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testTS1freq.out
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Entering Gaussian System, Link 0=/usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/g16
Initial command:
/usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l1.exe "/scratch/sl884/TS2uncatalysed1a_freq_B3LYP_631pGd-1_sorted/Gau-10200.inp" -scrdir="/scratch/sl884/TS2uncatalysed1a_freq_B3LYP_631pGd-1_sorted/"
Entering Link 1 = /usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l1.exe PID= 10214.
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-Jan-2019
******************************************
%nproc=4
Will use up to 4 processors via shared memory.
%mem=4GB
%chk=TS2uncatalysed1a_freq_B3LYP_631pGd-1_sorted.chk
------------------------------------------------------
#p B3LYP/6-31+G* Int=Ultrafine freq=(hpmodes,intmodes)
------------------------------------------------------
1/10=4,18=20,30=1,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=11,11=2,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3;
4//1;
5/5=2,38=5,98=1/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7/8=31,10=1,25=1/1,2,3,16;
1/10=4,18=20,30=1/3;
99//99;
Leave Link 1 at Wed Jan 16 18:08:31 2019, MaxMem= 536870912 cpu: 0.2 elap: 0.1
(Enter /usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l101.exe)
-------------------------------------------
TS2uncatalysed1a_freq_B3LYP_631pGd-1_sorted
-------------------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
H 4.20059 -1.70386 -1.67413
H 3.12755 1.7729 1.96632
C -0.89739 0.85252 -0.60951
C -2.15561 0.65079 -1.22467
H -0.66359 1.77278 -0.08383
C 0.10444 -0.15772 -0.72114
H 2.89894 3.25991 0.99357
H 3.97819 1.96382 0.39803
C -2.60328 -1.65598 0.17992
O -0.04912 -1.23817 -1.32109
P 1.73159 0.02593 0.17017
O 1.92095 1.63105 0.26214
O 2.86576 -0.36288 -0.92168
O 1.84016 -0.72821 1.45477
C 3.0604 2.18113 0.95342
C 3.2705 -1.73657 -1.10275
H 3.44009 -2.21445 -0.13376
H 2.50084 -2.27605 -1.66121
C -3.24325 -0.39777 0.05702
H -1.04305 -0.01089 2.59969
C -3.0284 1.85547 -1.53306
C -2.9442 0.34293 1.35719
H -3.7605 0.12891 2.06843
H -2.14644 -0.10085 -2.0117
H -4.21479 -0.31454 -0.42516
C -1.63828 -1.60026 1.20931
H -2.86042 1.42901 1.28293
H -2.75293 -2.4985 -0.4863
C -1.70382 -0.36364 1.81602
H -0.8938 -2.36015 1.41422
H -4.05247 1.56824 -1.79559
H -3.07241 2.56068 -0.69556
H -2.60839 2.39433 -2.39208
Add virtual bond connecting atoms C19 and C4 Dist= 3.74D+00.
ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0
MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
NAtoms= 33 NQM= 33 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6 7 8 9 10
IAtWgt= 1 1 12 12 1 12 1 1 12 16
AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146
NucSpn= 1 1 0 0 1 0 1 1 0 0
AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000
AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 8.0000000
Atom 11 12 13 14 15 16 17 18 19 20
IAtWgt= 31 16 16 16 12 12 1 1 12 1
AtmWgt= 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250
NucSpn= 1 0 0 0 0 0 1 1 0 1
AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 1.1316000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460
AtZNuc= 15.0000000 8.0000000 8.0000000 8.0000000 6.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000
Atom 21 22 23 24 25 26 27 28 29 30
IAtWgt= 12 12 1 1 1 12 1 1 12 1
AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250
NucSpn= 0 0 1 1 1 0 1 1 0 1
AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460
AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000
Atom 31 32 33
IAtWgt= 1 1 1
AtmWgt= 1.0078250 1.0078250 1.0078250
NucSpn= 1 1 1
AtZEff= -0.0000000 -0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460 2.7928460
AtZNuc= 1.0000000 1.0000000 1.0000000
Leave Link 101 at Wed Jan 16 18:08:31 2019, MaxMem= 536870912 cpu: 1.0 elap: 0.3
(Enter /usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,16) 1.0921 calculate D2E/DX2 analytically !
! R2 R(2,15) 1.0941 calculate D2E/DX2 analytically !
! R3 R(3,4) 1.415 calculate D2E/DX2 analytically !
! R4 R(3,5) 1.0853 calculate D2E/DX2 analytically !
! R5 R(3,6) 1.4271 calculate D2E/DX2 analytically !
! R6 R(4,19) 1.9812 calculate D2E/DX2 analytically !
! R7 R(4,21) 1.5192 calculate D2E/DX2 analytically !
! R8 R(4,24) 1.0883 calculate D2E/DX2 analytically !
! R9 R(6,10) 1.2454 calculate D2E/DX2 analytically !
! R10 R(6,11) 1.8643 calculate D2E/DX2 analytically !
! R11 R(7,15) 1.0915 calculate D2E/DX2 analytically !
! R12 R(8,15) 1.0945 calculate D2E/DX2 analytically !
! R13 R(9,19) 1.4169 calculate D2E/DX2 analytically !
! R14 R(9,26) 1.4121 calculate D2E/DX2 analytically !
! R15 R(9,28) 1.0845 calculate D2E/DX2 analytically !
! R16 R(11,12) 1.6189 calculate D2E/DX2 analytically !
! R17 R(11,13) 1.6216 calculate D2E/DX2 analytically !
! R18 R(11,14) 1.4936 calculate D2E/DX2 analytically !
! R19 R(12,15) 1.4418 calculate D2E/DX2 analytically !
! R20 R(13,16) 1.4435 calculate D2E/DX2 analytically !
! R21 R(16,17) 1.0936 calculate D2E/DX2 analytically !
! R22 R(16,18) 1.0933 calculate D2E/DX2 analytically !
! R23 R(19,22) 1.5259 calculate D2E/DX2 analytically !
! R24 R(19,25) 1.0878 calculate D2E/DX2 analytically !
! R25 R(20,29) 1.0841 calculate D2E/DX2 analytically !
! R26 R(21,31) 1.0955 calculate D2E/DX2 analytically !
! R27 R(21,32) 1.0957 calculate D2E/DX2 analytically !
! R28 R(21,33) 1.0976 calculate D2E/DX2 analytically !
! R29 R(22,23) 1.1036 calculate D2E/DX2 analytically !
! R30 R(22,27) 1.0918 calculate D2E/DX2 analytically !
! R31 R(22,29) 1.4994 calculate D2E/DX2 analytically !
! R32 R(26,29) 1.379 calculate D2E/DX2 analytically !
! R33 R(26,30) 1.0834 calculate D2E/DX2 analytically !
! A1 A(4,3,5) 121.5346 calculate D2E/DX2 analytically !
