Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395479/Gau-240654.inp" -scrdir="/scratch/webmo-1704971/395479/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 240655. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 4-Aug-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- C3H5Br allyl bromide -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 2 B5 3 A4 4 D3 0 Br 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.5041 B2 1.34049 B3 1.10156 B4 1.10223 B5 1.10412 B6 1.95093 B7 1.11381 B8 1.11381 A1 123.7279 A2 121.38163 A3 121.05077 A4 118.95584 A5 110.86024 A6 112.50839 A7 110.67879 D1 0.73069 D2 -179.34457 D3 179.48879 D4 -116.15613 D5 2.62717 D6 125.15525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5041 estimate D2E/DX2 ! ! R2 R(1,7) 1.9509 estimate D2E/DX2 ! ! R3 R(1,8) 1.1138 estimate D2E/DX2 ! ! R4 R(1,9) 1.1138 estimate D2E/DX2 ! ! R5 R(2,3) 1.3405 estimate D2E/DX2 ! ! R6 R(2,6) 1.1041 estimate D2E/DX2 ! ! R7 R(3,4) 1.1016 estimate D2E/DX2 ! ! R8 R(3,5) 1.1022 estimate D2E/DX2 ! ! A1 A(2,1,7) 110.8602 estimate D2E/DX2 ! ! A2 A(2,1,8) 112.5084 estimate D2E/DX2 ! ! A3 A(2,1,9) 110.6788 estimate D2E/DX2 ! ! A4 A(7,1,8) 106.2211 estimate D2E/DX2 ! ! A5 A(7,1,9) 107.0938 estimate D2E/DX2 ! ! A6 A(8,1,9) 109.2423 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.7279 estimate D2E/DX2 ! ! A8 A(1,2,6) 117.3052 estimate D2E/DX2 ! ! A9 A(3,2,6) 118.9558 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.3816 estimate D2E/DX2 ! ! A11 A(2,3,5) 121.0508 estimate D2E/DX2 ! ! A12 A(4,3,5) 117.5676 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -116.1561 estimate D2E/DX2 ! ! D2 D(7,1,2,6) 65.0668 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 2.6272 estimate D2E/DX2 ! ! D4 D(8,1,2,6) -176.1499 estimate D2E/DX2 ! ! D5 D(9,1,2,3) 125.1553 estimate D2E/DX2 ! ! D6 D(9,1,2,6) -53.6218 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.7307 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -179.3446 estimate D2E/DX2 ! ! D9 D(6,2,3,4) 179.4888 estimate D2E/DX2 ! ! D10 D(6,2,3,5) -0.5865 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 40 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.504104 3 6 0 1.114863 0.000000 2.248409 4 1 0 2.114060 0.011993 1.784844 5 1 0 1.063415 -0.010802 3.349380 6 1 0 -0.980872 -0.020939 2.010598 7 35 0 -0.803637 1.636367 -0.694708 8 1 0 1.027882 -0.047164 -0.426387 9 1 0 -0.600006 -0.851974 -0.393317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504104 0.000000 3 C 2.509634 1.340489 0.000000 4 H 2.766778 2.132653 1.101559 0.000000 5 H 3.514160 2.129792 1.102225 1.884715 0.000000 6 H 2.237198 1.104122 2.109288 3.103329 2.443675 7 Br 1.950935 2.856274 3.875600 4.159293 4.749073 8 H 1.113809 2.187592 2.676626 2.464310 3.776110 9 H 1.113807 2.164734 3.262722 3.585663 4.181187 6 7 8 9 6 H 0.000000 7 Br 3.177539 0.000000 8 H 3.158271 2.502145 0.000000 9 H 2.571865 2.514785 1.816268 0.000000 Stoichiometry C3H5Br Framework group C1[X(C3H5Br)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559395 0.861476 0.016933 2 6 0 -1.690503 -0.018218 0.474166 3 6 0 -2.743831 -0.334760 -0.292131 4 1 0 -2.831756 0.033169 -1.326697 5 1 0 -3.554274 -0.975472 0.092020 6 1 0 -1.647343 -0.402109 1.508501 7 35 0 1.117903 -0.133644 -0.033607 8 1 0 -0.716866 1.258286 -1.011812 9 1 0 -0.413997 1.712667 0.720423 --------------------------------------------------------------------- Rotational constants (GHZ): 18.9568561 1.9615693 1.9028586 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 266 primitive gaussians, 174 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 217.2916931307 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 8.96D-05 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=107559634. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2691.48573294 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0013 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.80915 -62.46368 -56.28348 -56.27955 -56.27949 Alpha occ. eigenvalues -- -10.24105 -10.19949 -10.18784 -8.68250 -6.51370 Alpha occ. eigenvalues -- -6.50098 -6.50076 -2.62396 -2.62034 -2.62016 Alpha occ. eigenvalues -- -2.61005 -2.61005 -0.83501 -0.77112 -0.67379 Alpha occ. eigenvalues -- -0.57380 -0.49075 -0.45556 -0.42896 -0.39288 Alpha occ. eigenvalues -- -0.37642 -0.29269 -0.28216 -0.27534 Alpha virt. eigenvalues -- -0.04063 -0.00729 0.01345 0.02250 0.02478 Alpha virt. eigenvalues -- 0.05064 0.05289 0.06175 0.06636 0.06995 Alpha virt. eigenvalues -- 0.07689 0.09154 0.09815 0.10560 0.12369 Alpha virt. eigenvalues -- 0.12840 0.15675 0.16381 0.17228 0.18542 Alpha virt. eigenvalues -- 0.19459 0.21034 0.24615 0.28914 0.31289 Alpha virt. eigenvalues -- 0.33423 0.34208 0.35397 0.37454 0.38775 Alpha virt. eigenvalues -- 0.40138 0.42460 0.43020 0.44106 0.45449 Alpha virt. eigenvalues -- 0.48642 0.50346 0.53760 0.55091 0.57163 Alpha virt. eigenvalues -- 0.58446 0.59522 0.63723 0.65422 0.66483 Alpha virt. eigenvalues -- 0.67530 0.72054 0.72779 0.73860 0.76501 Alpha virt. eigenvalues -- 0.79268 0.79990 0.83502 0.87675 0.94702 Alpha virt. eigenvalues -- 1.02670 1.04762 1.06421 1.13220 1.20626 Alpha virt. eigenvalues -- 1.24340 1.25233 1.29522 1.34329 1.39463 Alpha virt. eigenvalues -- 1.43546 1.60936 1.69052 1.69536 1.77068 Alpha virt. eigenvalues -- 1.80260 1.84278 1.84987 1.86457 1.91500 Alpha virt. eigenvalues -- 1.94925 1.95290 2.01340 2.05156 2.06970 Alpha virt. eigenvalues -- 2.10455 2.14080 2.15621 2.20626 2.24962 Alpha virt. eigenvalues -- 2.27217 2.30905 2.42426 2.48164 2.63548 Alpha virt. eigenvalues -- 2.73520 2.75199 2.76517 2.81128 2.86126 Alpha virt. eigenvalues -- 2.88414 3.02534 3.10350 3.11219 3.14447 Alpha virt. eigenvalues -- 3.20904 3.23609 3.26950 3.36949 3.39094 Alpha virt. eigenvalues -- 3.44663 3.50447 3.55425 3.58561 3.62118 Alpha virt. eigenvalues -- 3.64541 3.74628 3.75520 3.82349 4.07738 Alpha virt. eigenvalues -- 4.16778 4.34605 4.84052 6.21132 6.21739 Alpha virt. eigenvalues -- 6.27512 6.29566 6.34456 6.78168 7.56673 Alpha virt. eigenvalues -- 7.57894 7.71844 23.71448 23.83350 24.06743 Alpha virt. eigenvalues -- 47.99407 289.77616 289.78797 289.965371020.80194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.020469 0.290614 0.005035 -0.003709 0.013972 -0.033313 2 C 0.290614 4.891575 0.571982 -0.048141 -0.030226 0.385604 3 C 0.005035 0.571982 4.919084 0.406923 0.392624 -0.029831 4 H -0.003709 -0.048141 0.406923 0.573351 -0.036633 0.006934 5 H 0.013972 -0.030226 0.392624 -0.036633 0.567239 -0.008879 6 H -0.033313 0.385604 -0.029831 0.006934 -0.008879 0.576182 7 Br 0.224235 -0.049451 0.007223 0.001268 -0.001388 0.003689 8 H 0.425931 -0.086013 0.019024 0.005182 -0.000038 0.006020 9 H 0.422780 -0.038134 -0.007589 0.000127 -0.000437 -0.004655 7 8 9 1 C 0.224235 0.425931 0.422780 2 C -0.049451 -0.086013 -0.038134 3 C 0.007223 0.019024 -0.007589 4 H 0.001268 0.005182 0.000127 5 H -0.001388 -0.000038 -0.000437 6 H 0.003689 0.006020 -0.004655 7 Br 34.954309 -0.035700 -0.054058 8 H -0.035700 0.563938 -0.038098 9 H -0.054058 -0.038098 0.568108 Mulliken charges: 1 1 C -0.366013 2 C 0.112189 3 C -0.284474 4 H 0.094698 5 H 0.103767 6 H 0.098249 7 Br -0.050127 8 H 0.139754 9 H 0.151956 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.074303 2 C 0.210438 3 C -0.086009 7 Br -0.050127 Electronic spatial extent (au): = 621.7139 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7408 Y= 0.8419 Z= 0.0774 Tot= 1.9352 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1358 YY= -37.6218 ZZ= -36.8626 XY= 0.3043 XZ= 0.4387 YZ= -0.7337 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0709 YY= -0.4151 ZZ= 0.3441 XY= 0.3043 XZ= 0.4387 YZ= -0.7337 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.7243 YYY= -0.7534 ZZZ= -1.0818 XYY= 13.0623 XXY= -10.3507 XXZ= -2.7590 XZZ= 8.4695 YZZ= -0.0250 YYZ= 0.6295 XYZ= 2.3018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -608.4804 YYYY= -98.2383 ZZZZ= -76.0714 XXXY= 15.1913 XXXZ= 5.1549 YYYX= -6.1970 YYYZ= 0.8504 ZZZX= 0.1333 ZZZY= -2.5974 XXYY= -122.4270 XXZZ= -115.6190 YYZZ= -28.5219 XXYZ= -5.3820 YYXZ= -1.5089 ZZXY= -1.8475 N-N= 2.172916931307D+02 E-N=-6.859724639542D+03 KE= 2.687963227496D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011014076 -0.023122545 0.005419962 2 6 0.004746484 -0.001144098 0.006151483 3 6 -0.003003745 0.000187600 -0.001634374 4 1 -0.009559032 0.000442923 0.005376093 5 1 0.001345404 -0.000461090 -0.012599598 6 1 0.009226562 0.001160033 -0.007811864 7 35 -0.005832793 0.008564828 -0.005383878 8 1 -0.014988278 0.000495119 0.007498847 9 1 0.007051322 0.013877231 0.002983328 ------------------------------------------------------------------- Cartesian Forces: Max 0.023122545 RMS 0.008291409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016723430 RMS 0.006948460 Search for a local minimum. Step number 1 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00712 0.01594 0.02876 0.02876 0.07214 Eigenvalues --- 0.07382 0.15973 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22001 0.22344 0.31951 Eigenvalues --- 0.32200 0.32200 0.33230 0.33437 0.33510 Eigenvalues --- 0.57096 RFO step: Lambda=-4.74881052D-03 EMin= 7.11664421D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02652673 