 SCF Done: E(RHF) = -626.001802276 A.U. after 15 cycles NFock= 15 Conv=0.85D-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 0.16826751D+03 Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 6440688337 LASXX= 213501400 LTotXX= 213501400 LenRXX= 429410550 LTotAB= 215909150 MaxLAS= 262118950 LenRXY= 0 NonZer= 642911950 LenScr= 968150016 LnRSAI= 262118950 LnScr1= 394721280 LExtra= 0 Total= 2054400796 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 = 0.7651560260D-01 E2= -0.2171165271D+00 alpha-beta T2 = 0.3730018388D+00 E2= -0.1116439472D+01 beta-beta T2 = 0.7651560260D-01 E2= -0.2171165271D+00 ANorm= 0.1235327100D+01 E2 = -0.1550672526D+01 EUMP2 = -0.62755247480198D+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)= 0.42962474D-01 E3= 0.72733647D-02 EUMP3= -0.62754520144D+03 E4(DQ)= 0.36288014D-02 UMP4(DQ)= -0.62754157264D+03 E4(SDQ)= -0.17220992D-01 UMP4(SDQ)= -0.62756242243D+03 DE(Corr)= -1.5000244 E(Corr)= -627.50182670 NORM(A)= 0.12227707D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5548224 E(CORR)= -627.55662470 Delta=-5.48D-02 NORM(A)= 0.12433052D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5535278 E(CORR)= -627.55533009 Delta= 1.29D-03 NORM(A)= 0.12481664D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5580480 E(CORR)= -627.55985026 Delta=-4.52D-03 NORM(A)= 0.12499014D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5586124 E(CORR)= -627.56041466 Delta=-5.64D-04 NORM(A)= 0.12506792D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5586847 E(CORR)= -627.56048694 Delta=-7.23D-05 NORM(A)= 0.12508679D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5586964 E(CORR)= -627.56049871 Delta=-1.18D-05 NORM(A)= 0.12508851D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5586978 E(CORR)= -627.56050012 Delta=-1.42D-06 NORM(A)= 0.12509147D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5586904 E(CORR)= -627.56049266 Delta= 7.46D-06 NORM(A)= 0.12509139D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5586958 E(CORR)= -627.56049807 Delta=-5.41D-06 NORM(A)= 0.12509170D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5586959 E(CORR)= -627.56049817 Delta=-1.01D-07 NORM(A)= 0.12509189D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5586977 E(CORR)= -627.56050002 Delta=-1.84D-06 NORM(A)= 0.12509204D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5586980 E(CORR)= -627.56050033 Delta=-3.10D-07 NORM(A)= 0.12509214D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5586983 E(CORR)= -627.56050060 Delta=-2.78D-07 NORM(A)= 0.12509219D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5586984 E(CORR)= -627.56050070 Delta=-9.18D-08 NORM(A)= 0.12509221D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5586984 E(CORR)= -627.56050072 Delta=-2.33D-08 NORM(A)= 0.12509222D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5586984 E(CORR)= -627.56050073 Delta=-6.78D-09 NORM(A)= 0.12509222D+01 Wavefunction amplitudes converged. E(Corr)= -627.56050073 Largest amplitude= 2.52D-02 Z-amplitude iterations Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5071290 E(Z)= -627.50893127 Delta= 5.16D-02 NORM(A)= 0.12510553D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5071484 E(Z)= -627.50895070 Delta=-1.94D-05 NORM(A)= 0.12510904D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5071457 E(Z)= -627.50894795 Delta= 2.76D-06 NORM(A)= 0.12498467D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5070051 E(Z)= -627.50880738 Delta= 1.41D-04 NORM(A)= 0.12513271D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5071746 E(Z)= -627.50897683 Delta=-1.69D-04 NORM(A)= 0.12295794D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5046012 E(Z)= -627.50640348 Delta= 2.57D-03 NORM(A)= 0.12295674D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5045974 E(Z)= -627.50639969 Delta= 3.79D-06 NORM(A)= 0.12295676D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5045966 E(Z)= -627.50639891 Delta= 7.76D-07 NORM(A)= 0.12295658D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5045990 E(Z)= -627.50640124 Delta=-2.33D-06 NORM(A)= 0.12295669D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5045977 E(Z)= -627.50639997 Delta= 1.27D-06 NORM(A)= 0.12295680D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5045983 E(Z)= -627.50640054 Delta=-5.70D-07 NORM(A)= 0.12295682D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5045983 E(Z)= -627.50640055 Delta=-9.39D-09 NORM(A)= 0.12295683D+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=2.44D-03 Max=3.75D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.36D-04 Max=1.29D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.43D-04 Max=4.44D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.39D-05 Max=1.97D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.34D-05 Max=5.45D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.67D-06 Max=1.71D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.31D-06 Max=3.82D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.09D-06 Max=2.23D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.84D-07 Max=5.15D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-07 Max=2.62D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.56D-08 Max=9.17D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.19D-08 Max=1.80D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.11D-09 Max=6.81D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.59D-09 Max=3.17D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.09D-10 Max=1.43D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.29D-10 Max=4.18D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.04D-11 Max=2.08D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.34D-11 Max=4.17D-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 -- -40.42841 -15.57349 -15.54949 -15.54777 -15.53511 Alpha occ. eigenvalues -- -15.53137 -11.32739 -11.30285 -11.28071 -11.27978 Alpha occ. eigenvalues -- -11.23240 -2.73242 -1.46107 -1.46091 -1.46082 Alpha occ. eigenvalues -- -1.32283 -1.27565 -1.23057 -1.15096 -1.11226 Alpha occ. eigenvalues -- -1.00571 -0.86818 -0.84934 -0.77778 -0.73663 Alpha occ. eigenvalues -- -0.69224 -0.65658 -0.63587 -0.60435 -0.59993 Alpha occ. eigenvalues -- -0.56080 -0.52667 -0.50083 -0.48691 -0.44458 Alpha occ. eigenvalues -- -0.42862 -0.39818 -0.39206 -0.33756 -0.28796 Alpha virt. eigenvalues -- 0.01231 0.01708 0.01721 0.02051 0.05193 Alpha virt. eigenvalues -- 0.05768 0.05900 0.05977 0.06279 0.07349 Alpha virt. eigenvalues -- 0.07461 0.08963 0.10130 0.10793 0.11048 Alpha virt. eigenvalues -- 0.13094 0.13754 0.14040 0.14555 0.15045 Alpha virt. eigenvalues -- 0.15797 0.16303 0.16393 0.17011 0.17211 Alpha virt. eigenvalues -- 0.17848 0.18615 0.19167 0.20022 0.20249 Alpha virt. eigenvalues -- 0.20684 0.21111 0.22071 0.22938 0.23750 Alpha virt. eigenvalues -- 0.24712 0.25610 0.26971 0.28076 0.29534 Alpha virt. eigenvalues -- 0.29986 0.30988 0.31120 0.31999 0.32737 Alpha virt. eigenvalues -- 0.33148 0.33473 0.34026 0.34420 0.35092 Alpha virt. eigenvalues -- 0.35742 0.36081 0.37241 0.37823 0.38790 Alpha virt. eigenvalues -- 0.39297 0.40230 0.40453 0.41868 0.42568 Alpha virt. eigenvalues -- 0.43117 0.44096 0.46169 0.48328 0.48860 Alpha virt. eigenvalues -- 0.51663 0.52797 0.54110 0.56241 0.58132 Alpha virt. eigenvalues -- 0.60780 0.62653 0.63296 0.63413 0.63984 Alpha virt. eigenvalues -- 0.64595 0.66188 0.68640 0.69596 0.73168 Alpha virt. eigenvalues -- 0.75235 0.76242 0.77897 0.78742 0.79047 Alpha virt. eigenvalues -- 0.79610 0.81967 0.82799 0.84605 0.86397 Alpha virt. eigenvalues -- 0.87722 0.89808 0.90760 0.93958 0.95423 Alpha virt. eigenvalues -- 0.99603 1.01941 1.03045 1.03770 1.05978 Alpha virt. eigenvalues -- 1.06899 1.08780 1.10859 1.11614 1.12332 Alpha virt. eigenvalues -- 1.13012 1.13613 1.14114 1.15854 1.16397 Alpha virt. eigenvalues -- 1.17542 1.17950 1.18490 1.20457 1.21334 Alpha virt. eigenvalues -- 1.22684 1.24796 1.27698 1.31485 1.34408 Alpha virt. eigenvalues -- 1.36059 1.37959 1.39815 1.41985 1.44097 Alpha virt. eigenvalues -- 1.49196 1.50082 1.52657 1.55735 1.57851 Alpha virt. eigenvalues -- 1.62529 1.65432 1.66978 1.68225 1.73601 Alpha virt. eigenvalues -- 1.77246 1.80776 1.82993 1.87131 1.88717 Alpha virt. eigenvalues -- 1.93267 1.98527 2.00860 2.01478 2.02194 Alpha virt. eigenvalues -- 2.05215 2.07048 2.10169 2.12598 2.15126 Alpha virt. eigenvalues -- 2.17189 2.20582 2.21771 2.24629 2.26489 Alpha virt. eigenvalues -- 2.34675 2.39392 2.42340 2.47284 2.51296 Alpha virt. eigenvalues -- 2.52272 2.56957 2.60811 2.62605 2.64145 Alpha virt. eigenvalues -- 2.66504 2.67544 2.76590 2.81362 2.84904 Alpha virt. eigenvalues -- 2.86582 2.90575 2.92535 2.93668 2.98626 Alpha virt. eigenvalues -- 3.00824 3.01132 3.03563 3.04896 3.08310 Alpha virt. eigenvalues -- 3.09635 3.14460 3.17567 3.20505 3.22613 Alpha virt. eigenvalues -- 3.22814 3.24187 3.27744 3.29055 3.30197 Alpha virt. eigenvalues -- 3.31501 3.34321 3.36520 3.40783 3.42623 Alpha virt. eigenvalues -- 3.47362 3.54237 3.70783 3.75983 3.81067 Alpha virt. eigenvalues -- 3.89301 3.96698 4.02004 4.08081 4.11833 Alpha virt. eigenvalues -- 4.15415 4.19515 4.27589 4.40226 4.42256 Alpha virt. eigenvalues -- 4.43676 4.44860 4.45998 4.57123 4.85409 Alpha virt. eigenvalues -- 4.98221 5.01846 5.08821 5.10642 5.15384 Alpha virt. eigenvalues -- 5.20918 5.27883 5.40854 5.50875 5.58790 Alpha virt. eigenvalues -- 5.76719 5.86077 24.91493 25.08761 25.10631 Alpha virt. eigenvalues -- 25.12416 25.23791 37.01324 37.03700 37.09626 Alpha virt. eigenvalues -- 37.16374 37.19664 98.88959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.733920 -0.016460 0.004012 -0.270047 1.652210 -1.341823 2 C -0.016460 6.227280 0.064228 -0.217155 -1.058874 0.754428 3 N 0.004012 0.064228 7.676106 -0.862319 0.892202 0.009218 4 C -0.270047 -0.217155 -0.862319 19.976406 -14.214203 1.433309 5 C 1.652210 -1.058874 0.892202 -14.214203 34.653874 -15.801683 6 C -1.341823 0.754428 0.009218 1.433309 -15.801683 23.192019 7 N -0.026255 -0.018104 -0.028594 1.652932 -1.634430 -0.327957 8 C 0.103111 -0.238234 -0.071556 -0.719208 1.275594 -1.793415 9 N -0.004051 -0.000952 -0.216405 -0.229701 0.125715 -0.022806 10 N -0.322928 0.040638 -0.016213 0.018474 -0.286097 0.070235 11 H -0.023885 0.016099 -0.001600 0.008954 -0.147794 0.120516 12 H 0.004570 -0.004938 0.002705 -0.013020 0.013481 -0.037308 13 H -0.132928 0.446457 -0.115037 -0.022932 -0.110465 0.146940 14 H 0.001517 -0.008864 -0.000709 0.016799 0.014729 -0.073045 15 Na -0.003354 -0.006119 -0.007368 0.038064 -0.139304 0.030562 7 8 9 10 11 12 1 N -0.026255 0.103111 -0.004051 -0.322928 -0.023885 0.004570 2 C -0.018104 -0.238234 -0.000952 0.040638 0.016099 -0.004938 3 N -0.028594 -0.071556 -0.216405 -0.016213 -0.001600 0.002705 4 C 1.652932 -0.719208 -0.229701 0.018474 0.008954 -0.013020 5 C -1.634430 1.275594 0.125715 -0.286097 -0.147794 0.013481 6 C -0.327957 -1.793415 -0.022806 0.070235 0.120516 -0.037308 7 N 7.753188 0.255591 -0.145897 -0.015607 -0.002427 0.007959 8 C 0.255591 6.585214 0.154591 -0.043608 -0.010604 -0.001615 9 N -0.145897 0.154591 7.769427 -0.000946 0.000113 -0.000517 10 N -0.015607 -0.043608 -0.000946 7.263866 0.350065 0.346173 11 H -0.002427 -0.010604 0.000113 0.350065 0.420289 -0.030899 12 H 0.007959 -0.001615 -0.000517 0.346173 -0.030899 0.422705 13 H -0.002308 -0.016180 0.002217 0.007001 0.002175 0.000176 14 H -0.061439 0.437295 -0.086592 -0.000798 -0.000078 -0.000463 15 Na 0.008261 0.001174 0.048308 0.000004 -0.000089 0.000016 13 14 15 1 N -0.132928 0.001517 -0.003354 2 C 0.446457 -0.008864 -0.006119 3 N -0.115037 -0.000709 -0.007368 4 C -0.022932 0.016799 0.038064 5 C -0.110465 0.014729 -0.139304 6 C 0.146940 -0.073045 0.030562 7 N -0.002308 -0.061439 0.008261 8 C -0.016180 0.437295 0.001174 9 N 0.002217 -0.086592 0.048308 10 N 0.007001 -0.000798 0.000004 11 H 0.002175 -0.000078 -0.000089 12 H 0.000176 -0.000463 0.000016 13 H 0.573843 -0.000353 -0.001588 14 H -0.000353 0.559654 -0.003953 15 Na -0.001588 -0.003953 10.062776 Mulliken charges: 1 1 N -0.357609 2 C 0.020571 3 N -0.328669 4 C -0.596355 5 C 0.765045 6 C -0.359188 7 N -0.414911 8 C 0.081849 9 N -0.392503 10 N -0.410260 11 H 0.299164 12 H 0.290974 13 H 0.222982 14 H 0.206300 15 Na 0.972609 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.357609 2 C 0.243552 3 N -0.328669 4 C -0.596355 5 C 0.765045 6 C -0.359188 7 N -0.414911 8 C 0.288149 9 N -0.392503 10 N 0.179879 15 Na 0.972609 Electronic spatial extent (au): = 1839.6892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 10.8636 Y= 8.3273 Z= -0.2315 Tot= 13.6899 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.9821 YY= -41.8382 ZZ= -65.4936 XY= 41.2040 XZ= -5.7240 YZ= -5.0343 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.1226 YY= 1.2664 ZZ= -22.3890 XY= 41.2040 XZ= -5.7240 YZ= -5.0343 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 138.7552 YYY= 39.0708 ZZZ= -9.1866 XYY= 66.6863 XXY= 107.6274 XXZ= -9.7606 XZZ= -11.1796 YZZ= -7.1149 YYZ= -4.6670 XYZ= -3.7513 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -543.9692 YYYY= -583.6477 ZZZZ= -76.2285 XXXY= 403.2546 XXXZ= -47.1108 YYYX= 231.8882 YYYZ= -25.4937 ZZZX= 2.9662 ZZZY= 6.0133 XXYY= 70.5197 XXZZ= -213.7722 YYZZ= -149.7689 XXYZ= -39.7703 YYXZ= -34.2416 ZZXY= -23.2572 N-N= 5.850341880259D+02 E-N=-2.650026442990D+03 KE= 6.270587590700D+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 -0.004672878 -0.005151804 -0.000387392 2 6 0.004738091 -0.000205203 -0.000081672 3 7 -0.001353540 0.006094595 -0.000021539 4 6 -0.000159695 -0.007135650 0.000003573 5 6 0.001585092 0.003732363 -0.000946824 6 6 -0.000063688 0.004133365 0.003047938 7 7 0.002313423 -0.005983078 0.000170210 8 6 -0.005535443 0.001208504 -0.000102503 9 7 0.001757197 0.002523385 0.000523847 10 7 -0.002030324 -0.003078872 -0.004194949 11 1 0.000785653 0.000654771 0.001085930 12 1 0.000210118 0.000987016 0.001356414 13 1 -0.000741942 0.000999744 0.000005472 14 1 0.001434097 -0.000843141 0.000009400 15 11 0.001733838 0.002064007 -0.000467907 ------------------------------------------------------------------- Cartesian Forces: Max 0.007135650 RMS 0.002731579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004263054 RMS 0.001368498 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 --- 0.02022 0.02049 0.02081 0.02109 0.02138 Eigenvalues --- 0.02225 0.02273 0.02282 0.02338 0.02458 Eigenvalues --- 0.02510 0.03556 0.06846 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.23148 0.23587 0.24530 Eigenvalues --- 0.24985 0.24994 0.25000 0.25000 0.35142 Eigenvalues --- 0.35568 0.38119 0.43726 0.45974 0.46043 Eigenvalues --- 0.46132 0.49971 0.50859 0.51220 0.51403 Eigenvalues --- 0.53633 0.55214 0.55586 0.58458 RFO step: Lambda=-6.84968771D-04 EMin= 2.02185362D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00897287 RMS(Int)= 0.00023384 Iteration 2 RMS(Cart)= 0.00016856 RMS(Int)= 0.00018208 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00018208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54929 0.00426 0.00000 0.00776 0.00777 2.55705 R2 2.54285 -0.00160 0.00000 -0.00297 -0.00296 2.53989 R3 2.51073 0.00021 0.00000 0.00051 0.00050 2.51123 R4 2.05445 0.00125 0.00000 0.00354 0.00354 2.05798 R5 2.56234 0.00417 0.00000 0.00786 0.00786 2.57020 R6 2.66860 -0.00070 0.00000 -0.00164 -0.00166 2.66694 R7 2.57792 0.00081 0.00000 0.00151 0.00150 2.57943 R8 2.65204 0.00187 0.00000 0.00393 0.00394 2.65598 R9 2.60309 0.00282 0.00000 0.00574 0.00573 2.60883 R10 2.59008 0.00182 0.00000 0.00357 0.00357 2.59365 R11 2.53156 0.00015 0.00000 0.00029 0.00030 2.53186 R12 2.57041 0.00185 0.00000 0.00346 0.00347 2.57387 R13 2.04763 0.00165 0.00000 0.00463 0.00463 2.05226 R14 4.45882 0.00271 0.00000 0.03918 0.03918 4.49800 R15 1.90783 -0.00049 0.00000 -0.00105 -0.00105 1.90678 R16 1.90683 -0.00033 0.00000 -0.00072 -0.00072 1.90611 A1 2.06222 -0.00223 0.00000 -0.00945 -0.00943 2.05279 A2 2.24406 0.00205 0.00000 0.00955 0.00956 2.25361 A3 2.00740 -0.00103 0.00000 -0.00484 -0.00484 2.00256 A4 2.03173 -0.00102 0.00000 -0.00472 -0.00472 2.02701 A5 1.97200 -0.00177 0.00000 -0.00638 -0.00639 1.96561 A6 2.16250 0.00017 0.00000 0.00087 0.00087 2.16336 A7 2.22630 -0.00115 0.00000 -0.00440 -0.00439 2.22191 A8 1.89439 0.00098 0.00000 0.00353 0.00352 1.89791 A9 2.04854 0.00005 0.00000 -0.00037 -0.00036 2.04819 A10 1.90982 0.00117 0.00000 0.00478 0.00477 1.91458 A11 2.32482 -0.00122 0.00000 -0.00441 -0.00441 2.32041 A12 2.07702 0.00173 0.00000 0.00583 0.00578 2.08281 A13 2.06907 -0.00110 0.00000 -0.00421 -0.00428 2.06479 A14 2.13643 -0.00064 0.00000 -0.00234 -0.00241 2.13402 A15 1.78229 -0.00290 0.00000 -0.01183 -0.01182 1.77047 A16 2.04491 0.00305 0.00000 0.01347 0.01348 2.05839 A17 2.12569 -0.00174 0.00000 -0.00809 -0.00810 2.11759 A18 2.11259 -0.00131 0.00000 -0.00538 -0.00539 2.10720 A19 1.79338 -0.00231 0.00000 -0.00995 -0.00995 1.78342 A20 2.05851 0.00189 0.00000 0.00748 0.00746 2.06596 A21 2.42258 0.00039 0.00000 0.00147 0.00146 2.42404 A22 2.03776 -0.00108 0.00000 -0.01610 -0.01685 2.02092 A23 2.04383 -0.00129 0.00000 -0.01736 -0.01810 2.02573 A24 2.02078 0.00067 0.00000 -0.00739 -0.00836 2.01242 D1 -0.00179 0.00009 0.00000 0.00358 0.00357 0.00178 D2 3.14156 0.00009 0.00000 0.00399 0.00398 -3.13764 D3 0.00711 -0.00020 0.00000 -0.00887 -0.00888 -0.00176 D4 -3.09636 0.00026 0.00000 0.01173 0.01177 -3.08460 D5 -0.00305 0.00005 0.00000 0.00190 0.00189 -0.00116 D6 3.13676 0.00004 0.00000 0.00148 0.00147 3.13823 D7 0.00249 -0.00005 0.00000 -0.00184 -0.00183 0.00066 D8 -3.13750 -0.00006 0.00000 -0.00214 -0.00212 -3.13962 D9 0.00250 -0.00008 0.00000 -0.00336 -0.00335 -0.00085 D10 -3.13879 -0.00003 0.00000 -0.00097 -0.00096 -3.13975 D11 -3.14043 -0.00007 0.00000 -0.00312 -0.00312 3.13964 D12 0.00147 -0.00002 0.00000 -0.00073 -0.00073 0.00074 D13 3.13890 0.00005 0.00000 0.00161 0.00159 3.14049 D14 -0.11799 -0.00014 0.00000 -0.00496 -0.00499 -0.12297 D15 -0.00130 0.00004 0.00000 0.00136 0.00134 0.00005 D16 3.02501 -0.00015 0.00000 -0.00522 -0.00524 3.01977 D17 -0.00741 0.00019 0.00000 0.00875 0.00880 0.00139 D18 3.09453 -0.00030 0.00000 -0.01272 -0.01273 3.08179 D19 3.13379 0.00014 0.00000 0.00566 0.00572 3.13951 D20 -0.04746 -0.00036 0.00000 -0.01580 -0.01581 -0.06326 D21 -0.00093 -0.00000 0.00000 -0.00024 -0.00025 -0.00117 D22 3.14103 0.00005 0.00000 0.00266 0.00265 -3.13950 D23 -0.33325 -0.00131 0.00000 -0.03915 -0.03884 -0.37209 D24 -2.84006 0.00107 0.00000 0.02671 0.02646 -2.81361 D25 2.84783 -0.00089 0.00000 -0.01799 -0.01774 2.83009 D26 0.34101 0.00150 0.00000 0.04787 0.04756 0.38857 D27 0.00010 0.00003 0.00000 0.00122 0.00123 0.00133 D28 -3.14110 0.00005 0.00000 0.00244 0.00243 -3.13866 D29 0.00078 -0.00004 0.00000 -0.00168 -0.00168 -0.00090 D30 -2.98591 0.00013 0.00000 0.00683 0.00681 -2.97909 D31 -3.14121 -0.00006 0.00000 -0.00288 -0.00288 3.13910 D32 0.15529 0.00011 0.00000 0.00563 0.00562 0.16091 Item Value Threshold Converged? Maximum Force 0.004263 0.000450 NO RMS Force 0.001368 0.000300 NO Maximum Displacement 0.038409 0.001800 NO RMS Displacement 0.009026 0.001200 NO Predicted change in Energy=-3.408888D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.941280 0.501804 0.053532 2 6 0 -1.283879 1.684482 0.045313 3 7 0 0.024596 1.916513 0.045451 4 6 0 0.758901 0.771737 0.056899 5 6 0 0.199048 -0.523714 0.066730 6 6 0 -1.203046 -0.621291 0.065476 7 7 0 1.207552 -1.466384 0.079462 8 6 0 2.298439 -0.688557 0.074990 9 7 0 2.119414 0.661602 0.062322 10 7 0 -1.853565 -1.828329 0.005088 11 1 0 -2.822374 -1.819483 0.286972 12 1 0 -1.324347 -2.632562 0.306002 13 1 0 -1.926985 2.563337 0.039681 14 1 0 3.296771 -1.116024 0.079741 15 11 0 3.415387 2.640013 -0.205776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.353135 0.000000 3 N 2.422011 1.328888 0.000000 4 C 2.713643 2.237451 1.360091 0.000000 5 C 2.373365 2.660011 2.446547 1.411285 0.000000 6 C 1.344051 2.307278 2.819212 2.406209 1.405486 7 N 3.713432 4.017008 3.583928 2.282758 1.380533 8 C 4.403708 4.297115 3.457980 2.122019 2.105870 9 N 4.063847 3.553727 2.441997 1.364974 2.256724 10 N 2.332286 3.558933 4.189625 3.686191 2.432907 11 H 2.493831 3.834468 4.703322 4.426386 3.294922 12 H 3.204465 4.325098 4.752013 3.998904 2.612513 13 H 2.061629 1.089037 2.055987 3.228639 3.748416 14 H 5.482266 5.369020 4.461456 3.163060 3.153869 15 Na 5.773479 4.801997 3.476209 3.258277 4.519764 6 7 8 9 10 6 C 0.000000 7 N 2.554479 0.000000 8 C 3.502145 1.339803 0.000000 9 N 3.561540 2.315192 1.362036 0.000000 10 N 1.372502 3.083338 4.306171 4.689093 0.000000 11 H 2.026560 4.050684 5.248491 5.534214 1.009023 12 H 2.029231 2.796749 4.117901 4.771834 1.008669 13 H 3.265977 5.105443 5.332004 4.471068 4.392415 14 H 4.526955 2.118393 1.086010 2.132236 5.199896 15 Na 5.660354 4.671017 3.522184 2.380238 6.911758 11 12 13 14 15 11 H 0.000000 12 H 1.704565 0.000000 13 H 4.480177 5.237506 0.000000 14 H 6.162933 4.868862 6.389595 0.000000 15 Na 7.683721 7.108238 5.348557 3.768740 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): 2.0594922 0.7788343 0.5660788 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 584.1325573937 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 -1.941280 0.501804 0.053532 2 C 2 1.9255 1.100 -1.283879 1.684482 0.045313 3 N 3 1.8300 1.100 0.024596 1.916513 0.045451 4 C 4 1.9255 1.100 0.758901 0.771737 0.056899 5 C 5 1.9255 1.100 0.199048 -0.523714 0.066730 6 C 6 1.9255 1.100 -1.203046 -0.621291 0.065476 7 N 7 1.8300 1.100 1.207552 -1.466384 0.079462 8 C 8 1.9255 1.100 2.298439 -0.688557 0.074990 9 N 9 1.8300 1.100 2.119414 0.661602 0.062322 10 N 10 1.8300 1.100 -1.853565 -1.828329 0.005088 11 H 11 1.4430 1.100 -2.822374 -1.819483 0.286972 12 H 12 1.4430 1.100 -1.324347 -2.632562 0.306002 13 H 13 1.4430 1.100 -1.926985 2.563337 0.039681 14 H 14 1.4430 1.100 3.296771 -1.116024 0.079741 15 Na 15 1.4915 1.100 3.415387 2.640013 -0.205776 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 278 RedAO= T EigKep= 2.46D-06 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Initial guess from the checkpoint file: "Ad_Na-N9_CCSD-opt.chk" B after Tr= 0.002205 0.000424 -0.003454 Rot= 1.000000 -0.000617 0.000300 -0.000053 Ang= -0.08 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= 6151872. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1419. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1422 649. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1428. Iteration 1 A^-1*A deviation from orthogonality is 1.12D-15 for 1429 1425. Error on total polarization charges = 0.01533 SCF Done: E(RHF) = -626.001400182 A.U. after 13 cycles NFock= 13 Conv=0.43D-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 0.16823228D+03 Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 6440688285 LASXX= 213501400 LTotXX= 213501400 LenRXX= 429410550 LTotAB= 215909150 MaxLAS= 262178125 LenRXY= 0 NonZer= 642911950 LenScr= 968150016 LnRSAI= 262178125 LnScr1= 394810368 LExtra= 0 Total= 2054549059 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 = 0.7661258279D-01 E2= -0.2171746046D+00 alpha-beta T2 = 0.3736704943D+00 E2= -0.1117162720D+01 beta-beta T2 = 0.7661258279D-01 E2= -0.2171746046D+00 ANorm= 0.1235676195D+01 E2 = -0.1551511929D+01 EUMP2 = -0.62755291211142D+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)= 0.43047523D-01 E3= 0.73529053D-02 EUMP3= -0.62754555921D+03 E4(DQ)= 0.36212923D-02 UMP4(DQ)= -0.62754193791D+03 E4(SDQ)= -0.17325464D-01 UMP4(SDQ)= -0.62756288467D+03 DE(Corr)= -1.5006946 E(Corr)= -627.50209481 NORM(A)= 0.12231160D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5556476 E(CORR)= -627.55704780 Delta=-5.50D-02 NORM(A)= 0.12437142D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5543468 E(CORR)= -627.55574703 Delta= 1.30D-03 NORM(A)= 0.12486026D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5588867 E(CORR)= -627.56028687 Delta=-4.54D-03 NORM(A)= 0.12503482D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5594543 E(CORR)= -627.56085447 Delta=-5.68D-04 NORM(A)= 0.12511282D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5595269 E(CORR)= -627.56092708 Delta=-7.26D-05 NORM(A)= 0.12513167D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5595387 E(CORR)= -627.56093888 Delta=-1.18D-05 NORM(A)= 0.12513338D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5595401 E(CORR)= -627.56094029 Delta=-1.41D-06 NORM(A)= 0.12513634D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5595327 E(CORR)= -627.56093285 Delta= 7.44D-06 NORM(A)= 0.12513626D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5595381 E(CORR)= -627.56093825 Delta=-5.40D-06 NORM(A)= 0.12513657D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5595382 E(CORR)= -627.56093836 Delta=-1.12D-07 NORM(A)= 0.12513677D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5595400 E(CORR)= -627.56094021 Delta=-1.84D-06 NORM(A)= 0.12513691D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5595403 E(CORR)= -627.56094051 Delta=-3.09D-07 NORM(A)= 0.12513701D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5595406 E(CORR)= -627.56094080 Delta=-2.81D-07 NORM(A)= 0.12513706D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5595407 E(CORR)= -627.56094089 Delta=-9.07D-08 NORM(A)= 0.12513708D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5595407 E(CORR)= -627.56094091 Delta=-2.30D-08 NORM(A)= 0.12513709D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5595407 E(CORR)= -627.56094092 Delta=-7.08D-09 NORM(A)= 0.12513709D+01 Wavefunction amplitudes converged. E(Corr)= -627.56094092 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)= -1.5078369 E(Z)= -627.50923708 Delta= 5.17D-02 NORM(A)= 0.12515140D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5078579 E(Z)= -627.50925804 Delta=-2.10D-05 NORM(A)= 0.12516159D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5078612 E(Z)= -627.50926141 Delta=-3.37D-06 NORM(A)= 0.12558487D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083479 E(Z)= -627.50974805 Delta=-4.87D-04 NORM(A)= 0.12518945D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5078959 E(Z)= -627.50929610 Delta= 4.52D-04 NORM(A)= 0.12299531D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5052950 E(Z)= -627.50669515 Delta= 2.60D-03 NORM(A)= 0.12299410D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5052906 E(Z)= -627.50669075 Delta= 4.40D-06 NORM(A)= 0.12299416D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5052911 E(Z)= -627.50669125 Delta=-5.02D-07 NORM(A)= 0.12299399D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5052924 E(Z)= -627.50669257 Delta=-1.32D-06 NORM(A)= 0.12299410D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5052914 E(Z)= -627.50669159 Delta= 9.83D-07 NORM(A)= 0.12299419D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5052919 E(Z)= -627.50669208 Delta=-4.93D-07 NORM(A)= 0.12299422D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5052919 E(Z)= -627.50669210 Delta=-2.54D-08 NORM(A)= 0.12299423D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5052919 E(Z)= -627.50669208 Delta= 2.80D-08 NORM(A)= 0.12299423D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5052919 E(Z)= -627.50669211 Delta=-3.03D-08 NORM(A)= 0.12299423D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5052919 E(Z)= -627.50669209 Delta= 1.55D-08 NORM(A)= 0.12299423D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5052919 E(Z)= -627.50669210 Delta=-6.46D-09 NORM(A)= 0.12299423D+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=3.73D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.39D-04 Max=1.31D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.45D-04 Max=4.39D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.51D-05 Max=1.98D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.41D-05 Max=5.58D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.74D-06 Max=1.69D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.35D-06 Max=3.80D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.13D-06 Max=2.35D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.93D-07 Max=5.61D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-07 Max=2.50D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.59D-08 Max=9.43D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.19D-08 Max=1.82D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.08D-09 Max=6.46D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.59D-09 Max=3.25D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.10D-10 Max=1.39D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.31D-10 Max=4.12D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.12D-11 Max=2.12D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.37D-11 Max=4.36D-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 -0.000549746 -0.001449383 0.000119512 2 6 0.001402825 0.001728082 0.000125053 3 7 -0.001845594 