Ticket #15792: ch.log

File ch.log, 109.1 KB (added by neryvillegas@…, 16 months ago)

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1 Entering Gaussian System, Link 0=g16
2 Initial command:
3 /opt/shared/g16/l1.exe "/scratch/298577/Gau-23114.inp" -scrdir="/scratch/298577/"
4 Entering Link 1 = /opt/shared/g16/l1.exe PID= 23117.
5
6 Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved.
7
8 This is part of the Gaussian(R) 16 program. It is based on
9 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
10 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
11 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
12 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
13 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
14 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
15 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
16 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
17 University), and the Gaussian 82(TM) system (copyright 1983,
18 Carnegie Mellon University). Gaussian is a federally registered
19 trademark of Gaussian, Inc.
20
21 This software contains proprietary and confidential information,
22 including trade secrets, belonging to Gaussian, Inc.
23
24 This software is provided under written license and may be
25 used, copied, transmitted, or stored only in accord with that
26 written license.
27
28 The following legend is applicable only to US Government
29 contracts under FAR:
30
31 RESTRICTED RIGHTS LEGEND
32
33 Use, reproduction and disclosure by the US Government is
34 subject to restrictions as set forth in subparagraphs (a)
35 and (c) of the Commercial Computer Software - Restricted
36 Rights clause in FAR 52.227-19.
37
38 Gaussian, Inc.
39 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
40
41
42 ---------------------------------------------------------------
43 Warning -- This program may not be used in any manner that
44 competes with the business of Gaussian, Inc. or will provide
45 assistance to any competitor of Gaussian, Inc. The licensee
46 of this program is prohibited from giving any competitor of
47 Gaussian, Inc. access to this program. By using this program,
48 the user acknowledges that Gaussian, Inc. is engaged in the
49 business of creating and licensing software in the field of
50 computational chemistry and represents and warrants to the
51 licensee that it is not a competitor of Gaussian, Inc. and that
52 it will not use this program in any manner prohibited above.
53 ---------------------------------------------------------------
54
55
56 Cite this work as:
57 Gaussian 16, Revision B.01,
58 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
59 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
60 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
61 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
62 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
63 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
64 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
65 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
66 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
67 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
68 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
69 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
70 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
71 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
72 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
73 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
74
75 ******************************************
76 Gaussian 16: ES64L-G16RevB.01 20-Dec-2017
77 8-Jul-2024
78 ******************************************
79 %chk=wfn_etileno.chk
80 %mem=4gb
81 %nprocs=4
82 Will use up to 4 processors via shared memory.
83 ------------------------------------------
84 #p wb97xd/def2tzvpp opt freq int=ultrafine
85 ------------------------------------------
86 1/18=20,19=15,26=4,38=1/1,3;
87 2/9=110,12=2,17=6,18=5,40=1/2;
88 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-58,75=-5/1,2,3;
89 4//1;
90 5/5=2,38=5/2;
91 6/7=2,8=2,9=2,10=2,28=1/1;
92 7//1,2,3,16;
93 1/18=20,19=15,26=4/3(2);
94 2/9=110/2;
95 99//99;
96 2/9=110/2;
97 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-58,75=-5/1,2,3;
98 4/5=5,16=3,69=1/1;
99 5/5=2,38=5/2;
100 7//1,2,3,16;
101 1/18=20,19=15,26=4/3(-5);
102 2/9=110/2;
103 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
104 99/9=1/99;
105 Leave Link 1 at Mon Jul 8 13:02:07 2024, MaxMem= 536870912 cpu: 0.2 elap: 0.1
106 (Enter /opt/shared/g16/l101.exe)
107 -------------------
108 opt O2 in gas phase
109 -------------------
110 Symbolic Z-matrix:
111 Charge = 1 Multiplicity = 1
112 C -4.40753 2.14971 0.
113 H -5.63481 1.6747 0.
114
115 Add virtual bond connecting atoms H2 and C1 Dist= 2.49D+00.
116 ITRead= 0 0
117 MicOpt= -1 -1
118 NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
119 NMic= 0 NMicF= 0.
120 Isotopes and Nuclear Properties:
121 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
122 in nuclear magnetons)
123
124 Atom 1 2
125 IAtWgt= 12 1
126 AtmWgt= 12.0000000 1.0078250
127 NucSpn= 0 1
128 AtZEff= -0.0000000 -0.0000000
129 NQMom= 0.0000000 0.0000000
130 NMagM= 0.0000000 2.7928460
131 AtZNuc= 6.0000000 1.0000000
132 Leave Link 101 at Mon Jul 8 13:02:08 2024, MaxMem= 536870912 cpu: 0.7 elap: 0.2
133 (Enter /opt/shared/g16/l103.exe)
134
135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
136 Berny optimization.
137 Initialization pass.
138 ----------------------------
139 ! Initial Parameters !
140 ! (Angstroms and Degrees) !
141 -------------------------- --------------------------
142 ! Name Definition Value Derivative Info. !
143 --------------------------------------------------------------------------------
144 ! R1 R(1,2) 1.316 estimate D2E/DX2 !
145 --------------------------------------------------------------------------------
146 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04
147 Number of steps in this run= 20 maximum allowed number of steps= 100.
148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
149
150 Leave Link 103 at Mon Jul 8 13:02:14 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.2
151 (Enter /opt/shared/g16/l202.exe)
152 Input orientation:
153 ---------------------------------------------------------------------
154 Center Atomic Atomic Coordinates (Angstroms)
155 Number Number Type X Y Z
156 ---------------------------------------------------------------------
157 1 6 0 -4.407532 2.149705 0.000000
158 2 1 0 -5.634815 1.674696 0.000000
159 ---------------------------------------------------------------------
160 Stoichiometry CH(1+)
161 Framework group C*V[C*(HC)]
162 Deg. of freedom 1
163 Full point group C*V NOp 4
164 Largest Abelian subgroup C2V NOp 4
165 Largest concise Abelian subgroup C1 NOp 1
166 Standard orientation:
167 ---------------------------------------------------------------------
168 Center Atomic Atomic Coordinates (Angstroms)
169 Number Number Type X Y Z
170 ---------------------------------------------------------------------
171 1 6 0 -0.000000 -0.000000 0.188000
172 2 1 0 0.000000 0.000000 -1.128000
173 ---------------------------------------------------------------------
174 Rotational constants (GHZ): 0.0000000 313.8655995 313.8655995
175 Leave Link 202 at Mon Jul 8 13:02:15 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.1
176 (Enter /opt/shared/g16/l301.exe)
177 Standard basis: def2TZVPP (5D, 7F)
178 Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
179 There are 25 symmetry adapted cartesian basis functions of A1 symmetry.
180 There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
181 There are 11 symmetry adapted cartesian basis functions of B1 symmetry.
182 There are 11 symmetry adapted cartesian basis functions of B2 symmetry.
183 There are 21 symmetry adapted basis functions of A1 symmetry.
184 There are 4 symmetry adapted basis functions of A2 symmetry.
185 There are 10 symmetry adapted basis functions of B1 symmetry.
186 There are 10 symmetry adapted basis functions of B2 symmetry.
187 45 basis functions, 68 primitive gaussians, 51 cartesian basis functions
188 3 alpha electrons 3 beta electrons
189 nuclear repulsion energy 2.4126620555 Hartrees.
190 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000
191 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
192 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121
193 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964
194 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000
195 NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
196 Integral buffers will be 131072 words long.
197 Raffenetti 2 integral format.
198 Two-electron integral symmetry is turned on.
199 R6Disp: Grimme-D2 Dispersion energy= -0.0000034383 Hartrees.
200 Nuclear repulsion after empirical dispersion term = 2.4126586172 Hartrees.
201 Leave Link 301 at Mon Jul 8 13:02:16 2024, MaxMem= 536870912 cpu: 0.3 elap: 0.1
202 (Enter /opt/shared/g16/l302.exe)
203 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
204 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
205 One-electron integrals computed using PRISM.
206 One-electron integral symmetry used in STVInt
207 4 Symmetry operations used in ECPInt.
208 ECPInt: NShTT= 153 NPrTT= 431 LenC2= 154 LenP2D= 424.
209 LDataN: DoStor=T MaxTD1= 6 Len= 172
210 NBasis= 45 RedAO= T EigKep= 3.62D-03 NBF= 21 4 10 10
211 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 21 4 10 10
212 Precomputing XC quadrature grid using
213 IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
214 Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
215 NSgBfM= 51 51 51 51 51 MxSgAt= 2 MxSgA2= 2.
216 Leave Link 302 at Mon Jul 8 13:02:17 2024, MaxMem= 536870912 cpu: 0.6 elap: 0.2
217 (Enter /opt/shared/g16/l303.exe)
218 DipDrv: MaxL=1.
219 Leave Link 303 at Mon Jul 8 13:02:18 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.1
220 (Enter /opt/shared/g16/l401.exe)
221 ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
222 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess.
223 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
224 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
225 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
226 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
227 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
228 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
229 Petite list used in FoFCou.
230 Harris En= -36.6843124979312
231 JPrj=0 DoOrth=F DoCkMO=F.
232 Initial guess orbital symmetries:
233 Occupied (SG) (SG) (SG)
234 Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI)
235 (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
236 (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PHI) (PHI)
237 (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA)
238 (PI) (PI) (PI) (PI) (SG) (SG) (SG)
239 The electronic state of the initial guess is 1-SG.
240 Leave Link 401 at Mon Jul 8 13:02:19 2024, MaxMem= 536870912 cpu: 1.0 elap: 0.3
241 (Enter /opt/shared/g16/l502.exe)
