Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379199/Gau-8121.inp" -scrdir="/scratch/webmo-13362/379199/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8122. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=6GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-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; --------------------------------- C4H7O2Cl (R)-2-chlorobutyric acid --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 O 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 Cl 3 B8 2 A7 1 D6 0 H 2 B9 1 A8 3 D7 0 H 2 B10 1 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.5 B5 1.05 B6 1.275 B7 1.09 B8 1.76 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 A1 109.47122 A2 109.47122 A3 120. A4 120. A5 120. A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 D1 180. D2 180. D3 180. D4 0. D5 -60. D6 60. D7 120. D8 -120. D9 180. D10 -60. D11 60. 9 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,12) 1.09 estimate D2E/DX2 ! ! R3 R(1,13) 1.09 estimate D2E/DX2 ! ! R4 R(1,14) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,10) 1.09 estimate D2E/DX2 ! ! R7 R(2,11) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,8) 1.09 estimate D2E/DX2 ! ! R10 R(3,9) 1.76 estimate D2E/DX2 ! ! R11 R(4,5) 1.5 estimate D2E/DX2 ! ! R12 R(4,7) 1.275 estimate D2E/DX2 ! ! R13 R(5,6) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(12,1,13) 109.4712 estimate D2E/DX2 ! ! A5 A(12,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(13,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,10) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,11) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,10) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,11) 109.4712 estimate D2E/DX2 ! ! A12 A(10,2,11) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,9) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,8) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,3,9) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A20 A(3,4,7) 120.0 estimate D2E/DX2 ! ! A21 A(5,4,7) 120.0 estimate D2E/DX2 ! ! A22 A(4,5,6) 120.0 estimate D2E/DX2 ! ! D1 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(12,1,2,10) -60.0 estimate D2E/DX2 ! ! D3 D(12,1,2,11) 60.0 estimate D2E/DX2 ! ! D4 D(13,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(13,1,2,10) 60.0 estimate D2E/DX2 ! ! D6 D(13,1,2,11) 180.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(14,1,2,10) 180.0 estimate D2E/DX2 ! ! D9 D(14,1,2,11) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,8) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 60.0 estimate D2E/DX2 ! ! D13 D(10,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(10,2,3,8) 180.0 estimate D2E/DX2 ! ! D15 D(10,2,3,9) -60.0 estimate D2E/DX2 ! ! D16 D(11,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(11,2,3,8) 60.0 estimate D2E/DX2 ! ! D18 D(11,2,3,9) 180.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,7) 0.0 estimate D2E/DX2 ! ! D21 D(8,3,4,5) 60.0 estimate D2E/DX2 ! ! D22 D(8,3,4,7) -120.0 estimate D2E/DX2 ! ! D23 D(9,3,4,5) -60.0 estimate D2E/DX2 ! ! D24 D(9,3,4,7) 120.0 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D26 D(7,4,5,6) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 71 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 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 1.451926 0.000000 3.593333 5 8 0 2.750964 0.000000 4.343333 6 1 0 2.750964 0.000000 5.393333 7 8 0 0.347744 0.000000 4.230833 8 1 0 1.965757 -0.889981 1.690000 9 17 0 2.281598 1.437034 1.466667 10 1 0 -0.513831 0.889981 1.903333 11 1 0 -0.513831 -0.889981 1.903333 12 1 0 -1.027662 0.000000 -0.363333 13 1 0 0.513831 0.889981 -0.363333 14 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.875582 2.514809 1.540000 0.000000 5 O 5.141240 3.927656 2.632793 1.500000 0.000000 6 H 6.054407 4.734552 3.583727 2.219797 1.050000 7 O 4.245100 2.713210 2.441460 1.275000 2.405852 8 H 2.740870 2.163046 1.090000 2.163046 2.906681 9 Cl 3.069506 2.697431 1.760000 2.697431 3.249705 10 H 2.163046 1.090000 2.163046 2.740870 4.171876 11 H 2.163046 1.090000 2.163046 2.740870 4.171876 12 H 1.090000 2.163046 3.462461 4.669429 6.035787 13 H 1.090000 2.163046 2.740870 4.162607 5.286733 14 H 1.090000 2.163046 2.740870 4.162607 5.286733 6 7 8 9 10 6 H 0.000000 7 O 2.669621 0.000000 8 H 3.888868 3.140998 0.000000 9 Cl 4.207622 3.666807 2.358948 0.000000 10 H 4.861178 2.636595 3.059760 2.881730 0.000000 11 H 4.861178 2.636595 2.488748 3.663345 1.779963 12 H 6.886017 4.795634 3.737486 4.045388 2.488748 13 H 6.239875 4.682523 3.080996 2.602531 2.488748 14 H 6.239875 4.682523 2.514809 3.448028 3.059760 11 12 13 14 11 H 0.000000 12 H 2.488748 0.000000 13 H 3.059760 1.779963 0.000000 14 H 2.488748 1.779963 1.779963 0.000000 Stoichiometry C4H7ClO2 Framework group C1[X(C4H7ClO2)] Deg. of freedom 36 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 2.572887 -0.655288 0.270476 2 6 0 1.135544 -1.071428 -0.093494 3 6 0 0.146595 -0.013599 0.430507 4 6 0 -1.290748 -0.429739 0.066537 5 8 0 -2.446901 0.438142 0.466650 6 1 0 -3.426908 0.154410 0.218489 7 8 0 -1.498024 -1.511969 -0.574898 8 1 0 0.238825 0.064980 1.513751 9 17 0 0.510123 1.544058 -0.303763 10 1 0 1.043315 -1.150007 -1.176739 11 1 0 0.910404 -2.036113 0.361252 12 1 0 3.272857 -1.404011 -0.100408 13 1 0 2.798027 0.309397 -0.184271 14 1 0 2.665116 -0.576709 1.353720 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9364192 1.5949479 1.1305672 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 370.4447248040 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 123 RedAO= T EigKep= 3.13D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=30101346. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.257984965 A.U. after 15 cycles NFock= 15 Conv=0.62D-08 -V/T= 2.0061 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54986 -19.19603 -19.16340 -10.35354 -10.28087 Alpha occ. eigenvalues -- -10.20300 -10.18248 -9.46721 -7.23141 -7.22108 Alpha occ. eigenvalues -- -7.22097 -1.05327 -0.98701 -0.89105 -0.77958 Alpha occ. eigenvalues -- -0.71481 -0.62884 -0.57842 -0.51696 -0.49168 Alpha occ. eigenvalues -- -0.47156 -0.43940 -0.43615 -0.39412 -0.38292 Alpha occ. eigenvalues -- -0.37296 -0.36512 -0.35854 -0.31911 -0.31366 Alpha occ. eigenvalues -- -0.30767 -0.27933 Alpha virt. eigenvalues -- -0.04525 0.02632 0.03962 0.09408 0.11713 Alpha virt. eigenvalues -- 0.13885 0.15533 0.16269 0.17151 0.17843 Alpha virt. eigenvalues -- 0.19509 0.22740 0.27489 0.31185 0.38827 Alpha virt. eigenvalues -- 0.43485 0.45125 0.48096 0.51035 0.52487 Alpha virt. eigenvalues -- 0.53743 0.54774 0.57695 0.59198 0.60682 Alpha virt. eigenvalues -- 0.63053 0.66231 0.69172 0.75862 0.76733 Alpha virt. eigenvalues -- 0.81217 0.82980 0.83493 0.86274 0.86590 Alpha virt. eigenvalues -- 0.87521 0.89238 0.90370 0.93339 0.93688 Alpha virt. eigenvalues -- 0.94665 0.96861 0.99259 1.03516 1.04297 Alpha virt. eigenvalues -- 1.06882 1.11424 1.12662 1.16757 1.27077 Alpha virt. eigenvalues -- 1.37731 1.40223 1.41538 1.45032 1.54805 Alpha virt. eigenvalues -- 1.59279 1.63902 1.71261 1.73676 1.74533 Alpha virt. eigenvalues -- 1.77428 1.83101 1.85056 1.88775 1.91094 Alpha virt. eigenvalues -- 1.94151 1.94433 1.99856 2.03219 2.06472 Alpha virt. eigenvalues -- 2.15054 2.22145 2.27287 2.32081 2.32769 Alpha virt. eigenvalues -- 2.37094 2.38472 2.52189 2.52739 2.56312 Alpha virt. eigenvalues -- 2.66079 2.78072 2.89819 2.95509 3.74799 Alpha virt. eigenvalues -- 3.93187 4.09086 4.22561 4.28386 4.36901 Alpha virt. eigenvalues -- 4.53196 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.118832 0.348743 -0.048942 0.005124 -0.000011 0.000001 2 C 0.348743 5.037399 0.339063 -0.037285 0.001811 -0.000108 3 C -0.048942 0.339063 5.355997 0.284035 -0.062917 0.004244 4 C 0.005124 -0.037285 0.284035 4.476173 0.239555 -0.001802 5 O -0.000011 0.001811 -0.062917 0.239555 8.293699 0.208183 6 H 0.000001 -0.000108 0.004244 -0.001802 0.208183 0.368648 7 O 0.000846 0.002931 -0.076557 0.504297 -0.063462 0.004164 8 H -0.003616 -0.038935 0.351149 -0.031191 0.001511 -0.000150 9 Cl -0.015860 -0.066700 0.225818 -0.050795 0.004459 -0.000420 10 H -0.037772 0.384327 -0.039672 -0.003674 0.000025 0.000000 11 H -0.037481 0.369994 -0.029760 -0.002295 0.000012 -0.000001 12 H 0.375208 -0.028551 0.004603 -0.000083 0.000000 0.000000 13 H 0.379228 -0.031965 -0.009090 0.000035 0.000000 0.000000 14 H 0.374992 -0.036609 -0.005449 0.000014 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000846 -0.003616 -0.015860 -0.037772 -0.037481 0.375208 2 C 0.002931 -0.038935 -0.066700 0.384327 0.369994 -0.028551 3 C -0.076557 0.351149 0.225818 -0.039672 -0.029760 0.004603 4 C 0.504297 -0.031191 -0.050795 -0.003674 -0.002295 -0.000083 5 O -0.063462 0.001511 0.004459 0.000025 0.000012 0.000000 6 H 0.004164 -0.000150 -0.000420 0.000000 -0.000001 0.000000 7 O 8.053182 0.001291 0.001402 0.003639 0.002741 -0.000005 8 H 0.001291 0.540429 -0.045086 0.005189 -0.002091 -0.000098 9 Cl 0.001402 -0.045086 16.947143 0.000177 0.005628 0.000258 10 H 0.003639 0.005189 0.000177 0.539671 -0.027027 -0.002935 11 H 0.002741 -0.002091 0.005628 -0.027027 0.553220 -0.002430 12 H -0.000005 -0.000098 0.000258 -0.002935 -0.002430 0.552938 13 H -0.000010 -0.000126 0.011120 -0.003677 0.004557 -0.025905 14 H -0.000007 0.005477 -0.000089 0.004914 -0.003621 -0.028141 13 14 1 C 0.379228 0.374992 2 C -0.031965 -0.036609 3 C -0.009090 -0.005449 4 C 0.000035 0.000014 5 O 0.000000 0.000000 6 H 0.000000 0.000000 7 O -0.000010 -0.000007 8 H -0.000126 0.005477 9 Cl 0.011120 -0.000089 10 H -0.003677 0.004914 11 H 0.004557 -0.003621 12 H -0.025905 -0.028141 13 H 0.530313 -0.029023 14 H -0.029023 0.573673 Mulliken charges: 1 1 C -0.459291 2 C -0.244116 3 C -0.292521 4 C 0.617890 5 O -0.622864 6 H 0.417242 7 O -0.434453 8 H 0.216246 9 Cl -0.017055 10 H 0.176815 11 H 0.168553 12 H 0.155141 13 H 0.174543 14 H 0.143871 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014264 2 C 0.101252 3 C -0.076276 4 C 0.617890 5 O -0.205622 7 O -0.434453 9 Cl -0.017055 Electronic spatial extent (au): = 1032.2458 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0905 Y= -0.4394 Z= 1.2080 Tot= 1.2886 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1586 YY= -53.4300 ZZ= -48.0774 XY= -2.4706 XZ= -0.5013 YZ= -2.3387 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3967 YY= -5.8746 ZZ= -0.5221 XY= -2.4706 XZ= -0.5013 YZ= -2.3387 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -53.6971 YYY= 6.0808 ZZZ= 0.3017 XYY= 4.9342 XXY= 1.0314 XXZ= -1.2652 XZZ= -1.4442 YZZ= 0.7468 YYZ= 0.6970 XYZ= 3.8493 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -610.6152 YYYY= -393.2431 ZZZZ= -99.3220 XXXY= -2.4227 XXXZ= -10.4255 YYYX= -1.3181 YYYZ= -8.4821 ZZZX= 0.2930 ZZZY= 1.7926 XXYY= -206.7464 XXZZ= -153.5995 YYZZ= -83.3243 XXYZ= -5.4034 YYXZ= -6.6886 ZZXY= 1.8786 N-N= 3.704447248040D+02 E-N=-2.551473567871D+03 KE= 7.625754677767D+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 -0.002649075 0.000158893 0.010819220 2 6 0.007081208 0.000761072 -0.014176462 3 6 -0.009701833 -0.011530865 0.023882583 4 6 -0.042257632 0.000319969 0.108241654 5 8 -0.035084212 -0.001381465 -0.014971069 6 1 -0.024669849 0.000469602 -0.058650198 7 8 0.086846566 -0.000926781 -0.045614717 