RMS(Int)= 0.00023955 Iteration 2 RMS(Cart)= 0.00031022 RMS(Int)= 0.00002951 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84234 -0.01052 0.00000 -0.03244 -0.03244 2.80991 R2 3.68673 0.01150 0.00000 0.06994 0.06994 3.75667 R3 2.10479 -0.01672 0.00000 -0.05118 -0.05118 2.05361 R4 2.10479 -0.01547 0.00000 -0.04734 -0.04734 2.05745 R5 2.53316 -0.01425 0.00000 -0.02475 -0.02475 2.50841 R6 2.08649 -0.01180 0.00000 -0.03502 -0.03502 2.05147 R7 2.08164 -0.01093 0.00000 -0.03216 -0.03216 2.04949 R8 2.08290 -0.01264 0.00000 -0.03728 -0.03728 2.04562 A1 1.93488 0.00303 0.00000 0.01193 0.01194 1.94681 A2 1.96364 -0.00245 0.00000 -0.01098 -0.01095 1.95269 A3 1.93171 0.00331 0.00000 0.01954 0.01955 1.95126 A4 1.85391 0.00024 0.00000 0.00577 0.00580 1.85970 A5 1.86914 -0.00426 0.00000 -0.03018 -0.03020 1.83894 A6 1.90664 -0.00014 0.00000 0.00215 0.00217 1.90881 A7 2.15946 0.00009 0.00000 0.00044 0.00043 2.15989 A8 2.04736 -0.00287 0.00000 -0.01732 -0.01733 2.03003 A9 2.07617 0.00279 0.00000 0.01706 0.01704 2.09322 A10 2.11851 0.00066 0.00000 0.00399 0.00399 2.12250 A11 2.11273 0.00045 0.00000 0.00276 0.00276 2.11549 A12 2.05194 -0.00111 0.00000 -0.00675 -0.00675 2.04519 D1 -2.02731 -0.00060 0.00000 -0.00733 -0.00735 -2.03466 D2 1.13563 -0.00083 0.00000 -0.01787 -0.01781 1.11782 D3 0.04585 0.00016 0.00000 0.00086 0.00082 0.04667 D4 -3.07440 -0.00008 0.00000 -0.00968 -0.00964 -3.08404 D5 2.18437 0.00065 0.00000 0.01014 0.01009 2.19446 D6 -0.93588 0.00042 0.00000 -0.00040 -0.00037 -0.93625 D7 0.01275 0.00042 0.00000 0.00994 0.00989 0.02264 D8 -3.13015 0.00044 0.00000 0.01056 0.01051 -3.11965 D9 3.13267 0.00059 0.00000 0.02024 0.02030 -3.13021 D10 -0.01024 0.00062 0.00000 0.02086 0.02092 0.01068 Item Value Threshold Converged? Maximum Force 0.016723 0.000450 NO RMS Force 0.006948 0.000300 NO Maximum Displacement 0.073499 0.001800 NO RMS Displacement 0.026598 0.001200 NO Predicted change in Energy=-2.419268D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006164 -0.008912 0.018999 2 6 0 0.008536 -0.005312 1.505931 3 6 0 1.113366 -0.003779 2.241675 4 1 0 2.098329 0.015809 1.788136 5 1 0 1.067171 -0.021466 3.323040 6 1 0 -0.963756 -0.014517 1.988709 7 35 0 -0.821905 1.643175 -0.713694 8 1 0 1.012845 -0.057169 -0.387493 9 1 0 -0.585044 -0.830350 -0.382380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486938 0.000000 3 C 2.483186 1.327393 0.000000 4 H 2.740002 2.108867 1.084542 0.000000 5 H 3.470242 2.103059 1.082496 1.849488 0.000000 6 H 2.195571 1.085592 2.092497 3.068796 2.430052 7 Br 1.987946 2.886845 3.897684 4.175553 4.757611 8 H 1.086725 2.143917 2.631631 2.432481 3.711103 9 H 1.088758 2.144468 3.233184 3.553536 4.136937 6 7 8 9 6 H 0.000000 7 Br 3.173491 0.000000 8 H 3.091133 2.522674 0.000000 9 H 2.535955 2.506831 1.775129 0.000000 Stoichiometry C3H5Br Framework group C1[X(C3H5Br)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596074 0.853739 0.011944 2 6 0 -1.709810 -0.018992 0.469021 3 6 0 -2.752662 -0.340483 -0.286673 4 1 0 -2.841919 0.007435 -1.310010 5 1 0 -3.551219 -0.963614 0.095181 6 1 0 -1.643027 -0.391110 1.486654 7 35 0 1.131002 -0.129710 -0.032383 8 1 0 -0.763491 1.230895 -0.993390 9 1 0 -0.434147 1.690668 0.689234 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4381762 1.9318612 1.8754699 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 266 primitive gaussians, 174 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 216.4533860304 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 8.50D-05 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395479/Gau-240655.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999991 0.003545 0.000035 -0.002262 Ang= 0.48 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=107559634. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2691.48827191 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003347914 -0.006713625 0.004583200 2 6 -0.001631522 0.001370899 -0.001628736 3 6 0.000554222 0.000156112 -0.000097050 4 1 0.000286731 0.000149144 0.000194428 5 1 0.000406579 -0.000328149 0.000296270 6 1 -0.000335412 0.000045928 -0.000145353 7 35 -0.000898018 0.001058877 -0.001096526 8 1 -0.000392138 0.001831413 -0.000973606 9 1 -0.001338356 0.002429400 -0.001132627 ------------------------------------------------------------------- Cartesian Forces: Max 0.006713625 RMS 0.001943865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002311014 RMS 0.000971207 Search for a local minimum. Step number 2 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.54D-03 DEPred=-2.42D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 5.0454D-01 4.1294D-01 Trust test= 1.05D+00 RLast= 1.38D-01 DXMaxT set to 4.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00712 0.01616 0.02863 0.02877 0.06962 Eigenvalues --- 0.07196 0.14814 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16378 0.21988 0.22278 0.31453 Eigenvalues --- 0.32174 0.32454 0.33302 0.33482 0.34857 Eigenvalues --- 0.58332 RFO step: Lambda=-2.70476020D-04 EMin= 7.12033702D-03 Quartic linear search produced a step of 0.06009. Iteration 1 RMS(Cart)= 0.00777253 RMS(Int)= 0.00016852 Iteration 2 RMS(Cart)= 0.00013605 RMS(Int)= 0.00011415 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80991 -0.00138 -0.00195 -0.00435 -0.00630 2.80360 R2 3.75667 0.00166 0.00420 0.01035 0.01455 3.77122 R3 2.05361 -0.00008 -0.00308 0.00007 -0.00300 2.05061 R4 2.05745 -0.00069 -0.00284 -0.00195 -0.00480 2.05266 R5 2.50841 0.00126 -0.00149 0.00247 0.00098 2.50939 R6 2.05147 0.00024 -0.00210 0.00098 -0.00113 2.05035 R7 2.04949 0.00018 -0.00193 0.00078 -0.00115 2.04834 R8 2.04562 0.00028 -0.00224 0.00114 -0.00110 2.04452 A1 1.94681 -0.00003 0.00072 -0.00515 -0.00440 1.94241 A2 1.95269 0.00147 -0.00066 0.01391 0.01302 1.96571 A3 1.95126 0.00190 0.00117 0.01462 0.01556 1.96682 A4 1.85970 -0.00147 0.00035 -0.01518 -0.01480 1.84490 A5 1.83894 -0.00231 -0.00181 -0.02424 -0.02602 1.81292 A6 1.90881 0.00007 0.00013 0.01278 0.01250 1.92131 A7 2.15989 -0.00058 0.00003 -0.00282 -0.00280 2.15709 A8 2.03003 0.00000 -0.00104 -0.00037 -0.00142 2.02861 A9 2.09322 0.00058 0.00102 0.00312 0.00414 2.09736 A10 2.12250 0.00012 0.00024 0.00076 0.00100 2.12350 A11 2.11549 0.00036 0.00017 0.00238 0.00255 2.11804 A12 2.04519 -0.00048 -0.00041 -0.00314 -0.00355 2.04164 D1 -2.03466 -0.00028 -0.00044 -0.00240 -0.00284 -2.03750 D2 1.11782 -0.00018 -0.00107 0.00460 0.00353 1.12135 D3 0.04667 -0.00118 0.00005 -0.01581 -0.01593 0.03074 D4 -3.08404 -0.00108 -0.00058 -0.00881 -0.00955 -3.09359 D5 2.19446 0.00140 0.00061 0.02197 0.02275 2.21720 D6 -0.93625 0.00150 -0.00002 0.02898 0.02912 -0.90713 D7 0.02264 0.00018 0.00059 0.00794 0.00853 0.03117 D8 -3.11965 0.00034 0.00063 0.01362 0.01425 -3.10540 D9 -3.13021 0.00008 0.00122 0.00067 0.00189 -3.12833 D10 0.01068 0.00023 0.00126 0.00635 0.00760 0.01829 Item Value Threshold Converged? Maximum Force 0.002311 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.018591 0.001800 NO RMS Displacement 0.007750 0.001200 NO Predicted change in Energy=-1.474529D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010738 -0.018403 0.024340 2 6 0 0.008868 -0.005089 1.507882 3 6 0 1.114086 -0.001396 2.243974 4 1 0 2.098924 0.020708 1.791735 5 1 0 1.070735 -0.025023 3.324762 6 1 0 -0.964895 -0.015029 1.986321 7 35 0 -0.820613 1.637786 -0.716264 8 1 0 1.012317 -0.055561 -0.391570 9 1 0 -0.594455 -0.820512 -0.388256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483603 0.000000 3 C 2.478798 1.327912 0.000000 4 H 2.736007 2.109400 1.083934 0.000000 5 H 3.466471 2.104521 1.081915 1.846465 0.000000 6 H 2.191173 1.084997 2.094930 3.070199 2.436250 7 Br 1.995645 2.886849 3.897818 4.174768 4.761514 8 H 1.085137 2.148807 2.638064 2.439949 3.716916 9 H 1.086220 2.150407 3.243254 3.565712 4.146343 6 7 8 9 6 H 0.000000 7 Br 3.171210 0.000000 8 H 3.092794 2.516443 0.000000 9 H 2.534688 2.490375 1.779573 0.000000 Stoichiometry C3H5Br Framework group C1[X(C3H5Br)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602954 0.856561 0.010092 2 6 0 -1.709422 -0.018472 0.469575 3 6 0 -2.752465 -0.341947 -0.285923 4 1 0 -2.840752 0.000087 -1.310683 5 1 0 -3.556106 -0.956645 0.097283 6 1 0 -1.639803 -0.384497 1.488592 7 35 0 1.131302 -0.129930 -0.032181 8 1 0 -0.754885 1.226895 -0.998517 9 1 0 -0.414987 1.684858 0.687193 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4084631 1.9308484 1.8744692 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 266 primitive gaussians, 174 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 216.3445856966 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 8.54D-05 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395479/Gau-240655.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001336 -0.000052 0.000064 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=107559634. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2691.48845104 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001276323 -0.002079518 0.002137883 2 6 -0.000548241 0.000066467 -0.001239588 3 6 0.000083925 -0.000096123 -0.000075061 4 1 0.000525976 -0.000020442 -0.000240923 5 1 0.000052050 0.000180817 0.000704658 6 1 -0.000445699 -0.000062061 0.000307956 7 35 -0.000727862 0.001521594 -0.000765702 8 1 0.000513652 0.000513002 -0.000483905 9 1 -0.000730124 -0.000023738 -0.000345317 ------------------------------------------------------------------- Cartesian Forces: Max 0.002137883 RMS 0.000825456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001849959 RMS 0.000491162 Search for a local minimum. Step number 3 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.79D-04 DEPred=-1.47D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 6.23D-02 DXNew= 6.9448D-01 1.8704D-01 Trust test= 1.21D+00 RLast= 6.23D-02 DXMaxT set to 4.13D-01 ITU= 1 1 0 Eigenvalues --- 0.00707 0.01633 0.02872 0.02985 0.05073 Eigenvalues --- 0.07209 0.13230 0.15999 0.16000 0.16000 Eigenvalues --- 0.16138 0.17622 0.21951 0.22274 0.31301 Eigenvalues --- 0.32232 0.32695 0.33303 0.33482 0.36960 Eigenvalues --- 0.58308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.94119232D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41573 -0.41573 Iteration 1 RMS(Cart)= 0.00597086 RMS(Int)= 0.00007926 Iteration 2 RMS(Cart)= 0.00003879 RMS(Int)= 0.00006966 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80360 -0.00054 -0.00262 -0.00143 -0.00405 2.79955 R2 3.77122 0.00185 0.00605 0.01320 0.01925 3.79047 R3 2.05061 0.00064 -0.00125 0.00209 0.00085 2.05146 R4 2.05266 0.00056 -0.00199 0.00230 0.00030 2.05296 R5 2.50939 0.00077 0.00041 0.00088 0.00129 2.51068 R6 2.05035 0.00054 -0.00047 0.00152 0.00105 2.05140 R7 2.04834 0.00058 -0.00048 0.00174 0.00127 2.04961 R8 2.04452 0.00070 -0.00046 0.00208 0.00162 2.04615 A1 1.94241 -0.00007 -0.00183 -0.00050 -0.00231 1.94010 A2 1.96571 0.00038 0.00541 0.00046 0.00573 1.97144 A3 1.96682 0.00020 0.00647 -0.00090 0.00543 1.97225 A4 1.84490 -0.00041 -0.00615 -0.00171 -0.00784 1.83706 A5 1.81292 -0.00033 -0.01082 0.00090 -0.00990 1.80303 A6 1.92131 0.00013 0.00520 0.00174 0.00669 1.92800 A7 2.15709 -0.00023 -0.00116 -0.00064 -0.00181 2.15528 A8 2.02861 0.00020 -0.00059 0.00133 0.00073 2.02934 A9 2.09736 0.00003 0.00172 -0.00058 0.00114 2.09849 A10 2.12350 -0.00006 0.00041 -0.00060 -0.00019 2.12331 A11 2.11804 0.00011 0.00106 0.00035 0.00140 2.11944 A12 2.04164 -0.00006 -0.00148 0.00028 -0.00120 2.04044 D1 -2.03750 0.00006 -0.00118 0.00872 0.00754 -2.02997 D2 1.12135 -0.00001 0.00147 0.00116 0.00263 1.12398 D3 0.03074 -0.00026 -0.00662 0.00650 -0.00022 0.03052 D4 -3.09359 -0.00033 -0.00397 -0.00105 -0.00513 -3.09872 D5 2.21720 0.00039 0.00946 0.00849 0.01805 2.23525 D6 -0.90713 0.00032 0.01211 0.00094 0.01314 -0.89399 D7 0.03117 -0.00006 0.00355 -0.00620 -0.00265 0.02852 D8 -3.10540 -0.00021 0.00593 -0.01419 -0.00827 -3.11366 D9 -3.12833 0.00001 0.00078 0.00166 0.00244 -3.12589 D10 0.01829 -0.00013 0.00316 -0.00634 -0.00318 0.01511 Item Value Threshold Converged? Maximum Force 0.001850 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.014645 0.001800 NO RMS Displacement 0.005969 0.001200 NO Predicted change in Energy=-3.475221D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012857 -0.024643 0.026821 2 6 0 0.008369 -0.010814 1.508208 3 6 0 1.114182 -0.001486 2.244587 4 1 0 2.099433 0.022798 1.791754 5 1 0 1.072363 -0.017273 3.326437 6 1 0 -0.966391 -0.020533 1.985886 7 35 0 -0.817713 1.643501 -0.715345 8 1 0 1.013352 -0.056860 -0.393258 9 1 0 -0.600745 -0.817210 -0.392167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481459 0.000000 3 C 2.476275 1.328594 0.000000 4 H 2.733320 2.110468 1.084605 0.000000 5 H 3.465556 2.106675 1.082774 1.847088 0.000000 6 H 2.190178 1.085554 2.096682 3.072270 2.440001 7 Br 2.005832 2.891947 3.898640 4.173962 4.760941 8 H 1.085585 2.151205 2.640352 2.441350 3.720374 9 H 1.086379 2.152376 3.249438 3.572966 4.155383 6 7 8 9 6 H 0.000000 7 Br 3.176124 0.000000 8 H 3.095323 2.519477 0.000000 9 H 2.534467 2.491309 1.784221 0.000000 Stoichiometry C3H5Br Framework group C1[X(C3H5Br)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610232 0.861394 0.000321 2 6 0 -1.712612 -0.008806 0.471733 3 6 0 -2.751566 -0.349534 -0.283013 4 1 0 -2.837644 -0.023326 -1.313812 5 1 0 -3.552194 -0.967320 0.103941 6 1 0 -1.642694 -0.360330 1.496413 7 35 0 1.132745 -0.130791 -0.030681 8 1 0 -0.755333 1.215702 -1.015507 9 1 0 -0.411755 1.694649 0.668538 --------------------------------------------------------------------- Rotational constants (GHZ): 19.2440865 1.9276009 1.8704751 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 266 primitive gaussians, 174 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 215.9706090719 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 8.60D-05 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395479/Gau-240655.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999977 0.006779 0.000125 -0.000299 Ang= 0.78 deg. Keep R1 ints in memory in canonical form, NReq=107559634. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2691.48848760 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087964 -0.000201734 0.000150840 2 6 -0.000121902 0.000279345 -0.000341819 3 6 0.000038824 0.000175402 0.000165972 4 1 0.000077595 -0.000070090 -0.000113263 5 1 -0.000052808 -0.000061103 0.000103954 6 1 -0.000030271 -0.000136344 0.000181596 7 35 0.000018443 0.000156467 0.000048608 8 1 0.000120511 0.000038928 -0.000099721 9 1 -0.000138356 -0.000180871 -0.000096168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341819 RMS 0.000142541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282233 RMS 0.000110876 Search for a local minimum. Step number 4 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.66D-05 DEPred=-3.48D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.68D-02 DXNew= 6.9448D-01 1.1043D-01 Trust test= 1.05D+00 RLast= 3.68D-02 DXMaxT set to 4.13D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00679 0.01657 0.02881 0.03012 0.04834 Eigenvalues --- 0.07288 0.13350 0.16000 0.16000 0.16034 Eigenvalues --- 0.16110 0.18071 0.21996 0.22505 0.31270 Eigenvalues --- 0.32252 0.32469 0.33299 0.33483 0.34246 Eigenvalues --- 0.57683 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.00089252D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00354 0.13018 -0.13372 Iteration 1 RMS(Cart)= 0.00253670 RMS(Int)= 0.00002946 Iteration 2 RMS(Cart)= 0.00000418 RMS(Int)= 0.00002925 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79955 -0.00000 -0.00086 0.00060 -0.00026 2.79929 R2 3.79047 0.00010 0.00201 -0.00034 0.00168 3.79215 R3 2.05146 0.00015 -0.00040 0.00082 0.00043 2.05188 R4 2.05296 0.00025 -0.00064 0.00129 0.00065 2.05361 R5 2.51068 0.00014 0.00014 0.00015 0.00029 2.51097 R6 2.05140 0.00011 -0.00015 0.00048 0.00033 2.05173 R7 2.04961 0.00012 -0.00015 0.00051 0.00036 2.04997 R8 2.04615 0.00011 -0.00014 0.00050 0.00036 2.04650 A1 1.94010 -0.00028 -0.00060 -0.00076 -0.00134 1.93876 A2 1.97144 0.00008 0.00176 -0.00106 0.00064 1.97208 A3 1.97225 0.00007 0.00210 -0.00113 0.00091 1.97316 A4 1.83706 -0.00000 -0.00201 0.00080 -0.00120 1.83586 A5 1.80303 0.00014 -0.00351 0.00362 0.00011 1.80314 A6 1.92800 -0.00001 0.00170 -0.00095 0.00064 1.92864 A7 2.15528 0.00003 -0.00038 0.00038 -0.00000 2.15528 A8 2.02934 0.00014 -0.00019 0.00096 0.00078 2.03012 A9 2.09849 -0.00017 0.00056 -0.00136 -0.00080 2.09769 A10 2.12331 -0.00006 0.00013 -0.00047 -0.00034 2.12297 A11 2.11944 -0.00002 0.00035 -0.00037 -0.00002 2.11942 A12 2.04044 0.00008 -0.00048 0.00083 0.00035 2.04079 D1 -2.02997 0.00007 -0.00035 0.00444 0.00408 -2.02589 D2 1.12398 0.00012 0.00048 0.00609 0.00658 1.13055 D3 0.03052 -0.00007 -0.00213 0.00423 0.00206 0.03258 D4 -3.09872 -0.00002 -0.00130 0.00589 0.00455 -3.09416 D5 2.23525 0.00003 0.00311 0.00110 0.00425 2.23950 D6 -0.89399 0.00009 0.00394 0.00276 0.00674 -0.88725 D7 0.02852 -0.00004 0.00113 -0.00170 -0.00057 0.02796 D8 -3.11366 0.00008 0.00188 0.00072 0.00259 -3.11107 D9 -3.12589 -0.00009 0.00026 -0.00341 -0.00314 -3.12903 D10 0.01511 0.00003 0.00101 -0.00099 0.00002 0.01513 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.006894 0.001800 NO RMS Displacement 0.002537 0.001200 NO Predicted change in Energy=-1.944656D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012659 -0.025874 0.026833 2 6 0 0.008126 -0.010971 1.508074 3 6 0 1.114040 0.000511 2.244546 4 1 0 2.099293 0.025383 1.791291 5 1 0 1.072246 -0.016946 3.326560 6 1 0 -0.966371 -0.024181 1.986603 7 35 0 -0.814299 1.645543 -0.714400 8 1 0 1.013088 -0.059000 -0.393913 9 1 0 -0.603077 -0.816983 -0.392671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481323 0.000000 3 C 2.476284 1.328746 0.000000 4 H 2.733126 2.110571 1.084795 0.000000 5 H 3.465689 2.106959 1.082962 1.847611 0.000000 6 H 2.190707 1.085730 2.096487 3.072279 2.439569 7 Br 2.006719 2.891334 3.896149 4.170422 4.759441 8 H 1.085810 2.151700 2.641060 2.441737 3.721181 9 H 1.086723 2.153150 3.251414 3.575202 4.156855 6 7 8 9 6 H 0.000000 7 Br 3.179075 0.000000 8 H 3.096180 2.519429 0.000000 9 H 2.534060 2.492420 1.785085 0.000000 Stoichiometry C3H5Br Framework group C1[X(C3H5Br)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610456 0.863265 -0.004944 2 6 0 -1.712326 -0.004255 0.472141 3 6 0 -2.749386 -0.353461 -0.281601 4 1 0 -2.833888 -0.036079 -1.315482 5 1 0 -3.551127 -0.967092 0.110159 6 1 0 -1.645828 -0.344878 1.500909 7 35 0 1.132268 -0.131329 -0.029808 8 1 0 -0.754530 1.210200 -1.023700 9 1 0 -0.410991 1.701061 0.657837 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1764308 1.9293611 1.8717194 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 266 primitive gaussians, 174 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 215.9627378882 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 8.61D-05 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395479/Gau-240655.