242 Keep R1 ints in memory in symmetry-blocked form, NReq=4567428.
243 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
244 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
245 wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
246 NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
247 Petite list used in FoFCou.
248 Closed shell SCF:
249 Using DIIS extrapolation, IDIIS= 1040.
250 NGot= 536870912 LenX= 536719278 LenY= 536716236
251 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
252 Requested convergence on MAX density matrix=1.00D-06.
253 Requested convergence on energy=1.00D-06.
254 No special actions if energy rises.
255 Integral accuracy reduced to 1.0D-05 until final iterations.
256
257 Cycle 1 Pass 0 IDiag 1:
258 E= -37.9264628404787
259 DIIS: error= 1.09D-01 at cycle 1 NSaved= 1.
260 NSaved= 1 IEnMin= 1 EnMin= -37.9264628404787 IErMin= 1 ErrMin= 1.09D-01
261 ErrMax= 1.09D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-01 BMatP= 1.79D-01
262 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
263 Coeff-Com: 0.100D+01
264 Coeff-En: 0.100D+01
265 Coeff: 0.100D+01
266 Gap= 0.310 Goal= None Shift= 0.000
267 GapD= 0.310 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1.
268 Damping current iteration by 2.50D-01
269 RMSDP=9.74D-03 MaxDP=1.60D-01 OVMax= 2.54D-01
270
271 Cycle 2 Pass 0 IDiag 1:
272 E= -37.9667228704566 Delta-E= -0.040260029978 Rises=F Damp=T
273 DIIS: error= 7.57D-02 at cycle 2 NSaved= 2.
274 NSaved= 2 IEnMin= 2 EnMin= -37.9667228704566 IErMin= 2 ErrMin= 7.57D-02
275 ErrMax= 7.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-02 BMatP= 1.79D-01
276 IDIUse=3 WtCom= 2.43D-01 WtEn= 7.57D-01
277 Coeff-Com: -0.222D+01 0.322D+01
278 Coeff-En: 0.000D+00 0.100D+01
279 Coeff: -0.540D+00 0.154D+01
280 Gap= 0.322 Goal= None Shift= 0.000
281 RMSDP=6.86D-03 MaxDP=9.30D-02 DE=-4.03D-02 OVMax= 3.26D-02
282
283 Cycle 3 Pass 0 IDiag 1:
284 E= -38.0631117047505 Delta-E= -0.096388834294 Rises=F Damp=F
285 DIIS: error= 1.10D-02 at cycle 3 NSaved= 3.
286 NSaved= 3 IEnMin= 3 EnMin= -38.0631117047505 IErMin= 3 ErrMin= 1.10D-02
287 ErrMax= 1.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-03 BMatP= 8.65D-02
288 IDIUse=3 WtCom= 8.90D-01 WtEn= 1.10D-01
289 Coeff-Com: 0.733D+00-0.871D+00 0.114D+01
290 Coeff-En: 0.000D+00 0.000D+00 0.100D+01
291 Coeff: 0.653D+00-0.776D+00 0.112D+01
292 Gap= 0.345 Goal= None Shift= 0.000
293 RMSDP=1.77D-03 MaxDP=4.34D-02 DE=-9.64D-02 OVMax= 3.55D-02
294
295 Cycle 4 Pass 0 IDiag 1:
296 E= -38.0668233397614 Delta-E= -0.003711635011 Rises=F Damp=F
297 DIIS: error= 1.44D-03 at cycle 4 NSaved= 4.
298 NSaved= 4 IEnMin= 4 EnMin= -38.0668233397614 IErMin= 4 ErrMin= 1.44D-03
299 ErrMax= 1.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-05 BMatP= 3.91D-03
300 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02
301 Coeff-Com: -0.178D+00 0.234D+00-0.172D-01 0.961D+00
302 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
303 Coeff: -0.175D+00 0.231D+00-0.170D-01 0.961D+00
304 Gap= 0.342 Goal= None Shift= 0.000
305 RMSDP=2.85D-04 MaxDP=3.16D-03 DE=-3.71D-03 OVMax= 5.91D-03
306
307 Cycle 5 Pass 0 IDiag 1:
308 E= -38.0669153583923 Delta-E= -0.000092018631 Rises=F Damp=F
309 DIIS: error= 2.93D-04 at cycle 5 NSaved= 5.
310 NSaved= 5 IEnMin= 5 EnMin= -38.0669153583923 IErMin= 5 ErrMin= 2.93D-04
311 ErrMax= 2.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-06 BMatP= 6.48D-05
312 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.93D-03
313 Coeff-Com: -0.204D-01 0.246D-01-0.423D-01-0.491D-01 0.109D+01
314 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
315 Coeff: -0.203D-01 0.245D-01-0.422D-01-0.489D-01 0.109D+01
316 Gap= 0.342 Goal= None Shift= 0.000
317 RMSDP=8.77D-05 MaxDP=2.08D-03 DE=-9.20D-05 OVMax= 1.14D-03
318
319 Cycle 6 Pass 0 IDiag 1:
320 E= -38.0669185779756 Delta-E= -0.000003219583 Rises=F Damp=F
321 DIIS: error= 2.32D-05 at cycle 6 NSaved= 6.
322 NSaved= 6 IEnMin= 6 EnMin= -38.0669185779756 IErMin= 6 ErrMin= 2.32D-05
323 ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 2.00D-06
324 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
325 Coeff-Com: -0.599D-02 0.844D-02 0.139D-02 0.792D-02-0.167D+00 0.116D+01
326 Coeff: -0.599D-02 0.844D-02 0.139D-02 0.792D-02-0.167D+00 0.116D+01
327 Gap= 0.342 Goal= None Shift= 0.000
328 RMSDP=6.17D-06 MaxDP=9.05D-05 DE=-3.22D-06 OVMax= 1.03D-04
329
330 Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
331 Cycle 7 Pass 1 IDiag 1:
332 E= -38.0669312936032 Delta-E= -0.000012715628 Rises=F Damp=F
333 DIIS: error= 5.51D-05 at cycle 1 NSaved= 1.
334 NSaved= 1 IEnMin= 1 EnMin= -38.0669312936032 IErMin= 1 ErrMin= 5.51D-05
335 ErrMax= 5.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-08 BMatP= 3.91D-08
336 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
337 Coeff-Com: 0.100D+01
338 Coeff: 0.100D+01
339 Gap= 0.342 Goal= None Shift= 0.000
340 RMSDP=6.17D-06 MaxDP=9.05D-05 DE=-1.27D-05 OVMax= 5.79D-05
341
342 Cycle 8 Pass 1 IDiag 1:
343 E= -38.0669313142113 Delta-E= -0.000000020608 Rises=F Damp=F
344 DIIS: error= 4.29D-06 at cycle 2 NSaved= 2.
345 NSaved= 2 IEnMin= 2 EnMin= -38.0669313142113 IErMin= 2 ErrMin= 4.29D-06
346 ErrMax= 4.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-10 BMatP= 3.91D-08
347 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
348 Coeff-Com: -0.336D-01 0.103D+01
349 Coeff: -0.336D-01 0.103D+01
350 Gap= 0.342 Goal= None Shift= 0.000
351 RMSDP=7.29D-07 MaxDP=1.66D-05 DE=-2.06D-08 OVMax= 1.50D-05
352
353 Cycle 9 Pass 1 IDiag 1:
354 E= -38.0669313147778 Delta-E= -0.000000000566 Rises=F Damp=F
355 DIIS: error= 1.38D-06 at cycle 3 NSaved= 3.
356 NSaved= 3 IEnMin= 3 EnMin= -38.0669313147778 IErMin= 3 ErrMin= 1.38D-06
357 ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-11 BMatP= 5.59D-10
358 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
359 Coeff-Com: -0.225D-01 0.227D+00 0.795D+00
360 Coeff: -0.225D-01 0.227D+00 0.795D+00
361 Gap= 0.342 Goal= None Shift= 0.000
362 RMSDP=1.95D-07 MaxDP=4.07D-06 DE=-5.66D-10 OVMax= 5.64D-06
363
364 Cycle 10 Pass 1 IDiag 1:
365 E= -38.0669313148521 Delta-E= -0.000000000074 Rises=F Damp=F
366 DIIS: error= 1.54D-07 at cycle 4 NSaved= 4.
367 NSaved= 4 IEnMin= 4 EnMin= -38.0669313148521 IErMin= 4 ErrMin= 1.54D-07
368 ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-13 BMatP= 6.01D-11
369 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
370 Coeff-Com: 0.406D-02-0.624D-01-0.117D+00 0.118D+01
371 Coeff: 0.406D-02-0.624D-01-0.117D+00 0.118D+01
372 Gap= 0.342 Goal= None Shift= 0.000
373 RMSDP=5.19D-08 MaxDP=7.21D-07 DE=-7.44D-11 OVMax= 1.04D-06
374
375 Cycle 11 Pass 1 IDiag 1:
376 E= -38.0669313148542 Delta-E= -0.000000000002 Rises=F Damp=F
377 DIIS: error= 3.60D-08 at cycle 5 NSaved= 5.
378 NSaved= 5 IEnMin= 5 EnMin= -38.0669313148542 IErMin= 5 ErrMin= 3.60D-08
379 ErrMax= 3.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-14 BMatP= 8.03D-13
380 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
381 Coeff-Com: 0.105D-03-0.879D-05 0.334D-02-0.161D+00 0.116D+01
382 Coeff: 0.105D-03-0.879D-05 0.334D-02-0.161D+00 0.116D+01
383 Gap= 0.342 Goal= None Shift= 0.000
384 RMSDP=8.37D-09 MaxDP=1.21D-07 DE=-2.13D-12 OVMax= 1.84D-07
385
386 SCF Done: E(RwB97XD) = -38.0669313149 A.U. after 11 cycles
387 NFock= 11 Conv=0.84D-08 -V/T= 2.0073
388 KE= 3.778952305838D+01 PE=-9.068391900419D+01 EE= 1.241480601378D+01
389 Leave Link 502 at Mon Jul 8 13:02:20 2024, MaxMem= 536870912 cpu: 2.9 elap: 0.8
390 (Enter /opt/shared/g16/l601.exe)
391 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
392
393 **********************************************************************
394
395 Population analysis using the SCF Density.
396
397 **********************************************************************
398
399 Orbital symmetries:
400 Occupied (SG) (SG) (SG)
401 Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
402 (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
403 (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PHI) (PHI)
404 (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA)
405 (PI) (PI) (PI) (PI) (SG) (SG) (SG)
406 The electronic state is 1-SG.
407 Alpha occ. eigenvalues -- -10.91367 -1.09446 -0.78567
408 Alpha virt. eigenvalues -- -0.44342 -0.44342 -0.18961 0.00418 0.04572
409 Alpha virt. eigenvalues -- 0.04572 0.06706 0.16165 0.30149 0.30149
410 Alpha virt. eigenvalues -- 0.41762 0.41762 0.65129 0.74716 0.74716
411 Alpha virt. eigenvalues -- 0.98348 1.01389 1.11339 1.11339 1.35687
412 Alpha virt. eigenvalues -- 2.23055 2.24986 2.24986 2.26153 2.26153
413 Alpha virt. eigenvalues -- 2.33709 2.33709 2.45523 2.59339 2.59339
414 Alpha virt. eigenvalues -- 2.71696 2.71696 3.02125 3.12184 3.12184
415 Alpha virt. eigenvalues -- 3.45377 3.45377 3.96856 3.96856 4.11890
416 Alpha virt. eigenvalues -- 4.77732 21.00230
417 Condensed to atoms (all electrons):
418 1 2
419 1 C 4.990256 0.274776
420 2 H 0.274776 0.460192
421 Mulliken charges:
422 1
423 1 C 0.734968
424 2 H 0.265032
425 Sum of Mulliken charges = 1.00000
426 Mulliken charges with hydrogens summed into heavy atoms:
427 1
428 1 C 1.000000
429 Electronic spatial extent (au): <R**2>= 14.1228
430 Charge= 1.0000 electrons
431 Dipole moment (field-independent basis, Debye):
432 X= 0.0000 Y= -0.0000 Z= -1.4647 Tot= 1.4647
433 Quadrupole moment (field-independent basis, Debye-Ang):
434 XX= -4.0129 YY= -4.0129 ZZ= -3.8396
435 XY= -0.0000 XZ= -0.0000 YZ= -0.0000
436 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
437 XX= -0.0578 YY= -0.0578 ZZ= 0.1156
438 XY= -0.0000 XZ= -0.0000 YZ= -0.0000
439 Octapole moment (field-independent basis, Debye-Ang**2):
440 XXX= -0.0000 YYY= 0.0000 ZZZ= -4.3608 XYY= -0.0000
441 XXY= 0.0000 XXZ= -0.1786 XZZ= -0.0000 YZZ= 0.0000
442 YYZ= -0.1786 XYZ= -0.0000
443 Hexadecapole moment (field-independent basis, Debye-Ang**3):
444 XXXX= -3.0366 YYYY= -3.0366 ZZZZ= -7.5704 XXXY= -0.0000
445 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000
446 ZZZY= 0.0000 XXYY= -1.0122 XXZZ= -2.4176 YYZZ= -2.4176
447 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000
448 N-N= 2.412658617171D+00 E-N=-9.068391923524D+01 KE= 3.778952305838D+01
449 Symmetry A1 KE= 3.778952305838D+01
450 Symmetry A2 KE= 1.209468392691D-31
451 Symmetry B1 KE= 6.359645149807D-32
452 Symmetry B2 KE= 6.600522368382D-32
453 No NMR shielding tensors so no spin-rotation constants.
454 Leave Link 601 at Mon Jul 8 13:02:21 2024, MaxMem= 536870912 cpu: 0.6 elap: 0.3
455 (Enter /opt/shared/g16/l701.exe)
456 ... and contract with generalized density number 0.
457 Compute integral first derivatives.
458 R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient.
459 4 Symmetry operations used in ECPInt.
460 ECPInt: NShTT= 153 NPrTT= 431 LenC2= 154 LenP2D= 424.
461 LDataN: DoStor=T MaxTD1= 7 Len= 274
462 Leave Link 701 at Mon Jul 8 13:02:22 2024, MaxMem= 536870912 cpu: 0.7 elap: 0.2
463 (Enter /opt/shared/g16/l702.exe)
464 L702 exits ... SP integral derivatives will be done elsewhere.
465 Leave Link 702 at Mon Jul 8 13:02:23 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.1
466 (Enter /opt/shared/g16/l703.exe)
467 Integral derivatives from FoFJK, PRISM(SPDF).
468 Compute integral first derivatives, UseDBF=F ICtDFT= 0.
469 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
470 FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F
471 IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1.
472 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
473 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
474 wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0
475 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
476 Petite list used in FoFCou.
477 Leave Link 703 at Mon Jul 8 13:02:25 2024, MaxMem= 536870912 cpu: 3.7 elap: 1.0
478 (Enter /opt/shared/g16/l716.exe)
479 Dipole = 7.60348804D-17-1.48832246D-16-5.76256510D-01
480 ***** Axes restored to original set *****
481 -------------------------------------------------------------------
482 Center Atomic Forces (Hartrees/Bohr)
483 Number Number X Y Z
484 -------------------------------------------------------------------
485 1 6 -0.055762750 -0.021582497 -0.000000000
486 2 1 0.055762750 0.021582497 0.000000000
487 -------------------------------------------------------------------
488 Cartesian Forces: Max 0.055762750 RMS 0.034521918
489 Leave Link 716 at Mon Jul 8 13:02:26 2024, MaxMem= 536870912 cpu: 0.2 elap: 0.1
490 (Enter /opt/shared/g16/l103.exe)
491
492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
493 Berny optimization.
494 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
495 Internal Forces: Max 0.059793716 RMS 0.059793716
496 Search for a local minimum.
497 Step number 1 out of a maximum of 20
498 All quantities printed in internal units (Hartrees-Bohrs-Radians)
499 RMS Force = .59794D-01 SwitMx=.10000D-02 MixMth= 1
500 Mixed Optimization -- RFO/linear search
501 Second derivative matrix not updated -- first step.
502 The second derivative matrix:
503 R1
504 R1 0.17821
505 ITU= 0
506 Eigenvalues --- 0.17821
507 RFO step: Lambda=-1.82030280D-02 EMin= 1.78208717D-01
508 Linear search not attempted -- first point.
509 Maximum step size ( 0.300) exceeded in Quadratic search.
510 -- Step size scaled by 0.985
511 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000
512 Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000
513 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
514 ITry= 1 IFail=0 DXMaxC= 1.40D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
515 ClnCor: largest displacement from symmetrization is 2.22D-15 for atom 2.
516 Variable Old X -DE/DX Delta X Delta X Delta X New X
517 (Linear) (Quad) (Total)
518 R1 2.48688 -0.05979 0.00000 -0.30000 -0.30000 2.18688
519 Item Value Threshold Converged?
520 Maximum Force 0.059794 0.000450 NO
521 RMS Force 0.059794 0.000300 NO
522 Maximum Displacement 0.139888 0.001800 NO
523 RMS Displacement 0.212132 0.001200 NO
524 Predicted change in Energy=-9.918723D-03
525 Lowest energy point so far. Saving SCF results.
526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
527
528 Leave Link 103 at Mon Jul 8 13:02:26 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.0
529 (Enter /opt/shared/g16/l202.exe)
530 Input orientation:
531 ---------------------------------------------------------------------
532 Center Atomic Atomic Coordinates (Angstroms)
533 Number Number Type X Y Z
534 ---------------------------------------------------------------------
535 1 6 0 -4.481558 2.121054 0.000000
536 2 1 0 -5.560789 1.703347 -0.000000
537 ---------------------------------------------------------------------
538 Stoichiometry CH(1+)
539 Framework group C*V[C*(HC)]
540 Deg. of freedom 1
541 Full point group C*V NOp 4
542 RotChk: IX=0 Diff= 1.36D-16
543 Largest Abelian subgroup C2V NOp 4
544 Largest concise Abelian subgroup C1 NOp 1
545 Standard orientation:
546 ---------------------------------------------------------------------
547 Center Atomic Atomic Coordinates (Angstroms)
548 Number Number Type X Y Z
549 ---------------------------------------------------------------------
550 1 6 0 -0.000000 -0.000000 0.165321
551 2 1 0 0.000000 0.000000 -0.991926
552 ---------------------------------------------------------------------
553 Rotational constants (GHZ): 0.0000000 405.8854586 405.8854586
554 Leave Link 202 at Mon Jul 8 13:02:26 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.0
555 (Enter /opt/shared/g16/l301.exe)
556 Standard basis: def2TZVPP (5D, 7F)
557 Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
558 There are 25 symmetry adapted cartesian basis functions of A1 symmetry.
559 There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
560 There are 11 symmetry adapted cartesian basis functions of B1 symmetry.
561 There are 11 symmetry adapted cartesian basis functions of B2 symmetry.
562 There are 21 symmetry adapted basis functions of A1 symmetry.
563 There are 4 symmetry adapted basis functions of A2 symmetry.
564 There are 10 symmetry adapted basis functions of B1 symmetry.
565 There are 10 symmetry adapted basis functions of B2 symmetry.
566 45 basis functions, 68 primitive gaussians, 51 cartesian basis functions
567 3 alpha electrons 3 beta electrons
568 nuclear repulsion energy 2.7436352938 Hartrees.