8 1 0.005921104 -0.000219155 -0.000692094 9 17 0.018928008 0.017109563 -0.004213900 10 1 -0.001419738 -0.000755179 0.004517565 11 1 -0.000707462 -0.000513538 0.004736964 12 1 -0.001748293 -0.000650838 -0.003228691 13 1 -0.001365419 -0.000395712 -0.005063976 14 1 0.000826628 -0.002445567 -0.005586879 ------------------------------------------------------------------- Cartesian Forces: Max 0.108241654 RMS 0.027007413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098015302 RMS 0.020953860 Search for a local minimum. Step number 1 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00270 0.00369 Eigenvalues --- 0.03840 0.04896 0.05122 0.05720 0.05720 Eigenvalues --- 0.05909 0.07655 0.09676 0.11701 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17154 0.21948 Eigenvalues --- 0.23282 0.25000 0.25000 0.28519 0.28519 Eigenvalues --- 0.28519 0.29539 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.39877 Eigenvalues --- 0.74643 RFO step: Lambda=-6.28983406D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.07310984 RMS(Int)= 0.00212723 Iteration 2 RMS(Cart)= 0.00190580 RMS(Int)= 0.00018702 Iteration 3 RMS(Cart)= 0.00000997 RMS(Int)= 0.00018693 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00307 0.00000 0.00642 0.00642 2.91660 R2 2.05980 0.00272 0.00000 0.00482 0.00482 2.06463 R3 2.05980 0.00072 0.00000 0.00128 0.00128 2.06108 R4 2.05980 0.00425 0.00000 0.00753 0.00753 2.06734 R5 2.91018 0.00263 0.00000 0.00551 0.00551 2.91569 R6 2.05980 0.00156 0.00000 0.00276 0.00276 2.06256 R7 2.05980 0.00233 0.00000 0.00413 0.00413 2.06393 R8 2.91018 -0.01099 0.00000 -0.02299 -0.02299 2.88719 R9 2.05980 0.00320 0.00000 0.00567 0.00567 2.06547 R10 3.32592 0.02430 0.00000 0.04940 0.04940 3.37532 R11 2.83459 -0.08857 0.00000 -0.16685 -0.16685 2.66774 R12 2.40940 -0.09802 0.00000 -0.08822 -0.08822 2.32118 R13 1.98421 -0.05865 0.00000 -0.09254 -0.09254 1.89167 A1 1.91063 0.00117 0.00000 0.00262 0.00260 1.91323 A2 1.91063 0.00628 0.00000 0.02140 0.02125 1.93189 A3 1.91063 0.00492 0.00000 0.01638 0.01625 1.92688 A4 1.91063 -0.00399 0.00000 -0.01362 -0.01366 1.89698 A5 1.91063 -0.00384 0.00000 -0.01434 -0.01434 1.89629 A6 1.91063 -0.00454 0.00000 -0.01245 -0.01271 1.89792 A7 1.91063 0.01582 0.00000 0.04464 0.04454 1.95517 A8 1.91063 -0.00117 0.00000 0.00876 0.00865 1.91929 A9 1.91063 -0.00363 0.00000 -0.00756 -0.00719 1.90344 A10 1.91063 -0.00515 0.00000 -0.01149 -0.01219 1.89845 A11 1.91063 -0.00674 0.00000 -0.02428 -0.02438 1.88626 A12 1.91063 0.00087 0.00000 -0.01007 -0.01037 1.90026 A13 1.91063 0.00163 0.00000 0.00917 0.00908 1.91971 A14 1.91063 -0.00007 0.00000 0.00293 0.00300 1.91363 A15 1.91063 0.01123 0.00000 0.04156 0.04153 1.95217 A16 1.91063 -0.00232 0.00000 -0.01690 -0.01701 1.89363 A17 1.91063 -0.00625 0.00000 -0.01506 -0.01562 1.89502 A18 1.91063 -0.00422 0.00000 -0.02170 -0.02213 1.88850 A19 2.09440 -0.03451 0.00000 -0.08033 -0.08035 2.01405 A20 2.09440 0.02197 0.00000 0.05115 0.05114 2.14553 A21 2.09440 0.01253 0.00000 0.02918 0.02917 2.12356 A22 2.09440 -0.04896 0.00000 -0.16002 -0.16002 1.93437 D1 3.14159 -0.00161 0.00000 -0.01258 -0.01272 3.12887 D2 -1.04720 0.00105 0.00000 0.00604 0.00622 -1.04098 D3 1.04720 -0.00082 0.00000 -0.00555 -0.00562 1.04158 D4 -1.04720 -0.00194 0.00000 -0.01455 -0.01474 -1.06194 D5 1.04720 0.00073 0.00000 0.00408 0.00420 1.05140 D6 3.14159 -0.00115 0.00000 -0.00752 -0.00763 3.13396 D7 1.04720 -0.00063 0.00000 -0.00666 -0.00673 1.04047 D8 3.14159 0.00203 0.00000 0.01196 0.01221 -3.12938 D9 -1.04720 0.00015 0.00000 0.00037 0.00038 -1.04682 D10 3.14159 0.00298 0.00000 0.02853 0.02873 -3.11286 D11 -1.04720 0.00109 0.00000 0.01525 0.01528 -1.03192 D12 1.04720 0.00276 0.00000 0.01591 0.01585 1.06304 D13 1.04720 -0.00212 0.00000 -0.00250 -0.00220 1.04500 D14 3.14159 -0.00400 0.00000 -0.01579 -0.01565 3.12594 D15 -1.04720 -0.00233 0.00000 -0.01512 -0.01509 -1.06228 D16 -1.04720 0.00409 0.00000 0.03174 0.03167 -1.01552 D17 1.04720 0.00221 0.00000 0.01845 0.01822 1.06542 D18 3.14159 0.00388 0.00000 0.01912 0.01878 -3.12281 D19 3.14159 -0.00428 0.00000 -0.02140 -0.02134 3.12025 D20 0.00000 -0.00344 0.00000 -0.01205 -0.01196 -0.01196 D21 1.04720 -0.00377 0.00000 -0.02025 -0.02007 1.02713 D22 -2.09440 -0.00293 0.00000 -0.01090 -0.01069 -2.10508 D23 -1.04720 0.00664 0.00000 0.02590 0.02561 -1.02159 D24 2.09440 0.00748 0.00000 0.03525 0.03499 2.12938 D25 3.14159 0.00002 0.00000 0.00027 0.00022 -3.14138 D26 0.00000 -0.00082 0.00000 -0.00908 -0.00904 -0.00904 Item Value Threshold Converged? Maximum Force 0.098015 0.000450 NO RMS Force 0.020954 0.000300 NO Maximum Displacement 0.288622 0.001800 NO RMS Displacement 0.073224 0.001200 NO Predicted change in Energy=-3.218423D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009526 -0.012113 0.001739 2 6 0 0.022810 0.012576 1.544599 3 6 0 1.464948 0.023100 2.092971 4 6 0 1.443044 0.006223 3.620553 5 8 0 2.709451 -0.013295 4.244046 6 1 0 2.615483 -0.023719 5.240601 7 8 0 0.402610 -0.000454 4.273400 8 1 0 1.997233 -0.865453 1.743972 9 17 0 2.371077 1.464429 1.552785 10 1 0 -0.500000 0.896496 1.914252 11 1 0 -0.478299 -0.879711 1.926151 12 1 0 -1.046003 -0.031985 -0.343211 13 1 0 0.478295 0.873117 -0.408114 14 1 0 0.502094 -0.902159 -0.376243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543396 0.000000 3 C 2.559016 1.542914 0.000000 4 C 3.899501 2.515291 1.527833 0.000000 5 O 5.038850 3.808638 2.485404 1.411705 0.000000 6 H 5.859734 4.514832 3.351641 2.000017 1.001030 7 O 4.291512 2.755135 2.425570 1.228315 2.307064 8 H 2.791173 2.170030 1.093002 2.142078 2.735653 9 Cl 3.202060 2.760852 1.786141 2.695046 3.088858 10 H 2.173440 1.091461 2.157726 2.734862 4.068935 11 H 2.162368 1.092186 2.149211 2.710616 4.035476 12 H 1.092553 2.169833 3.498985 4.680624 5.928466 13 H 1.090679 2.181991 2.819829 4.232305 5.235109 14 H 1.093987 2.180846 2.807171 4.205345 5.197074 6 7 8 9 10 6 H 0.000000 7 O 2.415125 0.000000 8 H 3.649269 3.112724 0.000000 9 Cl 3.984257 3.663671 2.367417 0.000000 10 H 4.649476 2.680448 3.060985 2.948947 0.000000 11 H 4.614087 2.656816 2.482267 3.708550 1.776380 12 H 6.677238 4.838653 3.783159 4.184554 2.501267 13 H 6.105724 4.762922 3.156148 2.788799 2.520118 14 H 6.065230 4.737314 2.594629 3.579803 3.079890 11 12 13 14 11 H 0.000000 12 H 2.488158 0.000000 13 H 3.071852 1.773953 0.000000 14 H 2.502537 1.776204 1.775722 0.000000 Stoichiometry C4H7ClO2 Framework group C1[X(C4H7ClO2)] Deg. of freedom 36 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 2.612319 -0.656025 0.253936 2 6 0 1.165891 -1.049556 -0.113559 3 6 0 0.137344 -0.023693 0.406329 4 6 0 -1.277962 -0.478240 0.053386 5 8 0 -2.315125 0.368213 0.501406 6 1 0 -3.209740 0.007102 0.234340 7 8 0 -1.511946 -1.511737 -0.567815 8 1 0 0.215006 0.055733 1.493671 9 17 0 0.404839 1.598314 -0.292126 10 1 0 1.065301 -1.129413 -1.197437 11 1 0 0.934882 -2.018177 0.335082 12 1 0 3.304996 -1.413361 -0.120646 13 1 0 2.874011 0.306120 -0.188076 14 1 0 2.724302 -0.586061 1.339925 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8584405 1.6497092 1.1444599 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 373.2630459895 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 123 RedAO= T EigKep= 3.16D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379199/Gau-8122.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 -0.007308 -0.006699 -0.011113 Ang= -1.71 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=30101346. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.291744623 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0058 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 -0.000405888 -0.000508835 0.009538765 2 6 0.009203522 0.002679888 -0.012869063 3 6 -0.011556349 -0.009818638 0.010874870 4 6 -0.001433815 -0.000056614 0.050042719 5 8 -0.026033309 -0.001151943 -0.009926362 6 1 -0.008540041 0.000699889 -0.025318626 7 8 0.029429347 -0.000522256 -0.017037666 8 1 0.004288659 0.001341832 -0.001144339 9 17 0.008109932 0.008425398 -0.004550150 10 1 -0.001885092 -0.000750067 0.002753624 11 1 -0.000674267 0.000206929 0.004043190 12 1 -0.000802187 -0.000435050 -0.001557951 13 1 0.000136297 0.000771886 -0.002333572 14 1 0.000163191 -0.000882418 -0.002515440 ------------------------------------------------------------------- Cartesian Forces: Max 0.050042719 RMS 0.012027856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046576684 RMS 0.009108859 Search for a local minimum. Step number 2 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.38D-02 DEPred=-3.22D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3551D-01 Trust test= 1.05D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.00269 0.00369 Eigenvalues --- 0.03588 0.04829 0.05091 0.05523 0.05597 Eigenvalues --- 0.05634 0.08077 0.09873 0.12028 0.15982 Eigenvalues --- 0.16000 0.16000 0.16255 0.18092 0.22270 Eigenvalues --- 0.23148 0.24288 0.25034 0.27503 0.28519 Eigenvalues --- 0.28567 0.29548 0.30153 0.34802 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34834 0.39829 Eigenvalues --- 0.74992 RFO step: Lambda=-3.29008471D-03 EMin= 2.36790609D-03 Quartic linear search produced a step of 0.58817. Iteration 1 RMS(Cart)= 0.06922371 RMS(Int)= 0.00267080 Iteration 2 RMS(Cart)= 0.00425137 RMS(Int)= 0.00035870 Iteration 3 RMS(Cart)= 0.00002150 RMS(Int)= 0.00035846 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91660 -0.00309 0.00378 -0.02384 -0.02006 2.89653 R2 2.06463 0.00126 0.00284 0.00088 0.00371 2.06834 R3 2.06108 0.00156 0.00075 0.00578 0.00654 2.06762 R4 2.06734 0.00167 0.00443 0.00000 0.00443 2.07177 R5 2.91569 -0.00433 0.00324 -0.02966 -0.02642 2.88926 R6 2.06256 0.00123 0.00162 0.00279 0.00441 2.06698 R7 2.06393 0.00155 0.00243 0.00289 0.00532 2.06926 R8 2.88719 -0.00213 -0.01352 0.01265 -0.00088 2.88631 R9 2.06547 0.00136 0.00334 0.00049 0.00383 2.06930 R10 3.37532 0.01229 0.02906 0.01355 0.04261 3.41792 R11 2.66774 -0.04658 -0.09814 -0.05602 -0.15416 2.51358 R12 2.32118 -0.03398 -0.05189 0.00295 -0.04894 2.27223 R13 1.89167 -0.02441 -0.05443 -0.00727 -0.06170 1.82997 A1 1.91323 0.00080 0.00153 0.00494 0.00643 1.91966 A2 1.93189 0.00209 0.01250 -0.00789 0.00450 1.93639 A3 1.92688 0.00232 0.00955 0.00091 0.01036 1.93723 A4 1.89698 -0.00154 -0.00803 0.00378 -0.00429 1.89269 A5 1.89629 -0.00186 -0.00844 0.00141 -0.00708 1.88922 A6 1.89792 -0.00196 -0.00748 -0.00299 -0.01063 1.88730 A7 1.95517 0.00431 0.02620 -0.01733 0.00879 1.96397 A8 1.91929 0.00010 0.00509 -0.00498 0.00008 1.91936 A9 1.90344 0.00050 -0.00423 0.02630 0.02234 1.92578 A10 1.89845 -0.00117 -0.00717 0.00295 -0.00468 1.89377 A11 1.88626 -0.00306 -0.01434 -0.00085 -0.01542 1.87084 A12 1.90026 -0.00085 -0.00610 -0.00594 -0.01236 1.88790 A13 1.91971 0.00317 0.00534 0.02173 0.02674 1.94645 A14 1.91363 0.00079 0.00176 0.01142 0.01273 1.92636 A15 1.95217 0.00050 0.02443 -0.04722 -0.02294 1.92923 A16 1.89363 -0.00193 -0.01000 0.01752 0.00696 1.90058 A17 1.89502 -0.00041 -0.00919 0.02006 0.01078 1.90579 A18 1.88850 -0.00230 -0.01302 -0.02236 -0.03567 1.85283 A19 2.01405 -0.01628 -0.04726 -0.01329 -0.06197 1.95207 A20 2.14553 0.00955 0.03008 0.00297 0.03161 2.17714 A21 2.12356 0.00672 0.01716 0.00956 0.02530 2.14887 A22 1.93437 -0.02059 -0.09412 0.01149 -0.08263 1.85174 D1 3.12887 -0.00093 -0.00748 0.03212 