Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/236685/Gau-2753874.inp" -scrdir="/scratch/webmo-1704971/236685/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2753875. 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 9-Mar-2025 ****************************************** ------------------------------- #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; -------------------------------- C2H5OCl 2-chloroethanol isomer B -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 2 B4 1 A3 3 D2 0 H 2 B5 1 A4 3 D3 0 Cl 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 1.51557 B2 1.4263 B3 0.9627 B4 1.09515 B5 1.09515 B6 1.81132 B7 1.0871 B8 1.0871 A1 106.02941 A2 109.12303 A3 109.80604 A4 109.80604 A5 110.13743 A6 111.28561 A7 111.28561 D1 -180. D2 120.40882 D3 -120.40882 D4 60. D5 178.63266 D6 -58.63266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5156 estimate D2E/DX2 ! ! R2 R(1,7) 1.8113 estimate D2E/DX2 ! ! R3 R(1,8) 1.0871 estimate D2E/DX2 ! ! R4 R(1,9) 1.0871 estimate D2E/DX2 ! ! R5 R(2,3) 1.4263 estimate D2E/DX2 ! ! R6 R(2,5) 1.0951 estimate D2E/DX2 ! ! R7 R(2,6) 1.0951 estimate D2E/DX2 ! ! R8 R(3,4) 0.9627 estimate D2E/DX2 ! ! A1 A(2,1,7) 110.1374 estimate D2E/DX2 ! ! A2 A(2,1,8) 111.2856 estimate D2E/DX2 ! ! A3 A(2,1,9) 111.2856 estimate D2E/DX2 ! ! A4 A(7,1,8) 107.1114 estimate D2E/DX2 ! ! A5 A(7,1,9) 107.1114 estimate D2E/DX2 ! ! A6 A(8,1,9) 109.7372 estimate D2E/DX2 ! ! A7 A(1,2,3) 106.0294 estimate D2E/DX2 ! ! A8 A(1,2,5) 109.806 estimate D2E/DX2 ! ! A9 A(1,2,6) 109.806 estimate D2E/DX2 ! ! A10 A(3,2,5) 111.355 estimate D2E/DX2 ! ! A11 A(3,2,6) 111.355 estimate D2E/DX2 ! ! A12 A(5,2,6) 108.4695 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.123 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 60.0 estimate D2E/DX2 ! ! D2 D(7,1,2,5) -179.5912 estimate D2E/DX2 ! ! D3 D(7,1,2,6) -60.4088 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 178.6327 estimate D2E/DX2 ! ! D5 D(8,1,2,5) -60.9585 estimate D2E/DX2 ! ! D6 D(8,1,2,6) 58.2238 estimate D2E/DX2 ! ! D7 D(9,1,2,3) -58.6327 estimate D2E/DX2 ! ! D8 D(9,1,2,5) 61.7762 estimate D2E/DX2 ! ! D9 D(9,1,2,6) -179.0415 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(5,2,3,4) 60.6025 estimate D2E/DX2 ! ! D12 D(6,2,3,4) -60.6025 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= 43 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 1.515572 3 8 0 1.370848 0.000000 1.909418 4 1 0 1.422802 0.000000 2.870719 5 1 0 -0.521536 0.888624 1.886649 6 1 0 -0.521536 -0.888624 1.886649 7 17 0 0.850295 -1.472754 -0.623588 8 1 0 -1.012649 -0.024171 -0.394635 9 1 0 0.527257 0.864894 -0.394635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515572 0.000000 3 O 2.350553 1.426302 0.000000 4 H 3.203966 1.964889 0.962704 0.000000 5 H 2.149674 1.095149 2.090763 2.353402 0.000000 6 H 2.149674 1.095149 2.090763 2.353402 1.777248 7 Cl 1.811317 2.732766 2.975920 3.834964 3.709355 8 H 1.087096 2.162159 3.315162 4.073640 2.505722 9 H 1.087096 2.162159 2.601604 3.494650 2.510933 6 7 8 9 6 H 0.000000 7 Cl 2.919661 0.000000 8 H 2.488519 2.370943 0.000000 9 H 3.062523 2.370943 1.778130 0.000000 Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] 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 -0.104349 0.905304 -0.288149 2 6 0 1.206978 0.473261 0.336926 3 8 0 1.522146 -0.791044 -0.243195 4 1 0 2.352928 -1.108743 0.125136 5 1 0 1.983004 1.215401 0.121603 6 1 0 1.092571 0.396132 1.423348 7 17 0 -1.397655 -0.310405 0.072794 8 1 0 -0.438998 1.857668 0.115323 9 1 0 -0.022321 0.973401 -1.370005 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4846763 3.5871099 3.0347303 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 163.9822592736 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= 146 RedAO= T EigKep= 1.06D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=59445484. 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) = -614.719062645 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0028 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53439 -19.13712 -10.23881 -10.23413 -9.44851 Alpha occ. eigenvalues -- -7.21317 -7.20339 -7.20309 -1.03874 -0.85326 Alpha occ. eigenvalues -- -0.74170 -0.62352 -0.54443 -0.49077 -0.43764 Alpha occ. eigenvalues -- -0.43309 -0.39715 -0.36368 -0.30106 -0.29691 Alpha occ. eigenvalues -- -0.28974 Alpha virt. eigenvalues -- -0.00830 -0.00121 0.02487 0.02884 0.03686 Alpha virt. eigenvalues -- 0.06071 0.07715 0.08378 0.09490 0.10066 Alpha virt. eigenvalues -- 0.11308 0.12078 0.15113 0.16203 0.16716 Alpha virt. eigenvalues -- 0.18275 0.19698 0.20331 0.21358 0.23043 Alpha virt. eigenvalues -- 0.23648 0.24992 0.28875 0.32478 0.37953 Alpha virt. eigenvalues -- 0.39081 0.40156 0.41899 0.45675 0.46188 Alpha virt. eigenvalues -- 0.47815 0.48433 0.49993 0.50691 0.51917 Alpha virt. eigenvalues -- 0.56527 0.57280 0.58496 0.61911 0.63518 Alpha virt. eigenvalues -- 0.66774 0.67951 0.72947 0.78352 0.80662 Alpha virt. eigenvalues -- 0.84703 0.90075 0.92615 0.98538 1.02509 Alpha virt. eigenvalues -- 1.03133 1.06620 1.09899 1.16291 1.19722 Alpha virt. eigenvalues -- 1.20861 1.26694 1.29931 1.31495 1.35112 Alpha virt. eigenvalues -- 1.47698 1.52465 1.55916 1.63826 1.73344 Alpha virt. eigenvalues -- 1.74921 1.77573 1.88244 1.98677 2.05848 Alpha virt. eigenvalues -- 2.07651 2.13307 2.18092 2.22471 2.25538 Alpha virt. eigenvalues -- 2.26343 2.29423 2.36438 2.37107 2.38930 Alpha virt. eigenvalues -- 2.39611 2.43353 2.43672 2.46324 2.52931 Alpha virt. eigenvalues -- 2.54846 2.61154 2.64270 2.70978 2.76938 Alpha virt. eigenvalues -- 2.77435 2.79849 2.95899 3.13704 3.20835 Alpha virt. eigenvalues -- 3.24287 3.30607 3.35721 3.39605 3.42266 Alpha virt. eigenvalues -- 3.45762 3.48977 3.53263 3.55516 3.73226 Alpha virt. eigenvalues -- 3.88952 4.17832 4.19051 4.42023 5.00817 Alpha virt. eigenvalues -- 5.36495 5.77753 6.86937 6.97327 7.00740 Alpha virt. eigenvalues -- 7.15471 7.30791 9.77368 23.82629 23.92852 Alpha virt. eigenvalues -- 25.91627 25.98758 26.94913 49.93283 215.76592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.141886 0.231922 -0.108606 0.015868 -0.049903 -0.055756 2 C 0.231922 4.891542 0.246088 -0.011502 0.421962 0.438292 3 O -0.108606 0.246088 8.133108 0.245889 -0.045807 -0.040353 4 H 0.015868 -0.011502 0.245889 0.497057 -0.005618 -0.008211 5 H -0.049903 0.421962 -0.045807 -0.005618 0.623727 -0.056733 6 H -0.055756 0.438292 -0.040353 -0.008211 -0.056733 0.606300 7 Cl 0.247040 -0.016341 -0.030065 -0.004074 0.008959 -0.003030 8 H 0.419733 -0.055278 0.006834 -0.000965 0.000111 -0.004628 9 H 0.415095 -0.049189 -0.001523 0.000086 -0.005255 0.007979 7 8 9 1 C 0.247040 0.419733 0.415095 2 C -0.016341 -0.055278 -0.049189 3 O -0.030065 0.006834 -0.001523 4 H -0.004074 -0.000965 0.000086 5 H 0.008959 0.000111 -0.005255 6 H -0.003030 -0.004628 0.007979 7 Cl 16.922886 -0.048522 -0.042996 8 H -0.048522 0.578930 -0.040321 9 H -0.042996 -0.040321 0.562201 Mulliken charges: 1 1 C -0.257277 2 C -0.097495 3 O -0.405566 4 H 0.271470 5 H 0.108556 6 H 0.116140 7 Cl -0.033857 8 H 0.144106 9 H 0.153923 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040751 2 C 0.127201 3 O -0.134096 7 Cl -0.033857 Electronic spatial extent (au): = 415.4774 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5984 Y= 1.9150 Z= 0.7740 Tot= 3.3193 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.0719 YY= -30.5278 ZZ= -32.0635 XY= -0.7250 XZ= 2.2095 YZ= -1.3004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4825 YY= 0.0266 ZZ= -1.5091 XY= -0.7250 XZ= 2.2095 YZ= -1.3004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.5799 YYY= -1.8618 ZZZ= -0.7874 XYY= 2.2139 XXY= -7.9316 XXZ= 4.3318 XZZ= 0.7933 YZZ= 0.1011 YYZ= 0.8218 XYZ= -1.4370 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -308.8236 YYYY= -120.2090 ZZZZ= -58.7014 XXXY= -16.0338 XXXZ= 5.2582 YYYX= -8.0671 YYYZ= 0.2050 ZZZX= 1.3199 ZZZY= -1.7494 XXYY= -66.7159 XXZZ= -71.9947 YYZZ= -31.5555 XXYZ= -4.4871 YYXZ= 0.0396 ZZXY= -0.9933 N-N= 1.639822592736D+02 E-N=-1.783803325469D+03 KE= 6.130125805288D+02 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 -0.003359255 0.000145354 0.003982225 2 6 0.008169204 -0.003653098 -0.005043794 3 8 -0.003689106 0.003224873 0.005725819 4 1 0.000304230 -0.000360875 0.000119723 5 1 -0.000793767 0.002228941 -0.001440554 6 1 0.000262346 -0.000402898 0.000380591 7 17 -0.001623118 -0.000447945 -0.003494968 8 1 -0.000629760 -0.000295250 -0.000297271 9 1 0.001359225 -0.000439102 0.000068229 ------------------------------------------------------------------- Cartesian Forces: Max 0.008169204 RMS 0.002824710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012716754 RMS 0.003298158 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00560 0.01344 0.05642 0.05800 0.05807 Eigenvalues --- 0.06082 0.10830 0.13466 0.16000 0.16000 Eigenvalues --- 0.16000 0.21963 0.22320 0.25245 0.30797 Eigenvalues --- 0.34224 0.34224 0.35150 0.35150 0.41525 Eigenvalues --- 0.54896 RFO step: Lambda=-2.55672436D-03 EMin= 5.59958880D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07475700 RMS(Int)= 0.00275884 Iteration 2 RMS(Cart)= 0.00283953 RMS(Int)= 0.00031724 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00031724 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86402 -0.00026 0.00000 -0.00083 -0.00083 2.86318 R2 3.42289 0.00081 0.00000 0.00316 0.00316 3.42605 R3 2.05431 0.00070 0.00000 0.00198 0.00198 2.05629 R4 2.05431 0.00029 0.00000 0.00081 0.00081 2.05512 R5 2.69532 -0.00164 0.00000 -0.00392 -0.00392 2.69140 R6 2.06953 0.00170 0.00000 0.00493 0.00493 2.07446 R7 2.06953 0.00033 0.00000 0.00096 0.00096 2.07049 R8 1.81925 0.00014 0.00000 0.00025 0.00025 1.81949 A1 1.92226 0.00839 0.00000 0.03810 0.03807 1.96033 A2 1.94230 -0.00147 0.00000 -0.01041 -0.01037 1.93193 A3 1.94230 -0.00128 0.00000 -0.00343 -0.00356 1.93874 A4 1.86945 -0.00388 0.00000 -0.02230 -0.02217 1.84728 A5 1.86945 -0.00258 0.00000 -0.00278 -0.00298 1.86647 A6 1.91528 0.00072 0.00000 0.00056 0.00051 1.91579 A7 1.85056 0.01272 0.00000 0.06057 0.06035 1.91092 A8 1.91648 -0.00553 0.00000 -0.03861 -0.03829 1.87818 A9 1.91648 -0.00198 0.00000 0.00158 0.00072 1.91720 A10 1.94351 -0.00413 0.00000 -0.02590 -0.02519 1.91832 A11 1.94351 -0.00312 0.00000 0.00428 0.00335 1.94686 A12 1.89315 0.00200 0.00000 -0.00189 -0.00214 1.89101 A13 1.90456 0.00054 0.00000 0.00333 0.00333 1.90789 D1 1.04720 0.00245 0.00000 0.12912 0.12958 1.17678 D2 -3.13446 0.00195 0.00000 0.11267 0.11251 -3.02195 D3 -1.05433 -0.00021 0.00000 0.08764 0.08760 -0.96674 D4 3.11773 0.00210 0.00000 0.11934 0.11967 -3.04579 D5 -1.06393 0.00160 0.00000 0.10289 0.10259 -0.96133 D6 1.01620 -0.00056 0.00000 0.07786 0.07768 1.09388 D7 -1.02333 0.00106 