569 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000
570 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
571 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121
572 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964
573 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000
574 NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
575 Integral buffers will be 131072 words long.
576 Raffenetti 2 integral format.
577 Two-electron integral symmetry is turned on.
578 R6Disp: Grimme-D2 Dispersion energy= -0.0000015900 Hartrees.
579 Nuclear repulsion after empirical dispersion term = 2.7436337038 Hartrees.
580 Leave Link 301 at Mon Jul 8 13:02:26 2024, MaxMem= 536870912 cpu: 0.2 elap: 0.1
581 (Enter /opt/shared/g16/l302.exe)
582 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
583 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
584 One-electron integrals computed using PRISM.
585 One-electron integral symmetry used in STVInt
586 4 Symmetry operations used in ECPInt.
587 ECPInt: NShTT= 153 NPrTT= 431 LenC2= 154 LenP2D= 425.
588 LDataN: DoStor=T MaxTD1= 6 Len= 172
589 NBasis= 45 RedAO= T EigKep= 1.49D-03 NBF= 21 4 10 10
590 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 21 4 10 10
591 Precomputing XC quadrature grid using
592 IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
593 Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
594 NSgBfM= 51 51 51 51 51 MxSgAt= 2 MxSgA2= 2.
595 Leave Link 302 at Mon Jul 8 13:02:26 2024, MaxMem= 536870912 cpu: 0.6 elap: 0.2
596 (Enter /opt/shared/g16/l303.exe)
597 DipDrv: MaxL=1.
598 Leave Link 303 at Mon Jul 8 13:02:26 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.1
599 (Enter /opt/shared/g16/l401.exe)
600 Initial guess from the checkpoint file: "wfn_etileno.chk"
601 B after Tr= -0.000000 0.000000 0.000000
602 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg.
603 Guess basis will be translated and rotated to current coordinates.
604 JPrj=2 DoOrth=T DoCkMO=T.
605 Initial guess orbital symmetries:
606 Occupied (SG) (SG) (SG)
607 Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
608 (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
609 (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PHI) (PHI)
610 (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA)
611 (PI) (PI) (PI) (PI) (SG) (SG) (SG)
612 The electronic state of the initial guess is 1-SG.
613 Generating alternative initial guess.
614 ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
615 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess.
616 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
617 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
618 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
619 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
620 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
621 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
622 Petite list used in FoFCou.
623 Harris En= -36.6769157323512
624 Leave Link 401 at Mon Jul 8 13:02:26 2024, MaxMem= 536870912 cpu: 1.1 elap: 0.3
625 (Enter /opt/shared/g16/l502.exe)
626 Keep R1 ints in memory in symmetry-blocked form, NReq=4567428.
627 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
628 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
629 wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
630 NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
631 Petite list used in FoFCou.
632 Closed shell SCF:
633 Using DIIS extrapolation, IDIIS= 1040.
634 NGot= 536870912 LenX= 536719278 LenY= 536716236
635 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
636 Requested convergence on MAX density matrix=1.00D-06.
637 Requested convergence on energy=1.00D-06.
638 No special actions if energy rises.
639 Integral accuracy reduced to 1.0D-05 until final iterations.
640
641 Cycle 1 Pass 0 IDiag 1:
642 E= -38.0754377877634
643 DIIS: error= 1.19D-02 at cycle 1 NSaved= 1.
644 NSaved= 1 IEnMin= 1 EnMin= -38.0754377877634 IErMin= 1 ErrMin= 1.19D-02
645 ErrMax= 1.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-03 BMatP= 3.33D-03
646 IDIUse=3 WtCom= 8.81D-01 WtEn= 1.19D-01
647 Coeff-Com: 0.100D+01
648 Coeff-En: 0.100D+01
649 Coeff: 0.100D+01
650 Recover alternate guess density for next cycle.
651 RMSDP=9.37D-03 MaxDP=1.38D-01 OVMax= 0.00D+00
652
653 Cycle 2 Pass 0 IDiag 1:
654 E= -37.9611508645894 Delta-E= 0.114286923174 Rises=F Damp=F
655 Switch densities from cycles 1 and 2 for lowest energy.
656 DIIS: error= 1.10D-01 at cycle 2 NSaved= 2.
657 NSaved= 2 IEnMin= 1 EnMin= -38.0754377877634 IErMin= 1 ErrMin= 1.19D-02
658 ErrMax= 1.10D-01 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.68D-01 BMatP= 3.33D-03
659 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
660 Coeff-Com: 0.996D+00 0.391D-02
661 Coeff: 0.996D+00 0.391D-02
662 Gap= 0.382 Goal= None Shift= 0.000
663 RMSDP=1.15D-03 MaxDP=1.76D-02 DE= 1.14D-01 OVMax= 2.15D-02
664
665 Cycle 3 Pass 0 IDiag 1:
666 E= -38.0784937747260 Delta-E= -0.117342910137 Rises=F Damp=F
667 DIIS: error= 1.44D-03 at cycle 3 NSaved= 3.
668 NSaved= 3 IEnMin= 3 EnMin= -38.0784937747260 IErMin= 3 ErrMin= 1.44D-03
669 ErrMax= 1.44D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.61D-05 BMatP= 3.33D-03
670 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
671 Coeff-Com: -0.562D-01 0.578D-02 0.105D+01
672 Coeff: -0.562D-01 0.578D-02 0.105D+01
673 Gap= 0.352 Goal= None Shift= 0.000
674 RMSDP=2.86D-04 MaxDP=3.55D-03 DE=-1.17D-01 OVMax= 5.47D-03
675
676 Cycle 4 Pass 0 IDiag 1:
677 E= -38.0785741759405 Delta-E= -0.000080401215 Rises=F Damp=F
678 DIIS: error= 2.63D-04 at cycle 4 NSaved= 4.
679 NSaved= 4 IEnMin= 4 EnMin= -38.0785741759405 IErMin= 4 ErrMin= 2.63D-04
680 ErrMax= 2.63D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.86D-06 BMatP= 4.61D-05
681 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
682 Coeff-Com: -0.763D-03-0.252D-03-0.170D+00 0.117D+01
683 Coeff: -0.763D-03-0.252D-03-0.170D+00 0.117D+01
684 Gap= 0.352 Goal= None Shift= 0.000
685 RMSDP=7.38D-05 MaxDP=9.04D-04 DE=-8.04D-05 OVMax= 1.63D-03
686
687 Cycle 5 Pass 0 IDiag 1:
688 E= -38.0785790217189 Delta-E= -0.000004845778 Rises=F Damp=F
689 DIIS: error= 5.84D-05 at cycle 5 NSaved= 5.
690 NSaved= 5 IEnMin= 5 EnMin= -38.0785790217189 IErMin= 5 ErrMin= 5.84D-05
691 ErrMax= 5.84D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.70D-08 BMatP= 1.86D-06
692 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
693 Coeff-Com: 0.151D-02-0.291D-03-0.127D-01-0.873D-01 0.110D+01
694 Coeff: 0.151D-02-0.291D-03-0.127D-01-0.873D-01 0.110D+01
695 Gap= 0.352 Goal= None Shift= 0.000
696 RMSDP=1.38D-05 MaxDP=2.71D-04 DE=-4.85D-06 OVMax= 3.18D-04
697
698 Cycle 6 Pass 0 IDiag 1:
699 E= -38.0785791558570 Delta-E= -0.000000134138 Rises=F Damp=F
700 DIIS: error= 6.25D-06 at cycle 6 NSaved= 6.
701 NSaved= 6 IEnMin= 6 EnMin= -38.0785791558570 IErMin= 6 ErrMin= 6.25D-06
702 ErrMax= 6.25D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.14D-09 BMatP= 4.70D-08
703 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
704 Coeff-Com: -0.177D-03 0.617D-04 0.344D-02-0.193D-01-0.720D-01 0.109D+01
705 Coeff: -0.177D-03 0.617D-04 0.344D-02-0.193D-01-0.720D-01 0.109D+01
706 Gap= 0.352 Goal= None Shift= 0.000
707 RMSDP=2.31D-06 MaxDP=4.34D-05 DE=-1.34D-07 OVMax= 4.06D-05
708
709 Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
710 Cycle 7 Pass 1 IDiag 1:
711 E= -38.0785928190620 Delta-E= -0.000013663205 Rises=F Damp=F
712 DIIS: error= 7.87D-05 at cycle 1 NSaved= 1.
713 NSaved= 1 IEnMin= 1 EnMin= -38.0785928190620 IErMin= 1 ErrMin= 7.87D-05
714 ErrMax= 7.87D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.34D-08 BMatP= 8.34D-08
715 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
716 Coeff-Com: 0.100D+01
717 Coeff: 0.100D+01
718 Gap= 0.352 Goal= None Shift= 0.000
719 RMSDP=2.31D-06 MaxDP=4.34D-05 DE=-1.37D-05 OVMax= 6.47D-05
720
721 Cycle 8 Pass 1 IDiag 1:
722 E= -38.0785928589136 Delta-E= -0.000000039852 Rises=F Damp=F
723 DIIS: error= 5.28D-06 at cycle 2 NSaved= 2.
724 NSaved= 2 IEnMin= 2 EnMin= -38.0785928589136 IErMin= 2 ErrMin= 5.28D-06
725 ErrMax= 5.28D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.65D-10 BMatP= 8.34D-08
726 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
727 Coeff-Com: -0.313D-01 0.103D+01
728 Coeff: -0.313D-01 0.103D+01
729 Gap= 0.352 Goal= None Shift= 0.000
730 RMSDP=1.00D-06 MaxDP=2.65D-05 DE=-3.99D-08 OVMax= 1.51D-05
731
732 Cycle 9 Pass 1 IDiag 1:
733 E= -38.0785928596931 Delta-E= -0.000000000780 Rises=F Damp=F
734 DIIS: error= 1.34D-06 at cycle 3 NSaved= 3.
735 NSaved= 3 IEnMin= 3 EnMin= -38.0785928596931 IErMin= 3 ErrMin= 1.34D-06
736 ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.76D-11 BMatP= 9.65D-10
737 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
738 Coeff-Com: -0.175D-01 0.188D+00 0.830D+00
739 Coeff: -0.175D-01 0.188D+00 0.830D+00
740 Gap= 0.352 Goal= None Shift= 0.000
741 RMSDP=1.70D-07 MaxDP=3.35D-06 DE=-7.80D-10 OVMax= 4.74D-06
742
743 Cycle 10 Pass 1 IDiag 1:
744 E= -38.0785928597603 Delta-E= -0.000000000067 Rises=F Damp=F
745 DIIS: error= 1.35D-07 at cycle 4 NSaved= 4.
746 NSaved= 4 IEnMin= 4 EnMin= -38.0785928597603 IErMin= 4 ErrMin= 1.35D-07
747 ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.11D-13 BMatP= 6.76D-11
748 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
749 Coeff-Com: 0.216D-02-0.385D-01-0.948D-01 0.113D+01
750 Coeff: 0.216D-02-0.385D-01-0.948D-01 0.113D+01
751 Gap= 0.352 Goal= None Shift= 0.000
752 RMSDP=3.23D-08 MaxDP=5.88D-07 DE=-6.71D-11 OVMax= 7.47D-07
753
754 Cycle 11 Pass 1 IDiag 1:
755 E= -38.0785928597616 Delta-E= -0.000000000001 Rises=F Damp=F
756 DIIS: error= 2.61D-08 at cycle 5 NSaved= 5.
757 NSaved= 5 IEnMin= 5 EnMin= -38.0785928597616 IErMin= 5 ErrMin= 2.61D-08
758 ErrMax= 2.61D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.87D-14 BMatP= 6.11D-13
759 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
760 Coeff-Com: 0.119D-03-0.212D-03 0.612D-03-0.170D+00 0.117D+01
761 Coeff: 0.119D-03-0.212D-03 0.612D-03-0.170D+00 0.117D+01
762 Gap= 0.352 Goal= None Shift= 0.000
763 RMSDP=8.11D-09 MaxDP=1.30D-07 DE=-1.29D-12 OVMax= 1.68D-07
764
765 SCF Done: E(RwB97XD) = -38.0785928598 A.U. after 11 cycles
766 NFock= 11 Conv=0.81D-08 -V/T= 2.0041
767 KE= 3.792337455359D+01 PE=-9.137905498872D+01 EE= 1.263345387152D+01
768 Leave Link 502 at Mon Jul 8 13:02:27 2024, MaxMem= 536870912 cpu: 2.9 elap: 0.7
769 (Enter /opt/shared/g16/l701.exe)
770 ... and contract with generalized density number 0.
771 Compute integral first derivatives.
772 R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient.
773 4 Symmetry operations used in ECPInt.