0.02461 -3.12970 D2 -1.04098 0.00054 0.00366 0.02084 0.02462 -1.01636 D3 1.04158 -0.00013 -0.00330 0.02666 0.02327 1.06485 D4 -1.06194 -0.00101 -0.00867 0.03501 0.02629 -1.03565 D5 1.05140 0.00046 0.00247 0.02374 0.02629 1.07769 D6 3.13396 -0.00022 -0.00449 0.02955 0.02494 -3.12428 D7 1.04047 -0.00058 -0.00396 0.02670 0.02275 1.06322 D8 -3.12938 0.00089 0.00718 0.01543 0.02275 -3.10662 D9 -1.04682 0.00021 0.00022 0.02124 0.02141 -1.02541 D10 -3.11286 0.00132 0.01690 -0.10852 -0.09166 3.07866 D11 -1.03192 0.00138 0.00899 -0.06665 -0.05753 -1.08945 D12 1.06304 -0.00065 0.00932 -0.11748 -0.10805 0.95499 D13 1.04500 -0.00081 -0.00129 -0.09300 -0.09425 0.95075 D14 3.12594 -0.00075 -0.00920 -0.05113 -0.06012 3.06582 D15 -1.06228 -0.00278 -0.00887 -0.10196 -0.11064 -1.17292 D16 -1.01552 0.00256 0.01863 -0.08707 -0.06876 -1.08429 D17 1.06542 0.00262 0.01072 -0.04520 -0.03463 1.03078 D18 -3.12281 0.00059 0.01105 -0.09603 -0.08515 3.07523 D19 3.12025 -0.00097 -0.01255 -0.08436 -0.09691 3.02334 D20 -0.01196 -0.00001 -0.00703 0.00648 -0.00048 -0.01244 D21 1.02713 -0.00263 -0.01180 -0.12196 -0.13380 0.89333 D22 -2.10508 -0.00168 -0.00628 -0.03112 -0.03737 -2.14245 D23 -1.02159 0.00139 0.01506 -0.11606 -0.10107 -1.12266 D24 2.12938 0.00235 0.02058 -0.02523 -0.00464 2.12475 D25 -3.14138 0.00017 0.00013 0.04363 0.04351 -3.09787 D26 -0.00904 -0.00076 -0.00531 -0.04599 -0.05105 -0.06009 Item Value Threshold Converged? Maximum Force 0.046577 0.000450 NO RMS Force 0.009109 0.000300 NO Maximum Displacement 0.224153 0.001800 NO RMS Displacement 0.069314 0.001200 NO Predicted change in Energy=-9.084855D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011381 0.006441 0.021347 2 6 0 0.028461 -0.023817 1.553733 3 6 0 1.446508 0.008264 2.124472 4 6 0 1.435097 0.066670 3.650680 5 8 0 2.658372 -0.050783 4.159646 6 1 0 2.550603 -0.043683 5.121984 7 8 0 0.441952 0.097768 4.327805 8 1 0 2.005076 -0.878724 1.807707 9 17 0 2.357103 1.432690 1.481685 10 1 0 -0.524894 0.832205 1.950487 11 1 0 -0.447882 -0.938556 1.921676 12 1 0 -1.021128 -0.005738 -0.341621 13 1 0 0.500869 0.908649 -0.357548 14 1 0 0.531696 -0.864332 -0.394554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532779 0.000000 3 C 2.546120 1.528931 0.000000 4 C 3.899058 2.526658 1.527368 0.000000 5 O 4.912774 3.702424 2.369395 1.330129 0.000000 6 H 5.697952 4.369670 3.194809 1.849667 0.968380 7 O 4.328892 2.807354 2.423184 1.202415 2.227748 8 H 2.819471 2.168496 1.095028 2.148300 2.577576 9 Cl 3.109531 2.747577 1.808687 2.724087 3.076188 10 H 2.165885 1.093796 2.143730 2.705229 3.974071 11 H 2.171449 1.095003 2.127512 2.746915 3.930071 12 H 1.094518 2.166640 3.488701 4.687936 5.813962 13 H 1.094138 2.178452 2.804523 4.200905 5.097094 14 H 1.096334 2.180718 2.818475 4.248155 5.091695 6 7 8 9 10 6 H 0.000000 7 O 2.257684 0.000000 8 H 3.461116 3.122144 0.000000 9 Cl 3.933052 3.681062 2.360688 0.000000 10 H 4.503805 2.669425 3.057517 2.980985 0.000000 11 H 4.475900 2.766808 2.456333 3.699235 1.772669 12 H 6.527609 4.894369 3.813086 4.099507 2.490412 13 H 5.927362 4.755369 3.185227 2.665146 2.526867 14 H 5.931412 4.820204 2.649719 3.482628 3.081208 11 12 13 14 11 H 0.000000 12 H 2.514214 0.000000 13 H 3.083367 1.775621 0.000000 14 H 2.515950 1.775175 1.773635 0.000000 Stoichiometry C4H7ClO2 Framework group C1[X(C4H7ClO2)] Deg. of freedom 36 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 2.546787 -0.736221 0.233462 2 6 0 1.092384 -1.114399 -0.068373 3 6 0 0.100590 -0.050628 0.403182 4 6 0 -1.332174 -0.408069 0.012956 5 8 0 -2.214330 0.434945 0.542458 6 1 0 -3.087682 0.110792 0.277993 7 8 0 -1.650135 -1.392535 -0.599848 8 1 0 0.153645 0.064584 1.490838 9 17 0 0.521942 1.563724 -0.295158 10 1 0 0.959816 -1.260014 -1.144297 11 1 0 0.829313 -2.049147 0.437661 12 1 0 3.220117 -1.518307 -0.131145 13 1 0 2.815035 0.206156 -0.253475 14 1 0 2.706935 -0.620757 1.311872 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9349076 1.6605917 1.1671725 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 377.0183110207 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 123 RedAO= T EigKep= 3.14D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379199/Gau-8122.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999638 -0.000745 -0.002005 0.026808 Ang= -3.08 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=30101346. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.297129086 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0053 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 -0.002070338 -0.002044205 0.001454176 2 6 0.004143658 0.003542018 -0.005852651 3 6 -0.009210816 -0.001544582 -0.000000150 4 6 0.000056184 -0.010386641 -0.012254913 5 8 0.015832326 0.001134885 -0.000519384 6 1 0.000623398 0.000231320 0.007658968 7 8 -0.013534036 0.004712562 0.006736410 8 1 0.001954948 0.001551654 0.001198615 9 17 0.007071696 0.005432765 0.000914609 10 1 -0.001458757 -0.001334542 0.001801780 11 1 -0.001573851 0.000482014 0.001597004 12 1 0.000049451 -0.000538162 -0.000836244 13 1 -0.001703417 -0.001127283 -0.000693206 14 1 -0.000180446 -0.000111803 -0.001205012 ------------------------------------------------------------------- Cartesian Forces: Max 0.015832326 RMS 0.005093191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017736167 RMS 0.004052318 Search for a local minimum. Step number 3 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.38D-03 DEPred=-9.08D-03 R= 5.93D-01 TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 8.4853D-01 1.1981D+00 Trust test= 5.93D-01 RLast= 3.99D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00246 0.00344 0.00369 Eigenvalues --- 0.03526 0.04723 0.04900 0.05457 0.05527 Eigenvalues --- 0.05553 0.08186 0.10172 0.12133 0.15939 Eigenvalues --- 0.16000 0.16008 0.17254 0.18392 0.21604 Eigenvalues --- 0.23363 0.24515 0.25258 0.28017 0.28528 Eigenvalues --- 0.28590 0.29388 0.34740 0.34801 0.34813 Eigenvalues --- 0.34813 0.34813 0.34833 0.36802 0.42518 Eigenvalues --- 0.79952 RFO step: Lambda=-4.15936610D-03 EMin= 2.35201241D-03 Quartic linear search produced a step of -0.23403. Iteration 1 RMS(Cart)= 0.05856890 RMS(Int)= 0.00987026 Iteration 2 RMS(Cart)= 0.01059202 RMS(Int)= 0.00372318 Iteration 3 RMS(Cart)= 0.00013652 RMS(Int)= 0.00372063 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00372063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89653 0.00126 0.00470 -0.00606 -0.00136 2.89517 R2 2.06834 0.00023 -0.00087 0.00217 0.00130 2.06964 R3 2.06762 -0.00145 -0.00153 -0.00017 -0.00170 2.06592 R4 2.07177 0.00046 -0.00104 0.00297 0.00193 2.07370 R5 2.88926 0.00399 0.00618 -0.00167 0.00451 2.89378 R6 2.06698 0.00035 -0.00103 0.00278 0.00174 2.06872 R7 2.06926 0.00082 -0.00125 0.00422 0.00297 2.07223 R8 2.88631 0.00144 0.00021 0.00364 0.00385 2.89016 R9 2.06930 -0.00061 -0.00090 0.00036 -0.00054 2.06876 R10 3.41792 0.00751 -0.00997 0.03894 0.02897 3.44690 R11 2.51358 0.01774 0.03608 -0.02769 0.00839 2.52197 R12 2.27223 0.01510 0.01145 -0.00391 0.00755 2.27978 R13 1.82997 0.00755 0.01444 -0.01225 0.00219 1.83216 A1 1.91966 0.00042 -0.00150 0.00307 0.00157 1.92123 A2 1.93639 0.00156 -0.00105 0.01150 0.01040 1.94678 A3 1.93723 0.00119 -0.00242 0.01157 0.00911 1.94634 A4 1.89269 -0.00117 0.00100 -0.00908 -0.00808 1.88461 A5 1.88922 -0.00118 0.00166 -0.01210 -0.01043 1.87878 A6 1.88730 -0.00097 0.00249 -0.00612 -0.00372 1.88358 A7 1.96397 0.00900 -0.00206 0.04385 0.04119 2.00515 A8 1.91936 -0.00060 -0.00002 0.02110 0.02013 1.93949 A9 1.92578 -0.00324 -0.00523 -0.01127 -0.01600 1.90978 A10 1.89377 -0.00250 0.00109 0.00567 0.00540 1.89917 A11 1.87084 -0.00306 0.00361 -0.02955 -0.02563 1.84520 A12 1.88790 0.00008 0.00289 -0.03372 -0.03075 1.85715 A13 1.94645 -0.00026 -0.00626 0.01619 0.00989 1.95634 A14 1.92636 0.00065 -0.00298 0.01235 0.00956 1.93592 A15 1.92923 0.00687 0.00537 0.02930 0.03461 1.96383 A16 1.90058 -0.00150 -0.00163 -0.02144 -0.02304 1.87754 A17 1.90579 -0.00430 -0.00252 -0.00775 -0.01085 1.89494 A18 1.85283 -0.00168 0.00835 -0.03181 -0.02388 1.82895 A19 1.95207 0.00069 0.01450 -0.01639 -0.01842 1.93365 A20 2.17714 -0.00248 -0.00740 0.01751 -0.00628 2.17086 A21 2.14887 0.00215 -0.00592 0.02892 0.00602 2.15489 A22 1.85174 0.00264 0.01934 -0.03080 -0.01146 1.84028 D1 -3.12970 -0.00123 -0.00576 -0.03908 -0.04516 3.10833 D2 -1.01636 0.00123 -0.00576 0.01256 0.00712 -1.00924 D3 1.06485 -0.00108 -0.00545 -0.02288 -0.02833 1.03652 D4 -1.03565 -0.00141 -0.00615 -0.04104 -0.04753 -1.08318 D5 1.07769 0.00105 -0.00615 0.01060 0.00474 1.08243 D6 -3.12428 -0.00126 -0.00584 -0.02484 -0.03071 3.12819 D7 1.06322 -0.00080 -0.00532 -0.03337 -0.03898 1.02424 D8 -3.10662 0.00167 -0.00533 0.01827 0.01329 -3.09333 D9 -1.02541 -0.00064 -0.00501 -0.01717 -0.02216 -1.04757 D10 3.07866 0.00250 0.02145 0.08898 0.11078 -3.09374 D11 -1.08945 0.00086 0.01346 0.08116 0.09476 -0.99469 D12 0.95499 0.00338 0.02529 0.06744 0.09277 1.04776 D13 0.95075 -0.00088 0.02206 0.02974 0.05191 1.00265 D14 3.06582 -0.00251 0.01407 0.02191 0.03589 3.10171 D15 -1.17292 0.00000 0.02589 0.00820 0.03389 -1.13903 D16 -1.08429 0.00194 0.01609 0.08202 0.09817 -0.98612 D17 1.03078 0.00030 0.00811 0.07420 0.08215 1.11294 D18 3.07523 0.00282 0.01993 0.06048 0.08016 -3.12780 D19 3.02334 -0.00024 0.02268 0.05994 0.08146 3.10481 D20 -0.01244 -0.00415 0.00011 -0.25207 -0.25070 -0.26314 D21 0.89333 0.00013 0.03131 0.04846 0.07880 0.97213 D22 -2.14245 -0.00377 0.00875 -0.26355 -0.25337 -2.39582 D23 -1.12266 0.00530 0.02365 0.10235 0.12452 -0.99814 D24 2.12475 0.00140 0.00109 -0.20967 -0.20765 1.91710 D25 -3.09787 -0.00203 -0.01018 -0.18982 -0.20011 2.98521 D26 -0.06009 0.00148 0.01195 0.11555 0.12760 0.06751 Item Value Threshold Converged? Maximum Force 0.017736 0.000450 NO RMS Force 0.004052 0.000300 NO Maximum Displacement 0.274749 0.001800 NO RMS Displacement 0.061760 0.001200 NO Predicted change in Energy=-3.685129D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007999 -0.007026 0.002035 2 6 0 0.040096 -0.000143 1.533322 3 6 0 1.448758 0.006917 2.133790 4 6 0 1.422983 -0.054233 3.661755 5 8 0 2.662353 -0.092578 4.155274 6 1 0 2.562104 0.016014 5.113480 7 8 0 0.444825 0.156863 4.335599 8 1 0 2.029482 -0.850356 1.778399 9 17 0 2.416852 1.467424 1.627076 10 1 0 -0.522099 0.845670 1.941912 11 1 0 -0.442089 -0.907050 1.917374 12 1 0 -1.047256 -0.046010 -0.341332 13 1 0 0.452765 0.890944 -0.418102 14 1 0 0.512442 -0.879384 -0.413083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532058 0.000000 3 C 2.581998 1.531320 0.000000 4 C 3.929820 2.538804 1.529405 0.000000 5 O 4.938369 3.709367 2.359896 1.334567 0.000000 6 H 5.721262 4.379306 3.180908 1.846629 0.969537 7 O 4.360239 2.835703 2.424527 1.206409 2.238787 8 H 2.831608 2.177287 1.094742 2.132764 2.573769 9 Cl 3.270269 2.794908 1.824018 2.728210 2.980882 10 H 2.180485 1.094719 2.150489 2.747913 3.989989 11 H 2.160325 1.096576 2.111273 2.692332 3.912687 12 H 1.095205 2.167663 3.515553 4.703918 5.829479 13 H 1.093238 2.184580 2.878482 4.298827 5.173525 14 H 1.097356 2.187388 2.854606 4.256085 5.109898 6 7 8 9 10 6 H 0.000000 7 O 2.260046 0.000000 8 H 3.486696 3.172523 0.000000 9 Cl 3.779247 3.597576 2.354794 0.000000 10 H 4.501053 2.671915 3.068193 3.020452 0.000000 11 H 4.482445 2.786815 2.476124 3.727726 1.754717 12 H 6.541124 4.913364 3.821851 4.262059 2.506808 13 H 5.984415 4.810054 3.216019 2.893565 2.553836 14 H 5.962026 4.860901 2.665492 3.646441 3.097110 11 12 13 14 11 H 0.000000 12 H 2.491861 0.000000 13 H 3.080260 1.770266 0.000000 14 H 2.518517 1.769835 1.771341 0.000000 Stoichiometry C4H7ClO2 Framework group C1[X(C4H7ClO2)] Deg. of freedom 36 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 2.643597 -0.626827 0.233517 2 6 0 1.201839 -1.030925 -0.090890 3 6 0 0.131702 -0.054540 0.405515 4 6 0 -1.283481 -0.551935 0.107294 5 8 0 -2.194847 0.294947 0.590275 6 1 0 -3.044523 -0.011931 0.238312 7 8 0 -1.544551 -1.440009 -0.666392 8 1 0 0.209024 0.093190 1.487483 9 17 0 0.323428 1.613533 -0.307099 10 1 0 1.067725 -1.184813 -1.166409 11 1 0 0.974991 -1.990023 0.389890 12 1 0 3.338742 -1.393145 -0.125656 13 1 0 2.911360 0.320866 -0.241194 14 1 0 2.797646 -0.518354 1.314578 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8401962 1.6635908 1.1674479 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.6229038155 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 123 RedAO= T EigKep= 3.35D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379199/Gau-8122.