! A2 A(4,3,6) 119.2939 calculate D2E/DX2 analytically !
! A3 A(5,3,6) 119.1361 calculate D2E/DX2 analytically !
! A4 A(3,4,19) 106.401 calculate D2E/DX2 analytically !
! A5 A(3,4,21) 119.0807 calculate D2E/DX2 analytically !
! A6 A(3,4,24) 113.9133 calculate D2E/DX2 analytically !
! A7 A(19,4,21) 103.6272 calculate D2E/DX2 analytically !
! A8 A(19,4,24) 96.1381 calculate D2E/DX2 analytically !
! A9 A(21,4,24) 113.9339 calculate D2E/DX2 analytically !
! A10 A(3,6,10) 124.421 calculate D2E/DX2 analytically !
! A11 A(3,6,11) 120.3681 calculate D2E/DX2 analytically !
! A12 A(10,6,11) 115.0493 calculate D2E/DX2 analytically !
! A13 A(19,9,26) 109.6848 calculate D2E/DX2 analytically !
! A14 A(19,9,28) 125.0474 calculate D2E/DX2 analytically !
! A15 A(26,9,28) 124.9448 calculate D2E/DX2 analytically !
! A16 A(6,11,12) 103.1157 calculate D2E/DX2 analytically !
! A17 A(6,11,13) 105.3614 calculate D2E/DX2 analytically !
! A18 A(6,11,14) 115.1441 calculate D2E/DX2 analytically !
! A19 A(12,11,13) 101.1968 calculate D2E/DX2 analytically !
! A20 A(12,11,14) 116.3129 calculate D2E/DX2 analytically !
! A21 A(13,11,14) 114.0294 calculate D2E/DX2 analytically !
! A22 A(11,12,15) 119.8652 calculate D2E/DX2 analytically !
! A23 A(11,13,16) 120.5797 calculate D2E/DX2 analytically !
! A24 A(2,15,7) 110.1068 calculate D2E/DX2 analytically !
! A25 A(2,15,8) 110.1336 calculate D2E/DX2 analytically !
! A26 A(2,15,12) 110.4877 calculate D2E/DX2 analytically !
! A27 A(7,15,8) 109.8115 calculate D2E/DX2 analytically !
! A28 A(7,15,12) 106.1286 calculate D2E/DX2 analytically !
! A29 A(8,15,12) 110.0989 calculate D2E/DX2 analytically !
! A30 A(1,16,13) 106.0171 calculate D2E/DX2 analytically !
! A31 A(1,16,17) 110.1568 calculate D2E/DX2 analytically !
! A32 A(1,16,18) 110.3085 calculate D2E/DX2 analytically !
! A33 A(13,16,17) 110.3759 calculate D2E/DX2 analytically !
! A34 A(13,16,18) 109.6505 calculate D2E/DX2 analytically !
! A35 A(17,16,18) 110.251 calculate D2E/DX2 analytically !
! A36 A(4,19,9) 106.1483 calculate D2E/DX2 analytically !
! A37 A(4,19,22) 100.7616 calculate D2E/DX2 analytically !
! A38 A(4,19,25) 99.3843 calculate D2E/DX2 analytically !
! A39 A(9,19,22) 105.5814 calculate D2E/DX2 analytically !
! A40 A(9,19,25) 120.6484 calculate D2E/DX2 analytically !
! A41 A(22,19,25) 121.0352 calculate D2E/DX2 analytically !
! A42 A(4,21,31) 112.1961 calculate D2E/DX2 analytically !
! A43 A(4,21,32) 112.2258 calculate D2E/DX2 analytically !
! A44 A(4,21,33) 109.1672 calculate D2E/DX2 analytically !
! A45 A(31,21,32) 108.3219 calculate D2E/DX2 analytically !
! A46 A(31,21,33) 107.3899 calculate D2E/DX2 analytically !
! A47 A(32,21,33) 107.3127 calculate D2E/DX2 analytically !
! A48 A(19,22,23) 108.0602 calculate D2E/DX2 analytically !
! A49 A(19,22,27) 116.099 calculate D2E/DX2 analytically !
! A50 A(19,22,29) 101.1929 calculate D2E/DX2 analytically !
! A51 A(23,22,27) 107.067 calculate D2E/DX2 analytically !
! A52 A(23,22,29) 108.8613 calculate D2E/DX2 analytically !
! A53 A(27,22,29) 115.2188 calculate D2E/DX2 analytically !
! A54 A(9,26,29) 108.8827 calculate D2E/DX2 analytically !
! A55 A(9,26,30) 125.4383 calculate D2E/DX2 analytically !
! A56 A(29,26,30) 125.3415 calculate D2E/DX2 analytically !
! A57 A(20,29,22) 124.8967 calculate D2E/DX2 analytically !
! A58 A(20,29,26) 125.5128 calculate D2E/DX2 analytically !
! A59 A(22,29,26) 109.1025 calculate D2E/DX2 analytically !
! D1 D(5,3,4,19) -97.4495 calculate D2E/DX2 analytically !
! D2 D(5,3,4,21) 18.9558 calculate D2E/DX2 analytically !
! D3 D(5,3,4,24) 157.9286 calculate D2E/DX2 analytically !
! D4 D(6,3,4,19) 84.7314 calculate D2E/DX2 analytically !
! D5 D(6,3,4,21) -158.8633 calculate D2E/DX2 analytically !
! D6 D(6,3,4,24) -19.8905 calculate D2E/DX2 analytically !
! D7 D(4,3,6,10) -0.8159 calculate D2E/DX2 analytically !
! D8 D(4,3,6,11) -175.9612 calculate D2E/DX2 analytically !
! D9 D(5,3,6,10) -178.6877 calculate D2E/DX2 analytically !
! D10 D(5,3,6,11) 6.1669 calculate D2E/DX2 analytically !
! D11 D(3,4,19,9) -64.8744 calculate D2E/DX2 analytically !
! D12 D(3,4,19,22) 44.9829 calculate D2E/DX2 analytically !
! D13 D(3,4,19,25) 169.269 calculate D2E/DX2 analytically !
! D14 D(21,4,19,9) 168.7776 calculate D2E/DX2 analytically !
! D15 D(21,4,19,22) -81.3651 calculate D2E/DX2 analytically !
! D16 D(21,4,19,25) 42.921 calculate D2E/DX2 analytically !
! D17 D(24,4,19,9) 52.2959 calculate D2E/DX2 analytically !
! D18 D(24,4,19,22) 162.1532 calculate D2E/DX2 analytically !
! D19 D(24,4,19,25) -73.5608 calculate D2E/DX2 analytically !
! D20 D(3,4,21,31) -167.23 calculate D2E/DX2 analytically !
! D21 D(3,4,21,32) -44.9886 calculate D2E/DX2 analytically !
! D22 D(3,4,21,33) 73.8518 calculate D2E/DX2 analytically !