774 ECPInt: NShTT= 153 NPrTT= 431 LenC2= 154 LenP2D= 425.
775 LDataN: DoStor=T MaxTD1= 7 Len= 274
776 Leave Link 701 at Mon Jul 8 13:02:27 2024, MaxMem= 536870912 cpu: 0.6 elap: 0.2
777 (Enter /opt/shared/g16/l702.exe)
778 L702 exits ... SP integral derivatives will be done elsewhere.
779 Leave Link 702 at Mon Jul 8 13:02:27 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.0
780 (Enter /opt/shared/g16/l703.exe)
781 Integral derivatives from FoFJK, PRISM(SPDF).
782 Compute integral first derivatives, UseDBF=F ICtDFT= 0.
783 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
784 FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F
785 IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1.
786 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
787 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
788 wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0
789 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
790 Petite list used in FoFCou.
791 Leave Link 703 at Mon Jul 8 13:02:28 2024, MaxMem= 536870912 cpu: 3.4 elap: 0.9
792 (Enter /opt/shared/g16/l716.exe)
793 Dipole = 3.84206690D-18-1.18470863D-17-5.77499218D-01
794 ***** Axes restored to original set *****
795 -------------------------------------------------------------------
796 Center Atomic Forces (Hartrees/Bohr)
797 Number Number X Y Z
798 -------------------------------------------------------------------
799 1 6 -0.009803305 -0.003794285 0.000000000
800 2 1 0.009803305 0.003794285 -0.000000000
801 -------------------------------------------------------------------
802 Cartesian Forces: Max 0.009803305 RMS 0.006069085
803 Leave Link 716 at Mon Jul 8 13:02:28 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.0
804 (Enter /opt/shared/g16/l103.exe)
805
806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
807 Berny optimization.
808 Using GEDIIS/GDIIS optimizer.
809 Red2BG is reusing G-inverse.
810 Internal Forces: Max 0.010511964 RMS 0.010511964
811 Search for a local minimum.
812 Step number 2 out of a maximum of 20
813 All quantities printed in internal units (Hartrees-Bohrs-Radians)
814 RMS Force = .10512D-01 SwitMx=.10000D-02 MixMth= 1
815 Mixed Optimization -- RFO/linear search
816 Update second derivatives using D2CorX and points 1 2
817 DE= -1.17D-02 DEPred=-9.92D-03 R= 1.18D+00
818 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01
819 Trust test= 1.18D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01
820 The second derivative matrix:
821 R1
822 R1 0.16427
823 ITU= 1 0
824 Use linear search instead of GDIIS.
825 Eigenvalues --- 0.16427
826 RFO step: Lambda= 0.00000000D+00 EMin= 1.64272508D-01
827 Quartic linear search produced a step of 0.13631.
828 Iteration 1 RMS(Cart)= 0.02891669 RMS(Int)= 0.00000000
829 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
830 ITry= 1 IFail=0 DXMaxC= 1.91D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
831 ClnCor: largest displacement from symmetrization is 2.60D-17 for atom 2.
832 Variable Old X -DE/DX Delta X Delta X Delta X New X
833 (Linear) (Quad) (Total)
834 R1 2.18688 -0.01051 -0.04089 -0.00000 -0.04089 2.14599
835 Item Value Threshold Converged?
836 Maximum Force 0.010512 0.000450 NO
837 RMS Force 0.010512 0.000300 NO
838 Maximum Displacement 0.019069 0.001800 NO
839 RMS Displacement 0.028917 0.001200 NO
840 Predicted change in Energy=-2.925196D-04
841 Lowest energy point so far. Saving SCF results.
842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
843
844 Leave Link 103 at Mon Jul 8 13:02:28 2024, MaxMem= 536870912 cpu: 0.0 elap: 0.0
845 (Enter /opt/shared/g16/l202.exe)
846 Input orientation:
847 ---------------------------------------------------------------------
848 Center Atomic Atomic Coordinates (Angstroms)
849 Number Number Type X Y Z
850 ---------------------------------------------------------------------
851 1 6 0 -4.491648 2.117149 0.000000
852 2 1 0 -5.550699 1.707252 -0.000000
853 ---------------------------------------------------------------------
854 Stoichiometry CH(1+)
855 Framework group C*V[C*(HC)]
856 Deg. of freedom 1
857 Full point group C*V NOp 4
858 RotChk: IX=0 Diff= 8.93D-16
859 Largest Abelian subgroup C2V NOp 4
860 Largest concise Abelian subgroup C1 NOp 1
861 Standard orientation:
862 ---------------------------------------------------------------------
863 Center Atomic Atomic Coordinates (Angstroms)
864 Number Number Type X Y Z
865 ---------------------------------------------------------------------
866 1 6 0 -0.000000 0.000000 0.162229
867 2 1 0 0.000000 -0.000000 -0.973377
868 ---------------------------------------------------------------------
869 Rotational constants (GHZ): 0.0000000 421.5021399 421.5021399
870 Leave Link 202 at Mon Jul 8 13:02:29 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.0
871 (Enter /opt/shared/g16/l301.exe)
872 Standard basis: def2TZVPP (5D, 7F)
873 Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
874 There are 25 symmetry adapted cartesian basis functions of A1 symmetry.
875 There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
876 There are 11 symmetry adapted cartesian basis functions of B1 symmetry.
877 There are 11 symmetry adapted cartesian basis functions of B2 symmetry.
878 There are 21 symmetry adapted basis functions of A1 symmetry.
879 There are 4 symmetry adapted basis functions of A2 symmetry.
880 There are 10 symmetry adapted basis functions of B1 symmetry.
881 There are 10 symmetry adapted basis functions of B2 symmetry.
882 45 basis functions, 68 primitive gaussians, 51 cartesian basis functions
883 3 alpha electrons 3 beta electrons
884 nuclear repulsion energy 2.7959186219 Hartrees.
885 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000
886 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
887 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121
888 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964
889 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000
890 NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
891 Integral buffers will be 131072 words long.
892 Raffenetti 2 integral format.
893 Two-electron integral symmetry is turned on.
894 R6Disp: Grimme-D2 Dispersion energy= -0.0000014197 Hartrees.
895 Nuclear repulsion after empirical dispersion term = 2.7959172022 Hartrees.
896 Leave Link 301 at Mon Jul 8 13:02:29 2024, MaxMem= 536870912 cpu: 0.2 elap: 0.1
897 (Enter /opt/shared/g16/l302.exe)
898 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
899 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
900 One-electron integrals computed using PRISM.
901 One-electron integral symmetry used in STVInt
902 4 Symmetry operations used in ECPInt.
903 ECPInt: NShTT= 153 NPrTT= 431 LenC2= 154 LenP2D= 425.
904 LDataN: DoStor=T MaxTD1= 6 Len= 172
905 NBasis= 45 RedAO= T EigKep= 1.33D-03 NBF= 21 4 10 10
906 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 21 4 10 10
907 Precomputing XC quadrature grid using
908 IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
909 Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
910 NSgBfM= 51 51 51 51 51 MxSgAt= 2 MxSgA2= 2.
911 Leave Link 302 at Mon Jul 8 13:02:29 2024, MaxMem= 536870912 cpu: 0.6 elap: 0.2
912 (Enter /opt/shared/g16/l303.exe)
913 DipDrv: MaxL=1.
914 Leave Link 303 at Mon Jul 8 13:02:29 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.1
915 (Enter /opt/shared/g16/l401.exe)
916 Initial guess from the checkpoint file: "wfn_etileno.chk"
917 B after Tr= -0.000000 0.000000 -0.000000
918 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
919 Guess basis will be translated and rotated to current coordinates.
920 JPrj=2 DoOrth=T DoCkMO=T.
921 Initial guess orbital symmetries:
922 Occupied (SG) (SG) (SG)
923 Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
924 (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
925 (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PHI) (PHI)
926 (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA)
927 (PI) (PI) (PI) (PI) (SG) (SG) (SG)
928 The electronic state of the initial guess is 1-SG.
929 Leave Link 401 at Mon Jul 8 13:02:29 2024, MaxMem= 536870912 cpu: 0.4 elap: 0.1
930 (Enter /opt/shared/g16/l502.exe)
931 Keep R1 ints in memory in symmetry-blocked form, NReq=4567428.
932 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
933 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
934 wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
935 NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
936 Petite list used in FoFCou.
937 Closed shell SCF:
938 Using DIIS extrapolation, IDIIS= 1040.
939 NGot= 536870912 LenX= 536719278 LenY= 536716236
940 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
941 Requested convergence on MAX density matrix=1.00D-06.
942 Requested convergence on energy=1.00D-06.
943 No special actions if energy rises.
944
945 Cycle 1 Pass 1 IDiag 1:
946 E= -38.0787299574279
947 DIIS: error= 1.79D-03 at cycle 1 NSaved= 1.
948 NSaved= 1 IEnMin= 1 EnMin= -38.0787299574279 IErMin= 1 ErrMin= 1.79D-03
949 ErrMax= 1.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-05 BMatP= 8.87D-05
950 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.79D-02
951 Coeff-Com: 0.100D+01
952 Coeff-En: 0.100D+01
953 Coeff: 0.100D+01
954 Gap= 0.354 Goal= None Shift= 0.000
955 GapD= 0.354 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
956 RMSDP=2.77D-04 MaxDP=5.29D-03 OVMax= 3.27D-03
957
958 Cycle 2 Pass 1 IDiag 1:
959 E= -38.0788031503033 Delta-E= -0.000073192875 Rises=F Damp=F
960 DIIS: error= 2.19D-04 at cycle 2 NSaved= 2.
961 NSaved= 2 IEnMin= 2 EnMin= -38.0788031503033 IErMin= 2 ErrMin= 2.19D-04
962 ErrMax= 2.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 8.87D-05
963 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.19D-03
964 Coeff-Com: -0.565D-01 0.106D+01
965 Coeff-En: 0.000D+00 0.100D+01
966 Coeff: -0.564D-01 0.106D+01
967 Gap= 0.353 Goal= None Shift= 0.000
968 RMSDP=5.44D-05 MaxDP=8.54D-04 DE=-7.32D-05 OVMax= 8.45D-04
969
970 Cycle 3 Pass 1 IDiag 1:
971 E= -38.0788050718346 Delta-E= -0.000001921531 Rises=F Damp=F
972 DIIS: error= 4.18D-05 at cycle 3 NSaved= 3.
973 NSaved= 3 IEnMin= 3 EnMin= -38.0788050718346 IErMin= 3 ErrMin= 4.18D-05
974 ErrMax= 4.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-08 BMatP= 1.07D-06
975 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
976 Coeff-Com: -0.781D-03-0.157D+00 0.116D+01
977 Coeff: -0.781D-03-0.157D+00 0.116D+01
978 Gap= 0.353 Goal= None Shift= 0.000
979 RMSDP=1.29D-05 MaxDP=2.21D-04 DE=-1.92D-06 OVMax= 2.55D-04
980
981 Cycle 4 Pass 1 IDiag 1:
982 E= -38.0788051861012 Delta-E= -0.000000114267 Rises=F Damp=F
983 DIIS: error= 7.99D-06 at cycle 4 NSaved= 4.
984 NSaved= 4 IEnMin= 4 EnMin= -38.0788051861012 IErMin= 4 ErrMin= 7.99D-06
985 ErrMax= 7.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 4.14D-08
986 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
987 Coeff-Com: 0.136D-02-0.433D-02-0.168D+00 0.117D+01
988 Coeff: 0.136D-02-0.433D-02-0.168D+00 0.117D+01
989 Gap= 0.353 Goal= None Shift= 0.000
990 RMSDP=2.54D-06 MaxDP=4.88D-05 DE=-1.14D-07 OVMax= 5.31D-05
991
992 Cycle 5 Pass 1 IDiag 1:
993 E= -38.0788051896595 Delta-E= -0.000000003558 Rises=F Damp=F
994 DIIS: error= 6.62D-07 at cycle 5 NSaved= 5.
995 NSaved= 5 IEnMin= 5 EnMin= -38.0788051896595 IErMin= 5 ErrMin= 6.62D-07
996 ErrMax= 6.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-11 BMatP= 1.12D-09
997 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
998 Coeff-Com: -0.111D-03 0.139D-02 0.242D-02-0.108D+00 0.110D+01
999 Coeff: -0.111D-03 0.139D-02 0.242D-02-0.108D+00 0.110D+01
1000 Gap= 0.353 Goal= None Shift= 0.000
1001 RMSDP=2.25D-07 MaxDP=3.38D-06 DE=-3.56D-09 OVMax= 4.04D-06
1002
1003 Cycle 6 Pass 1 IDiag 1:
1004 E= -38.0788051896850 Delta-E= -0.000000000026 Rises=F Damp=F
1005 DIIS: error= 9.40D-08 at cycle 6 NSaved= 6.
1006 NSaved= 6 IEnMin= 6 EnMin= -38.0788051896850 IErMin= 6 ErrMin= 9.40D-08
1007 ErrMax= 9.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-13 BMatP= 1.10D-11
1008 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
1009 Coeff-Com: -0.331D-04 0.471D-03 0.186D-02-0.295D-01 0.141D+00 0.886D+00
1010 Coeff: -0.331D-04 0.471D-03 0.186D-02-0.295D-01 0.141D+00 0.886D+00
1011 Gap= 0.353 Goal= None Shift= 0.000
1012 RMSDP=2.36D-08 MaxDP=2.91D-07 DE=-2.55D-11 OVMax= 3.43D-07
1013
1014 Cycle 7 Pass 1 IDiag 1:
1015 E= -38.0788051896854 Delta-E= -0.000000000000 Rises=F Damp=F
1016 DIIS: error= 1.78D-08 at cycle 7 NSaved= 7.
1017 NSaved= 7 IEnMin= 7 EnMin= -38.0788051896854 IErMin= 7 ErrMin= 1.78D-08
1018 ErrMax= 1.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-15 BMatP= 3.36D-13
1019 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
1020 Coeff-Com: 0.172D-05-0.434D-04-0.624D-04 0.334D-02-0.337D-01-0.651D-02
1021 Coeff-Com: 0.104D+01
1022 Coeff: 0.172D-05-0.434D-04-0.624D-04 0.334D-02-0.337D-01-0.651D-02
1023 Coeff: 0.104D+01
1024 Gap= 0.353 Goal= None Shift= 0.000
1025 RMSDP=5.01D-09 MaxDP=5.67D-08 DE=-3.69D-13 OVMax= 3.81D-08
1026
1027 SCF Done: E(RwB97XD) = -38.0788051897 A.U. after 7 cycles
1028 NFock= 7 Conv=0.50D-08 -V/T= 2.0035
1029 KE= 3.794678504253D+01 PE=-9.148903739530D+01 EE= 1.266752996090D+01
1030 Leave Link 502 at Mon Jul 8 13:02:30 2024, MaxMem= 536870912 cpu: 2.9 elap: 0.7
1031 (Enter /opt/shared/g16/l701.exe)
1032 ... and contract with generalized density number 0.