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999352 -0.005964 -0.004954 -0.035158 Ang= -4.13 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=30101346. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.295448745 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0054 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 0.000798823 -0.000536534 0.001089649 2 6 0.002695639 0.000424082 -0.000262651 3 6 -0.004370529 -0.014044981 -0.003804800 4 6 0.000378561 0.034484591 -0.012019487 5 8 0.009025924 -0.012120163 0.003461604 6 1 0.001864546 0.000063884 0.007128882 7 8 -0.008662673 -0.010954737 0.005434268 8 1 0.000318323 0.001105751 -0.002580805 9 17 -0.001450755 0.000974931 0.000223279 10 1 0.000287722 0.000052437 -0.000167860 11 1 -0.001198149 -0.000223224 0.001045233 12 1 0.000093721 0.000008342 0.000254389 13 1 0.000169584 0.000477959 -0.000118446 14 1 0.000049264 0.000287662 0.000316746 ------------------------------------------------------------------- Cartesian Forces: Max 0.034484591 RMS 0.007084200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014377300 RMS 0.003674306 Search for a local minimum. Step number 4 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 1.68D-03 DEPred=-3.69D-03 R=-4.56D-01 Trust test=-4.56D-01 RLast= 5.74D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61636. Iteration 1 RMS(Cart)= 0.03816899 RMS(Int)= 0.00194884 Iteration 2 RMS(Cart)= 0.00268161 RMS(Int)= 0.00089481 Iteration 3 RMS(Cart)= 0.00000315 RMS(Int)= 0.00089480 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89517 -0.00158 0.00084 0.00000 0.00084 2.89601 R2 2.06964 -0.00017 -0.00080 0.00000 -0.00080 2.06884 R3 2.06592 0.00051 0.00105 0.00000 0.00105 2.06697 R4 2.07370 -0.00033 -0.00119 0.00000 -0.00119 2.07251 R5 2.89378 -0.00351 -0.00278 0.00000 -0.00278 2.89099 R6 2.06872 -0.00017 -0.00107 0.00000 -0.00107 2.06764 R7 2.07223 0.00108 -0.00183 0.00000 -0.00183 2.07040 R8 2.89016 0.00350 -0.00237 0.00000 -0.00237 2.88778 R9 2.06876 0.00014 0.00033 0.00000 0.00033 2.06910 R10 3.44690 -0.00005 -0.01786 0.00000 -0.01786 3.42904 R11 2.52197 0.01438 -0.00517 0.00000 -0.00517 2.51680 R12 2.27978 0.00814 -0.00465 0.00000 -0.00465 2.27513 R13 1.83216 0.00686 -0.00135 0.00000 -0.00135 1.83081 A1 1.92123 -0.00023 -0.00097 0.00000 -0.00097 1.92026 A2 1.94678 -0.00004 -0.00641 0.00000 -0.00640 1.94039 A3 1.94634 -0.00024 -0.00561 0.00000 -0.00560 1.94074 A4 1.88461 0.00013 0.00498 0.00000 0.00498 1.88959 A5 1.87878 0.00027 0.00643 0.00000 0.00643 1.88521 A6 1.88358 0.00012 0.00229 0.00000 0.00231 1.88589 A7 2.00515 -0.00211 -0.02539 0.00000 -0.02525 1.97990 A8 1.93949 0.00064 -0.01241 0.00000 -0.01219 1.92731 A9 1.90978 0.00078 0.00986 0.00000 0.00974 1.91953 A10 1.89917 0.00051 -0.00333 0.00000 -0.00300 1.89616 A11 1.84520 0.00084 0.01580 0.00000 0.01574 1.86095 A12 1.85715 -0.00056 0.01895 0.00000 0.01895 1.87610 A13 1.95634 -0.00096 -0.00610 0.00000 -0.00608 1.95027 A14 1.93592 -0.00061 -0.00589 0.00000 -0.00591 1.93001 A15 1.96383 -0.00105 -0.02133 0.00000 -0.02131 1.94252 A16 1.87754 0.00243 0.01420 0.00000 0.01422 1.89177 A17 1.89494 0.00010 0.00669 0.00000 0.00681 1.90175 A18 1.82895 0.00034 0.01472 0.00000 0.01482 1.84377 A19 1.93365 0.00694 0.01135 0.00000 0.01537 1.94902 A20 2.17086 -0.00095 0.00387 0.00000 0.00789 2.17875 A21 2.15489 -0.00306 -0.00371 0.00000 0.00031 2.15520 A22 1.84028 0.00483 0.00706 0.00000 0.00706 1.84734 D1 3.10833 0.00019 0.02783 0.00000 0.02791 3.13623 D2 -1.00924 -0.00024 -0.00439 0.00000 -0.00446 -1.01371 D3 1.03652 -0.00006 0.01746 0.00000 0.01747 1.05399 D4 -1.08318 0.00018 0.02930 0.00000 0.02938 -1.05381 D5 1.08243 -0.00025 -0.00292 0.00000 -0.00300 1.07944 D6 3.12819 -0.00008 0.01893 0.00000 0.01894 -3.13606 D7 1.02424 0.00015 0.02403 0.00000 0.02410 1.04833 D8 -3.09333 -0.00028 -0.00819 0.00000 -0.00827 -3.10161 D9 -1.04757 -0.00011 0.01366 0.00000 0.01366 -1.03392 D10 -3.09374 -0.00111 -0.06828 0.00000 -0.06836 3.12109 D11 -0.99469 0.00091 -0.05841 0.00000 -0.05845 -1.05314 D12 1.04776 0.00027 -0.05718 0.00000 -0.05720 0.99056 D13 1.00265 -0.00081 -0.03199 0.00000 -0.03201 0.97064 D14 3.10171 0.00122 -0.02212 0.00000 -0.02210 3.07960 D15 -1.13903 0.00057 -0.02089 0.00000 -0.02085 -1.15988 D16 -0.98612 -0.00081 -0.06051 0.00000 -0.06051 -1.04663 D17 1.11294 0.00121 -0.05064 0.00000 -0.05060 1.06234 D18 -3.12780 0.00057 -0.04941 0.00000 -0.04935 3.10604 D19 3.10481 -0.00666 -0.05021 0.00000 -0.05012 3.05468 D20 -0.26314 0.00676 0.15452 0.00000 0.15442 -0.10873 D21 0.97213 -0.00695 -0.04857 0.00000 -0.04852 0.92361 D22 -2.39582 0.00647 0.15617 0.00000 0.15602 -2.23980 D23 -0.99814 -0.00861 -0.07675 0.00000 -0.07659 -1.07473 D24 1.91710 0.00482 0.12799 0.00000 0.12795 2.04504 D25 2.98521 0.00728 0.12334 0.00000 0.12356 3.10877 D26 0.06751 -0.00631 -0.07865 0.00000 -0.07887 -0.01135 Item Value Threshold Converged? Maximum Force 0.014377 0.000450 NO RMS Force 0.003674 0.000300 NO Maximum Displacement 0.173246 0.001800 NO RMS Displacement 0.038128 0.001200 NO Predicted change in Energy=-1.057679D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003330 0.001090 0.013468 2 6 0 0.033088 -0.014632 1.545601 3 6 0 1.447949 0.007941 2.127057 4 6 0 1.431872 0.020442 3.655071 5 8 0 2.660907 -0.067392 4.160574 6 1 0 2.555167 -0.021724 5.122527 7 8 0 0.441036 0.120891 4.331563 8 1 0 2.014688 -0.867963 1.794722 9 17 0 2.380792 1.447525 1.535398 10 1 0 -0.523691 0.837395 1.947114 11 1 0 -0.445151 -0.926480 1.919999 12 1 0 -1.032023 -0.021692 -0.341597 13 1 0 0.481552 0.901901 -0.381786 14 1 0 0.523701 -0.870250 -0.402210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532502 0.000000 3 C 2.560123 1.529848 0.000000 4 C 3.911825 2.531341 1.528149 0.000000 5 O 4.926042 3.707601 2.368994 1.331832 0.000000 6 H 5.710943 4.376680 3.193689 1.848512 0.968824 7 O 4.341875 2.818931 2.426207 1.203947 2.234394 8 H 2.823770 2.171859 1.094918 2.142390 2.579878 9 Cl 3.171872 2.765813 1.814568 2.725807 3.043844 10 H 2.171668 1.094150 2.146564 2.721902 3.982425 11 H 2.167113 1.095606 2.121283 2.725867 3.925023 12 H 1.094782 2.167032 3.499342 4.695307 5.823175 13 H 1.093793 2.180819 2.833263 4.239845 5.130512 14 H 1.096726 2.183289 2.832427 4.252015 5.102081 6 7 8 9 10 6 H 0.000000 7 O 2.261750 0.000000 8 H 3.475992 3.144801 0.000000 9 Cl 3.880282 3.652554 2.358551 0.000000 10 H 4.505629 2.670144 3.061835 2.996296 0.000000 11 H 4.480700 2.774519 2.463722 3.710764 1.765831 12 H 6.536404 4.901904 3.816082 4.162814 2.496925 13 H 5.954025 4.777790 3.196890 2.753255 2.537410 14 H 5.947232 4.837127 2.655100 3.546152 3.087459 11 12 13 14 11 H 0.000000 12 H 2.505569 0.000000 13 H 3.082202 1.773570 0.000000 14 H 2.516841 1.773133 1.772769 0.000000 Stoichiometry C4H7ClO2 Framework group C1[X(C4H7ClO2)] Deg. of freedom 36 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 2.584045 -0.698964 0.234300 2 6 0 1.133831 -1.084894 -0.076345 3 6 0 0.112861 -0.052071 0.404625 4 6 0 -1.316190 -0.461098 0.050014 5 8 0 -2.210553 0.383155 0.561020 6 1 0 -3.075519 0.064849 0.262468 7 8 0 -1.611449 -1.412227 -0.626494 8 1 0 0.176398 0.075311 1.490251 9 17 0 0.449668 1.585564 -0.300621 10 1 0 1.000384 -1.233934 -1.152051 11 1 0 0.882920 -2.028583 0.420493 12 1 0 3.264593 -1.476352 -0.127734 13 1 0 2.853822 0.244772 -0.248366 14 1 0 2.741777 -0.585917 1.313720 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8927280 1.6609698 1.1660835 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 376.3206414651 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 123 RedAO= T EigKep= 3.20D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/379199/Gau-8122.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.002189 -0.001756 -0.012893 Ang= -1.51 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999740 0.003781 0.003201 0.022272 Ang= 2.61 deg. Keep R1 ints in memory in canonical form, NReq=30101346. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.298191782 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0054 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 -0.000807397 -0.001406773 0.001430136 2 6 0.003627154 0.002309367 -0.003702308 3 6 -0.007155079 -0.006320939 -0.000875242 4 6 -0.000610913 0.006730919 -0.011899358 5 8 0.012450083 -0.003829811 0.000461172 6 1 0.001098866 0.000169697 0.007428827 7 8 -0.010437537 -0.001216980 0.005630793 8 1 0.001313975 0.001309892 -0.000240661 9 17 0.003584245 0.003555753 0.000731765 10 1 -0.000747478 -0.000805559 0.001052708 11 1 -0.001425246 0.000215454 0.001402408 12 1 0.000078090 -0.000309632 -0.000416780 13 1 -0.000861466 -0.000436815 -0.000390963 14 1 -0.000107297 0.000035428 -0.000612499 ------------------------------------------------------------------- Cartesian Forces: Max 0.012450083 RMS 0.004146526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015732845 RMS 0.003037202 Search for a local minimum. Step number 5 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.00237 0.00247 0.00368 0.01857 Eigenvalues --- 0.03746 0.04450 0.05193 0.05417 0.05537 Eigenvalues --- 0.05658 0.08210 0.10095 0.12258 0.15507 Eigenvalues --- 0.16000 0.16003 0.17011 0.17580 0.20588 Eigenvalues --- 0.23332 0.24444 0.25276 0.27744 0.28527 Eigenvalues --- 0.28613 0.29530 0.34744 0.34804 0.34813 Eigenvalues --- 0.34813 0.34817 0.34862 0.36311 0.42992 Eigenvalues --- 0.79433 RFO step: Lambda=-4.41199303D-03 EMin= 1.98323284D-03 Quartic linear search produced a step of -0.00099. Iteration 1 RMS(Cart)= 0.13679022 RMS(Int)= 0.00680142 Iteration 2 RMS(Cart)= 0.01102621 RMS(Int)= 0.00133147 Iteration 3 RMS(Cart)= 0.00004264 RMS(Int)= 0.00133109 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00133109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89601 0.00001 0.00000 -0.00158 -0.00158 2.89443 R2 2.06884 0.00007 0.00000 0.00186 0.00186 2.07069 R3 2.06697 -0.00059 0.00000 -0.00321 -0.00321 2.06376 R4 2.07251 0.00016 0.00000 0.00289 0.00289 2.07540 R5 2.89099 0.00069 0.00000 0.00701 0.00701 2.89801 R6 2.06764 0.00014 0.00000 0.00249 0.00248 2.07013 R7 2.07040 0.00092 0.00000 0.00577 0.00576 