0.00000 0.11019 0.11053 -0.91280 D8 1.07820 0.00057 0.00000 0.09375 0.09346 1.17166 D9 -3.12486 -0.00160 0.00000 0.06871 0.06855 -3.05632 D10 3.14159 -0.00141 0.00000 -0.00876 -0.00914 3.13245 D11 1.05771 -0.00022 0.00000 0.01507 0.01517 1.07288 D12 -1.05771 0.00225 0.00000 0.03249 0.03277 -1.02494 Item Value Threshold Converged? Maximum Force 0.012717 0.000450 NO RMS Force 0.003298 0.000300 NO Maximum Displacement 0.193653 0.001800 NO RMS Displacement 0.074472 0.001200 NO Predicted change in Energy=-1.418255D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011350 -0.008834 -0.004605 2 6 0 0.031669 -0.023299 1.510322 3 8 0 1.377567 0.061920 1.968270 4 1 0 1.387031 0.060819 2.931057 5 1 0 -0.537605 0.848358 1.858471 6 1 0 -0.462748 -0.928335 1.880358 7 17 0 0.747818 -1.504340 -0.717345 8 1 0 -1.011241 0.024250 -0.375106 9 1 0 0.571639 0.837430 -0.395270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515132 0.000000 3 O 2.400790 1.424227 0.000000 4 H 3.242755 1.965343 0.962834 0.000000 5 H 2.123013 1.097755 2.073265 2.339846 0.000000 6 H 2.150194 1.095657 2.091672 2.346076 1.778404 7 Cl 1.812988 2.769269 3.172110 4.021089 3.717840 8 H 1.088144 2.155170 3.346526 4.084576 2.427416 9 H 1.087522 2.159561 2.614815 3.511757 2.511950 6 7 8 9 6 H 0.000000 7 Cl 2.923237 0.000000 8 H 2.509059 2.355421 0.000000 9 H 3.060451 2.370371 1.779657 0.000000 Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] 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 -0.121175 0.857059 -0.297833 2 6 0 1.188003 0.459287 0.352901 3 8 0 1.671928 -0.738544 -0.246632 4 1 0 2.507845 -0.984502 0.163000 5 1 0 1.902899 1.275663 0.187012 6 1 0 1.045499 0.339734 1.432653 7 17 0 -1.455828 -0.314057 0.068383 8 1 0 -0.460052 1.820504 0.077658 9 1 0 -0.023504 0.897857 -1.380192 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3182468 3.2714936 2.8547756 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 161.9115564805 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= 146 RedAO= T EigKep= 1.08D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236685/Gau-2753875.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999921 -0.000185 0.005354 -0.011371 Ang= -1.44 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=59445484. 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) = -614.720280899 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0028 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 0.000057109 0.000028945 0.003498925 2 6 0.001724418 0.000547245 -0.000443747 3 8 -0.001357276 -0.000163034 -0.002202099 4 1 -0.000643387 -0.000608041 -0.000590540 5 1 -0.001769768 0.000460695 -0.000981747 6 1 0.000649315 -0.000195829 0.000041385 7 17 0.000605690 -0.000334748 -0.000326278 8 1 -0.000173042 0.000707021 0.001111252 9 1 0.000906942 -0.000442255 -0.000107151 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498925 RMS 0.001083829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004195427 RMS 0.001197661 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.22D-03 DEPred=-1.42D-03 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 3.21D-01 DXNew= 5.0454D-01 9.6252D-01 Trust test= 8.59D-01 RLast= 3.21D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00548 0.01334 0.05448 0.05761 0.05851 Eigenvalues --- 0.06161 0.11069 0.13470 0.15906 0.16000 Eigenvalues --- 0.16012 0.21477 0.23907 0.25337 0.32748 Eigenvalues --- 0.34173 0.34246 0.35147 0.35181 0.41810 Eigenvalues --- 0.54926 RFO step: Lambda=-3.16543635D-04 EMin= 5.48333206D-03 Quartic linear search produced a step of 0.00838. Iteration 1 RMS(Cart)= 0.02353984 RMS(Int)= 0.00031830 Iteration 2 RMS(Cart)= 0.00030279 RMS(Int)= 0.00001341 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86318 -0.00420 -0.00001 -0.01371 -0.01371 2.84947 R2 3.42605 0.00065 0.00003 0.00284 0.00287 3.42892 R3 2.05629 -0.00019 0.00002 -0.00039 -0.00037 2.05593 R4 2.05512 0.00016 0.00001 0.00053 0.00053 2.05565 R5 2.69140 -0.00283 -0.00003 -0.00716 -0.00720 2.68420 R6 2.07446 0.00097 0.00004 0.00326 0.00330 2.07776 R7 2.07049 -0.00012 0.00001 -0.00026 -0.00025 2.07024 R8 1.81949 -0.00060 0.00000 -0.00107 -0.00107 1.81843 A1 1.96033 0.00041 0.00032 0.00512 0.00545 1.96577 A2 1.93193 -0.00144 -0.00009 -0.00834 -0.00843 1.92350 A3 1.93874 0.00012 -0.00003 -0.00096 -0.00100 1.93774 A4 1.84728 0.00089 -0.00019 0.00695 0.00678 1.85406 A5 1.86647 -0.00056 -0.00002 -0.00608 -0.00611 1.86037 A6 1.91579 0.00066 0.00000 0.00384 0.00383 1.91962 A7 1.91092 -0.00244 0.00051 -0.00678 -0.00627 1.90464 A8 1.87818 -0.00070 -0.00032 -0.00900 -0.00930 1.86888 A9 1.91720 0.00074 0.00001 0.00017 0.00016 1.91736 A10 1.91832 0.00204 -0.00021 0.01483 0.01460 1.93292 A11 1.94686 0.00035 0.00003 -0.00198 -0.00198 1.94488 A12 1.89101 0.00001 -0.00002 0.00265 0.00260 1.89361 A13 1.90789 -0.00123 0.00003 -0.00739 -0.00737 1.90052 D1 1.17678 -0.00048 0.00109 0.03770 0.03879 1.21557 D2 -3.02195 0.00018 0.00094 0.04643 0.04737 -2.97457 D3 -0.96674 0.00019 0.00073 0.04451 0.04525 -0.92149 D4 -3.04579 -0.00005 0.00100 0.04421 0.04521 -3.00058 D5 -0.96133 0.00061 0.00086 0.05294 0.05379 -0.90754 D6 1.09388 0.00062 0.00065 0.05102 0.05167 1.14555 D7 -0.91280 -0.00013 0.00093 0.04266 0.04359 -0.86921 D8 1.17166 0.00054 0.00078 0.05138 0.05217 1.22383 D9 -3.05632 0.00055 0.00057 0.04947 0.05005 -3.00627 D10 3.13245 0.00012 -0.00008 0.02454 0.02443 -3.12630 D11 1.07288 0.00123 0.00013 0.03076 0.03092 1.10381 D12 -1.02494 -0.00038 0.00027 0.01882 0.01908 -1.00586 Item Value Threshold Converged? Maximum Force 0.004195 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.052307 0.001800 NO RMS Displacement 0.023556 0.001200 NO Predicted change in Energy=-1.605366D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016030 -0.008867 0.002128 2 6 0 0.032413 -0.024474 1.509833 3 8 0 1.374339 0.087153 1.961899 4 1 0 1.382086 0.062982 2.923835 5 1 0 -0.565285 0.834123 1.848168 6 1 0 -0.438861 -0.942522 1.877608 7 17 0 0.724789 -1.515329 -0.719445 8 1 0 -1.007467 0.050257 -0.362002 9 1 0 0.597436 0.824645 -0.385874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507875 0.000000 3 O 2.386404 1.420418 0.000000 4 H 3.226088 1.956698 0.962271 0.000000 5 H 2.111024 1.099501 2.081595 2.354564 0.000000 6 H 2.143843 1.095522 2.086870 2.328407 1.781381 7 Cl 1.814507 2.769786 3.190528 4.024499 3.711718 8 H 1.087949 2.142592 3.327894 4.062862 2.386383 9 H 1.087805 2.152663 2.580603 3.485682 2.518521 6 7 8 9 6 H 0.000000 7 Cl 2.902908 0.000000 8 H 2.514910 2.362104 0.000000 9 H 3.052890 2.367059 1.782122 0.000000 Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] 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 -0.111524 0.843604 -0.303782 2 6 0 1.184193 0.452220 0.360765 3 8 0 1.683519 -0.728034 -0.251823 4 1 0 2.502968 -0.982417 0.183791 5 1 0 1.883852 1.288970 0.222096 6 1 0 1.022951 0.308356 1.434763 7 17 0 -1.463023 -0.308440 0.068614 8 1 0 -0.436699 1.818980 0.051936 9 1 0 -0.005848 0.858924 -1.386333 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5277720 3.2452876 2.8502921 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.0081915227 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= 146 RedAO= T EigKep= 1.05D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236685/Gau-2753875.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000272 0.001388 0.000413 Ang= 0.17 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=59445484. 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) = -614.720456290 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0028 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 -0.000632858 0.000066835 -0.000029444 2 6 0.000553928 -0.000047618 -0.000333769 3 8 -0.000648389 0.000605375 0.000018859 4 1 0.000493991 -0.000507952 0.000168173 5 1 -0.000230922 -0.000047080 0.000207955 6 1 -0.000041325 0.000128545 0.000334613 7 17 0.000222103 -0.000179315 -0.000053069 8 1 0.000068075 0.000189597 -0.000295948 9 1 0.000215398 -0.000208387 -0.000017369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648389 RMS 0.000314789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000807600 RMS 0.000257553 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.75D-04 DEPred=-1.61D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 8.4853D-01 4.5805D-01 Trust test= 1.09D+00 RLast= 1.53D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00438 0.01254 0.05462 0.05712 0.05904 Eigenvalues --- 0.06198 0.11412 0.13597 0.15942 0.15999 Eigenvalues --- 0.17605 0.21903 0.23946 0.25278 0.33915 Eigenvalues --- 0.34120 0.34333 0.35149 0.35257 0.42024 Eigenvalues --- 0.55049 RFO step: Lambda=-4.66936756D-05 EMin= 4.38299352D-03 Quartic linear search produced a step of 0.11592. Iteration 1 RMS(Cart)= 0.01035408 RMS(Int)= 0.00015842 Iteration 2 RMS(Cart)= 0.00015314 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84947 0.00040 -0.00159 0.00098 -0.00061 2.84886 R2 3.42892 0.00026 0.00033 0.00129 0.00162 3.43054 R3 2.05593 0.00005 -0.00004 0.00017 0.00013 2.05605 R4 2.05565 -0.00004 0.00006 -0.00009 -0.00003 2.05563 R5 2.68420 -0.00008 -0.00083 -0.00052 -0.00135 2.68285 R6 2.07776 0.00015 0.00038 0.00070 0.00108 2.07884 R7 2.07024 0.00002 -0.00003 0.00008 0.00005 2.07029 R8 1.81843 0.00018 -0.00012 0.00035 0.00022 1.81865 A1 1.96577 -0.00024 0.00063 -0.00062 0.00001 1.96578 A2 1.92350 0.00053 -0.00098 0.00447 0.00349 1.92700 A3 1.93774 -0.00007 -0.00012 -0.00157 -0.00169 1.93605 A4 1.85406 -0.00001 0.00079 0.00117 0.00195 1.85601 A5 1.86037 -0.00009 -0.00071 -0.00353 -0.00424 1.85612 A6 1.91962 -0.00015 0.00044 -0.00005 0.00039 1.92001 A7 1.90464 -0.00030 -0.00073 -0.00027 -0.00100 1.90365 A8 1.86888 0.00035 -0.00108 0.00228 0.00120 1.87009 A9 1.91736 0.00020 0.00002 0.00121 0.00122 1.91859 A10 1.93292 0.00003 0.00169 0.00051 0.00220 1.93512 A11 1.94488 0.00000 -0.00023 -0.00098 -0.00121 1.94367 A12 1.89361 -0.00026 0.00030 -0.00261 -0.00231 1.89131 A13 1.90052 0.00081 -0.00085 0.00547 0.00461 1.90513 D1 1.21557 -0.00016 0.00450 0.01039 0.01489 1.23046 D2 -2.97457 -0.00009 0.00549 0.01217 0.01766 -2.95692 D3 -0.92149 -0.00009 0.00525 0.01101 0.01625 -0.90523 D4 -3.00058 0.00004 0.00524 0.01448 0.01972 -2.98086 D5 -0.90754 0.00011 0.00624 0.01625 0.02249 -0.88505 D6 1.14555 0.00011 0.00599 0.01509 0.02109 1.16663 D7 -0.86921 0.00016 0.00505 0.01641 0.02146 -0.84775 D8 1.22383 0.00023 0.00605 0.01819 0.02423 1.24806 D9 -3.00627 0.00023 0.00580 0.01703 0.02283 -2.98344 D10 -3.12630 0.00038 0.00283 0.02759 0.03042 -3.09588 D11 1.10381 0.00012 0.00358 0.02467 0.02826 1.13207 D12 -1.00586 0.00043 0.00221 0.02829 0.03050 -0.97535 Item Value Threshold Converged? Maximum Force 0.000808 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.031267 