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999993 0.003772 0.000086 -0.000009 Ang= 0.43 deg. Keep R1 ints in memory in canonical form, NReq=107559634. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2691.48848952 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007498 -0.000000016 -0.000029035 2 6 -0.000041319 -0.000007625 -0.000114394 3 6 0.000046422 -0.000010713 0.000095850 4 1 -0.000022730 0.000003405 -0.000022531 5 1 -0.000032639 0.000034492 -0.000032255 6 1 0.000036372 -0.000026571 0.000041936 7 35 0.000013989 0.000035721 0.000025293 8 1 -0.000022511 -0.000023858 0.000008365 9 1 0.000014919 -0.000004835 0.000026770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114394 RMS 0.000038271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078968 RMS 0.000031925 Search for a local minimum. Step number 5 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.92D-06 DEPred=-1.94D-06 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 6.9448D-01 3.9756D-02 Trust test= 9.87D-01 RLast= 1.33D-02 DXMaxT set to 4.13D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00530 0.01773 0.02901 0.03415 0.05108 Eigenvalues --- 0.07267 0.13512 0.15363 0.16000 0.16018 Eigenvalues --- 0.16062 0.18149 0.21764 0.22161 0.31299 Eigenvalues --- 0.32304 0.32711 0.33300 0.33480 0.36048 Eigenvalues --- 0.57784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-6.97069896D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55347 -0.41686 -0.20163 0.06502 Iteration 1 RMS(Cart)= 0.00234485 RMS(Int)= 0.00001112 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00001087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79929 -0.00003 -0.00029 0.00007 -0.00022 2.79908 R2 3.79215 0.00001 0.00261 -0.00207 0.00054 3.79269 R3 2.05188 -0.00002 0.00055 -0.00060 -0.00005 2.05183 R4 2.05361 -0.00002 0.00071 -0.00072 -0.00000 2.05361 R5 2.51097 0.00002 0.00027 -0.00019 0.00008 2.51104 R6 2.05173 -0.00001 0.00040 -0.00041 -0.00001 2.05172 R7 2.04997 -0.00001 0.00045 -0.00044 0.00000 2.04997 R8 2.04650 -0.00003 0.00049 -0.00056 -0.00007 2.04644 A1 1.93876 -0.00008 -0.00077 0.00016 -0.00062 1.93814 A2 1.97208 0.00001 0.00029 -0.00011 0.00020 1.97228 A3 1.97316 -0.00001 0.00024 -0.00006 0.00020 1.97336 A4 1.83586 0.00002 -0.00077 0.00047 -0.00030 1.83556 A5 1.80314 0.00006 0.00040 -0.00009 0.00030 1.80344 A6 1.92864 -0.00000 0.00046 -0.00032 0.00017 1.92881 A7 2.15528 0.00004 -0.00007 0.00023 0.00016 2.15544 A8 2.03012 0.00004 0.00062 -0.00023 0.00040 2.03052 A9 2.09769 -0.00007 -0.00056 0.00001 -0.00055 2.09714 A10 2.12297 -0.00002 -0.00028 0.00011 -0.00017 2.12280 A11 2.11942 -0.00003 0.00001 -0.00017 -0.00016 2.11927 A12 2.04079 0.00004 0.00026 0.00006 0.00032 2.04111 D1 -2.02589 0.00004 0.00347 0.00081 0.00429 -2.02160 D2 1.13055 0.00003 0.00377 0.00001 0.00377 1.13433 D3 0.03258 0.00002 0.00215 0.00145 0.00361 0.03619 D4 -3.09416 0.00001 0.00244 0.00064 0.00310 -3.09106 D5 2.23950 0.00002 0.00334 0.00087 0.00419 2.24369 D6 -0.88725 0.00000 0.00363 0.00006 0.00368 -0.88357 D7 0.02796 -0.00000 -0.00123 0.00086 -0.00037 0.02759 D8 -3.11107 -0.00004 -0.00062 -0.00055 -0.00117 -3.11224 D9 -3.12903 0.00001 -0.00153 0.00170 0.00017 -3.12886 D10 0.01513 -0.00002 -0.00092 0.00028 -0.00064 0.01449 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.005804 0.001800 NO RMS Displacement 0.002345 0.001200 NO Predicted change in Energy=-3.453406D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012415 -0.026735 0.026731 2 6 0 0.008043 -0.012264 1.507862 3 6 0 1.113941 0.001303 2.244396 4 1 0 2.099087 0.028012 1.791013 5 1 0 1.071956 -0.015468 3.326380 6 1 0 -0.966178 -0.027127 1.986889 7 35 0 -0.811228 1.647381 -0.712879 8 1 0 1.012642 -0.061273 -0.394314 9 1 0 -0.604973 -0.816350 -0.393154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481209 0.000000 3 C 2.476325 1.328787 0.000000 4 H 2.733110 2.110512 1.084796 0.000000 5 H 3.465608 2.106876 1.082928 1.847767 0.000000 6 H 2.190860 1.085723 2.096190 3.072012 2.438926 7 Br 2.007006 2.890903 3.893754 4.166745 4.756790 8 H 1.085783 2.151719 2.641395 2.442127 3.721448 9 H 1.086721 2.153185 3.252675 3.577076 4.157936 6 7 8 9 6 H 0.000000 7 Br 3.180681 0.000000 8 H 3.096292 2.519421 0.000000 9 H 2.533367 2.492937 1.785167 0.000000 Stoichiometry C3H5Br Framework group C1[X(C3H5Br)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610298 0.864699 -0.009881 2 6 0 -1.712253 0.000458 0.472573 3 6 0 -2.747403 -0.356752 -0.280116 4 1 0 -2.830102 -0.048547 -1.316916 5 1 0 -3.548667 -0.968530 0.115402 6 1 0 -1.647801 -0.331387 1.504329 7 35 0 1.131730 -0.131818 -0.029006 8 1 0 -0.754029 1.205267 -1.030803 9 1 0 -0.410238 1.706413 0.647733 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1205610 1.9312093 1.8730889 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 266 primitive gaussians, 174 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 215.9799466065 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 8.62D-05 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395479/Gau-240655.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003467 0.000073 -0.000006 Ang= 0.40 deg. Keep R1 ints in memory in canonical form, NReq=107559634. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2691.48848987 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032046 0.000052340 -0.000042818 2 6 0.000011219 -0.000028380 0.000003436 3 6 0.000021566 0.000012447 0.000019477 4 1 -0.000012387 -0.000006914 0.000001948 5 1 -0.000008913 0.000008578 -0.000013530 6 1 0.000006405 -0.000010537 -0.000005052 7 35 0.000005766 -0.000014983 0.000006863 8 1 -0.000007958 -0.000028187 0.000014098 9 1 0.000016348 0.000015636 0.000015577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052340 RMS 0.000019604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026677 RMS 0.000011893 Search for a local minimum. Step number 6 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.53D-07 DEPred=-3.45D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 9.48D-03 DXMaxT set to 4.13D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00403 0.01784 0.02873 0.03594 0.04939 Eigenvalues --- 0.07508 0.13458 0.15700 0.16000 0.16052 Eigenvalues --- 0.16262 0.18240 0.21548 0.22876 0.31345 Eigenvalues --- 0.32346 0.32928 0.33301 0.33488 0.35933 Eigenvalues --- 0.57880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-9.70853435D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.40333 -0.38214 -0.03055 0.00212 0.00724 Iteration 1 RMS(Cart)= 0.00087018 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79908 0.00001 -0.00001 0.00003 0.00002 2.79910 R2 3.79269 -0.00002 -0.00003 -0.00010 -0.00013 3.79256 R3 2.05183 -0.00001 0.00000 -0.00002 -0.00002 2.05181 R4 2.05361 -0.00003 0.00004 -0.00011 -0.00006 2.05354 R5 2.51104 0.00000 0.00002 0.00001 0.00003 2.51107 R6 2.05172 -0.00001 0.00000 -0.00001 -0.00001 2.05171 R7 2.04997 -0.00001 0.00000 -0.00003 -0.00003 2.04994 R8 2.04644 -0.00001 -0.00003 -0.00001 -0.00004 2.04640 A1 1.93814 0.00001 -0.00023 0.00023 -0.00000 1.93814 A2 1.97228 -0.00001 -0.00005 -0.00003 -0.00008 1.97220 A3 1.97336 -0.00001 -0.00006 -0.00003 -0.00009 1.97327 A4 1.83556 0.00002 0.00003 0.00016 0.00020 1.83575 A5 1.80344 0.00000 0.00041 -0.00028 0.00012 1.80357 A6 1.92881 -0.00000 -0.00007 -0.00004 -0.00011 1.92870 A7 2.15544 0.00002 0.00010 0.00004 0.00014 2.15559 A8 2.03052 -0.00001 0.00018 -0.00020 -0.00002 2.03050 A9 2.09714 -0.00001 -0.00028 0.00016 -0.00012 2.09701 A10 2.12280 0.00000 -0.00008 0.00007 -0.00001 2.12279 A11 2.11927 -0.00001 -0.00009 -0.00001 -0.00010 2.11917 A12 2.04111 0.00001 0.00018 -0.00007 0.00011 2.04122 D1 -2.02160 0.00000 0.00177 -0.00010 0.00166 -2.01994 D2 1.13433 -0.00000 0.00161 -0.00021 0.00140 1.13573 D3 0.03619 0.00002 0.00162 0.00024 0.00186 0.03805 D4 -3.09106 0.00002 0.00146 0.00013 0.00159 -3.08947 D5 2.24369 0.00000 0.00144 0.00012 0.00157 2.24525 D6 -0.88357 -0.00000 0.00129 0.00001 0.00130 -0.88227 D7 0.02759 -0.00001 -0.00020 -0.00026 -0.00046 0.02713 D8 -3.11224 -0.00001 -0.00044 0.00002 -0.00042 -3.11266 D9 -3.12886 -0.00000 -0.00003 -0.00015 -0.00018 -3.12904 D10 0.01449 -0.00001 -0.00028 0.00014 -0.00015 0.01435 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002279 0.001800 NO RMS Displacement 0.000870 0.001200 YES Predicted change in Energy=-4.849240D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012269 -0.026859 0.026649 2 6 0 0.008067 -0.012732 1.507797 3 6 0 1.113950 0.001673 2.244363 4 1 0 2.099072 0.028961 1.790996 5 1 0 1.071844 -0.015000 3.326324 6 1 0 -0.966088 -0.028333 1.986920 7 35 0 -0.810162 1.647992 -0.712454 8 1 0 1.012442 -0.062248 -0.394425 9 1 0 -0.605690 -0.815976 -0.393246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481222 0.000000 3 C 2.476444 1.328802 0.000000 4 H 2.733273 2.110507 1.084781 0.000000 5 H 3.465645 2.106814 1.082908 1.847799 0.000000 6 H 2.190856 1.085717 2.096124 3.071949 2.438718 7 Br 2.006936 2.890850 3.892986 4.165592 4.755966 8 H 1.085772 2.151666 2.641513 2.442365 3.721523 9 H 1.086687 2.153106 3.253105 3.577788 4.158231 6 7 8 9 6 H 0.000000 7 Br 3.181352 0.000000 8 H 3.096213 2.519513 0.000000 9 H 2.532876 2.492958 1.785065 0.000000 Stoichiometry C3H5Br Framework group C1[X(C3H5Br)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610109 0.865063 -0.011702 2 6 0 -1.712315 0.002212 0.472702 3 6 0 -2.746764 -0.357933 -0.279577 4 1 0 -2.828906 -0.053041 -1.317384 5 1 0 -3.547922 -0.968861 0.117416 6 1 0 -1.648595 -0.326270 1.505572 7 35 0 1.131554 -0.131988 -0.028711 8 1 0 -0.753951 1.203541 -1.033291 9 1 0 -0.409909 1.708156 0.644045 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1036118 1.9317893 1.8735260 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 266 primitive gaussians, 174 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 215.9880956844 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 8.62D-05 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395479/Gau-240655.