0.000848612 -0.000125557 4 6 -0.000243281 -0.003141588 0.000371545 5 6 -0.001687821 0.002211875 -0.000569622 6 6 0.001146798 0.003356966 0.000680603 7 7 0.001216707 0.000250493 0.000125910 8 6 0.001307083 -0.000869100 -0.000026204 9 7 -0.000853113 -0.001006975 0.000220773 10 7 -0.000816256 -0.002515948 -0.003105666 11 1 -0.000362725 -0.000019871 0.001170222 12 1 0.000072568 -0.000427288 0.001308879 13 1 -0.000186525 0.000038353 -0.000021906 14 1 0.000279391 -0.000096765 0.000074760 15 11 0.001119690 0.001092536 -0.000348300 ------------------------------------------------------------------- Cartesian Forces: Max 0.003356966 RMS 0.001258442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003167023 RMS 0.000703294 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= -4.40D-04 DEPred=-3.41D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 9.58D-02 DXNew= 5.0454D-01 2.8747D-01 Trust test= 1.29D+00 RLast= 9.58D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01941 0.02032 0.02072 0.02108 0.02168 Eigenvalues --- 0.02216 0.02275 0.02287 0.02340 0.02459 Eigenvalues --- 0.02510 0.02572 0.06214 0.15914 0.16000 Eigenvalues --- 0.16000 0.16034 0.23037 0.24038 0.24776 Eigenvalues --- 0.24922 0.24977 0.24999 0.30721 0.35104 Eigenvalues --- 0.35443 0.38113 0.43726 0.45496 0.46083 Eigenvalues --- 0.46531 0.47765 0.50197 0.51414 0.51863 Eigenvalues --- 0.54753 0.55585 0.56491 0.58675 RFO step: Lambda=-2.65482375D-04 EMin= 1.94095889D-02 Quartic linear search produced a step of 0.38219. Iteration 1 RMS(Cart)= 0.01093562 RMS(Int)= 0.00043900 Iteration 2 RMS(Cart)= 0.00029817 RMS(Int)= 0.00034289 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00034289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55705 0.00137 0.00297 0.00372 0.00668 2.56374 R2 2.53989 -0.00019 -0.00113 -0.00054 -0.00167 2.53822 R3 2.51123 -0.00071 0.00019 -0.00147 -0.00128 2.50996 R4 2.05798 0.00014 0.00135 0.00062 0.00197 2.05995 R5 2.57020 0.00181 0.00300 0.00478 0.00778 2.57798 R6 2.66694 -0.00161 -0.00063 -0.00550 -0.00613 2.66081 R7 2.57943 0.00141 0.00057 0.00370 0.00427 2.58370 R8 2.65598 -0.00009 0.00151 -0.00040 0.00111 2.65710 R9 2.60883 0.00167 0.00219 0.00464 0.00683 2.61566 R10 2.59365 0.00317 0.00136 0.00862 0.00998 2.60364 R11 2.53186 -0.00017 0.00011 -0.00028 -0.00016 2.53170 R12 2.57387 0.00020 0.00133 0.00076 0.00208 2.57596 R13 2.05226 0.00030 0.00177 0.00122 0.00299 2.05525 R14 4.49800 0.00155 0.01497 0.03144 0.04641 4.54441 R15 1.90678 0.00067 -0.00040 0.00197 0.00156 1.90834 R16 1.90611 0.00076 -0.00028 0.00224 0.00197 1.90808 A1 2.05279 -0.00023 -0.00360 -0.00117 -0.00476 2.04803 A2 2.25361 -0.00040 0.00365 -0.00170 0.00195 2.25557 A3 2.00256 0.00007 -0.00185 -0.00027 -0.00212 2.00044 A4 2.02701 0.00033 -0.00180 0.00197 0.00017 2.02717 A5 1.96561 0.00028 -0.00244 0.00196 -0.00049 1.96512 A6 2.16336 -0.00037 0.00033 -0.00218 -0.00185 2.16151 A7 2.22191 0.00007 -0.00168 0.00067 -0.00100 2.22091 A8 1.89791 0.00030 0.00135 0.00151 0.00285 1.90075 A9 2.04819 0.00046 -0.00014 0.00197 0.00183 2.05001 A10 1.91458 -0.00060 0.00182 -0.00329 -0.00149 1.91309 A11 2.32041 0.00014 -0.00169 0.00130 -0.00040 2.32001 A12 2.08281 0.00026 0.00221 0.00111 0.00330 2.08611 A13 2.06479 0.00030 -0.00164 0.00193 0.00026 2.06505 A14 2.13402 -0.00055 -0.00092 -0.00273 -0.00368 2.13034 A15 1.77047 0.00094 -0.00452 0.00516 0.00064 1.77111 A16 2.05839 -0.00105 0.00515 -0.00573 -0.00057 2.05782 A17 2.11759 0.00054 -0.00309 0.00301 -0.00008 2.11751 A18 2.10720 0.00050 -0.00206 0.00271 0.00065 2.10785 A19 1.78342 0.00041 -0.00380 0.00235 -0.00146 1.78197 A20 2.06596 0.00055 0.00285 0.00307 0.00591 2.07187 A21 2.42404 -0.00096 0.00056 -0.00550 -0.00494 2.41910 A22 2.02092 -0.00053 -0.00644 -0.01369 -0.02146 1.99946 A23 2.02573 -0.00031 -0.00692 -0.01182 -0.02006 2.00566 A24 2.01242 -0.00028 -0.00320 -0.01387 -0.01894 1.99348 D1 0.00178 0.00002 0.00136 0.00085 0.00221 0.00398 D2 -3.13764 -0.00003 0.00152 -0.00162 -0.00010 -3.13773 D3 -0.00176 0.00002 -0.00339 0.00125 -0.00214 -0.00390 D4 -3.08460 -0.00004 0.00450 -0.00445 0.00007 -3.08453 D5 -0.00116 -0.00007 0.00072 -0.00382 -0.00310 -0.00427 D6 3.13823 -0.00003 0.00056 -0.00133 -0.00077 3.13745 D7 0.00066 0.00009 -0.00070 0.00491 0.00422 0.00488 D8 -3.13962 0.00000 -0.00081 0.00019 -0.00060 -3.14022 D9 -0.00085 -0.00006 -0.00128 -0.00327 -0.00456 -0.00540 D10 -3.13975 0.00004 -0.00037 0.00387 0.00351 -3.13624 D11 3.13964 0.00001 -0.00119 0.00069 -0.00050 3.13914 D12 0.00074 0.00011 -0.00028 0.00783 0.00756 0.00830 D13 3.14049 -0.00003 0.00061 -0.00340 -0.00280 3.13769 D14 -0.12297 -0.00015 -0.00191 -0.00439 -0.00632 -0.12930 D15 0.00005 -0.00011 0.00051 -0.00753 -0.00703 -0.00698 D16 3.01977 -0.00023 -0.00200 -0.00852 -0.01055 3.00922 D17 0.00139 0.00000 0.00336 -0.00008 0.00331 0.00470 D18 3.08179 0.00010 -0.00487 0.00603 0.00116 3.08295 D19 3.13951 -0.00013 0.00219 -0.00928 -0.00706 3.13245 D20 -0.06326 -0.00003 -0.00604 -0.00317 -0.00921 -0.07247 D21 -0.00117 -0.00006 -0.00009 -0.00426 -0.00436 -0.00553 D22 -3.13950 0.00006 0.00101 0.00441 0.00541 -3.13409 D23 -0.37209 -0.00071 -0.01485 -0.02243 -0.03666 -0.40875 D24 -2.81361 0.00091 0.01011 0.03561 0.04514 -2.76846 D25 2.83009 -0.00080 -0.00678 -0.02845 -0.03465 2.79544 D26 0.38857 0.00082 0.01818 0.02959 0.04716 0.43573 D27 0.00133 -0.00002 0.00047 -0.00071 -0.00024 0.00109 D28 -3.13866 -0.00002 0.00093 0.00034 0.00125 -3.13741 D29 -0.00090 0.00008 -0.00064 0.00535 0.00470 0.00380 D30 -2.97909 0.00001 0.00260 0.00538 0.00795 -2.97114 D31 3.13910 0.00009 -0.00110 0.00431 0.00321 -3.14088 D32 0.16091 0.00002 0.00215 0.00433 0.00646 0.16737 Item Value Threshold Converged? Maximum Force 0.003167 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.043198 0.001800 NO RMS Displacement 0.010999 0.001200 NO Predicted change in Energy=-1.685799D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.948566 0.498671 0.047084 2 6 0 -1.288017 1.683674 0.047920 3 7 0 0.019616 1.916556 0.050919 4 6 0 0.756419 0.768461 0.058796 5 6 0 0.195808 -0.523161 0.057565 6 6 0 -1.206848 -0.621109 0.054336 7 7 0 1.206769 -1.468437 0.073964 8 6 0 2.298177 -0.691479 0.076621 9 7 0 2.119316 0.659825 0.065117 10 7 0 -1.855040 -1.834887 -0.015532 11 1 0 -2.814373 -1.817169 0.299375 12 1 0 -1.321916 -2.622026 0.324625 13 1 0 -1.932535 2.562800 0.045684 14 1 0 3.297577 -1.120425 0.084712 15 11 0 3.438246 2.651851 -0.209304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.356672 0.000000 3 N 2.425727 1.328211 0.000000 4 C 2.718430 2.239966 1.364208 0.000000 5 C 2.375413 2.659314 2.446080 1.408039 0.000000 6 C 1.343170 2.306222 2.818505 2.405274 1.406076 7 N 3.718383 4.020005 3.587206 2.281833 1.384146 8 C 4.410459 4.301507 3.463286 2.123385 2.109182 9 N 4.071112 3.557876 2.447104 1.367235 2.258184 10 N 2.336270 3.564522 4.194291 3.688179 2.435558 11 H 2.485234 3.827388 4.694031 4.415192 3.285440 12 H 3.195069 4.314716 4.740607 3.985667 2.603851 13 H 2.064192 1.090078 2.056344 3.232692 3.748752 14 H 5.490437 5.375127 4.468716 3.166393 3.158866 15 Na 5.806863 4.831262 3.506481 3.288044 4.545913 6 7 8 9 10 6 C 0.000000 7 N 2.558104 0.000000 8 C 3.505802 1.339717 0.000000 9 N 3.564306 2.315668 1.363138 0.000000 10 N 1.377784 3.084958 4.308722 4.693143 0.000000 11 H 2.018598 4.042525 5.239748 5.525546 1.009851 12 H 2.022366 2.790671 4.110181 4.762349 1.009711 13 H 3.265574 5.109492 5.337623 4.476516 4.398796 14 H 4.532117 2.119601 1.087594 2.134940 5.202881 15 Na 5.688469 4.694306 3.543920 2.404798 6.941703 11 12 13 14 15 11 H 0.000000 12 H 1.695836 0.000000 13 H 4.475056 5.228105 0.000000 14 H 6.155280 4.863340 6.397010 0.000000 15 Na 7.702346 7.124465 5.377568 3.786330 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): 2.0546199 0.7725518 0.5625530 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 583.0543202682 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 -1.948566 0.498671 0.047084 2 C 2 1.9255 1.100 -1.288017 1.683674 0.047920 3 N 3 1.8300 1.100 0.019616 1.916556 0.050919 4 C 4 1.9255 1.100 0.756419 0.768461 0.058796 5 C 5 1.9255 1.100 0.195808 -0.523161 0.057565 6 C 6 1.9255 1.100 -1.206848 -0.621109 0.054336 7 N 7 1.8300 1.100 1.206769 -1.468437 0.073964 8 C 8 1.9255 1.100 2.298177 -0.691479 0.076621 9 N 9 1.8300 1.100 2.119316 0.659825 0.065117 10 N 10 1.8300 1.100 -1.855040 -1.834887 -0.015532 11 H 11 1.4430 1.100 -2.814373 -1.817169 0.299375 12 H 12 1.4430 1.100 -1.321916 -2.622026 0.324625 13 H 13 1.4430 1.100 -1.932535 2.562800 0.045684 14 H 14 1.4430 1.100 3.297577 -1.120425 0.084712 15 Na 15 1.4915 1.100 3.438246 2.651851 -0.209304 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 278 RedAO= T EigKep= 2.50D-06 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Initial guess from the checkpoint file: "Ad_Na-N9_CCSD-opt.chk" B after Tr= 0.001616 0.000383 -0.008023 Rot= 0.999999 -0.000996 0.000432 0.000082 Ang= -0.12 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= 6169068. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 385. Iteration 1 A*A^-1 deviation from orthogonality is 1.48D-15 for 735 38. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 385. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 999 113. Error on total polarization charges = 0.01528 SCF Done: E(RHF) = -626.000901798 A.U. after 13 cycles NFock= 13 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 0.16714168D+03 Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 6440688462 LASXX= 213501400 LTotXX= 213501400 LenRXX= 429410550 LTotAB= 215909150 MaxLAS= 262000600 LenRXY= 0 NonZer= 642911950 LenScr= 968150016 LnRSAI= 262000600 LnScr1= 394543104 LExtra= 0 Total= 2054104270 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 = 0.7670867814D-01 E2= -0.2171971118D+00 alpha-beta T2 = 0.3743162722D+00 E2= -0.1117757996D+01 beta-beta T2 = 0.7670867814D-01 E2= -0.2171971118D+00 ANorm= 0.1236015222D+01 E2 = -0.1552152220D+01 EUMP2 = -0.62755305401771D+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)= 0.43123937D-01 E3= 0.73870529D-02 EUMP3= -0.62754566696D+03 E4(DQ)= 0.35986481D-02 UMP4(DQ)= -0.62754206832D+03 E4(SDQ)= -0.17418352D-01 UMP4(SDQ)= -0.62756308532D+03 DE(Corr)= -1.5012219 E(Corr)= -627.50212374 NORM(A)= 0.12234515D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5563144 E(CORR)= -627.55721619 Delta=-5.51D-02 NORM(A)= 0.12441220D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5550183 E(CORR)= -627.55592012 Delta= 1.30D-03 NORM(A)= 0.12490363D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5595770 E(CORR)= -627.56047877 Delta=-4.56D-03 NORM(A)= 0.12507912D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601480 E(CORR)= -627.56104979 Delta=-5.71D-04 NORM(A)= 0.12515740D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602212 E(CORR)= -627.56112302 Delta=-7.32D-05 NORM(A)= 0.12517631D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602331 E(CORR)= -627.56113485 Delta=-1.18D-05 NORM(A)= 0.12517798D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602346 E(CORR)= -627.56113637 Delta=-1.52D-06 NORM(A)= 0.12518096D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602270 E(CORR)= -627.56112882 Delta= 7.55D-06 NORM(A)= 0.12518088D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602325 E(CORR)= -627.56113426 Delta=-5.44D-06 NORM(A)= 0.12518119D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602326 E(CORR)= -627.56113436 Delta=-9.67D-08 NORM(A)= 0.12518139D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602344 E(CORR)= -627.56113622 Delta=-1.86D-06 NORM(A)= 0.12518153D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602347 E(CORR)= -627.56113653 Delta=-3.06D-07 NORM(A)= 0.12518163D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602350 E(CORR)= -627.56113681 Delta=-2.84D-07 NORM(A)= 0.12518168D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602351 E(CORR)= -627.56113690 Delta=-9.09D-08 NORM(A)= 0.12518171D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602351 E(CORR)= -627.56113692 Delta=-2.30D-08 NORM(A)= 0.12518171D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602351 E(CORR)= -627.56113693 Delta=-6.79D-09 NORM(A)= 0.12518172D+01 Wavefunction amplitudes converged. E(Corr)= -627.56113693 Largest amplitude= 2.39D-02 Z-amplitude iterations Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084055 E(Z)= -627.50930733 Delta= 5.18D-02 NORM(A)= 0.12519177D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084203 E(Z)= -627.50932209 Delta=-1.48D-05 NORM(A)= 0.12519468D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084184 E(Z)= -627.50932022 Delta= 1.87D-06 NORM(A)= 0.12522301D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084531 E(Z)= -627.50935488 Delta=-3.47D-05 NORM(A)= 0.12521230D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084401 E(Z)= -627.50934185 Delta= 1.30D-05 NORM(A)= 0.12303283D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058527 E(Z)= -627.50675445 Delta= 2.59D-03 NORM(A)= 0.12303171D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058485 E(Z)= -627.50675032 Delta= 4.13D-06 NORM(A)= 0.12303173D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058497 E(Z)= -627.50675148 Delta=-1.16D-06 NORM(A)= 0.12303155D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058500 E(Z)= -627.50675178 Delta=-2.99D-07 NORM(A)= 0.12303165D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058494 E(Z)= -627.50675118 Delta= 6.00D-07 NORM(A)= 0.12303173D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058497 E(Z)= -627.50675150 Delta=-3.28D-07 NORM(A)= 0.12303175D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058497 E(Z)= -627.50675153 Delta=-2.59D-08 NORM(A)= 0.12303177D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058497 E(Z)= -627.50675151 Delta= 1.52D-08 NORM(A)= 0.12303177D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058497 E(Z)= -627.50675153 Delta=-1.95D-08 NORM(A)= 0.12303177D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058497 E(Z)= -627.50675153 Delta= 7.22D-09 NORM(A)= 0.12303177D+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=3.57D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.40D-04 Max=1.24D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.46D-04 Max=4.24D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.53D-05 Max=1.87D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.43D-05 Max=5.64D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.76D-06 Max=1.66D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.35D-06 Max=3.87D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.11D-06 Max=2.30D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.93D-07 Max=5.65D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-07 Max=2.59D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.63D-08 Max=9.57D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.20D-08 Max=1.77D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.15D-09 Max=6.70D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.65D-09 Max=3.35D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.31D-10 Max=1.44D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.39D-10 Max=3.95D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.37D-11 Max=2.17D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.43D-11 Max=4.47D-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 0.001693816 -0.000019043 0.000174610 2 6 -0.000241564 0.001121920 -0.000224775 3 7 -0.000423796 -0.002036031 0.000008541 4 6 0.000933773 0.001382356 -0.000397026 5 6 -0.000462911 -0.000978539 -0.000024107 6 6 0.000960507 0.002044237 0.000339230 7 7 -0.000571317 0.001249247 -0.000065714 8 6 0.001085666 -0.000102666 -0.000322924 9 7 -0.002064263 -0.000690509 0.000709653 10 7 -0.000130771 -0.000774207 -0.001467539 11 1 -0.000694236 -0.000396758 0.000673989 12 1 -0.000018717 -0.000737043 0.000679325 13 1 0.000263670 -0.000521771 0.000031359 14 1 -0.000725537 0.000392691 0.000043128 15 11 0.000395680 0.000066115 -0.000157751 ------------------------------------------------------------------- Cartesian Forces: Max 0.002064263 RMS 0.000848899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002092393 RMS 0.000502063 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= -1.96D-04 DEPred=-1.69D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 5.0454D-01 3.1927D-01 Trust test= 1.16D+00 RLast= 1.06D-01 DXMaxT set to 3.19D-01 ITU= 1 1 0 Eigenvalues --- 0.01623 0.02061 0.02067 0.02112 0.02146 Eigenvalues --- 0.02217 0.02259 0.02286 0.02330 0.02443 Eigenvalues --- 0.02498 0.02564 0.06327 0.15977 0.16000 Eigenvalues --- 0.16006 0.16162 0.23402 0.23684 0.24829 Eigenvalues --- 0.24975 0.24998 0.25199 0.31008 0.35265 Eigenvalues --- 0.36285 0.38219 0.43956 0.45358 0.46087 Eigenvalues --- 0.46513 0.47719 0.50871 0.51485 0.52618 Eigenvalues --- 0.55545 0.56078 0.57803 0.62942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.90318232D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35428 -0.35428 Iteration 1 RMS(Cart)= 0.00583346 RMS(Int)= 0.00013828 Iteration 2 RMS(Cart)= 0.00004353 RMS(Int)= 0.00013225 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56374 -0.00056 0.00237 -0.00147 0.00090 2.56464 R2 2.53822 -0.00065 -0.00059 -0.00134 -0.00193 2.53629 R3 2.50996 -0.00097 -0.00045 -0.00146 -0.00192 2.50804 R4 2.05995 -0.00058 0.00070 -0.00172 -0.00102 2.05893 R5 2.57798 -0.00128 0.00276 -0.00320 -0.00044 2.57754 R6 2.66081 0.00022 -0.00217 0.00175 -0.00042 2.66039 R7 2.58370 -0.00120 0.00151 -0.00327 -0.00175 2.58195 R8 2.65710 -0.00098 0.00039 -0.00201 -0.00161 2.65549 R9 2.61566 -0.00108 0.00242 -0.00307 -0.00065 2.61501 R10 2.60364 0.00209 0.00354 0.00285 0.00639 2.61002 R11 2.53170 -0.00031 -0.00006 -0.00053 -0.00059 2.53111 R12 2.57596 -0.00061 0.00074 -0.00123 -0.00049 2.57546 R13 2.05525 -0.00082 0.00106 -0.00252 -0.00146 2.05380 R14 4.54441 0.00029 0.01644 0.00015 0.01659 4.56100 R15 1.90834 0.00085 0.00055 0.00154 0.00209 1.91044 R16 1.90808 0.00078 0.00070 0.00133 0.00202 1.91010 A1 2.04803 0.00073 -0.00169 0.00294 0.00125 2.04928 A2 2.25557 -0.00065 0.00069 -0.00235 -0.00167 2.25390 A3 2.00044 0.00023 -0.00075 0.00075 -0.00001 2.00044 A4 2.02717 0.00042 0.00006 0.00161 0.00166 2.02883 A5 1.96512 0.00048 -0.00018 0.00122 0.00104 1.96616 A6 2.16151 -0.00013 -0.00065 0.00003 -0.00063 2.16088 A7 2.22091 0.00023 -0.00035 0.00042 0.00006 2.22097 A8 1.90075 -0.00010 0.00101 -0.00043 0.00057 1.90133 A9 2.05001 0.00001 0.00065 -0.00024 0.00040 2.05042 A10 1.91309 -0.00013 -0.00053 0.00051 -0.00003 1.91307 A11 2.32001 0.00012 -0.00014 -0.00027 -0.00042 2.31960 A12 2.08611 -0.00044 0.00117 -0.00160 -0.00043 2.08568 A13 2.06505 0.00040 0.00009 0.00095 0.00104 2.06610 A14 2.13034 0.00003 -0.00130 0.00047 -0.00084 2.12950 A15 1.77111 0.00019 0.00023 -0.00091 -0.00069 1.77042 A16 2.05782 -0.00025 -0.00020 0.00097 0.00077 2.05859 A17 2.11751 0.00020 -0.00003 -0.00008 -0.00011 2.11740 A18 2.10785 0.00005 0.00023 -0.00088 -0.00065 2.10720 A19 1.78197 0.00030 -0.00052 -0.00006 -0.00059 1.78137 A20 2.07187 0.00050 0.00209 0.00169 0.00375 2.07563 A21 2.41910 -0.00083 -0.00175 -0.00280 -0.00455 2.41455 A22 1.99946 0.00019 -0.00760 0.00155 -0.00655 1.99291 A23 2.00566 0.00021 -0.00711 0.00118 -0.00643 1.99923 A24 1.99348 -0.00058 -0.00671 -0.00391 -0.01134 1.98214 D1 0.00398 -0.00011 0.00078 -0.00490 -0.00411 -0.00013 D2 -3.13773 0.00003 -0.00003 0.00200 0.00196 -3.13578 D3 -0.00390 0.00004 -0.00076 0.00061 -0.00014 -0.00404 D4 -3.08453 0.00005 0.00003 0.00379 0.00383 -3.08070 D5 -0.00427 0.00007 -0.00110 0.00466 0.00355 -0.00072 D6 3.13745 -0.00007 -0.00027 -0.00232 -0.00260 3.13485 D7 0.00488 0.00002 0.00149 -0.00041 0.00109 0.00597 D8 -3.14022 0.00014 -0.00021 0.00748 0.00727 -3.13295 D9 -0.00540 -0.00007 -0.00161 -0.00305 -0.00467 -0.01008 D10 -3.13624 -0.00006 0.00124 -0.00318 -0.00194 -3.13818 D11 3.13914 -0.00018 -0.00018 -0.00969 -0.00987 3.12927 D12 0.00830 -0.00016 0.00268 -0.00981 -0.00714 0.00116 D13 3.13769 0.00007 -0.00099 0.00329 0.00230 3.13999 D14 -0.12930 -0.00017 -0.00224 -0.00410 -0.00638 -0.13568 D15 -0.00698 0.00017 -0.00249 0.01022 0.00772 0.00074 D16 3.00922 -0.00006 -0.00374 0.00282 -0.00096 3.00826 D17 0.00470 0.00004 0.00117 0.00285 0.00403 0.00873 D18 3.08295 0.00004 0.00041 -0.00043 -0.00001 3.08294 D19 3.13245 0.00002 -0.00250 0.00302 0.00053 3.13298 D20 -0.07247 0.00002 -0.00326 -0.00027 -0.00352 -0.07600 D21 -0.00553 0.00007 -0.00154 0.00456 0.00301 -0.00252 D22 -3.13409 0.00009 0.00192 0.00441 0.00631 -3.12778 D23 -0.40875 -0.00024 -0.01299 -0.00336 -0.01611 -0.42486 D24 -2.76846 0.00023 0.01599 -0.00028 0.01547 -2.75299 D25 2.79544 -0.00021 -0.01227 -0.00002 -0.01206 2.78338 D26 0.43573 0.00025 0.01671 0.00306 0.01953 0.45525 D27 0.00109 0.00005 -0.00009 0.00231 0.00222 0.00331 D28 -3.13741 -0.00005 0.00044 -0.00156 -0.00113 -3.13854 D29 0.00380 -0.00014 0.00166 -0.00811 -0.00645 -0.00266 D30 -2.97114 -0.00003 0.00282 0.00107 0.00385 -2.96730 D31 -3.14088 -0.00004 0.00114 -0.00426 -0.00312 3.13919 D32 0.16737 0.00007 0.00229 0.00492 0.00718 0.17455 Item Value Threshold Converged? Maximum Force 0.002092 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.021600 0.001800 NO RMS Displacement 0.005832 0.001200 NO Predicted change in Energy=-3.439266D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.948052 0.497911 0.046043 2 6 0 -1.288493 1.684009 0.044466 3 7 0 0.018283 1.915891 0.048382 4 6 0 0.755437 0.768295 0.055743 5 6 0 0.194653 -0.523004 0.051875 6 6 0 -1.207136 -0.621179 0.052268 7 7 0 1.205203 -1.468257 0.065905 8 6 0 2.295922 -0.690902 0.073863 9 7 0 2.117383 0.660226 0.070633 10 7 0 -1.855845 -1.838378 -0.019968 11 1 0 -2.811372 -1.818655 0.309605 12 1 0 -1.322202 -2.620306 0.334285 13 1 0 -1.933606 2.562031 0.045119 14 1 0 3.294779 -1.119138 0.082874 15 11 0 3.449676 2.654600 -0.199212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.357147 0.000000 3 N 2.424283 1.327196 0.000000 4 C 2.716994 2.239712 1.363975 0.000000 5 C 2.373498 2.659076 2.445267 1.407816 0.000000 6 C 1.342147 2.306636 2.817516 2.404650 1.405223 7 N 3.716077 4.019422 3.586299 2.281349 1.383803 8 C 4.407422 4.299895 3.461742 2.121951 2.108080 9 N 4.068748 3.556516 2.446101 1.366307 2.257714 10 N 2.339040 3.568368 4.196614 3.690430 2.437194 11 H 2.486215 3.828592 4.692763 4.413489 3.283493 12 H 3.193439 4.314192 4.738747 3.984568 2.603704 13 H 2.064170 1.089538 2.056059 3.232422 3.747929 14 H 5.486664 5.372661 4.466320 3.164078 3.157073 15 Na 5.817812 4.842693 3.518728 3.298799 4.555808 6 7 8 9 10 6 C 0.000000 7 N 2.556776 0.000000 8 C 3.503818 1.339407 0.000000 9 N 3.562971 2.315714 1.362877 0.000000 10 N 1.381165 3.084538 4.308442 4.694440 0.000000 11 H 2.018352 4.039189 5.235633 5.522190 1.010960 12 H 2.022197 2.790523 4.108678 4.760477 1.010782 13 H 3.265063 5.108402 5.335851 4.475268 4.401577 14 H 4.529474 2.118608 1.086822 2.133669 5.201616 15 Na 5.699111 4.701691 3.549380 2.413576 6.954677 11 12 13 14 15 11 H 0.000000 12 H 1.691414 0.000000 13 H 4.475582 5.226284 0.000000 14 H 6.150269 4.861401 6.394406 0.000000 15 Na 7.711656 7.133026 5.389619 3.787434 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): 2.0565791 0.7702964 0.5614674 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 582.8794163879 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 -1.948052 0.497911 0.046043 2 C 2 1.9255 1.100 -1.288493 1.684009 0.044466 3 N 3 1.8300 1.100 0.018283 1.915891 0.048382 4 C 4 1.9255 1.100 0.755437 0.768295 0.055743 5 C 5 1.9255 1.100 0.194653 -0.523004 0.051875 6 C 6 1.9255 1.100 -1.207136 -0.621179 0.052268 7 N 7 1.8300 1.100 1.205203 -1.468257 0.065905 8 C 8 1.9255 1.100 2.295922 -0.690902 0.073863 9 N 9 1.8300 1.100 2.117383 0.660226 0.070633 10 N 10 1.8300 1.100 -1.855845 -1.838378 -0.019968 11 H 11 1.4430 1.100 -2.811372 -1.818655 0.309605 12 H 12 1.4430 1.100 -1.322202 -2.620306 0.334285 13 H 13 1.4430 1.100 -1.933606 2.562031 0.045119 14 H 14 1.4430 1.100 3.294779 -1.119138 0.082874 15 Na 15 1.4915 1.100 3.449676 2.654600 -0.199212 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 278 RedAO= T EigKep= 2.51D-06 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Initial guess from the checkpoint file: "Ad_Na-N9_CCSD-opt.chk" B after Tr= 0.001209 0.000465 -0.003146 Rot= 1.000000 -0.000810 0.000548 0.000152 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= 6186288. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1177 258. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1094 751. Error on total polarization charges = 0.01526 SCF Done: E(RHF) = -626.000924455 A.U. after 12 cycles NFock= 12 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 0.16750211D+03 Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 6440688505 LASXX= 213501400 LTotXX= 213501400 LenRXX= 429410550 LTotAB= 215909150 MaxLAS= 262000600 LenRXY= 0 NonZer= 642911950 LenScr= 968150016 LnRSAI= 262000600 LnScr1= 394543104 LExtra= 0 Total= 2054104270 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 = 0.7671446966D-01 E2= -0.2172039250D+00 alpha-beta T2 = 0.3743117889D+00 E2= -0.1117766563D+01 beta-beta T2 = 0.7671446966D-01 E2= -0.2172039250D+00 ANorm= 0.1236018094D+01 E2 = -0.1552174413D+01 EUMP2 = -0.62755309886863D+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)= 0.43127620D-01 E3= 0.73819462D-02 EUMP3= -0.62754571692D+03 E4(DQ)= 0.35891587D-02 UMP4(DQ)= -0.62754212776D+03 E4(SDQ)= -0.17401442D-01 UMP4(SDQ)= -0.62756311836D+03 DE(Corr)= -1.5012470 E(Corr)= -627.50217150 NORM(A)= 0.12234415D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5563319 E(CORR)= -627.55725639 Delta=-5.51D-02 NORM(A)= 0.12441077D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5550396 E(CORR)= -627.55596402 Delta= 1.29D-03 NORM(A)= 0.12490102D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5595942 E(CORR)= -627.56051862 Delta=-4.55D-03 NORM(A)= 0.12507600D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601642 E(CORR)= -627.56108866 Delta=-5.70D-04 NORM(A)= 0.12515399D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602373 E(CORR)= -627.56116172 Delta=-7.31D-05 NORM(A)= 0.12517280D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602491 E(CORR)= -627.56117351 Delta=-1.18D-05 NORM(A)= 0.12517446D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602506 E(CORR)= -627.56117502 Delta=-1.51D-06 NORM(A)= 0.12517743D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602430 E(CORR)= -627.56116750 Delta= 7.52D-06 NORM(A)= 0.12517734D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602485 E(CORR)= -627.56117292 Delta=-5.42D-06 NORM(A)= 0.12517765D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602486 E(CORR)= -627.56117302 Delta=-9.93D-08 NORM(A)= 0.12517785D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602504 E(CORR)= -627.56117487 Delta=-1.85D-06 NORM(A)= 0.12517799D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602507 E(CORR)= -627.56117518 Delta=-3.06D-07 NORM(A)= 0.12517809D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602510 E(CORR)= -627.56117546 Delta=-2.82D-07 NORM(A)= 0.12517814D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602511 E(CORR)= -627.56117555 Delta=-9.12D-08 NORM(A)= 0.12517816D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602511 E(CORR)= -627.56117557 Delta=-2.22D-08 NORM(A)= 0.12517817D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602511 E(CORR)= -627.56117558 Delta=-7.22D-09 NORM(A)= 0.12517818D+01 Wavefunction amplitudes converged. E(Corr)= -627.56117558 Largest amplitude= 2.37D-02 Z-amplitude iterations Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084271 E(Z)= -627.50935160 Delta= 5.18D-02 NORM(A)= 0.12518621D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084389 E(Z)= -627.50936337 Delta=-1.18D-05 NORM(A)= 0.12518666D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084356 E(Z)= -627.50936002 Delta= 3.35D-06 NORM(A)= 0.12466658D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5078319 E(Z)= -627.50875633 Delta= 6.04D-04 NORM(A)= 0.12521737D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084713 E(Z)= -627.50939577 Delta=-6.39D-04 NORM(A)= 0.12303150D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058810 E(Z)= -627.50680549 Delta= 2.59D-03 NORM(A)= 0.12303010D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058777 E(Z)= -627.50680211 Delta= 3.37D-06 NORM(A)= 0.12303042D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058766 E(Z)= -627.50680110 Delta= 1.01D-06 NORM(A)= 0.12303017D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058788 E(Z)= -627.50680324 Delta=-2.13D-06 NORM(A)= 0.12303029D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058778 E(Z)= -627.50680223 Delta= 1.01D-06 NORM(A)= 0.12303038D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058782 E(Z)= -627.50680261 