0.001800 NO RMS Displacement 0.010376 0.001200 NO Predicted change in Energy=-2.572319D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015367 -0.008609 0.002529 2 6 0 0.031060 -0.022423 1.509935 3 8 0 1.371261 0.103698 1.961054 4 1 0 1.387036 0.053713 2.922015 5 1 0 -0.578211 0.828667 1.848455 6 1 0 -0.429345 -0.945210 1.879695 7 17 0 0.718056 -1.519801 -0.717248 8 1 0 -1.006190 0.059485 -0.365658 9 1 0 0.606446 0.818448 -0.384627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507551 0.000000 3 O 2.384718 1.419702 0.000000 4 H 3.226261 1.959193 0.962389 0.000000 5 H 2.112063 1.100073 2.082954 2.369658 0.000000 6 H 2.144468 1.095550 2.085428 2.320241 1.780387 7 Cl 1.815365 2.770280 3.199333 4.020910 3.711933 8 H 1.088015 2.144865 3.326833 4.066492 2.382668 9 H 1.087790 2.151162 2.568663 3.482531 2.527879 6 7 8 9 6 H 0.000000 7 Cl 2.896687 0.000000 8 H 2.526613 2.364484 0.000000 9 H 3.051312 2.364424 1.782408 0.000000 Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] 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 -0.110347 0.841004 -0.305155 2 6 0 1.182755 0.450320 0.364146 3 8 0 1.690459 -0.721545 -0.255953 4 1 0 2.494236 -0.995530 0.196890 5 1 0 1.879471 1.292583 0.240292 6 1 0 1.016394 0.294711 1.435753 7 17 0 -1.465348 -0.307791 0.068732 8 1 0 -0.435344 1.820363 0.039824 9 1 0 -0.001969 0.844743 -1.387527 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5774584 3.2331082 2.8459338 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 161.9569533328 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= 146 RedAO= T EigKep= 1.05D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236685/Gau-2753875.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000553 0.000466 -0.000199 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=59445484. 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) = -614.720495024 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0028 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 -0.000092765 0.000079920 -0.000400855 2 6 -0.000180155 -0.000270826 0.000260137 3 8 0.000011614 0.000759475 0.000049603 4 1 0.000123151 -0.000481922 -0.000046402 5 1 0.000195499 -0.000069704 0.000117118 6 1 -0.000164643 0.000148908 0.000127632 7 17 0.000005124 -0.000171248 0.000034700 8 1 0.000150354 -0.000040863 -0.000183530 9 1 -0.000048179 0.000046259 0.000041597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759475 RMS 0.000227319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000507141 RMS 0.000187764 Search for a local minimum. Step number 4 out of a maximum of 43 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= -3.87D-05 DEPred=-2.57D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 8.03D-02 DXNew= 8.4853D-01 2.4075D-01 Trust test= 1.51D+00 RLast= 8.03D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00256 0.00980 0.05479 0.05877 0.06093 Eigenvalues --- 0.06354 0.11307 0.14182 0.15994 0.16428 Eigenvalues --- 0.17075 0.21974 0.23902 0.25104 0.33931 Eigenvalues --- 0.34247 0.35131 0.35220 0.35313 0.43031 Eigenvalues --- 0.55103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-6.04087809D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.63756 -1.63756 Iteration 1 RMS(Cart)= 0.01680285 RMS(Int)= 0.00064662 Iteration 2 RMS(Cart)= 0.00062804 RMS(Int)= 0.00000477 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84886 0.00051 -0.00100 0.00123 0.00023 2.84909 R2 3.43054 0.00013 0.00266 0.00002 0.00268 3.43322 R3 2.05605 -0.00008 0.00021 -0.00062 -0.00042 2.05564 R4 2.05563 -0.00001 -0.00005 0.00011 0.00007 2.05569 R5 2.68285 0.00015 -0.00222 0.00062 -0.00159 2.68126 R6 2.07884 -0.00013 0.00177 -0.00108 0.00069 2.07952 R7 2.07029 -0.00001 0.00009 -0.00016 -0.00007 2.07022 R8 1.81865 -0.00002 0.00037 -0.00049 -0.00012 1.81853 A1 1.96578 -0.00028 0.00002 -0.00097 -0.00097 1.96482 A2 1.92700 0.00036 0.00572 -0.00093 0.00478 1.93178 A3 1.93605 -0.00006 -0.00277 0.00074 -0.00203 1.93402 A4 1.85601 -0.00008 0.00319 -0.00282 0.00036 1.85637 A5 1.85612 0.00016 -0.00695 0.00444 -0.00253 1.85360 A6 1.92001 -0.00011 0.00064 -0.00042 0.00022 1.92023 A7 1.90365 -0.00029 -0.00163 -0.00156 -0.00318 1.90046 A8 1.87009 0.00037 0.00197 0.00119 0.00316 1.87324 A9 1.91859 0.00002 0.00201 -0.00058 0.00143 1.92001 A10 1.93512 -0.00013 0.00360 -0.00319 0.00042 1.93554 A11 1.94367 0.00018 -0.00198 0.00320 0.00122 1.94489 A12 1.89131 -0.00014 -0.00378 0.00087 -0.00291 1.88840 A13 1.90513 0.00012 0.00755 -0.00438 0.00317 1.90831 D1 1.23046 0.00006 0.02438 -0.00194 0.02245 1.25290 D2 -2.95692 -0.00005 0.02892 -0.00593 0.02299 -2.93393 D3 -0.90523 0.00001 0.02661 -0.00453 0.02209 -0.88315 D4 -2.98086 0.00002 0.03230 -0.00678 0.02552 -2.95534 D5 -0.88505 -0.00008 0.03683 -0.01077 0.02607 -0.85898 D6 1.16663 -0.00003 0.03453 -0.00937 0.02517 1.19180 D7 -0.84775 0.00008 0.03515 -0.00745 0.02770 -0.82005 D8 1.24806 -0.00002 0.03968 -0.01144 0.02824 1.27630 D9 -2.98344 0.00003 0.03738 -0.01004 0.02734 -2.95610 D10 -3.09588 0.00036 0.04981 0.01643 0.06624 -3.02964 D11 1.13207 0.00017 0.04628 0.01781 0.06409 1.19615 D12 -0.97535 0.00032 0.04995 0.01672 0.06667 -0.90868 Item Value Threshold Converged? Maximum Force 0.000507 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.056174 0.001800 NO RMS Displacement 0.016880 0.001200 NO Predicted change in Energy=-3.076506D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015087 -0.007740 0.003109 2 6 0 0.028227 -0.016946 1.510696 3 8 0 1.365874 0.133425 1.959303 4 1 0 1.395109 0.027875 2.915374 5 1 0 -0.596116 0.823687 1.849060 6 1 0 -0.417123 -0.945722 1.883771 7 17 0 0.711648 -1.526732 -0.709751 8 1 0 -1.003277 0.067718 -0.371780 9 1 0 0.616051 0.812404 -0.383632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507672 0.000000 3 O 2.381439 1.418859 0.000000 4 H 3.222890 1.960484 0.962323 0.000000 5 H 2.114800 1.100436 2.082792 2.394853 0.000000 6 H 2.145578 1.095512 2.085507 2.301365 1.778778 7 Cl 1.816783 2.770722 3.210605 4.003180 3.712443 8 H 1.087796 2.148227 3.324326 4.069302 2.381050 9 H 1.087825 2.149845 2.551978 3.479346 2.540549 6 7 8 9 6 H 0.000000 7 Cl 2.887568 0.000000 8 H 2.541288 2.365896 0.000000 9 H 3.049519 2.363694 1.782391 0.000000 Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] 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 -0.108242 0.838070 -0.306863 2 6 0 1.181116 0.447282 0.369832 3 8 0 1.699670 -0.711403 -0.263977 4 1 0 2.467190 -1.025251 0.224366 5 1 0 1.875297 1.294915 0.266933 6 1 0 1.006912 0.275432 1.437664 7 17 0 -1.467930 -0.306885 0.068680 8 1 0 -0.434417 1.820910 0.026206 9 1 0 0.005222 0.830148 -1.388725 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6316180 3.2185606 2.8420022 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 161.8996682485 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= 146 RedAO= T EigKep= 1.07D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236685/Gau-2753875.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001433 0.000706 -0.000064 Ang= -0.18 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=59445484. 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) = -614.720536606 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0028 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 0.000233630 -0.000124470 -0.000625875 2 6 -0.000839552 -0.000326295 0.000322539 3 8 0.000624265 0.000603280 0.000367682 4 1 -0.000033556 -0.000364339 -0.000074880 5 1 0.000446293 0.000018609 -0.000074639 6 1 -0.000089897 0.000131425 -0.000066557 7 17 -0.000143092 0.000064778 0.000152241 8 1 0.000037663 -0.000179145 -0.000067397 9 1 -0.000235753 0.000176158 0.000066886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839552 RMS 0.000323026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000674373 RMS 0.000202572 Search for a local minimum. Step number 5 out of a maximum of 43 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 2 3 4 5 DE= -4.16D-05 DEPred=-3.08D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 8.4853D-01 4.1159D-01 Trust test= 1.35D+00 RLast= 1.37D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00184 0.00912 0.05503 0.05851 0.06114 Eigenvalues --- 0.06571 0.11245 0.13809 0.15994 0.16033 Eigenvalues --- 0.18078 0.21906 0.24141 0.25434 0.33711 Eigenvalues --- 0.34256 0.34712 0.35149 0.35338 0.44377 Eigenvalues --- 0.55177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-3.31003043D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.91679 -2.00000 1.08321 Iteration 1 RMS(Cart)= 0.01690961 RMS(Int)= 0.00071651 Iteration 2 RMS(Cart)= 0.00067711 RMS(Int)= 0.00000442 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84909 0.00047 0.00087 0.00041 0.00128 2.85037 R2 3.43322 -0.00017 0.00070 0.00013 0.00083 3.43405 R3 2.05564 -0.00002 -0.00052 0.00033 -0.00018 2.05545 R4 2.05569 -0.00002 0.00009 -0.00017 -0.00008 2.05561 R5 2.68126 0.00067 0.00001 0.00118 0.00118 2.68244 R6 2.07952 -0.00026 -0.00054 0.00032 -0.00022 2.07930 R7 2.07022 -0.00010 -0.00012 -0.00048 -0.00061 2.06961 R8 1.81853 -0.00004 -0.00036 0.00025 -0.00010 1.81842 A1 1.96482 -0.00022 -0.00090 -0.00073 -0.00161 1.96321 A2 1.93178 0.00011 0.00060 0.00241 0.00302 1.93480 A3 1.93402 -0.00002 -0.00003 -0.00120 -0.00123 1.93278 A4 1.85637 -0.00005 -0.00178 0.00108 -0.00069 1.85568 A5 1.85360 0.00024 0.00228 -0.00181 0.00048 1.85408 A6 1.92023 -0.00005 -0.00022 0.00017 -0.00005 1.92017 A7 1.90046 0.00024 -0.00184 0.00169 -0.00015 1.90031 A8 1.87324 0.00009 0.00159 0.00032 0.00191 1.87515 A9 1.92001 -0.00020 -0.00002 -0.00052 -0.00053 1.91948 A10 1.93554 -0.00026 -0.00200 0.00065 -0.00135 1.93418 A11 1.94489 0.00003 0.00243 -0.00186 0.00057 1.94546 A12 1.88840 0.00009 -0.00017 -0.00022 -0.00039 1.88800 A13 1.90831 -0.00016 -0.00209 0.00360 0.00151 1.90981 D1 1.25290 0.00010 0.00445 0.00013 0.00458 1.25749 D2 -2.93393 -0.00003 0.00195 0.00203 0.00398 -2.92995 D3 -0.88315 0.00002 0.00265 0.00167 0.00432 -0.87883 D4 -2.95534 -0.00005 0.00204 0.00267 0.00471 -2.95063 D5 -0.85898 -0.00017 -0.00047 0.00457 0.00410 -0.85488 D6 1.19180 -0.00012 0.00023 0.00421 0.00444 1.19624 D7 -0.82005 -0.00005 0.00214 0.00373 0.00587 -0.81418 D8 1.27630 -0.00017 -0.00036 0.00563 0.00527 1.28157 D9 -2.95610 -0.00012 0.00034 0.00527 0.00561 -2.95050 D10 -3.02964 0.00026 0.02778 0.04713 0.07491 -2.95474 D11 1.19615 0.00016 0.02814 0.04533 0.07347 1.26962 D12 -0.90868 0.00020 0.02808 0.04642 0.07450 -0.83418 Item Value Threshold Converged? Maximum Force 0.000674 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.071750 0.001800 NO RMS Displacement 0.016941 0.001200 NO Predicted change in Energy=-1.318781D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013943 -0.007098 0.003027 2 6 0 0.025452 -0.008078 1.511335 3 8 0 1.361926 0.156095 1.960580 4 1 0 1.403945 -0.010093 2.907457 5 1 0 -0.605391 0.828845 1.846441 6 1 0 -0.412663 -0.938356 1.888268 7 17 0 0.717834 -1.528604 -0.698291 8 1 0 -1.003050 0.062421 -0.376420 9 1 0 0.613484 0.812836 -0.386247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508352 0.000000 3 O 2.382374 1.419485 0.000000 4 H 3.219911 1.961990 0.962268 0.000000 5 H 2.116730 1.100318 2.082296 2.422190 0.000000 6 H 2.145546 1.095190 2.086197 2.280457 1.778171 7 Cl 1.817221 2.770170 3.212891 3.972159 3.712701 8 H 1.087699 2.150908 3.326178 4.072190 2.384669 9 H 1.087785 2.149534 2.549328 3.485761 2.543778 6 7 8 9 6 H 0.000000 7 Cl 2.883870 0.000000 8 H 2.545374 2.365672 0.000000 9 H 3.048454 2.364446 1.782246 0.000000 Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] 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 -0.108610 0.840296 -0.305049 2 6 0 1.181085 0.447270 0.371220 3 8 0 1.703139 -0.706335 -0.270336 4 1 0 2.428564 -1.062371 0.252116 5 1 0 1.875246 1.295653 0.275907 6 1 0 1.005105 0.267970 1.437206 7 17 0 -1.466915 -0.307761 0.068134 8 1 0 -0.437494 1.821830 0.028889 9 1 0 0.006181 0.834134 -1.386742 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5964210 3.2193701 2.8429219 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 161.8810074417 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= 146 RedAO= T EigKep= 1.10D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236685/Gau-2753875.