2.07616 R8 2.88778 0.00162 0.00000 0.00811 0.00811 2.89589 R9 2.06910 -0.00029 0.00000 -0.00108 -0.00108 2.06802 R10 3.42904 0.00442 -0.00001 0.04788 0.04787 3.47691 R11 2.51680 0.01573 0.00000 0.04096 0.04096 2.55776 R12 2.27513 0.01166 0.00000 0.01956 0.01956 2.29469 R13 1.83081 0.00727 0.00000 0.01385 0.01385 1.84466 A1 1.92026 0.00022 0.00000 0.00200 0.00201 1.92228 A2 1.94039 0.00079 0.00000 0.01804 0.01789 1.95828 A3 1.94074 0.00065 0.00000 0.01525 0.01511 1.95585 A4 1.88959 -0.00061 0.00000 -0.01397 -0.01397 1.87562 A5 1.88521 -0.00062 0.00000 -0.01751 -0.01749 1.86772 A6 1.88589 -0.00051 0.00000 -0.00568 -0.00594 1.87995 A7 1.97990 0.00398 -0.00002 0.06858 0.06683 2.04673 A8 1.92731 -0.00001 -0.00001 0.03501 0.03252 1.95983 A9 1.91953 -0.00139 0.00001 -0.02766 -0.02625 1.89328 A10 1.89616 -0.00124 0.00000 0.00812 0.00439 1.90056 A11 1.86095 -0.00130 0.00001 -0.04058 -0.03983 1.82111 A12 1.87610 -0.00028 0.00001 -0.05213 -0.05206 1.82404 A13 1.95027 -0.00031 0.00000 0.01254 0.01235 1.96262 A14 1.93001 0.00020 0.00000 0.01573 0.01584 1.94585 A15 1.94252 0.00348 -0.00001 0.05980 0.05966 2.00218 A16 1.89177 -0.00004 0.00001 -0.03274 -0.03296 1.85881 A17 1.90175 -0.00260 0.00000 -0.02421 -0.02534 1.87642 A18 1.84377 -0.00087 0.00001 -0.03643 -0.03768 1.80609 A19 1.94902 0.00200 0.00000 -0.01086 -0.01566 1.93336 A20 2.17875 -0.00228 0.00000 -0.00354 -0.00825 2.17050 A21 2.15520 0.00033 -0.00001 0.01793 0.01299 2.16819 A22 1.84734 0.00349 0.00000 -0.00800 -0.00799 1.83935 D1 3.13623 -0.00061 0.00002 -0.07106 -0.07187 3.06436 D2 -1.01371 0.00061 0.00000 0.01462 0.01547 -0.99823 D3 1.05399 -0.00061 0.00001 -0.04522 -0.04526 1.00873 D4 -1.05381 -0.00072 0.00002 -0.07559 -0.07647 -1.13028 D5 1.07944 0.00050 0.00000 0.01008 0.01087 1.09031 D6 -3.13606 -0.00072 0.00001 -0.04976 -0.04986 3.09727 D7 1.04833 -0.00039 0.00001 -0.06025 -0.06099 0.98734 D8 -3.10161 0.00082 0.00000 0.02542 0.02635 -3.07525 D9 -1.03392 -0.00039 0.00001 -0.03442 -0.03438 -1.06829 D10 3.12109 0.00096 -0.00004 0.17185 0.17249 -2.98960 D11 -1.05314 0.00084 -0.00004 0.14954 0.14982 -0.90332 D12 0.99056 0.00205 -0.00004 0.15142 0.15156 1.14212 D13 0.97064 -0.00084 -0.00002 0.07363 0.07389 1.04453 D14 3.07960 -0.00096 -0.00001 0.05132 0.05121 3.13082 D15 -1.15988 0.00024 -0.00001 0.05320 0.05295 -1.10693 D16 -1.04663 0.00077 -0.00004 0.15132 0.15120 -0.89543 D17 1.06234 0.00065 -0.00003 0.12900 0.12852 1.19086 D18 3.10604 0.00185 -0.00003 0.13089 0.13026 -3.04689 D19 3.05468 -0.00250 -0.00003 -0.18758 -0.18695 2.86773 D20 -0.10873 0.00019 0.00010 -0.01059 -0.01081 -0.11954 D21 0.92361 -0.00252 -0.00003 -0.19311 -0.19212 0.73149 D22 -2.23980 0.00016 0.00010 -0.01612 -0.01598 -2.25578 D23 -1.07473 -0.00012 -0.00005 -0.12020 -0.12046 -1.19519 D24 2.04504 0.00257 0.00008 0.05679 0.05568 2.10072 D25 3.10877 0.00132 0.00008 0.06239 0.06324 -3.11118 D26 -0.01135 -0.00129 -0.00005 -0.11149 -0.11231 -0.12366 Item Value Threshold Converged? Maximum Force 0.015733 0.000450 NO RMS Force 0.003037 0.000300 NO Maximum Displacement 0.450711 0.001800 NO RMS Displacement 0.136271 0.001200 NO Predicted change in Energy=-2.886255D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027048 -0.074129 -0.007315 2 6 0 0.062879 0.080450 1.513873 3 6 0 1.464890 0.136969 2.132719 4 6 0 1.431641 0.077566 3.663648 5 8 0 2.656754 -0.214410 4.159457 6 1 0 2.540202 -0.260230 5.127542 7 8 0 0.416571 0.114636 4.329065 8 1 0 2.083073 -0.703463 1.802385 9 17 0 2.456753 1.611913 1.657345 10 1 0 -0.521172 0.931739 1.880257 11 1 0 -0.405764 -0.796452 1.981274 12 1 0 -1.073492 -0.180335 -0.314517 13 1 0 0.383374 0.789548 -0.534840 14 1 0 0.504555 -0.966750 -0.363394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531664 0.000000 3 C 2.617287 1.533558 0.000000 4 C 3.953069 2.548539 1.532442 0.000000 5 O 4.958272 3.716752 2.377325 1.353507 0.000000 6 H 5.743881 4.394519 3.206716 1.867084 0.976152 7 O 4.363098 2.837529 2.433805 1.214298 2.270564 8 H 2.850209 2.186080 1.094348 2.121007 2.474686 9 Cl 3.432651 2.845452 1.839900 2.725862 3.104194 10 H 2.195189 1.095465 2.154028 2.779131 4.075245 11 H 2.149340 1.098657 2.096082 2.640142 3.802930 12 H 1.095764 2.168492 3.540202 4.708290 5.825147 13 H 1.092092 2.191520 2.951509 4.385553 5.311554 14 H 1.098256 2.194502 2.893272 4.262294 5.064993 6 7 8 9 10 6 H 0.000000 7 O 2.299543 0.000000 8 H 3.385571 3.135383 0.000000 9 Cl 3.943875 3.679982 2.349817 0.000000 10 H 4.619270 2.746576 3.076043 3.062737 0.000000 11 H 4.343415 2.649234 2.496990 3.754884 1.734983 12 H 6.533083 4.885709 3.836514 4.423010 2.521666 13 H 6.149513 4.910619 3.252795 3.127436 2.582850 14 H 5.898594 4.816255 2.692887 3.813655 3.112932 11 12 13 14 11 H 0.000000 12 H 2.469031 0.000000 13 H 3.077168 1.763994 0.000000 14 H 2.520942 1.763822 1.768802 0.000000 Stoichiometry C4H7ClO2 Framework group C1[X(C4H7ClO2)] Deg. of freedom 36 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 2.655467 -0.723096 0.314639 2 6 0 1.219758 -0.989397 -0.147768 3 6 0 0.135003 -0.018046 0.333464 4 6 0 -1.277811 -0.500777 -0.011942 5 8 0 -2.205010 0.175381 0.705758 6 1 0 -3.063913 -0.210129 0.447803 7 8 0 -1.521386 -1.470247 -0.701377 8 1 0 0.163368 0.108170 1.420139 9 17 0 0.303870 1.700177 -0.302478 10 1 0 1.146087 -1.092638 -1.235866 11 1 0 0.903460 -1.966104 0.243444 12 1 0 3.317545 -1.525672 -0.029196 13 1 0 3.048101 0.216913 -0.078917 14 1 0 2.736239 -0.686725 1.409317 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6369413 1.6417568 1.1375473 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 371.2578234131 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 123 RedAO= T EigKep= 3.35D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379199/Gau-8122.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999507 -0.017397 -0.001101 -0.026107 Ang= -3.60 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=30101346. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.297045079 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0056 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 0.003071411 0.001066191 0.000043300 2 6 0.000017837 -0.002358733 0.006222293 3 6 0.002578468 0.000776484 -0.001583835 4 6 -0.008390252 -0.014869875 -0.004628804 5 8 -0.005711751 0.006401285 0.003355391 6 1 0.001786951 -0.000842566 0.000654308 7 8 0.010232141 0.005909815 -0.001428059 8 1 -0.001247413 0.000204812 -0.001352989 9 17 -0.005409443 -0.000779863 -0.001912194 10 1 0.001176053 0.001626862 -0.002685172 11 1 -0.000047682 -0.000168855 0.000269687 12 1 0.000050284 0.000464654 0.001492306 13 1 0.001425651 0.001800340 -0.000179037 14 1 0.000467746 0.000769448 0.001732807 ------------------------------------------------------------------- Cartesian Forces: Max 0.014869875 RMS 0.003988866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010010944 RMS 0.003269078 Search for a local minimum. Step number 6 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 6 5 DE= 1.15D-03 DEPred=-2.89D-03 R=-3.97D-01 Trust test=-3.97D-01 RLast= 5.43D-01 DXMaxT set to 2.12D-01 ITU= -1 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62178. Iteration 1 RMS(Cart)= 0.08393467 RMS(Int)= 0.00258419 Iteration 2 RMS(Cart)= 0.00428089 RMS(Int)= 0.00031296 Iteration 3 RMS(Cart)= 0.00000630 RMS(Int)= 0.00031293 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89443 -0.00377 0.00098 0.00000 0.00098 2.89541 R2 2.07069 -0.00051 -0.00115 0.00000 -0.00115 2.06954 R3 2.06376 0.00205 0.00200 0.00000 0.00200 2.06575 R4 2.07540 -0.00096 -0.00180 0.00000 -0.00180 2.07361 R5 2.89801 -0.00854 -0.00436 0.00000 -0.00436 2.89365 R6 2.07013 -0.00026 -0.00155 0.00000 -0.00155 2.06858 R7 2.07616 0.00027 -0.00358 0.00000 -0.00358 2.07258 R8 2.89589 -0.00187 -0.00504 0.00000 -0.00504 2.89085 R9 2.06802 -0.00045 0.00067 0.00000 0.00067 2.06869 R10 3.47691 -0.00305 -0.02976 0.00000 -0.02976 3.44714 R11 2.55776 -0.00328 -0.02547 0.00000 -0.02547 2.53229 R12 2.29469 -0.00915 -0.01216 0.00000 -0.01216 2.28253 R13 1.84466 0.00048 -0.00861 0.00000 -0.00861 1.83605 A1 1.92228 -0.00135 -0.00125 0.00000 -0.00125 1.92102 A2 1.95828 -0.00069 -0.01112 0.00000 -0.01109 1.94719 A3 1.95585 -0.00178 -0.00940 0.00000 -0.00937 1.94649 A4 1.87562 0.00125 0.00868 0.00000 0.00869 1.88431 A5 1.86772 0.00182 0.01088 0.00000 0.01087 1.87859 A6 1.87995 0.00103 0.00370 0.00000 0.00376 1.88370 A7 2.04673 -0.01001 -0.04155 0.00000 -0.04118 2.00555 A8 1.95983 0.00108 -0.02022 0.00000 -0.01965 1.94017 A9 1.89328 0.00359 0.01632 0.00000 0.01600 1.90928 A10 1.90056 0.00397 -0.00273 0.00000 -0.00185 1.89870 A11 1.82111 0.00314 0.02477 0.00000 0.02461 1.84572 A12 1.82404 -0.00063 0.03237 0.00000 0.03237 1.85640 A13 1.96262 0.00015 -0.00768 0.00000 -0.00764 1.95497 A14 1.94585 0.00032 -0.00985 0.00000 -0.00987 1.93597 A15 2.00218 -0.00722 -0.03709 0.00000 -0.03707 1.96511 A16 1.85881 0.00128 0.02050 0.00000 0.02056 1.87936 A17 1.87642 0.00410 0.01575 0.00000 0.01603 1.89244 A18 1.80609 0.00214 0.02343 0.00000 0.02372 1.82981 A19 1.93336 0.00404 0.00974 0.00000 0.01088 1.94424 A20 2.17050 0.00267 0.00513 0.00000 0.00626 2.17676 A21 2.16819 -0.00576 -0.00808 0.00000 -0.00693 2.16126 A22 1.83935 0.00366 0.00497 0.00000 0.00497 1.84432 D1 3.06436 0.00092 0.04469 0.00000 0.04489 3.10925 D2 -0.99823 -0.00139 -0.00962 0.00000 -0.00983 -1.00806 D3 1.00873 0.00062 0.02814 0.00000 0.02815 1.03688 D4 -1.13028 0.00113 0.04755 0.00000 0.04776 -1.08251 D5 1.09031 -0.00119 -0.00676 0.00000 -0.00696 1.08336 D6 3.09727 0.00083 0.03100 0.00000 0.03102 3.12830 D7 0.98734 0.00068 0.03792 0.00000 0.03811 1.02545 D8 -3.07525 -0.00163 -0.01639 0.00000 -0.01661 -3.09187 D9 -1.06829 0.00039 0.02137 0.00000 0.02137 -1.04693 D10 -2.98960 -0.00231 -0.10725 0.00000 -0.10742 -3.09703 D11 -0.90332 -0.00036 -0.09315 0.00000 -0.09324 -0.99656 D12 1.14212 -0.00227 -0.09424 0.00000 -0.09429 1.04784 D13 1.04453 0.00100 -0.04594 0.00000 -0.04600 0.99853 D14 3.13082 0.00296 -0.03184 0.00000 -0.03181 3.09901 D15 -1.10693 0.00105 -0.03293 0.00000 -0.03286 -1.13979 D16 -0.89543 -0.00135 -0.09401 0.00000 -0.09399 -0.98942 D17 1.19086 0.00060 -0.07991 0.00000 -0.07981 1.11105 D18 -3.04689 -0.00130 -0.08099 0.00000 -0.08086 -3.12774 D19 2.86773 0.00537 0.11624 0.00000 0.11612 2.98385 D20 -0.11954 -0.00063 0.00672 0.00000 0.00677 -0.11277 D21 0.73149 0.00402 0.11945 0.00000 0.11925 0.85074 D22 -2.25578 -0.00198 0.00993 0.00000 0.00990 -2.24588 D23 -1.19519 -0.00075 0.07490 0.00000 0.07498 -1.12022 D24 2.10072 -0.00675 -0.03462 0.00000 -0.03437 2.06635 D25 -3.11118 -0.00308 -0.03932 0.00000 -0.03953 3.13247 D26 -0.12366 0.00380 0.06983 0.00000 0.07004 -0.05362 Item Value Threshold Converged? Maximum Force 0.010011 0.000450 NO RMS Force 0.003269 0.000300 NO Maximum Displacement 0.280007 0.001800 NO RMS Displacement 0.084436 0.001200 NO Predicted change in Energy=-6.070391D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009300 -0.027409 0.003335 2 6 0 0.044059 0.021856 1.533799 3 6 0 1.454391 0.056754 2.129179 4 6 0 1.431571 0.041907 3.658709 5 8 0 2.661430 -0.123620 4.164402 6 1 0 2.552020 -0.112056 5.129749 7 8 0 0.432121 0.118779 4.332596 8 1 0 2.040409 -0.806171 1.797042 9 17 0 2.410811 1.510045 1.580794 10 1 0 -0.523596 0.873594 1.921823 11 1 0 -0.430071 -0.878089 1.943899 12 1 0 -1.049454 -0.083216 -0.334785 13 1 0 0.443137 0.861846 -0.443321 14 1 0 0.515688 -0.907166 -0.389720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532185 0.000000 3 C 2.582380 1.531251 0.000000 4 C 3.929717 2.537880 1.529773 0.000000 5 O 4.945355 3.713741 2.373102 1.340030 0.000000 6 H 5.731286 4.386189 3.199485 1.855551 0.971596 7 O 4.354161 2.827234 2.429800 1.207862 2.248747 8 H 2.832872 2.177232 1.094702 2.134415 2.540854 9 Cl 3.272473 2.796145 1.824149 2.726183 3.067035 10 H 2.181032 1.094648 2.150036 2.744295 4.020944 11 H 2.160206 1.096760 2.111742 2.693080 3.880366 12 H 1.095153 2.167583 3.515672 4.703099 5.832237 13 H 1.093150 2.184914 2.878986 4.298366 5.207982 14 H 1.097305 2.187565 2.855723 4.257859 5.094917 6 7 8 9 10 6 H 0.000000 7 O 2.276556 0.000000 8 H 3.442452 3.141839 0.000000 9 Cl 3.904643 3.663775 2.355593 0.000000 10 H 4.552111 2.700920 3.067785 3.021939 0.000000 11 H 4.430498 2.728185 2.475885 3.729027 1.754317 12 H 6.544661 4.901052 3.822905 4.263960 2.506849 13 H 6.037796 4.833389 3.217574 2.896367 2.555116 14 H 5.936614 4.833199 2.667752 3.649291 3.097490 11 12 13 14 11 H 0.000000 12 H 2.491558 0.000000 13 H 3.080371 1.769958 0.000000 14 H 2.518151 1.769628 1.771310 0.000000 Stoichiometry C4H7ClO2 Framework group C1[X(C4H7ClO2)] Deg. of freedom 36 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 2.613181 -0.710107 0.267290 2 6 0 1.166223 -1.051488 -0.103339 3 6 0 0.121626 -0.040199 0.377119 4 6 0 -1.302190 -0.476289 0.026722 5 8 0 -2.213313 0.309333 0.616919 6 1 0 -3.077563 -0.032906 0.334180 7 8 0 -1.580330 -1.434809 -0.653579 8 1 0 0.172264 0.088100 1.463097 9 17 0 0.397453 1.629402 -0.303962 10 1 0 1.056195 -1.185452 -1.184172 11 1 0 0.888418 -2.007699 0.356409 12 1 0 3.287163 -1.498344 -0.084549 13 1 0 2.932017 0.232716 -0.184820 14 1 0 2.740904 -0.623958 1.353726 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7933170 1.6512674 1.1538755 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2669902058 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 123 RedAO= T EigKep= 3.25D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/379199/Gau-8122.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.006027 -0.000323 -0.009405 Ang= -1.28 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 0.011391 0.000779 0.016697 Ang= 2.32 deg. Keep R1 ints in memory in canonical form, NReq=30101346. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.298998131 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0055 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 0.000957376 -0.000298021 0.001180499 2 6 0.002356372 0.000272884 -0.000100913 3 6 -0.003644330 -0.003346544 -0.001176579 4 6 -0.003047358 -0.001022196 -0.008329179 5 8 0.004830447 -0.000206941 0.001113844 6 1 0.001350746 -0.000384761 0.004838034 7 8 -0.002345749 0.001420017 0.002420746 8 1 0.000343893 0.000889159 -0.000608280 9 17 -0.000378582 0.001632671 -0.000459581 10 1 0.000087517 0.000171814 -0.000320158 11 1 -0.000894192 0.000092237 0.000998931 12 1 0.000080877 -0.000018961 0.000303826 13 1 0.000216936 0.000538413 -0.000181523 14 1 0.000086046 0.000260230 0.000320335 ------------------------------------------------------------------- Cartesian Forces: Max 0.008329179 RMS 0.002092354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007989661 RMS 0.001600630 Search for a local minimum. Step number 7 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 6 5 7 ITU= 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00237 0.00292 0.00374 0.03376 Eigenvalues --- 0.04334 0.04828 0.05189 0.05337 0.05460 Eigenvalues --- 0.05522 0.08465 0.10306 0.12498 0.15763 Eigenvalues --- 0.16000 0.16009 0.17247 0.18642 0.21597 Eigenvalues --- 0.23558 0.24434 0.25361 0.27595 0.28534 Eigenvalues --- 0.28735 0.32421 0.34739 0.34804 0.34813 Eigenvalues --- 0.34813 0.34818 0.35113 0.36754 0.42870 Eigenvalues --- 0.80677 RFO step: Lambda=-7.77736345D-04 EMin= 2.24171079D-03 Quartic linear search produced a step of -0.00282. Iteration 1 RMS(Cart)= 0.05419868 RMS(Int)= 0.00090453 Iteration 2 RMS(Cart)= 0.00136813 RMS(Int)= 0.00002655 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00002654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89541 -0.00168 0.00000 -0.00458 -0.00458 2.89083 R2 2.06954 -0.00017 0.00000 -0.00045 -0.00045 2.06909 R3 2.06575 0.00060 0.00000 0.00167 0.00167 2.06742 R4 2.07361 -0.00028 0.00000 -0.00071 -0.00071 2.07289 R5 2.89365 -0.00354 -0.00001 -0.01100 -0.01101 2.88264 R6 2.06858 -0.00003 0.00000 -0.00022 -0.00022 2.06836 R7 2.07258 0.00068 -0.00001 0.00155 0.00155 2.07412 R8 2.89085 0.00004 -0.00001 -0.00105 -0.00106 2.88979 R9 2.06869 -0.00033 0.00000 -0.00063 -0.00063 2.06806 R10 3.44714 0.00124 -0.00005 0.00213 0.00207 3.44922 R11 2.53229 0.00799 -0.00004 0.01750 0.01745 2.54974 R12 2.28253 0.00338 -0.00002 0.00196 0.00194 2.28447 R13 1.83605 0.00465 -0.00001 0.00812 0.00811 1.84416 A1 1.92102 -0.00029 0.00000 -0.00191 -0.00192 1.91911 A2 1.94719 0.00002 -0.00002 0.00048 0.00046 1.94765 A3 1.94649 -0.00029 -0.00002 -0.00166 -0.00168 1.94481 A4 1.88431 0.00016 0.00001 0.00091 0.00092 1.88523 A5 1.87859 0.00031 0.00002 0.00169 0.00170 1.88030 A6 1.88370 0.00012 0.00001 0.00067 0.00068 1.88438 A7 2.00555 -0.00256 -0.00007 -0.01212 -0.01220 1.99335 A8 1.94017 0.00057 -0.00004 -0.00064 -0.00072 1.93945 A9 1.90928 0.00104 0.00003 0.00887 0.00893 1.91821 A10 1.89870 0.00087 -0.00001 0.00039 0.00034 1.89905 A11 1.84572 0.00082 0.00004 0.00632 0.00639 1.85212 A12 1.85640 -0.00060 0.00006 -0.00176 -0.00172 1.85469 A13 1.95497 0.00019 -0.00001 -0.00094 -0.00100 1.95398 A14 1.93597 0.00033 -0.00002 0.00462 0.00458 1.94055 A15 1.96511 -0.00146 -0.00006 -0.01189 -0.01197 1.95314 A16 1.87936 0.00033 0.00003 0.00955 0.00956 1.88892 A17 1.89244 0.00036 0.00003 -0.00208 -0.00211 1.89033 A18 1.82981 0.00034 0.00004 0.00170 0.00176 1.83157 A19 1.94424 0.00253 0.00001 0.00806 0.00799 1.95223 A20 2.17676 -0.00055 0.00001 0.00014 0.00006 2.17682 A21 2.16126 -0.00195 -0.00002 -0.00723 -0.00733 2.15393 A22 1.84432 0.00354 0.00001 0.01195 0.01196 1.85628 D1 3.10925 0.00010 0.00008 -0.01392 -0.01385 3.09540 D2 -1.00806 -0.00026 -0.00002 -0.02339 -0.02340 -1.03146 D3 1.03688 -0.00002 0.00005 -0.02047 -0.02042 1.01646 D4 -1.08251 0.00012 0.00008 -0.01374 -0.01367 -1.09618 D5 1.08336 -0.00024 -0.00001 -0.02321 -0.02321 1.06014 D6 3.12830 0.00000 0.00005 -0.02029 -0.02023 3.10807 D7 1.02545 0.00008 0.00006 -0.01370 -0.01365 1.01180 D8 -3.09187 -0.00027 -0.00003 -0.02317 -0.02319 -3.11506 D9 -1.04693 -0.00003 0.00004 -0.02026 -0.02021 -1.06714 D10 -3.09703 -0.00046 -0.00018 0.05921 0.05905 -3.03798 D11 -0.99656 0.00032 -0.00016 0.07394 0.07380 -0.92276 D12 1.04784 0.00002 -0.00016 0.07151 0.07134 1.11917 D13 0.99853 -0.00002 -0.00008 0.06880 0.06873 1.06726 D14 3.09901 0.00076 -0.00005 0.08353 0.08347 -3.10071 D15 -1.13979 0.00046 -0.00006 0.08109 0.08101 -1.05878 D16 -0.98942 -0.00013 -0.00016 0.06751 0.06736 -0.92207 D17 1.11105 0.00065 -0.00014 0.08224 0.08210 1.19315 D18 -3.12774 0.00035 -0.00014 0.07980 0.07964 -3.04810 D19 2.98385 0.00083 0.00020 -0.06277 -0.06254 2.92131 D20 -0.11277 0.00012 0.00001 -0.08608 -0.08607 -0.19884 D21 0.85074 0.00007 0.00021 -0.07442 -0.07421 0.77653 D22 -2.24588 -0.00064 0.00002 -0.09774 -0.09774 -2.34362 D23 -1.12022 -0.00066 0.00013 -0.08013 -0.07999 -1.20021 D24 2.06635 -0.00137 -0.00006 -0.10344 -0.10352 1.96283 D25 3.13247 -0.00021 -0.00007 0.01821 0.01819 -3.13252 D26 -0.05362 0.00053 0.00012 0.04150 0.04157 -0.01204 Item Value Threshold Converged? Maximum Force 0.007990 0.000450 NO RMS Force 0.001601 0.000300 NO Maximum Displacement 0.194787 0.001800 NO RMS Displacement 0.054323 0.001200 NO Predicted change in Energy=-4.282910D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000103 -0.056517 0.009540 2 6 0 0.040749 0.042765 1.535538 3 6 0 1.448112 0.088932 2.122154 4 6 0 1.432314 0.041035 3.650533 5 8 0 2.660303 -0.192616 4.158437 6 1 0 2.556741 -0.215133 5.128552 7 8 0 0.443286 0.171360 4.333360 8 1 0 2.055238 -0.746362 1.759762 9 17 0 2.352714 1.587451 1.604793 10 1 0 -0.517685 0.915221 1.889049 11 1 0 -0.446090 -0.834696 1.980205 12 1 0 -1.037241 -0.132308 -0.332526 13 1 0 0.448927 0.822123 -0.463173 14 1 0 0.535744 -0.944201 -0.348725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529764 0.000000 3 C 2.565351 1.525425 0.000000 4 C 3.913767 2.531731 1.529210 0.000000 5 O 4.930368 3.714440 2.386446 1.349265 0.000000 6 H 5.724146 4.393914 3.218687 1.874700 0.975887 7 O 4.352443 2.829555 2.430206 1.208890 2.253494 8 H 2.786170 2.175124 1.094370 2.140804 2.535030 9 Cl 3.283633 2.781373 1.825247 2.724627 3.127994 10 H 2.178286 1.094531 2.145099 2.769391 4.059191 11 H 2.165218 1.097579 2.112165 2.661823 3.847939 12 H 1.094913 2.163879 3.500197 4.689723 5.817578 13 H 1.094034 2.183770 2.867029 4.301131 5.222945 14 H 1.096927 2.183934 2.829316 4.215281 5.039161 6 7 8 9 10 6 H 0.000000 7 O 2.290938 0.000000 8 H 3.447094 3.172382 0.000000 9 Cl 3.963309 3.618882 2.357794 0.000000 10 H 4.606971 2.729735 3.065535 2.961737 0.000000 11 H 4.394649 2.709331 2.512576 3.720354 1.753752 12 H 6.538114 4.904555 3.783934 4.266447 2.510508 13 H 6.065161 4.840481 3.159402 2.913180 2.544790 14 H 5.883582 4.814037 2.606477 3.677890 3.094317 11 12 13 14 11 H 0.000000 12 H 2.488279 0.000000 13 H 3.084834 1.771074 0.000000 14 H 2.529804 1.770230 1.772156 0.000000 Stoichiometry C4H7ClO2 Framework group C1[X(C4H7ClO2)] Deg. of freedom 36 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 2.596240 -0.736630 0.310618 2 6 0 1.163278 -1.041010 -0.130008 3 6 0 0.128307 -0.039076 0.371873 4 6 0 -1.298007 -0.468945 0.026442 5 8 0 -2.217454 0.258006 0.694778 6 1 0 -3.089633 -0.085488 0.423352 7 8 0 -1.582123 -1.365299 -0.733323 8 1 0 0.194313 0.087754 1.456864 9 17 0 0.406562 1.629064 -0.314719 10 1 0 1.091338 -1.106453 -1.220209 11 1 0 0.852975 -2.019757 0.257865 12 1 0 3.271633 -1.520869 -0.046660 13 1 0 2.946078 0.219491 -0.089827 14 1 0 2.679446 -0.696467 1.403647 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7829306 1.6338560 1.1654355 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.0084249505 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 123 RedAO= T EigKep= 3.25D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379199/Gau-8122.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.009500 0.001041 0.001844 Ang= -1.12 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=30101346. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.299423622 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0055 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 -0.000103919 -0.000065045 0.000300778 2 6 0.000713743 0.000019159 0.000044322 3 6 -0.000977577 -0.003244225 0.000729870 4 6 0.000770102 0.001468846 -0.000666981 5 8 0.000015312 -0.001166428 -0.000624728 6 1 0.000120590 0.000680867 0.000039908 7 8 -0.000773396 -0.000039995 0.000319774 8 1 0.000297416 0.000825491 -0.000126863 9 17 0.000467741 0.001242332 0.000148251 10 1 -0.000119971 0.000007810 0.000053343 11 1 -0.000530027 0.000095159 0.000006564 12 1 0.000076233 0.000038194 -0.000291957 13 1 0.000038559 0.000110097 0.000040227 14 1 0.000005193 0.000027737 0.000027490 ------------------------------------------------------------------- Cartesian Forces: Max 0.003244225 RMS 0.000719550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001210705 RMS 0.000420895 Search for a local minimum. Step number 8 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 6 5 7 8 DE= -4.25D-04 DEPred=-4.28D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 3.5676D-01 9.4968D-01 Trust test= 9.93D-01 RLast= 3.17D-01 DXMaxT set to 3.57D-01 ITU= 1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00177 0.00237 0.00286 0.00508 0.03407 Eigenvalues --- 0.04206 0.04864 0.05202 0.05327 0.05360 Eigenvalues --- 0.05532 0.08389 0.10394 0.12424 0.15766 Eigenvalues --- 0.15994 0.16063 0.17189 0.18482 0.21415 Eigenvalues --- 0.23185 0.24511 0.25382 0.27290 0.28314 Eigenvalues --- 0.28550 0.32587 0.34734 0.34757 0.34809 Eigenvalues --- 0.34813 0.34817 0.35149 0.37189 0.44316 Eigenvalues --- 0.80020 RFO step: Lambda=-3.74774334D-04 EMin= 1.76552417D-03 Quartic linear search produced a step of 0.10906. Iteration 1 RMS(Cart)= 0.03793920 RMS(Int)= 0.00349286 Iteration 2 RMS(Cart)= 0.00340775 RMS(Int)= 0.00004295 Iteration 3 RMS(Cart)= 0.00004253 RMS(Int)= 0.00002823 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89083 -0.00008 -0.00050 -0.00226 -0.00276 2.88807 R2 2.06909 0.00002 -0.00005 -0.00003 -0.00008 2.06901 R3 2.06742 0.00009 0.00018 0.00086 0.00104 2.06846 R4 2.07289 -0.00003 -0.00008 -0.00021 -0.00029 2.07260 R5 2.88264 -0.00015 -0.00120 -0.00487 -0.00607 2.87656 R6 2.06836 0.00008 -0.00002 0.00029 0.00027 2.06863 R7 2.07412 0.00016 0.00017 0.00140 0.00157 2.07569 R8 2.88979 -0.00096 -0.00012 -0.00392 -0.00404 2.88575 R9 2.06806 -0.00042 -0.00007 -0.00159 -0.00166 2.06640 R10 3.44922 0.00121 0.00023 0.00754 0.00777 3.45698 R11 2.54974 -0.00002 0.00190 0.00720 0.00910 2.55884 R12 2.28447 0.00081 0.00021 0.00189 0.00210 2.28657 R13 1.84416 0.00001 0.00088 0.00308 0.00397 1.84813 A1 1.91911 0.00048 -0.00021 0.00303 0.00282 1.92193 A2 1.94765 -0.00021 0.00005 -0.00085 -0.00080 1.94685 A3 1.94481 -0.00008 -0.00018 -0.00067 -0.00085 1.94395 A4 1.88523 -0.00014 0.00010 -0.00099 -0.00089 1.88435 A5 1.88030 -0.00013 0.00019 -0.00009 0.00009 1.88039 A6 1.88438 0.00007 0.00007 -0.00048 -0.00041 1.88398 A7 1.99335 -0.00074 -0.00133 -0.00560 -0.00693 1.98642 A8 1.93945 0.00019 -0.00008 -0.00055 -0.00065 1.93880 A9 1.91821 0.00010 0.00097 0.00424 0.00523 1.92344 A10 1.89905 0.00019 0.00004 -0.00039 -0.00037 1.89867 A11 1.85212 0.00055 0.00070 0.00728 0.00799 1.86010 A12 1.85469 -0.00024 -0.00019 -0.00465 -0.00483 1.84986 A13 1.95398 0.00095 -0.00011 0.00393 0.00372 1.95769 A14 1.94055 0.00003 0.00050 0.00891 0.00932 1.94987 A15 1.95314 -0.00011 -0.00131 -0.00704 -0.00837 1.94477 A16 1.88892 0.00006 0.00104 0.00937 0.01031 1.89923 A17 1.89033 -0.00108 -0.00023 -0.01262 -0.01287 1.87746 A18 1.83157 0.00007 0.00019 -0.00296 -0.00270 1.82887 A19 1.95223 -0.00091 0.00087 -0.00177 -0.00091 1.95132 A20 2.17682 0.00028 0.00001 0.00136 0.00136 2.17818 A21 2.15393 0.00063 -0.00080 0.00035 -0.00046 2.15346 A22 1.85628 0.00000 0.00130 0.00382 0.00513 1.86140 D1 3.09540 0.00018 -0.00151 -0.00045 -0.00196 3.09343 D2 -1.03146 0.00002 -0.00255 -0.00567 -0.00821 -1.03968 D3 1.01646 -0.00010 -0.00223 -0.00909 -0.01132 1.00514 D4 -1.09618 0.00019 -0.00149 -0.00022 -0.00172 -1.09790 D5 1.06014 0.00003 -0.00253 -0.00544 -0.00797 1.05217 D6 3.10807 -0.00009 -0.00221 -0.00887 -0.01107 3.09699 D7 1.01180 0.00008 -0.00149 -0.00189 -0.00338 1.00842 D8 -3.11506 -0.00008 -0.00253 -0.00711 -0.00963 -3.12469 D9 -1.06714 -0.00020 -0.00220 -0.01053 -0.01273 -1.07987 D10 -3.03798 -0.00060 0.00644 0.00305 0.00948 -3.02850 D11 -0.92276 0.00016 0.00805 0.02411 0.03220 -0.89056 D12 1.11917 0.00020 0.00778 0.02168 0.02945 1.14862 D13 1.06726 -0.00046 0.00749 0.00815 0.01562 1.08288 D14 -3.10071 0.00030 0.00910 0.02921 0.03834 -3.06236 D15 -1.05878 0.00034 0.00883 0.02678 0.03560 -1.02318 D16 -0.92207 -0.00054 0.00735 0.01005 0.01738 -0.90469 D17 1.19315 0.00022 0.00895 0.03112 0.04010 1.23325 D18 -3.04810 0.00026 0.00869 0.02868 0.03735 -3.01075 D19 2.92131 0.00013 -0.00682 -0.08108 -0.08789 2.83342 D20 -0.19884 0.00021 -0.00939 -0.07769 -0.08707 -0.28591 D21 0.77653 -0.00057 -0.00809 -0.10138 -0.10951 0.66702 D22 -2.34362 -0.00050 -0.01066 -0.09799 -0.10869 -2.45231 D23 -1.20021 -0.00014 -0.00872 -0.09631 -0.10500 -1.30521 D24 1.96283 -0.00007 -0.01129 -0.09292 -0.10419 1.85865 D25 -3.13252 -0.00058 0.00198 -0.15196 -0.14998 3.00069 D26 -0.01204 -0.00066 0.00453 -0.15528 -0.15076 -0.16280 Item Value Threshold Converged? Maximum Force 0.001211 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.209851 0.001800 NO RMS Displacement 0.038389 0.001200 NO Predicted change in Energy=-2.104209D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007348 -0.064400 0.011478 2 6 0 0.035666 0.039493 1.535982 3 6 0 1.439391 0.090447 2.122570 4 6 0 1.428575 0.034161 3.648567 5 8 0 2.641015 -0.303664 4.147965 6 1 0 2.585985 -0.190640 5.117839 7 8 0 0.457300 0.239599 4.340318 8 1 0 2.065865 -0.721958 1.744074 9 17 0 2.313289 1.621054 1.632581 10 1 0 -0.522770 0.915337 1.881456 11 1 0 -0.460104 -0.831828 1.984881 12 1 0 -1.025908 -0.146140 -0.341287 13 1 0 0.456386 0.815574 -0.459821 14 1 0 0.551178 -0.949982 -0.339104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528301 0.000000 3 C 2.555667 1.522211 0.000000 4 C 3.906151 2.530462 1.527073 0.000000 5 O 4.909579 3.705139 2.387770 1.354081 0.000000 6 H 5.721907 4.403043 3.219522 1.883851 0.977987 7 O 4.362766 2.842907 2.430052 1.209999 2.258483 8 H 2.769794 2.178260 1.093494 2.145914 2.506882 9 Cl 3.284219 2.774569 1.829356 2.713881 3.184195 10 H 2.176632 1.094672 2.142115 2.776130 4.078304 11 H 2.168358 1.098408 2.116042 2.661747 3.817700 12 H 1.094871 2.164610 3.493460 4.687849 5.798665 13 H 1.094583 2.182323 2.856721 4.293554 5.220823 14 H 1.096774 2.181916 2.816248 4.199986 4.991887 6 7 8 9 10 6 H 0.000000 7 O 2.306717 0.000000 8 H 3.454723 3.201961 0.000000 9 Cl 3.937464 3.561595 2.358676 0.000000 10 H 4.621873 2.731879 3.066046 2.933123 0.000000 11 H 4.416470 2.745481 2.539799 3.719202 1.751345 12 H 6.545976 4.926066 3.773507 4.262554 2.514054 13 H 6.054581 4.834571 3.132344 2.911191 2.539739 14 H 5.873267 4.829172 2.585711 3.688198 3.092518 11 12 13 14 11 H 0.000000 12 H 2.490253 0.000000 13 H 3.087144 1.770915 0.000000 14 H 2.537235 1.770132 1.772215 0.000000 Stoichiometry C4H7ClO2 Framework group C1[X(C4H7ClO2)] Deg. of freedom 36 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 2.588475 -0.744184 0.328266 2 6 0 1.163263 -1.039036 -0.138145 3 6 0 0.130631 -0.045452 0.375263 4 6 0 -1.295272 -0.461450 0.020722 5 8 0 -2.211226 0.184353 0.780658 6 1 0 -3.088702 -0.034642 0.408454 7 8 0 -1.586415 -1.284293 -0.817290 8 1 0 0.200340 0.087254 1.458434 9 17 0 0.407367 1.624483 -0.318479 10 1 0 1.105815 -1.074250 -1.230741 11 1 0 0.846401 -2.030187 0.213592 12 1 0 3.271218 -1.519815 -0.033675 13 1 0 2.943233 0.220400 -0.048348 14 1 0 2.654996 -0.724719 1.422848 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7835744 1.6153805 1.1799958 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 373.9497257111 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 123 RedAO= T EigKep= 3.28D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379199/Gau-8122.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.010352 -0.000030 0.000508 Ang= -1.19 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=30101346. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.299256408 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0055 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 -0.000539803 -0.000088920 -0.000665355 2 6 -0.000772772 0.000073226 0.000123252 3 6 0.000374628 -0.002437730 0.001289735 4 6 0.000286890 -0.001217184 0.003049780 5 8 -0.000944809 0.004321432 -0.000650089 6 1 -0.001126661 -0.002737370 -0.001939708 7 8 0.001846587 0.001443424 -0.001288947 8 1 0.000000256 0.000312995 0.000046479 9 17 0.000704484 0.000698385 0.000494868 10 1 0.000059438 -0.000024791 0.000175442 11 1 0.000182785 -0.000136844 -0.000494620 12 1 0.000031347 0.000034877 -0.000267053 13 1 -0.000067439 -0.000152946 0.000218871 14 1 -0.000034932 -0.000088555 -0.000092654 ------------------------------------------------------------------- Cartesian Forces: Max 0.004321432 RMS 0.001209768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003208637 RMS 0.000882000 Search for a local minimum. Step number 9 out of a maximum of 71 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 6 7 8 9 DE= 1.67D-04 DEPred=-2.10D-04 R=-7.95D-01 Trust test=-7.95D-01 RLast= 3.41D-01 DXMaxT set to 1.78D-01 ITU= -1 1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00108 0.00237 0.00325 0.01748 0.03109 Eigenvalues --- 0.03689 0.04315 0.05155 0.05370 0.05379 Eigenvalues --- 0.05519 0.08310 0.10434 0.12390 0.15662 Eigenvalues --- 0.15977 0.16062 0.16922 0.18366 0.20343 Eigenvalues --- 0.22569 0.24280 0.25429 0.27066 0.28145 Eigenvalues --- 0.28547 0.32156 0.34710 0.34741 0.34810 Eigenvalues --- 0.34813 0.34816 0.35041 0.37178 0.45866 Eigenvalues --- 0.80338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.36611055D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.34440 0.65560 Iteration 1 RMS(Cart)= 0.04935205 RMS(Int)= 0.00156726 Iteration 2 RMS(Cart)= 0.00206482 RMS(Int)= 0.00004009 Iteration 3 RMS(Cart)= 0.00000393 RMS(Int)= 0.00003999 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88807 0.00084 0.00181 -0.00319 -0.00138 2.88669 R2 2.06901 0.00005 0.00005 -0.00009 -0.00004 2.06897 R3 2.06846 -0.00025 -0.00068 0.00147 0.00079 2.06926 R4 2.07260 0.00009 0.00019 -0.00039 -0.00020 2.07240 R5 2.87656 0.00145 0.00398 -0.00766 -0.00368 2.87289 R6 2.06863 0.00000 -0.00017 0.00033 0.00015 2.06878 R7 2.07569 -0.00017 -0.00103 0.00187 0.00084 2.07653 R8 2.88575 -0.00089 0.00265 -0.00697 -0.00433 2.88142 R9 2.06640 -0.00025 0.00109 -0.00245 -0.00137 2.06504 R10 3.45698 0.00079 -0.00509 0.01030 0.00521 3.46219 R11 2.55884 -0.00321 -0.00597 0.00552 -0.00045 2.55840 R12 2.28657 -0.00197 -0.00137 0.00030 -0.00108 2.28549 R13 1.84813 -0.00217 -0.00260 0.00224 -0.00037 1.84776 A1 1.92193 0.00040 -0.00185 0.00488 0.00303 1.92495 A2 1.94685 -0.00027 0.00052 -0.00269 -0.00216 1.94469 A3 1.94395 0.00008 0.00056 -0.00159 -0.00103 1.94292 A4 1.88435 -0.00008 0.00058 -0.00079 -0.00020 1.88414 A5 1.88039 -0.00019 -0.00006 0.00074 0.00068 1.88106 A6 1.88398 0.00005 0.00027 -0.00052 -0.00026 1.88372 A7 1.98642 0.00079 0.00455 -0.01162 -0.00708 1.97933 A8 1.93880 -0.00009 0.00043 -0.00248 -0.00206 1.93673 A9 1.92344 -0.00048 -0.00343 0.00762 0.00420 1.92764 A10 1.89867 -0.00038 0.00024 -0.00142 -0.00119 1.89748 A11 1.86010 -0.00009 -0.00524 0.01280 0.00757 1.86767 A12 1.84986 0.00022 0.00317 -0.00388 -0.00071 1.84915 A13 1.95769 0.00086 -0.00244 0.00621 0.00375 1.96144 A14 1.94987 -0.00036 -0.00611 0.01288 0.00675 1.95662 A15 1.94477 0.00078 0.00549 -0.01416 -0.00868 1.93609 A16 1.89923 0.00005 -0.00676 0.01715 0.01038 1.90961 A17 1.87746 -0.00146 0.00844 -0.02026 -0.01182 1.86564 A18 1.82887 0.00002 0.00177 -0.00305 -0.00126 1.82761 A19 1.95132 -0.00176 0.00060 -0.00353 -0.00311 1.94821 A20 2.17818 0.00052 -0.00089 0.00341 0.00234 2.18052 A21 2.15346 0.00124 0.00030 0.00081 