1033 Compute integral first derivatives.
1034 R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient.
1035 4 Symmetry operations used in ECPInt.
1036 ECPInt: NShTT= 153 NPrTT= 431 LenC2= 154 LenP2D= 425.
1037 LDataN: DoStor=T MaxTD1= 7 Len= 274
1038 Leave Link 701 at Mon Jul 8 13:02:30 2024, MaxMem= 536870912 cpu: 0.6 elap: 0.2
1039 (Enter /opt/shared/g16/l702.exe)
1040 L702 exits ... SP integral derivatives will be done elsewhere.
1041 Leave Link 702 at Mon Jul 8 13:02:30 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.0
1042 (Enter /opt/shared/g16/l703.exe)
1043 Integral derivatives from FoFJK, PRISM(SPDF).
1044 Compute integral first derivatives, UseDBF=F ICtDFT= 0.
1045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
1046 FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F
1047 IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1.
1048 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
1049 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
1050 wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0
1051 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
1052 Petite list used in FoFCou.
1053 Leave Link 703 at Mon Jul 8 13:02:31 2024, MaxMem= 536870912 cpu: 3.8 elap: 1.0
1054 (Enter /opt/shared/g16/l716.exe)
1055 Dipole =-9.35496831D-17 2.03718158D-16-5.78604790D-01
1056 ***** Axes restored to original set *****
1057 -------------------------------------------------------------------
1058 Center Atomic Forces (Hartrees/Bohr)
1059 Number Number X Y Z
1060 -------------------------------------------------------------------
1061 1 6 0.000323939 0.000125378 0.000000000
1062 2 1 -0.000323939 -0.000125378 -0.000000000
1063 -------------------------------------------------------------------
1064 Cartesian Forces: Max 0.000323939 RMS 0.000200546
1065 Leave Link 716 at Mon Jul 8 13:02:31 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.1
1066 (Enter /opt/shared/g16/l103.exe)
1067
1068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1069 Berny optimization.
1070 Using GEDIIS/GDIIS optimizer.
1071 Red2BG is reusing G-inverse.
1072 Internal Forces: Max 0.000347356 RMS 0.000347356
1073 Search for a local minimum.
1074 Step number 3 out of a maximum of 20
1075 All quantities printed in internal units (Hartrees-Bohrs-Radians)
1076 RMS Force = .34736D-03 SwitMx=.10000D-02 MixMth= 2
1077 Mixed Optimization -- En-DIIS/RFO-DIIS
1078 Update second derivatives using D2CorX and points 2 3
1079 DE= -2.12D-04 DEPred=-2.93D-04 R= 7.26D-01
1080 TightC=F SS= 1.41D+00 RLast= 4.09D-02 DXNew= 8.4853D-01 1.2268D-01
1081 Trust test= 7.26D-01 RLast= 4.09D-02 DXMaxT set to 5.05D-01
1082 The second derivative matrix:
1083 R1
1084 R1 0.26555
1085 ITU= 1 1
1086 Use linear search instead of GDIIS.
1087 Eigenvalues --- 0.26555
1088 RFO step: Lambda= 0.00000000D+00 EMin= 2.65545561D-01
1089 Quartic linear search produced a step of -0.03019.
1090 Iteration 1 RMS(Cart)= 0.00087307 RMS(Int)= 0.00000000
1091 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
1092 ITry= 1 IFail=0 DXMaxC= 5.76D-04 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
1093 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 1.
1094 Variable Old X -DE/DX Delta X Delta X Delta X New X
1095 (Linear) (Quad) (Total)
1096 R1 2.14599 0.00035 0.00123 0.00000 0.00123 2.14722
1097 Item Value Threshold Converged?
1098 Maximum Force 0.000347 0.000450 YES
1099 RMS Force 0.000347 0.000300 NO
1100 Maximum Displacement 0.000576 0.001800 YES
1101 RMS Displacement 0.000873 0.001200 YES
1102 Predicted change in Energy=-2.264704D-07
1103 Lowest energy point so far. Saving SCF results.
1104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1105
1106 Leave Link 103 at Mon Jul 8 13:02:31 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.0
1107 (Enter /opt/shared/g16/l202.exe)
1108 Input orientation:
1109 ---------------------------------------------------------------------
1110 Center Atomic Atomic Coordinates (Angstroms)
1111 Number Number Type X Y Z
1112 ---------------------------------------------------------------------
1113 1 6 0 -4.491344 2.117267 0.000000
1114 2 1 0 -5.551003 1.707134 -0.000000
1115 ---------------------------------------------------------------------
1116 Stoichiometry CH(1+)
1117 Framework group C*V[C*(HC)]
1118 Deg. of freedom 1
1119 Full point group C*V NOp 4
1120 RotChk: IX=0 Diff= 4.07D-16
1121 Largest Abelian subgroup C2V NOp 4
1122 Largest concise Abelian subgroup C1 NOp 1
1123 Standard orientation:
1124 ---------------------------------------------------------------------
1125 Center Atomic Atomic Coordinates (Angstroms)
1126 Number Number Type X Y Z
1127 ---------------------------------------------------------------------
1128 1 6 0 0.000000 -0.000000 0.162323
1129 2 1 0 -0.000000 0.000000 -0.973937
1130 ---------------------------------------------------------------------
1131 Rotational constants (GHZ): 0.0000000 421.0175272 421.0175272
1132 Leave Link 202 at Mon Jul 8 13:02:31 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.0
1133 (Enter /opt/shared/g16/l301.exe)
1134 Standard basis: def2TZVPP (5D, 7F)
1135 Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
1136 There are 25 symmetry adapted cartesian basis functions of A1 symmetry.
1137 There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
1138 There are 11 symmetry adapted cartesian basis functions of B1 symmetry.
1139 There are 11 symmetry adapted cartesian basis functions of B2 symmetry.
1140 There are 21 symmetry adapted basis functions of A1 symmetry.
1141 There are 4 symmetry adapted basis functions of A2 symmetry.
1142 There are 10 symmetry adapted basis functions of B1 symmetry.
1143 There are 10 symmetry adapted basis functions of B2 symmetry.
1144 45 basis functions, 68 primitive gaussians, 51 cartesian basis functions
1145 3 alpha electrons 3 beta electrons
1146 nuclear repulsion energy 2.7943108870 Hartrees.
1147 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000
1148 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
1149 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121
1150 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964
1151 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000
1152 NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
1153 Integral buffers will be 131072 words long.
1154 Raffenetti 2 integral format.
1155 Two-electron integral symmetry is turned on.
1156 R6Disp: Grimme-D2 Dispersion energy= -0.0000014246 Hartrees.
1157 Nuclear repulsion after empirical dispersion term = 2.7943094624 Hartrees.
1158 Leave Link 301 at Mon Jul 8 13:02:31 2024, MaxMem= 536870912 cpu: 0.2 elap: 0.1
1159 (Enter /opt/shared/g16/l302.exe)
1160 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
1161 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
1162 One-electron integrals computed using PRISM.
1163 One-electron integral symmetry used in STVInt
1164 4 Symmetry operations used in ECPInt.
1165 ECPInt: NShTT= 153 NPrTT= 431 LenC2= 154 LenP2D= 425.
1166 LDataN: DoStor=T MaxTD1= 6 Len= 172
1167 NBasis= 45 RedAO= T EigKep= 1.33D-03 NBF= 21 4 10 10
1168 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 21 4 10 10
1169 Precomputing XC quadrature grid using
1170 IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
1171 Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
1172 NSgBfM= 51 51 51 51 51 MxSgAt= 2 MxSgA2= 2.
1173 Leave Link 302 at Mon Jul 8 13:02:32 2024, MaxMem= 536870912 cpu: 0.6 elap: 0.2
1174 (Enter /opt/shared/g16/l303.exe)
1175 DipDrv: MaxL=1.
1176 Leave Link 303 at Mon Jul 8 13:02:32 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.1
1177 (Enter /opt/shared/g16/l401.exe)
1178 Initial guess from the checkpoint file: "wfn_etileno.chk"
1179 B after Tr= 0.000000 -0.000000 0.000000
1180 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg.
1181 Guess basis will be translated and rotated to current coordinates.
1182 JPrj=2 DoOrth=T DoCkMO=T.
1183 Initial guess orbital symmetries:
1184 Occupied (SG) (SG) (SG)
1185 Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
1186 (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
1187 (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PHI) (PHI)
1188 (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA)
1189 (PI) (PI) (PI) (PI) (SG) (SG) (SG)
1190 The electronic state of the initial guess is 1-SG.
1191 Leave Link 401 at Mon Jul 8 13:02:32 2024, MaxMem= 536870912 cpu: 0.4 elap: 0.1
1192 (Enter /opt/shared/g16/l502.exe)
1193 Keep R1 ints in memory in symmetry-blocked form, NReq=4567428.
1194 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
1195 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
1196 wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
1197 NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
1198 Petite list used in FoFCou.
1199 Closed shell SCF:
1200 Using DIIS extrapolation, IDIIS= 1040.
1201 NGot= 536870912 LenX= 536719278 LenY= 536716236
1202 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
1203 Requested convergence on MAX density matrix=1.00D-06.
1204 Requested convergence on energy=1.00D-06.
1205 No special actions if energy rises.
1206
1207 Cycle 1 Pass 1 IDiag 1:
1208 E= -38.0788053326449
1209 DIIS: error= 5.52D-05 at cycle 1 NSaved= 1.
1210 NSaved= 1 IEnMin= 1 EnMin= -38.0788053326449 IErMin= 1 ErrMin= 5.52D-05
1211 ErrMax= 5.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-08 BMatP= 8.58D-08
1212 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
1213 Coeff-Com: 0.100D+01
1214 Coeff: 0.100D+01
1215 Gap= 0.353 Goal= None Shift= 0.000
1216 RMSDP=8.94D-06 MaxDP=1.72D-04 OVMax= 1.00D-04
1217
1218 Cycle 2 Pass 1 IDiag 1:
1219 E= -38.0788054020263 Delta-E= -0.000000069381 Rises=F Damp=F
1220 DIIS: error= 6.69D-06 at cycle 2 NSaved= 2.
1221 NSaved= 2 IEnMin= 2 EnMin= -38.0788054020263 IErMin= 2 ErrMin= 6.69D-06
1222 ErrMax= 6.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 8.58D-08
1223 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
1224 Coeff-Com: -0.581D-01 0.106D+01
1225 Coeff: -0.581D-01 0.106D+01
1226 Gap= 0.353 Goal= None Shift= 0.000
1227 RMSDP=1.73D-06 MaxDP=2.79D-05 DE=-6.94D-08 OVMax= 2.63D-05
1228
1229 Cycle 3 Pass 1 IDiag 1:
1230 E= -38.0788054038732 Delta-E= -0.000000001847 Rises=F Damp=F
1231 DIIS: error= 1.28D-06 at cycle 3 NSaved= 3.
1232 NSaved= 3 IEnMin= 3 EnMin= -38.0788054038732 IErMin= 3 ErrMin= 1.28D-06
1233 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-11 BMatP= 1.01D-09
1234 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
1235 Coeff-Com: -0.372D-04-0.165D+00 0.116D+01
1236 Coeff: -0.372D-04-0.165D+00 0.116D+01
1237 Gap= 0.353 Goal= None Shift= 0.000
1238 RMSDP=4.01D-07 MaxDP=6.81D-06 DE=-1.85D-09 OVMax= 7.85D-06
1239
1240 Cycle 4 Pass 1 IDiag 1:
1241 E= -38.0788054039819 Delta-E= -0.000000000109 Rises=F Damp=F
1242 DIIS: error= 2.52D-07 at cycle 4 NSaved= 4.
1243 NSaved= 4 IEnMin= 4 EnMin= -38.0788054039819 IErMin= 4 ErrMin= 2.52D-07
1244 ErrMax= 2.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 3.94D-11
1245 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
1246 Coeff-Com: 0.137D-02-0.392D-02-0.160D+00 0.116D+01
1247 Coeff: 0.137D-02-0.392D-02-0.160D+00 0.116D+01
1248 Gap= 0.353 Goal= None Shift= 0.000
1249 RMSDP=7.59D-08 MaxDP=1.48D-06 DE=-1.09D-10 OVMax= 1.60D-06
1250
1251 Cycle 5 Pass 1 IDiag 1:
1252 E= -38.0788054039851 Delta-E= -0.000000000003 Rises=F Damp=F
1253 DIIS: error= 2.50D-08 at cycle 5 NSaved= 5.
1254 NSaved= 5 IEnMin= 5 EnMin= -38.0788054039851 IErMin= 5 ErrMin= 2.50D-08
1255 ErrMax= 2.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-14 BMatP= 1.02D-12
1256 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
1257 Coeff-Com: -0.300D-04 0.115D-02-0.115D-01-0.200D-01 0.103D+01
1258 Coeff: -0.300D-04 0.115D-02-0.115D-01-0.200D-01 0.103D+01
1259 Gap= 0.353 Goal= None Shift= 0.000
1260 RMSDP=6.73D-09 MaxDP=8.89D-08 DE=-3.20D-12 OVMax= 1.26D-07
1261
1262 SCF Done: E(RwB97XD) = -38.0788054040 A.U. after 5 cycles
1263 NFock= 5 Conv=0.67D-08 -V/T= 2.0035
1264 KE= 3.794605647571D+01 PE=-9.148565549119D+01 EE= 1.266648414912D+01
1265 Leave Link 502 at Mon Jul 8 13:02:33 2024, MaxMem= 536870912 cpu: 2.7 elap: 0.7
1266 (Enter /opt/shared/g16/l701.exe)
1267 ... and contract with generalized density number 0.