! D23 D(19,4,21,31) -49.3726 calculate D2E/DX2 analytically !
! D24 D(19,4,21,32) 72.8688 calculate D2E/DX2 analytically !
! D25 D(19,4,21,33) -168.2908 calculate D2E/DX2 analytically !
! D26 D(24,4,21,31) 53.8052 calculate D2E/DX2 analytically !
! D27 D(24,4,21,32) 176.0466 calculate D2E/DX2 analytically !
! D28 D(24,4,21,33) -65.113 calculate D2E/DX2 analytically !
! D29 D(3,6,11,12) -28.4339 calculate D2E/DX2 analytically !
! D30 D(3,6,11,13) -134.1444 calculate D2E/DX2 analytically !
! D31 D(3,6,11,14) 99.3114 calculate D2E/DX2 analytically !
! D32 D(10,6,11,12) 155.9856 calculate D2E/DX2 analytically !
! D33 D(10,6,11,13) 50.2751 calculate D2E/DX2 analytically !
! D34 D(10,6,11,14) -76.2692 calculate D2E/DX2 analytically !
! D35 D(26,9,19,4) 88.8513 calculate D2E/DX2 analytically !
! D36 D(26,9,19,22) -17.5612 calculate D2E/DX2 analytically !
! D37 D(26,9,19,25) -159.5019 calculate D2E/DX2 analytically !
! D38 D(28,9,19,4) -84.8782 calculate D2E/DX2 analytically !
! D39 D(28,9,19,22) 168.7093 calculate D2E/DX2 analytically !
! D40 D(28,9,19,25) 26.7686 calculate D2E/DX2 analytically !
! D41 D(19,9,26,29) 4.0971 calculate D2E/DX2 analytically !
! D42 D(19,9,26,30) -169.5099 calculate D2E/DX2 analytically !
! D43 D(28,9,26,29) 177.8345 calculate D2E/DX2 analytically !
! D44 D(28,9,26,30) 4.2275 calculate D2E/DX2 analytically !
! D45 D(6,11,12,15) 177.177 calculate D2E/DX2 analytically !
! D46 D(13,11,12,15) -73.9542 calculate D2E/DX2 analytically !
! D47 D(14,11,12,15) 50.1691 calculate D2E/DX2 analytically !
! D48 D(6,11,13,16) -86.978 calculate D2E/DX2 analytically !
! D49 D(12,11,13,16) 165.9082 calculate D2E/DX2 analytically !
! D50 D(14,11,13,16) 40.246 calculate D2E/DX2 analytically !
! D51 D(11,12,15,2) -53.3903 calculate D2E/DX2 analytically !
! D52 D(11,12,15,7) -172.7353 calculate D2E/DX2 analytically !
! D53 D(11,12,15,8) 68.4806 calculate D2E/DX2 analytically !
! D54 D(11,13,16,1) -165.2947 calculate D2E/DX2 analytically !
! D55 D(11,13,16,17) -46.0158 calculate D2E/DX2 analytically !
! D56 D(11,13,16,18) 75.632 calculate D2E/DX2 analytically !
! D57 D(4,19,22,23) 158.2816 calculate D2E/DX2 analytically !
! D58 D(4,19,22,27) 38.0505 calculate D2E/DX2 analytically !
! D59 D(4,19,22,29) -87.4414 calculate D2E/DX2 analytically !
! D60 D(9,19,22,23) -91.4203 calculate D2E/DX2 analytically !
! D61 D(9,19,22,27) 148.3486 calculate D2E/DX2 analytically !
! D62 D(9,19,22,29) 22.8567 calculate D2E/DX2 analytically !
! D63 D(25,19,22,23) 50.3389 calculate D2E/DX2 analytically !
! D64 D(25,19,22,27) -69.8922 calculate D2E/DX2 analytically !
! D65 D(25,19,22,29) 164.6159 calculate D2E/DX2 analytically !
! D66 D(19,22,29,20) 166.4821 calculate D2E/DX2 analytically !
! D67 D(19,22,29,26) -21.1762 calculate D2E/DX2 analytically !
! D68 D(23,22,29,20) -79.8422 calculate D2E/DX2 analytically !
! D69 D(23,22,29,26) 92.4995 calculate D2E/DX2 analytically !
! D70 D(27,22,29,20) 40.4037 calculate D2E/DX2 analytically !
! D71 D(27,22,29,26) -147.2547 calculate D2E/DX2 analytically !
! D72 D(9,26,29,20) -176.0823 calculate D2E/DX2 analytically !
! D73 D(9,26,29,22) 11.6348 calculate D2E/DX2 analytically !
! D74 D(30,26,29,20) -2.4675 calculate D2E/DX2 analytically !
! D75 D(30,26,29,22) -174.7505 calculate D2E/DX2 analytically !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04
Number of steps in this run= 2 maximum allowed number of steps= 2.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Wed Jan 16 18:08:32 2019, MaxMem= 536870912 cpu: 0.1 elap: 0.1
(Enter /usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 4.200585 -1.703858 -1.674129
2 1 0 3.127550 1.772903 1.966320
3 6 0 -0.897392 0.852518 -0.609513
4 6 0 -2.155607 0.650794 -1.224672
5 1 0 -0.663587 1.772779 -0.083827
6 6 0 0.104443 -0.157718 -0.721140
7 1 0 2.898938 3.259905 0.993570
8 1 0 3.978186 1.963816 0.398031
9 6 0 -2.603279 -1.655975 0.179915
10 8 0 -0.049116 -1.238174 -1.321086
11 15 0 1.731594 0.025934 0.170168
12 8 0 1.920945 1.631046 0.262143
13 8 0 2.865763 -0.362878 -0.921683
14 8 0 1.840158 -0.728206 1.454769
15 6 0 3.060404 2.181130 0.953420
16 6 0 3.270495 -1.736568 -1.102745
17 1 0 3.440087 -2.214448 -0.133758
18 1 0 2.500842 -2.276054 -1.661214
19 6 0 -3.243247 -0.397769 0.057019
20 1 0 -1.043054 -0.010888 2.599693
21 6 0 -3.028398 1.855465 -1.533060
22 6 0 -2.944199 0.342925 1.357194
23 1 0 -3.760496 0.128907 2.068426
24 1 0 -2.146440 -0.100846 -2.011698
25 1 0 -4.214793 -0.314536 -0.425159
26 6 0 -1.638279 -1.600260 1.209307