Delta=-3.86D-07 NORM(A)= 0.12303041D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058782 E(Z)= -627.50680269 Delta=-8.05D-08 NORM(A)= 0.12303043D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058782 E(Z)= -627.50680265 Delta= 4.07D-08 NORM(A)= 0.12303043D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058782 E(Z)= -627.50680270 Delta=-4.20D-08 NORM(A)= 0.12303044D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058782 E(Z)= -627.50680270 Delta=-9.32D-10 NORM(A)= 0.12303044D+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=3.62D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.39D-04 Max=1.23D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.45D-04 Max=4.20D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.52D-05 Max=1.85D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.43D-05 Max=5.68D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.75D-06 Max=1.64D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.34D-06 Max=3.91D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.10D-06 Max=2.28D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.92D-07 Max=5.62D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-07 Max=2.61D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.63D-08 Max=9.43D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.20D-08 Max=1.74D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.21D-09 Max=6.84D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.68D-09 Max=3.33D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.38D-10 Max=1.45D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.43D-10 Max=3.91D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.42D-11 Max=2.16D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.46D-11 Max=4.47D-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 0.000913336 0.000333039 0.000031101 2 6 -0.000760847 0.000144891 0.000305804 3 7 0.000379975 -0.001537247 -0.000009808 4 6 0.000387771 0.001907623 0.000439068 5 6 -0.000406262 -0.001424815 -0.000326541 6 6 0.000413623 0.000837160 -0.000301501 7 7 -0.000595222 0.001171282 0.000023521 8 6 0.001392408 -0.000138588 0.000205089 9 7 -0.001412578 -0.000408723 -0.000320456 10 7 -0.000072246 -0.000115314 -0.000221679 11 1 -0.000218109 -0.000199081 0.000214989 12 1 -0.000048021 -0.000251364 0.000206901 13 1 0.000113218 -0.000226569 -0.000167951 14 1 -0.000221316 0.000144141 0.000041917 15 11 0.000134269 -0.000236435 -0.000120455 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907623 RMS 0.000631532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001164014 RMS 0.000307857 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= -3.86D-05 DEPred=-3.44D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.71D-02 DXNew= 5.3695D-01 1.4137D-01 Trust test= 1.12D+00 RLast= 4.71D-02 DXMaxT set to 3.19D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01317 0.02059 0.02079 0.02119 0.02158 Eigenvalues --- 0.02222 0.02283 0.02327 0.02415 0.02446 Eigenvalues --- 0.02497 0.03242 0.06494 0.15956 0.15983 Eigenvalues --- 0.16002 0.16022 0.22598 0.23402 0.24949 Eigenvalues --- 0.24976 0.25004 0.25430 0.31825 0.35220 Eigenvalues --- 0.35769 0.38626 0.43696 0.45019 0.46076 Eigenvalues --- 0.46094 0.47508 0.51037 0.51573 0.52125 Eigenvalues --- 0.54972 0.55829 0.56205 0.58999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.89344910D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83789 0.40170 -0.23959 Iteration 1 RMS(Cart)= 0.00260863 RMS(Int)= 0.00011234 Iteration 2 RMS(Cart)= 0.00000819 RMS(Int)= 0.00011213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56464 -0.00070 0.00146 -0.00179 -0.00034 2.56430 R2 2.53629 -0.00027 -0.00009 -0.00096 -0.00105 2.53524 R3 2.50804 -0.00003 0.00000 -0.00059 -0.00059 2.50745 R4 2.05893 -0.00025 0.00064 -0.00129 -0.00065 2.05828 R5 2.57754 -0.00116 0.00194 -0.00330 -0.00137 2.57617 R6 2.66039 0.00056 -0.00140 0.00221 0.00081 2.66120 R7 2.58195 -0.00049 0.00131 -0.00247 -0.00116 2.58078 R8 2.65549 -0.00038 0.00053 -0.00139 -0.00086 2.65463 R9 2.61501 -0.00067 0.00174 -0.00265 -0.00091 2.61410 R10 2.61002 0.00066 0.00136 0.00155 0.00291 2.61293 R11 2.53111 0.00010 0.00006 -0.00009 -0.00003 2.53108 R12 2.57546 -0.00030 0.00058 -0.00099 -0.00041 2.57505 R13 2.05380 -0.00026 0.00095 -0.00170 -0.00074 2.05305 R14 4.56100 -0.00011 0.00843 -0.00312 0.00531 4.56631 R15 1.91044 0.00026 0.00004 0.00093 0.00096 1.91140 R16 1.91010 0.00023 0.00014 0.00076 0.00090 1.91100 A1 2.04928 0.00033 -0.00134 0.00221 0.00086 2.05015 A2 2.25390 -0.00034 0.00074 -0.00196 -0.00123 2.25268 A3 2.00044 0.00013 -0.00051 0.00069 0.00019 2.00062 A4 2.02883 0.00021 -0.00023 0.00128 0.00105 2.02988 A5 1.96616 0.00039 -0.00029 0.00135 0.00106 1.96722 A6 2.16088 -0.00013 -0.00034 -0.00011 -0.00045 2.16043 A7 2.22097 0.00034 -0.00025 0.00099 0.00073 2.22171 A8 1.90133 -0.00021 0.00059 -0.00087 -0.00028 1.90105 A9 2.05042 -0.00013 0.00037 -0.00059 -0.00023 2.05019 A10 1.91307 -0.00024 -0.00035 -0.00009 -0.00045 1.91262 A11 2.31960 0.00037 -0.00003 0.00066 0.00062 2.32021 A12 2.08568 -0.00011 0.00086 -0.00090 -0.00003 2.08565 A13 2.06610 0.00003 -0.00011 0.00029 0.00018 2.06628 A14 2.12950 0.00009 -0.00075 0.00067 -0.00008 2.12942 A15 1.77042 0.00051 0.00027 0.00053 0.00079 1.77121 A16 2.05859 -0.00057 -0.00026 -0.00070 -0.00096 2.05763 A17 2.11740 0.00033 -0.00000 0.00070 0.00070 2.11809 A18 2.10720 0.00024 0.00026 0.00000 0.00026 2.10746 A19 1.78137 0.00051 -0.00025 0.00114 0.00089 1.78226 A20 2.07563 0.00030 0.00081 0.00164 0.00245 2.07808 A21 2.41455 -0.00079 -0.00044 -0.00303 -0.00347 2.41108 A22 1.99291 0.00016 -0.00408 0.00229 -0.00221 1.99070 A23 1.99923 0.00012 -0.00377 0.00176 -0.00242 1.99681 A24 1.98214 -0.00025 -0.00270 -0.00206 -0.00537 1.97677 D1 -0.00013 0.00005 0.00120 -0.00062 0.00057 0.00045 D2 -3.13578 -0.00015 -0.00034 -0.00323 -0.00357 -3.13935 D3 -0.00404 0.00000 -0.00049 0.00009 -0.00040 -0.00444 D4 -3.08070 -0.00010 -0.00060 -0.00097 -0.00156 -3.08226 D5 -0.00072 -0.00008 -0.00132 0.00006 -0.00126 -0.00198 D6 3.13485 0.00012 0.00024 0.00270 0.00294 3.13779 D7 0.00597 0.00006 0.00083 0.00103 0.00187 0.00784 D8 -3.13295 -0.00008 -0.00132 0.00058 -0.00074 -3.13369 D9 -0.01008 -0.00002 -0.00033 -0.00150 -0.00184 -0.01191 D10 -3.13818 0.00004 0.00115 0.00046 0.00161 -3.13657 D11 3.12927 0.00010 0.00148 -0.00113 0.00035 3.12962 D12 0.00116 0.00016 0.00297 0.00083 0.00380 0.00496 D13 3.13999 -0.00007 -0.00104 -0.00097 -0.00201 3.13798 D14 -0.13568 -0.00010 -0.00048 -0.00267 -0.00317 -0.13884 D15 0.00074 -0.00019 -0.00294 -0.00136 -0.00430 -0.00356 D16 3.00826 -0.00022 -0.00237 -0.00307 -0.00545 3.00281 D17 0.00873 -0.00002 0.00014 0.00086 0.00100 0.00973 D18 3.08294 0.00008 0.00028 0.00194 0.00222 3.08516 D19 3.13298 -0.00010 -0.00178 -0.00167 -0.00345 3.12953 D20 -0.07600 -0.00000 -0.00164 -0.00059 -0.00223 -0.07822 D21 -0.00252 -0.00005 -0.00153 0.00012 -0.00141 -0.00393 D22 -3.12778 0.00003 0.00027 0.00251 0.00278 -3.12500 D23 -0.42486 0.00000 -0.00617 0.00067 -0.00530 -0.43016 D24 -2.75299 0.00008 0.00831 -0.00047 0.00763 -2.74536 D25 2.78338 -0.00009 -0.00635 -0.00036 -0.00650 2.77689 D26 0.45525 -0.00001 0.00813 -0.00150 0.00643 0.46169 D27 0.00331 -0.00008 -0.00042 -0.00111 -0.00153 0.00178 D28 -3.13854 -0.00001 0.00048 -0.00013 0.00035 -3.13819 D29 -0.00266 0.00017 0.00217 0.00161 0.00379 0.00113 D30 -2.96730 0.00003 0.00128 0.00310 0.00437 -2.96293 D31 3.13919 0.00011 0.00127 0.00064 0.00191 3.14111 D32 0.17455 -0.00004 0.00038 0.00212 0.00250 0.17705 Item Value Threshold Converged? Maximum Force 0.001164 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.010135 0.001800 NO RMS Displacement 0.002610 0.001200 NO Predicted change in Energy=-1.339998D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.947670 0.497577 0.045511 2 6 0 -1.289162 1.684054 0.046927 3 7 0 0.017402 1.915332 0.051250 4 6 0 0.754904 0.768810 0.057086 5 6 0 0.194219 -0.522980 0.049224 6 6 0 -1.207118 -0.621099 0.049383 7 7 0 1.204978 -1.467278 0.064756 8 6 0 2.295791 -0.690121 0.075613 9 7 0 2.116233 0.660649 0.071108 10 7 0 -1.856464 -1.839631 -0.024096 11 1 0 -2.810407 -1.819423 0.311544 12 1 0 -1.322992 -2.619803 0.335605 13 1 0 -1.934619 2.561396 0.045864 14 1 0 3.294495 -1.117679 0.086138 15 11 0 3.455040 2.653342 -0.204031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.356968 0.000000 3 N 2.423132 1.326883 0.000000 4 C 2.716175 2.239638 1.363252 0.000000 5 C 2.372601 2.659215 2.444716 1.408244 0.000000 6 C 1.341592 2.306614 2.816547 2.404461 1.404767 7 N 3.714864 4.018948 3.585048 2.280946 1.383320 8 C 4.406642 4.299933 3.461219 2.122065 2.108374 9 N 4.067254 3.555933 2.445345 1.365691 2.257343 10 N 2.340022 3.569766 4.197237 3.691855 2.438082 11 H 2.486680 3.828650 4.691765 4.413065 3.282888 12 H 3.192560 4.313661 4.737612 3.984711 2.603960 13 H 2.063860 1.089194 2.056165 3.232185 3.747710 14 H 5.485526 5.372258 4.465390 3.163733 3.157015 15 Na 5.822273 4.848706 3.525220 3.303086 4.559179 6 7 8 9 10 6 C 0.000000 7 N 2.556259 0.000000 8 C 3.503687 1.339390 0.000000 9 N 3.562023 2.314844 1.362660 0.000000 10 N 1.382703 3.085282 4.309587 4.694974 0.000000 11 H 2.018724 4.038344 5.234907 5.520901 1.011470 12 H 2.022417 2.791470 4.109363 4.760210 1.011259 13 H 3.264589 5.107606 5.335693 4.474693 4.402276 14 H 4.529068 2.118669 1.086428 2.133302 5.202474 15 Na 5.702797 4.702609 3.549761 2.416388 6.959256 11 12 13 14 15 11 H 0.000000 12 H 1.689257 0.000000 13 H 4.475395 5.225214 0.000000 14 H 6.149234 4.862077 6.393813 0.000000 15 Na 7.715392 7.136305 5.396232 3.785574 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): 2.0576402 0.7693464 0.5611100 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 582.8348078058 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 -1.947670 0.497577 0.045511 2 C 2 1.9255 1.100 -1.289162 1.684054 0.046927 3 N 3 1.8300 1.100 0.017402 1.915332 0.051250 4 C 4 1.9255 1.100 0.754904 0.768810 0.057086 5 C 5 1.9255 1.100 0.194219 -0.522980 0.049224 6 C 6 1.9255 1.100 -1.207118 -0.621099 0.049383 7 N 7 1.8300 1.100 1.204978 -1.467278 0.064756 8 C 8 1.9255 1.100 2.295791 -0.690121 0.075613 9 N 9 1.8300 1.100 2.116233 0.660649 0.071108 10 N 10 1.8300 1.100 -1.856464 -1.839631 -0.024096 11 H 11 1.4430 1.100 -2.810407 -1.819423 0.311544 12 H 12 1.4430 1.100 -1.322992 -2.619803 0.335605 13 H 13 1.4430 1.100 -1.934619 2.561396 0.045864 14 H 14 1.4430 1.100 3.294495 -1.117679 0.086138 15 Na 15 1.4915 1.100 3.455040 2.653342 -0.204031 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 278 RedAO= T EigKep= 2.53D-06 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Initial guess from the checkpoint file: "Ad_Na-N9_CCSD-opt.chk" B after Tr= 0.000521 0.000003 -0.001414 Rot= 1.000000 -0.000107 -0.000125 0.000132 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= 6194907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 911 403. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1418 192. Error on total polarization charges = 0.01525 SCF Done: E(RHF) = -626.000981915 A.U. after 11 cycles NFock= 11 Conv=0.82D-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 0.16622015D+03 Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 6440688519 LASXX= 213501400 LTotXX= 213501400 LenRXX= 429410550 LTotAB= 215909150 MaxLAS= 262000600 LenRXY= 0 NonZer= 642911950 LenScr= 968150016 LnRSAI= 262000600 LnScr1= 394543104 LExtra= 0 Total= 2054104270 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 = 0.7671482420D-01 E2= -0.2172065320D+00 alpha-beta T2 = 0.3742748591D+00 E2= -0.1117725719D+01 beta-beta T2 = 0.7671482420D-01 E2= -0.2172065320D+00 ANorm= 0.1236003442D+01 E2 = -0.1552138783D+01 EUMP2 = -0.62755312069766D+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)= 0.43127941D-01 E3= 0.73780269D-02 EUMP3= -0.62754574267D+03 E4(DQ)= 0.35868289D-02 UMP4(DQ)= -0.62754215584D+03 E4(SDQ)= -0.17383735D-01 UMP4(SDQ)= -0.62756312641D+03 DE(Corr)= -1.5012160 E(Corr)= -627.50219796 NORM(A)= 0.12234161D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5562909 E(CORR)= -627.55727280 Delta=-5.51D-02 NORM(A)= 0.12440773D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5549992 E(CORR)= -627.55598109 Delta= 1.29D-03 NORM(A)= 0.12489724D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5595508 E(CORR)= -627.56053271 Delta=-4.55D-03 NORM(A)= 0.12507191D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601202 E(CORR)= -627.56110215 Delta=-5.69D-04 NORM(A)= 0.12514977D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601932 E(CORR)= -627.56117513 Delta=-7.30D-05 NORM(A)= 0.12516857D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602050 E(CORR)= -627.56118692 Delta=-1.18D-05 NORM(A)= 0.12517021D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602065 E(CORR)= -627.56118843 Delta=-1.51D-06 NORM(A)= 0.12517319D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601990 E(CORR)= -627.56118092 Delta= 7.52D-06 NORM(A)= 0.12517310D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602044 E(CORR)= -627.56118633 Delta=-5.41D-06 NORM(A)= 0.12517341D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602045 E(CORR)= -627.56118643 Delta=-9.82D-08 NORM(A)= 0.12517361D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602064 E(CORR)= -627.56118828 Delta=-1.85D-06 NORM(A)= 0.12517375D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602067 E(CORR)= -627.56118858 Delta=-3.06D-07 NORM(A)= 0.12517385D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602070 E(CORR)= -627.56118887 Delta=-2.81D-07 NORM(A)= 0.12517390D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602070 E(CORR)= -627.56118896 Delta=-9.03D-08 NORM(A)= 0.12517392D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602071 E(CORR)= -627.56118898 Delta=-2.30D-08 NORM(A)= 0.12517393D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5602071 E(CORR)= -627.56118899 Delta=-7.10D-09 NORM(A)= 0.12517393D+01 Wavefunction amplitudes converged. E(Corr)= -627.56118899 Largest amplitude= 2.36D-02 Z-amplitude iterations Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083912 E(Z)= -627.50937313 Delta= 5.18D-02 NORM(A)= 0.12518280D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084042 E(Z)= -627.50938610 Delta=-1.30D-05 NORM(A)= 0.12518552D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084027 E(Z)= -627.50938461 Delta= 1.49D-06 NORM(A)= 0.12526151D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084917 E(Z)= -627.50947360 Delta=-8.90D-05 NORM(A)= 0.12521782D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084406 E(Z)= -627.50942250 Delta= 5.11D-05 NORM(A)= 0.12302869D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058509 E(Z)= -627.50683279 Delta= 2.59D-03 NORM(A)= 0.12302745D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058467 E(Z)= -627.50682861 Delta= 4.18D-06 NORM(A)= 0.12302768D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058472 E(Z)= -627.50682909 Delta=-4.77D-07 NORM(A)= 0.12302744D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058482 E(Z)= -627.50683012 Delta=-1.04D-06 NORM(A)= 0.12302755D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058475 E(Z)= -627.50682940 Delta= 7.25D-07 NORM(A)= 0.12302762D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058478 E(Z)= -627.50682970 Delta=-3.03D-07 NORM(A)= 0.12302765D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058479 E(Z)= -627.50682981 Delta=-1.07D-07 NORM(A)= 0.12302767D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058478 E(Z)= -627.50682976 Delta= 5.12D-08 NORM(A)= 0.12302768D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058479 E(Z)= -627.50682981 Delta=-5.07D-08 NORM(A)= 0.12302768D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058479 E(Z)= -627.50682980 Delta= 6.46D-09 NORM(A)= 0.12302768D+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=2.44D-03 Max=3.67D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.38D-04 Max=1.21D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.45D-04 Max=4.20D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.51D-05 Max=1.82D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.43D-05 Max=5.64D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.74D-06 Max=1.63D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.34D-06 Max=3.91D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.10D-06 Max=2.27D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.91D-07 Max=5.59D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-07 Max=2.63D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.63D-08 Max=9.36D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.20D-08 Max=1.73D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.23D-09 Max=6.82D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.69D-09 Max=3.32D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.43D-10 Max=1.48D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.45D-10 Max=3.84D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.46D-11 Max=2.15D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.48D-11 Max=4.45D-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 0.000360609 0.000418991 0.000014466 2 6 -0.000715556 -0.000260708 -0.000091850 3 7 0.000568003 -0.000782067 0.000003088 4 6 0.000079115 0.001309855 0.000057757 5 6 -0.000144707 -0.001136579 -0.000135343 6 6 0.000128732 0.000062267 -0.000052602 7 7 -0.000430519 0.000632944 0.000065867 8 6 0.000861487 0.000002837 -0.000138846 9 7 -0.000729919 0.000038792 0.000138068 10 7 -0.000038753 0.000076041 0.000202925 11 1 0.000026656 -0.000029376 -0.000015112 12 1 -0.000020035 -0.000004834 -0.000028789 13 1 0.000039650 -0.000026072 0.000020084 14 1 -0.000008276 0.000016674 0.000026510 15 11 0.000023512 -0.000318766 -0.000066223 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309855 RMS 0.000393699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000720415 RMS 0.000188628 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= -1.34D-05 DEPred=-1.34D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 5.3695D-01 6.5322D-02 Trust test= 1.00D+00 RLast= 2.18D-02 DXMaxT set to 3.19D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01295 0.02069 0.02079 0.02124 0.02159 Eigenvalues --- 0.02213 0.02289 0.02329 0.02414 0.02496 Eigenvalues --- 0.02595 0.04074 0.06573 0.15673 0.16000 Eigenvalues --- 0.16007 0.16019 0.19193 0.23500 0.24661 Eigenvalues --- 0.24974 0.25029 0.25656 0.28650 0.35161 Eigenvalues --- 0.35788 0.38342 0.43672 0.45617 0.46086 Eigenvalues --- 0.46590 0.47886 0.49238 0.51366 0.51975 Eigenvalues --- 0.53285 0.55926 0.56459 0.60874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.17055148D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47191 -0.29379 -0.32408 0.14596 Iteration 1 RMS(Cart)= 0.00157668 RMS(Int)= 0.00006603 Iteration 2 RMS(Cart)= 0.00000317 RMS(Int)= 0.00006598 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56430 -0.00051 -0.00098 -0.00033 -0.00130 2.56300 R2 2.53524 0.00004 -0.00060 0.00040 -0.00019 2.53505 R3 2.50745 0.00029 -0.00043 0.00085 0.00042 2.50787 R4 2.05828 -0.00004 -0.00078 0.00044 -0.00034 2.05794 R5 2.57617 -0.00072 -0.00186 -0.00024 -0.00210 2.57407 R6 2.66120 0.00053 0.00120 0.00070 0.00190 2.66309 R7 2.58078 -0.00018 -0.00148 0.00063 -0.00085 2.57993 R8 2.65463 -0.00010 -0.00086 0.00042 -0.00044 2.65419 R9 2.61410 -0.00040 -0.00154 0.00017 -0.00137 2.61272 R10 2.61293 -0.00002 0.00105 -0.00060 0.00046 2.61339 R11 2.53108 0.00018 -0.00010 0.00045 0.00035 2.53143 R12 2.57505 -0.00010 -0.00059 0.00023 -0.00035 2.57470 R13 2.05305 -0.00001 -0.00105 0.00076 -0.00029 2.05276 R14 4.56631 -0.00024 -0.00131 -0.00241 -0.00372 4.56259 R15 1.91140 -0.00004 0.00060 -0.00050 0.00010 1.91150 R16 1.91100 -0.00003 0.00050 -0.00040 0.00010 1.91110 A1 2.05015 0.00013 0.00133 -0.00049 0.00084 2.05098 A2 2.25268 -0.00013 -0.00116 0.00012 -0.00104 2.25163 A3 2.00062 0.00009 0.00040 0.00021 0.00060 2.00123 A4 2.02988 0.00005 0.00077 -0.00033 0.00044 2.03032 A5 1.96722 0.00019 0.00076 0.00024 0.00100 1.96822 A6 2.16043 -0.00002 -0.00006 -0.00007 -0.00013 2.16031 A7 2.22171 0.00018 0.00050 0.00036 0.00087 2.22257 A8 1.90105 -0.00015 -0.00045 -0.00030 -0.00074 1.90031 A9 2.05019 -0.00016 -0.00030 -0.00047 -0.00077 2.04942 A10 1.91262 -0.00013 0.00000 -0.00059 -0.00059 1.91203 A11 2.32021 0.00029 0.00028 0.00103 0.00131 2.32152 A12 2.08565 0.00000 -0.00057 0.00066 0.00009 2.08573 A13 2.06628 -0.00007 0.00023 -0.00062 -0.00038 2.06590 A14 2.12942 0.00007 0.00035 -0.00000 0.00035 2.12977 A15 1.77121 0.00031 0.00016 0.00129 0.00144 1.77266 A16 2.05763 -0.00033 -0.00023 -0.00136 -0.00160 2.05603 A17 2.11809 0.00017 0.00032 0.00059 0.00091 2.11900 A18 2.10746 0.00015 -0.00009 0.00078 0.00069 2.10815 A19 1.78226 0.00030 0.00053 0.00096 0.00148 1.78374 A20 2.07808 0.00030 0.00096 0.00092 0.00188 2.07996 A21 2.41108 -0.00061 -0.00173 -0.00216 -0.00389 2.40719 A22 1.99070 0.00005 0.00092 -0.00033 0.00085 1.99154 A23 1.99681 0.00005 0.00064 -0.00016 0.00073 1.99754 A24 1.97677 -0.00002 -0.00179 0.00104 -0.00039 1.97637 D1 0.00045 -0.00003 -0.00078 -0.00073 -0.00151 -0.00107 D2 -3.13935 0.00003 -0.00132 0.00259 0.00126 -3.13808 D3 -0.00444 0.00000 0.00010 -0.00028 -0.00018 -0.00462 D4 -3.08226 -0.00002 -0.00007 -0.00100 -0.00107 -3.08333 D5 -0.00198 0.00002 0.00049 0.00078 0.00127 -0.00070 D6 3.13779 -0.00004 0.00104 -0.00258 -0.00154 3.13625 D7 0.00784 0.00001 0.00046 0.00014 0.00060 0.00844 D8 -3.13369 -0.00001 0.00103 -0.00087 0.00016 -3.13353 D9 -0.01191 -0.00003 -0.00103 -0.00100 -0.00204 -0.01395 D10 -3.13657 -0.00001 -0.00010 0.00064 0.00054 -3.13603 D11 3.12962 -0.00002 -0.00152 -0.00015 -0.00167 3.12795 D12 0.00496 0.00001 -0.00058 0.00149 0.00091 0.00587 D13 3.13798 0.00003 -0.00013 0.00064 0.00051 3.13849 D14 -0.13884 -0.00009 -0.00171 -0.00118 -0.00289 -0.14173 D15 -0.00356 0.00001 0.00037 -0.00025 0.00012 -0.00344 D16 3.00281 -0.00011 -0.00120 -0.00207 -0.00328 2.99953 D17 0.00973 0.00002 0.00071 0.00105 0.00176 0.01149 D18 3.08516 0.00004 0.00088 0.00177 0.00265 3.08781 D19 3.12953 -0.00002 -0.00050 -0.00109 -0.00160 3.12793 D20 -0.07822 0.00000 -0.00033 -0.00037 -0.00071 -0.07893 D21 -0.00393 -0.00002 0.00051 -0.00202 -0.00151 -0.00544 D22 -3.12500 0.00001 0.00165 0.00000 0.00165 -3.12335 D23 -0.43016 0.00004 -0.00002 0.00062 0.00049 -0.42968 D24 -2.74536 -0.00004 -0.00023 -0.00043 -0.00054 -2.74590 D25 2.77689 0.00002 -0.00016 -0.00014 -0.00041 2.77647 D26 0.46169 -0.00006 -0.00037 -0.00119 -0.00144 0.46025 D27 0.00178 0.00003 -0.00029 0.00205 0.00176 0.00353 D28 -3.13819 -0.00001 -0.00022 0.00068 0.00046 -3.13773 D29 0.00113 -0.00003 -0.00005 -0.00118 -0.00123 -0.00010 D30 -2.96293 -0.00002 0.00159 0.00069 0.00227 -2.96066 D31 3.14111 0.00002 -0.00012 0.00017 0.00006 3.14116 D32 0.17705 0.00002 0.00152 0.00204 0.00355 0.18060 Item Value Threshold Converged? Maximum Force 0.000720 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.007806 0.001800 NO RMS Displacement 0.001576 0.001200 NO Predicted change in Energy=-5.735724D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.947321 0.497505 0.044984 2 6 0 -1.290059 1.683885 0.046349 3 7 0 0.016784 1.914842 0.051856 4 6 0 0.754512 0.769786 0.057523 5 6 0 0.194218 -0.523254 0.047671 6 6 0 -1.206902 -0.621137 0.048475 7 7 0 1.205542 -1.465864 0.064290 8 6 0 2.296710 -0.688890 0.075715 9 7 0 2.115363 0.661457 0.072710 10 7 0 -1.857004 -1.839618 -0.023698 11 1 0 -2.810802 -1.819563 0.312520 12 1 0 -1.323785 -2.620446 0.335098 13 1 0 -1.935556 2.560975 0.046855 14 1 0 3.295541 -1.115745 0.086715 15 11 0 3.457389 2.649211 -0.205180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.356279 0.000000 3 N 2.422107 1.327106 0.000000 4 C 2.715547 2.239636 1.362141 0.000000 5 C 2.372372 2.659801 2.444547 1.409247 0.000000 6 C 1.341490 2.306523 2.815779 2.404557 1.404536 7 N 3.714261 4.018615 3.583639 2.280702 1.382594 8 C 4.406845 4.300678 3.460932 2.122838 2.109192 9 N 4.066086 3.555693 2.444472 1.365241 2.257203 10 N 2.339877 3.569511 4.196756 3.692641 2.438323 11 H 2.487163 3.828532 4.691371 4.413752 3.283399 12 H 3.192896 4.314138 4.737741 3.986231 2.604835 13 H 2.063504 1.089015 2.056489 3.231863 3.748121 14 H 5.485611 5.372828 4.464966 3.164318 3.157653 15 Na 5.822655 4.851121 3.527481 3.302544 4.558152 6 7 8 9 10 6 C 0.000000 7 N 2.556110 0.000000 8 C 3.504373 1.339577 0.000000 9 N 3.561332 2.313729 1.362473 0.000000 10 N 1.382945 3.086522 4.311310 4.695144 0.000000 11 H 2.019514 4.039522 5.236523 5.520876 1.011521 12 H 2.023129 2.793544 4.111712 4.761037 1.011311 13 H 3.264472 5.107077 5.336153 4.474236 4.401860 14 H 4.529690 2.119241 1.086273 2.133415 5.204316 15 Na 5.702204 4.698646 3.545278 2.414420 6.958828 11 12 13 14 15 11 H 0.000000 12 H 1.689125 0.000000 13 H 4.475013 5.225368 0.000000 14 H 6.150916 4.864565 6.394078 0.000000 15 Na 7.715450 7.135882 5.399552 3.779721 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): 2.0592224 0.7692734 0.5612021 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 582.8950094403 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 -1.947321 0.497505 0.044984 2 C 2 1.9255 1.100 -1.290059 1.683885 0.046349 3 N 3 1.8300 1.100 0.016784 1.914842 0.051856 4 C 4 1.9255 1.100 0.754512 0.769786 0.057523 5 C 5 1.9255 1.100 0.194218 -0.523254 0.047671 6 C 6 1.9255 1.100 -1.206902 -0.621137 0.048475 7 N 7 1.8300 1.100 1.205542 -1.465864 0.064290 8 C 8 1.9255 1.100 2.296710 -0.688890 0.075715 9 N 9 1.8300 1.100 2.115363 0.661457 0.072710 10 N 10 1.8300 1.100 -1.857004 -1.839618 -0.023698 11 H 11 1.4430 1.100 -2.810802 -1.819563 0.312520 12 H 12 1.4430 1.100 -1.323785 -2.620446 0.335098 13 H 13 1.4430 1.100 -1.935556 2.560975 0.046855 14 H 14 1.4430 1.100 3.295541 -1.115745 0.086715 15 Na 15 1.4915 1.100 3.457389 2.649211 -0.205180 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 278 RedAO= T EigKep= 2.55D-06 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Initial guess from the checkpoint file: "Ad_Na-N9_CCSD-opt.chk" B after Tr= 0.000199 -0.000306 -0.000288 Rot= 1.000000 0.000060 0.000017 0.000135 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= 6194907. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1401 925. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1424. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 824 441. Error on total polarization charges = 0.01525 SCF Done: E(RHF) = -626.001062049 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 0.16638480D+03 Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 6440688505 LASXX= 213501400 LTotXX= 213501400 LenRXX= 429410550 LTotAB= 215909150 MaxLAS= 262000600 LenRXY= 0 NonZer= 642911950 LenScr= 968150016 LnRSAI= 262000600 LnScr1= 394543104 LExtra= 0 Total= 2054104270 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 = 0.7671442290D-01 E2= -0.2172114404D+00 alpha-beta T2 = 0.3742239366D+00 E2= -0.1117663206D+01 beta-beta T2 = 0.7671442290D-01 E2= -0.2172114404D+00 ANorm= 0.1235982517D+01 E2 = -0.1552086086D+01 EUMP2 = -0.62755314813559D+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)= 0.43128980D-01 E3= 0.73839800D-02 EUMP3= -0.62754576416D+03 E4(DQ)= 0.35907931D-02 UMP4(DQ)= -0.62754217336D+03 E4(SDQ)= -0.17365143D-01 UMP4(SDQ)= -0.62756312930D+03 DE(Corr)= -1.5011570 E(Corr)= -627.50221907 NORM(A)= 0.12233817D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5562238 E(CORR)= -627.55728587 Delta=-5.51D-02 NORM(A)= 0.12440376D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5549290 E(CORR)= -627.55599105 Delta= 1.29D-03 NORM(A)= 0.12489281D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5594785 E(CORR)= -627.56054054 Delta=-4.55D-03 NORM(A)= 0.12506731D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5600476 E(CORR)= -627.56110966 Delta=-5.69D-04 NORM(A)= 0.12514517D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601206 E(CORR)= -627.56118263 Delta=-7.30D-05 NORM(A)= 0.12516399D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601324 E(CORR)= -627.56119443 Delta=-1.18D-05 NORM(A)= 0.12516564D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601339 E(CORR)= -627.56119596 Delta=-1.53D-06 NORM(A)= 0.12516862D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601264 E(CORR)= -627.56118842 Delta= 7.53D-06 NORM(A)= 0.12516853D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601318 E(CORR)= -627.56119385 Delta=-5.42D-06 NORM(A)= 0.12516884D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601319 E(CORR)= -627.56119395 Delta=-9.61D-08 NORM(A)= 0.12516904D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601337 E(CORR)= -627.56119580 Delta=-1.85D-06 NORM(A)= 0.12516919D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601341 E(CORR)= -627.56119610 Delta=-3.07D-07 NORM(A)= 0.12516928D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601343 E(CORR)= -627.56119639 Delta=-2.81D-07 NORM(A)= 0.12516933D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601344 E(CORR)= -627.56119648 Delta=-9.10D-08 NORM(A)= 0.12516936D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601344 E(CORR)= -627.56119650 Delta=-2.20D-08 NORM(A)= 0.12516936D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601345 E(CORR)= -627.56119651 Delta=-7.24D-09 NORM(A)= 0.12516937D+01 Wavefunction amplitudes converged. E(Corr)= -627.56119651 Largest amplitude= 2.37D-02 Z-amplitude iterations Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083263 E(Z)= -627.50938832 Delta= 5.18D-02 NORM(A)= 0.12517928D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083407 E(Z)= -627.50940279 Delta=-1.45D-05 NORM(A)= 0.12518294D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083397 E(Z)= -627.50940175 Delta= 1.04D-06 NORM(A)= 0.12523752D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084043 E(Z)= -627.50946640 Delta=-6.46D-05 NORM(A)= 0.12521492D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083774 E(Z)= -627.50943948 Delta= 2.69D-05 NORM(A)= 0.12302502D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057911 E(Z)= -627.50685320 Delta= 2.59D-03 NORM(A)= 0.12302386D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057869 E(Z)= -627.50684895 Delta= 4.25D-06 NORM(A)= 0.12302401D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057877 E(Z)= -627.50684980 Delta=-8.47D-07 NORM(A)= 0.12302378D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057884 E(Z)= -627.50685047 Delta=-6.68D-07 NORM(A)= 0.12302389D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057878 E(Z)= -627.50684982 Delta= 6.46D-07 NORM(A)= 0.12302396D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057881 E(Z)= -627.50685011 Delta=-2.89D-07 NORM(A)= 0.12302399D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057882 E(Z)= -627.50685020 Delta=-9.13D-08 NORM(A)= 0.12302401D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057881 E(Z)= -627.50685016 Delta= 4.08D-08 NORM(A)= 0.12302401D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057882 E(Z)= -627.50685021 Delta=-4.74D-08 NORM(A)= 0.12302402D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057882 E(Z)= -627.50685020 Delta= 7.19D-09 NORM(A)= 0.12302401D+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=2.44D-03 Max=3.70D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.38D-04 Max=1.20D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.45D-04 Max=4.21D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.50D-05 Max=1.81D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.42D-05 Max=5.63D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.74D-06 Max=1.63D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.34D-06 Max=3.91D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.10D-06 Max=2.26D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.90D-07 Max=5.54D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-07 Max=2.64D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.62D-08 Max=9.28D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.20D-08 Max=1.73D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.24D-09 Max=6.83D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.69D-09 Max=3.34D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.46D-10 Max=1.49D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.45D-10 Max=3.82D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.48D-11 Max=2.14D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.49D-11 Max=4.42D-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 -0.000081949 0.000224768 -0.000083947 2 6 -0.000224610 -0.000268733 0.000141104 3 7 0.000252404 0.000128202 -0.000043094 4 6 -0.000136092 -0.000016685 -0.000023505 5 6 0.000136091 -0.000191691 -0.000009499 6 6 0.000016602 -0.000317675 0.000095339 7 7 -0.000047453 -0.000118605 -0.000120089 8 6 0.000007655 0.000142331 0.000054644 9 7 -0.000103504 0.000406497 0.000030436 10 7 -0.000007538 0.000030157 0.000132269 11 1 0.000097878 0.000064903 -0.000029375 12 1 0.000006749 0.000093759 -0.000034030 13 1 0.000005193 0.000072025 -0.000072410 14 1 0.000033778 -0.000032131 0.000023882 15 11 0.000044796 -0.000217123 -0.000061725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406497 RMS 0.000134499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388957 RMS 0.000090188 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= -7.52D-06 DEPred=-5.74D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 5.3695D-01 3.5926D-02 Trust test= 1.31D+00 RLast= 1.20D-02 DXMaxT set to 3.19D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01246 0.02045 0.02080 0.02114 0.02155 Eigenvalues --- 0.02286 0.02300 0.02357 0.02463 0.02501 Eigenvalues --- 0.02551 0.04231 0.06104 0.13368 0.16000 Eigenvalues --- 0.16009 0.16041 0.16437 0.23603 0.24638 Eigenvalues --- 0.24974 0.25059 0.25836 0.33678 0.35400 Eigenvalues --- 0.36208 0.38017 0.43774 0.45441 0.46089 Eigenvalues --- 0.46862 0.48027 0.49940 0.51554 0.52331 Eigenvalues --- 0.55671 0.55990 0.56755 0.63687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-4.63469019D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01073 0.44582 -0.34660 -0.23239 0.12244 Iteration 1 RMS(Cart)= 0.00097034 RMS(Int)= 0.00005735 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00005734 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56300 -0.00009 -0.00089 0.00035 -0.00054 2.56245 R2 2.53505 0.00019 -0.00049 0.00060 0.00011 2.53516 R3 2.50787 0.00019 -0.00032 0.00055 0.00023 2.50810 R4 2.05794 0.00006 -0.00065 0.00057 -0.00008 2.05786 R5 2.57407 -0.00003 -0.00165 0.00091 -0.00074 2.57333 R6 2.66309 0.00015 0.00109 -0.00034 0.00075 2.66384 R7 2.57993 0.00000 -0.00126 0.00094 -0.00032 2.57961 R8 2.65419 0.00002 -0.00071 0.00052 -0.00019 2.65399 R9 2.61272 -0.00005 -0.00134 0.00079 -0.00055 2.61217 R10 2.61339 -0.00021 0.00081 -0.00079 0.00002 2.61341 R11 2.53143 0.00004 -0.00006 0.00017 0.00011 2.53155 R12 2.57470 0.00002 -0.00050 0.00036 -0.00014 2.57456 R13 2.05276 0.00004 -0.00087 0.00075 -0.00012 2.05264 R14 4.56259 -0.00015 -0.00147 -0.00086 -0.00233 4.56026 R15 1.91150 -0.00011 0.00048 -0.00051 -0.00003 1.91147 R16 1.91110 -0.00009 0.00039 -0.00042 -0.00002 1.91108 A1 2.05098 -0.00000 0.00112 -0.00074 0.00038 2.05137 A2 2.25163 0.00004 -0.00099 0.00064 -0.00036 2.25128 A3 2.00123 0.00003 0.00035 0.00002 0.00037 2.00160 A4 2.03032 -0.00007 0.00065 -0.00066 -0.00001 2.03031 A5 1.96822 -0.00007 0.00067 -0.00046 0.00021 1.96843 A6 2.16031 0.00009 -0.00005 0.00020 0.00015 2.16045 A7 2.22257 -0.00005 0.00047 -0.00030 0.00017 2.22275 A8 1.90031 -0.00004 -0.00042 0.00011 -0.00032 1.89999 A9 2.04942 -0.00007 -0.00029 -0.00007 -0.00036 2.04905 A10 1.91203 0.00007 -0.00003 -0.00002 -0.00005 1.91197 A11 2.32152 0.00000 0.00030 0.00010 0.00040 2.32192 A12 2.08573 0.00001 -0.00047 0.00044 -0.00003 2.08570 A13 2.06590 -0.00004 0.00016 -0.00030 -0.00013 2.06576 A14 2.12977 0.00003 0.00033 -0.00017 0.00016 2.12993 A15 1.77266 -0.00009 0.00022 0.00006 0.00028 1.77294 A16 2.05603 0.00011 -0.00030 -0.00001 -0.00031 2.05572 A17 2.11900 -0.00008 0.00033 -0.00019 0.00013 2.11914 A18 2.10815 -0.00003 -0.00002 0.00021 0.00018 2.10833 A19 1.78374 -0.00004 0.00053 -0.00013 0.00040 1.78415 A20 2.07996 0.00039 0.00083 0.00062 0.00144 2.08140 A21 2.40719 -0.00035 -0.00152 -0.00057 -0.00209 2.40509 A22 1.99154 -0.00007 0.00091 -0.00099 0.00014 1.99168 A23 1.99754 -0.00003 0.00065 -0.00063 0.00023 1.99777 A24 1.97637 0.00008 -0.00138 0.00115 0.00008 1.97645 D1 -0.00107 0.00004 -0.00048 0.00083 0.00035 -0.00072 D2 -3.13808 -0.00005 -0.00139 0.00057 -0.00082 -3.13890 D3 -0.00462 -0.00002 0.00006 -0.00069 -0.00062 -0.00524 D4 -3.08333 -0.00001 -0.00031 -0.00024 -0.00055 -3.08388 D5 -0.00070 -0.00003 0.00021 -0.00053 -0.00032 -0.00102 D6 3.13625 0.00005 0.00113 -0.00027 0.00087 3.13712 D7 0.00844 0.00002 0.00046 0.00014 0.00060 0.00904 D8 -3.13353 0.00002 0.00054 0.00021 0.00075 -3.13278 D9 -0.01395 -0.00001 -0.00082 -0.00010 -0.00091 -0.01487 D10 -3.13603 -0.00002 0.00010 -0.00031 -0.00021 -3.13625 D11 3.12795 -0.00001 -0.00088 -0.00015 -0.00103 3.12692 D12 0.00587 -0.00002 0.00003 -0.00037 -0.00034 0.00554 D13 3.13849 -0.00001 -0.00032 0.00004 -0.00028 3.13821 D14 -0.14173 -0.00008 -0.00140 -0.00049 -0.00190 -0.14363 D15 -0.00344 -0.00001 -0.00025 0.00010 -0.00015 -0.00359 D16 2.99953 -0.00008 -0.00134 -0.00043 -0.00177 2.99776 D17 0.01149 0.00002 0.00051 0.00038 0.00089 0.01238 D18 3.08781 -0.00001 0.00090 -0.00010 0.00080 3.08861 D19 3.12793 0.00003 -0.00067 0.00065 -0.00002 3.12791 D20 -0.07893 0.00001 -0.00028 0.00018 -0.00011 -0.07904 D21 -0.00544 0.00004 0.00020 0.00046 0.00066 -0.00478 D22 -3.12335 0.00003 0.00132 0.00020 0.00152 -3.12182 D23 -0.42968 -0.00001 0.00030 -0.00023 -0.00003 -0.42970 D24 -2.74590 -0.00002 -0.00035 -0.00028 -0.00053 -2.74643 D25 2.77647 0.00001 -0.00005 0.00021 0.00006 2.77653 D26 0.46025 -0.00000 -0.00071 0.00016 -0.00045 0.45980 D27 0.00353 -0.00005 -0.00040 -0.00043 -0.00084 0.00270 D28 -3.13773 -0.00003 -0.00011 -0.00016 -0.00027 -3.13799 D29 -0.00010 0.00004 0.00043 0.00022 0.00065 0.00055 D30 -2.96066 0.00002 0.00147 0.00073 0.00220 -2.95847 D31 3.14116 0.00002 0.00014 -0.00006 0.00008 3.14125 D32 0.18060 -0.00000 0.00118 0.00046 0.00163 0.18223 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.004923 0.001800 NO RMS Displacement 0.000970 0.001200 YES Predicted change in Energy=-1.732598D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.947249 0.497422 0.045081 2 6 0 -1.290592 1.683810 0.046872 3 7 0 0.016363 1.914835 0.052243 4 6 0 0.754163 0.770291 0.057640 5 6 0 0.194228 -0.523332 0.046959 6 6 0 -1.206785 -0.621264 0.048330 7 7 0 1.205760 -1.465298 0.063230 8 6 0 2.296832 -0.688110 0.076160 9 7 0 2.114847 0.662075 0.073442 10 7 0 -1.857070 -1.839676 -0.023617 11 1 0 -2.810740 -1.819640 0.312919 12 1 0 -1.323822 -2.620781 0.334499 13 1 0 -1.936083 2.560850 0.046750 14 1 0 3.295727 -1.114643 0.087594 15 11 0 3.459052 2.646606 -0.206220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.355992 0.000000 3 N 2.421751 1.327227 0.000000 4 C 2.715187 2.239566 1.361749 0.000000 5 C 2.372312 2.660107 2.444652 1.409646 0.000000 6 C 1.341550 2.306597 2.815654 2.404543 1.404432 7 N 3.714036 4.018572 3.583307 2.280752 1.382303 8 C 4.406662 4.300753 3.460699 2.122994 2.109253 9 N 4.065530 3.555512 2.444073 1.365072 2.257138 10 N 2.339846 3.569428 4.196648 3.692840 2.438353 11 H 2.487194 3.828288 4.691137 4.413779 3.283441 12 H 3.193058 4.314318 4.737887 3.986733 2.605081 13 H 2.063458 1.088971 2.056552 3.231662 3.748387 14 H 5.485377 5.372832 4.464663 3.164399 3.157625 15 Na 5.823249 4.852850 3.529079 3.302515 4.557596 6 7 8 9 10 6 C 0.000000 7 N 2.555972 0.000000 8 C 3.504366 1.339637 0.000000 9 N 3.561016 2.313496 1.362397 0.000000 10 N 1.382958 3.086848 4.311724 4.695136 0.000000 11 H 2.019600 4.039824 5.236766 5.520659 1.011506 12 H 2.023279 2.794193 4.112310 4.761275 1.011300 13 H 3.264617 5.106987 5.336119 4.473934 4.401797 14 H 4.529634 2.119320 1.086210 2.133402 5.204744 15 Na 5.702088 4.696561 3.542714 2.413184 6.958536 11 12 13 14 15 11 H 0.000000 12 H 1.689148 0.000000 13 H 4.474881 5.225606 0.000000 14 H 6.151158 4.865146 6.393962 0.000000 15 Na 7.715384 7.135378 5.401742 3.776241 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): 2.0600840 0.7692115 0.5612441 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 582.9230683124 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 -1.947249 0.497422 0.045081 2 C 2 1.9255 1.100 -1.290592 1.683810 0.046872 3 N 3 1.8300 1.100 0.016363 1.914835 0.052243 4 C 4 1.9255 1.100 0.754163 0.770291 0.057640 5 C 5 1.9255 1.100 0.194228 -0.523332 0.046959 6 C 6 1.9255 1.100 -1.206785 -0.621264 0.048330 7 N 7 1.8300 1.100 1.205760 -1.465298 0.063230 8 C 8 1.9255 1.100 2.296832 -0.688110 0.076160 9 N 9 1.8300 1.100 2.114847 0.662075 0.073442 10 N 10 1.8300 1.100 -1.857070 -1.839676 -0.023617 11 H 11 1.4430 1.100 -2.810740 -1.819640 0.312919 12 H 12 1.4430 1.100 -1.323822 -2.620781 0.334499 13 H 13 1.4430 1.100 -1.936083 2.560850 0.046750 14 H 14 1.4430 1.100 3.295727 -1.114643 0.087594 15 Na 15 1.4915 1.100 3.459052 2.646606 -0.206220 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 278 RedAO= T EigKep= 2.56D-06 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Initial guess from the checkpoint file: "Ad_Na-N9_CCSD-opt.chk" B after Tr= 0.000092 -0.000193 -0.000102 Rot= 1.000000 -0.000001 -0.000049 0.000091 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= 6194907. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1436. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 802 151. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1436. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 1096 752. Error on total polarization charges = 0.01525 SCF Done: E(RHF) = -626.001089345 A.U. after 11 cycles NFock= 11 Conv=0.29D-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 0.16595668D+03 Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 6440688491 LASXX= 213501400 LTotXX= 213501400 LenRXX= 429410550 LTotAB= 215909150 MaxLAS= 262000600 LenRXY= 0 NonZer= 642911950 LenScr= 968150016 LnRSAI= 262000600 LnScr1= 394543104 LExtra= 0 Total= 2054104270 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 = 0.7671414609D-01 E2= -0.2172136347D+00 alpha-beta T2 = 0.3742044772D+00 E2= -0.1117641073D+01 beta-beta T2 = 0.7671414609D-01 E2= -0.2172136347D+00 ANorm= 0.1235974421D+01 E2 = -0.1552068342D+01 EUMP2 = -0.62755315768758D+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)= 0.43129557D-01 E3= 0.73867373D-02 EUMP3= -0.62754577095D+03 E4(DQ)= 0.35928874D-02 UMP4(DQ)= -0.62754217806D+03 E4(SDQ)= -0.17358663D-01 UMP4(SDQ)= -0.62756312961D+03 DE(Corr)= -1.5011361 E(Corr)= -627.50222548 NORM(A)= 0.12233689D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5562006 E(CORR)= -627.55728992 Delta=-5.51D-02 NORM(A)= 0.12440228D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5549042 E(CORR)= -627.55599357 Delta= 1.30D-03 NORM(A)= 0.12489118D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5594531 E(CORR)= -627.56054240 Delta=-4.55D-03 NORM(A)= 0.12506564D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5600221 E(CORR)= -627.56111143 Delta=-5.69D-04 NORM(A)= 0.12514351D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5600950 E(CORR)= -627.56118439 Delta=-7.30D-05 NORM(A)= 0.12516233D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601069 E(CORR)= -627.56119620 Delta=-1.18D-05 NORM(A)= 0.12516399D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601084 E(CORR)= -627.56119773 Delta=-1.53D-06 NORM(A)= 0.12516697D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601009 E(CORR)= -627.56119020 Delta= 7.53D-06 NORM(A)= 0.12516688D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601063 E(CORR)= -627.56119562 Delta=-5.43D-06 NORM(A)= 0.12516719D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601064 E(CORR)= -627.56119572 Delta=-9.62D-08 NORM(A)= 0.12516739D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601082 E(CORR)= -627.56119757 Delta=-1.85D-06 NORM(A)= 0.12516754D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601085 E(CORR)= -627.56119788 Delta=-3.08D-07 NORM(A)= 0.12516764D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601088 E(CORR)= -627.56119816 Delta=-2.81D-07 NORM(A)= 0.12516768D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601089 E(CORR)= -627.56119825 Delta=-9.09D-08 NORM(A)= 0.12516771D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601089 E(CORR)= -627.56119828 Delta=-2.28D-08 NORM(A)= 0.12516772D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601089 E(CORR)= -627.56119828 Delta=-6.76D-09 NORM(A)= 0.12516772D+01 Wavefunction amplitudes converged. E(Corr)= -627.56119828 Largest amplitude= 2.37D-02 Z-amplitude iterations Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083033 E(Z)= -627.50939260 Delta= 5.18D-02 NORM(A)= 0.12517967D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083207 E(Z)= -627.50941004 Delta=-1.74D-05 NORM(A)= 0.12519364D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083289 E(Z)= -627.50941823 Delta=-8.19D-06 NORM(A)= 0.12529834D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084526 E(Z)= -627.50954197 Delta=-1.24D-04 NORM(A)= 0.12520831D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083488 E(Z)= -627.50943817 Delta= 1.04D-04 NORM(A)= 0.12302366D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057699 E(Z)= -627.50685923 Delta= 2.58D-03 NORM(A)= 0.12302253D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057655 E(Z)= -627.50685482 Delta= 4.41D-06 NORM(A)= 0.12302253D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057665 E(Z)= -627.50685585 Delta=-1.04D-06 NORM(A)= 0.12302241D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057673 E(Z)= -627.50685664 Delta=-7.86D-07 NORM(A)= 0.12302253D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057665 E(Z)= -627.50685583 Delta= 8.05D-07 NORM(A)= 0.12302262D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057669 E(Z)= -627.50685628 Delta=-4.42D-07 NORM(A)= 0.12302264D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057669 E(Z)= -627.50685628 Delta=-7.07D-09 NORM(A)= 0.12302265D+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=2.44D-03 Max=3.71D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.38D-04 Max=1.20D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.45D-04 Max=4.22D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.50D-05 Max=1.81D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.42D-05 Max=5.61D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.74D-06 Max=1.63D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.34D-06 Max=3.91D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.10D-06 Max=2.26D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.90D-07 Max=5.52D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-07 Max=2.64D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.62D-08 Max=9.25D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.20D-08 Max=1.73D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.24D-09 Max=6.82D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.69D-09 Max=3.34D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.46D-10 Max=1.50D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.45D-10 Max=3.81D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.48D-11 Max=2.14D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.49D-11 Max=4.40D-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 -0.000235407 0.000093656 -0.000038925 2 6 -0.000020539 -0.000236370 0.000018019 3 7 0.000107419 0.000392054 -0.000009404 4 6 -0.000195591 -0.000471798 -0.000009068 5 6 0.000143191 0.000188978 -0.000049930 6 6 -0.000019163 -0.000337018 0.000084971 7 7 0.000100844 -0.000304992 0.000001815 8 6 -0.000175468 0.000131918 -0.000052557 9 7 0.000090844 0.000459694 0.000072095 10 7 -0.000010167 0.000024376 0.000096286 11 1 0.000094775 0.000071011 -0.000022606 12 1 0.000015480 0.000103986 -0.000023000 13 1 -0.000018636 0.000083784 -0.000026797 14 1 0.000064654 -0.000046669 0.000016526 15 11 0.000057763 -0.000152612 -0.000057423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471798 RMS 0.000162488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000373222 RMS 0.000092187 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= -1.78D-06 DEPred=-1.73D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.39D-03 DXNew= 5.3695D-01 1.9172D-02 Trust test= 1.03D+00 RLast= 6.39D-03 DXMaxT set to 3.19D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01172 0.01956 0.02081 0.02097 0.02157 Eigenvalues --- 0.02279 0.02296 0.02337 0.02395 0.02489 Eigenvalues --- 0.02859 0.04622 0.05667 0.11577 0.16000 Eigenvalues --- 0.16001 0.16033 0.16284 0.23668 0.24747 Eigenvalues --- 0.25050 0.25103 0.25875 0.34376 0.35457 Eigenvalues --- 0.36293 0.39061 0.43932 0.45285 0.46094 Eigenvalues --- 0.46410 0.47616 0.51045 0.51691 0.52959 Eigenvalues --- 0.55729 0.56032 0.58409 0.63441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-3.08846745D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.80314 -0.58707 -0.13807 -0.07424 -0.00062 RFO-DIIS coefs: -0.00314 Iteration 1 RMS(Cart)= 0.00142843 RMS(Int)= 0.00000429 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000368 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56245 0.00005 -0.00072 0.00033 -0.00038 2.56207 R2 2.53516 0.00017 -0.00004 0.00029 0.00024 2.53540 R3 2.50810 0.00014 0.00022 0.00012 0.00033 2.50843 R4 2.05786 0.00008 -0.00019 0.00025 0.00006 2.05792 R5 2.57333 0.00020 -0.00113 0.00075 -0.00039 2.57295 R6 2.66384 -0.00003 0.00106 -0.00050 0.00056 2.66441 R7 2.57961 0.00011 -0.00052 0.00040 -0.00012 2.57949 R8 2.65399 0.00008 -0.00032 0.00024 -0.00008 2.65391 R9 2.61217 0.00012 -0.00079 0.00050 -0.00029 2.61188 R10 2.61341 -0.00022 0.00040 -0.00046 -0.00006 2.61335 R11 2.53155 0.00001 0.00016 -0.00006 0.00011 2.53165 R12 2.57456 0.00007 -0.00022 0.00017 -0.00004 2.57451 R13 2.05264 0.00008 -0.00021 0.00025 0.00004 2.05268 R14 4.56026 -0.00009 -0.00206 -0.00035 -0.00241 4.55785 R15 1.91147 -0.00010 0.00009 -0.00019 -0.00010 1.91137 R16 1.91108 -0.00009 0.00009 -0.00018 -0.00009 1.91099 A1 2.05137 -0.00008 0.00055 -0.00042 0.00012 2.05149 A2 2.25128 0.00010 -0.00061 0.00059 -0.00002 2.25125 A3 2.00160 -0.00001 0.00044 -0.00012 0.00032 2.00192 A4 2.03031 -0.00009 0.00017 -0.00047 -0.00030 2.03001 A5 1.96843 -0.00013 0.00047 -0.00058 -0.00011 1.96832 A6 2.16045 0.00009 0.00005 0.00025 0.00029 2.16074 A7 2.22275 -0.00010 0.00038 -0.00048 -0.00010 2.22264 A8 1.89999 0.00002 -0.00043 0.00024 -0.00019 1.89980 A9 2.04905 -0.00002 -0.00047 0.00011 -0.00036 2.04870 A10 1.91197 0.00008 -0.00021 0.00032 0.00011 1.91209 A11 2.32192 -0.00007 0.00065 -0.00043 0.00022 2.32214 A12 2.08570 0.00003 -0.00000 0.00006 0.00006 2.08577 A13 2.06576 -0.00005 -0.00017 -0.00009 -0.00027 2.06550 A14 2.12993 0.00002 0.00018 0.00001 0.00019 2.13012 A15 1.77294 -0.00015 0.00060 -0.00070 -0.00010 1.77283 A16 2.05572 0.00017 -0.00067 0.00081 0.00014 2.05585 A17 2.11914 -0.00011 0.00036 -0.00054 -0.00019 2.11895 A18 2.10833 -0.00006 0.00031 -0.00027 0.00005 2.10838 A19 1.78415 -0.00012 0.00071 -0.00066 0.00004 1.78419 A20 2.08140 0.00037 0.00179 0.00070 0.00248 2.08388 A21 2.40509 -0.00026 -0.00283 -0.00014 -0.00296 2.40213 A22 1.99168 -0.00008 0.00003 -0.00051 -0.00049 1.99119 A23 1.99777 -0.00006 0.00007 -0.00039 -0.00033 1.99744 A24 1.97645 0.00009 -0.00054 0.00055 0.00000 1.97646 D1 -0.00072 0.00001 -0.00001 0.00029 0.00028 -0.00044 D2 -3.13890 -0.00001 -0.00066 0.00005 -0.00061 -3.13951 D3 -0.00524 -0.00001 -0.00058 -0.00030 -0.00088 -0.00613 D4 -3.08388 0.00000 -0.00078 0.00014 -0.00064 -3.08453 D5 -0.00102 -0.00000 -0.00008 -0.00004 -0.00012 -0.00114 D6 3.13712 0.00001 0.00058 0.00021 0.00078 3.13790 D7 0.00904 0.00001 0.00078 -0.00018 0.00060 0.00964 D8 -3.13278 0.00000 0.00060 -0.00023 0.00037 -3.13240 D9 -0.01487 -0.00001 -0.00135 0.00014 -0.00120 -0.01607 D10 -3.13625 -0.00001 0.00007 0.00002 0.00009 -3.13616 D11 3.12692 -0.00001 -0.00120 0.00019 -0.00101 3.12591 D12 0.00554 -0.00000 0.00022 0.00006 0.00028 0.00582 D13 3.13821 0.00001 -0.00027 0.00018 -0.00009 3.13812 D14 -0.14363 -0.00006 -0.00244 -0.00040 -0.00285 -0.14648 D15 -0.00359 0.00001 -0.00042 0.00013 -0.00029 -0.00387 D16 2.99776 -0.00007 -0.00259 -0.00045 -0.00305 2.99471 D17 0.01238 0.00002 0.00120 0.00011 0.00131 0.01368 D18 3.08861 -0.00000 0.00139 -0.00035 0.00104 3.08966 D19 3.12791 0.00001 -0.00065 0.00028 -0.00037 3.12755 D20 -0.07904 -0.00000 -0.00045 -0.00018 -0.00063 -0.07967 D21 -0.00478 0.00000 0.00009 -0.00023 -0.00013 -0.00491 D22 -3.12182 0.00000 0.00184 -0.00039 0.00145 -3.12037 D23 -0.42970 -0.00001 -0.00050 -0.00023 -0.00073 -0.43043 D24 -2.74643 -0.00001 0.00025 -0.00013 0.00012 -2.74631 D25 2.77653 0.00000 -0.00071 0.00022 -0.00048 2.77605 D26 0.45980 0.00001 0.00005 0.00032 0.00037 0.46017 D27 0.00270 0.00000 -0.00041 0.00034 -0.00006 0.00264 D28 -3.13799 -0.00001 -0.00009 0.00017 0.00008 -3.13791 D29 0.00055 -0.00000 0.00054 -0.00031 0.00023 0.00078 D30 -2.95847 -0.00000 0.00264 0.00034 0.00296 -2.95550 D31 3.14125 0.00001 0.00023 -0.00014 0.00009 3.14133 D32 0.18223 0.00001 0.00232 0.00051 0.00283 0.18506 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.006676 0.001800 NO RMS Displacement 0.001428 0.001200 NO Predicted change in Energy=-1.463767D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.947549 0.497084 0.044865 2 6 0 -1.291433 1.683536 0.047482 3 7 0 0.015613 1.915047 0.053232 4 6 0 0.753574 0.770847 0.058230 5 6 0 0.194216 -0.523338 0.046112 6 6 0 -1.206736 -0.621526 0.047915 7 7 0 1.206018 -1.464787 0.062460 8 6 0 2.296720 -0.687005 0.076677 9 7 0 2.114222 0.663089 0.074664 10 7 0 -1.857034 -1.839891 -0.024099 11 1 0 -2.810351 -1.819551 0.313254 12 1 0 -1.323568 -2.620786 0.334018 13 1 0 -1.936986 2.560568 0.046884 14 1 0 3.295769 -1.113218 0.088453 15 11 0 3.462155 2.643073 -0.208264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.355789 0.000000 3 N 2.421713 1.327404 0.000000 4 C 2.714993 2.239457 1.361545 0.000000 5 C 2.372429 2.660347 2.444927 1.409943 0.000000 6 C 1.341678 2.306618 2.815736 2.404500 1.404390 7 N 3.714058 4.018635 3.583354 2.280960 1.382149 8 C 4.406461 4.300600 3.460444 2.122963 2.109086 9 N 4.065271 3.555354 2.443771 1.365008 2.257177 10 N 2.339744 3.569253 4.196707 3.692967 2.438416 11 H 2.486616 3.827449 4.690513 4.413248 3.283133 12 H 3.192815 4.313968 4.737724 3.986696 2.604966 13 H 2.063513 1.089002 2.056546 3.231462 3.748667 14 H 5.485193 5.372702 4.464420 3.164391 3.157432 15 Na 5.825310 4.856204 3.532287 3.303432 4.557443 6 7 8 9 10 6 C 0.000000 7 N 2.555911 0.000000 8 C 3.504186 1.339693 0.000000 9 N 3.560859 2.313620 1.362374 0.000000 10 N 1.382927 3.087148 4.311957 4.695268 0.000000 11 H 2.019221 4.039800 5.236488 5.520132 1.011452 12 H 2.023004 2.794438 4.112447 4.761250 1.011251 13 H 3.264811 5.107074 5.335906 4.473644 4.401758 14 H 4.529454 2.119276 1.086229 2.133427 5.205007 15 Na 5.702787 4.694460 3.539612 2.411910 6.958783 11 12 13 14 15 11 H 0.000000 12 H 1.689063 0.000000 13 H 4.474278 5.225434 0.000000 14 H 6.150947 4.865320 6.393759 0.000000 15 Na 7.715655 7.134804 5.405796 3.771664 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): 2.0611702 0.7689388 0.5612042 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 582.9275647872 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 -1.947549 0.497084 0.044865 2 C 2 1.9255 1.100 -1.291433 1.683536 0.047482 3 N 3 1.8300 1.100 0.015613 1.915047 0.053232 4 C 4 1.9255 1.100 0.753574 0.770847 0.058230 5 C 5 1.9255 1.100 0.194216 -0.523338 0.046112 6 C 6 1.9255 1.100 -1.206736 -0.621526 0.047915 7 N 7 1.8300 1.100 1.206018 -1.464787 0.062460 8 C 8 1.9255 1.100 2.296720 -0.687005 0.076677 9 N 9 1.8300 1.100 2.114222 0.663089 0.074664 10 N 10 1.8300 1.100 -1.857034 -1.839891 -0.024099 11 H 11 1.4430 1.100 -2.810351 -1.819551 0.313254 12 H 12 1.4430 1.100 -1.323568 -2.620786 0.334018 13 H 13 1.4430 1.100 -1.936986 2.560568 0.046884 14 H 14 1.4430 1.100 3.295769 -1.113218 0.088453 15 Na 15 1.4915 1.100 3.462155 2.643073 -0.208264 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 278 RedAO= T EigKep= 2.57D-06 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Initial guess from the checkpoint file: "Ad_Na-N9_CCSD-opt.chk" B after Tr= 0.000179 -0.000307 -0.000197 Rot= 1.000000 0.000028 -0.000052 0.000133 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= 6169068. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 1.48D-15 for 1319 855. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 584 321. Error on total polarization charges = 0.01525 SCF Done: E(RHF) = -626.001090102 A.U. after 11 cycles NFock= 11 Conv=0.26D-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 0.16558424D+03 Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 6440688491 LASXX= 213501400 LTotXX= 213501400 LenRXX= 429410550 LTotAB= 215909150 MaxLAS= 262000600 LenRXY= 0 NonZer= 642911950 LenScr= 968150016 LnRSAI= 262000600 LnScr1= 394543104 LExtra= 0 Total= 2054104270 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 = 0.7671627670D-01 E2= -0.2172166386D+00 alpha-beta T2 = 0.3742060729D+00 E2= -0.1117641648D+01 beta-beta T2 = 0.7671627670D-01 E2= -0.2172166386D+00 ANorm= 0.1235976790D+01 E2 = -0.1552074925D+01 EUMP2 = -0.62755316502645D+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)= 0.43132463D-01 E3= 0.73908211D-02 EUMP3= -0.62754577421D+03 E4(DQ)= 0.35951214D-02 UMP4(DQ)= -0.62754217908D+03 E4(SDQ)= -0.17356751D-01 UMP4(SDQ)= -0.62756313096D+03 DE(Corr)= -1.5011357 E(Corr)= -627.50222582 NORM(A)= 0.12233680D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5562031 E(CORR)= -627.55729317 Delta=-5.51D-02 NORM(A)= 0.12440222D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5549050 E(CORR)= -627.55599512 Delta= 1.30D-03 NORM(A)= 0.12489114D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5594541 E(CORR)= -627.56054417 Delta=-4.55D-03 NORM(A)= 0.12506562D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5600232 E(CORR)= -627.56111330 Delta=-5.69D-04 NORM(A)= 0.12514352D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5600962 E(CORR)= -627.56118627 Delta=-7.30D-05 NORM(A)= 0.12516236D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601080 E(CORR)= -627.56119810 Delta=-1.18D-05 NORM(A)= 0.12516403D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601095 E(CORR)= -627.56119963 Delta=-1.53D-06 NORM(A)= 0.12516701D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601020 E(CORR)= -627.56119209 Delta= 7.54D-06 NORM(A)= 0.12516692D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601074 E(CORR)= -627.56119752 Delta=-5.43D-06 NORM(A)= 0.12516723D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601075 E(CORR)= -627.56119762 Delta=-9.68D-08 NORM(A)= 0.12516743D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601094 E(CORR)= -627.56119947 Delta=-1.85D-06 NORM(A)= 0.12516758D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601097 E(CORR)= -627.56119978 Delta=-3.08D-07 NORM(A)= 0.12516767D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601100 E(CORR)= -627.56120006 Delta=-2.81D-07 NORM(A)= 0.12516772D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601101 E(CORR)= -627.56120015 Delta=-9.10D-08 NORM(A)= 0.12516775D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601101 E(CORR)= -627.56120018 Delta=-2.26D-08 NORM(A)= 0.12516775D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601101 E(CORR)= -627.56120018 Delta=-6.77D-09 NORM(A)= 0.12516776D+01 Wavefunction amplitudes converged. E(Corr)= -627.56120018 Largest amplitude= 2.37D-02 Z-amplitude iterations Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083022 E(Z)= -627.50939228 Delta= 5.18D-02 NORM(A)= 0.12517942D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083192 E(Z)= -627.50940930 Delta=-1.70D-05 NORM(A)= 0.12518463D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083189 E(Z)= -627.50940896 Delta= 3.36D-07 NORM(A)= 0.12542025D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5085901 E(Z)= -627.50968018 Delta=-2.71D-04 NORM(A)= 0.12521162D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083514 E(Z)= -627.50944150 Delta= 2.39D-04 NORM(A)= 0.12302364D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057697 E(Z)= -627.50685981 Delta= 2.58D-03 NORM(A)= 0.12302242D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057655 E(Z)= -627.50685558 Delta= 4.23D-06 NORM(A)= 0.12302256D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057658 E(Z)= -627.50685590 Delta=-3.18D-07 NORM(A)= 0.12302236D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057672 E(Z)= -627.50685732 Delta=-1.42D-06 NORM(A)= 0.12302248D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057662 E(Z)= -627.50685635 Delta= 9.74D-07 NORM(A)= 0.12302257D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057667 E(Z)= -627.50685681 Delta=-4.67D-07 NORM(A)= 0.12302260D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057668 E(Z)= -627.50685686 Delta=-4.47D-08 NORM(A)= 0.12302262D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057667 E(Z)= -627.50685683 Delta= 3.26D-08 NORM(A)= 0.12302262D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057668 E(Z)= -627.50685686 Delta=-3.31D-08 NORM(A)= 0.12302262D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057667 E(Z)= -627.50685684 Delta= 1.57D-08 NORM(A)= 0.12302261D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057667 E(Z)= -627.50685684 Delta= 4.52D-09 NORM(A)= 0.12302260D+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=2.44D-03 Max=3.74D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.38D-04 Max=1.20D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.45D-04 Max=4.22D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.50D-05 Max=1.81D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.42D-05 Max=5.61D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.74D-06 Max=1.63D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.34D-06 Max=3.90D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.10D-06 Max=2.27D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.90D-07 Max=5.52D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-07 Max=2.63D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.62D-08 Max=9.22D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.20D-08 Max=1.73D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.23D-09 Max=6.80D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.69D-09 Max=3.34D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.46D-10 Max=1.50D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.44D-10 Max=3.79D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.48D-11 Max=2.13D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.49D-11 Max=4.38D-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 -0.000238014 -0.000016149 0.000000659 2 6 0.000124966 -0.000098414 -0.000076354 3 7 -0.000065780 0.000418828 0.000009034 4 6 -0.000182919 -0.000693000 -0.000034179 5 6 0.000039775 0.000467014 -0.000013510 6 6 -0.000028804 -0.000241046 0.000050527 7 7 0.000198206 -0.000284678 0.000022672 8 6 -0.000139779 0.000041560 -0.000079428 9 7 0.000133334 0.000354955 0.000083609 10 7 0.000010359 0.000030850 0.000077538 11 1 0.000035847 0.000036196 -0.000012217 12 1 0.000021665 0.000044821 -0.000007763 13 1 -0.000031355 0.000048999 0.000010872 14 1 0.000060231 -0.000031878 0.000012839 15 11 0.000062268 -0.000078057 -0.000044299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693000 RMS 0.000176123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308156 RMS 0.000084847 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= -1.90D-06 DEPred=-1.46D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 8.29D-03 DXNew= 5.3695D-01 2.4884D-02 Trust test= 1.30D+00 RLast= 8.29D-03 DXMaxT set to 3.19D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01026 0.01854 0.02082 0.02087 0.02151 Eigenvalues --- 0.02239 0.02294 0.02326 0.02418 0.02493 Eigenvalues --- 0.02910 0.04879 0.05460 0.10192 0.15951 Eigenvalues --- 0.16003 0.16022 0.16172 0.23540 0.24786 Eigenvalues --- 0.25020 0.25299 0.25922 0.31003 0.35201 Eigenvalues --- 0.36008 0.39885 0.43786 0.45263 0.46088 Eigenvalues --- 0.46328 0.47447 0.50984 0.51855 0.53600 Eigenvalues --- 0.55084 0.56057 0.58437 0.65673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-2.72751927D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.19978 -1.12522 0.08368 -0.30382 0.14742 RFO-DIIS coefs: 0.03043 -0.03227 Iteration 1 RMS(Cart)= 0.00207947 RMS(Int)= 0.00001860 Iteration 2 RMS(Cart)= 0.00000507 RMS(Int)= 0.00001801 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56207 0.00012 -0.00044 0.00028 -0.00016 2.56191 R2 2.53540 0.00011 0.00036 -0.00003 0.00033 2.53574 R3 2.50843 0.00005 0.00053 -0.00015 0.00037 2.50880 R4 2.05792 0.00006 0.00017 0.00000 0.00017 2.05809 R5 2.57295 0.00031 -0.00040 0.00053 0.00013 2.57308 R6 2.66441 -0.00020 0.00071 -0.00070 0.00001 2.66442 R7 2.57949 0.00018 0.00000 0.00023 0.00023 2.57972 R8 2.65391 0.00009 -0.00002 0.00008 0.00006 2.65397 R9 2.61188 0.00024 -0.00026 0.00047 0.00021 2.61210 R10 2.61335 -0.00013 -0.00008 0.00002 -0.00006 2.61329 R11 2.53165 -0.00002 0.00019 -0.00012 0.00007 2.53172 R12 2.57451 0.00007 0.00001 0.00008 0.00008 2.57460 R13 2.05268 0.00007 0.00019 0.00001 0.00020 2.05288 R14 4.55785 -0.00003 -0.00290 0.00053 -0.00237 4.55548 R15 1.91137 -0.00004 -0.00020 0.00011 -0.00008 1.91128 R16 1.91099 -0.00004 -0.00016 0.00008 -0.00008 1.91091 A1 2.05149 -0.00009 0.00003 -0.00022 -0.00019 2.05130 A2 2.25125 0.00009 0.00002 0.00030 0.00032 2.25157 A3 2.00192 -0.00003 0.00041 -0.00027 0.00014 2.00206 A4 2.03001 -0.00006 -0.00043 -0.00003 -0.00046 2.02955 A5 1.96832 -0.00011 -0.00013 -0.00027 -0.00040 1.96792 A6 2.16074 0.00004 0.00035 -0.00003 0.00031 2.16106 A7 2.22264 -0.00009 -0.00011 -0.00024 -0.00036 2.22229 A8 1.89980 0.00006 -0.00024 0.00027 0.00004 1.89984 A9 2.04870 0.00005 -0.00049 0.00033 -0.00016 2.04854 A10 1.91209 0.00004 0.00005 0.00006 0.00011 1.91220 A11 2.32214 -0.00009 0.00039 -0.00039 0.00001 2.32214 A12 2.08577 0.00002 0.00020 -0.00010 0.00010 2.08586 A13 2.06550 -0.00003 -0.00041 0.00003 -0.00038 2.06512 A14 2.13012 0.00001 0.00018 0.00008 0.00026 2.13038 A15 1.77283 -0.00009 0.00003 -0.00028 -0.00025 1.77259 A16 2.05585 0.00010 0.00001 0.00029 0.00031 2.05616 A17 2.11895 -0.00006 -0.00017 -0.00016 -0.00033 2.11862 A18 2.10838 -0.00003 0.00016 -0.00014 0.00002 2.10841 A19 1.78419 -0.00010 0.00014 -0.00035 -0.00021 1.78398 A20 2.08388 0.00028 0.00322 0.00068 0.00389 2.08777 A21 2.40213 -0.00019 -0.00399 -0.00033 -0.00432 2.39780 A22 1.99119 -0.00003 -0.00083 0.00021 -0.00068 1.99051 A23 1.99744 -0.00003 -0.00057 0.00012 -0.00052 1.99692 A24 1.97646 0.00005 0.00010 0.00003 0.00003 1.97649 D1 -0.00044 -0.00002 0.00010 -0.00046 -0.00036 -0.00080 D2 -3.13951 0.00003 -0.00007 0.00039 0.00032 -3.13919 D3 -0.00613 -0.00000 -0.00115 0.00016 -0.00098 -0.00711 D4 -3.08453 0.00001 -0.00075 0.00018 -0.00056 -3.08508 D5 -0.00114 0.00002 0.00012 0.00054 0.00066 -0.00048 D6 3.13790 -0.00002 0.00030 -0.00033 -0.00003 3.13787 D7 0.00964 -0.00000 0.00073 -0.00035 0.00038 0.01003 D8 -3.13240 0.00000 0.00063 -0.00030 0.00033 -3.13207 D9 -0.01607 -0.00001 -0.00172 0.00012 -0.00161 -0.01768 D10 -3.13616 -0.00001 0.00005 0.00002 0.00006 -3.13610 D11 3.12591 -0.00001 -0.00164 0.00008 -0.00156 3.12434 D12 0.00582 -0.00001 0.00013 -0.00003 0.00011 0.00592 D13 3.13812 0.00002 0.00016 -0.00016 0.00000 3.13812 D14 -0.14648 -0.00004 -0.00377 -0.00021 -0.00401 -0.15049 D15 -0.00387 0.00002 0.00007 -0.00012 -0.00004 -0.00392 D16 2.99471 -0.00004 -0.00386 -0.00016 -0.00405 2.99066 D17 0.01368 0.00001 0.00188 -0.00002 0.00187 0.01555 D18 3.08966 -0.00000 0.00145 -0.00004 0.00140 3.09106 D19 3.12755 0.00001 -0.00042 0.00013 -0.00028 3.12726 D20 -0.07967 0.00000 -0.00086 0.00010 -0.00075 -0.08042 D21 -0.00491 -0.00000 -0.00028 0.00016 -0.00012 -0.00503 D22 -3.12037 -0.00000 0.00190 0.00002 0.00192 -3.11846 D23 -0.43043 0.00000 -0.00124 0.00035 -0.00086 -0.43129 D24 -2.74631 -0.00001 0.00039 -0.00003 0.00033 -2.74598 D25 2.77605 0.00001 -0.00083 0.00039 -0.00041 2.77564 D26 0.46017 -0.00000 0.00080 0.00000 0.00077 0.46094 D27 0.00264 0.00001 0.00036 -0.00026 0.00010 0.00273 D28 -3.13791 -0.00001 0.00014 -0.00022 -0.00009 -3.13801 D29 0.00078 -0.00002 -0.00028 0.00025 -0.00004 0.00074 D30 -2.95550 -0.00001 0.00371 0.00017 0.00385 -2.95165 D31 3.14133 0.00000 -0.00006 0.00021 0.00015 3.14149 D32 0.18506 0.00001 0.00393 0.00012 0.00404 0.18910 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.010097 0.001800 NO RMS Displacement 0.002078 0.001200 NO Predicted change in Energy=-1.353779D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.948371 0.496512 0.044457 2 6 0 -1.292720 1.683124 0.047750 3 7 0 0.014360 1.915546 0.054449 4 6 0 0.752670 0.771487 0.058913 5 6 0 0.194087 -0.523020 0.044941 6 6 0 -1.206850 -0.621840 0.047384 7 7 0 1.206407 -1.464079 0.061302 8 6 0 2.296561 -0.685500 0.077205 9 7 0 2.113492 0.664563 0.076410 10 7 0 -1.856937 -1.840281 -0.024649 11 1 0 -2.809863 -1.819632 0.313657 12 1 0 -1.323049 -2.620711 0.333731 13 1 0 -1.938516 2.560089 0.047541 14 1 0 3.295862 -1.111372 0.089549 15 11 0 3.467498 2.638257 -0.210758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.355705 0.000000 3 N 2.421997 1.327600 0.000000 4 C 2.715040 2.239380 1.361614 0.000000 5 C 2.372672 2.660390 2.445199 1.409951 0.000000 6 C 1.341855 2.306563 2.815978 2.404415 1.404419 7 N 3.714408 4.018793 3.583697 2.281148 1.382263 8 C 4.406548 4.300486 3.460404 2.122909 2.108990 9 N 4.065463 3.555357 2.443726 1.365128 2.257313 10 N 2.339602 3.569028 4.196932 3.693015 2.438589 11 H 2.485792 3.826451 4.689880 4.412531 3.282853 12 H 3.192458 4.313432 4.737540 3.986369 2.604881 13 H 2.063603 1.089092 2.056504 3.231364 3.748809 14 H 5.485372 5.372712 4.464496 3.164479 3.157397 15 Na 5.829566 4.861973 3.537911 3.305729 4.557881 6 7 8 9 10 6 C 0.000000 7 N 2.556045 0.000000 8 C 3.504115 1.339728 0.000000 9 N 3.560947 2.313903 1.362419 0.000000 10 N 1.382895 3.087554 4.312242 4.695611 0.000000 11 H 2.018727 4.039867 5.236194 5.519686 1.011408 12 H 2.022617 2.794667 4.112472 4.761203 1.011209 13 H 3.264967 5.107314 5.335785 4.473547 4.401718 14 H 4.529441 2.119203 1.086335 2.133570 5.205352 15 Na 5.704770 4.692090 3.535729 2.410657 6.959996 11 12 13 14 15 11 H 0.000000 12 H 1.689007 0.000000 13 H 4.473480 5.225073 0.000000 14 H 6.150751 4.865395 6.393756 0.000000 15 Na 7.717062 7.134603 5.412746 3.765550 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): 2.0626246 0.7683360 0.5610214 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 582.8933670622 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 -1.948371 0.496512 0.044457 2 C 2 1.9255 1.100 -1.292720 1.683124 0.047750 3 N 3 1.8300 1.100 0.014360 1.915546 0.054449 4 C 4 1.9255 1.100 0.752670 0.771487 0.058913 5 C 5 1.9255 1.100 0.194087 -0.523020 0.044941 6 C 6 1.9255 1.100 -1.206850 -0.621840 0.047384 7 N 7 1.8300 1.100 1.206407 -1.464079 0.061302 8 C 8 1.9255 1.100 2.296561 -0.685500 0.077205 9 N 9 1.8300 1.100 2.113492 0.664563 0.076410 10 N 10 1.8300 1.100 -1.856937 -1.840281 -0.024649 11 H 11 1.4430 1.100 -2.809863 -1.819632 0.313657 12 H 12 1.4430 1.100 -1.323049 -2.620711 0.333731 13 H 13 1.4430 1.100 -1.938516 2.560089 0.047541 14 H 14 1.4430 1.100 3.295862 -1.111372 0.089549 15 Na 15 1.4915 1.100 3.467498 2.638257 -0.210758 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 278 RedAO= T EigKep= 2.59D-06 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Initial guess from the checkpoint file: "Ad_Na-N9_CCSD-opt.chk" B after Tr= 0.000355 -0.000344 -0.000361 Rot= 1.000000 0.000045 -0.000043 0.000202 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= 6169068. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 357. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 910 584. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 357. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 584 403. Error on total polarization charges = 0.01524 SCF Done: E(RHF) = -626.001063603 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 0.16527912D+03 Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 6440688463 LASXX= 213501400 LTotXX= 213501400 LenRXX= 429410550 LTotAB= 215909150 MaxLAS= 262000600 LenRXY= 0 NonZer= 642911950 LenScr= 968150016 LnRSAI= 262000600 LnScr1= 394543104 LExtra= 0 Total= 2054104270 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 = 0.7672009232D-01 E2= -0.2172183318D+00 alpha-beta T2 = 0.3742310939D+00 E2= -0.1117665518D+01 beta-beta T2 = 0.7672009232D-01 E2= -0.2172183318D+00 ANorm= 0.1235989999D+01 E2 = -0.1552102182D+01 EUMP2 = -0.62755316578448D+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)= 0.43136507D-01 E3= 0.73936086D-02 EUMP3= -0.62754577218D+03 E4(DQ)= 0.35966203D-02 UMP4(DQ)= -0.62754217556D+03 E4(SDQ)= -0.17361191D-01 UMP4(SDQ)= -0.62756313337D+03 DE(Corr)= -1.5011559 E(Corr)= -627.50221951 NORM(A)= 0.12233817D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5562309 E(CORR)= -627.55729446 Delta=-5.51D-02 NORM(A)= 0.12440390D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5549317 E(CORR)= -627.55599532 Delta= 1.30D-03 NORM(A)= 0.12489307D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5594821 E(CORR)= -627.56054568 Delta=-4.55D-03 NORM(A)= 0.12506766D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5600515 E(CORR)= -627.56111511 Delta=-5.69D-04 NORM(A)= 0.12514562D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601245 E(CORR)= -627.56118813 Delta=-7.30D-05 NORM(A)= 0.12516448D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601364 E(CORR)= -627.56119997 Delta=-1.18D-05 NORM(A)= 0.12516614D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601379 E(CORR)= -627.56120150 Delta=-1.53D-06 NORM(A)= 0.12516913D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601304 E(CORR)= -627.56119396 Delta= 7.54D-06 NORM(A)= 0.12516904D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601358 E(CORR)= -627.56119940 Delta=-5.44D-06 NORM(A)= 0.12516935D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601359 E(CORR)= -627.56119950 Delta=-9.73D-08 NORM(A)= 0.12516955D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601377 E(CORR)= -627.56120135 Delta=-1.86D-06 NORM(A)= 0.12516969D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601381 E(CORR)= -627.56120166 Delta=-3.09D-07 NORM(A)= 0.12516979D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601383 E(CORR)= -627.56120194 Delta=-2.81D-07 NORM(A)= 0.12516984D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601384 E(CORR)= -627.56120203 Delta=-9.09D-08 NORM(A)= 0.12516987D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601385 E(CORR)= -627.56120205 Delta=-2.29D-08 NORM(A)= 0.12516987D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601385 E(CORR)= -627.56120206 Delta=-7.22D-09 NORM(A)= 0.12516988D+01 Wavefunction amplitudes converged. E(Corr)= -627.56120206 Largest amplitude= 2.37D-02 Z-amplitude iterations Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083237 E(Z)= -627.50938734 Delta= 5.18D-02 NORM(A)= 0.12517791D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083354 E(Z)= -627.50939905 Delta=-1.17D-05 NORM(A)= 0.12517741D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083312 E(Z)= -627.50939478 Delta= 4.27D-06 NORM(A)= 0.12518863D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083452 E(Z)= -627.50940883 Delta=-1.41D-05 NORM(A)= 0.12523925D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5084015 E(Z)= -627.50946514 Delta=-5.63D-05 NORM(A)= 0.12302527D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057907 E(Z)= -627.50685431 Delta= 2.61D-03 NORM(A)= 0.12302534D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057867 E(Z)= -627.50685032 Delta= 3.99D-06 NORM(A)= 0.12302428D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057880 E(Z)= -627.50685164 Delta=-1.31D-06 NORM(A)= 0.12302408D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057879 E(Z)= -627.50685153 Delta= 1.04D-07 NORM(A)= 0.12302408D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057874 E(Z)= -627.50685098 Delta= 5.48D-07 NORM(A)= 0.12302412D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057876 E(Z)= -627.50685119 Delta=-2.05D-07 NORM(A)= 0.12302418D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057876 E(Z)= -627.50685117 Delta= 2.19D-08 NORM(A)= 0.12302420D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057876 E(Z)= -627.50685123 Delta=-5.93D-08 NORM(A)= 0.12302421D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057876 E(Z)= -627.50685123 Delta=-7.57D-09 NORM(A)= 0.12302422D+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=2.44D-03 Max=3.77D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.38D-04 Max=1.20D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.45D-04 Max=4.23D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.51D-05 Max=1.80D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.42D-05 Max=5.61D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.74D-06 Max=1.63D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.34D-06 Max=3.89D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.10D-06 Max=2.27D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.91D-07 Max=5.52D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-07 Max=2.63D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.62D-08 Max=9.21D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.20D-08 Max=1.72D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.23D-09 Max=6.78D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.69D-09 Max=3.34D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.45D-10 Max=1.50D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.43D-10 Max=3.79D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.48D-11 Max=2.12D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.49D-11 Max=4.36D-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 -0.000086540 -0.000104572 0.000013445 2 6 0.000198964 0.000112806 -0.000026349 3 7 -0.000221211 0.000198204 -0.000011821 4 6 -0.000042677 -0.000541689 -0.000041135 5 6 -0.000045341 0.000452856 0.000021429 6 6 -0.000064922 -0.000096739 -0.000030320 7 7 0.000178121 -0.000123006 0.000042200 8 6 -0.000027194 -0.000055223 -0.000068960 9 7 0.000009282 0.000141527 0.000052096 10 7 0.000063910 0.000049694 0.000083082 11 1 -0.000019998 -0.000011765 -0.000005693 12 1 0.000015490 -0.000026527 0.000003043 13 1 -0.000026065 -0.000013956 -0.000006007 14 1 0.000009551 0.000011649 -0.000000109 15 11 0.000058631 0.000006741 -0.000024901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541689 RMS 0.000131591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237179 RMS 0.000059860 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= -1.88D-06 DEPred=-1.35D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-02 DXNew= 5.3695D-01 3.3443D-02 Trust test= 1.39D+00 RLast= 1.11D-02 DXMaxT set to 3.19D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00944 0.01859 0.02079 0.02082 0.02158 Eigenvalues --- 0.02258 0.02309 0.02329 0.02445 0.02497 Eigenvalues --- 0.02909 0.04971 0.05550 0.08900 0.15890 Eigenvalues --- 0.16002 0.16034 0.16419 0.22562 0.24664 Eigenvalues --- 0.24967 0.25184 0.26284 0.28156 0.35162 Eigenvalues --- 0.35990 0.39951 0.43529 0.45101 0.46089 Eigenvalues --- 0.46676 0.47422 0.50253 0.51948 0.52486 Eigenvalues --- 0.54791 0.56090 0.57750 0.67571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.05052889D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.07955 0.60097 -0.87096 0.16829 -0.04853 RFO-DIIS coefs: 0.07068 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00103433 RMS(Int)= 0.00000306 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56191 0.00013 -0.00012 0.00022 0.00010 2.56201 R2 2.53574 0.00000 0.00025 -0.00011 0.00014 2.53588 R3 2.50880 -0.00010 0.00025 -0.00018 0.00006 2.50886 R4 2.05809 0.00000 0.00012 -0.00003 0.00009 2.05818 R5 2.57308 0.00024 0.00003 0.00031 0.00034 2.57342 R6 2.66442 -0.00024 0.00014 -0.00049 -0.00035 2.66407 R7 2.57972 0.00010 0.00010 0.00012 0.00022 2.57994 R8 2.65397 0.00003 0.00006 0.00003 0.00009 2.65405 R9 2.61210 0.00019 0.00002 0.00033 0.00035 2.61245 R10 2.61329 -0.00005 -0.00026 0.00010 -0.00016 2.61313 R11 2.53172 -0.00006 0.00005 -0.00008 -0.00003 2.53169 R12 2.57460 0.00004 0.00004 0.00006 0.00011 2.57470 R13 2.05288 0.00001 0.00012 -0.00001 0.00011 2.05299 R14 4.55548 0.00004 -0.00168 0.00094 -0.00074 4.55474 R15 1.91128 0.00002 -0.00014 0.00010 -0.00004 1.91124 R16 1.91091 0.00002 -0.00013 0.00009 -0.00004 1.91087 A1 2.05130 -0.00003 -0.00009 -0.00009 -0.00017 2.05113 A2 2.25157 0.00001 0.00019 0.00002 0.00021 2.25178 A3 2.00206 -0.00002 0.00013 -0.00019 -0.00006 2.00200 A4 2.02955 0.00001 -0.00032 0.00017 -0.00015 2.02940 A5 1.96792 -0.00002 -0.00025 0.00003 -0.00022 1.96771 A6 2.16106 -0.00002 0.00023 -0.00016 0.00007 2.16113 A7 2.22229 -0.00004 -0.00020 -0.00000 -0.00021 2.22208 A8 1.89984 0.00005 -0.00003 0.00016 0.00013 1.89997 A9 2.04854 0.00007 -0.00015 0.00025 0.00009 2.04863 A10 1.91220 -0.00000 0.00014 -0.00010 0.00004 1.91224 A11 2.32214 -0.00007 -0.00000 -0.00015 -0.00015 2.32199 A12 2.08586 -0.00001 0.00006 -0.00005 0.00000 2.08587 A13 2.06512 0.00003 -0.00019 0.00010 -0.00009 2.06503 A14 2.13038 -0.00001 0.00012 -0.00004 0.00008 2.13046 A15 1.77259 -0.00002 -0.00023 0.00008 -0.00015 1.77243 A16 2.05616 0.00001 0.00028 -0.00012 0.00016 2.05632 A17 2.11862 0.00000 -0.00025 0.00011 -0.00014 2.11848 A18 2.10841 -0.00001 -0.00003 0.00002 -0.00002 2.10839 A19 1.78398 -0.00004 -0.00016 -0.00002 -0.00018 1.78379 A20 2.08777 0.00015 0.00151 0.00057 0.00208 2.08984 A21 2.39780 -0.00011 -0.00163 -0.00056 -0.00219 2.39561 A22 1.99051 0.00002 -0.00028 0.00027 -0.00000 1.99051 A23 1.99692 0.00003 -0.00016 0.00024 0.00009 1.99701 A24 1.97649 -0.00000 0.00038 -0.00007 0.00031 1.97679 D1 -0.00080 -0.00001 0.00009 -0.00005 0.00004 -0.00076 D2 -3.13919 0.00001 -0.00001 -0.00012 -0.00013 -3.13933 D3 -0.00711 0.00000 -0.00053 0.00008 -0.00044 -0.00755 D4 -3.08508 0.00000 -0.00024 -0.00010 -0.00034 -3.08542 D5 -0.00048 0.00000 0.00009 0.00001 0.00011 -0.00037 D6 3.13787 -0.00001 0.00019 0.00009 0.00028 3.13816 D7 0.01003 -0.00000 0.00018 -0.00002 0.00016 0.01019 D8 -3.13207 0.00001 0.00019 0.00019 0.00038 -3.13169 D9 -0.01768 -0.00000 -0.00060 0.00006 -0.00054 -0.01822 D10 -3.13610 -0.00000 -0.00002 0.00001 -0.00001 -3.13610 D11 3.12434 -0.00001 -0.00061 -0.00012 -0.00072 3.12362 D12 0.00592 -0.00001 -0.00003 -0.00017 -0.00019 0.00573 D13 3.13812 0.00001 0.00012 0.00004 0.00017 3.13829 D14 -0.15049 -0.00002 -0.00161 -0.00008 -0.00170 -0.15219 D15 -0.00392 0.00002 0.00013 0.00023 0.00036 -0.00356 D16 2.99066 -0.00001 -0.00160 0.00010 -0.00151 2.98915 D17 0.01555 -0.00000 0.00076 -0.00009 0.00067 0.01622 D18 3.09106 0.00000 0.00045 0.00011 0.00056 3.09162 D19 3.12726 0.00000 0.00001 -0.00002 -0.00001 3.12725 D20 -0.08042 0.00001 -0.00030 0.00017 -0.00012 -0.08054 D21 -0.00503 -0.00001 -0.00009 0.00002 -0.00007 -0.00510 D22 -3.11846 -0.00001 0.00062 -0.00004 0.00057 -3.11789 D23 -0.43129 0.00003 -0.00020 0.00051 0.00031 -0.43097 D24 -2.74598 -0.00002 -0.00032 0.00008 -0.00024 -2.74622 D25 2.77564 0.00003 0.00010 0.00032 0.00042 2.77606 D26 0.46094 -0.00002 -0.00003 -0.00010 -0.00013 0.46081 D27 0.00273 0.00002 0.00020 0.00014 0.00033 0.00307 D28 -3.13801 -0.00000 0.00006 -0.00013 -0.00007 -3.13808 D29 0.00074 -0.00003 -0.00021 -0.00024 -0.00045 0.00029 D30 -2.95165 -0.00003 0.00155 -0.00026 0.00128 -2.95037 D31 3.14149 -0.00000 -0.00008 0.00003 -0.00005 3.14144 D32 0.18910 -0.00000 0.00168 0.00001 0.00168 0.19077 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.005787 0.001800 NO RMS Displacement 0.001034 0.001200 YES Predicted change in Energy=-5.070779D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.948897 0.496251 0.044383 2 6 0 -1.293384 1.682999 0.047932 3 7 0 0.013648 1.915879 0.054851 4 6 0 0.752205 0.771763 0.059134 5 6 0 0.193963 -0.522686 0.044596 6 6 0 -1.206988 -0.621936 0.047316 7 7 0 1.206568 -1.463713 0.060902 8 6 0 2.296461 -0.684806 0.077242 9 7 0 2.113172 0.665283 0.077188 10 7 0 -1.856774 -1.840448 -0.024561 11 1 0 -2.809742 -1.819918 0.313571 12 1 0 -1.322670 -2.620808 0.333593 13 1 0 -1.939380 2.559879 0.047575 14 1 0 3.295888 -1.110536 0.089735 15 11 0 3.470561 2.635941 -0.211574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.355758 0.000000 3 N 2.422196 1.327634 0.000000 4 C 2.715157 2.239399 1.361795 0.000000 5 C 2.372780 2.660312 2.445244 1.409768 0.000000 6 C 1.341931 2.306553 2.816116 2.404366 1.404465 7 N 3.714659 4.018920 3.583955 2.281185 1.382449 8 C 4.406704 4.300505 3.460535 2.122887 2.108992 9 N 4.065717 3.555450 2.443868 1.365246 2.257365 10 N 2.339531 3.568942 4.196996 3.692889 2.438607 11 H 2.485589 3.826268 4.689844 4.412371 3.282895 12 H 3.192469 4.313376 4.737612 3.986223 2.604959 13 H 2.063653 1.089142 2.056480 3.231427 3.748783 14 H 5.485580 5.372802 4.464695 3.164539 3.157458 15 Na 5.832179 4.865245 3.541146 3.307249 4.558359 6 7 8 9 10 6 C 0.000000 7 N 2.556174 0.000000 8 C 3.504141 1.339713 0.000000 9 N 3.561080 2.314049 1.362475 0.000000 10 N 1.382809 3.087604 4.312219 4.695691 0.000000 11 H 2.018631 4.039984 5.236186 5.519709 1.011386 12 H 2.022580 2.794687 4.112412 4.761213 1.011188 13 H 3.265018 5.107491 5.335843 4.473651 4.401694 14 H 4.529506 2.119156 1.086396 2.133661 5.205359 15 Na 5.706158 4.691169 3.534018 2.410265 6.960857 11 12 13 14 15 11 H 0.000000 12 H 1.689144 0.000000 13 H 4.473355 5.225099 0.000000 14 H 6.150776 4.865333 6.393884 0.000000 15 Na 7.718332 7.134821 5.416678 3.762630 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): 2.0633126 0.7679672 0.5608847 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 582.8643652944 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 -1.948897 0.496251 0.044383 2 C 2 1.9255 1.100 -1.293384 1.682999 0.047932 3 N 3 1.8300 1.100 0.013648 1.915879 0.054851 4 C 4 1.9255 1.100 0.752205 0.771763 0.059134 5 C 5 1.9255 1.100 0.193963 -0.522686 0.044596 6 C 6 1.9255 1.100 -1.206988 -0.621936 0.047316 7 N 7 1.8300 1.100 1.206568 -1.463713 0.060902 8 C 8 1.9255 1.100 2.296461 -0.684806 0.077242 9 N 9 1.8300 1.100 2.113172 0.665283 0.077188 10 N 10 1.8300 1.100 -1.856774 -1.840448 -0.024561 11 H 11 1.4430 1.100 -2.809742 -1.819918 0.313571 12 H 12 1.4430 1.100 -1.322670 -2.620808 0.333593 13 H 13 1.4430 1.100 -1.939380 2.559879 0.047575 14 H 14 1.4430 1.100 3.295888 -1.110536 0.089735 15 Na 15 1.4915 1.100 3.470561 2.635941 -0.211574 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 278 RedAO= T EigKep= 2.59D-06 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Initial guess from the checkpoint file: "Ad_Na-N9_CCSD-opt.chk" B after Tr= 0.000226 -0.000092 -0.000018 Rot= 1.000000 0.000023 -0.000017 0.000109 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= 6169068. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 360. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 1161 313. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-15 for 584 321. Error on total polarization charges = 0.01524 SCF Done: E(RHF) = -626.001049196 A.U. after 9 cycles NFock= 9 Conv=0.91D-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 0.16514833D+03 Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 6440688521 LASXX= 213501400 LTotXX= 213501400 LenRXX= 429410550 LTotAB= 215909150 MaxLAS= 261941425 LenRXY= 0 NonZer= 642911950 LenScr= 968150016 LnRSAI= 261941425 LnScr1= 394452992 LExtra= 0 Total= 2053954983 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 = 0.7672060343D-01 E2= -0.2172170569D+00 alpha-beta T2 = 0.3742438111D+00 E2= -0.1117678259D+01 beta-beta T2 = 0.7672060343D-01 E2= -0.2172170569D+00 ANorm= 0.1235995557D+01 E2 = -0.1552112373D+01 EUMP2 = -0.62755316156913D+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)= 0.43136796D-01 E3= 0.73921681D-02 EUMP3= -0.62754576940D+03 E4(DQ)= 0.35965203D-02 UMP4(DQ)= -0.62754217288D+03 E4(SDQ)= -0.17365411D-01 UMP4(SDQ)= -0.62756313481D+03 DE(Corr)= -1.5011671 E(Corr)= -627.50221628 NORM(A)= 0.12233904D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5562446 E(CORR)= -627.55729380 Delta=-5.51D-02 NORM(A)= 0.12440493D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5549458 E(CORR)= -627.55599503 Delta= 1.30D-03 NORM(A)= 0.12489427D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5594969 E(CORR)= -627.56054612 Delta=-4.55D-03 NORM(A)= 0.12506893D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5600665 E(CORR)= -627.56111572 Delta=-5.70D-04 NORM(A)= 0.12514692D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601396 E(CORR)= -627.56118876 Delta=-7.30D-05 NORM(A)= 0.12516577D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601514 E(CORR)= -627.56120060 Delta=-1.18D-05 NORM(A)= 0.12516744D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601529 E(CORR)= -627.56120213 Delta=-1.53D-06 NORM(A)= 0.12517043D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601454 E(CORR)= -627.56119459 Delta= 7.54D-06 NORM(A)= 0.12517034D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601508 E(CORR)= -627.56120003 Delta=-5.44D-06 NORM(A)= 0.12517065D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601509 E(CORR)= -627.56120012 Delta=-9.77D-08 NORM(A)= 0.12517085D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601528 E(CORR)= -627.56120198 Delta=-1.86D-06 NORM(A)= 0.12517099D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601531 E(CORR)= -627.56120229 Delta=-3.09D-07 NORM(A)= 0.12517109D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601534 E(CORR)= -627.56120257 Delta=-2.81D-07 NORM(A)= 0.12517114D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601535 E(CORR)= -627.56120266 Delta=-9.13D-08 NORM(A)= 0.12517116D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601535 E(CORR)= -627.56120268 Delta=-2.25D-08 NORM(A)= 0.12517117D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601535 E(CORR)= -627.56120269 Delta=-7.18D-09 NORM(A)= 0.12517118D+01 Wavefunction amplitudes converged. E(Corr)= -627.56120269 Largest amplitude= 2.37D-02 Z-amplitude iterations Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083361 E(Z)= -627.50938528 Delta= 5.18D-02 NORM(A)= 0.12518459D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083557 E(Z)= -627.50940485 Delta=-1.96D-05 NORM(A)= 0.12521188D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083763 E(Z)= -627.50942551 Delta=-2.07D-05 NORM(A)= 0.12311019D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058586 E(Z)= -627.50690783 Delta= 2.52D-03 NORM(A)= 0.12521239D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083823 E(Z)= -627.50943154 Delta=-2.52D-03 NORM(A)= 0.12302621D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058018 E(Z)= -627.50685099 Delta= 2.58D-03 NORM(A)= 0.12302511D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057973 E(Z)= -627.50684647 Delta= 4.52D-06 NORM(A)= 0.12302500D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057981 E(Z)= -627.50684732 Delta=-8.57D-07 NORM(A)= 0.12302494D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057993 E(Z)= -627.50684846 Delta=-1.13D-06 NORM(A)= 0.12302507D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057983 E(Z)= -627.50684750 Delta= 9.58D-07 NORM(A)= 0.12302516D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057988 E(Z)= -627.50684802 Delta=-5.24D-07 NORM(A)= 0.12302518D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057988 E(Z)= -627.50684801 Delta= 8.81D-09 NORM(A)= 0.12302519D+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=2.44D-03 Max=3.77D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.38D-04 Max=1.20D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.45D-04 Max=4.23D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.51D-05 Max=1.80D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.42D-05 Max=5.61D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.74D-06 Max=1.63D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.34D-06 Max=3.88D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.10D-06 Max=2.28D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.91D-07 Max=5.52D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-07 Max=2.63D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.62D-08 Max=9.21D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.20D-08 Max=1.73D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.23D-09 Max=6.76D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.69D-09 Max=3.34D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.44D-10 Max=1.49D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.43D-10 Max=3.79D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.47D-11 Max=2.12D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.48D-11 Max=4.35D-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 0.000014145 -0.000117511 0.000030185 2 6 0.000177110 0.000171671 -0.000050943 3 7 -0.000225788 0.000024965 -0.000003450 4 6 0.000048237 -0.000291745 -0.000009044 5 6 -0.000049001 0.000270643 0.000029698 6 6 -0.000078992 -0.000016728 -0.000050830 7 7 0.000097266 -0.000002815 0.000024380 8 6 0.000042115 -0.000069639 -0.000015163 9 7 -0.000097139 0.000024335 -0.000013486 10 7 0.000074864 0.000045278 0.000062630 11 1 -0.000029799 -0.000028848 0.000004738 12 1 0.000009289 -0.000040650 0.000011627 13 1 -0.000015528 -0.000042114 0.000002638 14 1 -0.000020315 0.000033840 -0.000005743 15 11 0.000053536 0.000039318 -0.000017237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291745 RMS 0.000088665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159869 RMS 0.000041467 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= -6.29D-07 DEPred=-5.07D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 4.86D-03 DXMaxT set to 3.19D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00904 0.01821 0.02072 0.02083 0.02155 Eigenvalues --- 0.02253 0.02302 0.02327 0.02485 0.02578 Eigenvalues --- 0.02972 0.04984 0.05502 0.07192 0.15883 Eigenvalues --- 0.16004 0.16038 0.16862 0.22014 0.24281 Eigenvalues --- 0.25098 0.25130 0.26171 0.29524 0.35167 Eigenvalues --- 0.36039 0.39111 0.43207 0.44639 0.46090 Eigenvalues --- 0.46967 0.47370 0.48694 0.51708 0.52136 Eigenvalues --- 0.54785 0.56122 0.58618 0.67815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.75406911D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.70517 -0.44149 -0.76061 0.53631 -0.04581 RFO-DIIS coefs: 0.00642 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00091146 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56201 0.00009 0.00021 0.00004 0.00025 2.56226 R2 2.53588 -0.00005 0.00007 -0.00010 -0.00002 2.53586 R3 2.50886 -0.00015 -0.00002 -0.00018 -0.00020 2.50867 R4 2.05818 -0.00002 0.00008 -0.00008 0.00000 2.05818 R5 2.57342 0.00011 0.00045 -0.00007 0.00038 2.57380 R6 2.66407 -0.00016 -0.00050 0.00001 -0.00049 2.66358 R7 2.57994 0.00001 0.00027 -0.00018 0.00009 2.58003 R8 2.65405 -0.00000 0.00011 -0.00005 0.00006 2.65411 R9 2.61245 0.00009 0.00044 -0.00010 0.00034 2.61279 R10 2.61313 -0.00001 -0.00010 -0.00007 -0.00018 2.61295 R11 2.53169 -0.00006 -0.00005 -0.00005 -0.00010 2.53159 R12 2.57470 0.00001 0.00012 -0.00002 0.00009 2.57480 R13 2.05299 -0.00003 0.00011 -0.00012 -0.00001 2.05298 R14 4.55474 0.00006 -0.00002 0.00052 0.00051 4.55525 R15 1.91124 0.00003 -0.00000 0.00000 0.00000 1.91124 R16 1.91087 0.00003 -0.00000 -0.00000 -0.00000 1.91086 A1 2.05113 0.00001 -0.00022 0.00015 -0.00007 2.05106 A2 2.25178 -0.00002 0.00023 -0.00018 0.00005 2.25183 A3 2.00200 -0.00001 -0.00015 0.00001 -0.00014 2.00186 A4 2.02940 0.00004 -0.00008 0.00017 0.00009 2.02949 A5 1.96771 0.00002 -0.00020 0.00016 -0.00004 1.96766 A6 2.16113 -0.00004 -0.00000 -0.00007 -0.00008 2.16105 A7 2.22208 0.00000 -0.00019 0.00010 -0.00009 2.22199 A8 1.89997 0.00003 0.00019 -0.00003 0.00017 1.90014 A9 2.04863 0.00006 0.00019 0.00003 0.00022 2.04885 A10 1.91224 -0.00002 0.00001 -0.00000 0.00001 1.91225 A11 2.32199 -0.00004 -0.00020 -0.00003 -0.00023 2.32176 A12 2.08587 -0.00003 -0.00001 -0.00008 -0.00008 2.08578 A13 2.06503 0.00005 -0.00003 0.00018 0.00015 2.06517 A14 2.13046 -0.00002 0.00003 -0.00009 -0.00005 2.13040 A15 1.77243 0.00001 -0.00012 0.00002 -0.00010 1.77234 A16 2.05632 -0.00003 0.00012 -0.00006 0.00006 2.05638 A17 2.11848 0.00003 -0.00010 0.00009 -0.00001 2.11847 A18 2.10839 0.00000 -0.00003 -0.00003 -0.00005 2.10834 A19 1.78379 -0.00000 -0.00020 0.00007 -0.00013 1.78366 A20 2.08984 0.00008 0.00130 0.00056 0.00186 2.09171 A21 2.39561 -0.00008 -0.00127 -0.00056 -0.00184 2.39377 A22 1.99051 0.00003 0.00006 0.00020 0.00026 1.99076 A23 1.99701 0.00003 0.00010 0.00023 0.00033 1.99734 A24 1.97679 -0.00002 0.00023 0.00005 0.00028 1.97707 D1 -0.00076 -0.00001 -0.00018 -0.00011 -0.00029 -0.00105 D2 -3.13933 0.00001 0.00025 -0.00005 0.00020 -3.13913 D3 -0.00755 0.00001 -0.00016 0.00018 0.00002 -0.00753 D4 -3.08542 0.00000 -0.00008 -0.00005 -0.00014 -3.08556 D5 -0.00037 0.00001 0.00029 0.00000 0.00029 -0.00008 D6 3.13816 -0.00002 -0.00015 -0.00005 -0.00021 3.13795 D7 0.01019 -0.00000 -0.00006 0.00002 -0.00004 0.01015 D8 -3.13169 -0.00000 0.00020 -0.00015 0.00005 -3.13165 D9 -0.01822 0.00000 -0.00023 0.00005 -0.00018 -0.01840 D10 -3.13610 -0.00000 -0.00005 0.00006 0.00001 -3.13609 D11 3.12362 0.00000 -0.00045 0.00020 -0.00025 3.12337 D12 0.00573 -0.00000 -0.00027 0.00020 -0.00006 0.00567 D13 3.13829 0.00000 0.00015 -0.00010 0.00005 3.13833 D14 -0.15219 -0.00000 -0.00090 0.00014 -0.00075 -0.15294 D15 -0.00356 0.00001 0.00038 -0.00025 0.00012 -0.00344 D16 2.98915 -0.00000 -0.00067 -0.00001 -0.00067 2.98848 D17 0.01622 -0.00000 0.00034 -0.00015 0.00019 0.01641 D18 3.09162 0.00000 0.00026 0.00010 0.00036 3.09198 D19 3.12725 0.00000 0.00011 -0.00016 -0.00005 3.12720 D20 -0.08054 0.00001 0.00003 0.00009 0.00012 -0.08042 D21 -0.00510 -0.00000 0.00002 -0.00005 -0.00003 -0.00513 D22 -3.11789 -0.00001 0.00024 -0.00004 0.00019 -3.11770 D23 -0.43097 0.00003 0.00035 0.00044 0.00080 -0.43018 D24 -2.74622 -0.00001 -0.00016 -0.00007 -0.00023 -2.74645 D25 2.77606 0.00002 0.00043 0.00020 0.00064 2.77669 D26 0.46081 -0.00002 -0.00008 -0.00031 -0.00039 0.46043 D27 0.00307 0.00001 0.00025 -0.00012 0.00012 0.00319 D28 -3.13808 -0.00000 -0.00013 0.00008 -0.00004 -3.13812 D29 0.00029 -0.00001 -0.00041 0.00025 -0.00016 0.00013 D30 -2.95037 -0.00003 0.00051 -0.00025 0.00027 -2.95010 D31 3.14144 0.00000 -0.00004 0.00004 0.00001 3.14144 D32 0.19077 -0.00002 0.00088 -0.00045 0.00044 0.19121 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.005875 0.001800 NO RMS Displacement 0.000912 0.001200 YES Predicted change in Energy=-2.790482D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.949328 0.496074 0.044425 2 6 0 -1.293915 1.683027 0.047900 3 7 0 0.012968 1.916139 0.054996 4 6 0 0.751806 0.771963 0.059207 5 6 0 0.193762 -0.522286 0.044482 6 6 0 -1.207191 -0.621948 0.047305 7 7 0 1.206559 -1.463371 0.060777 8 6 0 2.296281 -0.684320 0.077254 9 7 0 2.112844 0.665799 0.077449 10 7 0 -1.856515 -1.840615 -0.024322 11 1 0 -2.809684 -1.820477 0.313268 12 1 0 -1.322235 -2.620986 0.333537 13 1 0 -1.940158 2.559726 0.047789 14 1 0 3.295768 -1.109893 0.089818 15 11 0 3.473670 2.634310 -0.212003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.355889 0.000000 3 N 2.422251 1.327529 0.000000 4 C 2.715227 2.239451 1.361998 0.000000 5 C 2.372739 2.660188 2.445141 1.409507 0.000000 6 C 1.341920 2.306606 2.816155 2.404329 1.404496 7 N 3.714742 4.018999 3.584101 2.281122 1.382629 8 C 4.406768 4.300546 3.460694 2.122849 2.109008 9 N 4.065850 3.555507 2.444040 1.365294 2.257323 10 N 2.339542 3.569003 4.196957 3.692679 2.438516 11 H 2.485738 3.826554 4.690028 4.412426 3.283022 12 H 3.192631 4.313574 4.737705 3.986101 2.605060 13 H 2.063676 1.089143 2.056443 3.231547 3.748656 14 H 5.485638 5.372834 4.464847 3.164500 3.157496 15 Na 5.834956 4.868506 3.544505 3.309144 4.559351 6 7 8 9 10 6 C 0.000000 7 N 2.556240 0.000000 8 C 3.504155 1.339659 0.000000 9 N 3.561156 2.314086 1.362524 0.000000 10 N 1.382715 3.087390 4.311966 4.695559 0.000000 11 H 2.018710 4.039985 5.236166 5.519824 1.011387 12 H 2.022700 2.794507 4.112178 4.761124 1.011186 13 H 3.265010 5.107573 5.335927 4.473775 4.401727 14 H 4.529518 2.119100 1.086391 2.133670 5.205093 15 Na 5.707969 4.690969 3.533160 2.410532 6.962115 11 12 13 14 15 11 H 0.000000 12 H 1.689299 0.000000 13 H 4.473559 5.225252 0.000000 14 H 6.150724 4.865054 6.393966 0.000000 15 Na 7.720205 7.135576 5.420571 3.760559 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): 2.0638875 0.7675574 0.5607111 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 582.8326942809 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 -1.949328 0.496074 0.044425 2 C 2 1.9255 1.100 -1.293915 1.683027 0.047900 3 N 3 1.8300 1.100 0.012968 1.916139 0.054996 4 C 4 1.9255 1.100 0.751806 0.771963 0.059207 5 C 5 1.9255 1.100 0.193762 -0.522286 0.044482 6 C 6 1.9255 1.100 -1.207191 -0.621948 0.047305 7 N 7 1.8300 1.100 1.206559 -1.463371 0.060777 8 C 8 1.9255 1.100 2.296281 -0.684320 0.077254 9 N 9 1.8300 1.100 2.112844 0.665799 0.077449 10 N 10 1.8300 1.100 -1.856515 -1.840615 -0.024322 11 H 11 1.4430 1.100 -2.809684 -1.820477 0.313268 12 H 12 1.4430 1.100 -1.322235 -2.620986 0.333537 13 H 13 1.4430 1.100 -1.940158 2.559726 0.047789 14 H 14 1.4430 1.100 3.295768 -1.109893 0.089818 15 Na 15 1.4915 1.100 3.473670 2.634310 -0.212003 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 278 RedAO= T EigKep= 2.59D-06 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Initial guess from the checkpoint file: "Ad_Na-N9_CCSD-opt.chk" B after Tr= 0.000255 0.000024 0.000019 Rot= 1.000000 0.000031 -0.000005 0.000099 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= 6169068. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1425. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 584 403. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 1425. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 1274 637. Error on total polarization charges = 0.01523 SCF Done: E(RHF) = -626.001050201 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 0.16509236D+03 Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 6440688521 LASXX= 213501400 LTotXX= 213501400 LenRXX= 429410550 LTotAB= 215909150 MaxLAS= 261941425 LenRXY= 0 NonZer= 642911950 LenScr= 968150016 LnRSAI= 261941425 LnScr1= 394452992 LExtra= 0 Total= 2053954983 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 = 0.7671831455D-01 E2= -0.2172139654D+00 alpha-beta T2 = 0.3742415925D+00 E2= -0.1117677433D+01 beta-beta T2 = 0.7671831455D-01 E2= -0.2172139654D+00 ANorm= 0.1235992808D+01 E2 = -0.1552105364D+01 EUMP2 = -0.62755315556575D+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)= 0.43134138D-01 E3= 0.73873023D-02 EUMP3= -0.62754576826D+03 E4(DQ)= 0.35954608D-02 UMP4(DQ)= -0.62754217280D+03 E4(SDQ)= -0.17367658D-01 UMP4(SDQ)= -0.62756313592D+03 DE(Corr)= -1.5011676 E(Corr)= -627.50221778 NORM(A)= 0.12233919D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5562427 E(CORR)= -627.55729288 Delta=-5.51D-02 NORM(A)= 0.12440506D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5549453 E(CORR)= -627.55599547 Delta= 1.30D-03 NORM(A)= 0.12489445D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5594964 E(CORR)= -627.56054657 Delta=-4.55D-03 NORM(A)= 0.12506913D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5600660 E(CORR)= -627.56111616 Delta=-5.70D-04 NORM(A)= 0.12514711D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601390 E(CORR)= -627.56118919 Delta=-7.30D-05 NORM(A)= 0.12516596D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601508 E(CORR)= -627.56120103 Delta=-1.18D-05 NORM(A)= 0.12516762D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601523 E(CORR)= -627.56120255 Delta=-1.52D-06 NORM(A)= 0.12517061D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601448 E(CORR)= -627.56119502 Delta= 7.53D-06 NORM(A)= 0.12517052D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601502 E(CORR)= -627.56120045 Delta=-5.43D-06 NORM(A)= 0.12517083D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601503 E(CORR)= -627.56120055 Delta=-9.84D-08 NORM(A)= 0.12517103D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601522 E(CORR)= -627.56120240 Delta=-1.85D-06 NORM(A)= 0.12517117D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601525 E(CORR)= -627.56120271 Delta=-3.09D-07 NORM(A)= 0.12517127D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601528 E(CORR)= -627.56120299 Delta=-2.81D-07 NORM(A)= 0.12517132D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601529 E(CORR)= -627.56120308 Delta=-9.09D-08 NORM(A)= 0.12517134D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601529 E(CORR)= -627.56120311 Delta=-2.30D-08 NORM(A)= 0.12517135D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601529 E(CORR)= -627.56120311 Delta=-7.00D-09 NORM(A)= 0.12517136D+01 Wavefunction amplitudes converged. E(Corr)= -627.56120311 Largest amplitude= 2.37D-02 Z-amplitude iterations Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083369 E(Z)= -627.50938706 Delta= 5.18D-02 NORM(A)= 0.12518421D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083556 E(Z)= -627.50940582 Delta=-1.88D-05 NORM(A)= 0.12519635D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083616 E(Z)= -627.50941178 Delta=-5.96D-06 NORM(A)= 0.12534483D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5085351 E(Z)= -627.50958533 Delta=-1.74D-04 NORM(A)= 0.12522006D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083915 E(Z)= -627.50944175 Delta= 1.44D-04 NORM(A)= 0.12302633D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5058015 E(Z)= -627.50685172 Delta= 2.59D-03 NORM(A)= 0.12302517D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057971 E(Z)= -627.50684727 Delta= 4.45D-06 NORM(A)= 0.12302522D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057979 E(Z)= -627.50684814 Delta=-8.68D-07 NORM(A)= 0.12302508D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057989 E(Z)= -627.50684910 Delta=-9.66D-07 NORM(A)= 0.12302520D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057980 E(Z)= -627.50684823 Delta= 8.70D-07 NORM(A)= 0.12302528D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057985 E(Z)= -627.50684869 Delta=-4.58D-07 NORM(A)= 0.12302531D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057985 E(Z)= -627.50684871 Delta=-2.34D-08 NORM(A)= 0.12302532D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057985 E(Z)= -627.50684868 Delta= 2.86D-08 NORM(A)= 0.12302532D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057985 E(Z)= -627.50684871 Delta=-2.83D-08 NORM(A)= 0.12302532D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057985 E(Z)= -627.50684870 Delta= 1.39D-08 NORM(A)= 0.12302532D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057985 E(Z)= -627.50684870 Delta=-5.44D-09 NORM(A)= 0.12302532D+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=2.44D-03 Max=3.78D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.38D-04 Max=1.20D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.45D-04 Max=4.23D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.51D-05 Max=1.80D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.42D-05 Max=5.61D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.74D-06 Max=1.63D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.34D-06 Max=3.88D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.10D-06 Max=2.28D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.91D-07 Max=5.52D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-07 Max=2.63D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.62D-08 Max=9.23D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.20D-08 Max=1.73D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.23D-09 Max=6.75D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.69D-09 Max=3.33D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.44D-10 Max=1.49D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.43D-10 Max=3.80D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.47D-11 Max=2.12D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.48D-11 Max=4.35D-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 0.000038923 -0.000082989 0.000013399 2 6 0.000087086 0.000100405 -0.000008828 3 7 -0.000112925 -0.000069255 -0.000015095 4 6 0.000073817 -0.000019186 -0.000001875 5 6 -0.000010173 0.000024146 0.000029086 6 6 -0.000066460 0.000027561 -0.000031969 7 7 -0.000004609 0.000067783 0.000015409 8 6 0.000078174 -0.000033614 0.000006744 9 7 -0.000132025 -0.000028413 -0.000038931 10 7 0.000043752 0.000026652 0.000039827 11 1 -0.000014824 -0.000027462 0.000009569 12 1 0.000008679 -0.000022424 0.000014461 13 1 -0.000011393 -0.000037306 -0.000012419 14 1 -0.000013792 0.000030813 -0.000008433 15 11 0.000035771 0.000043289 -0.000010943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132025 RMS 0.000047556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087975 RMS 0.000022393 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= -4.22D-07 DEPred=-2.79D-07 R= 1.51D+00 Trust test= 1.51D+00 RLast= 3.38D-03 DXMaxT set to 3.19D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00941 0.01841 0.02051 0.02084 0.02136 Eigenvalues --- 0.02242 0.02302 0.02327 0.02485 0.02563 Eigenvalues --- 0.03006 0.04119 0.05127 0.05642 0.15854 Eigenvalues --- 0.16005 0.16048 0.16482 0.22913 0.24000 Eigenvalues --- 0.25081 0.25142 0.26099 0.33997 0.35444 Eigenvalues --- 0.36309 0.36783 0.43210 0.45271 0.46089 Eigenvalues --- 0.46643 0.46994 0.48390 0.51407 0.52190 Eigenvalues --- 0.54479 0.56182 0.59695 0.63705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.95041040D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.81832 -0.59445 -0.44993 0.22606 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00072948 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56226 0.00003 0.00026 -0.00005 0.00021 2.56247 R2 2.53586 -0.00006 -0.00006 -0.00008 -0.00014 2.53572 R3 2.50867 -0.00009 -0.00023 -0.00001 -0.00024 2.50842 R4 2.05818 -0.00002 -0.00002 -0.00003 -0.00005 2.05813 R5 2.57380 -0.00001 0.00036 -0.00019 0.00018 2.57398 R6 2.66358 -0.00003 -0.00048 0.00021 -0.00027 2.66331 R7 2.58003 -0.00004 0.00007 -0.00012 -0.00005 2.57998 R8 2.65411 0.00001 0.00005 0.00003 0.00008 2.65419 R9 2.61279 -0.00002 0.00031 -0.00019 0.00012 2.61291 R10 2.61295 -0.00001 -0.00017 0.00004 -0.00013 2.61283 R11 2.53159 -0.00001 -0.00011 0.00005 -0.00005 2.53153 R12 2.57480 -0.00001 0.00008 -0.00003 0.00005 2.57485 R13 2.05298 -0.00002 -0.00003 -0.00002 -0.00005 2.05293 R14 4.55525 0.00005 0.00078 0.00038 0.00116 4.55641 R15 1.91124 0.00002 0.00001 0.00001 0.00002 1.91127 R16 1.91086 0.00001 0.00001 -0.00000 0.00000 1.91087 A1 2.05106 0.00001 -0.00005 0.00002 -0.00003 2.05102 A2 2.25183 -0.00001 0.00002 -0.00002 0.00000 2.25183 A3 2.00186 -0.00001 -0.00016 -0.00001 -0.00017 2.00169 A4 2.02949 0.00003 0.00014 0.00003 0.00017 2.02966 A5 1.96766 0.00003 0.00001 0.00007 0.00008 1.96774 A6 2.16105 -0.00003 -0.00012 -0.00004 -0.00016 2.16090 A7 2.22199 0.00002 -0.00004 0.00008 0.00004 2.22203 A8 1.90014 0.00001 0.00016 -0.00004 0.00012 1.90026 A9 2.04885 0.00002 0.00024 -0.00006 0.00018 2.04903 A10 1.91225 -0.00002 -0.00001 -0.00006 -0.00007 1.91218 A11 2.32176 0.00000 -0.00022 0.00012 -0.00011 2.32165 A12 2.08578 -0.00002 -0.00009 0.00002 -0.00007 2.08571 A13 2.06517 0.00003 0.00019 -0.00004 0.00015 2.06532 A14 2.13040 -0.00001 -0.00008 0.00001 -0.00007 2.13033 A15 1.77234 0.00003 -0.00006 0.00011 0.00005 1.77239 A16 2.05638 -0.00004 0.00001 -0.00011 -0.00009 2.05629 A17 2.11847 0.00003 0.00004 0.00007 0.00011 2.11858 A18 2.10834 0.00001 -0.00005 0.00003 -0.00002 2.10832 A19 1.78366 0.00002 -0.00010 0.00009 -0.00001 1.78365 A20 2.09171 0.00004 0.00111 0.00035 0.00146 2.09316 A21 2.39377 -0.00005 -0.00102 -0.00039 -0.00140 2.39237 A22 1.99076 0.00003 0.00036 -0.00004 0.00032 1.99108 A23 1.99734 0.00002 0.00040 -0.00015 0.00026 1.99759 A24 1.97707 -0.00002 0.00029 -0.00013 0.00016 1.97724 D1 -0.00105 -0.00000 -0.00015 0.00006 -0.00009 -0.00114 D2 -3.13913 -0.00000 0.00006 -0.00014 -0.00008 -3.13921 D3 -0.00753 0.00000 0.00014 -0.00002 0.00012 -0.00741 D4 -3.08556 0.00000 -0.00006 0.00007 0.00001 -3.08555 D5 -0.00008 -0.00000 0.00011 -0.00006 0.00005 -0.00003 D6 3.13795 -0.00000 -0.00010 0.00014 0.00005 3.13800 D7 0.01015 -0.00000 -0.00009 0.00003 -0.00005 0.01009 D8 -3.13165 -0.00000 0.00005 0.00002 0.00006 -3.13158 D9 -0.01840 0.00000 0.00010 -0.00001 0.00009 -0.01831 D10 -3.13609 -0.00000 -0.00001 -0.00002 -0.00003 -3.13612 D11 3.12337 0.00000 -0.00002 0.00000 -0.00001 3.12335 D12 0.00567 -0.00000 -0.00012 -0.00001 -0.00013 0.00554 D13 3.13833 0.00000 0.00007 -0.00002 0.00005 3.13838 D14 -0.15294 0.00001 -0.00009 0.00020 0.00012 -0.15282 D15 -0.00344 0.00000 0.00019 -0.00003 0.00016 -0.00328 D16 2.98848 0.00001 0.00003 0.00019 0.00022 2.98869 D17 0.01641 -0.00001 -0.00012 0.00000 -0.00012 0.01629 D18 3.09198 -0.00000 0.00010 -0.00010 0.00000 3.09198 D19 3.12720 0.00000 0.00002 0.00002 0.00004 3.12723 D20 -0.08042 0.00000 0.00024 -0.00008 0.00015 -0.08027 D21 -0.00513 -0.00000 -0.00002 0.00005 0.00004 -0.00510 D22 -3.11770 -0.00001 -0.00015 0.00004 -0.00011 -3.11781 D23 -0.43018 0.00001 0.00092 -0.00022 0.00069 -0.42948 D24 -2.74645 -0.00001 -0.00031 0.00017 -0.00014 -2.74659 D25 2.77669 0.00001 0.00071 -0.00012 0.00059 2.77728 D26 0.46043 -0.00001 -0.00052 0.00027 -0.00025 0.46017 D27 0.00319 0.00000 0.00015 -0.00008 0.00007 0.00326 D28 -3.13812 -0.00000 -0.00003 -0.00004 -0.00007 -3.13819 D29 0.00013 -0.00000 -0.00022 0.00007 -0.00015 -0.00002 D30 -2.95010 -0.00002 -0.00036 -0.00033 -0.00068 -2.95078 D31 3.14144 0.00000 -0.00004 0.00004 -0.00001 3.14143 D32 0.19121 -0.00002 -0.00018 -0.00037 -0.00054 0.19067 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.005091 0.001800 NO RMS Displacement 0.000730 0.001200 YES Predicted change in Energy=-1.431073D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.949644 0.495920 0.044580 2 6 0 -1.294287 1.683029 0.047887 3 7 0 0.012446 1.916243 0.054879 4 6 0 0.751534 0.772118 0.059105 5 6 0 0.193568 -0.522009 0.044552 6 6 0 -1.207408 -0.621947 0.047431 7 7 0 1.206495 -1.463050 0.060774 8 6 0 2.296170 -0.683979 0.077088 9 7 0 2.112560 0.666142 0.077328 10 7 0 -1.856376 -1.840737 -0.024030 11 1 0 -2.809757 -1.821009 0.313024 12 1 0 -1.321982 -2.621120 0.333640 13 1 0 -1.940746 2.559537 0.047725 14 1 0 3.295694 -1.109399 0.089620 15 11 0 3.476364 2.633405 -0.211721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.355998 0.000000 3 N 2.422234 1.327399 0.000000 4 C 2.715301 2.239480 1.362091 0.000000 5 C 2.372665 2.660060 2.444992 1.409363 0.000000 6 C 1.341845 2.306612 2.816115 2.404373 1.404539 7 N 3.714705 4.018941 3.584049 2.281002 1.382694 8 C 4.406830 4.300577 3.460787 2.122838 2.109082 9 N 4.065900 3.555493 2.444122 1.365266 2.257278 10 N 2.339524 3.569040 4.196858 3.692577 2.438446 11 H 2.485964 3.826908 4.690258 4.412661 3.283206 12 H 3.192718 4.313713 4.737728 3.986089 2.605136 13 H 2.063639 1.089117 2.056413 3.231620 3.748497 14 H 5.485676 5.372831 4.464911 3.164456 3.157568 15 Na 5.837473 4.871316 3.547411 3.310956 4.560598 6 7 8 9 10 6 C 0.000000 7 N 2.556278 0.000000 8 C 3.504252 1.339630 0.000000 9 N 3.561215 2.314020 1.362550 0.000000 10 N 1.382649 3.087234 4.311838 4.695441 0.000000 11 H 2.018864 4.040055 5.236315 5.520025 1.011400 12 H 2.022804 2.794419 4.112099 4.761078 1.011188 13 H 3.264908 5.107494 5.335983 4.473824 4.401668 14 H 4.529604 2.119116 1.086364 2.133660 5.204958 15 Na 5.709832 4.691215 3.532889 2.411148 6.963568 11 12 13 14 15 11 H 0.000000 12 H 1.689401 0.000000 13 H 4.473784 5.225306 0.000000 14 H 6.150839 4.864954 6.393993 0.000000 15 Na 7.722206 7.136636 5.423822 3.759259 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): 2.0644292 0.7671566 0.5605323 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 582.8037473408 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 -1.949644 0.495920 0.044580 2 C 2 1.9255 1.100 -1.294287 1.683029 0.047887 3 N 3 1.8300 1.100 0.012446 1.916243 0.054879 4 C 4 1.9255 1.100 0.751534 0.772118 0.059105 5 C 5 1.9255 1.100 0.193568 -0.522009 0.044552 6 C 6 1.9255 1.100 -1.207408 -0.621947 0.047431 7 N 7 1.8300 1.100 1.206495 -1.463050 0.060774 8 C 8 1.9255 1.100 2.296170 -0.683979 0.077088 9 N 9 1.8300 1.100 2.112560 0.666142 0.077328 10 N 10 1.8300 1.100 -1.856376 -1.840737 -0.024030 11 H 11 1.4430 1.100 -2.809757 -1.821009 0.313024 12 H 12 1.4430 1.100 -1.321982 -2.621120 0.333640 13 H 13 1.4430 1.100 -1.940746 2.559537 0.047725 14 H 14 1.4430 1.100 3.295694 -1.109399 0.089620 15 Na 15 1.4915 1.100 3.476364 2.633405 -0.211721 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 278 RedAO= T EigKep= 2.60D-06 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Initial guess from the checkpoint file: "Ad_Na-N9_CCSD-opt.chk" B after Tr= 0.000252 0.000076 0.000077 Rot= 1.000000 0.000005 0.000009 0.000075 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= 6169068. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1161 313. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 403 321. Error on total polarization charges = 0.01523 SCF Done: E(RHF) = -626.001058568 A.U. after 9 cycles NFock= 9 Conv=0.90D-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 0.16505129D+03 Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 6440688535 LASXX= 213501400 LTotXX= 213501400 LenRXX= 429410550 LTotAB= 215909150 MaxLAS= 261941425 LenRXY= 0 NonZer= 642911950 LenScr= 968150016 LnRSAI= 261941425 LnScr1= 394452992 LExtra= 0 Total= 2053954983 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 = 0.7671602296D-01 E2= -0.2172118505D+00 alpha-beta T2 = 0.3742335595D+00 E2= -0.1117670389D+01 beta-beta T2 = 0.7671602296D-01 E2= -0.2172118505D+00 ANorm= 0.1235987704D+01 E2 = -0.1552094090D+01 EUMP2 = -0.62755315265708D+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)= 0.43131526D-01 E3= 0.73837192D-02 EUMP3= -0.62754576894D+03 E4(DQ)= 0.35944172D-02 UMP4(DQ)= -0.62754217452D+03 E4(SDQ)= -0.17367466D-01 UMP4(SDQ)= -0.62756313640D+03 DE(Corr)= -1.5011626 E(Corr)= -627.50222112 NORM(A)= 0.12233889D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5562340 E(CORR)= -627.55729253 Delta=-5.51D-02 NORM(A)= 0.12440466D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5549377 E(CORR)= -627.55599623 Delta= 1.30D-03 NORM(A)= 0.12489400D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5594883 E(CORR)= -627.56054691 Delta=-4.55D-03 NORM(A)= 0.12506865D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5600578 E(CORR)= -627.56111640 Delta=-5.69D-04 NORM(A)= 0.12514661D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601309 E(CORR)= -627.56118942 Delta=-7.30D-05 NORM(A)= 0.12516545D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601427 E(CORR)= -627.56120125 Delta=-1.18D-05 NORM(A)= 0.12516711D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601442 E(CORR)= -627.56120277 Delta=-1.52D-06 NORM(A)= 0.12517009D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601367 E(CORR)= -627.56119524 Delta= 7.53D-06 NORM(A)= 0.12517000D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601421 E(CORR)= -627.56120067 Delta=-5.43D-06 NORM(A)= 0.12517031D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601422 E(CORR)= -627.56120076 Delta=-9.88D-08 NORM(A)= 0.12517051D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601441 E(CORR)= -627.56120262 Delta=-1.85D-06 NORM(A)= 0.12517066D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601444 E(CORR)= -627.56120293 Delta=-3.08D-07 NORM(A)= 0.12517076D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601446 E(CORR)= -627.56120321 Delta=-2.81D-07 NORM(A)= 0.12517080D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601447 E(CORR)= -627.56120330 Delta=-9.08D-08 NORM(A)= 0.12517083D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601448 E(CORR)= -627.56120332 Delta=-2.26D-08 NORM(A)= 0.12517084D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601448 E(CORR)= -627.56120333 Delta=-7.42D-09 NORM(A)= 0.12517084D+01 Wavefunction amplitudes converged. E(Corr)= -627.56120333 Largest amplitude= 2.37D-02 Z-amplitude iterations Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083314 E(Z)= -627.50939000 Delta= 5.18D-02 NORM(A)= 0.12518058D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083457 E(Z)= -627.50940423 Delta=-1.42D-05 NORM(A)= 0.12518315D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083436 E(Z)= -627.50940218 Delta= 2.05D-06 NORM(A)= 0.12520308D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083684 E(Z)= -627.50942696 Delta=-2.48D-05 NORM(A)= 0.12519102D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083541 E(Z)= -627.50941268 Delta= 1.43D-05 NORM(A)= 0.12302594D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057958 E(Z)= -627.50685434 Delta= 2.56D-03 NORM(A)= 0.12302486D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057915 E(Z)= -627.50685006 Delta= 4.28D-06 NORM(A)= 0.12302484D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057927 E(Z)= -627.50685123 Delta=-1.18D-06 NORM(A)= 0.12302472D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057930 E(Z)= -627.50685154 Delta=-3.08D-07 NORM(A)= 0.12302483D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057923 E(Z)= -627.50685091 Delta= 6.29D-07 NORM(A)= 0.12302491D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057927 E(Z)= -627.50685128 Delta=-3.63D-07 NORM(A)= 0.12302493D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057927 E(Z)= -627.50685128 Delta= 1.87D-09 NORM(A)= 0.12302494D+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=2.44D-03 Max=3.77D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.38D-04 Max=1.20D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.45D-04 Max=4.23D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.51D-05 Max=1.80D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.42D-05 Max=5.61D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.74D-06 Max=1.63D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.34D-06 Max=3.89D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.10D-06 Max=2.28D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.90D-07 Max=5.52D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-07 Max=2.63D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.62D-08 Max=9.24D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.20D-08 Max=1.73D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.23D-09 Max=6.75D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.69D-09 Max=3.33D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.44D-10 Max=1.49D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.43D-10 Max=3.80D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.46D-11 Max=2.13D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.48D-11 Max=4.36D-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 0.000024926 -0.000021983 0.000005022 2 6 -0.000008128 0.000014801 -0.000007863 3 7 -0.000006491 -0.000060450 -0.000015368 4 6 0.000040641 0.000102428 0.000012685 5 6 0.000032296 -0.000106051 0.000021380 6 6 -0.000023770 0.000019757 -0.000013184 7 7 -0.000046505 0.000048207 0.000009211 8 6 0.000043596 0.000014212 0.000024622 9 7 -0.000091225 -0.000021408 -0.000059127 10 7 0.000013621 -0.000003758 0.000026832 11 1 0.000009478 -0.000014461 0.000011422 12 1 0.000009174 -0.000005492 0.000013796 13 1 -0.000010570 -0.000013452 -0.000010762 14 1 -0.000000495 0.000017444 -0.000010087 15 11 0.000013452 0.000030206 -0.000008580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106051 RMS 0.000034891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057906 RMS 0.000014485 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= -2.17D-07 DEPred=-1.43D-07 R= 1.51D+00 Trust test= 1.51D+00 RLast= 2.84D-03 DXMaxT set to 3.19D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00859 0.01834 0.01932 0.02090 0.02095 Eigenvalues --- 0.02244 0.02313 0.02322 0.02455 0.02563 Eigenvalues --- 0.02629 0.03100 0.05178 0.05583 0.15925 Eigenvalues --- 0.16003 0.16050 0.16258 0.23313 0.24271 Eigenvalues --- 0.24998 0.25345 0.26088 0.30556 0.35214 Eigenvalues --- 0.36120 0.39157 0.43291 0.45385 0.46099 Eigenvalues --- 0.46810 0.47323 0.49836 0.51672 0.52202 Eigenvalues --- 0.55163 0.56195 0.57807 0.68089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.36108760D-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: 1.71297 -0.71297 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041502 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56247 -0.00000 0.00015 -0.00005 0.00010 2.56256 R2 2.53572 -0.00002 -0.00010 0.00003 -0.00007 2.53565 R3 2.50842 -0.00001 -0.00017 0.00004 -0.00013 2.50829 R4 2.05813 -0.00000 -0.00004 0.00001 -0.00002 2.05811 R5 2.57398 -0.00004 0.00012 -0.00008 0.00004 2.57402 R6 2.66331 0.00005 -0.00019 0.00016 -0.00004 2.66327 R7 2.57998 -0.00004 -0.00004 -0.00005 -0.00008 2.57990 R8 2.65419 0.00000 0.00006 -0.00001 0.00005 2.65424 R9 2.61291 -0.00006 0.00009 -0.00012 -0.00003 2.61288 R10 2.61283 -0.00000 -0.00009 0.00001 -0.00008 2.61275 R11 2.53153 0.00001 -0.00004 0.00003 -0.00001 2.53152 R12 2.57485 -0.00000 0.00003 -0.00002 0.00001 2.57486 R13 2.05293 -0.00001 -0.00004 -0.00000 -0.00004 2.05289 R14 4.55641 0.00003 0.00083 0.00007 0.00090 4.55731 R15 1.91127 -0.00000 0.00002 -0.00002 -0.00000 1.91127 R16 1.91087 -0.00000 0.00000 -0.00001 -0.00000 1.91086 A1 2.05102 0.00001 -0.00002 0.00006 0.00003 2.05105 A2 2.25183 -0.00001 0.00000 -0.00005 -0.00005 2.25178 A3 2.00169 0.00000 -0.00012 0.00006 -0.00006 2.00163 A4 2.02966 0.00001 0.00012 -0.00001 0.00011 2.02977 A5 1.96774 0.00002 0.00006 0.00002 0.00008 1.96782 A6 2.16090 -0.00001 -0.00011 0.00005 -0.00007 2.16083 A7 2.22203 0.00002 0.00003 0.00004 0.00006 2.22210 A8 1.90026 -0.00001 0.00008 -0.00008 0.00000 1.90026 A9 2.04903 -0.00001 0.00013 -0.00009 0.00004 2.04907 A10 1.91218 0.00000 -0.00005 0.00005 -0.00000 1.91218 A11 2.32165 0.00001 -0.00008 0.00005 -0.00003 2.32162 A12 2.08571 0.00000 -0.00005 0.00002 -0.00003 2.08568 A13 2.06532 0.00001 0.00011 0.00000 0.00011 2.06543 A14 2.13033 -0.00001 -0.00005 -0.00002 -0.00007 2.13026 A15 1.77239 0.00001 0.00004 -0.00001 0.00002 1.77241 A16 2.05629 -0.00001 -0.00007 0.00001 -0.00006 2.05623 A17 2.11858 0.00001 0.00008 -0.00002 0.00006 2.11864 A18 2.10832 0.00000 -0.00001 0.00001 0.00000 2.10832 A19 1.78365 0.00001 -0.00001 0.00004 0.00004 1.78369 A20 2.09316 0.00002 0.00104 -0.00031 0.00073 2.09390 A21 2.39237 -0.00003 -0.00100 0.00039 -0.00061 2.39176 A22 1.99108 0.00001 0.00023 -0.00000 0.00022 1.99131 A23 1.99759 0.00000 0.00018 0.00003 0.00021 1.99780 A24 1.97724 -0.00000 0.00012 0.00002 0.00014 1.97738 D1 -0.00114 0.00000 -0.00006 0.00001 -0.00005 -0.00119 D2 -3.13921 -0.00000 -0.00006 0.00014 0.00008 -3.13914 D3 -0.00741 0.00000 0.00008 0.00013 0.00022 -0.00720 D4 -3.08555 0.00000 0.00001 0.00006 0.00007 -3.08548 D5 -0.00003 -0.00000 0.00004 -0.00005 -0.00001 -0.00003 D6 3.13800 -0.00000 0.00003 -0.00017 -0.00014 3.13786 D7 0.01009 -0.00000 -0.00004 -0.00007 -0.00011 0.00999 D8 -3.13158 -0.00000 0.00005 -0.00020 -0.00016 -3.13174 D9 -0.01831 0.00000 0.00006 0.00020 0.00027 -0.01804 D10 -3.13612 -0.00000 -0.00002 0.00001 -0.00001 -3.13613 D11 3.12335 0.00001 -0.00001 0.00032 0.00031 3.12366 D12 0.00554 0.00000 -0.00009 0.00012 0.00003 0.00557 D13 3.13838 -0.00000 0.00004 -0.00003 0.00001 3.13839 D14 -0.15282 0.00001 0.00008 0.00067 0.00075 -0.15207 D15 -0.00328 -0.00000 0.00011 -0.00015 -0.00004 -0.00332 D16 2.98869 0.00001 0.00016 0.00055 0.00070 2.98940 D17 0.01629 -0.00000 -0.00008 -0.00023 -0.00032 0.01598 D18 3.09198 -0.00000 0.00000 -0.00016 -0.00016 3.09182 D19 3.12723 -0.00000 0.00003 0.00002 0.00005 3.12728 D20 -0.08027 0.00000 0.00011 0.00010 0.00021 -0.08006 D21 -0.00510 -0.00000 0.00002 -0.00003 -0.00001 -0.00510 D22 -3.11781 -0.00000 -0.00008 -0.00027 -0.00035 -3.11816 D23 -0.42948 0.00000 0.00049 0.00001 0.00050 -0.42898 D24 -2.74659 -0.00000 -0.00010 -0.00006 -0.00016 -2.74675 D25 2.77728 0.00000 0.00042 -0.00007 0.00035 2.77763 D26 0.46017 -0.00000 -0.00018 -0.00013 -0.00031 0.45986 D27 0.00326 -0.00000 0.00005 -0.00007 -0.00002 0.00324 D28 -3.13819 -0.00000 -0.00005 0.00007 0.00002 -3.13817 D29 -0.00002 0.00001 -0.00011 0.00014 0.00004 0.00002 D30 -2.95078 -0.00002 -0.00049 -0.00063 -0.00112 -2.95191 D31 3.14143 0.00000 -0.00001 -0.00000 -0.00001 3.14143 D32 0.19067 -0.00002 -0.00039 -0.00078 -0.00117 0.18950 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002709 0.001800 NO RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-6.805296D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.949769 0.495856 0.044683 2 6 0 -1.294467 1.683054 0.047791 3 7 0 0.012194 1.916279 0.054651 4 6 0 0.751403 0.772207 0.058970 5 6 0 0.193480 -0.521920 0.044756 6 6 0 -1.207515 -0.621952 0.047554 7 7 0 1.206424 -1.462916 0.060968 8 6 0 2.296092 -0.683837 0.076935 9 7 0 2.112390 0.666280 0.076930 10 7 0 -1.856295 -1.840803 -0.023783 11 1 0 -2.809827 -1.821304 0.312858 12 1 0 -1.321875 -2.621239 0.333724 13 1 0 -1.941030 2.559470 0.047696 14 1 0 3.295628 -1.109181 0.089340 15 11 0 3.477797 2.633149 -0.211191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.356049 0.000000 3 N 2.422189 1.327330 0.000000 4 C 2.715309 2.239498 1.362113 0.000000 5 C 2.372633 2.660058 2.444949 1.409342 0.000000 6 C 1.341807 2.306646 2.816089 2.404406 1.404564 7 N 3.714648 4.018925 3.584018 2.280969 1.382676 8 C 4.406819 4.300598 3.460823 2.122841 2.109083 9 N 4.065861 3.555469 2.444140 1.365222 2.257226 10 N 2.339530 3.569081 4.196792 3.692527 2.438386 11 H 2.486131 3.827153 4.690415 4.412835 3.283311 12 H 3.192817 4.313867 4.737794 3.986157 2.605176 13 H 2.063635 1.089104 2.056410 3.231660 3.748480 14 H 5.485648 5.372828 4.464925 3.164431 3.157560 15 Na 5.838833 4.872808 3.548941 3.311996 4.561437 6 7 8 9 10 6 C 0.000000 7 N 2.556267 0.000000 8 C 3.504276 1.339625 0.000000 9 N 3.561204 2.313980 1.362557 0.000000 10 N 1.382607 3.087107 4.311732 4.695324 0.000000 11 H 2.018969 4.040070 5.236401 5.520141 1.011400 12 H 2.022899 2.794353 4.112074 4.761082 1.011186 13 H 3.264887 5.107468 5.336019 4.473839 4.401669 14 H 4.529617 2.119129 1.086344 2.133651 5.204842 15 Na 5.710935 4.691583 3.532965 2.411623 6.964474 11 12 13 14 15 11 H 0.000000 12 H 1.689477 0.000000 13 H 4.473958 5.225410 0.000000 14 H 6.150907 4.864913 6.394006 0.000000 15 Na 7.723405 7.137393 5.425508 3.758795 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): 2.0646914 0.7669329 0.5604248 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 582.7868501347 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 -1.949769 0.495856 0.044683 2 C 2 1.9255 1.100 -1.294467 1.683054 0.047791 3 N 3 1.8300 1.100 0.012194 1.916279 0.054651 4 C 4 1.9255 1.100 0.751403 0.772207 0.058970 5 C 5 1.9255 1.100 0.193480 -0.521920 0.044756 6 C 6 1.9255 1.100 -1.207515 -0.621952 0.047554 7 N 7 1.8300 1.100 1.206424 -1.462916 0.060968 8 C 8 1.9255 1.100 2.296092 -0.683837 0.076935 9 N 9 1.8300 1.100 2.112390 0.666280 0.076930 10 N 10 1.8300 1.100 -1.856295 -1.840803 -0.023783 11 H 11 1.4430 1.100 -2.809827 -1.821304 0.312858 12 H 12 1.4430 1.100 -1.321875 -2.621239 0.333724 13 H 13 1.4430 1.100 -1.941030 2.559470 0.047696 14 H 14 1.4430 1.100 3.295628 -1.109181 0.089340 15 Na 15 1.4915 1.100 3.477797 2.633149 -0.211191 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 278 RedAO= T EigKep= 2.60D-06 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Initial guess from the checkpoint file: "Ad_Na-N9_CCSD-opt.chk" B after Tr= 0.000149 0.000064 0.000080 Rot= 1.000000 0.000003 0.000018 0.000034 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= 6169068. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 777. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 584 403. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 777. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1095 751. Error on total polarization charges = 0.01523 SCF Done: E(RHF) = -626.001064918 A.U. after 9 cycles NFock= 9 Conv=0.79D-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 0.16505990D+03 Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 6440688535 LASXX= 213501400 LTotXX= 213501400 LenRXX= 429410550 LTotAB= 215909150 MaxLAS= 261941425 LenRXY= 0 NonZer= 642911950 LenScr= 968150016 LnRSAI= 261941425 LnScr1= 394452992 LExtra= 0 Total= 2053954983 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 = 0.7671497702D-01 E2= -0.2172112423D+00 alpha-beta T2 = 0.3742282129D+00 E2= -0.1117665322D+01 beta-beta T2 = 0.7671497702D-01 E2= -0.2172112423D+00 ANorm= 0.1235984695D+01 E2 = -0.1552087807D+01 EUMP2 = -0.62755315272539D+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)= 0.43130293D-01 E3= 0.73829232D-02 EUMP3= -0.62754576980D+03 E4(DQ)= 0.35939171D-02 UMP4(DQ)= -0.62754217589D+03 E4(SDQ)= -0.17366745D-01 UMP4(SDQ)= -0.62756313655D+03 DE(Corr)= -1.5011583 E(Corr)= -627.50222327 NORM(A)= 0.12233861D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5562277 E(CORR)= -627.55729264 Delta=-5.51D-02 NORM(A)= 0.12440430D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5549318 E(CORR)= -627.55599675 Delta= 1.30D-03 NORM(A)= 0.12489359D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5594822 E(CORR)= -627.56054711 Delta=-4.55D-03 NORM(A)= 0.12506822D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5600516 E(CORR)= -627.56111652 Delta=-5.69D-04 NORM(A)= 0.12514616D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601246 E(CORR)= -627.56118952 Delta=-7.30D-05 NORM(A)= 0.12516499D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601364 E(CORR)= -627.56120135 Delta=-1.18D-05 NORM(A)= 0.12516665D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601379 E(CORR)= -627.56120286 Delta=-1.52D-06 NORM(A)= 0.12516964D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601304 E(CORR)= -627.56119534 Delta= 7.53D-06 NORM(A)= 0.12516955D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601358 E(CORR)= -627.56120076 Delta=-5.43D-06 NORM(A)= 0.12516986D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601359 E(CORR)= -627.56120086 Delta=-9.90D-08 NORM(A)= 0.12517006D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601378 E(CORR)= -627.56120272 Delta=-1.85D-06 NORM(A)= 0.12517020D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601381 E(CORR)= -627.56120302 Delta=-3.08D-07 NORM(A)= 0.12517030D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601384 E(CORR)= -627.56120331 Delta=-2.81D-07 NORM(A)= 0.12517035D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601385 E(CORR)= -627.56120340 Delta=-9.09D-08 NORM(A)= 0.12517037D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601385 E(CORR)= -627.56120342 Delta=-2.33D-08 NORM(A)= 0.12517038D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601385 E(CORR)= -627.56120343 Delta=-6.42D-09 NORM(A)= 0.12517038D+01 Wavefunction amplitudes converged. E(Corr)= -627.56120343 Largest amplitude= 2.37D-02 Z-amplitude iterations Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083269 E(Z)= -627.50939186 Delta= 5.18D-02 NORM(A)= 0.12518087D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083423 E(Z)= -627.50940717 Delta=-1.53D-05 NORM(A)= 0.12518292D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083393 E(Z)= -627.50940426 Delta= 2.91D-06 NORM(A)= 0.12519778D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083584 E(Z)= -627.50942328 Delta=-1.90D-05 NORM(A)= 0.12519731D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083572 E(Z)= -627.50942212 Delta= 1.16D-06 NORM(A)= 0.12302569D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057911 E(Z)= -627.50685607 Delta= 2.57D-03 NORM(A)= 0.12302463D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057872 E(Z)= -627.50685215 Delta= 3.91D-06 NORM(A)= 0.12302456D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057885 E(Z)= -627.50685346 Delta=-1.30D-06 NORM(A)= 0.12302439D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057884 E(Z)= -627.50685334 Delta= 1.19D-07 NORM(A)= 0.12302449D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057879 E(Z)= -627.50685283 Delta= 5.10D-07 NORM(A)= 0.12302456D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057882 E(Z)= -627.50685314 Delta=-3.08D-07 NORM(A)= 0.12302459D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057882 E(Z)= -627.50685314 Delta= 3.94D-09 NORM(A)= 0.12302460D+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=2.44D-03 Max=3.77D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.38D-04 Max=1.20D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.45D-04 Max=4.22D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.50D-05 Max=1.80D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.42D-05 Max=5.61D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.74D-06 Max=1.63D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.34D-06 Max=3.89D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.10D-06 Max=2.28D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.90D-07 Max=5.52D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-07 Max=2.63D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.62D-08 Max=9.26D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.20D-08 Max=1.73D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.22D-09 Max=6.75D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.69D-09 Max=3.32D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.44D-10 Max=1.49D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.43D-10 Max=3.80D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.46D-11 Max=2.13D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.48D-11 Max=4.37D-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 0.000001097 0.000007138 -0.000005461 2 6 -0.000049946 -0.000044984 0.000006334 3 7 0.000048111 -0.000030787 -0.000018100 4 6 0.000001407 0.000104826 0.000003996 5 6 0.000027149 -0.000115312 0.000017143 6 6 0.000009204 0.000011362 0.000010585 7 7 -0.000043878 0.000027457 0.000004632 8 6 0.000022904 0.000036952 0.000021834 9 7 -0.000037752 -0.000002277 -0.000048888 10 7 -0.000007269 -0.000017905 0.000010187 11 1 0.000019286 -0.000007328 0.000015541 12 1 0.000010736 0.000007102 0.000016375 13 1 -0.000009559 -0.000002993 -0.000016259 14 1 0.000009689 0.000009929 -0.000007927 15 11 -0.000001180 0.000016819 -0.000009992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115312 RMS 0.000031749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060583 RMS 0.000013908 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= -9.65D-08 DEPred=-6.81D-08 R= 1.42D+00 Trust test= 1.42D+00 RLast= 2.59D-03 DXMaxT set to 3.19D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00653 0.01457 0.01952 0.02080 0.02098 Eigenvalues --- 0.02246 0.02253 0.02330 0.02353 0.02490 Eigenvalues --- 0.02653 0.03185 0.05189 0.05975 0.15903 Eigenvalues --- 0.16007 0.16063 0.16637 0.22549 0.24431 Eigenvalues --- 0.25171 0.25275 0.26750 0.28323 0.35188 Eigenvalues --- 0.36130 0.39831 0.43455 0.45020 0.46100 Eigenvalues --- 0.46897 0.47507 0.49918 0.52028 0.52132 Eigenvalues --- 0.55354 0.56121 0.58239 0.73666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-9.09301662D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.17349 -1.29725 0.12376 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00040923 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56256 -0.00002 0.00009 -0.00007 0.00001 2.56258 R2 2.53565 -0.00000 -0.00007 0.00001 -0.00006 2.53559 R3 2.50829 0.00003 -0.00012 0.00008 -0.00005 2.50824 R4 2.05811 0.00000 -0.00002 0.00000 -0.00002 2.05809 R5 2.57402 -0.00005 0.00003 -0.00008 -0.00005 2.57397 R6 2.66327 0.00006 -0.00001 0.00008 0.00007 2.66334 R7 2.57990 -0.00002 -0.00009 0.00002 -0.00007 2.57982 R8 2.65424 0.00000 0.00005 -0.00001 0.00003 2.65427 R9 2.61288 -0.00005 -0.00006 -0.00004 -0.00010 2.61278 R10 2.61275 -0.00000 -0.00008 0.00004 -0.00003 2.61272 R11 2.53152 0.00002 -0.00001 0.00004 0.00003 2.53155 R12 2.57486 -0.00001 0.00001 -0.00003 -0.00002 2.57484 R13 2.05289 0.00001 -0.00004 0.00002 -0.00002 2.05287 R14 4.55731 0.00001 0.00091 -0.00015 0.00076 4.55807 R15 1.91127 -0.00001 -0.00000 -0.00000 -0.00001 1.91126 R16 1.91086 -0.00001 -0.00000 -0.00001 -0.00001 1.91085 A1 2.05105 -0.00000 0.00004 -0.00003 0.00001 2.05106 A2 2.25178 0.00001 -0.00006 0.00004 -0.00002 2.25177 A3 2.00163 0.00000 -0.00005 0.00002 -0.00003 2.00160 A4 2.02977 -0.00001 0.00011 -0.00006 0.00004 2.02981 A5 1.96782 0.00000 0.00008 -0.00003 0.00005 1.96787 A6 2.16083 0.00000 -0.00006 0.00002 -0.00004 2.16079 A7 2.22210 0.00000 0.00007 -0.00002 0.00005 2.22215 A8 1.90026 -0.00001 -0.00001 -0.00000 -0.00001 1.90024 A9 2.04907 -0.00002 0.00003 -0.00004 -0.00001 2.04906 A10 1.91218 0.00000 0.00001 -0.00003 -0.00002 1.91216 A11 2.32162 0.00002 -0.00002 0.00007 0.00004 2.32167 A12 2.08568 0.00001 -0.00003 0.00004 0.00001 2.08569 A13 2.06543 -0.00001 0.00011 -0.00009 0.00002 2.06544 A14 2.13026 0.00000 -0.00007 0.00005 -0.00003 2.13024 A15 1.77241 0.00000 0.00002 0.00003 0.00005 1.77247 A16 2.05623 0.00000 -0.00006 -0.00001 -0.00007 2.05616 A17 2.11864 -0.00000 0.00006 -0.00001 0.00004 2.11868 A18 2.10832 0.00000 0.00000 0.00002 0.00002 2.10834 A19 1.78369 0.00000 0.00004 0.00000 0.00005 1.78373 A20 2.09390 0.00001 0.00068 -0.00006 0.00062 2.09451 A21 2.39176 -0.00001 -0.00055 0.00008 -0.00046 2.39129 A22 1.99131 -0.00000 0.00022 -0.00011 0.00011 1.99142 A23 1.99780 -0.00001 0.00022 -0.00014 0.00007 1.99788 A24 1.97738 0.00001 0.00014 -0.00008 0.00006 1.97744 D1 -0.00119 0.00000 -0.00005 0.00018 0.00013 -0.00106 D2 -3.13914 -0.00000 0.00010 -0.00021 -0.00011 -3.13924 D3 -0.00720 -0.00000 0.00024 -0.00010 0.00014 -0.00706 D4 -3.08548 0.00000 0.00008 0.00005 0.00013 -3.08534 D5 -0.00003 -0.00000 -0.00001 -0.00013 -0.00015 -0.00018 D6 3.13786 0.00001 -0.00017 0.00026 0.00009 3.13795 D7 0.00999 0.00000 -0.00012 0.00002 -0.00010 0.00989 D8 -3.13174 -0.00000 -0.00019 0.00008 -0.00011 -3.13186 D9 -0.01804 0.00000 0.00030 0.00003 0.00033 -0.01771 D10 -3.13613 -0.00000 -0.00001 -0.00004 -0.00005 -3.13618 D11 3.12366 0.00000 0.00037 -0.00002 0.00035 3.12401 D12 0.00557 0.00000 0.00005 -0.00009 -0.00003 0.00554 D13 3.13839 -0.00000 0.00000 0.00002 0.00003 3.13842 D14 -0.15207 0.00001 0.00087 0.00017 0.00103 -0.15104 D15 -0.00332 -0.00000 -0.00006 0.00008 0.00001 -0.00331 D16 2.98940 0.00001 0.00080 0.00022 0.00102 2.99042 D17 0.01598 -0.00000 -0.00036 0.00001 -0.00034 0.01564 D18 3.09182 -0.00000 -0.00018 -0.00016 -0.00034 3.09148 D19 3.12728 0.00000 0.00005 0.00010 0.00015 3.12743 D20 -0.08006 -0.00000 0.00022 -0.00007 0.00015 -0.07991 D21 -0.00510 0.00000 -0.00001 0.00005 0.00004 -0.00506 D22 -3.11816 -0.00000 -0.00040 -0.00002 -0.00042 -3.11858 D23 -0.42898 -0.00000 0.00050 -0.00031 0.00019 -0.42880 D24 -2.74675 0.00000 -0.00017 0.00007 -0.00010 -2.74685 D25 2.77763 -0.00000 0.00034 -0.00015 0.00018 2.77781 D26 0.45986 0.00000 -0.00034 0.00023 -0.00010 0.45976 D27 0.00324 -0.00000 -0.00003 -0.00000 -0.00004 0.00320 D28 -3.13817 -0.00000 0.00004 -0.00002 0.00002 -3.13815 D29 0.00002 0.00000 0.00006 -0.00005 0.00002 0.00004 D30 -2.95191 -0.00001 -0.00123 -0.00021 -0.00144 -2.95334 D31 3.14143 0.00000 -0.00001 -0.00003 -0.00004 3.14139 D32 0.18950 -0.00002 -0.00130 -0.00019 -0.00149 0.18801 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002247 0.001800 NO RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-4.502559D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.949872 0.495774 0.044798 2 6 0 -1.294619 1.683008 0.047730 3 7 0 0.012013 1.916266 0.054347 4 6 0 0.751300 0.772276 0.058774 5 6 0 0.193416 -0.521911 0.045007 6 6 0 -1.207593 -0.621981 0.047742 7 7 0 1.206387 -1.462802 0.061151 8 6 0 2.296063 -0.683699 0.076693 9 7 0 2.112257 0.666396 0.076425 10 7 0 -1.856298 -1.840853 -0.023578 11 1 0 -2.809909 -1.821460 0.312836 12 1 0 -1.321879 -2.621303 0.333882 13 1 0 -1.941238 2.559370 0.047476 14 1 0 3.295617 -1.108980 0.088916 15 11 0 3.478986 2.633042 -0.210318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.356057 0.000000 3 N 2.422165 1.327305 0.000000 4 C 2.715323 2.239495 1.362086 0.000000 5 C 2.372628 2.660060 2.444934 1.409377 0.000000 6 C 1.341776 2.306631 2.816058 2.404441 1.404581 7 N 3.714601 4.018872 3.583947 2.280940 1.382624 8 C 4.406828 4.300597 3.460809 2.122846 2.109100 9 N 4.065834 3.555436 2.444113 1.365184 2.257213 10 N 2.339499 3.569057 4.196737 3.692532 2.438368 11 H 2.486178 3.827229 4.690486 4.412961 3.283371 12 H 3.192822 4.313899 4.737820 3.986243 2.605190 13 H 2.063616 1.089094 2.056409 3.231655 3.748472 14 H 5.485648 5.372816 4.464903 3.164424 3.157567 15 Na 5.839991 4.874059 3.550172 3.312873 4.562224 6 7 8 9 10 6 C 0.000000 7 N 2.556259 0.000000 8 C 3.504319 1.339640 0.000000 9 N 3.561200 2.313940 1.362549 0.000000 10 N 1.382589 3.087093 4.311747 4.695288 0.000000 11 H 2.019020 4.040126 5.236527 5.520239 1.011397 12 H 2.022925 2.794394 4.112172 4.761149 1.011180 13 H 3.264847 5.107406 5.336016 4.473814 4.401616 14 H 4.529653 2.119161 1.086334 2.133648 5.204856 15 Na 5.711899 4.691944 3.533051 2.412025 6.965333 11 12 13 14 15 11 H 0.000000 12 H 1.689505 0.000000 13 H 4.474000 5.225419 0.000000 14 H 6.151034 4.865017 6.393993 0.000000 15 Na 7.724408 7.138109 5.426851 3.758442 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): 2.0649715 0.7667321 0.5603280 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 582.7724880719 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 -1.949872 0.495774 0.044798 2 C 2 1.9255 1.100 -1.294619 1.683008 0.047730 3 N 3 1.8300 1.100 0.012013 1.916266 0.054347 4 C 4 1.9255 1.100 0.751300 0.772276 0.058774 5 C 5 1.9255 1.100 0.193416 -0.521911 0.045007 6 C 6 1.9255 1.100 -1.207593 -0.621981 0.047742 7 N 7 1.8300 1.100 1.206387 -1.462802 0.061151 8 C 8 1.9255 1.100 2.296063 -0.683699 0.076693 9 N 9 1.8300 1.100 2.112257 0.666396 0.076425 10 N 10 1.8300 1.100 -1.856298 -1.840853 -0.023578 11 H 11 1.4430 1.100 -2.809909 -1.821460 0.312836 12 H 12 1.4430 1.100 -1.321879 -2.621303 0.333882 13 H 13 1.4430 1.100 -1.941238 2.559370 0.047476 14 H 14 1.4430 1.100 3.295617 -1.108980 0.088916 15 Na 15 1.4915 1.100 3.478986 2.633042 -0.210318 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 278 RedAO= T EigKep= 2.59D-06 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Initial guess from the checkpoint file: "Ad_Na-N9_CCSD-opt.chk" B after Tr= 0.000135 0.000046 0.000092 Rot= 1.000000 -0.000015 0.000025 0.000024 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= 6169068. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 1.39D-15 for 1380 196. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 584 403. Error on total polarization charges = 0.01523 SCF Done: E(RHF) = -626.001069185 A.U. after 9 cycles NFock= 9 Conv=0.53D-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 0.16506625D+03 Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 6440688535 LASXX= 213501400 LTotXX= 213501400 LenRXX= 429410550 LTotAB= 215909150 MaxLAS= 261941425 LenRXY= 0 NonZer= 642911950 LenScr= 968150016 LnRSAI= 261941425 LnScr1= 394452992 LExtra= 0 Total= 2053954983 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 = 0.7671473773D-01 E2= -0.2172114846D+00 alpha-beta T2 = 0.3742251386D+00 E2= -0.1117662100D+01 beta-beta T2 = 0.7671473773D-01 E2= -0.2172114846D+00 ANorm= 0.1235983258D+01 E2 = -0.1552085069D+01 EUMP2 = -0.62755315425444D+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)= 0.43129973D-01 E3= 0.73835734D-02 EUMP3= -0.62754577068D+03 E4(DQ)= 0.35937220D-02 UMP4(DQ)= -0.62754217696D+03 E4(SDQ)= -0.17365864D-01 UMP4(SDQ)= -0.62756313655D+03 DE(Corr)= -1.5011553 E(Corr)= -627.50222450 NORM(A)= 0.12233839D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5562238 E(CORR)= -627.55729300 Delta=-5.51D-02 NORM(A)= 0.12440403D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5549279 E(CORR)= -627.55599710 Delta= 1.30D-03 NORM(A)= 0.12489327D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5594781 E(CORR)= -627.56054724 Delta=-4.55D-03 NORM(A)= 0.12506788D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5600474 E(CORR)= -627.56111659 Delta=-5.69D-04 NORM(A)= 0.12514581D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601204 E(CORR)= -627.56118959 Delta=-7.30D-05 NORM(A)= 0.12516464D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601322 E(CORR)= -627.56120141 Delta=-1.18D-05 NORM(A)= 0.12516630D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601337 E(CORR)= -627.56120293 Delta=-1.52D-06 NORM(A)= 0.12516928D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601262 E(CORR)= -627.56119540 Delta= 7.53D-06 NORM(A)= 0.12516920D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601316 E(CORR)= -627.56120083 Delta=-5.43D-06 NORM(A)= 0.12516950D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601317 E(CORR)= -627.56120093 Delta=-9.89D-08 NORM(A)= 0.12516970D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601336 E(CORR)= -627.56120278 Delta=-1.85D-06 NORM(A)= 0.12516985D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601339 E(CORR)= -627.56120309 Delta=-3.08D-07 NORM(A)= 0.12516995D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601342 E(CORR)= -627.56120337 Delta=-2.81D-07 NORM(A)= 0.12516999D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601343 E(CORR)= -627.56120346 Delta=-9.10D-08 NORM(A)= 0.12517002D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601343 E(CORR)= -627.56120348 Delta=-2.27D-08 NORM(A)= 0.12517003D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Corr)= -1.5601343 E(CORR)= -627.56120349 Delta=-7.11D-09 NORM(A)= 0.12517003D+01 Wavefunction amplitudes converged. E(Corr)= -627.56120349 Largest amplitude= 2.37D-02 Z-amplitude iterations Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083237 E(Z)= -627.50939288 Delta= 5.18D-02 NORM(A)= 0.12518019D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083385 E(Z)= -627.50940771 Delta=-1.48D-05 NORM(A)= 0.12519363D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083470 E(Z)= -627.50941623 Delta=-8.52D-06 NORM(A)= 0.12534296D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5085214 E(Z)= -627.50959057 Delta=-1.74D-04 NORM(A)= 0.12520383D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5083617 E(Z)= -627.50943086 Delta= 1.60D-04 NORM(A)= 0.12302535D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057882 E(Z)= -627.50685734 Delta= 2.57D-03 NORM(A)= 0.12302422D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057837 E(Z)= -627.50685289 Delta= 4.44D-06 NORM(A)= 0.12302420D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057846 E(Z)= -627.50685384 Delta=-9.42D-07 NORM(A)= 0.12302410D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057856 E(Z)= -627.50685479 Delta=-9.57D-07 NORM(A)= 0.12302422D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057847 E(Z)= -627.50685393 Delta= 8.60D-07 NORM(A)= 0.12302431D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057852 E(Z)= -627.50685440 Delta=-4.65D-07 NORM(A)= 0.12302433D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 650 NAB= 325 NAA= 0 NBB= 0. DE(Z)= -1.5057852 E(Z)= -627.50685440 Delta=-6.29D-09 NORM(A)= 0.12302434D+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=2.44D-03 Max=3.76D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.38D-04 Max=1.20D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.45D-04 Max=4.22D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.50D-05 Max=1.80D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.42D-05 Max=5.61D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.74D-06 Max=1.63D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.34D-06 Max=3.89D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.10D-06 Max=2.27D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.90D-07 Max=5.52D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-07 Max=2.63D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.62D-08 Max=9.26D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.20D-08 Max=1.73D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.22D-09 Max=6.75D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.69D-09 Max=3.32D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.44D-10 Max=1.49D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.43D-10 Max=3.80D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.46D-11 Max=2.13D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.48D-11 Max=4.38D-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 -0.000012061 0.000025850 -0.000002521 2 6 -0.000063259 -0.000059948 -0.000010786 3 7 0.000056025 0.000005321 -0.000013247 4 6 -0.000026859 0.000060972 0.000005010 5 6 0.000021202 -0.000069609 0.000010405 6 6 0.000030412 -0.000006771 0.000016021 7 7 -0.000015246 -0.000008044 0.000003737 8 6 -0.000009200 0.000040385 0.000018256 9 7 0.000007349 0.000021068 -0.000040353 10 7 -0.000012280 -0.000027857 0.000003543 11 1 0.000021880 -0.000003434 0.000019132 12 1 0.000011944 0.000006706 0.000019222 13 1 -0.000010060 0.000004563 -0.000009142 14 1 0.000013349 0.000005680 -0.000005322 15 11 -0.000013195 0.000005116 -0.000013956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069609 RMS 0.000026097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045977 RMS 0.000011646 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= -6.49D-08 DEPred=-4.50D-08 R= 1.44D+00 Trust test= 1.44D+00 RLast= 2.92D-03 DXMaxT set to 3.19D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00477 0.01281 0.01942 0.02069 0.02096 Eigenvalues --- 0.02209 0.02265 0.02328 0.02373 0.02492 Eigenvalues --- 0.02693 0.03297 0.05185 0.06246 0.15865 Eigenvalues --- 0.16010 0.16082 0.17002 0.21814 0.24198 Eigenvalues --- 0.25161 0.25280 0.26604 0.30328 0.35186 Eigenvalues --- 0.36158 0.39516 0.43337 0.44545 0.46099 Eigenvalues --- 0.47025 0.47505 0.48436 0.51678 0.52185 Eigenvalues --- 0.55307 0.56289 0.60225 0.69803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.39131793D-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: 1.76710 -0.76710 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028008 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56258 -0.00002 0.00001 -0.00005 -0.00004 2.56254 R2 2.53559 0.00002 -0.00004 0.00005 0.00001 2.53560 R3 2.50824 0.00005 -0.00004 0.00007 0.00003 2.50827 R4 2.05809 0.00001 -0.00001 0.00002 0.00001 2.05810 R5 2.57397 -0.00002 -0.00004 -0.00003 -0.00007 2.57390 R6 2.66334 0.00004 0.00005 0.00006 0.00011 2.66345 R7 2.57982 0.00000 -0.00005 0.00002 -0.00004 2.57978 R8 2.65427 -0.00000 0.00002 -0.00002 0.00000 2.65427 R9 2.61278 -0.00002 -0.00008 -0.00001 -0.00009 2.61269 R10 2.61272 0.00000 -0.00003 0.00004 0.00001 2.61273 R11 2.53155 0.00002 0.00002 0.00001 0.00003 2.53159 R12 2.57484 -0.00000 -0.00001 -0.00001 -0.00002 2.57483 R13 2.05287 0.00001 -0.00001 0.00002 0.00000 2.05288 R14 4.55807 -0.00001 0.00058 -0.00027 0.00032 4.55838 R15 1.91126 -0.00001 -0.00000 -0.00001 -0.00001 1.91125 R16 1.91085 -0.00001 -0.00001 0.00000 -0.00001 1.91084 A1 2.05106 -0.00000 0.00001 0.00002 0.00002 2.05108 A2 2.25177 0.00001 -0.00001 -0.00001 -0.00002 2.25175 A3 2.00160 0.00001 -0.00002 0.00006 0.00004 2.00164 A4 2.02981 -0.00001 0.00003 -0.00005 -0.00002 2.02980 A5 1.96787 -0.00001 0.00004 -0.00003 0.00001 1.96789 A6 2.16079 0.00001 -0.00003 0.00006 0.00003 2.16082 A7 2.22215 -0.00000 0.00004 -0.00002 0.00002 2.22217 A8 1.90024 -0.00001 -0.00001 -0.00004 -0.00005 1.90019 A9 2.04906 -0.00002 -0.00001 -0.00005 -0.00006 2.04899 A10 1.91216 0.00001 -0.00002 0.00004 0.00002 1.91218 A11 2.32167 0.00001 0.00003 0.00001 0.00005 2.32171 A12 2.08569 0.00001 0.00001 0.00002 0.00002 2.08572 A13 2.06544 -0.00001 0.00001 -0.00004 -0.00002 2.06542 A14 2.13024 0.00000 -0.00002 0.00002 0.00000 2.13024 A15 1.77247 -0.00001 0.00004 -0.00004 -0.00000 1.77246 A16 2.05616 0.00002 -0.00005 0.00005 -0.00001 2.05616 A17 2.11868 -0.00001 0.00003 -0.00005 -0.00001 2.11867 A18 2.10834 -0.00000 0.00002 0.00000 0.00002 2.10836 A19 1.78373 -0.00000 0.00004 -0.00000 0.00003 1.78377 A20 2.09451 0.00001 0.00047 -0.00007 0.00040 2.09492 A21 2.39129 -0.00000 -0.00036 0.00010 -0.00026 2.39104 A22 1.99142 -0.00001 0.00008 -0.00010 -0.00002 1.99140 A23 1.99788 -0.00001 0.00006 -0.00006 -0.00001 1.99787 A24 1.97744 0.00001 0.00005 -0.00004 0.00000 1.97744 D1 -0.00106 0.00000 0.00010 -0.00008 0.00002 -0.00104 D2 -3.13924 0.00000 -0.00008 0.00021 0.00013 -3.13911 D3 -0.00706 -0.00000 0.00011 0.00003 0.00014 -0.00692 D4 -3.08534 0.00000 0.00010 0.00002 0.00013 -3.08522 D5 -0.00018 -0.00000 -0.00011 0.00007 -0.00004 -0.00022 D6 3.13795 -0.00000 0.00007 -0.00022 -0.00015 3.13781 D7 0.00989 -0.00000 -0.00007 -0.00003 -0.00010 0.00979 D8 -3.13186 -0.00000 -0.00009 -0.00011 -0.00020 -3.13206 D9 -0.01771 0.00000 0.00026 -0.00000 0.00025 -0.01746 D10 -3.13618 -0.00000 -0.00004 0.00001 -0.00003 -3.13621 D11 3.12401 0.00000 0.00027 0.00007 0.00034 3.12435 D12 0.00554 0.00000 -0.00003 0.00008 0.00005 0.00559 D13 3.13842 -0.00000 0.00002 -0.00005 -0.00003 3.13839 D14 -0.15104 0.00001 0.00079 0.00011 0.00091 -0.15013 D15 -0.00331 -0.00000 0.00001 -0.00013 -0.00012 -0.00343 D16 2.99042 0.00000 0.00078 0.00004 0.00082 2.99124 D17 0.01564 -0.00000 -0.00026 -0.00000 -0.00027 0.01537 D18 3.09148 -0.00000 -0.00026 0.00001 -0.00025 3.09123 D19 3.12743 0.00000 0.00011 -0.00001 0.00010 3.12753 D20 -0.07991 -0.00000 0.00012 -0.00000 0.00011 -0.07980 D21 -0.00506 0.00000 0.00003 0.00001 0.00004 -0.00502 D22 -3.11858 -0.00000 -0.00032 0.00002 -0.00030 -3.11888 D23 -0.42880 -0.00001 0.00014 -0.00017 -0.00003 -0.42882 D24 -2.74685 0.00000 -0.00007 0.00007 -0.00001 -2.74685 D25 2.77781 -0.00001 0.00014 -0.00018 -0.00004 2.77777 D26 0.45976 0.00000 -0.00008 0.00006 -0.00002 0.45974 D27 0.00320 -0.00000 -0.00003 -0.00010 -0.00013 0.00308 D28 -3.13815 0.00000 0.00001 0.00002 0.00003 -3.13811 D29 0.00004 0.00000 0.00001 0.00015 0.00016 0.00019 D30 -2.95334 -0.00001 -0.00110 -0.00003 -0.00114 -2.95448 D31 3.14139 0.00000 -0.00003 0.00003 -0.00000 3.14139 D32 0.18801 -0.00001 -0.00114 -0.00015 -0.00130 0.18671 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001320 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-2.695877D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3561 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3418 -DE/DX = 0.0 ! ! R3 R(2,3) 1.3273 -DE/DX = 0.0 ! ! R4 R(2,13) 1.0891 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3621 -DE/DX = 0.0 ! ! R6 R(4,5) 1.4094 -DE/DX = 0.0 ! ! R7 R(4,9) 1.3652 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4046 -DE/DX = 0.0 ! ! R9 R(5,7) 1.3826 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3826 -DE/DX = 0.0 ! ! R11 R(7,8) 1.3396 -DE/DX = 0.0 ! ! R12 R(8,9) 1.3625 -DE/DX = 0.0 ! ! R13 R(8,14) 1.0863 -DE/DX = 0.0 ! ! R14 R(9,15) 2.412 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0114 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0112 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.5172 -DE/DX = 0.0 ! ! A2 A(1,2,3) 129.0169 -DE/DX = 0.0 ! ! A3 A(1,2,13) 114.6833 -DE/DX = 0.0 ! ! A4 A(3,2,13) 116.2996 -DE/DX = 0.0 ! ! A5 A(2,3,4) 112.7508 -DE/DX = 0.0 ! ! A6 A(3,4,5) 123.8044 -DE/DX = 0.0 ! ! A7 A(3,4,9) 127.3197 -DE/DX = 0.0 ! ! A8 A(5,4,9) 108.8759 -DE/DX = 0.0 ! ! A9 A(4,5,6) 117.4022 -DE/DX = 0.0 ! ! A10 A(4,5,7) 109.5586 -DE/DX = 0.0 ! ! A11 A(6,5,7) 133.0217 -DE/DX = 0.0 ! ! A12 A(1,6,5) 119.5014 -DE/DX = 0.0 ! ! A13 A(1,6,10) 118.3413 -DE/DX = 0.0 ! ! A14 A(5,6,10) 122.0535 -DE/DX = 0.0 ! ! A15 A(5,7,8) 101.5548 -DE/DX = 0.0 ! ! A16 A(7,8,9) 117.8093 -DE/DX = 0.0 ! ! A17 A(7,8,14) 121.3916 -DE/DX = 0.0 ! ! A18 A(9,8,14) 120.799 -DE/DX = 0.0 ! ! A19 A(4,9,8) 102.2004 -DE/DX = 0.0 ! ! A20 A(4,9,15) 120.0068 -DE/DX = 0.0 ! ! A21 A(8,9,15) 137.0109 -DE/DX = 0.0 ! ! A22 A(6,10,11) 114.0998 -DE/DX = 0.0 ! ! A23 A(6,10,12) 114.47 -DE/DX = 0.0 ! ! A24 A(11,10,12) 113.299 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0609 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -179.8653 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) -0.4045 -DE/DX = 0.0 ! ! D4 D(2,1,6,10) -176.7772 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.0102 -DE/DX = 0.0 ! ! D6 D(13,2,3,4) 179.7915 -DE/DX = 0.0 ! ! D7 D(2,3,4,5) 0.5667 -DE/DX = 0.0 ! ! D8 D(2,3,4,9) -179.4421 -DE/DX = 0.0 ! ! D9 D(3,4,5,6) -1.0148 -DE/DX = 0.0 ! ! D10 D(3,4,5,7) -179.69 -DE/DX = 0.0 ! ! D11 D(9,4,5,6) 178.9926 -DE/DX = 0.0 ! ! D12 D(9,4,5,7) 0.3174 -DE/DX = 0.0 ! ! D13 D(3,4,9,8) 179.8181 -DE/DX = 0.0 ! ! D14 D(3,4,9,15) -8.6539 -DE/DX = 0.0 ! ! D15 D(5,4,9,8) -0.1896 -DE/DX = 0.0 ! ! D16 D(5,4,9,15) 171.3384 -DE/DX = 0.0 ! ! D17 D(4,5,6,1) 0.8959 -DE/DX = 0.0 ! ! D18 D(4,5,6,10) 177.1289 -DE/DX = 0.0 ! ! D19 D(7,5,6,1) 179.1883 -DE/DX = 0.0 ! ! D20 D(7,5,6,10) -4.5786 -DE/DX = 0.0 ! ! D21 D(4,5,7,8) -0.29 -DE/DX = 0.0 ! ! D22 D(6,5,7,8) -178.6812 -DE/DX = 0.0 ! ! D23 D(1,6,10,11) -24.5682 -DE/DX = 0.0 ! ! D24 D(1,6,10,12) -157.3827 -DE/DX = 0.0 ! ! D25 D(5,6,10,11) 159.1568 -DE/DX = 0.0 ! ! D26 D(5,6,10,12) 26.3422 -DE/DX = 0.0 ! ! D27 D(5,7,8,9) 0.1836 -DE/DX = 0.0 ! ! D28 D(5,7,8,14) -179.8026 -DE/DX = 0.0 ! ! D29 D(7,8,9,4) 0.002 -DE/DX = 0.0 ! ! D30 D(7,8,9,15) -169.2141 -DE/DX = 0.0 ! ! D31 D(14,8,9,4) 179.9884 -DE/DX = 0.0 ! ! D32 D(14,8,9,15) 10.7722 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.949872 0.495774 0.044798 2 6 0 -1.294619 1.683008 0.047730 3 7 0 0.012013 1.916266 0.054347 4 6 0 0.751300 0.772276 0.058774 5 6 0 0.193416 -0.521911 0.045007 6 6 0 -1.207593 -0.621981 0.047742 7 7 0 1.206387 -1.462802 0.061151 8 6 0 2.296063 -0.683699 0.076693 9 7 0 2.112257 0.666396 0.076425 10 7 0 -1.856298 -1.840853 -0.023578 11 1 0 -2.809909 -1.821460 0.312836 12 1 0 -1.321879 -2.621303 0.333882 13 1 0 -1.941238 2.559370 0.047476 14 1 0 3.295617 -1.108980 0.088916 15 11 0 3.478986 2.633042 -0.210318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.356057 0.000000 3 N 2.422165 1.327305 0.000000 4 C 2.715323 2.239495 1.362086 0.000000 5 C 2.372628 2.660060 2.444934 1.409377 0.000000 6 C 1.341776 2.306631 2.816058 2.404441 1.404581 7 N 3.714601 4.018872 3.583947 2.280940 1.382624 8 C 4.406828 4.300597 3.460809 2.122846 2.109100 9 N 4.065834 3.555436 2.444113 1.365184 2.257213 10 N 2.339499 3.569057 4.196737 3.692532 2.438368 11 H 2.486178 3.827229 4.690486 4.412961 3.283371 12 H 3.192822 4.313899 4.737820 3.986243 2.605190 13 H 2.063616 1.089094 2.056409 3.231655 3.748472 14 H 5.485648 5.372816 4.464903 3.164424 3.157567 15 Na 5.839991 4.874059 3.550172 3.312873 4.562224 6 7 8 9 10 6 C 0.000000 7 N 2.556259 0.000000 8 C 3.504319 1.339640 0.000000 9 N 3.561200 2.313940 1.362549 0.000000 10 N 1.382589 3.087093 4.311747 4.695288 0.000000 11 H 2.019020 4.040126 5.236527 5.520239 1.011397 12 H 2.022925 2.794394 4.112172 4.761149 1.011180 13 H 3.264847 5.107406 5.336016 4.473814 4.401616 14 H 4.529653 2.119161 1.086334 2.133648 5.204856 15 Na 5.711899 4.691944 3.533051 2.412025 6.965333 11 12 13 14 15 11 H 0.000000 12 H 1.689505 0.000000 13 H 4.474000 5.225419 0.000000 14 H 6.151034 4.865017 6.393993 0.000000 15 Na 7.724408 7.138109 5.426851 3.758442 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): 2.0649715 0.7667321 0.5603280 ********************************************************************** Population analysis using the CC Density. ********************************************************************** Alpha occ. eigenvalues -- -40.43072 -15.57301 -15.55211 -15.54960 -15.53644 Alpha occ. eigenvalues -- -15.53289 -11.32660 -11.30397 -11.28205 -11.28080 Alpha occ. eigenvalues -- -11.23381 -2.73429 -1.46290 -1.46283 -1.46264 Alpha occ. eigenvalues -- -1.32240 -1.27516 -1.22933 -1.15071 -1.11296 Alpha occ. eigenvalues -- -1.00561 -0.86660 -0.84849 -0.77608 -0.73459 Alpha occ. eigenvalues -- -0.68872 -0.65233 -0.63302 -0.60379 -0.59795 Alpha occ. eigenvalues -- -0.55854 -0.52630 -0.50100 -0.48709 -0.44651 Alpha occ. eigenvalues -- -0.42980 -0.40062 -0.39390 -0.33765 -0.29103 Alpha virt. eigenvalues -- 0.01224 0.01705 0.01718 0.02054 0.05184 Alpha virt. eigenvalues -- 0.05775 0.05889 0.05965 0.06251 0.07368 Alpha virt. eigenvalues -- 0.07458 0.09026 0.10076 0.10784 0.10981 Alpha virt. eigenvalues -- 0.13030 0.13624 0.14038 0.14530 0.15018 Alpha virt. eigenvalues -- 0.15738 0.16260 0.16463 0.16955 0.17181 Alpha virt. eigenvalues -- 0.17791 0.18522 0.19155 0.19980 0.20222 Alpha virt. eigenvalues -- 0.20707 0.21113 0.22002 0.22935 0.23556 Alpha virt. eigenvalues -- 0.24646 0.25480 0.26981 0.28346 0.29554 Alpha virt. eigenvalues -- 0.29968 0.30866 0.31147 0.31909 0.32688 Alpha virt. eigenvalues -- 0.32944 0.33389 0.33827 0.34138 0.34947 Alpha virt. eigenvalues -- 0.35658 0.35972 0.36779 0.37799 0.38588 Alpha virt. eigenvalues -- 0.39043 0.40139 0.40755 0.41789 0.42431 Alpha virt. eigenvalues -- 0.42835 0.44045 0.46046 0.48064 0.48654 Alpha virt. eigenvalues -- 0.51481 0.52531 0.53962 0.56159 0.57765 Alpha virt. eigenvalues -- 0.60368 0.62144 0.63056 0.63346 0.63809 Alpha virt. eigenvalues -- 0.64092 0.66142 0.68307 0.69233 0.72845 Alpha virt. eigenvalues -- 0.75143 0.75975 0.77300 0.78458 0.78828 Alpha virt. eigenvalues -- 0.79694 0.81780 0.82742 0.83658 0.84843 Alpha virt. eigenvalues -- 0.86940 0.88523 0.90132 0.94358 0.95160 Alpha virt. eigenvalues -- 0.99399 1.00665 1.02693 1.03331 1.05675 Alpha virt. eigenvalues -- 1.06894 1.08340 1.10815 1.11494 1.12369 Alpha virt. eigenvalues -- 1.12902 1.13428 1.14169 1.15373 1.16255 Alpha virt. eigenvalues -- 1.16790 1.17981 1.18260 1.20285 1.21094 Alpha virt. eigenvalues -- 1.22590 1.24623 1.27504 1.31164 1.34028 Alpha virt. eigenvalues -- 1.36127 1.37975 1.39759 1.42307 1.43982 Alpha virt. eigenvalues -- 1.48478 1.49963 1.52617 1.55527 1.58216 Alpha virt. eigenvalues -- 1.62129 1.64977 1.66666 1.68170 1.73930 Alpha virt. eigenvalues -- 1.78251 1.80894 1.84135 1.86753 1.88401 Alpha virt. eigenvalues -- 1.93526 1.98400 2.00628 2.01188 2.01784 Alpha virt. eigenvalues -- 2.05399 2.06676 2.10101 2.11511 2.14157 Alpha virt. eigenvalues -- 2.15804 2.20327 2.20917 2.24885 2.26184 Alpha virt. eigenvalues -- 2.34987 2.38063 2.41052 2.46820 2.50021 Alpha virt. eigenvalues -- 2.52717 2.56365 2.59771 2.62219 2.63430 Alpha virt. eigenvalues -- 2.66474 2.67696 2.77075 2.81368 2.84513 Alpha virt. eigenvalues -- 2.86426 2.91236 2.91985 2.93284 2.96399 Alpha virt. eigenvalues -- 3.00246 3.01759 3.03331 3.04890 3.07716 Alpha virt. eigenvalues -- 3.08736 3.14134 3.17156 3.20453 3.22239 Alpha virt. eigenvalues -- 3.23200 3.24954 3.27182 3.28620 3.30053 Alpha virt. eigenvalues -- 3.31501 3.33941 3.35654 3.40374 3.40885 Alpha virt. eigenvalues -- 3.47052 3.53613 3.68943 3.73350 3.80394 Alpha virt. eigenvalues -- 3.88204 3.95452 4.01817 4.07576 4.11360 Alpha virt. eigenvalues -- 4.14449 4.18350 4.26594 4.41535 4.42409 Alpha virt. eigenvalues -- 4.43482 4.45187 4.47926 4.57467 4.84973 Alpha virt. eigenvalues -- 4.97724 5.01942 5.08608 5.11084 5.14446 Alpha virt. eigenvalues -- 5.20286 5.27563 5.39354 5.49387 5.57960 Alpha virt. eigenvalues -- 5.74814 5.84402 24.90770 25.08033 25.09978 Alpha virt. eigenvalues -- 25.11740 25.23365 37.01000 37.02780 37.08813 Alpha virt. eigenvalues -- 37.15355 37.18918 98.86225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.721043 -0.020602 0.009069 -0.257290 1.582381 -1.290106 2 C -0.020602 6.229166 0.061912 -0.166026 -1.083880 0.740301 3 N 0.009069 0.061912 7.659854 -0.885189 0.931803 -0.007880 4 C -0.257290 -0.166026 -0.885189 19.382252 -13.526953 1.279376 5 C 1.582381 -1.083880 0.931803 -13.526953 33.887088 -15.709313 6 C -1.290106 0.740301 -0.007880 1.279376 -15.709313 23.386105 7 N -0.023857 -0.014599 -0.028316 1.586951 -1.529356 -0.384170 8 C 0.099614 -0.234680 -0.063951 -0.703950 1.251544 -1.830355 9 N -0.003937 -0.004102 -0.219020 -0.212708 0.091303 0.003023 10 N -0.321177 0.037516 -0.017856 0.040058 -0.278832 0.035203 11 H -0.026697 0.015959 -0.001835 0.011995 -0.147946 0.115677 12 H 0.007237 -0.006827 0.003074 -0.018305 0.004963 -0.019759 13 H -0.130502 0.443847 -0.114276 -0.016797 -0.105008 0.136103 14 H 0.001391 -0.008535 -0.000481 0.020981 0.012243 -0.079303 15 Na -0.002736 -0.004034 -0.008144 0.030553 -0.120139 0.026062 7 8 9 10 11 12 1 N -0.023857 0.099614 -0.003937 -0.321177 -0.026697 0.007237 2 C -0.014599 -0.234680 -0.004102 0.037516 0.015959 -0.006827 3 N -0.028316 -0.063951 -0.219020 -0.017856 -0.001835 0.003074 4 C 1.586951 -0.703950 -0.212708 0.040058 0.011995 -0.018305 5 C -1.529356 1.251544 0.091303 -0.278832 -0.147946 0.004963 6 C -0.384170 -1.830355 0.003023 0.035203 0.115677 -0.019759 7 N 7.747062 0.264051 -0.137969 -0.019141 -0.003158 0.006729 8 C 0.264051 6.632516 0.143554 -0.050915 -0.011260 -0.002992 9 N -0.137969 0.143554 7.762922 -0.001391 0.000208 -0.000547 10 N -0.019141 -0.050915 -0.001391 7.263834 0.356846 0.342695 11 H -0.003158 -0.011260 0.000208 0.356846 0.429111 -0.033745 12 H 0.006729 -0.002992 -0.000547 0.342695 -0.033745 0.434662 13 H -0.002276 -0.015789 0.001971 0.007036 0.002139 0.000034 14 H -0.059776 0.438114 -0.086384 -0.001081 -0.000124 -0.000479 15 Na 0.007634 0.000948 0.047176 0.000028 -0.000091 0.000026 13 14 15 1 N -0.130502 0.001391 -0.002736 2 C 0.443847 -0.008535 -0.004034 3 N -0.114276 -0.000481 -0.008144 4 C -0.016797 0.020981 0.030553 5 C -0.105008 0.012243 -0.120139 6 C 0.136103 -0.079303 0.026062 7 N -0.002276 -0.059776 0.007634 8 C -0.015789 0.438114 0.000948 9 N 0.001971 -0.086384 0.047176 10 N 0.007036 -0.001081 0.000028 11 H 0.002139 -0.000124 -0.000091 12 H 0.000034 -0.000479 0.000026 13 H 0.571718 -0.000318 -0.001273 14 H -0.000318 0.561317 -0.003502 15 Na -0.001273 -0.003502 10.055980 Mulliken charges: 1 1 N -0.343830 2 C 0.014585 3 N -0.318764 4 C -0.564947 5 C 0.740102 6 C -0.400964 7 N -0.409808 8 C 0.083550 9 N -0.384098 10 N -0.392824 11 H 0.292922 12 H 0.283233 13 H 0.223390 14 H 0.205939 15 Na 0.971513 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.343830 2 C 0.237975 3 N -0.318764 4 C -0.564947 5 C 0.740102 6 C -0.400964 7 N -0.409808 8 C 0.289489 9 N -0.384098 10 N 0.183331 15 Na 0.971513 Electronic spatial extent (au): = 1863.5888 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 11.5403 Y= 8.7101 Z= -0.0074 Tot= 14.4584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.7102 YY= -42.3590 ZZ= -65.4071 XY= 41.8521 XZ= -6.5599 YZ= -5.9612 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 22.7819 YY= 0.1331 ZZ= -22.9150 XY= 41.8521 XZ= -6.5599 YZ= -5.9612 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 155.9407 YYY= 43.0883 ZZZ= -7.6912 XYY= 72.2263 XXY= 117.4359 XXZ= -9.2763 XZZ= -10.9177 YZZ= -6.9808 YYZ= -3.1721 XYZ= -3.5384 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -496.9538 YYYY= -590.4131 ZZZZ= -76.2679 XXXY= 435.0902 XXXZ= -56.7437 YYYX= 234.5966 YYYZ= -33.2430 ZZZX= 0.4298 ZZZY= 2.3785 XXYY= 85.9234 XXZZ= -215.0792 YYZZ= -149.7538 XXYZ= -46.0876 YYXZ= -38.8669 ZZXY= -24.0110 N-N= 5.827724880719D+02 E-N=-2.645448526142D+03 KE= 6.270040677099D+02 Test job not archived. 1\1\GINC-CNODE1358\FOpt\RCCSD-FC\6-311++G(d,p)\C5H4N5Na1\ICUKROWSKI\18 -Aug-2020\0\\# opt rccsd/6-311++g(d,p) scrf=(solvent=dmso) nosymm geom =connectivity density=current formcheck test\\Ad_Na-N9_CCSD-opt\\0,1\N ,-1.9498721517,0.4957739068,0.0447979857\C,-1.2946186296,1.6830081272, 0.0477301002\N,0.0120128884,1.9162661097,0.0543469067\C,0.7513000792,0 .7722763376,0.0587744971\C,0.1934159283,-0.5219105775,0.0450069215\C,- 1.2075929427,-0.6219810558,0.0477423339\N,1.2063871852,-1.4628019836,0 .0611510127\C,2.2960626642,-0.6836985445,0.0766930428\N,2.1122573215,0 .6663960555,0.0764246256\N,-1.8562981943,-1.8408528629,-0.0235778607\H ,-2.8099093316,-1.8214602456,0.3128358979\H,-1.3218786688,-2.621303076 ,0.3338816928\H,-1.9412380045,2.5593697311,0.0474763882\H,3.2956167519 ,-1.1089795845,0.0889163201\Na,3.4789861746,2.6330416827,-0.2103178044 \\Version=ES64L-G16RevB.01\HF=-626.0010692\MP2=-627.5531543\MP3=-627.5 457707\MP4D=-627.5853069\MP4DQ=-627.542177\MP4SDQ=-627.5631365\CCSD=-6 27.5612035\RMSD=5.282e-09\RMSF=2.610e-05\Dipole=4.5403133,3.4268282,-0 .0029096\Quadrupole=16.9377648,0.0989746,-17.0367394,31.1160175,-4.877 1333,-4.4319799\PG=C01 [X(C5H4N5Na1)]\\@ A MAN THINKING OR WORKING IS ALWAYS ALONE, LET HIM BE WHERE HE WILL. -- THOREAU Job cpu time: 45 days 4 hours 20 minutes 6.0 seconds. Elapsed time: 1 days 21 hours 51 minutes 19.1 seconds. File lengths (MBytes): RWF= 77953 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 18 12:06:14 2020.