1268 Compute integral first derivatives.
1269 R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient.
1270 4 Symmetry operations used in ECPInt.
1271 ECPInt: NShTT= 153 NPrTT= 431 LenC2= 154 LenP2D= 425.
1272 LDataN: DoStor=T MaxTD1= 7 Len= 274
1273 Leave Link 701 at Mon Jul 8 13:02:33 2024, MaxMem= 536870912 cpu: 0.6 elap: 0.2
1274 (Enter /opt/shared/g16/l702.exe)
1275 L702 exits ... SP integral derivatives will be done elsewhere.
1276 Leave Link 702 at Mon Jul 8 13:02:33 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.0
1277 (Enter /opt/shared/g16/l703.exe)
1278 Integral derivatives from FoFJK, PRISM(SPDF).
1279 Compute integral first derivatives, UseDBF=F ICtDFT= 0.
1280 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
1281 FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F
1282 IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1.
1283 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
1284 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
1285 wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0
1286 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
1287 Petite list used in FoFCou.
1288 Leave Link 703 at Mon Jul 8 13:02:34 2024, MaxMem= 536870912 cpu: 3.8 elap: 1.0
1289 (Enter /opt/shared/g16/l716.exe)
1290 Dipole = 2.18507129D-17-1.30672981D-16-5.78568784D-01
1291 ***** Axes restored to original set *****
1292 -------------------------------------------------------------------
1293 Center Atomic Forces (Hartrees/Bohr)
1294 Number Number X Y Z
1295 -------------------------------------------------------------------
1296 1 6 -0.000000021 -0.000000008 0.000000000
1297 2 1 0.000000021 0.000000008 -0.000000000
1298 -------------------------------------------------------------------
1299 Cartesian Forces: Max 0.000000021 RMS 0.000000013
1300 Leave Link 716 at Mon Jul 8 13:02:34 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.1
1301 (Enter /opt/shared/g16/l103.exe)
1302
1303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1304 Berny optimization.
1305 Using GEDIIS/GDIIS optimizer.
1306 Red2BG is reusing G-inverse.
1307 Internal Forces: Max 0.000000023 RMS 0.000000023
1308 Search for a local minimum.
1309 Step number 4 out of a maximum of 20
1310 All quantities printed in internal units (Hartrees-Bohrs-Radians)
1311 RMS Force = .22522D-07 SwitMx=.10000D-02 MixMth= 2
1312 Mixed Optimization -- En-DIIS/RFO-DIIS
1313 Swapping is turned off.
1314 Update second derivatives using D2CorX and points 3 4
1315 DE= -2.14D-07 DEPred=-2.26D-07 R= 9.46D-01
1316 Trust test= 9.46D-01 RLast= 1.23D-03 DXMaxT set to 5.05D-01
1317 The second derivative matrix:
1318 R1
1319 R1 0.28134
1320 ITU= 0 1
1321 Eigenvalues --- 0.28134
1322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3
1323 RFO step: Lambda=-1.80411242D-15.
1324 NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -2.14D-07 SmlDif= 1.00D-05
1325 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0
1326 RMS Error= 0.8005286523D-07 NUsed= 2 OKEnD=F EnDIS=F
1327 InvSVX: RCond= 1.72D-06 Info= 0 Equed=N FErr= 8.88D-16 BErr= 0.00D+00
1328 DidBck=F Rises=F RFO-DIIS coefs: 0.99994 0.00006
1329 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000
1330 ITry= 1 IFail=0 DXMaxC= 3.73D-08 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
1331 ClnCor: largest displacement from symmetrization is 4.45D-16 for atom 2.
1332 Variable Old X -DE/DX Delta X Delta X Delta X New X
1333 (Linear) (Quad) (Total)
1334 R1 2.14722 -0.00000 -0.00000 0.00000 -0.00000 2.14722
1335 Item Value Threshold Converged?
1336 Maximum Force 0.000000 0.000450 YES
1337 RMS Force 0.000000 0.000300 YES
1338 Maximum Displacement 0.000000 0.001800 YES
1339 RMS Displacement 0.000000 0.001200 YES
1340 Predicted change in Energy=-9.014880D-16
1341 Optimization completed.
1342 -- Stationary point found.
1343 ----------------------------
1344 ! Optimized Parameters !
1345 ! (Angstroms and Degrees) !
1346 -------------------------- --------------------------
1347 ! Name Definition Value Derivative Info. !
1348 --------------------------------------------------------------------------------
1349 ! R1 R(1,2) 1.1363 -DE/DX = 0.0 !
1350 --------------------------------------------------------------------------------
1351 Lowest energy point so far. Saving SCF results.
1352 Largest change from initial coordinates is atom 2 0.154 Angstoms.
1353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1354
1355 Leave Link 103 at Mon Jul 8 13:02:34 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.0
1356 (Enter /opt/shared/g16/l202.exe)
1357 Input orientation:
1358 ---------------------------------------------------------------------
1359 Center Atomic Atomic Coordinates (Angstroms)
1360 Number Number Type X Y Z
1361 ---------------------------------------------------------------------
1362 1 6 0 -4.491344 2.117267 -0.000000
1363 2 1 0 -5.551003 1.707134 0.000000
1364 ---------------------------------------------------------------------
1365 Stoichiometry CH(1+)
1366 Framework group C*V[C*(HC)]
1367 Deg. of freedom 1
1368 Full point group C*V NOp 4
1369 RotChk: IX=0 Diff= 1.91D-16
1370 Largest Abelian subgroup C2V NOp 4
1371 Largest concise Abelian subgroup C1 NOp 1
1372 Standard orientation:
1373 ---------------------------------------------------------------------
1374 Center Atomic Atomic Coordinates (Angstroms)
1375 Number Number Type X Y Z
1376 ---------------------------------------------------------------------
1377 1 6 0 -0.000000 -0.000000 0.162323
1378 2 1 0 0.000000 0.000000 -0.973937
1379 ---------------------------------------------------------------------
1380 Rotational constants (GHZ): 0.0000000 421.0175272 421.0175272
1381 Leave Link 202 at Mon Jul 8 13:02:34 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.0
1382 (Enter /opt/shared/g16/l601.exe)
1383 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
1384
1385 **********************************************************************
1386
1387 Population analysis using the SCF Density.
1388
1389 **********************************************************************
1390
1391 Orbital symmetries:
1392 Occupied (SG) (SG) (SG)
1393 Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
1394 (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
1395 (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PHI) (PHI)
1396 (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA)
1397 (PI) (PI) (PI) (PI) (SG) (SG) (SG)
1398 The electronic state is 1-SG.
1399 Alpha occ. eigenvalues -- -10.90954 -1.13858 -0.80304
1400 Alpha virt. eigenvalues -- -0.45011 -0.45011 -0.13292 0.00696 0.04469
1401 Alpha virt. eigenvalues -- 0.04469 0.06013 0.20133 0.31235 0.31235
1402 Alpha virt. eigenvalues -- 0.41216 0.41216 0.68297 0.79355 0.79355
1403 Alpha virt. eigenvalues -- 0.97783 1.11448 1.11448 1.13926 1.21052
1404 Alpha virt. eigenvalues -- 2.18511 2.21340 2.21340 2.29336 2.29336
1405 Alpha virt. eigenvalues -- 2.33104 2.33104 2.58283 2.59391 2.59391
1406 Alpha virt. eigenvalues -- 2.74543 2.74543 3.21743 3.25509 3.25509
1407 Alpha virt. eigenvalues -- 3.52396 3.52396 4.30092 4.30092 4.39497
1408 Alpha virt. eigenvalues -- 4.76530 21.24500
1409 Condensed to atoms (all electrons):
1410 1 2
1411 1 C 4.908721 0.312939
1412 2 H 0.312939 0.465401
1413 Mulliken charges:
1414 1
1415 1 C 0.778340
1416 2 H 0.221660
1417 Sum of Mulliken charges = 1.00000
1418 Mulliken charges with hydrogens summed into heavy atoms:
1419 1
1420 1 C 1.000000
1421 Electronic spatial extent (au): <R**2>= 12.9480
1422 Charge= 1.0000 electrons
1423 Dipole moment (field-independent basis, Debye):
1424 X= -0.0000 Y= 0.0000 Z= -1.4706 Tot= 1.4706
1425 Quadrupole moment (field-independent basis, Debye-Ang):
1426 XX= -3.8681 YY= -3.8681 ZZ= -4.3638
1427 XY= -0.0000 XZ= -0.0000 YZ= -0.0000
1428 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
1429 XX= 0.1652 YY= 0.1652 ZZ= -0.3305
1430 XY= -0.0000 XZ= -0.0000 YZ= -0.0000
1431 Octapole moment (field-independent basis, Debye-Ang**2):
1432 XXX= -0.0000 YYY= 0.0000 ZZZ= -3.4217 XYY= -0.0000
1433 XXY= 0.0000 XXZ= -0.3342 XZZ= -0.0000 YZZ= 0.0000
1434 YYZ= -0.3342 XYZ= -0.0000
1435 Hexadecapole moment (field-independent basis, Debye-Ang**3):
1436 XXXX= -2.8588 YYYY= -2.8588 ZZZZ= -7.4483 XXXY= -0.0000
1437 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000
1438 ZZZY= -0.0000 XXYY= -0.9529 XXZZ= -2.0719 YYZZ= -2.0719
1439 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000
1440 N-N= 2.794309462383D+00 E-N=-9.148565578537D+01 KE= 3.794605647571D+01
1441 Symmetry A1 KE= 3.794605647571D+01
1442 Symmetry A2 KE= 1.209583075761D-31
1443 Symmetry B1 KE= 4.461930195349D-31
1444 Symmetry B2 KE= 2.160649071526D-31
1445 No NMR shielding tensors so no spin-rotation constants.
1446 Leave Link 601 at Mon Jul 8 13:02:34 2024, MaxMem= 536870912 cpu: 0.5 elap: 0.2
1447 (Enter /opt/shared/g16/l9999.exe)
1448 1\1\GINC-IQ01\FOpt\RwB97XD\def2TZVPP\C1H1(1+)\NVILLEGAS\08-Jul-2024\0\
1449 \#p wb97xd/def2tzvpp opt freq int=ultrafine\\opt O2 in gas phase\\1,1\
1450 C,-4.4913437917,2.1172665757,0.\H,-5.5510032037,1.7071344336,0.\\Versi
1451 on=ES64L-G16RevB.01\State=1-SG\HF=-38.0788054\RMSD=6.732e-09\RMSF=1.30
1452 0e-08\Dipole=-0.5395648,-0.208834,0.\Quadrupole=-0.1976927,0.0748371,0
1453 .1228556,-0.1240655,0.,0.\PG=C*V [C*(H1C1)]\\@
1454
1455
1456 I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE.
1457
1458 -- GOETHE
1459 Leave Link 9999 at Mon Jul 8 13:02:37 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.1
1460 Job cpu time: 0 days 0 hours 0 minutes 39.9 seconds.
1461 Elapsed time: 0 days 0 hours 0 minutes 11.6 seconds.
1462 File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1
1463 Normal termination of Gaussian 16 at Mon Jul 8 13:02:37 2024.
1464 (Enter /opt/shared/g16/l1.exe)
1465 Link1: Proceeding to internal job step number 2.
1466 ----------------------------------------------------------------------
1467 #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2TZVPP Freq
1468 ----------------------------------------------------------------------
1469 1/10=4,29=7,30=1,38=1,40=1/1,3;
1470 2/12=2,40=1/2;
1471 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=2,71=2,74=-58,75=-5,116=1,140=1/1,2,3;
1472 4/5=101/1;
1473 5/5=2,38=6,98=1/2;
1474 8/6=4,10=90,11=11/1;
1475 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
1476 10/6=1/2;
1477 6/7=2,8=2,9=2,10=2,28=1/1;
1478 7/8=1,10=1,25=1/1,2,3,16;
1479 1/10=4,30=1/3;
1480 99//99;
1481 Leave Link 1 at Mon Jul 8 13:02:37 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.0
1482 (Enter /opt/shared/g16/l101.exe)
1483 Structure from the checkpoint file: "wfn_etileno.chk"
1484 -------------------
1485 opt O2 in gas phase
1486 -------------------
1487 Charge = 1 Multiplicity = 1
1488 Redundant internal coordinates found in file. (old form).
1489 C,0,-4.4913437917,2.1172665757,0.
1490 H,0,-5.5510032037,1.7071344336,0.
1491 Recover connectivity data from disk.
1492 ITRead= 0 0
1493 MicOpt= -1 -1
1494 NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
1495 NMic= 0 NMicF= 0.
1496 Isotopes and Nuclear Properties:
1497 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
1498 in nuclear magnetons)
1499
1500 Atom 1 2
1501 IAtWgt= 12 1
1502 AtmWgt= 12.0000000 1.0078250
1503 NucSpn= 0 1
1504 AtZEff= 3.6000000 1.0000000
1505 NQMom= 0.0000000 0.0000000
1506 NMagM= 0.0000000 2.7928460
1507 AtZNuc= 6.0000000 1.0000000
1508 Leave Link 101 at Mon Jul 8 13:02:37 2024, MaxMem= 536870912 cpu: 0.8 elap: 0.2
1509 (Enter /opt/shared/g16/l103.exe)
1510
1511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1512 Berny optimization.
1513 Initialization pass.
1514 ----------------------------
1515 ! Initial Parameters !
1516 ! (Angstroms and Degrees) !