27 1 0 -2.860419 1.429005 1.282928
28 1 0 -2.752928 -2.498504 -0.486303
29 6 0 -1.703823 -0.363639 1.816021
30 1 0 -0.893804 -2.360153 1.414218
31 1 0 -4.052471 1.568242 -1.795594
32 1 0 -3.072409 2.560677 -0.695564
33 1 0 -2.608391 2.394325 -2.392078
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 H 0.000000
2 H 5.147052 0.000000
3 C 5.801537 4.866434 0.000000
4 C 6.793201 6.273221 1.414998 0.000000
5 H 6.186779 4.309968 1.085307 2.187807 0.000000
6 C 4.480750 4.482066 1.427134 2.452562 2.173213
7 H 5.783584 1.791558 4.772579 6.105447 4.007981
8 H 4.218429 1.794313 5.101116 6.479244 4.670625
9 C 7.052116 6.913093 3.134611 2.737601 3.948205
10 O 4.289692 5.474014 2.365777 2.831042 3.312736
11 P 3.534053 2.868232 2.864038 4.176884 2.975378
12 O 4.479675 2.092902 3.051051 4.448572 2.611434
13 O 2.036210 3.601479 3.966859 5.131617 4.209435
14 O 4.038999 2.859127 3.775464 5.004716 3.858878
15 C 4.826713 1.094132 4.457815 5.856004 3.887254
16 C 1.092070 4.664331 4.931321 5.929329 5.369424
17 H 1.792150 4.517408 5.333512 6.380556 5.721941
18 H 1.793516 5.472277 4.737302 5.517203 5.375389
19 C 7.753282 6.996020 2.740532 1.981206 3.374279
20 H 6.973339 4.580067 3.326513 4.037495 3.244494
21 C 8.058962 7.081537 2.529828 1.519243 2.774787
22 C 8.026592 6.267536 2.883928 2.717111 3.053230
23 H 8.985797 7.082254 3.986519 3.700342 4.114043
24 H 6.555023 6.866625 2.105979 1.088327 3.070181
25 H 8.620251 7.999161 3.521527 2.410670 4.133335
26 C 6.512854 5.887650 3.142155 3.355462 3.741606
27 H 8.271445 6.036643 2.786960 2.718535 2.610033
28 H 7.098855 7.670743 3.832433 3.289386 4.771917
29 C 6.988517 5.284843 2.830651 3.237128 3.042334
30 H 5.993447 5.792949 3.796940 4.197820 4.402075
31 H 8.878870 8.108427 3.445805 2.183061 3.802173
32 H 8.487655 6.793063 2.766932 2.183606 2.607188
33 H 7.979518 7.230686 2.912426 2.146567 3.081656
6 7 8 9 10
6 C 0.000000
7 H 4.735988 0.000000
8 H 4.556241 1.788656 0.000000
9 C 3.223109 7.423093 7.514396 0.000000
10 O 1.245352 5.855029 5.424690 2.991874 0.000000
11 P 1.864344 3.535428 2.975648 4.649735 2.644378
12 O 2.732435 2.035838 2.088407 5.592841 3.823634
13 O 2.776184 4.098030 2.897004 5.726783 3.069558
14 O 2.841257 4.151957 3.596504 4.714885 3.396291
15 C 4.124569 1.091530 1.094535 6.884692 5.151129
16 C 3.558409 5.431145 4.055366 6.012731 3.363909
17 H 3.962534 5.615359 4.246203 6.077216 3.812794
18 H 3.333739 6.152495 4.939588 5.461346 2.774017
19 C 3.445313 7.209864 7.605424 1.416949 3.578816
20 H 3.516567 5.368149 5.827489 3.316012 4.226896
21 C 3.811406 6.594666 7.268636 3.930041 4.300193
22 C 3.723484 6.540890 7.174029 2.344742 4.249066
23 H 4.775101 7.436836 8.126765 2.844544 5.208843
24 H 2.595236 6.766249 6.897874 2.725857 2.483793
25 H 4.332205 8.086692 8.543620 2.182327 4.359892
26 C 2.973993 6.652374 6.701156 1.412083 3.009889
27 H 3.914637 6.050299 6.916327 3.286314 4.668850
28 H 3.701216 8.203224 8.124176 1.084480 3.097724
29 C 3.122405 5.915396 6.301823 2.270682 3.652986
30 H 3.225984 6.793150 6.592847 2.222988 3.074772
31 H 4.627453 7.678753 8.334262 4.049490 4.912024
32 H 4.181234 6.244924 7.159824 4.332055 4.895186
33 H 4.082208 6.522462 7.166104 4.797927 4.570773
11 12 13 14 15
11 P 0.000000
12 O 1.618857 0.000000
13 O 1.621620 2.503968 0.000000
14 O 1.493557 2.644797 2.613973 0.000000
15 C 2.650300 1.441812 3.166366 3.194462 0.000000
16 C 2.663632 3.876213 1.443473 3.098957 4.429482
17 H 2.833837 4.153595 2.092603 2.700390 4.543921
18 H 3.040535 4.393292 2.083342 3.541424 5.197683
19 C 4.994134 5.552211 6.187009 5.282414 6.869518
20 H 3.688173 4.116476 5.272839 3.184071 4.934929
21 C 5.376402 5.269641 6.327398 6.269395 6.584994
22 C 4.834517 5.150536 6.280692 4.903765 6.292638
23 H 5.811802 6.147996 7.286282 5.698995 7.209683
24 H 4.451490 4.971260 5.136046 5.320051 6.411752
25 H 5.985804 6.473404 7.098109 6.353557 7.813918
26 C 3.883344 4.899646 5.134065 3.594475 6.036722
27 H 4.928836 4.893288 6.392207 5.174796 5.977492
28 H 5.187936 6.281596 6.026620 5.291328 7.600435
29 C 3.829189 4.419530 5.326926 3.580951 5.469716
30 H 3.759493 5.017944 4.855912 3.184249 6.039151
31 H 6.300662 6.318222 7.235669 7.110669 7.650209
32 H 5.500260 5.168656 6.622703 6.290787 6.361965
33 H 5.568649 5.304938 6.303221 6.658680 6.585822
16 17 18 19 20
16 C 0.000000
17 H 1.093648 0.000000
18 H 1.093297 1.794185 0.000000
19 C 6.750279 6.928468 6.282900 0.000000
20 H 5.940768 5.694382 5.987112 3.384630 0.000000
21 C 7.263878 7.769397 6.903504 2.766148 4.950203