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001697 0.000222 0.000083 Ang= -0.20 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=59445484. 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) = -614.720570257 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0028 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 0.000480362 -0.000225050 -0.000342327 2 6 -0.000668683 -0.000400886 0.000205210 3 8 0.000395977 0.000403842 0.000237630 4 1 -0.000148954 -0.000209058 -0.000141595 5 1 0.000403838 0.000092460 -0.000112468 6 1 -0.000060283 0.000089006 -0.000044226 7 17 -0.000143762 0.000188254 0.000127942 8 1 -0.000054830 -0.000111604 0.000114010 9 1 -0.000203665 0.000173037 -0.000044175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000668683 RMS 0.000264081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000333464 RMS 0.000146332 Search for a local minimum. Step number 6 out of a maximum of 43 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 2 3 4 5 6 DE= -3.37D-05 DEPred=-1.32D-05 R= 2.55D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 8.4853D-01 3.8877D-01 Trust test= 2.55D+00 RLast= 1.30D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00126 0.00655 0.05511 0.05838 0.06120 Eigenvalues --- 0.06557 0.11358 0.13625 0.16002 0.16308 Eigenvalues --- 0.19547 0.21533 0.24187 0.25876 0.33601 Eigenvalues --- 0.34254 0.34393 0.35164 0.35416 0.41992 Eigenvalues --- 0.55300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-2.97424767D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.54945 -1.77237 -0.40690 0.62982 Iteration 1 RMS(Cart)= 0.02092323 RMS(Int)= 0.00078945 Iteration 2 RMS(Cart)= 0.00072208 RMS(Int)= 0.00000424 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85037 0.00014 0.00232 -0.00133 0.00099 2.85136 R2 3.43405 -0.00026 -0.00034 -0.00085 -0.00119 3.43286 R3 2.05545 0.00000 -0.00027 0.00034 0.00007 2.05553 R4 2.05561 0.00003 -0.00011 0.00027 0.00016 2.05577 R5 2.68244 0.00029 0.00304 -0.00146 0.00157 2.68401 R6 2.07930 -0.00020 -0.00118 0.00043 -0.00075 2.07855 R7 2.06961 -0.00007 -0.00096 0.00010 -0.00086 2.06875 R8 1.81842 -0.00011 -0.00027 -0.00012 -0.00040 1.81803 A1 1.96321 -0.00003 -0.00229 0.00164 -0.00063 1.96258 A2 1.93480 -0.00023 0.00141 -0.00319 -0.00177 1.93303 A3 1.93278 0.00013 -0.00039 0.00173 0.00134 1.93412 A4 1.85568 0.00004 -0.00237 0.00205 -0.00031 1.85537 A5 1.85408 0.00009 0.00398 -0.00188 0.00211 1.85619 A6 1.92017 0.00000 -0.00038 -0.00030 -0.00068 1.91950 A7 1.90031 0.00023 0.00110 0.00050 0.00161 1.90192 A8 1.87515 -0.00004 0.00149 -0.00154 -0.00004 1.87510 A9 1.91948 -0.00010 -0.00192 0.00210 0.00018 1.91966 A10 1.93418 -0.00021 -0.00358 -0.00084 -0.00442 1.92977 A11 1.94546 0.00000 0.00137 -0.00046 0.00091 1.94637 A12 1.88800 0.00012 0.00150 0.00022 0.00172 1.88973 A13 1.90981 -0.00033 -0.00127 -0.00018 -0.00145 1.90836 D1 1.25749 0.00012 -0.00728 0.00008 -0.00721 1.25028 D2 -2.92995 -0.00003 -0.01008 -0.00154 -0.01162 -2.94157 D3 -0.87883 0.00003 -0.00847 -0.00101 -0.00949 -0.88832 D4 -2.95063 -0.00000 -0.01082 0.00159 -0.00923 -2.95986 D5 -0.85488 -0.00016 -0.01362 -0.00002 -0.01364 -0.86852 D6 1.19624 -0.00009 -0.01201 0.00050 -0.01151 1.18473 D7 -0.81418 -0.00007 -0.01059 0.00020 -0.01039 -0.82457 D8 1.28157 -0.00022 -0.01339 -0.00141 -0.01480 1.26677 D9 -2.95050 -0.00015 -0.01178 -0.00089 -0.01267 -2.96317 D10 -2.95474 0.00009 0.08214 -0.00141 0.08073 -2.87400 D11 1.26962 0.00013 0.08175 0.00066 0.08241 1.35203 D12 -0.83418 0.00012 0.08136 0.00126 0.08262 -0.75155 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000146 0.000300 YES Maximum Displacement 0.087817 0.001800 NO RMS Displacement 0.020917 0.001200 NO Predicted change in Energy=-1.030805D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013458 -0.007142 0.003042 2 6 0 0.022943 0.002220 1.511860 3 8 0 1.358354 0.173678 1.964170 4 1 0 1.410915 -0.056564 2.896791 5 1 0 -0.607063 0.841931 1.840196 6 1 0 -0.414675 -0.925385 1.894595 7 17 0 0.733938 -1.525860 -0.685730 8 1 0 -1.004511 0.047277 -0.376366 9 1 0 0.602121 0.817814 -0.392407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508876 0.000000 3 O 2.384840 1.420318 0.000000 4 H 3.213893 1.961620 0.962058 0.000000 5 H 2.116862 1.099921 2.079614 2.448657 0.000000 6 H 2.145795 1.094736 2.087202 2.256552 1.778589 7 Cl 1.816591 2.769466 3.209407 3.930850 3.712818 8 H 1.087738 2.150138 3.328246 4.069229 2.388010 9 H 1.087869 2.151017 2.557392 3.498215 2.539138 6 7 8 9 6 H 0.000000 7 Cl 2.887552 0.000000 8 H 2.539930 2.364883 0.000000 9 H 3.050082 2.365634 1.781924 0.000000 Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] 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 -0.110014 0.844678 -0.300805 2 6 0 1.182564 0.448802 0.369443 3 8 0 1.702452 -0.705087 -0.275196 4 1 0 2.380138 -1.102268 0.280272 5 1 0 1.878631 1.294453 0.268490 6 1 0 1.011713 0.270284 1.435927 7 17 0 -1.463971 -0.309149 0.067277 8 1 0 -0.439514 1.822195 0.044252 9 1 0 0.001625 0.850677 -1.382914 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5202937 3.2297656 2.8471726 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 161.9137206005 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= 146 RedAO= T EigKep= 1.13D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236685/Gau-2753875.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001629 -0.000171 0.000376 Ang= -0.19 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=59445484. 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) = -614.720594296 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0028 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 0.000130112 -0.000207574 -0.000006488 2 6 0.000086781 -0.000004769 -0.000116475 3 8 -0.000001229 0.000007128 0.000178585 4 1 0.000028470 -0.000026351 -0.000057774 5 1 -0.000015531 0.000036588 -0.000052798 6 1 -0.000041148 0.000022908 -0.000021439 7 17 -0.000043498 0.000130896 0.000044242 8 1 -0.000079981 0.000018354 0.000039483 9 1 -0.000063976 0.000022821 -0.000007337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207574 RMS 0.000076728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205036 RMS 0.000062695 Search for a local minimum. Step number 7 out of a maximum of 43 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 2 3 4 5 6 7 DE= -2.40D-05 DEPred=-1.03D-05 R= 2.33D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 8.4853D-01 4.3833D-01 Trust test= 2.33D+00 RLast= 1.46D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00111 0.00449 0.05509 0.05870 0.06011 Eigenvalues --- 0.06225 0.11491 0.13777 0.16017 0.16537 Eigenvalues --- 0.18421 0.21699 0.24377 0.25389 0.34098 Eigenvalues --- 0.34170 0.34820 0.35164 0.35754 0.42321 Eigenvalues --- 0.55362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-3.40060420D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26365 -0.08888 -0.44815 0.52422 -0.25084 Iteration 1 RMS(Cart)= 0.00634900 RMS(Int)= 0.00006622 Iteration 2 RMS(Cart)= 0.00005984 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85136 -0.00007 0.00027 -0.00043 -0.00016 2.85121 R2 3.43286 -0.00014 -0.00050 -0.00026 -0.00076 3.43210 R3 2.05553 0.00006 0.00013 0.00010 0.00023 2.05576 R4 2.05577 -0.00001 0.00000 -0.00002 -0.00001 2.05576 R5 2.68401 0.00006 0.00072 -0.00036 0.00035 2.68437 R6 2.07855 0.00002 -0.00015 0.00018 0.00002 2.07857 R7 2.06875 -0.00001 -0.00030 0.00008 -0.00022 2.06853 R8 1.81803 -0.00005 -0.00003 -0.00016 -0.00019 1.81784 A1 1.96258 0.00005 -0.00018 0.00050 0.00031 1.96289 A2 1.93303 -0.00011 -0.00037 -0.00069 -0.00106 1.93197 A3 1.93412 0.00003 0.00027 0.00006 0.00033 1.93446 A4 1.85537 0.00004 0.00019 0.00029 0.00047 1.85584 A5 1.85619 -0.00001 0.00027 0.00014 0.00040 1.85660 A6 1.91950 0.00001 -0.00015 -0.00027 -0.00042 1.91908 A7 1.90192 0.00021 0.00102 0.00045 0.00146 1.90338 A8 1.87510 -0.00010 -0.00024 -0.00046 -0.00070 1.87440 A9 1.91966 -0.00008 -0.00013 -0.00027 -0.00040 1.91926 A10 1.92977 -0.00002 -0.00096 0.00041 -0.00056 1.92921 A11 1.94637 -0.00005 -0.00030 0.00046 0.00016 1.94652 A12 1.88973 0.00003 0.00060 -0.00061 -0.00001 1.88971 A13 1.90836 0.00004 0.00017 0.00019 0.00036 1.90872 D1 1.25028 -0.00001 -0.00350 0.00017 -0.00333 1.24695 D2 -2.94157 0.00002 -0.00422 0.00064 -0.00359 -2.94516 D3 -0.88832 -0.00004 -0.00371 -0.00051 -0.00422 -0.89254 D4 -2.95986 -0.00000 -0.00364 0.00040 -0.00324 -2.96310 D5 -0.86852 0.00003 -0.00436 0.00086 -0.00350 -0.87202 D6 1.18473 -0.00003 -0.00385 -0.00029 -0.00414 1.18060 D7 -0.82457 -0.00005 -0.00390 -0.00037 -0.00427 -0.82884 D8 1.26677 -0.00002 -0.00462 0.00009 -0.00453 1.26224 D9 -2.96317 -0.00008 -0.00411 -0.00106 -0.00517 -2.96833 D10 -2.87400 0.00002 0.02390 -0.00010 0.02380 -2.85020 D11 1.35203 0.00003 0.02414 -0.00004 0.02410 1.37612 D12 -0.75155 0.00003 0.02423 0.00016 0.02438 -0.72717 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.026013 0.001800 NO RMS Displacement 0.006345 0.001200 NO Predicted change in Energy=-1.693235D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013377 -0.007439 0.003168 2 6 0 0.022576 0.005406 1.511878 3 8 0 1.357371 0.178218 1.966073 4 1 0 1.413309 -0.070330 2.893682 5 1 0 -0.607653 0.846052 1.837421 6 1 0 -0.415715 -0.921078 1.896218 7 17 0 0.739172 -1.524599 -0.682389 8 1 0 -1.005227 0.042574 -0.375492 9 1 0 0.598271 0.819165 -0.394409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508794 0.000000 3 O 2.386166 1.420505 0.000000 4 H 3.212295 1.961952 0.961958 0.000000 5 H 2.116273 1.099933 2.079393 2.457587 0.000000 6 H 2.145343 1.094618 2.087383 2.250342 1.778496 7 Cl 1.816188 2.769338 3.208754 3.918883 3.712596 8 H 1.087860 2.149402 3.329143 4.068116 2.387598 9 H 1.087862 2.151176 2.561039 3.502432 2.536936 6 7 8 9 6 H 0.000000 7 Cl 2.889155 0.000000 8 H 2.537088 2.364984 0.000000 9 H 3.050178 2.365590 1.781757 0.000000 Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] 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 -0.110687 0.845897 -0.299239 2 6 0 1.183024 0.449419 0.368274 3 8 0 1.702614 -0.704971 -0.276121 4 1 0 2.365969 -1.113736 0.288002 5 1 0 1.878887 1.294990 0.265136 6 1 0 1.014110 0.272111 1.435147 7 17 0 -1.463157 -0.309638 0.066963 8 1 0 -0.439738 1.822370 0.049565 9 1 0 -0.000487 0.855989 -1.381458 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4991806 3.2326102 2.8478253 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 161.9228080231 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= 146 RedAO= T EigKep= 1.14D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236685/Gau-2753875.