1517 -------------------------- --------------------------
1518 ! Name Definition Value Derivative Info. !
1519 --------------------------------------------------------------------------------
1520 ! R1 R(1,2) 1.1363 calculate D2E/DX2 analytically !
1521 --------------------------------------------------------------------------------
1522 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04
1523 Number of steps in this run= 2 maximum allowed number of steps= 2.
1524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1525
1526 Leave Link 103 at Mon Jul 8 13:02:37 2024, MaxMem= 536870912 cpu: 0.0 elap: 0.0
1527 (Enter /opt/shared/g16/l202.exe)
1528 Input orientation:
1529 ---------------------------------------------------------------------
1530 Center Atomic Atomic Coordinates (Angstroms)
1531 Number Number Type X Y Z
1532 ---------------------------------------------------------------------
1533 1 6 0 -4.491344 2.117267 0.000000
1534 2 1 0 -5.551003 1.707134 0.000000
1535 ---------------------------------------------------------------------
1536 Stoichiometry CH(1+)
1537 Framework group C*V[C*(HC)]
1538 Deg. of freedom 1
1539 Full point group C*V NOp 4
1540 RotChk: IX=0 Diff= 5.10D-16
1541 Largest Abelian subgroup C2V NOp 4
1542 Largest concise Abelian subgroup C1 NOp 1
1543 Standard orientation:
1544 ---------------------------------------------------------------------
1545 Center Atomic Atomic Coordinates (Angstroms)
1546 Number Number Type X Y Z
1547 ---------------------------------------------------------------------
1548 1 6 0 0.000000 0.000000 0.162323
1549 2 1 0 -0.000000 -0.000000 -0.973937
1550 ---------------------------------------------------------------------
1551 Rotational constants (GHZ): 0.0000000 421.0175272 421.0175272
1552 Leave Link 202 at Mon Jul 8 13:02:37 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.0
1553 (Enter /opt/shared/g16/l301.exe)
1554 Standard basis: def2TZVPP (5D, 7F)
1555 Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
1556 There are 25 symmetry adapted cartesian basis functions of A1 symmetry.
1557 There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
1558 There are 11 symmetry adapted cartesian basis functions of B1 symmetry.
1559 There are 11 symmetry adapted cartesian basis functions of B2 symmetry.
1560 There are 21 symmetry adapted basis functions of A1 symmetry.
1561 There are 4 symmetry adapted basis functions of A2 symmetry.
1562 There are 10 symmetry adapted basis functions of B1 symmetry.
1563 There are 10 symmetry adapted basis functions of B2 symmetry.
1564 45 basis functions, 68 primitive gaussians, 51 cartesian basis functions
1565 3 alpha electrons 3 beta electrons
1566 nuclear repulsion energy 2.7943108870 Hartrees.
1567 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000
1568 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
1569 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121
1570 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964
1571 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000
1572 NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
1573 Integral buffers will be 131072 words long.
1574 Raffenetti 2 integral format.
1575 Two-electron integral symmetry is turned on.
1576 R6Disp: Grimme-D2 Dispersion energy= -0.0000014246 Hartrees.
1577 Nuclear repulsion after empirical dispersion term = 2.7943094624 Hartrees.
1578 Leave Link 301 at Mon Jul 8 13:02:38 2024, MaxMem= 536870912 cpu: 0.3 elap: 0.1
1579 (Enter /opt/shared/g16/l302.exe)
1580 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
1581 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
1582 One-electron integrals computed using PRISM.
1583 One-electron integral symmetry used in STVInt
1584 4 Symmetry operations used in ECPInt.
1585 ECPInt: NShTT= 153 NPrTT= 431 LenC2= 154 LenP2D= 425.
1586 LDataN: DoStor=T MaxTD1= 6 Len= 172
1587 NBasis= 45 RedAO= T EigKep= 1.33D-03 NBF= 21 4 10 10
1588 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 21 4 10 10
1589 Precomputing XC quadrature grid using
1590 IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
1591 Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
1592 NSgBfM= 51 51 51 51 51 MxSgAt= 2 MxSgA2= 2.
1593 Leave Link 302 at Mon Jul 8 13:02:38 2024, MaxMem= 536870912 cpu: 0.6 elap: 0.2
1594 (Enter /opt/shared/g16/l303.exe)
1595 DipDrv: MaxL=1.
1596 Leave Link 303 at Mon Jul 8 13:02:38 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.1
1597 (Enter /opt/shared/g16/l401.exe)
1598 Initial guess from the checkpoint file: "wfn_etileno.chk"
1599 B after Tr= -0.000000 0.000000 -0.000000
1600 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg.
1601 Guess basis will be translated and rotated to current coordinates.
1602 JPrj=2 DoOrth=T DoCkMO=T.
1603 Initial guess orbital symmetries:
1604 Occupied (SG) (SG) (SG)
1605 Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
1606 (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
1607 (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PHI) (PHI)
1608 (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA)
1609 (PI) (PI) (PI) (PI) (SG) (SG) (SG)
1610 The electronic state of the initial guess is 1-SG.
1611 Leave Link 401 at Mon Jul 8 13:02:38 2024, MaxMem= 536870912 cpu: 0.4 elap: 0.1
1612 (Enter /opt/shared/g16/l502.exe)
1613 Keep R1 ints in memory in symmetry-blocked form, NReq=4567428.
1614 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
1615 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
1616 wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
1617 NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
1618 Petite list used in FoFCou.
1619 Closed shell SCF:
1620 Using DIIS extrapolation, IDIIS= 1040.
1621 NGot= 536870912 LenX= 536719278 LenY= 536716236
1622 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
1623 Requested convergence on MAX density matrix=1.00D-06.
1624 Requested convergence on energy=1.00D-06.
1625 No special actions if energy rises.
1626
1627 Cycle 1 Pass 1 IDiag 1:
1628 E= -38.0788054039851
1629 DIIS: error= 3.83D-09 at cycle 1 NSaved= 1.
1630 NSaved= 1 IEnMin= 1 EnMin= -38.0788054039851 IErMin= 1 ErrMin= 3.83D-09
1631 ErrMax= 3.83D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-16 BMatP= 6.12D-16
1632 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
1633 Coeff-Com: 0.100D+01
1634 Coeff: 0.100D+01
1635 Gap= 0.353 Goal= None Shift= 0.000
1636 RMSDP=1.07D-09 MaxDP=1.44D-08 OVMax= 1.64D-08
1637
1638 SCF Done: E(RwB97XD) = -38.0788054040 A.U. after 1 cycles
1639 NFock= 1 Conv=0.11D-08 -V/T= 2.0035
1640 KE= 3.794605634882D+01 PE=-9.148565565849D+01 EE= 1.266648444330D+01
1641 Leave Link 502 at Mon Jul 8 13:02:38 2024, MaxMem= 536870912 cpu: 2.2 elap: 0.6
1642 (Enter /opt/shared/g16/l801.exe)
1643 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
1644 Range of M.O.s used for correlation: 1 45
1645 NBasis= 45 NAE= 3 NBE= 3 NFC= 0 NFV= 0
1646 NROrb= 45 NOA= 3 NOB= 3 NVA= 42 NVB= 42
1647 Leave Link 801 at Mon Jul 8 13:02:39 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.1
1648 (Enter /opt/shared/g16/l1101.exe)
1649 Using compressed storage, NAtomX= 2.
1650 Will process 3 centers per pass.
1651 4 Symmetry operations used in ECPInt.
1652 ECPInt: NShTT= 153 NPrTT= 431 LenC2= 154 LenP2D= 425.
1653 LDataN: DoStor=T MaxTD1= 7 Len= 274
1654 R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient.
1655 Leave Link 1101 at Mon Jul 8 13:02:40 2024, MaxMem= 536870912 cpu: 0.6 elap: 0.2
1656 (Enter /opt/shared/g16/l1102.exe)
1657 Symmetrizing basis deriv contribution to polar:
1658 IMax=3 JMax=2 DiffMx= 0.00D+00
1659 Leave Link 1102 at Mon Jul 8 13:02:41 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.1
1660 (Enter /opt/shared/g16/l1110.exe)
1661 Forming Gx(P) for the SCF density, NAtomX= 2.
1662 Integral derivatives from FoFJK, PRISM(SPDF).
1663 Do as many integral derivatives as possible in FoFJK.
1664 G2DrvN: MDV= 536870628.
1665 G2DrvN: will do 3 centers at a time, making 1 passes.
1666 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
1667 FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F
1668 IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1.
1669 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
1670 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
1671 wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0
1672 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
1673 Petite list used in FoFCou.
1674 End of G2Drv F.D. properties file 721 does not exist.
1675 End of G2Drv F.D. properties file 722 does not exist.
1676 End of G2Drv F.D. properties file 788 does not exist.
1677 Leave Link 1110 at Mon Jul 8 13:02:43 2024, MaxMem= 536870912 cpu: 4.1 elap: 1.1
1678 (Enter /opt/shared/g16/l1002.exe)
1679 Minotr: Closed shell wavefunction.
1680 IDoAtm=11
1681 Direct CPHF calculation.
1682 Differentiating once with respect to electric field.
1683 with respect to dipole field.
1684 Differentiating once with respect to nuclear coordinates.
1685 Using symmetry in CPHF.
1686 Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
1687 Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
1688 NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
1689 590 words used for storage of precomputed grid.
1690 Keep R1 ints in memory in symmetry-blocked form, NReq=4555545.
1691 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
1692 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
1693 wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
1694 NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
1695 Petite list used in FoFCou.
1696 MDV= 536870912 using IRadAn= 1.
1697 Solving linear equations simultaneously, MaxMat= 0.
1698 There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
1699 6 vectors produced by pass 0 Test12= 1.40D-15 1.11D-08 XBig12= 2.87D+00 1.34D+00.
1700 AX will form 6 AO Fock derivatives at one time.
1701 6 vectors produced by pass 1 Test12= 1.40D-15 1.11D-08 XBig12= 8.26D-02 1.64D-01.
1702 6 vectors produced by pass 2 Test12= 1.40D-15 1.11D-08 XBig12= 9.90D-04 1.70D-02.
1703 6 vectors produced by pass 3 Test12= 1.40D-15 1.11D-08 XBig12= 2.13D-06 6.51D-04.
1704 6 vectors produced by pass 4 Test12= 1.40D-15 1.11D-08 XBig12= 6.01D-09 3.85D-05.
1705 6 vectors produced by pass 5 Test12= 1.40D-15 1.11D-08 XBig12= 1.68D-11 1.82D-06.
1706 3 vectors produced by pass 6 Test12= 1.40D-15 1.11D-08 XBig12= 1.02D-13 1.58D-07.
1707 InvSVY: IOpt=1 It= 1 EMax= 4.44D-16
1708 Solved reduced A of dimension 39 with 6 vectors.
1709 FullF1: Do perturbations 1 to 3.
1710 Isotropic polarizability for W= 0.000000 7.67 Bohr**3.
1711 End of Minotr F.D. properties file 721 does not exist.
1712 End of Minotr F.D. properties file 722 does not exist.
1713 End of Minotr F.D. properties file 788 does not exist.
1714 Leave Link 1002 at Mon Jul 8 13:02:45 2024, MaxMem= 536870912 cpu: 3.9 elap: 1.0
1715 (Enter /opt/shared/g16/l601.exe)
1716 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
1717
1718 **********************************************************************
1719
1720 Population analysis using the SCF Density.
1721
1722 **********************************************************************
1723
1724 Orbital symmetries:
1725 Occupied (SG) (SG) (SG)
1726 Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
1727 (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
1728 (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PHI) (PHI)
1729 (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA)
1730 (PI) (PI) (PI) (PI) (SG) (SG) (SG)
1731 The electronic state is 1-SG.
1732 Alpha occ. eigenvalues -- -10.90954 -1.13858 -0.80304
1733 Alpha virt. eigenvalues -- -0.45011 -0.45011 -0.13292 0.00696 0.04469
1734 Alpha virt. eigenvalues -- 0.04469 0.06013 0.20133 0.31235 0.31235
1735 Alpha virt. eigenvalues -- 0.41216 0.41216 0.68297 0.79355 0.79355
1736 Alpha virt. eigenvalues -- 0.97783 1.11448 1.11448 1.13926 1.21052
1737 Alpha virt. eigenvalues -- 2.18511 2.21340 2.21340 2.29336 2.29336
1738 Alpha virt. eigenvalues -- 2.33104 2.33104 2.58283 2.59391 2.59391
1739 Alpha virt. eigenvalues -- 2.74543 2.74543 3.21743 3.25509 3.25509
1740 Alpha virt. eigenvalues -- 3.52396 3.52396 4.30092 4.30092 4.39497
1741 Alpha virt. eigenvalues -- 4.76530 21.24500
1742 Condensed to atoms (all electrons):
1743 1 2
1744 1 C 4.908721 0.312939
1745 2 H 0.312939 0.465401
1746 Mulliken charges:
1747 1
1748 1 C 0.778340
1749 2 H 0.221660
1750 Sum of Mulliken charges = 1.00000
1751 Mulliken charges with hydrogens summed into heavy atoms:
1752 1
1753 1 C 1.000000
1754 APT charges:
1755 1
1756 1 C 0.686507
1757 2 H 0.313493
1758 Sum of APT charges = 1.00000
1759 APT charges with hydrogens summed into heavy atoms:
1760 1
1761 1 C 1.000000
1762 Electronic spatial extent (au): <R**2>= 12.9480
1763 Charge= 1.0000 electrons
1764 Dipole moment (field-independent basis, Debye):
1765 X= 0.0000 Y= -0.0000 Z= -1.4706 Tot= 1.4706
1766 Quadrupole moment (field-independent basis, Debye-Ang):
1767 XX= -3.8681 YY= -3.8681 ZZ= -4.3638
1768 XY= -0.0000 XZ= 0.0000 YZ= -0.0000
1769 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
1770 XX= 0.1652 YY= 0.1652 ZZ= -0.3305
1771 XY= -0.0000 XZ= 0.0000 YZ= -0.0000
1772 Octapole moment (field-independent basis, Debye-Ang**2):
1773 XXX= -0.0000 YYY= 0.0000 ZZZ= -3.4217 XYY= -0.0000
1774 XXY= 0.0000 XXZ= -0.3342 XZZ= -0.0000 YZZ= 0.0000
1775 YYZ= -0.3342 XYZ= -0.0000
1776 Hexadecapole moment (field-independent basis, Debye-Ang**3):
1777 XXXX= -2.8588 YYYY= -2.8588 ZZZZ= -7.4483 XXXY= -0.0000
1778 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000
1779 ZZZY= 0.0000 XXYY= -0.9529 XXZZ= -2.0719 YYZZ= -2.0719
1780 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000
1781 N-N= 2.794309462383D+00 E-N=-9.148565558148D+01 KE= 3.794605634882D+01
1782 Symmetry A1 KE= 3.794605634882D+01
1783 Symmetry A2 KE= 1.345154760085D-32
1784 Symmetry B1 KE= 6.822705917071D-32
1785 Symmetry B2 KE= 9.059647312781D-31
1786 Exact polarizability: 7.276 0.000 7.276 0.000 0.000 8.455
1787 Approx polarizability: 7.183 -0.000 7.183 0.000 -0.000 7.461
1788 No NMR shielding tensors so no spin-rotation constants.
1789 Leave Link 601 at Mon Jul 8 13:02:45 2024, MaxMem= 536870912 cpu: 0.5 elap: 0.2
1790 (Enter /opt/shared/g16/l701.exe)
1791 ... and contract with generalized density number 0.