22 C 6.999858 7.037201 6.754133 1.525946 2.298552
23 H 7.935437 7.886021 7.674530 2.142590 2.772414
24 H 5.731053 6.261250 5.143112 2.360241 4.742413
25 H 7.649237 7.892513 7.104586 1.087807 4.393388
26 C 5.427728 5.288748 5.082215 2.312936 2.193985
27 H 7.300712 7.414724 7.151123 2.233050 2.666454
28 H 6.102636 6.209542 5.388135 2.224567 4.316859
29 C 5.928572 5.804045 5.781669 2.337751 1.084062
30 H 4.905644 4.604353 4.581373 3.348555 2.635654
31 H 8.063972 8.556218 7.598854 2.819968 5.555969
32 H 7.672323 8.095063 7.442283 3.057445 4.646498
33 H 7.299860 7.932521 6.960665 3.767878 5.757873
21 22 23 24 25
21 C 0.000000
22 C 3.263194 0.000000
23 H 4.060501 1.103628 0.000000
24 H 2.198658 3.490385 4.393788 0.000000
25 H 2.709960 2.285486 2.573129 2.615503 0.000000
26 C 4.625478 2.345904 2.869130 3.589059 3.311041
27 H 2.853046 1.091835 1.765616 3.701995 2.791384
28 H 4.486494 3.392460 3.800674 2.905757 2.628784
29 C 4.230280 1.499429 2.129839 3.862176 3.366047
30 H 5.569055 3.393229 3.852445 4.290742 4.312404
31 H 1.095512 3.559458 4.133713 2.542737 2.334372
32 H 1.095747 3.024678 3.745212 3.110198 3.105642
33 H 1.097583 4.286963 5.133767 2.565924 3.713115
26 27 28 29 30
26 C 0.000000
27 H 3.267337 0.000000
28 H 2.219094 4.308951 0.000000
29 C 1.378996 2.198971 3.310433 0.000000
30 H 1.083360 4.271127 2.662229 2.191722 0.000000
31 H 4.989705 3.304190 4.465588 4.721448 5.975982
32 H 4.795692 2.289116 5.073576 4.090564 5.780317
33 H 5.465144 3.808022 5.252870 5.112016 6.327145
31 32 33
31 H 0.000000
32 H 1.776377 0.000000
33 H 1.767363 1.766676 0.000000
Stoichiometry C11H17O4P
Framework group C1[X(C11H17O4P)]
Deg. of freedom 93
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 4.200585 -1.703858 -1.674129
2 1 0 3.127550 1.772903 1.966320
3 6 0 -0.897392 0.852518 -0.609513
4 6 0 -2.155607 0.650794 -1.224672
5 1 0 -0.663587 1.772779 -0.083827
6 6 0 0.104443 -0.157718 -0.721140
7 1 0 2.898938 3.259905 0.993570
8 1 0 3.978186 1.963816 0.398031
9 6 0 -2.603279 -1.655975 0.179915
10 8 0 -0.049116 -1.238174 -1.321086
11 15 0 1.731594 0.025934 0.170168
12 8 0 1.920945 1.631046 0.262143
13 8 0 2.865763 -0.362878 -0.921683
14 8 0 1.840158 -0.728206 1.454769
15 6 0 3.060404 2.181130 0.953420
16 6 0 3.270495 -1.736568 -1.102745
17 1 0 3.440087 -2.214448 -0.133758
18 1 0 2.500842 -2.276054 -1.661214
19 6 0 -3.243247 -0.397769 0.057019
20 1 0 -1.043054 -0.010888 2.599693
21 6 0 -3.028398 1.855465 -1.533060
22 6 0 -2.944199 0.342925 1.357194
23 1 0 -3.760496 0.128907 2.068426
24 1 0 -2.146440 -0.100846 -2.011698
25 1 0 -4.214793 -0.314536 -0.425159
26 6 0 -1.638279 -1.600260 1.209307
27 1 0 -2.860419 1.429005 1.282928
28 1 0 -2.752928 -2.498504 -0.486303
29 6 0 -1.703823 -0.363639 1.816021
30 1 0 -0.893804 -2.360153 1.414218
31 1 0 -4.052471 1.568242 -1.795594
32 1 0 -3.072409 2.560677 -0.695564
33 1 0 -2.608391 2.394325 -2.392078
---------------------------------------------------------------------
Rotational constants (GHZ): 0.7940999 0.3220703 0.3066038
Leave Link 202 at Wed Jan 16 18:08:32 2019, MaxMem= 536870912 cpu: 0.4 elap: 0.2
(Enter /usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l301.exe)
Standard basis: 6-31+G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 342 symmetry adapted cartesian basis functions of A symmetry.
There are 342 symmetry adapted basis functions of A symmetry.
342 basis functions, 604 primitive gaussians, 342 cartesian basis functions
65 alpha electrons 65 beta electrons
nuclear repulsion energy 1341.8787945718 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Wed Jan 16 18:08:32 2019, MaxMem= 536870912 cpu: 0.6 elap: 0.2
(Enter /usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 342 RedAO= T EigKep= 4.21D-06 NBF= 342
NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 341 341 341 341 341 MxSgAt= 33 MxSgA2= 33.
Leave Link 302 at Wed Jan 16 18:08:34 2019, MaxMem= 536870912 cpu: 5.2 elap: 1.5
(Enter /usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 16 18:08:34 2019, MaxMem= 536870912 cpu: 0.2 elap: 0.1
(Enter /usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l401.exe)
ExpMin= 3.48D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -1071.70683242141
JPrj=0 DoOrth=F DoCkMO=F.
Leave Link 401 at Wed Jan 16 18:08:44 2019, MaxMem= 536870912 cpu: 39.7 elap: 10.1
(Enter /usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 536870912 LenX= 536631234 LenY= 536513829
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.
Fock matrices will be formed incrementally for 20 cycles.