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001268 0.000026 0.000004 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=107559634. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2691.48848991 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008827 0.000018029 -0.000005027 2 6 0.000014344 -0.000009048 0.000016399 3 6 -0.000004470 -0.000001932 -0.000009067 4 1 -0.000001622 0.000001358 0.000003064 5 1 0.000000978 0.000001106 -0.000001384 6 1 -0.000001892 0.000000355 -0.000006627 7 35 0.000002316 -0.000010460 -0.000000614 8 1 -0.000000399 -0.000005664 0.000002392 9 1 -0.000000427 0.000006256 0.000000862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018029 RMS 0.000007070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013600 RMS 0.000004722 Search for a local minimum. Step number 7 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.72D-08 DEPred=-4.85D-08 R= 7.66D-01 Trust test= 7.66D-01 RLast= 3.93D-03 DXMaxT set to 4.13D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00363 0.01786 0.02939 0.03692 0.04736 Eigenvalues --- 0.07476 0.13459 0.15902 0.16001 0.16074 Eigenvalues --- 0.16295 0.18539 0.21719 0.23071 0.31318 Eigenvalues --- 0.32371 0.32683 0.33302 0.33493 0.34570 Eigenvalues --- 0.58126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-3.25175103D-09. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.16882 -0.16882 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00015292 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79910 0.00000 0.00000 0.00001 0.00002 2.79912 R2 3.79256 -0.00001 -0.00002 -0.00007 -0.00009 3.79247 R3 2.05181 -0.00000 -0.00000 0.00000 -0.00000 2.05181 R4 2.05354 -0.00000 -0.00001 0.00000 -0.00001 2.05353 R5 2.51107 -0.00001 0.00000 -0.00002 -0.00002 2.51105 R6 2.05171 -0.00000 -0.00000 -0.00000 -0.00000 2.05170 R7 2.04994 -0.00000 -0.00000 -0.00000 -0.00001 2.04993 R8 2.04640 -0.00000 -0.00001 0.00000 -0.00001 2.04639 A1 1.93814 0.00001 -0.00000 0.00007 0.00007 1.93820 A2 1.97220 -0.00000 -0.00001 -0.00002 -0.00003 1.97217 A3 1.97327 -0.00000 -0.00002 -0.00002 -0.00003 1.97323 A4 1.83575 0.00000 0.00003 0.00003 0.00006 1.83581 A5 1.80357 -0.00001 0.00002 -0.00004 -0.00002 1.80354 A6 1.92870 0.00000 -0.00002 -0.00001 -0.00003 1.92867 A7 2.15559 0.00000 0.00002 -0.00000 0.00002 2.15561 A8 2.03050 -0.00001 -0.00000 -0.00005 -0.00005 2.03045 A9 2.09701 0.00001 -0.00002 0.00005 0.00003 2.09704 A10 2.12279 0.00000 -0.00000 0.00002 0.00001 2.12281 A11 2.11917 -0.00000 -0.00002 0.00001 -0.00001 2.11915 A12 2.04122 -0.00000 0.00002 -0.00002 -0.00000 2.04122 D1 -2.01994 -0.00000 0.00028 -0.00002 0.00026 -2.01968 D2 1.13573 -0.00000 0.00024 -0.00003 0.00020 1.13593 D3 0.03805 0.00001 0.00031 0.00005 0.00036 0.03842 D4 -3.08947 0.00000 0.00027 0.00004 0.00031 -3.08916 D5 2.24525 0.00000 0.00026 0.00000 0.00026 2.24552 D6 -0.88227 -0.00000 0.00022 -0.00001 0.00021 -0.88206 D7 0.02713 0.00000 -0.00008 0.00008 0.00001 0.02714 D8 -3.11266 -0.00000 -0.00007 0.00000 -0.00007 -3.11273 D9 -3.12904 0.00000 -0.00003 0.00010 0.00006 -3.12898 D10 0.01435 -0.00000 -0.00002 0.00002 -0.00001 0.01434 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000407 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-3.089383D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4812 -DE/DX = 0.0 ! ! R2 R(1,7) 2.0069 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0858 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0867 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3288 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0857 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0848 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0829 -DE/DX = 0.0 ! ! A1 A(2,1,7) 111.047 -DE/DX = 0.0 ! ! A2 A(2,1,8) 112.999 -DE/DX = 0.0 ! ! A3 A(2,1,9) 113.0599 -DE/DX = 0.0 ! ! A4 A(7,1,8) 105.1809 -DE/DX = 0.0 ! ! A5 A(7,1,9) 103.3367 -DE/DX = 0.0 ! ! A6 A(8,1,9) 110.5065 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.506 -DE/DX = 0.0 ! ! A8 A(1,2,6) 116.3391 -DE/DX = 0.0 ! ! A9 A(3,2,6) 120.15 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.6272 -DE/DX = 0.0 ! ! A11 A(2,3,5) 121.4193 -DE/DX = 0.0 ! ! A12 A(4,3,5) 116.9534 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -115.7338 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 65.0724 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 2.1803 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) -177.0135 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) 128.6435 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -50.5503 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 1.5546 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -178.3425 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) -179.281 -DE/DX = 0.0 ! ! D10 D(6,2,3,5) 0.8219 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012269 -0.026859 0.026649 2 6 0 0.008067 -0.012732 1.507797 3 6 0 1.113950 0.001673 2.244363 4 1 0 2.099072 0.028961 1.790996 5 1 0 1.071844 -0.015000 3.326324 6 1 0 -0.966088 -0.028333 1.986920 7 35 0 -0.810162 1.647992 -0.712454 8 1 0 1.012442 -0.062248 -0.394425 9 1 0 -0.605690 -0.815976 -0.393246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481222 0.000000 3 C 2.476444 1.328802 0.000000 4 H 2.733273 2.110507 1.084781 0.000000 5 H 3.465645 2.106814 1.082908 1.847799 0.000000 6 H 2.190856 1.085717 2.096124 3.071949 2.438718 7 Br 2.006936 2.890850 3.892986 4.165592 4.755966 8 H 1.085772 2.151666 2.641513 2.442365 3.721523 9 H 1.086687 2.153106 3.253105 3.577788 4.158231 6 7 8 9 6 H 0.000000 7 Br 3.181352 0.000000 8 H 3.096213 2.519513 0.000000 9 H 2.532876 2.492958 1.785065 0.000000 Stoichiometry C3H5Br Framework group C1[X(C3H5Br)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610109 0.865063 -0.011702 2 6 0 -1.712315 0.002212 0.472702 3 6 0 -2.746764 -0.357933 -0.279577 4 1 0 -2.828906 -0.053041 -1.317384 5 1 0 -3.547922 -0.968861 0.117416 6 1 0 -1.648595 -0.326270 1.505572 7 35 0 1.131554 -0.131988 -0.028711 8 1 0 -0.753951 1.203541 -1.033291 9 1 0 -0.409909 1.708156 0.644045 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1036118 1.9317893 1.8735260 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.80586 -62.46024 -56.28006 -56.27614 -56.27607 Alpha occ. eigenvalues -- -10.23719 -10.19650 -10.18552 -8.67885 -6.50993 Alpha occ. eigenvalues -- -6.49738 -6.49714 -2.62011 -2.61662 -2.61643 Alpha occ. eigenvalues -- -2.60646 -2.60646 -0.83507 -0.77069 -0.68096 Alpha occ. eigenvalues -- -0.58096 -0.49971 -0.46123 -0.42984 -0.39059 Alpha occ. eigenvalues -- -0.37992 -0.29276 -0.28094 -0.27637 Alpha virt. eigenvalues -- -0.04947 -0.00629 0.01320 0.02279 0.02536 Alpha virt. eigenvalues -- 0.04989 0.05390 0.06238 0.06619 0.06988 Alpha virt. eigenvalues -- 0.07718 0.09311 0.09912 0.10573 0.12274 Alpha virt. eigenvalues -- 0.12928 0.15701 0.16853 0.17502 0.18857 Alpha virt. eigenvalues -- 0.20095 0.21860 0.25023 0.29114 0.31621 Alpha virt. eigenvalues -- 0.33235 0.34309 0.35428 0.37439 0.38693 Alpha virt. eigenvalues -- 0.40110 0.42414 0.43172 0.44040 0.45291 Alpha virt. eigenvalues -- 0.48859 0.50424 0.53477 0.55044 0.57395 Alpha virt. eigenvalues -- 0.59344 0.59475 0.64707 0.66032 0.67093 Alpha virt. eigenvalues -- 0.68440 0.71846 0.72543 0.74423 0.76718 Alpha virt. eigenvalues -- 0.79069 0.79954 0.83342 0.87460 0.94145 Alpha virt. eigenvalues -- 1.02670 1.04870 1.07931 1.14074 1.20448 Alpha virt. eigenvalues -- 1.24386 1.25826 1.29739 1.34903 1.40771 Alpha virt. eigenvalues -- 1.44438 1.62163 1.70235 1.70950 1.78278 Alpha virt. eigenvalues -- 1.81465 1.84797 1.85273 1.87423 1.91886 Alpha virt. eigenvalues -- 1.95755 1.96532 2.01914 2.06777 2.08127 Alpha virt. eigenvalues -- 2.12680 2.15295 2.18452 2.21581 2.28241 Alpha virt. eigenvalues -- 2.30481 2.35127 2.43649 2.50189 2.63318 Alpha virt. eigenvalues -- 2.74149 2.75027 2.76974 2.82469 2.87678 Alpha virt. eigenvalues -- 2.88677 3.00555 3.08926 3.11221 3.14640 Alpha virt. eigenvalues -- 3.20676 3.22431 3.26078 