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000390 -0.000061 0.000074 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=59445484. 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) = -614.720596309 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0028 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 0.000047202 -0.000078692 -0.000010359 2 6 0.000140335 0.000014991 -0.000014722 3 8 -0.000098390 -0.000010560 0.000017198 4 1 0.000003697 -0.000004423 -0.000019020 5 1 -0.000017028 0.000005754 0.000002536 6 1 -0.000023096 -0.000001431 0.000015876 7 17 -0.000019393 0.000051220 0.000014766 8 1 -0.000020692 0.000014440 0.000010508 9 1 -0.000012635 0.000008701 -0.000016782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140335 RMS 0.000040709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091527 RMS 0.000024428 Search for a local minimum. Step number 8 out of a maximum of 43 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 2 3 4 5 6 7 8 DE= -2.01D-06 DEPred=-1.69D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.35D-02 DXNew= 8.4853D-01 1.3059D-01 Trust test= 1.19D+00 RLast= 4.35D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00084 0.00389 0.05509 0.05767 0.05932 Eigenvalues --- 0.06226 0.11618 0.13894 0.16031 0.16224 Eigenvalues --- 0.17554 0.21703 0.24121 0.24693 0.34157 Eigenvalues --- 0.34179 0.35133 0.35155 0.36272 0.43876 Eigenvalues --- 0.55353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-2.52446485D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44935 -0.45987 -0.06872 0.15602 -0.10615 RFO-DIIS coefs: 0.02937 Iteration 1 RMS(Cart)= 0.00198654 RMS(Int)= 0.00000789 Iteration 2 RMS(Cart)= 0.00000731 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85121 0.00000 -0.00015 0.00015 0.00001 2.85121 R2 3.43210 -0.00006 -0.00024 -0.00012 -0.00036 3.43174 R3 2.05576 0.00002 0.00008 0.00000 0.00008 2.05584 R4 2.05576 0.00001 0.00000 0.00003 0.00003 2.05579 R5 2.68437 -0.00009 -0.00003 -0.00023 -0.00026 2.68410 R6 2.07857 0.00001 0.00006 0.00001 0.00007 2.07864 R7 2.06853 0.00002 -0.00005 0.00005 0.00000 2.06853 R8 1.81784 -0.00002 -0.00009 0.00001 -0.00008 1.81776 A1 1.96289 0.00002 0.00020 -0.00001 0.00019 1.96308 A2 1.93197 -0.00003 -0.00043 0.00003 -0.00040 1.93158 A3 1.93446 0.00002 0.00013 0.00008 0.00021 1.93467 A4 1.85584 0.00001 0.00024 -0.00004 0.00020 1.85604 A5 1.85660 -0.00001 0.00005 -0.00000 0.00005 1.85664 A6 1.91908 -0.00001 -0.00017 -0.00007 -0.00024 1.91884 A7 1.90338 0.00005 0.00044 0.00011 0.00055 1.90393 A8 1.87440 -0.00002 -0.00026 0.00010 -0.00016 1.87424 A9 1.91926 -0.00001 -0.00007 0.00006 -0.00001 1.91925 A10 1.92921 -0.00001 -0.00013 -0.00003 -0.00016 1.92905 A11 1.94652 -0.00002 0.00015 -0.00011 0.00004 1.94656 A12 1.88971 -0.00001 -0.00015 -0.00013 -0.00028 1.88944 A13 1.90872 0.00000 0.00017 -0.00005 0.00011 1.90884 D1 1.24695 0.00000 -0.00050 -0.00001 -0.00051 1.24644 D2 -2.94516 0.00001 -0.00056 0.00008 -0.00048 -2.94564 D3 -0.89254 -0.00001 -0.00092 0.00001 -0.00091 -0.89345 D4 -2.96310 0.00000 -0.00035 -0.00004 -0.00040 -2.96350 D5 -0.87202 0.00001 -0.00041 0.00004 -0.00037 -0.87239 D6 1.18060 -0.00001 -0.00078 -0.00002 -0.00080 1.17980 D7 -0.82884 -0.00001 -0.00078 -0.00005 -0.00084 -0.82968 D8 1.26224 -0.00000 -0.00084 0.00003 -0.00081 1.26143 D9 -2.96833 -0.00002 -0.00120 -0.00003 -0.00124 -2.96957 D10 -2.85020 0.00000 0.00810 0.00003 0.00813 -2.84207 D11 1.37612 -0.00000 0.00823 -0.00014 0.00809 1.38421 D12 -0.72717 0.00002 0.00841 0.00011 0.00852 -0.71865 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.008355 0.001800 NO RMS Displacement 0.001986 0.001200 NO Predicted change in Energy=-1.238010D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013459 -0.007556 0.003199 2 6 0 0.022547 0.006411 1.511903 3 8 0 1.356860 0.180048 1.966760 4 1 0 1.414004 -0.074751 2.892554 5 1 0 -0.608116 0.847099 1.836616 6 1 0 -0.415779 -0.919789 1.896894 7 17 0 0.740537 -1.524294 -0.681431 8 1 0 -1.005351 0.041382 -0.375176 9 1 0 0.597319 0.819419 -0.395168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508796 0.000000 3 O 2.386524 1.420365 0.000000 4 H 3.211606 1.961871 0.961916 0.000000 5 H 2.116178 1.099968 2.079188 2.460443 0.000000 6 H 2.145343 1.094621 2.087287 2.248006 1.778348 7 Cl 1.816000 2.769347 3.208979 3.915112 3.712537 8 H 1.087904 2.149154 3.329254 4.067533 2.387258 9 H 1.087877 2.151340 2.562109 3.503659 2.536671 6 7 8 9 6 H 0.000000 7 Cl 2.889680 0.000000 8 H 2.536484 2.365007 0.000000 9 H 3.050371 2.365470 1.781655 0.000000 Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] 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 -0.110909 0.846089 -0.298756 2 6 0 1.183152 0.449418 0.367972 3 8 0 1.702993 -0.704639 -0.276505 4 1 0 2.361341 -1.117365 0.290520 5 1 0 1.878834 1.295165 0.264684 6 1 0 1.014859 0.272163 1.434955 7 17 0 -1.463031 -0.309743 0.066854 8 1 0 -0.439673 1.822332 0.051098 9 1 0 -0.001242 0.857411 -1.381032 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4970499 3.2328564 2.8477919 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 161.9262438254 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= 146 RedAO= T EigKep= 1.14D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236685/Gau-2753875.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000168 -0.000009 0.000012 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=59445484. 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) = -614.720596455 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0028 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 -0.000005379 -0.000014025 -0.000010901 2 6 0.000042322 0.000010231 0.000009276 3 8 -0.000022072 -0.000006032 -0.000000366 4 1 0.000007375 0.000002220 0.000000664 5 1 -0.000007501 -0.000001677 0.000000334 6 1 -0.000011014 -0.000002567 -0.000003538 7 17 -0.000001992 0.000005052 0.000003813 8 1 -0.000000347 0.000004312 -0.000001244 9 1 -0.000001392 0.000002487 0.000001962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042322 RMS 0.000010862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014309 RMS 0.000004949 Search for a local minimum. Step number 9 out of a maximum of 43 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 2 3 4 5 6 7 8 9 DE= -1.46D-07 DEPred=-1.24D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.45D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00077 0.00385 0.05403 0.05541 0.05932 Eigenvalues --- 0.06118 0.11637 0.13841 0.15483 0.16122 Eigenvalues --- 0.17532 0.21586 0.23136 0.24594 0.34016 Eigenvalues --- 0.34133 0.34838 0.35125 0.35305 0.42976 Eigenvalues --- 0.55250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-3.82510440D-09. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: 0.72384 0.34217 -0.06601 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016140 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85121 0.00001 -0.00001 0.00002 0.00001 2.85122 R2 3.43174 -0.00001 0.00005 -0.00007 -0.00003 3.43172 R3 2.05584 0.00000 -0.00001 0.00001 0.00000 2.05584 R4 2.05579 0.00000 -0.00001 0.00001 0.00000 2.05579 R5 2.68410 -0.00001 0.00010 -0.00013 -0.00003 2.68407 R6 2.07864 0.00000 -0.00002 0.00002 0.00001 2.07864 R7 2.06853 0.00001 -0.00002 0.00003 0.00002 2.06855 R8 1.81776 0.00000 0.00001 -0.00001 0.00000 1.81776 A1 1.96308 -0.00000 -0.00003 0.00003 -0.00000 1.96307 A2 1.93158 0.00000 0.00004 -0.00005 -0.00001 1.93157 A3 1.93467 -0.00000 -0.00004 0.00002 -0.00002 1.93465 A4 1.85604 0.00000 -0.00002 0.00005 0.00002 1.85607 A5 1.85664 0.00000 0.00001 0.00001 0.00002 1.85667 A6 1.91884 -0.00000 0.00004 -0.00006 -0.00002 1.91882 A7 1.90393 0.00001 -0.00006 0.00008 0.00003 1.90396 A8 1.87424 -0.00000 -0.00000 -0.00003 -0.00003 1.87421 A9 1.91925 -0.00001 -0.00003 -0.00003 -0.00005 1.91920 A10 1.92905 0.00000 0.00001 0.00003 0.00004 1.92909 A11 1.94656 0.00000 0.00000 0.00005 0.00005 1.94661 A12 1.88944 -0.00000 0.00008 -0.00011 -0.00004 1.88940 A13 1.90884 0.00001 -0.00001 0.00005 0.00005 1.90888 D1 1.24644 -0.00000 -0.00008 -0.00001 -0.00009 1.24635 D2 -2.94564 0.00000 -0.00010 0.00006 -0.00005 -2.94568 D3 -0.89345 -0.00001 -0.00003 -0.00011 -0.00014 -0.89359 D4 -2.96350 0.00000 -0.00010 0.00003 -0.00007 -2.96357 D5 -0.87239 0.00001 -0.00013 0.00010 -0.00003 -0.87241 D6 1.17980 -0.00000 -0.00005 -0.00006 -0.00012 1.17968 D7 -0.82968 -0.00000 -0.00005 -0.00005 -0.00011 -0.82978 D8 1.26143 0.00000 -0.00008 0.00001 -0.00006 1.26137 D9 -2.96957 -0.00000 0.00000 -0.00015 -0.00015 -2.96972 D10 -2.84207 0.00000 -0.00067 -0.00003 -0.00070 -2.84277 D11 1.38421 -0.00000 -0.00064 -0.00006 -0.00070 1.38351 D12 -0.71865 -0.00000 -0.00074 0.00003 -0.00072 -0.71937 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000640 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-3.163328D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5088 -DE/DX = 0.0 ! ! R2 R(1,7) 1.816 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0879 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0879 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4204 -DE/DX = 0.0 ! ! R6 R(2,5) 1.1 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0946 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9619 -DE/DX = 0.0 ! ! A1 A(2,1,7) 112.476 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.6712 -DE/DX = 0.0 ! ! A3 A(2,1,9) 110.8483 -DE/DX = 0.0 ! ! A4 A(7,1,8) 106.3435 -DE/DX = 0.0 ! ! A5 A(7,1,9) 106.3779 -DE/DX = 0.0 ! ! A6 A(8,1,9) 109.9411 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.0874 -DE/DX = 0.0 ! ! A8 A(1,2,5) 107.3859 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.965 -DE/DX = 0.0 ! ! A10 A(3,2,5) 110.5266 -DE/DX = 0.0 ! ! A11 A(3,2,6) 111.5296 -DE/DX = 0.0 ! ! A12 A(5,2,6) 108.2567 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.3683 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 71.4157 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -168.7725 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) -51.191 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -169.7959 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) -49.9841 -DE/DX = 0.0 ! ! D6 D(8,1,2,6) 67.5974 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) -47.537 -DE/DX = 0.0 ! ! D8 D(9,1,2,5) 72.2748 -DE/DX = 0.0 ! ! D9 D(9,1,2,6) -170.1437 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -162.8388 -DE/DX = 0.0 ! ! D11 D(5,2,3,4) 79.3094 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -41.1756 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013459 -0.007556 0.003199 2 6 0 0.022547 0.006411 1.511903 3 8 0 1.356860 0.180048 1.966760 4 1 0 1.414004 -0.074751 2.892554 5 1 0 -0.608116 0.847099 1.836616 6 1 0 -0.415779 -0.919789 1.896894 7 17 0 0.740537 -1.524294 -0.681431 8 1 0 -1.005351 0.041382 -0.375176 9 1 0 0.597319 0.819419 -0.395168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508796 0.000000 3 O 2.386524 1.420365 0.000000 4 H 3.211606 1.961871 0.961916 0.000000 5 H 2.116178 1.099968 2.079188 2.460443 0.000000 6 H 2.145343 1.094621 2.087287 2.248006 1.778348 7 Cl 1.816000 2.769347 3.208979 3.915112 3.712537 8 H 1.087904 2.149154 3.329254 4.067533 2.387258 9 H 1.087877 2.151340 2.562109 3.503659 2.536671 6 7 8 9 6 H 0.000000 7 Cl 2.889680 0.000000 8 H 2.536484 2.365007 0.000000 9 H 3.050371 2.365470 1.781655 0.000000 Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] 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 -0.110909 0.846089 -0.298756 2 6 0 1.183152 0.449418 0.367972 3 8 0 1.702993 -0.704639 -0.276505 4 1 0 2.361341 -1.117365 0.290520 5 1 0 1.878834 1.295165 0.264684 6 1 0 1.014859 0.272163 1.434955 7 17 0 -1.463031 -0.309743 0.066854 8 1 0 -0.439673 1.822332 0.051098 9 1 0 -0.001242 0.857411 -1.381032 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4970499 3.2328564 2.8477919 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53676 -19.13887 -10.23962 -10.23536 -9.45081 Alpha occ. eigenvalues -- -7.21537 -7.20572 -7.20548 -1.04144 -0.85465 Alpha occ. eigenvalues -- -0.74527 -0.62396 -0.54693 -0.48707 -0.44314 Alpha occ. eigenvalues -- -0.44014 -0.39564 -0.36305 -0.30375 -0.29870 Alpha occ. eigenvalues -- -0.29199 Alpha virt. eigenvalues -- -0.00847 0.00051 0.01985 0.02931 0.03635 Alpha virt. eigenvalues -- 0.06140 0.07732 0.08075 0.09415 0.10083 Alpha virt. eigenvalues -- 0.11110 0.11868 0.15473 0.16106 0.16401 Alpha virt. eigenvalues -- 0.17942 0.19399 0.20494 0.21141 0.23421 Alpha virt. eigenvalues -- 0.24058 0.25159 0.27966 0.31181 0.37934 Alpha virt. eigenvalues -- 0.38945 0.40103 0.42291 0.45723 0.46091 Alpha virt. eigenvalues -- 0.47124 0.48672 0.49102 0.50256 0.51443 Alpha virt. eigenvalues -- 0.56222 0.57649 0.58548 0.61919 0.63277 Alpha virt. eigenvalues -- 0.67588 0.68468 0.72448 0.78205 0.79554 Alpha virt. eigenvalues -- 0.84080 0.88984 0.93478 0.98151 1.01823 Alpha virt. eigenvalues -- 1.05206 1.06477 1.10344 1.15577 1.17922 Alpha virt. eigenvalues -- 1.20848 1.25704 1.29426 1.32466 1.35686 Alpha virt. eigenvalues -- 1.46547 1.52253 1.59522 1.62898 1.69978 Alpha virt. eigenvalues -- 1.75659 1.78603 1.89052 1.98191 2.01615 Alpha virt. eigenvalues -- 2.11870 2.13694 2.18010 2.21812 2.25007 Alpha virt. eigenvalues -- 2.26336 2.29089 2.35650 2.37285 2.37487 Alpha virt. eigenvalues -- 2.39287 2.43217 2.43950 2.46391 2.52964 Alpha virt. eigenvalues -- 2.55071 2.60951 2.62644 2.72311 2.75321 Alpha virt. eigenvalues -- 2.77523 2.80602 2.93044 3.13992 3.17191 Alpha virt. eigenvalues -- 3.26341 3.30271 3.36649 3.41243 3.41761 Alpha virt. eigenvalues -- 3.44790 3.49300 3.53231 3.56283 3.71997 Alpha virt. eigenvalues -- 3.89407 4.17334 4.19961 4.42059 5.00942 Alpha virt. eigenvalues -- 5.36773 5.78688 6.86949 6.96011 7.02460 Alpha virt. eigenvalues -- 7.13874 7.30117 9.77066 23.82586 23.91817 Alpha virt. eigenvalues -- 25.91213 25.96397 26.92921 49.92795 215.76286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.350933 0.074428 -0.103579 0.015264 -0.106515 -0.030355 2 C 0.074428 5.023772 0.248230 -0.015199 0.471162 0.416851 3 O -0.103579 0.248230 8.099585 0.259675 -0.056710 -0.035469 4 H 0.015264 -0.015199 0.259675 0.482944 0.000357 -0.011881 5 H -0.106515 0.471162 -0.056710 0.000357 0.627043 -0.053480 6 H -0.030355 0.416851 -0.035469 -0.011881 -0.053480 0.600382 7 Cl 0.180470 0.022440 -0.006917 -0.001499 0.013629 -0.008794 8 H 0.406526 -0.043308 0.006561 -0.000845 -0.001314 -0.003538 9 H 0.409547 -0.046478 -0.002121 0.000067 -0.002501 0.007553 7 8 9 1 C 0.180470 0.406526 0.409547 2 C 0.022440 -0.043308 -0.046478 3 O -0.006917 0.006561 -0.002121 4 H -0.001499 -0.000845 0.000067 5 H 0.013629 -0.001314 -0.002501 6 H -0.008794 -0.003538 0.007553 7 Cl 16.933510 -0.049979 -0.041035 8 H -0.049979 0.579028 -0.037965 9 H -0.041035 -0.037965 0.556245 Mulliken charges: 1 1 C -0.196719 2 C -0.151898 3 O -0.409254 4 H 0.271118 5 H 0.108328 6 H 0.118731 7 Cl -0.041825 8 H 0.144834 9 H 0.156687 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.104802 2 C 0.075160 3 O -0.138137 7 Cl -0.041825 Electronic spatial extent (au): = 435.9431 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1842 Y= 1.6624 Z= 1.1626 Tot= 2.9810 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.9309 YY= -30.2455 ZZ= -31.8129 XY= -0.9260 XZ= 3.3047 YZ= -1.7357 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0655 YY= 0.7510 ZZ= -0.8165 XY= -0.9260 XZ= 3.3047 YZ= -1.7357 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.8127 YYY= -1.9821 ZZZ= -0.8179 XYY= 3.0202 XXY= -7.5747 XXZ= 7.2042 XZZ= 1.2631 YZZ= -0.2957 YYZ= 1.3733 XYZ= -2.4767 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -350.6834 YYYY= -110.7094 ZZZZ= -60.3005 XXXY= -14.8241 XXXZ= 12.2691 YYYX= -8.9076 YYYZ= -0.7672 ZZZX= 1.5057 ZZZY= -2.0070 XXYY= -69.7626 XXZZ= -77.0488 YYZZ= -30.4174 XXYZ= -7.0227 YYXZ= 1.4832 ZZXY= -1.6156 N-N= 1.619262438254D+02 E-N=-1.779613148205D+03 KE= 6.130100974276D+02 B after Tr= 0.088365 -0.007460 0.022511 Rot= 0.999868 -0.010897 0.011639 -0.003242 Ang= -1.86 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,2,B4,1,A3,3,D2,0 H,2,B5,1,A4,3,D3,0 Cl,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=1.50879627 B2=1.42036483 B3=0.9619157 B4=1.09996817 B5=1.09462065 B6=1.81599952 B7=1.08790387 B8=1.08787747 A1=109.08740072 A2=109.36833577 A3=107.3859119 A4=109.96499927 A5=112.47596797 A6=110.67119771 A7=110.84829845 D1=-162.83875191 D2=119.81178451 D3=-122.60672147 D4=71.41574961 D5=-169.79586139 D6=-47.5369789 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H5Cl1O1\ESSELMAN\09-M ar-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H5OCl 2-chloroethanol is omer B\\0,1\C,0.0134587173,-0.0075561738,0.0031985832\C,0.0225465778,0 .0064110529,1.5119028327\O,1.3568597484,0.1800475663,1.9667599236\H,1. 4140039742,-0.0747505583,2.8925537814\H,-0.6081155586,0.8470991858,1.8 366161129\H,-0.4157785389,-0.9197892385,1.8968943643\Cl,0.7405369824,- 1.5242940745,-0.6814309549\H,-1.0053506764,0.0413817268,-0.3751759971\ H,0.5973192538,0.8194192706,-0.3951679321\\Version=ES64L-G16RevC.01\St ate=1-A\HF=-614.7205965\RMSD=9.733e-09\RMSF=1.086e-05\Dipole=-0.770604 8,0.4382313,0.7678565\Quadrupole=-1.0144299,-1.442231,2.4566609,-1.345 3705,-0.0327676,-1.4608763\PG=C01 [X(C2H5Cl1O1)]\\@ The archive entry for this job was punched. I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 4 minutes 37.4 seconds. Elapsed time: 0 days 0 hours 4 minutes 38.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 9 20:31:59 2025. 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-1704971/236685/Gau-2753875.chk" -------------------------------- C2H5OCl 2-chloroethanol isomer B -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0134587173,-0.0075561738,0.0031985832 C,0,0.0225465778,0.0064110529,1.5119028327 O,0,1.3568597484,0.1800475663,1.9667599236 H,0,1.4140039742,-0.0747505583,2.8925537814 H,0,-0.6081155586,0.8470991858,1.8366161129 H,0,-0.4157785389,-0.9197892385,1.8968943643 Cl,0,0.7405369824,-1.5242940745,-0.6814309549 H,0,-1.0053506764,0.0413817268,-0.3751759971 H,0,0.5973192538,0.8194192706,-0.3951679321 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5088 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.816 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.0879 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4204 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.1 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0946 calculate D2E/DX2 analytically ! ! R8 R(3,4) 0.9619 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 112.476 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 110.6712 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 110.8483 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 106.3435 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 106.3779 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 109.9411 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.0874 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 107.3859 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 109.965 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 110.5266 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 111.5296 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 108.2567 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.3683 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 71.4157 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -168.7725 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) -51.191 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -169.7959 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,5) -49.9841 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,6) 67.5974 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,3) -47.537 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,5) 72.2748 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,6) -170.1437 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -162.8388 calculate D2E/DX2 analytically ! ! D11 D(5,2,3,4) 79.3094 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,4) -41.1756 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 0.013459 -0.007556 0.003199 2 6 0 0.022547 0.006411 1.511903 3 8 0 1.356860 0.180048 1.966760 4 1 0 1.414004 -0.074751 2.892554 5 1 0 -0.608116 0.847099 1.836616 6 1 0 -0.415779 -0.919789 1.896894 7 17 0 0.740537 -1.524294 -0.681431 8 1 0 -1.005351 0.041382 -0.375176 9 1 0 0.597319 0.819419 -0.395168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508796 0.000000 3 O 2.386524 1.420365 0.000000 4 H 3.211606 1.961871 0.961916 0.000000 5 H 2.116178 1.099968 2.079188 2.460443 0.000000 6 H 2.145343 1.094621 2.087287 2.248006 1.778348 7 Cl 1.816000 2.769347 3.208979 3.915112 3.712537 8 H 1.087904 2.149154 3.329254 4.067533 2.387258 9 H 1.087877 2.151340 2.562109 3.503659 2.536671 6 7 8 9 6 H 0.000000 7 Cl 2.889680 0.000000 8 H 2.536484 2.365007 0.000000 9 H 3.050371 2.365470 1.781655 0.000000 Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] 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 -0.110909 0.846089 -0.298756 2 6 0 1.183152 0.449418 0.367972 3 8 0 1.702993 -0.704639 -0.276505 4 1 0 2.361341 -1.117365 0.290520 5 1 0 1.878834 1.295165 0.264684 6 1 0 1.014859 0.272163 1.434955 7 17 0 -1.463031 -0.309743 0.066854 8 1 0 -0.439673 1.822332 0.051098 9 1 0 -0.001242 0.857411 -1.381032 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4970499 3.2328564 2.8477919 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 161.9262438254 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= 146 RedAO= T EigKep= 1.14D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236685/Gau-2753875.