Cycle 1 Pass 1 IDiag 1:
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 900000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
E= -1071.12086639681
DIIS: error= 1.88D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1071.12086639681 IErMin= 1 ErrMin= 1.88D-02
ErrMax= 1.88D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-01 BMatP= 5.88D-01
IDIUse=3 WtCom= 8.12D-01 WtEn= 1.88D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.120 Goal= None Shift= 0.000
GapD= 0.120 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=8.78D-02 MaxDP=1.36D+01 OVMax= 3.20D-01
Cycle 2 Pass 1 IDiag 1:
RMSU= 2.41D-02 CP: 1.66D+00
E= -1071.22522747986 Delta-E= -0.104361083053 Rises=F Damp=T
DIIS: error= 9.03D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1071.22522747986 IErMin= 2 ErrMin= 9.03D-03
ErrMax= 9.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-01 BMatP= 5.88D-01
IDIUse=3 WtCom= 9.10D-01 WtEn= 9.03D-02
Coeff-Com: 0.252D+00 0.748D+00
Coeff-En: 0.399D+00 0.601D+00
Coeff: 0.266D+00 0.734D+00
Gap= 0.236 Goal= None Shift= 0.000
RMSDP=3.36D-02 MaxDP=5.34D+00 DE=-1.04D-01 OVMax= 2.34D-01
Cycle 3 Pass 1 IDiag 1:
RMSU= 6.75D-03 CP: 1.14D+00 3.50D-01
E= -1071.56712092031 Delta-E= -0.341893440448 Rises=F Damp=F
DIIS: error= 8.70D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1071.56712092031 IErMin= 3 ErrMin= 8.70D-03
ErrMax= 8.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-02 BMatP= 1.09D-01
IDIUse=3 WtCom= 9.13D-01 WtEn= 8.70D-02
Coeff-Com: 0.974D-01 0.471D+00 0.432D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.889D-01 0.430D+00 0.481D+00
Gap= 0.137 Goal= None Shift= 0.000
RMSDP=9.21D-03 MaxDP=1.39D+00 DE=-3.42D-01 OVMax= 7.52D-02
Cycle 4 Pass 1 IDiag 1:
RMSU= 5.23D-03 CP: 1.01D+00 2.51D-01 9.59D-01
E= -1071.62911292064 Delta-E= -0.061992000328 Rises=F Damp=F
DIIS: error= 3.09D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1071.62911292064 IErMin= 4 ErrMin= 3.09D-03
ErrMax= 3.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-02 BMatP= 8.66D-02
IDIUse=3 WtCom= 9.69D-01 WtEn= 3.09D-02
Coeff-Com: 0.936D-02 0.123D+00 0.301D+00 0.567D+00
Coeff-En: 0.000D+00 0.000D+00 0.162D+00 0.838D+00
Coeff: 0.907D-02 0.119D+00 0.297D+00 0.575D+00
Gap= 0.137 Goal= None Shift= 0.000
RMSDP=3.29D-03 MaxDP=5.04D-01 DE=-6.20D-02 OVMax= 3.87D-02
Cycle 5 Pass 1 IDiag 1:
RMSU= 1.38D-03 CP: 1.05D+00 2.88D-01 9.37D-01 6.36D-01
E= -1071.63921915056 Delta-E= -0.010106229926 Rises=F Damp=F
DIIS: error= 1.18D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1071.63921915056 IErMin= 5 ErrMin= 1.18D-03
ErrMax= 1.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-03 BMatP= 1.45D-02
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02
Coeff-Com: -0.283D-02 0.374D-01 0.147D+00 0.370D+00 0.448D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.107D+00 0.893D+00
Coeff: -0.280D-02 0.369D-01 0.146D+00 0.367D+00 0.453D+00
Gap= 0.134 Goal= None Shift= 0.000
RMSDP=9.91D-04 MaxDP=7.54D-02 DE=-1.01D-02 OVMax= 1.72D-02
Cycle 6 Pass 1 IDiag 1:
RMSU= 7.25D-04 CP: 1.04D+00 2.88D-01 9.63D-01 7.10D-01 6.32D-01
E= -1071.64082007372 Delta-E= -0.001600923162 Rises=F Damp=F
DIIS: error= 4.22D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1071.64082007372 IErMin= 6 ErrMin= 4.22D-04
ErrMax= 4.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-04 BMatP= 1.98D-03
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.22D-03
Coeff-Com: -0.284D-02 0.787D-02 0.533D-01 0.157D+00 0.290D+00 0.495D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.806D-01 0.919D+00
Coeff: -0.282D-02 0.783D-02 0.531D-01 0.156D+00 0.289D+00 0.496D+00
Gap= 0.134 Goal= None Shift= 0.000
RMSDP=3.34D-04 MaxDP=2.14D-02 DE=-1.60D-03 OVMax= 3.46D-03
Cycle 7 Pass 1 IDiag 1:
RMSU= 2.00D-04 CP: 1.04D+00 2.90D-01 9.71D-01 7.16D-01 6.38D-01
CP: 6.46D-01
E= -1071.64098384705 Delta-E= -0.000163773328 Rises=F Damp=F
DIIS: error= 1.69D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1071.64098384705 IErMin= 7 ErrMin= 1.69D-04
ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-05 BMatP= 2.14D-04
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03
Coeff-Com: -0.142D-02 0.773D-03 0.166D-01 0.544D-01 0.131D+00 0.321D+00
Coeff-Com: 0.477D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.724D-01
Coeff-En: 0.928D+00
Coeff: -0.142D-02 0.772D-03 0.166D-01 0.543D-01 0.131D+00 0.321D+00
Coeff: 0.478D+00
Gap= 0.134 Goal= None Shift= 0.000
RMSDP=8.94D-05 MaxDP=8.45D-03 DE=-1.64D-04 OVMax= 1.33D-03
Cycle 8 Pass 1 IDiag 1:
RMSU= 5.47D-05 CP: 1.04D+00 2.90D-01 9.73D-01 7.16D-01 6.24D-01
CP: 6.08D-01 7.94D-01
E= -1071.64100385475 Delta-E= -0.000020007699 Rises=F Damp=F
DIIS: error= 4.06D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1071.64100385475 IErMin= 8 ErrMin= 4.06D-05
ErrMax= 4.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 2.70D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.459D-03-0.315D-03 0.450D-02 0.155D-01 0.459D-01 0.130D+00
Coeff-Com: 0.238D+00 0.567D+00
Coeff: -0.459D-03-0.315D-03 0.450D-02 0.155D-01 0.459D-01 0.130D+00
Coeff: 0.238D+00 0.567D+00
Gap= 0.134 Goal= None Shift= 0.000
RMSDP=1.00D-04 MaxDP=1.18D-02 DE=-2.00D-05 OVMax= 9.55D-04
Cycle 9 Pass 1 IDiag 1:
RMSU= 2.61D-05 CP: 1.04D+00 2.88D-01 9.71D-01 7.14D-01 6.33D-01
CP: 6.64D-01 7.14D-01 4.93D-01
E= -1071.64100451110 Delta-E= -0.000000656345 Rises=F Damp=F
DIIS: error= 2.87D-05 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1071.64100451110 IErMin= 9 ErrMin= 2.87D-05
ErrMax= 2.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-07 BMatP= 1.00D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.743D-04-0.305D-03 0.642D-03 0.220D-02 0.112D-01 0.393D-01