3.35088 3.39186 Alpha virt. eigenvalues -- 3.44898 3.50406 3.54878 3.58362 3.60738 Alpha virt. eigenvalues -- 3.66035 3.77190 3.77992 3.85459 4.11976 Alpha virt. eigenvalues -- 4.22540 4.40846 4.88536 6.21346 6.21916 Alpha virt. eigenvalues -- 6.27013 6.29232 6.33820 6.76015 7.56919 Alpha virt. eigenvalues -- 7.58066 7.71659 23.74276 23.88639 24.11683 Alpha virt. eigenvalues -- 47.98366 289.77803 289.78919 289.960091020.78797 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.986214 0.297931 0.004040 -0.004301 0.014168 -0.036125 2 C 0.297931 4.862148 0.572203 -0.049142 -0.030207 0.390314 3 C 0.004040 0.572203 4.905243 0.411535 0.395625 -0.029882 4 H -0.004301 -0.049142 0.411535 0.573707 -0.037912 0.007067 5 H 0.014168 -0.030207 0.395625 -0.037912 0.567743 -0.008850 6 H -0.036125 0.390314 -0.029882 0.007067 -0.008850 0.578419 7 Br 0.222240 -0.042726 0.006277 0.001282 -0.001275 0.003005 8 H 0.428428 -0.085698 0.018255 0.005244 -0.000040 0.006545 9 H 0.427418 -0.034949 -0.007015 0.000156 -0.000432 -0.005056 7 8 9 1 C 0.222240 0.428428 0.427418 2 C -0.042726 -0.085698 -0.034949 3 C 0.006277 0.018255 -0.007015 4 H 0.001282 0.005244 0.000156 5 H -0.001275 -0.000040 -0.000432 6 H 0.003005 0.006545 -0.005056 7 Br 34.985035 -0.031868 -0.056148 8 H -0.031868 0.558629 -0.037231 9 H -0.056148 -0.037231 0.557110 Mulliken charges: 1 1 C -0.340014 2 C 0.120125 3 C -0.276280 4 H 0.092364 5 H 0.101180 6 H 0.094562 7 Br -0.085820 8 H 0.137736 9 H 0.156147 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046130 2 C 0.214687 3 C -0.082737 7 Br -0.085820 Electronic spatial extent (au): = 627.4920 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9943 Y= 0.8725 Z= 0.0469 Tot= 2.1773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7974 YY= -37.5827 ZZ= -36.7753 XY= 0.3552 XZ= 0.5146 YZ= -0.6139 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2544 YY= -0.5309 ZZ= 0.2765 XY= 0.3552 XZ= 0.5146 YZ= -0.6139 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.3285 YYY= -0.4236 ZZZ= -1.0474 XYY= 12.8630 XXY= -10.3365 XXZ= -2.5580 XZZ= 8.0762 YZZ= -0.1061 YYZ= 0.6182 XYZ= 1.9327 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -610.4907 YYYY= -97.0316 ZZZZ= -74.7184 XXXY= 15.6299 XXXZ= 5.1961 YYYX= -6.0228 YYYZ= 0.9113 ZZZX= 0.5261 ZZZY= -2.2903 XXYY= -123.4931 XXZZ= -115.8458 YYZZ= -28.4880 XXYZ= -4.6636 YYXZ= -1.1924 ZZXY= -1.5972 N-N= 2.159880956844D+02 E-N=-6.857318281262D+03 KE= 2.688124603321D+03 B after Tr= 0.005667 -0.005942 0.012313 Rot= 1.000000 -0.000814 -0.000049 -0.000439 Ang= -0.11 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,2,B5,3,A4,4,D3,0 Br,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 Variables: B1=1.48122158 B2=1.32880178 B3=1.08478144 B4=1.08290828 B5=1.08571678 B6=2.00693567 B7=1.08577177 B8=1.0866875 A1=123.50596169 A2=121.62718667 A3=121.41929145 A4=120.15002343 A5=111.04702409 A6=112.9989837 A7=113.05986643 D1=1.55456003 D2=-178.34248406 D3=-179.28101313 D4=-115.73383848 D5=2.18027414 D6=128.64348523 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C3H5Br1\ESSELMAN\04-Aug -2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C3H5Br allyl bromide\\0,1\C, 0.0122690416,-0.0268588982,0.0266486516\C,0.0080674497,-0.012731751,1. 5077969038\C,1.1139503518,0.0016730202,2.2443630378\H,2.0990717444,0.0 289612077,1.7909956683\H,1.0718440487,-0.0149995308,3.3263239515\H,-0. 9660877112,-0.0283329247,1.9869203139\Br,-0.810161769,1.6479921905,-0. 7124536302\H,1.0124416234,-0.0622476237,-0.3944247127\H,-0.6056895217, -0.8159755414,-0.3932464035\\Version=ES64L-G16RevC.01\State=1-A\HF=-26 91.4884899\RMSD=5.505e-09\RMSF=7.070e-06\Dipole=0.3536865,-0.6714424,0 .3973439\Quadrupole=0.5417106,-0.7512484,0.2095377,-0.299507,0.0281952 ,0.0027206\PG=C01 [X(C3H5Br1)]\\@ The archive entry for this job was punched. GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 8 minutes 45.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 43.5 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 4 09:48:09 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/395479/Gau-240655.chk" -------------------- C3H5Br allyl bromide -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0122690416,-0.0268588982,0.0266486516 C,0,0.0080674497,-0.012731751,1.5077969038 C,0,1.1139503518,0.0016730202,2.2443630378 H,0,2.0990717444,0.0289612077,1.7909956683 H,0,1.0718440487,-0.0149995308,3.3263239515 H,0,-0.9660877112,-0.0283329247,1.9869203139 Br,0,-0.810161769,1.6479921905,-0.7124536302 H,0,1.0124416234,-0.0622476237,-0.3944247127 H,0,-0.6056895217,-0.8159755414,-0.3932464035 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4812 calculate D2E/DX2 analytically ! ! R2 R(1,7) 2.0069 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0858 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.0867 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3288 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0857 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0848 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0829 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 111.047 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 112.999 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 113.0599 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 105.1809 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 103.3367 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 110.5065 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 123.506 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 116.3391 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 120.15 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.6272 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 121.4193 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 116.9534 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -115.7338 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) 65.0724 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 2.1803 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,6) -177.0135 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,3) 128.6435 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) -50.5503 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 1.5546 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -178.3425 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,4) -179.281 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,5) 0.8219 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012269 -0.026859 0.026649 2 6 0 0.008067 -0.012732 1.507797 3 6 0 1.113950 0.001673 2.244363 4 1 0 2.099072 0.028961 1.790996 5 1 0 1.071844 -0.015000 3.326324 6 1 0 -0.966088 -0.028333 1.986920 7 35 0 -0.810162 1.647992 -0.712454 8 1 0 1.012442 -0.062248 -0.394425 9 1 0 -0.605690 -0.815976 -0.393246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481222 0.000000 3 C 2.476444 1.328802 0.000000 4 H 2.733273 2.110507 1.084781 0.000000 5 H 3.465645 2.106814 1.082908 1.847799 0.000000 6 H 2.190856 1.085717 2.096124 3.071949 2.438718 7 Br 2.006936 2.890850 3.892986 4.165592 4.755966 8 H 1.085772 2.151666 2.641513 2.442365 3.721523 9 H 1.086687 2.153106 3.253105 3.577788 4.158231 6 7 8 9 6 H 0.000000 7 Br 3.181352 0.000000 8 H 3.096213 2.519513 0.000000 9 H 2.532876 2.492958 1.785065 0.000000 Stoichiometry C3H5Br Framework group C1[X(C3H5Br)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610109 0.865063 -0.011702 2 6 0 -1.712315 0.002212 0.472702 3 6 0 -2.746764 -0.357933 -0.279577 4 1 0 -2.828906 -0.053041 -1.317384 5 1 0 -3.547922 -0.968861 0.117416 6 1 0 -1.648595 -0.326270 1.505572 7 35 0 1.131554 -0.131988 -0.028711 8 1 0 -0.753951 1.203541 -1.033291 9 1 0 -0.409909 1.708156 0.644045 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1036118 1.9317893 1.8735260 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 266 primitive gaussians, 174 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 215.9880956844 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 8.62D-05 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395479/Gau-240655.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=107559634. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2691.48848991 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 164 NOA= 29 NOB= 29 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.36382724D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=107512447. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 1.31D-14 3.33D-09 XBig12= 9.08D+01 5.11D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.31D-14 3.33D-09 XBig12= 1.31D+01 6.18D-01. 27 vectors produced by pass 2 Test12= 1.31D-14 3.33D-09 XBig12= 5.46D-01 9.57D-02. 27 vectors produced by pass 3 Test12= 1.31D-14 3.33D-09 XBig12= 5.38D-03 8.40D-03. 27 vectors produced by pass 4 Test12= 1.31D-14 3.33D-09 XBig12= 1.18D-05 5.39D-04. 18 vectors produced by pass 5 Test12= 1.31D-14 3.33D-09 XBig12= 1.38D-08 1.56D-05. 8 vectors produced by pass 6 Test12= 1.31D-14 3.33D-09 XBig12= 2.66D-11 7.29D-07. 3 vectors produced by pass 7 Test12= 1.31D-14 3.33D-09 XBig12= 5.91D-14 3.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 164 with 30 vectors. Isotropic polarizability for W= 0.000000 61.