1792 Compute integral second derivatives.
1793 R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian.
1794 4 Symmetry operations used in ECPInt.
1795 ECPInt: NShTT= 153 NPrTT= 431 LenC2= 154 LenP2D= 425.
1796 LDataN: DoStor=T MaxTD1= 8 Len= 415
1797 Leave Link 701 at Mon Jul 8 13:02:45 2024, MaxMem= 536870912 cpu: 0.8 elap: 0.2
1798 (Enter /opt/shared/g16/l702.exe)
1799 L702 exits ... SP integral derivatives will be done elsewhere.
1800 Leave Link 702 at Mon Jul 8 13:02:45 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.0
1801 (Enter /opt/shared/g16/l703.exe)
1802 Integral derivatives from FoFJK, PRISM(SPDF).
1803 Compute integral second derivatives, UseDBF=F ICtDFT= 0.
1804 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
1805 FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F
1806 IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1.
1807 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
1808 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
1809 wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0
1810 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
1811 Petite list used in FoFCou.
1812 Leave Link 703 at Mon Jul 8 13:02:48 2024, MaxMem= 536870912 cpu: 10.2 elap: 2.6
1813 (Enter /opt/shared/g16/l716.exe)
1814 Dipole = 1.42902306D-17-1.09964054D-16-5.78568721D-01
1815 Polarizability= 7.27555113D+00 3.95241557D-16 7.27555113D+00
1816 7.57611709D-12 7.54980333D-13 8.45494240D+00
1817 Full mass-weighted force constant matrix:
1818 Low frequencies --- -0.0014 -0.0014 -0.0007 50.8414 50.8414 2825.7306
1819 Diagonal vibrational polarizability:
1820 0.0000000 0.0000000 0.0045497
1821 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
1822 activities (A**4/AMU), depolarization ratios for plane and unpolarized
1823 incident light, reduced masses (AMU), force constants (mDyne/A),
1824 and normal coordinates:
1825 1
1826 SG
1827 Frequencies -- 2825.7306
1828 Red. masses -- 1.0848
1829 Frc consts -- 5.1035
1830 IR Inten -- 1.3499
1831 Atom AN X Y Z
1832 1 6 -0.00 0.00 -0.08
1833 2 1 0.00 -0.00 1.00
1834
1835 -------------------
1836 - Thermochemistry -
1837 -------------------
1838 Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
1839 Atom 1 has atomic number 6 and mass 12.00000
1840 Atom 2 has atomic number 1 and mass 1.00783
1841 Molecular mass: 13.00783 amu.
1842 Principal axes and moments of inertia in atomic units:
1843 1 2 3
1844 Eigenvalues -- 0.00000 4.28662 4.28662
1845 X 0.00000 -0.57038 0.82138
1846 Y -0.00000 0.82138 0.57038
1847 Z 1.00000 0.00000 0.00000
1848 This molecule is a prolate symmetric top.
1849 Rotational symmetry number 1.
1850 Rotational temperature (Kelvin) 20.20566
1851 Rotational constant (GHZ): 421.017527
1852 Zero-point vibrational energy 16901.6 (Joules/Mol)
1853 4.03958 (Kcal/Mol)
1854 Vibrational temperatures: 4065.60
1855 (Kelvin)
1856
1857 Zero-point correction= 0.006437 (Hartree/Particle)
1858 Thermal correction to Energy= 0.008798
1859 Thermal correction to Enthalpy= 0.009742
1860 Thermal correction to Gibbs Free Energy= -0.009726
1861 Sum of electronic and zero-point Energies= -38.072368
1862 Sum of electronic and thermal Energies= -38.070007
1863 Sum of electronic and thermal Enthalpies= -38.069063
1864 Sum of electronic and thermal Free Energies= -38.088531
1865
1866 E (Thermal) CV S
1867 KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
1868 Total 5.521 4.968 40.974
1869 Electronic 0.000 0.000 0.000
1870 Translational 0.889 2.981 33.638
1871 Rotational 0.592 1.987 7.336
1872 Vibrational 4.040 0.000 0.000
1873 Q Log10(Q) Ln(Q)
1874 Total Bot 0.297637D+05 4.473687 10.301045
1875 Total V=0 0.272097D+08 7.434723 17.119083
1876 Vib (Bot) 0.109387D-02 -2.961036 -6.818037
1877 Vib (V=0) 0.100000D+01 0.000001 0.000001
1878 Electronic 0.100000D+01 0.000000 0.000000
1879 Translational 0.184400D+07 6.265761 14.427448
1880 Rotational 0.147558D+02 1.168962 2.691634
1881 ***** Axes restored to original set *****
1882 -------------------------------------------------------------------
1883 Center Atomic Forces (Hartrees/Bohr)
1884 Number Number X Y Z
1885 -------------------------------------------------------------------
1886 1 6 -0.000000023 -0.000000009 -0.000000000
1887 2 1 0.000000023 0.000000009 0.000000000
1888 -------------------------------------------------------------------
1889 Cartesian Forces: Max 0.000000023 RMS 0.000000014
1890 Force constants in Cartesian coordinates:
1891 1 2 3 4 5
1892 1 0.244350D+00
1893 2 0.945385D-01 0.366813D-01
1894 3 0.000000D+00 0.000000D+00 0.909469D-04
1895 4 -0.244350D+00 -0.945385D-01 0.000000D+00 0.244350D+00
1896 5 -0.945385D-01 -0.366813D-01 0.000000D+00 0.945385D-01 0.366813D-01
1897 6 0.000000D+00 0.000000D+00 -0.909469D-04 0.000000D+00 0.000000D+00
1898 6
1899 6 0.909469D-04
1900 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
1901 Force constants in internal coordinates:
1902 1
1903 1 0.280941D+00
1904 Leave Link 716 at Mon Jul 8 13:02:48 2024, MaxMem= 536870912 cpu: 0.2 elap: 0.1
1905 (Enter /opt/shared/g16/l103.exe)
1906
1907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1908 Berny optimization.
1909 Red2BG is reusing G-inverse.
1910 Internal Forces: Max 0.000000024 RMS 0.000000024
1911 Search for a local minimum.
1912 Step number 1 out of a maximum of 2
1913 All quantities printed in internal units (Hartrees-Bohrs-Radians)
1914 Second derivative matrix not updated -- analytic derivatives used.
1915 The second derivative matrix:
1916 R1
1917 R1 0.28094
1918 ITU= 0
1919 Eigenvalues --- 0.28094
1920 Angle between quadratic step and forces= 90.00 degrees.
1921 Linear search not attempted -- first point.
1922 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000
1923 ITry= 1 IFail=0 DXMaxC= 4.01D-08 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
1924 ClnCor: largest displacement from symmetrization is 1.83D-15 for atom 2.
1925 Variable Old X -DE/DX Delta X Delta X Delta X New X
1926 (Linear) (Quad) (Total)
1927 R1 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722
1928 Item Value Threshold Converged?
1929 Maximum Force 0.000000 0.000450 YES
1930 RMS Force 0.000000 0.000300 YES
1931 Maximum Displacement 0.000000 0.001800 YES
1932 RMS Displacement 0.000000 0.001200 YES
1933 Predicted change in Energy=-1.041012D-15
1934 Optimization completed.
1935 -- Stationary point found.
1936 ----------------------------
1937 ! Optimized Parameters !
1938 ! (Angstroms and Degrees) !
1939 -------------------------- --------------------------
1940 ! Name Definition Value Derivative Info. !
1941 --------------------------------------------------------------------------------
1942 ! R1 R(1,2) 1.1363 -DE/DX = 0.0 !
1943 --------------------------------------------------------------------------------
1944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1945
1946 Leave Link 103 at Mon Jul 8 13:02:48 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.0
1947 (Enter /opt/shared/g16/l9999.exe)
1948
1949 ----------------------------------------------------------------------
1950
1951 Electric dipole moment (input orientation):
1952 (Debye = 10**-18 statcoulomb cm , SI units = C m)
1953 (au) (Debye) (10**-30 SI)
1954 Tot 0.578569D+00 0.147057D+01 0.490531D+01
1955 x -0.539565D+00 -0.137144D+01 -0.457462D+01
1956 y -0.208834D+00 -0.530803D+00 -0.177057D+01
1957 z 0.000000D+00 0.000000D+00 0.000000D+00
1958
1959 Dipole polarizability, Alpha (input orientation).
1960 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
1961 Alpha(0;0):
1962 (au) (10**-24 esu) (10**-40 SI)
1963 iso 0.766868D+01 0.113638D+01 0.126439D+01
1964 aniso 0.117939D+01 0.174768D+00 0.194455D+00
1965 xx 0.830129D+01 0.123012D+01 0.136870D+01
1966 yx 0.397002D+00 0.588296D-01 0.654568D-01
1967 yy 0.742921D+01 0.110089D+01 0.122491D+01
1968 zx 0.000000D+00 0.000000D+00 0.000000D+00
1969 zy 0.000000D+00 0.000000D+00 0.000000D+00
1970 zz 0.727555D+01 0.107813D+01 0.119958D+01
1971
1972 ----------------------------------------------------------------------
1973
1974 Dipole orientation:
1975 6 -2.45259563 6.33677730 6.47105743
1976 1 -2.45259563 6.33677730 8.61827735
1977
1978 Electric dipole moment (dipole orientation):
1979 (Debye = 10**-18 statcoulomb cm , SI units = C m)
1980 (au) (Debye) (10**-30 SI)
1981 Tot 0.578569D+00 0.147057D+01 0.490531D+01
1982 x 0.000000D+00 0.000000D+00 0.000000D+00
1983 y 0.000000D+00 0.000000D+00 0.000000D+00
1984 z 0.578569D+00 0.147057D+01 0.490531D+01
1985
1986 Dipole polarizability, Alpha (dipole orientation).
1987 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
1988 Alpha(0;0):
1989 (au) (10**-24 esu) (10**-40 SI)
1990 iso 0.766868D+01 0.113638D+01 0.126439D+01
1991 aniso 0.117939D+01 0.174768D+00 0.194455D+00
1992 xx 0.727555D+01 0.107813D+01 0.119958D+01
1993 yx 0.000000D+00 0.000000D+00 0.000000D+00
1994 yy 0.727555D+01 0.107813D+01 0.119958D+01
1995 zx 0.000000D+00 0.000000D+00 0.000000D+00
1996 zy 0.000000D+00 0.000000D+00 0.000000D+00
1997 zz 0.845494D+01 0.125289D+01 0.139403D+01
1998
1999 ----------------------------------------------------------------------
2000 1\1\GINC-IQ01\Freq\RwB97XD\def2TZVPP\C1H1(1+)\NVILLEGAS\08-Jul-2024\0\
2001 \#P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2TZVPP Fre
2002 q\\opt O2 in gas phase\\1,1\C,-4.4913437917,2.1172665757,0.\H,-5.55100
2003 32037,1.7071344336,0.\\Version=ES64L-G16RevB.01\State=1-SG\HF=-38.0788
2004 054\RMSD=1.068e-09\RMSF=1.396e-08\ZeroPoint=0.0064375\Thermal=0.008798
2005 \Dipole=-0.5395648,-0.2088339,0.\DipoleDeriv=0.8475295,0.1010525,0.,0.
2006 1010525,0.6255514,0.,0.,0.,0.5864398,0.1524705,-0.1010525,0.,-0.101052
2007 5,0.3744486,0.,0.,0.,0.4135602\Polar=8.3012862,0.397002,7.4292074,0.,0
2008 .,7.2755511\Quadrupole=-0.1976928,0.0748371,0.1228556,-0.1240655,0.,0.
2009 \PG=C*V [C*(H1C1)]\NImag=0\\0.24435037,0.09453853,0.03668128,0.,0.,0.0
2010 0009095,-0.24435037,-0.09453853,0.,0.24435037,-0.09453853,-0.03668128,
2011 0.,0.09453853,0.03668128,0.,0.,-0.00009095,0.,0.,0.00009095\\0.0000000
2012 2,0.,0.,-0.00000002,0.,0.\\\@
2013
2014
2015 TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T
2016 RARE, AND IT ISN'T WELL DONE.
2017 Job cpu time: 0 days 0 hours 0 minutes 25.8 seconds.
2018 Elapsed time: 0 days 0 hours 0 minutes 6.9 seconds.
2019 File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1
2020 Normal termination of Gaussian 16 at Mon Jul 8 13:02:48 2024.