Coeff-Com: 0.832D-01 0.387D+00 0.477D+00
Coeff: -0.743D-04-0.305D-03 0.642D-03 0.220D-02 0.112D-01 0.393D-01
Coeff: 0.832D-01 0.387D+00 0.477D+00
Gap= 0.134 Goal= None Shift= 0.000
RMSDP=3.13D-05 MaxDP=2.95D-03 DE=-6.56D-07 OVMax= 5.36D-04
Cycle 10 Pass 1 IDiag 1:
RMSU= 6.61D-06 CP: 1.04D+00 2.89D-01 9.72D-01 7.15D-01 6.35D-01
CP: 6.47D-01 7.41D-01 6.61D-01 5.80D-01
E= -1071.64100489831 Delta-E= -0.000000387211 Rises=F Damp=F
DIIS: error= 6.30D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -1071.64100489831 IErMin=10 ErrMin= 6.30D-06
ErrMax= 6.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-08 BMatP= 3.35D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.116D-04-0.134D-03-0.128D-03-0.599D-03 0.142D-02 0.808D-02
Coeff-Com: 0.215D-01 0.166D+00 0.298D+00 0.506D+00
Coeff: 0.116D-04-0.134D-03-0.128D-03-0.599D-03 0.142D-02 0.808D-02
Coeff: 0.215D-01 0.166D+00 0.298D+00 0.506D+00
Gap= 0.134 Goal= None Shift= 0.000
RMSDP=5.64D-06 MaxDP=4.62D-04 DE=-3.87D-07 OVMax= 1.06D-04
Cycle 11 Pass 1 IDiag 1:
RMSU= 2.29D-06 CP: 1.04D+00 2.88D-01 9.72D-01 7.14D-01 6.35D-01
CP: 6.48D-01 7.37D-01 6.55D-01 6.54D-01 5.07D-01
E= -1071.64100493141 Delta-E= -0.000000033104 Rises=F Damp=F
DIIS: error= 1.04D-06 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -1071.64100493141 IErMin=11 ErrMin= 1.04D-06
ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-09 BMatP= 3.18D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.905D-05-0.421D-04-0.107D-03-0.456D-03-0.257D-04 0.103D-02
Coeff-Com: 0.451D-02 0.509D-01 0.119D+00 0.262D+00 0.563D+00
Coeff: 0.905D-05-0.421D-04-0.107D-03-0.456D-03-0.257D-04 0.103D-02
Coeff: 0.451D-02 0.509D-01 0.119D+00 0.262D+00 0.563D+00
Gap= 0.134 Goal= None Shift= 0.000
RMSDP=2.17D-06 MaxDP=3.36D-04 DE=-3.31D-08 OVMax= 2.14D-05
Cycle 12 Pass 1 IDiag 1:
RMSU= 7.00D-07 CP: 1.04D+00 2.88D-01 9.72D-01 7.15D-01 6.34D-01
CP: 6.48D-01 7.39D-01 6.66D-01 6.50D-01 5.63D-01
CP: 6.65D-01
E= -1071.64100493315 Delta-E= -0.000000001741 Rises=F Damp=F
DIIS: error= 4.36D-07 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -1071.64100493315 IErMin=12 ErrMin= 4.36D-07
ErrMax= 4.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-10 BMatP= 1.85D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.248D-05-0.247D-05-0.506D-04-0.187D-03-0.239D-03-0.741D-03
Coeff-Com: -0.622D-03 0.251D-02 0.231D-01 0.644D-01 0.287D+00 0.625D+00
Coeff: 0.248D-05-0.247D-05-0.506D-04-0.187D-03-0.239D-03-0.741D-03
Coeff: -0.622D-03 0.251D-02 0.231D-01 0.644D-01 0.287D+00 0.625D+00
Gap= 0.134 Goal= None Shift= 0.000
RMSDP=8.56D-07 MaxDP=1.06D-04 DE=-1.74D-09 OVMax= 6.50D-06
Cycle 13 Pass 1 IDiag 1:
RMSU= 2.46D-07 CP: 1.04D+00 2.88D-01 9.72D-01 7.15D-01 6.34D-01
CP: 6.48D-01 7.39D-01 6.61D-01 6.59D-01 5.52D-01
CP: 7.61D-01 6.98D-01
E= -1071.64100493335 Delta-E= -0.000000000200 Rises=F Damp=F
DIIS: error= 1.79D-07 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -1071.64100493335 IErMin=13 ErrMin= 1.79D-07
ErrMax= 1.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-11 BMatP= 2.27D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.146D-06 0.381D-05-0.165D-04-0.521D-04-0.116D-03-0.511D-03
Coeff-Com: -0.760D-03-0.402D-02 0.108D-02 0.901D-02 0.105D+00 0.365D+00
Coeff-Com: 0.526D+00
Coeff: -0.146D-06 0.381D-05-0.165D-04-0.521D-04-0.116D-03-0.511D-03
Coeff: -0.760D-03-0.402D-02 0.108D-02 0.901D-02 0.105D+00 0.365D+00
Coeff: 0.526D+00
Gap= 0.134 Goal= None Shift= 0.000
RMSDP=1.89D-07 MaxDP=2.02D-05 DE=-2.00D-10 OVMax= 3.59D-06
Cycle 14 Pass 1 IDiag 1:
RMSU= 7.52D-08 CP: 1.04D+00 2.88D-01 9.72D-01 7.15D-01 6.34D-01
CP: 6.48D-01 7.39D-01 6.61D-01 6.60D-01 5.59D-01
CP: 7.44D-01 7.54D-01 8.08D-01
E= -1071.64100493338 Delta-E= -0.000000000029 Rises=F Damp=F
DIIS: error= 5.59D-08 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -1071.64100493338 IErMin=14 ErrMin= 5.59D-08
ErrMax= 5.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-12 BMatP= 3.78D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.457D-06 0.234D-05-0.245D-05-0.446D-05-0.284D-04-0.162D-03
Coeff-Com: -0.279D-03-0.222D-02-0.196D-02-0.344D-02 0.175D-01 0.985D-01
Coeff-Com: 0.249D+00 0.643D+00
Coeff: -0.457D-06 0.234D-05-0.245D-05-0.446D-05-0.284D-04-0.162D-03
Coeff: -0.279D-03-0.222D-02-0.196D-02-0.344D-02 0.175D-01 0.985D-01
Coeff: 0.249D+00 0.643D+00
Gap= 0.134 Goal= None Shift= 0.000
RMSDP=6.82D-08 MaxDP=8.67D-06 DE=-2.91D-11 OVMax= 8.48D-07
Cycle 15 Pass 1 IDiag 1:
RMSU= 2.70D-08 CP: 1.04D+00 2.88D-01 9.72D-01 7.15D-01 6.34D-01
CP: 6.48D-01 7.39D-01 6.61D-01 6.60D-01 5.58D-01
CP: 7.52D-01 7.60D-01 8.20D-01 8.86D-01
E= -1071.64100493340 Delta-E= -0.000000000021 Rises=F Damp=F
DIIS: error= 2.63D-08 at cycle 15 NSaved= 15.
NSaved=15 IEnMin=15 EnMin= -1071.64100493340 IErMin=15 ErrMin= 2.63D-08
ErrMax= 2.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-13 BMatP= 2.49D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.266D-06 0.867D-06 0.660D-06 0.383D-05-0.234D-05-0.319D-04
Coeff-Com: -0.678D-04-0.815D-03-0.126D-02-0.348D-02-0.337D-02 0.971D-02
Coeff-Com: 0.785D-01 0.360D+00 0.561D+00
Coeff: -0.266D-06 0.867D-06 0.660D-06 0.383D-05-0.234D-05-0.319D-04
Coeff: -0.678D-04-0.815D-03-0.126D-02-0.348D-02-0.337D-02 0.971D-02
Coeff: 0.785D-01 0.360D+00 0.561D+00
Gap= 0.134 Goal= None Shift= 0.000
RMSDP=2.45D-08 MaxDP=1.73D-06 DE=-2.09D-11 OVMax= 3.96D-07
Cycle 16 Pass 1 IDiag 1:
RMSU= 1.19D-08 CP: 1.04D+00 2.88D-01 9.72D-01 7.15D-01 6.34D-01
CP: 6.48D-01 7.39D-01 6.61D-01 6.60D-01 5.57D-01
CP: 7.53D-01 7.62D-01 8.37D-01 9.19D-01 7.93D-01
E= -1071.64100493335 Delta-E= 0.000000000053 Rises=F Damp=F
DIIS: error= 8.33D-09 at cycle 16 NSaved= 16.