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.80586 -62.46024 -56.28006 -56.27614 -56.27607 Alpha occ. eigenvalues -- -10.23719 -10.19650 -10.18552 -8.67885 -6.50993 Alpha occ. eigenvalues -- -6.49738 -6.49714 -2.62011 -2.61662 -2.61643 Alpha occ. eigenvalues -- -2.60646 -2.60646 -0.83507 -0.77069 -0.68096 Alpha occ. eigenvalues -- -0.58096 -0.49971 -0.46123 -0.42984 -0.39059 Alpha occ. eigenvalues -- -0.37992 -0.29276 -0.28094 -0.27637 Alpha virt. eigenvalues -- -0.04947 -0.00629 0.01320 0.02279 0.02536 Alpha virt. eigenvalues -- 0.04989 0.05390 0.06238 0.06619 0.06988 Alpha virt. eigenvalues -- 0.07718 0.09311 0.09912 0.10573 0.12274 Alpha virt. eigenvalues -- 0.12928 0.15701 0.16853 0.17502 0.18857 Alpha virt. eigenvalues -- 0.20095 0.21860 0.25023 0.29114 0.31621 Alpha virt. eigenvalues -- 0.33235 0.34309 0.35428 0.37439 0.38693 Alpha virt. eigenvalues -- 0.40110 0.42414 0.43172 0.44040 0.45291 Alpha virt. eigenvalues -- 0.48859 0.50424 0.53477 0.55044 0.57395 Alpha virt. eigenvalues -- 0.59344 0.59475 0.64707 0.66032 0.67093 Alpha virt. eigenvalues -- 0.68440 0.71846 0.72543 0.74423 0.76718 Alpha virt. eigenvalues -- 0.79069 0.79954 0.83342 0.87460 0.94145 Alpha virt. eigenvalues -- 1.02670 1.04870 1.07931 1.14074 1.20448 Alpha virt. eigenvalues -- 1.24386 1.25826 1.29739 1.34903 1.40771 Alpha virt. eigenvalues -- 1.44438 1.62163 1.70235 1.70950 1.78278 Alpha virt. eigenvalues -- 1.81465 1.84797 1.85273 1.87423 1.91886 Alpha virt. eigenvalues -- 1.95755 1.96532 2.01914 2.06777 2.08127 Alpha virt. eigenvalues -- 2.12680 2.15295 2.18452 2.21581 2.28241 Alpha virt. eigenvalues -- 2.30481 2.35127 2.43649 2.50189 2.63318 Alpha virt. eigenvalues -- 2.74149 2.75027 2.76974 2.82469 2.87678 Alpha virt. eigenvalues -- 2.88677 3.00555 3.08926 3.11221 3.14640 Alpha virt. eigenvalues -- 3.20676 3.22431 3.26078 3.35088 3.39186 Alpha virt. eigenvalues -- 3.44898 3.50406 3.54878 3.58362 3.60738 Alpha virt. eigenvalues -- 3.66035 3.77190 3.77992 3.85459 4.11976 Alpha virt. eigenvalues -- 4.22540 4.40846 4.88536 6.21346 6.21916 Alpha virt. eigenvalues -- 6.27013 6.29232 6.33820 6.76015 7.56919 Alpha virt. eigenvalues -- 7.58066 7.71659 23.74276 23.88639 24.11683 Alpha virt. eigenvalues -- 47.98366 289.77803 289.78919 289.960091020.78797 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.986214 0.297931 0.004040 -0.004301 0.014168 -0.036125 2 C 0.297931 4.862149 0.572203 -0.049141 -0.030207 0.390314 3 C 0.004040 0.572203 4.905243 0.411535 0.395625 -0.029882 4 H -0.004301 -0.049141 0.411535 0.573707 -0.037912 0.007067 5 H 0.014168 -0.030207 0.395625 -0.037912 0.567743 -0.008850 6 H -0.036125 0.390314 -0.029882 0.007067 -0.008850 0.578419 7 Br 0.222240 -0.042726 0.006277 0.001282 -0.001275 0.003005 8 H 0.428428 -0.085698 0.018255 0.005243 -0.000040 0.006545 9 H 0.427418 -0.034949 -0.007015 0.000156 -0.000432 -0.005056 7 8 9 1 C 0.222240 0.428428 0.427418 2 C -0.042726 -0.085698 -0.034949 3 C 0.006277 0.018255 -0.007015 4 H 0.001282 0.005243 0.000156 5 H -0.001275 -0.000040 -0.000432 6 H 0.003005 0.006545 -0.005056 7 Br 34.985034 -0.031868 -0.056148 8 H -0.031868 0.558629 -0.037231 9 H -0.056148 -0.037231 0.557110 Mulliken charges: 1 1 C -0.340014 2 C 0.120125 3 C -0.276280 4 H 0.092364 5 H 0.101180 6 H 0.094562 7 Br -0.085820 8 H 0.137736 9 H 0.156147 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046130 2 C 0.214687 3 C -0.082737 7 Br -0.085820 APT charges: 1 1 C 0.393966 2 C -0.051864 3 C -0.086353 4 H 0.034933 5 H 0.048633 6 H 0.033012 7 Br -0.333415 8 H -0.017171 9 H -0.021740 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355055 2 C -0.018852 3 C -0.002787 7 Br -0.333415 Electronic spatial extent (au): = 627.4920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9943 Y= 0.8725 Z= 0.0469 Tot= 2.1773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7974 YY= -37.5827 ZZ= -36.7753 XY= 0.3552 XZ= 0.5147 YZ= -0.6139 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2544 YY= -0.5309 ZZ= 0.2765 XY= 0.3552 XZ= 0.5147 YZ= -0.6139 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.3285 YYY= -0.4237 ZZZ= -1.0474 XYY= 12.8630 XXY= -10.3365 XXZ= -2.5580 XZZ= 8.0762 YZZ= -0.1061 YYZ= 0.6182 XYZ= 1.9327 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -610.4907 YYYY= -97.0316 ZZZZ= -74.7184 XXXY= 15.6299 XXXZ= 5.1962 YYYX= -6.0228 YYYZ= 0.9113 ZZZX= 0.5261 ZZZY= -2.2903 XXYY= -123.4931 XXZZ= -115.8458 YYZZ= -28.4880 XXYZ= -4.6636 YYXZ= -1.1924 ZZXY= -1.5972 N-N= 2.159880956844D+02 E-N=-6.857318271611D+03 KE= 2.688124600003D+03 Exact polarizability: 84.886 1.659 49.268 4.676 0.657 50.190 Approx polarizability: 121.287 -0.912 74.414 10.644 2.488 76.639 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.6436 -1.4085 0.0066 0.0068 0.0108 2.6411 Low frequencies --- 109.4496 247.4031 387.1535 Diagonal vibrational polarizability: 8.0316212 1.8792783 0.6737206 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 109.4494 247.4031 387.1535 Red. masses -- 3.1319 2.6309 2.3562 Frc consts -- 0.0221 0.0949 0.2081 IR Inten -- 0.1599 6.7565 0.8599 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.15 0.12 0.08 0.11 -0.09 -0.03 0.18 0.04 2 6 0.02 0.16 0.08 0.23 -0.08 -0.10 -0.06 0.09 -0.16 3 6 0.25 -0.16 -0.08 0.10 0.01 0.06 -0.15 -0.12 0.04 4 1 0.45 -0.40 -0.17 -0.22 0.32 0.18 -0.52 -0.20 0.05 5 1 0.25 -0.21 -0.14 0.30 -0.24 0.08 0.10 -0.28 0.31 6 1 -0.16 0.38 0.16 0.55 -0.40 -0.22 0.05 0.02 -0.18 7 35 -0.06 -0.02 -0.02 -0.07 -0.00 0.02 0.04 -0.02 0.00 8 1 0.04 0.22 0.15 0.05 0.12 -0.08 0.14 0.47 0.11 9 1 0.13 0.09 0.17 0.03 0.10 -0.06 0.02 -0.05 0.32 4 5 6 A A A Frequencies -- 524.2351 697.7956 877.9225 Red. masses -- 2.2813 1.8559 1.3582 Frc consts -- 0.3694 0.5324 0.6168 IR Inten -- 16.5945 42.3873 2.9854 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.15 0.04 -0.16 0.12 -0.03 -0.04 -0.08 -0.13 2 6 0.06 -0.03 -0.11 0.11 -0.13 -0.04 -0.03 0.05 0.03 3 6 -0.04 -0.01 0.02 0.03 0.03 0.02 0.01 -0.00 0.04 4 1 -0.03 -0.45 -0.11 0.30 -0.29 -0.10 0.23 0.14 0.06 5 1 -0.18 0.39 0.35 -0.32 0.58 0.16 -0.02 -0.14 -0.24 6 1 -0.16 0.28 0.00 -0.01 0.25 0.09 0.23 0.07 0.02 7 35 -0.04 0.03 -0.00 0.01 -0.01 0.00 0.00 0.00 0.01 8 1 0.30 0.15 0.13 -0.18 0.27 0.02 -0.09 0.56 0.08 9 1 0.09 -0.27 0.25 -0.25 -0.03 0.18 0.23 -0.51 0.33 7 8 9 A A A Frequencies -- 950.4280 962.5346 1019.8104 Red. masses -- 2.0202 1.3337 1.1109 Frc consts -- 1.0752 0.7280 0.6807 IR Inten -- 8.0170 43.8295 10.9919 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.15 -0.04 0.01 0.00 -0.01 -0.01 -0.00 0.00 2 6 -0.06 -0.10 0.06 -0.03 0.03 0.02 0.05 -0.07 -0.04 3 6 -0.14 -0.07 0.04 0.07 -0.14 -0.04 -0.01 0.02 0.02 4 1 0.47 0.05 0.02 -0.32 0.63 0.22 -0.11 0.36 0.13 5 1 -0.47 -0.02 -0.53 -0.36 0.52 0.12 0.15 -0.33 -0.17 6 1 0.13 -0.03 0.07 -0.01 0.07 0.03 -0.33 0.68 0.22 7 35 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 8 1 0.27 0.09 -0.08 0.04 0.03 -0.01 0.15 -0.03 -0.02 9 1 0.08 0.23 -0.11 0.03 -0.02 0.01 -0.15 -0.01 0.06 10 11 12 A A A Frequencies -- 1089.6395 1215.0715 1228.4955 Red. masses -- 1.2808 1.4698 1.2139 Frc consts -- 0.8960 1.2785 1.0794 IR Inten -- 2.5038 13.4725 38.0027 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 -0.05 -0.08 -0.02 0.10 -0.08 0.03 -0.02 2 6 -0.00 -0.09 0.06 0.07 0.04 -0.11 -0.02 -0.06 0.06 3 6 -0.01 0.02 -0.05 -0.05 -0.03 0.03 0.02 0.03 -0.03 4 1 -0.28 -0.07 -0.05 0.18 0.06 0.03 -0.09 -0.08 -0.04 5 1 0.10 -0.01 0.13 -0.19 0.01 -0.19 0.10 0.05 0.16 6 1 -0.44 -0.02 0.11 0.23 0.21 -0.07 -0.01 -0.06 0.06 7 35 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 1 -0.51 0.19 0.05 -0.18 -0.33 0.02 0.82 -0.07 -0.17 9 1 0.58 -0.02 -0.13 0.76 -0.04 -0.16 0.44 -0.15 0.03 13 14 15 A A A Frequencies -- 1330.0144 1450.4301 1487.5131 Red. masses -- 1.2649 1.1540 1.1532 Frc consts -- 1.3183 1.4304 1.5035 IR Inten -- 0.5744 5.7775 7.1386 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.01 -0.03 0.03 -0.05 -0.08 0.03 2 6 0.01 -0.03 0.09 -0.09 -0.05 -0.03 0.05 0.02 0.00 3 6 -0.04 0.01 -0.11 -0.01 0.00 -0.03 0.02 0.00 0.02 4 1 -0.41 -0.19 -0.15 0.46 0.27 0.03 -0.23 -0.13 -0.00 5 1 -0.02 -0.00 -0.06 0.29 -0.01 0.54 -0.15 0.01 -0.29 6 1 0.73 0.40 0.19 0.23 0.16 0.01 -0.12 -0.05 -0.01 7 35 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 8 1 -0.09 0.00 0.04 0.00 0.28 0.11 0.22 0.57 0.20 9 1 -0.05 0.04 -0.01 0.06 0.23 -0.30 0.01 0.34 -0.51 16 17 18 A A A Frequencies -- 1693.4238 3097.2490 3132.2654 Red. masses -- 4.2360 1.0567 1.0588 Frc consts -- 7.1570 5.9724 6.1206 IR Inten -- 1.9835 6.1149 5.5582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 0.01 0.07 -0.01 0.00 0.00 0.00 2 6 0.33 0.14 0.17 -0.00 -0.00 0.00 0.00 0.01 -0.01 3 6 -0.29 -0.10 -0.19 0.00 0.00 0.00 -0.05 -0.01 -0.05 4 1 0.39 0.29 -0.17 -0.00 0.01 -0.03 0.05 -0.22 0.73 5 1 0.01 -0.16 0.43 -0.01 -0.01 0.01 0.45 0.35 -0.24 6 1 -0.32 -0.25 0.13 0.00 0.00 -0.02 0.01 -0.05 0.15 7 35 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 1 0.14 0.09 0.01 0.08 -0.18 0.60 -0.00 0.01 -0.02 9 1 -0.13 -0.05 0.03 -0.16 -0.59 -0.48 -0.01 -0.05 -0.04 19 20 21 A A A Frequencies -- 3146.9568 3166.4638 3218.6149 Red. masses -- 1.0950 1.1077 1.1157 Frc consts -- 6.3892 6.5439 6.8098 IR Inten -- 1.3593 2.4307 8.2506 