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=59445484. 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) = -614.720596455 A.U. after 1 cycles NFock= 1 Conv=0.63D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 146 NBasis= 146 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 146 NOA= 21 NOB= 21 NVA= 125 NVB= 125 **** Warning!!: The largest alpha MO coefficient is 0.27270067D+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=59449614. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 8.75D-15 3.33D-09 XBig12= 3.24D+01 2.38D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 8.75D-15 3.33D-09 XBig12= 3.76D+00 4.03D-01. 27 vectors produced by pass 2 Test12= 8.75D-15 3.33D-09 XBig12= 7.32D-02 5.18D-02. 27 vectors produced by pass 3 Test12= 8.75D-15 3.33D-09 XBig12= 1.80D-04 3.10D-03. 27 vectors produced by pass 4 Test12= 8.75D-15 3.33D-09 XBig12= 6.14D-07 1.30D-04. 17 vectors produced by pass 5 Test12= 8.75D-15 3.33D-09 XBig12= 1.06D-09 5.09D-06. 5 vectors produced by pass 6 Test12= 8.75D-15 3.33D-09 XBig12= 9.78D-13 1.73D-07. 3 vectors produced by pass 7 Test12= 8.75D-15 3.33D-09 XBig12= 1.09D-15 4.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 160 with 30 vectors. Isotropic polarizability for W= 0.000000 43.85 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53676 -19.13887 -10.23962 -10.23536 -9.45081 Alpha occ. eigenvalues -- -7.21537 -7.20572 -7.20548 -1.04144 -0.85465 Alpha occ. eigenvalues -- -0.74527 -0.62396 -0.54693 -0.48707 -0.44314 Alpha occ. eigenvalues -- -0.44014 -0.39564 -0.36305 -0.30375 -0.29870 Alpha occ. eigenvalues -- -0.29199 Alpha virt. eigenvalues -- -0.00847 0.00051 0.01985 0.02931 0.03635 Alpha virt. eigenvalues -- 0.06140 0.07732 0.08075 0.09415 0.10083 Alpha virt. eigenvalues -- 0.11110 0.11868 0.15473 0.16106 0.16401 Alpha virt. eigenvalues -- 0.17942 0.19399 0.20494 0.21141 0.23421 Alpha virt. eigenvalues -- 0.24058 0.25159 0.27966 0.31181 0.37934 Alpha virt. eigenvalues -- 0.38945 0.40103 0.42291 0.45723 0.46091 Alpha virt. eigenvalues -- 0.47124 0.48672 0.49102 0.50256 0.51443 Alpha virt. eigenvalues -- 0.56222 0.57649 0.58548 0.61919 0.63277 Alpha virt. eigenvalues -- 0.67588 0.68468 0.72448 0.78205 0.79554 Alpha virt. eigenvalues -- 0.84080 0.88984 0.93478 0.98151 1.01823 Alpha virt. eigenvalues -- 1.05206 1.06477 1.10344 1.15577 1.17922 Alpha virt. eigenvalues -- 1.20848 1.25704 1.29426 1.32466 1.35686 Alpha virt. eigenvalues -- 1.46547 1.52253 1.59522 1.62898 1.69978 Alpha virt. eigenvalues -- 1.75659 1.78603 1.89052 1.98191 2.01615 Alpha virt. eigenvalues -- 2.11870 2.13694 2.18010 2.21812 2.25007 Alpha virt. eigenvalues -- 2.26336 2.29089 2.35650 2.37285 2.37487 Alpha virt. eigenvalues -- 2.39287 2.43217 2.43950 2.46391 2.52964 Alpha virt. eigenvalues -- 2.55071 2.60951 2.62644 2.72311 2.75321 Alpha virt. eigenvalues -- 2.77523 2.80602 2.93044 3.13992 3.17191 Alpha virt. eigenvalues -- 3.26341 3.30271 3.36649 3.41243 3.41761 Alpha virt. eigenvalues -- 3.44790 3.49300 3.53231 3.56283 3.71997 Alpha virt. eigenvalues -- 3.89407 4.17334 4.19961 4.42059 5.00942 Alpha virt. eigenvalues -- 5.36773 5.78688 6.86949 6.96011 7.02460 Alpha virt. eigenvalues -- 7.13874 7.30117 9.77066 23.82586 23.91817 Alpha virt. eigenvalues -- 25.91213 25.96397 26.92921 49.92795 215.76286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.350934 0.074428 -0.103579 0.015264 -0.106515 -0.030355 2 C 0.074428 5.023772 0.248230 -0.015199 0.471162 0.416852 3 O -0.103579 0.248230 8.099585 0.259675 -0.056710 -0.035469 4 H 0.015264 -0.015199 0.259675 0.482944 0.000357 -0.011881 5 H -0.106515 0.471162 -0.056710 0.000357 0.627043 -0.053480 6 H -0.030355 0.416852 -0.035469 -0.011881 -0.053480 0.600382 7 Cl 0.180470 0.022440 -0.006917 -0.001499 0.013629 -0.008794 8 H 0.406526 -0.043308 0.006561 -0.000845 -0.001314 -0.003538 9 H 0.409547 -0.046478 -0.002121 0.000067 -0.002501 0.007553 7 8 9 1 C 0.180470 0.406526 0.409547 2 C 0.022440 -0.043308 -0.046478 3 O -0.006917 0.006561 -0.002121 4 H -0.001499 -0.000845 0.000067 5 H 0.013629 -0.001314 -0.002501 6 H -0.008794 -0.003538 0.007553 7 Cl 16.933509 -0.049979 -0.041035 8 H -0.049979 0.579028 -0.037965 9 H -0.041035 -0.037965 0.556245 Mulliken charges: 1 1 C -0.196720 2 C -0.151898 3 O -0.409254 4 H 0.271118 5 H 0.108328 6 H 0.118731 7 Cl -0.041825 8 H 0.144834 9 H 0.156687 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.104801 2 C 0.075160 3 O -0.138137 7 Cl -0.041825 APT charges: 1 1 C 0.345282 2 C 0.445503 3 O -0.600718 4 H 0.259420 5 H -0.068529 6 H -0.034406 7 Cl -0.322633 8 H -0.014740 9 H -0.009180 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.321362 2 C 0.342568 3 O -0.341297 7 Cl -0.322633 Electronic spatial extent (au): = 435.9431 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1842 Y= 1.6624 Z= 1.1626 Tot= 2.9810 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.9309 YY= -30.2455 ZZ= -31.8129 XY= -0.9260 XZ= 3.3047 YZ= -1.7357 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0655 YY= 0.7510 ZZ= -0.8165 XY= -0.9260 XZ= 3.3047 YZ= -1.7357 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.8127 YYY= -1.9821 ZZZ= -0.8179 XYY= 3.0202 XXY= -7.5747 XXZ= 7.2042 XZZ= 1.2631 YZZ= -0.2957 YYZ= 1.3733 XYZ= -2.4767 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -350.6834 YYYY= -110.7094 ZZZZ= -60.3005 XXXY= -14.8241 XXXZ= 12.2691 YYYX= -8.9076 YYYZ= -0.7672 ZZZX= 1.5057 ZZZY= -2.0070 XXYY= -69.7626 XXZZ= -77.0488 YYZZ= -30.4174 XXYZ= -7.0227 YYXZ= 1.4832 ZZXY= -1.6156 N-N= 1.619262438254D+02 E-N=-1.779613135201D+03 KE= 6.130100917484D+02 Exact polarizability: 50.704 3.480 43.039 -0.080 -0.568 37.808 Approx polarizability: 65.555 6.865 61.792 -1.349 -1.143 54.674 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 --- -4.1901 -2.0754 0.0026 0.0038 0.0039 7.1871 Low frequencies --- 133.7823 144.1202 286.3388 Diagonal vibrational polarizability: 90.0693080 56.1507002 29.5233830 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 -- 133.7822 144.1200 286.3388 Red. masses -- 4.6418 1.0925 2.5227 Frc consts -- 0.0489 0.0134 0.1219 IR Inten -- 22.5419 101.8384 1.9851 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.16 -0.09 0.01 -0.04 -0.00 0.03 0.00 -0.15 2 6 -0.03 -0.11 0.06 0.00 -0.02 0.02 -0.15 -0.05 0.13 3 8 0.34 0.13 -0.10 0.01 -0.02 0.02 -0.13 0.05 -0.06 4 1 -0.21 -0.27 0.24 0.72 0.55 -0.39 -0.05 0.02 -0.18 5 1 -0.14 0.02 0.38 -0.02 -0.00 0.03 -0.05 -0.09 0.50 6 1 -0.19 -0.37 -0.01 -0.01 -0.04 0.02 -0.45 -0.31 0.04 7 17 -0.15 0.06 0.05 -0.03 0.02 -0.00 0.11 0.01 0.04 8 1 0.08 -0.07 -0.31 0.03 -0.02 -0.03 -0.02 0.08 -0.41 9 1 0.11 -0.38 -0.08 0.03 -0.06 -0.00 0.20 -0.27 -0.13 4 5 6 A A A Frequencies -- 460.7770 653.9412 859.6608 Red. masses -- 2.4845 4.7450 2.0229 Frc consts -- 0.3108 1.1955 0.8808 IR Inten -- 16.3161 35.4020 13.4006 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.12 0.05 0.24 0.35 -0.17 0.15 -0.17 -0.07 2 6 0.16 0.11 0.11 0.12 0.03 0.01 0.01 -0.03 -0.07 3 8 -0.13 0.08 -0.05 0.00 -0.03 0.01 -0.08 0.12 0.05 4 1 -0.14 -0.18 -0.23 0.04 -0.02 -0.03 -0.09 -0.00 -0.04 5 1 0.14 0.10 -0.13 0.41 -0.14 0.45 -0.06 0.06 0.08 6 1 0.40 0.19 0.16 -0.33 -0.13 -0.09 -0.25 0.03 -0.09 7 17 -0.06 -0.02 -0.02 -0.13 -0.13 0.05 -0.01 0.01 0.01 8 1 0.01 -0.01 -0.37 0.11 0.24 -0.01 0.22 -0.39 0.61 9 1 0.35 -0.50 0.07 0.04 0.32 -0.18 -0.11 0.48 -0.09 7 8 9 A A A Frequencies -- 958.1772 1037.9233 1082.0581 Red. masses -- 2.0238 1.6098 3.5304 Frc consts -- 1.0947 1.0218 2.4354 IR Inten -- 9.1418 0.3667 99.1062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.07 -0.07 -0.02 0.02 -0.14 0.15 -0.09 0.08 2 6 0.19 0.11 0.06 -0.05 -0.01 0.16 -0.15 0.30 0.01 3 8 -0.00 -0.05 0.00 0.04 -0.03 -0.03 0.04 -0.20 -0.13 4 1 0.06 -0.21 -0.18 0.08 -0.27 -0.24 -0.04 0.26 0.34 5 1 0.36 -0.00 0.49 -0.15 0.01 -0.37 -0.12 0.28 0.27 6 1 -0.20 -0.17 -0.04 0.29 0.33 0.26 -0.38 0.04 -0.08 7 17 0.01 0.02 -0.01 -0.00 0.00 0.02 -0.01 0.00 0.01 8 1 -0.41 -0.21 0.07 -0.20 -0.16 0.18 -0.20 -0.24 0.16 9 1 -0.39 0.14 -0.09 0.27 0.45 -0.11 0.38 0.12 0.10 10 11 12 A A A Frequencies -- 1174.9083 1263.1936 1293.7375 Red. masses -- 1.0957 1.1083 1.2259 Frc consts -- 0.8911 1.0419 1.2090 IR Inten -- 4.4157 8.2878 40.4590 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.02 -0.05 0.00 -0.02 -0.03 -0.03 -0.07 2 6 -0.04 0.05 0.04 0.03 0.04 -0.03 0.01 0.03 0.09 3 8 0.03 -0.02 -0.01 -0.01 -0.03 0.03 -0.02 -0.02 -0.05 4 1 0.09 -0.34 -0.32 0.05 -0.22 -0.18 -0.12 0.44 0.42 5 1 -0.04 0.03 -0.04 -0.46 0.49 0.19 0.08 -0.04 0.04 6 1 -0.32 0.37 0.05 0.20 -0.37 -0.08 0.38 -0.13 0.13 7 17 0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 8 1 0.49 0.16 0.04 0.36 0.16 -0.02 0.50 0.11 0.07 9 1 -0.47 -0.19 -0.02 0.24 0.14 0.00 -0.36 0.07 -0.10 13 14 15 A A A Frequencies -- 1328.0433 1445.7586 1468.6061 Red. masses -- 1.1827 1.3980 1.1280 Frc consts -- 1.2289 1.7217 1.4334 IR Inten -- 30.5050 1.4482 8.0987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.04 0.01 0.03 -0.00 -0.01 -0.05 0.06 -0.05 2 6 0.01 0.03 -0.02 -0.14 0.09 -0.05 0.04 -0.01 0.01 3 8 0.01 0.01 -0.00 0.02 0.01 0.05 -0.00 -0.01 -0.01 4 1 0.00 0.02 0.00 0.09 -0.28 -0.26 -0.02 0.07 0.07 5 1 0.40 -0.31 -0.00 0.40 -0.35 0.11 -0.06 0.07 -0.03 6 1 -0.24 0.14 -0.03 0.54 -0.38 -0.03 -0.10 0.03 -0.00 7 17 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 1 0.45 0.17 -0.02 0.04 -0.08 0.20 0.06 -0.18 0.67 9 1 0.60 0.23 0.07 -0.04 -0.17 -0.01 0.26 -0.64 -0.02 16 17 18 A A A Frequencies -- 1501.7507 2967.5541 3035.7729 Red. masses -- 1.0832 1.0671 1.0940 Frc consts -- 1.4394 5.5365 5.9404 IR Inten -- 6.2644 52.4867 23.4291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 2 6 -0.02 -0.05 -0.06 -0.05 -0.05 -0.01 0.02 0.03 -0.08 3 8 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 1 -0.00 0.02 0.01 0.00 -0.01 -0.00 -0.01 -0.00 -0.01 5 1 -0.01 0.07 0.69 0.62 0.73 -0.11 -0.15 -0.17 0.01 6 1 0.35 0.60 0.13 -0.05 -0.06 0.25 -0.14 -0.17 0.94 7 17 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 1 -0.02 -0.01 0.01 0.01 -0.04 -0.02 -0.01 0.02 0.01 9 1 0.06 -0.01 0.01 -0.00 0.00 0.02 0.01 -0.00 -0.11 19 20 21 A A A Frequencies -- 3087.2599 3145.5654 3852.4756 Red. masses -- 1.0577 1.1104 1.0669 Frc consts -- 5.9397 6.4735 9.3290 IR Inten -- 17.7198 4.3235 47.3088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.04 0.02 -0.05 -0.08 0.00 0.00 0.00 2 6 0.01 0.01 -0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 3 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.04 0.03 -0.04 4 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.68 -0.44 0.58 5 1 -0.05 -0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 1 -0.01 -0.01 0.07 -0.01 -0.01 0.07 0.00 -0.00 0.00 7 17 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 8 1 0.23 -0.64 -0.25 -0.22 0.61 0.22 -0.00 -0.00 -0.00 9 1 -0.06 0.01 0.68 -0.06 -0.01 0.72 0.00 -0.00 0.00 ------------------- - 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 8 and mass 15.99491 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 17 and mass 34.96885 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 80.00289 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 133.713754 558.249724 633.733536 X 0.999781 -0.006918 0.019737 Y 0.007522 0.999501 -0.030690 Z -0.019515 0.030832 0.999334 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.64776 0.15515 0.13667 Rotational constants (GHZ): 13.49705 3.23286 2.84779 Zero-point vibrational energy 186506.2 (Joules/Mol) 44.57606 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 192.48 207.36 411.98 662.96 940.88 (Kelvin) 1236.86 1378.60 1493.34 1556.84 1690.43 1817.45 1861.40 1910.76 2080.12 2113.00 2160.68 4269.65 4367.80 4441.88 4525.77 5542.85 Zero-point correction= 0.071036 (Hartree/Particle) Thermal correction to Energy= 0.076254 Thermal correction to Enthalpy= 0.077198 Thermal correction to Gibbs Free Energy= 0.042385 Sum of electronic and zero-point Energies= -614.649560 Sum of electronic and thermal Energies= -614.644343 Sum of electronic and thermal Enthalpies= -614.643398 Sum of electronic and thermal Free Energies= -614.678212 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 47.850 16.286 73.271 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.053 Rotational 0.889 2.981 25.362 Vibrational 46.073 10.325 8.856 Vibration 1 0.613 1.920 2.891 Vibration 2 0.616 1.909 2.748 Vibration 3 0.684 1.699 1.496 Vibration 4 0.819 1.337 0.764 Q Log10(Q) Ln(Q) Total Bot 0.319519D-19 -19.495504 -44.890056 Total V=0 0.150999D+14 13.178974 30.345708 Vib (Bot) 0.145909D-31 -31.835917 -73.304909 Vib (Bot) 1 0.152239D+01 0.182527 0.420284 Vib (Bot) 2 0.140929D+01 0.148999 0.343084 Vib (Bot) 3 0.669183D+00 -0.174455 -0.401698 Vib (Bot) 4 0.368895D+00 -0.433097 -0.997243 Vib (V=0) 0.689541D+01 0.838560 1.930856 Vib (V=0) 1 0.210240D+01 0.322715 0.743079 Vib (V=0) 2 0.199536D+01 0.300020 0.690822 Vib (V=0) 3 0.133535D+01 0.125594 0.289191 Vib (V=0) 4 0.112136D+01 0.049744 0.114539 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281263D+08 7.449112 17.152215 Rotational 0.778576D+05 4.891301 11.262637 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005297 -0.000014167 -0.000010932 2 6 0.000042351 0.000010220 0.000009303 3 8 -0.000022090 -0.000006032 -0.000000372 4 1 0.000007373 0.000002219 0.000000661 5 1 -0.000007518 -0.000001651 0.000000347 6 1 -0.000011015 -0.000002559 -0.000003546 7 17 -0.000002020 0.000005099 0.000003833 8 1 -0.000000395 0.000004338 -0.000001253 9 1 -0.000001388 0.000002533 0.000001959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042351 RMS 0.000010877 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014330 RMS 0.000004955 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 --- 0.00071 0.00355 0.04276 0.04855 0.05747 Eigenvalues --- 0.06233 0.10150 0.11771 0.12657 0.13432 Eigenvalues --- 0.15965 0.20066 0.21273 0.24188 0.30230 Eigenvalues --- 0.31126 0.32395 0.34233 0.34715 0.38331 Eigenvalues --- 0.53396 Angle between quadratic step and forces= 78.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020585 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85121 0.00001 0.00000 0.00003 0.00003 2.85124 R2 3.43174 -0.00001 0.00000 -0.00005 -0.00005 3.43169 R3 2.05584 0.00000 0.00000 0.00000 0.00000 2.05584 R4 2.05579 0.00000 0.00000 0.00000 0.00000 2.05580 R5 2.68410 -0.00001 0.00000 -0.00010 -0.00010 2.68400 R6 2.07864 0.00000 0.00000 0.00002 0.00002 2.07866 R7 2.06853 0.00001 0.00000 0.00003 0.00003 2.06857 R8 1.81776 0.00000 0.00000 0.00000 0.00000 1.81776 A1 1.96308 -0.00000 0.00000 -0.00000 -0.00000 1.96307 A2 1.93158 0.00000 0.00000 -0.00001 -0.00001 1.93157 A3 1.93467 -0.00000 0.00000 -0.00003 -0.00003 1.93464 A4 1.85604 0.00000 0.00000 0.00004 0.00004 1.85609 A5 1.85664 0.00000 0.00000 0.00003 0.00003 1.85667 A6 1.91884 -0.00000 0.00000 -0.00003 -0.00003 1.91880 A7 1.90393 0.00001 0.00000 0.00002 0.00002 1.90396 A8 1.87424 -0.00000 0.00000 -0.00004 -0.00004 1.87420 A9 1.91925 -0.00001 0.00000 -0.00008 -0.00008 1.91917 A10 1.92905 0.00000 0.00000 0.00009 0.00009 1.92914 A11 1.94656 0.00000 0.00000 0.00008 0.00008 1.94664 A12 1.88944 -0.00000 0.00000 -0.00008 -0.00008 1.88936 A13 1.90884 0.00001 0.00000 0.00009 0.00009 1.90892 D1 1.24644 -0.00000 0.00000 -0.00009 -0.00009 1.24635 D2 -2.94564 0.00000 0.00000 0.00000 0.00000 -2.94563 D3 -0.89345 -0.00001 0.00000 -0.00016 -0.00016 -0.89361 D4 -2.96350 0.00000 0.00000 -0.00004 -0.00004 -2.96354 D5 -0.87239 0.00001 0.00000 0.00005 0.00005 -0.87233 D6 1.17980 -0.00000 0.00000 -0.00011 -0.00011 1.17969 D7 -0.82968 -0.00000 0.00000 -0.00011 -0.00011 -0.82978 D8 1.26143 0.00000 0.00000 -0.00001 -0.00001 1.26142 D9 -2.96957 -0.00000 0.00000 -0.00017 -0.00017 -2.96974 D10 -2.84207 0.00000 0.00000 -0.00089 -0.00089 -2.84296 D11 1.38421 -0.00000 0.00000 -0.00091 -0.00091 1.38330 D12 -0.71865 -0.00000 0.00000 -0.00092 -0.00092 -0.71957 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000848 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-4.746820D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5088 -DE/DX = 0.0 ! ! R2 R(1,7) 1.816 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0879 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0879 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4204 -DE/DX = 0.0 ! ! R6 R(2,5) 1.1 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0946 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9619 -DE/DX = 0.0 ! ! A1 A(2,1,7) 112.476 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.6712 -DE/DX = 0.0 ! ! A3 A(2,1,9) 110.8483 -DE/DX = 0.0 ! ! A4 A(7,1,8) 106.3435 -DE/DX = 0.0 ! ! A5 A(7,1,9) 106.3779 -DE/DX = 0.0 ! ! A6 A(8,1,9) 109.9411 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.0874 -DE/DX = 0.0 ! ! A8 A(1,2,5) 107.3859 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.965 -DE/DX = 0.0 ! ! A10 A(3,2,5) 110.5266 -DE/DX = 0.0 ! ! A11 A(3,2,6) 111.5296 -DE/DX = 0.0 ! ! A12 A(5,2,6) 108.2567 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.3683 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 71.4157 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -168.7725 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) -51.191 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -169.7959 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) -49.9841 -DE/DX = 0.0 ! ! D6 D(8,1,2,6) 67.5974 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) -47.537 -DE/DX = 0.0 ! ! D8 D(9,1,2,5) 72.2748 -DE/DX = 0.0 ! ! D9 D(9,1,2,6) -170.1437 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -162.8388 -DE/DX = 0.0 ! ! D11 D(5,2,3,4) 79.3094 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -41.1756 -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 0.117281D+01 0.298098D+01 0.994348D+01 x -0.770604D+00 -0.195868D+01 -0.653345D+01 y 0.438230D+00 0.111387D+01 0.371546D+01 z 0.767856D+00 0.195170D+01 0.651016D+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 0.438505D+02 0.649798D+01 0.722997D+01 aniso 0.127885D+02 0.189506D+01 0.210854D+01 xx 0.407950D+02 0.604520D+01 0.672619D+01 yx -0.352157D+01 -0.521842D+00 -0.580628D+00 yy 0.446955D+02 0.662319D+01 0.736929D+01 zx -0.853770D+00 -0.126516D+00 -0.140768D+00 zy 0.582380D+01 0.862999D+00 0.960215D+00 zz 0.460610D+02 0.682554D+01 0.759444D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.02065050 -0.01155921 -0.01808927 6 1.91055873 -1.05015819 1.84710974 8 4.38763644 -0.69677821 0.87571680 1 5.54552949 -1.77534112 1.77027092 1 1.66862262 -0.00164764 3.62554471 1 1.51669347 -3.04748713 2.21368447 17 -0.23919844 -1.94864764 -2.83890800 1 -1.85839620 0.05463318 0.81334421 1 0.57335449 1.86433350 -0.65198150 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.117281D+01 0.298098D+01 0.994348D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.117281D+01 0.298098D+01 0.994348D+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 0.438505D+02 0.649798D+01 0.722997D+01 aniso 0.127885D+02 0.189506D+01 0.210854D+01 xx 0.426883D+02 0.632575D+01 0.703835D+01 yx 0.109708D+00 0.162570D-01 0.180884D-01 yy 0.399531D+02 0.592044D+01 0.658738D+01 zx 0.380342D+01 0.563609D+00 0.627099D+00 zy 0.435514D+01 0.645365D+00 0.718065D+00 zz 0.489101D+02 0.724773D+01 0.806419D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H5Cl1O1\ESSELMAN\09-M ar-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C2H5OCl 2-chloroethanol isomer B\\0,1\C,0.0134587173,- 0.0075561738,0.0031985832\C,0.0225465778,0.0064110529,1.5119028327\O,1 .3568597484,0.1800475663,1.9667599236\H,1.4140039742,-0.0747505583,2.8 925537814\H,-0.6081155586,0.8470991858,1.8366161129\H,-0.4157785389,-0 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BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES. Job cpu time: 0 days 0 hours 3 minutes 43.3 seconds. Elapsed time: 0 days 0 hours 3 minutes 43.9 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 9 20:35:43 2025.