NSaved=16 IEnMin=15 EnMin= -1071.64100493340 IErMin=16 ErrMin= 8.33D-09
ErrMax= 8.33D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-14 BMatP= 4.78D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.690D-07 0.946D-07 0.792D-06 0.268D-05 0.286D-05 0.762D-05
Coeff-Com: 0.537D-05-0.104D-03-0.339D-03-0.145D-02-0.454D-02-0.107D-01
Coeff-Com: 0.380D-02 0.919D-01 0.320D+00 0.602D+00
Coeff: -0.690D-07 0.946D-07 0.792D-06 0.268D-05 0.286D-05 0.762D-05
Coeff: 0.537D-05-0.104D-03-0.339D-03-0.145D-02-0.454D-02-0.107D-01
Coeff: 0.380D-02 0.919D-01 0.320D+00 0.602D+00
Gap= 0.134 Goal= None Shift= 0.000
RMSDP=8.69D-09 MaxDP=1.17D-06 DE= 5.28D-11 OVMax= 1.56D-07
Cycle 17 Pass 1 IDiag 1:
RMSU= 3.12D-09 CP: 1.04D+00 2.88D-01 9.72D-01 7.15D-01 6.34D-01
CP: 6.48D-01 7.39D-01 6.61D-01 6.60D-01 5.57D-01
CP: 7.54D-01 7.62D-01 8.48D-01 9.32D-01 8.72D-01
CP: 7.83D-01
E= -1071.64100493336 Delta-E= -0.000000000011 Rises=F Damp=F
DIIS: error= 3.00D-09 at cycle 17 NSaved= 17.
NSaved=17 IEnMin=15 EnMin= -1071.64100493340 IErMin=17 ErrMin= 3.00D-09
ErrMax= 3.00D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-15 BMatP= 7.65D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.923D-09-0.417D-07 0.377D-06 0.978D-06 0.165D-05 0.723D-05
Coeff-Com: 0.953D-05 0.268D-04-0.386D-04-0.415D-03-0.200D-02-0.649D-02
Coeff-Com: -0.588D-02 0.856D-02 0.988D-01 0.300D+00 0.608D+00
Coeff: 0.923D-09-0.417D-07 0.377D-06 0.978D-06 0.165D-05 0.723D-05
Coeff: 0.953D-05 0.268D-04-0.386D-04-0.415D-03-0.200D-02-0.649D-02
Coeff: -0.588D-02 0.856D-02 0.988D-01 0.300D+00 0.608D+00
Gap= 0.134 Goal= None Shift= 0.000
RMSDP=4.96D-09 MaxDP=7.70D-07 DE=-1.09D-11 OVMax= 5.18D-08
SCF Done: E(RB3LYP) = -1071.64100493 A.U. after 17 cycles
NFock= 17 Conv=0.50D-08 -V/T= 2.0078
KE= 1.063364498349D+03 PE=-5.197216573424D+03 EE= 1.720332275570D+03
Leave Link 502 at Wed Jan 16 18:15:51 2019, MaxMem= 536870912 cpu: 1706.8 elap: 427.0
(Enter /usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 342
NBasis= 342 NAE= 65 NBE= 65 NFC= 0 NFV= 0
NROrb= 342 NOA= 65 NOB= 65 NVA= 277 NVB= 277
**** Warning!!: The largest alpha MO coefficient is 0.92879057D+02
Leave Link 801 at Wed Jan 16 18:15:51 2019, MaxMem= 536870912 cpu: 0.1 elap: 0.1
(Enter /usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l1101.exe)
Using compressed storage, NAtomX= 33.
Will process 34 centers per pass.
Leave Link 1101 at Wed Jan 16 18:15:51 2019, MaxMem= 536870912 cpu: 1.8 elap: 0.5
(Enter /usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l1102.exe)
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
Leave Link 1102 at Wed Jan 16 18:15:52 2019, MaxMem= 536870912 cpu: 0.3 elap: 0.1
(Enter /usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l1110.exe)
Forming Gx(P) for the SCF density, NAtomX= 33.
Integral derivatives from FoFJK, PRISM(SPDF).
Do as many integral derivatives as possible in FoFJK.
G2DrvN: MDV= 536868136.
G2DrvN: will do 34 centers at a time, making 1 passes.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
End of G2Drv F.D. properties file 721 does not exist.
End of G2Drv F.D. properties file 722 does not exist.
End of G2Drv F.D. properties file 788 does not exist.
Leave Link 1110 at Wed Jan 16 18:31:10 2019, MaxMem= 536870912 cpu: 3671.8 elap: 918.2
(Enter /usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l1002.exe)
Minotr: Closed shell wavefunction.
IDoAtm=111111111111111111111111111111111
Direct CPHF calculation.
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
10206 words used for storage of precomputed grid.
Two-electron integrals replicated using symmetry.
MDV= 536870912 using IRadAn= 1.
Solving linear equations simultaneously, MaxMat= 384.
FoF2E skips out because all densities are zero.
CalDSu exits because no D1Ps are significant.
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 900000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=0 IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0
Integrals replicated using symmetry in FoFCou.
Raff kept on since 88.79% of shell-pairs survive, threshold= 0.20 IRatSp=89.
There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
99 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 2.33D+02 9.26D+00.
AX will form 99 AO Fock derivatives at one time.
99 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 6.16D+01 1.25D+00.
99 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 5.29D-01 6.51D-02.
99 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 1.65D-03 3.45D-03.
99 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 2.65D-06 1.35D-04.
86 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 2.71D-09 3.76D-06.
13 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 2.77D-12 1.35D-07.
3 vectors produced by pass 7 Test12= 1.80D-14 1.00D-09 XBig12= 2.63D-15 4.56D-09.
InvSVY: IOpt=1 It= 1 EMax= 1.07D-14
Solved reduced A of dimension 597 with 102 vectors.
FullF1: Do perturbations 1 to 3.
Isotropic polarizability for W= 0.000000 173.96 Bohr**3.
End of Minotr F.D. properties file 721 does not exist.
End of Minotr F.D. properties file 722 does not exist.
End of Minotr F.D. properties file 788 does not exist.
Leave Link 1002 at Wed Jan 16 19:03:27 2019, MaxMem= 536870912 cpu: 7746.2 elap: 1937.0
(Enter /usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************