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.04 -0.02 -0.02 -0.08 0.00 0.00 0.00 2 6 -0.01 0.02 -0.07 -0.00 0.01 -0.04 0.00 -0.00 0.01 3 6 0.01 -0.00 0.02 -0.00 -0.00 0.01 -0.05 -0.05 0.07 4 1 -0.02 0.06 -0.20 -0.00 0.02 -0.07 -0.05 0.16 -0.57 5 1 -0.01 -0.01 0.00 0.05 0.04 -0.02 0.58 0.44 -0.28 6 1 0.05 -0.26 0.82 0.02 -0.14 0.42 -0.01 0.05 -0.15 7 35 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 8 1 -0.04 0.10 -0.32 0.08 -0.21 0.65 -0.00 0.01 -0.03 9 1 -0.06 -0.22 -0.17 0.11 0.43 0.33 -0.00 -0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 119.95746 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 94.471204 934.232960 963.285922 X 0.999874 0.014949 0.005361 Y -0.014447 0.996364 -0.083969 Z -0.006597 0.083881 0.996454 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.91683 0.09271 0.08992 Rotational constants (GHZ): 19.10361 1.93179 1.87353 Zero-point vibrational energy 185617.8 (Joules/Mol) 44.36372 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.47 355.96 557.03 754.26 1003.97 (Kelvin) 1263.13 1367.45 1384.87 1467.28 1567.75 1748.22 1767.53 1913.59 2086.85 2140.20 2436.46 4456.25 4506.63 4527.77 4555.84 4630.87 Zero-point correction= 0.070698 (Hartree/Particle) Thermal correction to Energy= 0.075640 Thermal correction to Enthalpy= 0.076584 Thermal correction to Gibbs Free Energy= 0.041514 Sum of electronic and zero-point Energies= -2691.417792 Sum of electronic and thermal Energies= -2691.412850 Sum of electronic and thermal Enthalpies= -2691.411906 Sum of electronic and thermal Free Energies= -2691.446976 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 47.465 15.950 73.811 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.260 Rotational 0.889 2.981 25.944 Vibrational 45.687 9.988 7.606 Vibration 1 0.606 1.942 3.279 Vibration 2 0.661 1.767 1.749 Vibration 3 0.756 1.498 1.011 Vibration 4 0.879 1.196 0.600 Q Log10(Q) Ln(Q) Total Bot 0.803398D-19 -19.095069 -43.968022 Total V=0 0.265315D+14 13.423761 30.909352 Vib (Bot) 0.149051D-31 -31.826665 -73.283604 Vib (Bot) 1 0.187151D+01 0.272192 0.626744 Vib (Bot) 2 0.789847D+00 -0.102457 -0.235916 Vib (Bot) 3 0.464663D+00 -0.332862 -0.766444 Vib (Bot) 4 0.306706D+00 -0.513278 -1.181867 Vib (V=0) 0.492228D+01 0.692166 1.593771 Vib (V=0) 1 0.243715D+01 0.386882 0.890828 Vib (V=0) 2 0.143480D+01 0.156793 0.361028 Vib (V=0) 3 0.118258D+01 0.072829 0.167696 Vib (V=0) 4 0.108657D+01 0.036059 0.083029 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.516410D+08 7.712995 17.759827 Rotational 0.104376D+06 5.018601 11.555755 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008838 0.000018085 -0.000005068 2 6 0.000014349 -0.000009055 0.000016370 3 6 -0.000004431 -0.000001935 -0.000009068 4 1 -0.000001628 0.000001358 0.000003067 5 1 0.000000975 0.000001107 -0.000001360 6 1 -0.000001921 0.000000356 -0.000006611 7 35 0.000002329 -0.000010491 -0.000000594 8 1 -0.000000405 -0.000005669 0.000002401 9 1 -0.000000430 0.000006243 0.000000863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018085 RMS 0.000007075 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013594 RMS 0.000004722 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00355 0.01932 0.03079 0.04033 0.04586 Eigenvalues --- 0.06855 0.10527 0.11001 0.11260 0.12125 Eigenvalues --- 0.13952 0.16347 0.16609 0.18634 0.32134 Eigenvalues --- 0.34486 0.35074 0.35284 0.35464 0.35925 Eigenvalues --- 0.61917 Angle between quadratic step and forces= 68.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016847 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79910 0.00000 0.00000 0.00002 0.00002 2.79912 R2 3.79256 -0.00001 0.00000 -0.00010 -0.00010 3.79246 R3 2.05181 -0.00000 0.00000 0.00000 0.00000 2.05181 R4 2.05354 -0.00000 0.00000 -0.00001 -0.00001 2.05353 R5 2.51107 -0.00001 0.00000 -0.00002 -0.00002 2.51105 R6 2.05171 -0.00000 0.00000 -0.00000 -0.00000 2.05171 R7 2.04994 -0.00000 0.00000 -0.00001 -0.00001 2.04993 R8 2.04640 -0.00000 0.00000 -0.00000 -0.00000 2.04640 A1 1.93814 0.00001 0.00000 0.00009 0.00009 1.93823 A2 1.97220 -0.00000 0.00000 -0.00003 -0.00003 1.97218 A3 1.97327 -0.00000 0.00000 -0.00004 -0.00004 1.97323 A4 1.83575 0.00000 0.00000 0.00006 0.00006 1.83581 A5 1.80357 -0.00001 0.00000 -0.00004 -0.00004 1.80352 A6 1.92870 0.00000 0.00000 -0.00003 -0.00003 1.92867 A7 2.15559 0.00000 0.00000 0.00002 0.00002 2.15560 A8 2.03050 -0.00001 0.00000 -0.00006 -0.00006 2.03044 A9 2.09701 0.00001 0.00000 0.00005 0.00005 2.09706 A10 2.12279 0.00000 0.00000 0.00002 0.00002 2.12281 A11 2.11917 -0.00000 0.00000 0.00000 0.00000 2.11917 A12 2.04122 -0.00000 0.00000 -0.00002 -0.00002 2.04120 D1 -2.01994 -0.00000 0.00000 0.00028 0.00028 -2.01966 D2 1.13573 -0.00000 0.00000 0.00022 0.00022 1.13595 D3 0.03805 0.00001 0.00000 0.00040 0.00040 0.03845 D4 -3.08947 0.00000 0.00000 0.00034 0.00034 -3.08912 D5 2.24525 0.00000 0.00000 0.00030 0.00030 2.24555 D6 -0.88227 -0.00000 0.00000 0.00024 0.00024 -0.88203 D7 0.02713 0.00000 0.00000 0.00000 0.00000 0.02714 D8 -3.11266 -0.00000 0.00000 -0.00006 -0.00006 -3.11272 D9 -3.12904 0.00000 0.00000 0.00006 0.00006 -3.12898 D10 0.01435 -0.00000 0.00000 0.00000 0.00000 0.01435 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000449 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-3.665200D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4812 -DE/DX = 0.0 ! ! R2 R(1,7) 2.0069 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0858 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0867 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3288 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0857 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0848 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0829 -DE/DX = 0.0 ! ! A1 A(2,1,7) 111.047 -DE/DX = 0.0 ! ! A2 A(2,1,8) 112.999 -DE/DX = 0.0 ! ! A3 A(2,1,9) 113.0599 -DE/DX = 0.0 ! ! A4 A(7,1,8) 105.1809 -DE/DX = 0.0 ! ! A5 A(7,1,9) 103.3367 -DE/DX = 0.0 ! ! A6 A(8,1,9) 110.5065 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.506 -DE/DX = 0.0 ! ! A8 A(1,2,6) 116.3391 -DE/DX = 0.0 ! ! A9 A(3,2,6) 120.15 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.6272 -DE/DX = 0.0 ! ! A11 A(2,3,5) 121.4193 -DE/DX = 0.0 ! ! A12 A(4,3,5) 116.9534 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -115.7338 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 65.0724 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 2.1803 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) -177.0135 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) 128.6435 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -50.5503 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 1.5546 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -178.3425 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) -179.281 -DE/DX = 0.0 ! ! D10 D(6,2,3,5) 0.8219 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.856627D+00 0.217733D+01 0.726278D+01 x 0.353686D+00 0.898981D+00 0.299868D+01 y -0.671442D+00 -0.170663D+01 -0.569272D+01 z 0.397343D+00 0.100995D+01 0.336882D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.614479D+02 0.910564D+01 0.101314D+02 aniso 0.362184D+02 0.536701D+01 0.597161D+01 xx 0.604905D+02 0.896376D+01 0.997353D+01 yx -0.779991D+01 -0.115583D+01 -0.128603D+01 yy 0.555600D+02 0.823315D+01 0.916061D+01 zx 0.146941D+02 0.217745D+01 0.242274D+01 zy -0.109215D+02 -0.161840D+01 -0.180072D+01 zz 0.682932D+02 0.101200D+02 0.112600D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01152820 0.01514414 0.07271497 6 -1.16828564 2.22276639 1.34680074 6 0.10948379 3.79158375 2.83394469 1 2.11943340 3.56154097 3.16475609 1 -0.81196895 5.35831626 3.77417194 1 -3.17513857 2.50835672 1.02981097 35 -0.10831491 0.41344613 -3.69762850 1 1.97216972 -0.22950864 0.53641433 1 -1.04536723 -1.73033062 0.39135030 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.856627D+00 0.217733D+01 0.726278D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.856627D+00 0.217733D+01 0.726278D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.614479D+02 0.910564D+01 0.101314D+02 aniso 0.362184D+02 0.536701D+01 0.597161D+01 xx 0.498054D+02 0.738040D+01 0.821181D+01 yx 0.202110D+01 0.299496D+00 0.333234D+00 yy 0.567798D+02 0.841390D+01 0.936173D+01 zx 0.291251D+01 0.431590D+00 0.480209D+00 zy 0.145947D+02 0.216271D+01 0.240633D+01 zz 0.777584D+02 0.115226D+02 0.128206D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C3H5Br1\ESSELMAN\04-Aug -2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C3H5Br allyl bromide\\0,1\C,0.0122690416,-0.0268588982,0 .0266486516\C,0.0080674497,-0.012731751,1.5077969038\C,1.1139503518,0. 0016730202,2.2443630378\H,2.0990717444,0.0289612077,1.7909956683\H,1.0 718440487,-0.0149995308,3.3263239515\H,-0.9660877112,-0.0283329247,1.9 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00000192,-0.00000036,0.00000661,-0.00000233,0.00001049,0.00000059,0.00 000040,0.00000567,-0.00000240,0.00000043,-0.00000624,-0.00000086\\\@ The archive entry for this job was punched. WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 6 minutes 50.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 26.4 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 4 09:48:36 2026.