0.00093 2.15440 A22 1.86140 -0.00081 -0.00336 0.00568 0.00232 1.86372 D1 3.09343 0.00008 0.00129 0.00439 0.00568 3.09911 D2 -1.03968 0.00009 0.00539 -0.00813 -0.00274 -1.04242 D3 1.00514 0.00000 0.00742 -0.00969 -0.00226 1.00288 D4 -1.09790 0.00006 0.00113 0.00491 0.00603 -1.09187 D5 1.05217 0.00008 0.00522 -0.00762 -0.00239 1.04978 D6 3.09699 -0.00001 0.00726 -0.00917 -0.00191 3.09508 D7 1.00842 0.00000 0.00222 0.00129 0.00350 1.01192 D8 -3.12469 0.00001 0.00631 -0.01123 -0.00491 -3.12961 D9 -1.07987 -0.00008 0.00835 -0.01279 -0.00444 -1.08431 D10 -3.02850 -0.00038 -0.00621 -0.01050 -0.01671 -3.04521 D11 -0.89056 0.00005 -0.02111 0.02591 0.00480 -0.88576 D12 1.14862 0.00035 -0.01931 0.02122 0.00191 1.15053 D13 1.08288 -0.00053 -0.01024 0.00213 -0.00811 1.07477 D14 -3.06236 -0.00010 -0.02514 0.03854 0.01340 -3.04896 D15 -1.02318 0.00020 -0.02334 0.03385 0.01051 -1.01267 D16 -0.90469 -0.00055 -0.01139 0.00085 -0.01054 -0.91523 D17 1.23325 -0.00012 -0.02629 0.03726 0.01097 1.24422 D18 -3.01075 0.00017 -0.02449 0.03257 0.00808 -3.00267 D19 2.83342 -0.00006 0.05762 -0.12728 -0.06965 2.76377 D20 -0.28591 -0.00038 0.05708 -0.16087 -0.10379 -0.38970 D21 0.66702 -0.00023 0.07180 -0.16045 -0.08866 0.57836 D22 -2.45231 -0.00055 0.07126 -0.19404 -0.12280 -2.57511 D23 -1.30521 0.00047 0.06884 -0.15506 -0.08621 -1.39142 D24 1.85865 0.00015 0.06830 -0.18865 -0.12035 1.73830 D25 3.00069 0.00228 0.09832 0.01434 0.11267 3.11336 D26 -0.16280 0.00259 0.09884 0.04741 0.14623 -0.01657 Item Value Threshold Converged? Maximum Force 0.003209 0.000450 NO RMS Force 0.000882 0.000300 NO Maximum Displacement 0.245468 0.001800 NO RMS Displacement 0.049353 0.001200 NO Predicted change in Energy=-3.724800D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012999 -0.074596 0.015935 2 6 0 0.033344 0.027193 1.539977 3 6 0 1.435985 0.100756 2.121692 4 6 0 1.434907 0.066014 3.646080 5 8 0 2.630787 -0.336436 4.136794 6 1 0 2.560020 -0.307922 5.111606 7 8 0 0.495749 0.369495 4.345079 8 1 0 2.081417 -0.694498 1.740722 9 17 0 2.269757 1.654758 1.625167 10 1 0 -0.534962 0.898119 1.882031 11 1 0 -0.455679 -0.848067 1.989705 12 1 0 -1.016545 -0.167903 -0.344663 13 1 0 0.454772 0.812370 -0.450068 14 1 0 0.570665 -0.952231 -0.332559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527573 0.000000 3 C 2.547519 1.520265 0.000000 4 C 3.901223 2.530130 1.524784 0.000000 5 O 4.889054 3.690853 2.383133 1.353845 0.000000 6 H 5.701546 4.387816 3.220258 1.885066 0.977793 7 O 4.378556 2.863492 2.428933 1.209429 2.258342 8 H 2.763606 2.180766 1.092772 2.150986 2.484185 9 Cl 3.266994 2.767268 1.832112 2.702808 3.225441 10 H 2.174569 1.094753 2.139593 2.772120 4.077996 11 H 2.171101 1.098853 2.120396 2.674591 3.794473 12 H 1.094850 2.166148 3.488551 4.689388 5.780561 13 H 1.095003 2.180455 2.843083 4.277398 5.205199 14 H 1.096669 2.180454 2.807296 4.196821 4.959680 6 7 8 9 10 6 H 0.000000 7 O 2.303839 0.000000 8 H 3.426567 3.229412 0.000000 9 Cl 4.011437 3.492410 2.359625 0.000000 10 H 4.632883 2.721840 3.066241 2.916321 0.000000 11 H 4.374068 2.816995 2.553904 3.718201 1.751298 12 H 6.525511 4.956764 3.771406 4.242889 2.515252 13 H 6.051392 4.815730 3.117079 2.882774 2.534879 14 H 5.831947 4.861365 2.578234 3.676411 3.090407 11 12 13 14 11 H 0.000000 12 H 2.495289 0.000000 13 H 3.088440 1.771106 0.000000 14 H 2.541091 1.770467 1.772302 0.000000 Stoichiometry C4H7ClO2 Framework group C1[X(C4H7ClO2)] Deg. of freedom 36 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 2.578389 -0.754976 0.330668 2 6 0 1.155007 -1.049566 -0.139096 3 6 0 0.128911 -0.057048 0.383631 4 6 0 -1.297733 -0.447569 0.013299 5 8 0 -2.203080 0.130124 0.837624 6 1 0 -3.087137 -0.144682 0.522973 7 8 0 -1.600923 -1.171409 -0.906947 8 1 0 0.199721 0.076037 1.465955 9 17 0 0.420996 1.613056 -0.310683 10 1 0 1.099479 -1.069347 -1.232261 11 1 0 0.838341 -2.046547 0.197401 12 1 0 3.266527 -1.522379 -0.038461 13 1 0 2.927596 0.215993 -0.035808 14 1 0 2.643126 -0.745799 1.425386 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8069674 1.5975526 1.1968471 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3283575815 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 123 RedAO= T EigKep= 3.32D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379199/Gau-8122.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.012555 -0.000294 0.002847 Ang= -1.48 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=30101346. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.299519042 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0055 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 -0.000843734 -0.000314679 -0.001298950 2 6 -0.001689322 0.000500484 -0.000106082 3 6 0.001233836 -0.000565983 0.000905250 4 6 0.002354273 0.002677047 0.003595126 5 8 -0.001975796 -0.000823744 -0.000618337 6 1 -0.000532567 0.000609931 -0.001929850 7 8 0.000206054 -0.001436033 -0.001000816 8 1 -0.000330628 0.000006494 0.000332529 9 17 0.001233985 0.000536997 0.000495351 10 1 0.000149441 -0.000157597 0.000430100 11 1 0.000554229 -0.000377371 -0.000706047 12 1 0.000002266 -0.000019681 -0.000178158 13 1 -0.000276073 -0.000462500 0.000327868 14 1 -0.000085965 -0.000173366 -0.000247983 ------------------------------------------------------------------- Cartesian Forces: Max 0.003595126 RMS 0.001094861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003081686 RMS 0.000910489 Search for a local minimum. Step number 10 out of a maximum of 71 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 8 9 10 DE= -2.63D-04 DEPred=-3.72D-04 R= 7.05D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 3.0000D-01 9.3088D-01 Trust test= 7.05D-01 RLast= 3.10D-01 DXMaxT set to 3.00D-01 ITU= 1 -1 1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00115 0.00237 0.00340 0.02053 0.03447 Eigenvalues --- 0.03973 0.04406 0.05287 0.05337 0.05410 Eigenvalues --- 0.05506 0.08275 0.10502 0.12334 0.15698 Eigenvalues --- 0.16009 0.16033 0.17045 0.18100 0.21628 Eigenvalues --- 0.23082 0.24481 0.25398 0.27112 0.28454 Eigenvalues --- 0.28644 0.32991 0.34714 0.34741 0.34812 Eigenvalues --- 0.34813 0.34819 0.35362 0.37243 0.46547 Eigenvalues --- 0.80877 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.13358544D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55701 0.16729 0.27570 Iteration 1 RMS(Cart)= 0.01488501 RMS(Int)= 0.00009971 Iteration 2 RMS(Cart)= 0.00011651 RMS(Int)= 0.00003068 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88669 0.00148 0.00137 0.00102 0.00239 2.88908 R2 2.06897 0.00006 0.00004 0.00017 0.00021 2.06918 R3 2.06926 -0.00063 -0.00064 -0.00050 -0.00114 2.06811 R4 2.07240 0.00018 0.00017 0.00028 0.00045 2.07285 R5 2.87289 0.00274 0.00330 0.00223 0.00554 2.87842 R6 2.06878 -0.00007 -0.00014 0.00021 0.00007 2.06885 R7 2.07653 -0.00023 -0.00080 0.00061 -0.00019 2.07634 R8 2.88142 0.00003 0.00303 -0.00174 0.00129 2.88272 R9 2.06504 -0.00032 0.00106 -0.00138 -0.00032 2.06472 R10 3.46219 0.00088 -0.00445 0.00807 0.00362 3.46581 R11 2.55840 -0.00308 -0.00231 -0.00268 -0.00499 2.55341 R12 2.28549 -0.00110 -0.00010 -0.00021 -0.00031 2.28518 R13 1.84776 -0.00186 -0.00093 -0.00147 -0.00240 1.84536 A1 1.92495 0.00020 -0.00212 0.00218 0.00006 1.92502 A2 1.94469 -0.00018 0.00118 -0.00069 0.00048 1.94517 A3 1.94292 0.00029 0.00069 0.00114 0.00183 1.94475 A4 1.88414 -0.00006 0.00033 -0.00116 -0.00082 1.88332 A5 1.88106 -0.00025 -0.00033 -0.00116 -0.00148 1.87958 A6 1.88372 -0.00002 0.00023 -0.00045 -0.00022 1.88349 A7 1.97933 0.00247 0.00505 0.00543 0.01047 1.98980 A8 1.93673 -0.00025 0.00109 0.00249 0.00357 1.94031 A9 1.92764 -0.00117 -0.00330 -0.00380 -0.00709 1.92055 A10 1.89748 -0.00099 0.00063 -0.00095 -0.00035 1.89713 A11 1.86767 -0.00075 -0.00556 -0.00137 -0.00692 1.86076 A12 1.84915 0.00056 0.00165 -0.00244 -0.00080 1.84835 A13 1.96144 -0.00016 -0.00269 0.00283 0.00025 1.96170 A14 1.95662 -0.00037 -0.00556 0.00388 -0.00158 1.95505 A15 1.93609 0.00179 0.00615 0.00374 0.00991 1.94600 A16 1.90961 0.00012 -0.00744 0.00225 -0.00509 1.90452 A17 1.86564 -0.00116 0.00879 -0.01045 -0.00167 1.86397 A18 1.82761 -0.00026 0.00130 -0.00331 -0.00209 1.82551 A19 1.94821 -0.00120 0.00163 -0.00461 -0.00296 1.94524 A20 2.18052 0.00013 -0.00141 0.00138 -0.00002 2.18050 A21 2.15440 0.00109 -0.00029 0.00329 0.00302 2.15741 A22 1.86372 -0.00158 -0.00244 -0.00227 -0.00471 1.85901 D1 3.09911 -0.00010 -0.00197 0.00254 0.00056 3.09967 D2 -1.04242 0.00021 0.00348 0.00717 0.01066 -1.03176 D3 1.00288 0.00002 0.00412 0.00333 0.00745 1.01033 D4 -1.09187 -0.00016 -0.00220 0.00209 -0.00012 -1.09199 D5 1.04978 0.00015 0.00325 0.00672 0.00998 1.05977 D6 3.09508 -0.00004 0.00390 0.00288 0.00678 3.10186 D7 1.01192 -0.00011 -0.00062 0.00182 0.00119 1.01311 D8 -3.12961 0.00020 0.00483 0.00645 0.01129 -3.11832 D9 -1.08431 0.00001 0.00548 0.00260 0.00808 -1.07623 D10 -3.04521 0.00026 0.00479 -0.01898 -0.01417 -3.05938 D11 -0.88576 0.00001 -0.01100 -0.01088 -0.02191 -0.90767 D12 1.15053 0.00061 -0.00897 -0.01015 -0.01911 1.13143 D13 1.07477 -0.00040 -0.00071 -0.02529 -0.02598 1.04879 D14 -3.04896 -0.00065 -0.01651 -0.01719 -0.03372 -3.08268 D15 -1.01267 -0.00005 -0.01447 -0.01646 -0.03092 -1.04359 D16 -0.91523 -0.00018 -0.00012 -0.02130 -0.02141 -0.93664 D17 1.24422 -0.00043 -0.01591 -0.01320 -0.02915 1.21508 D18 -3.00267 0.00017 -0.01388 -0.01247 -0.02634 -3.02902 D19 2.76377 -0.00115 0.05508 -0.06233 -0.00726 2.75651 D20 -0.38970 -0.00009 0.06998 -0.05717 0.01280 -0.37690 D21 0.57836 -0.00064 0.06947 -0.07111 -0.00158 0.57677 D22 -2.57511 0.00042 0.08437 -0.06595 0.01847 -2.55664 D23 -1.39142 0.00020 0.06714 -0.06300 0.00411 -1.38731 D24 1.73830 0.00126 0.08204 -0.05783 0.02416 1.76246 D25 3.11336 0.00014 -0.00856 -0.00123 -0.00979 3.10357 D26 -0.01657 -0.00089 -0.02322 -0.00629 -0.02951 -0.04607 Item Value Threshold Converged? Maximum Force 0.003082 0.000450 NO RMS Force 0.000910 0.000300 NO Maximum Displacement 0.052286 0.001800 NO RMS Displacement 0.014877 0.001200 NO Predicted change in Energy=-1.070210D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006118 -0.068899 0.011428 2 6 0 0.038063 0.023264 1.537151 3 6 0 1.441556 0.099064 2.124169 4 6 0 1.435772 0.074029 3.649421 5 8 0 2.625880 -0.334931 4.141506 6 1 0 2.554053 -0.290432 5.114365 7 8 0 0.490926 0.370964 4.343264 8 1 0 2.083670 -0.704384 1.755467 9 17 0 2.297425 1.641663 1.622641 10 1 0 -0.538307 0.883142 1.893477 11 1 0 -0.439390 -0.862736 1.977940 12 1 0 -1.025998 -0.163092 -0.341846 13 1 0 0.440587 0.822001 -0.452513 14 1 0 0.562861 -0.942601 -0.348969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528838 0.000000 3 C 2.559759 1.523196 0.000000 4 C 3.911435 2.533347 1.525468 0.000000 5 O 4.898109 3.688870 2.379207 1.351205 0.000000 6 H 5.707978 4.384640 3.214130 1.878682 0.976521 7 O 4.381017 2.863607 2.429405 1.209265 2.257659 8 H 2.785988 2.182118 1.092603 2.147734 2.474606 9 Cl 3.282090 2.780511 1.834026 2.703286 3.218615 10 H 2.178276 1.094788 2.141927 2.763149 4.068098 11 H 2.166985 1.098750 2.117640 2.680971 3.788862 12 H 1.094961 2.167392 3.498396 4.695397 5.784997 13 H 1.094398 2.181461 2.857248 4.286691 5.217184 14 H 1.096907 2.183062 2.823753 4.216946 4.978924 6 7 8 9 10 6 H 0.000000 7 O 2.299681 0.000000 8 H 3.416843 3.223336 0.000000 9 Cl 3.998873 3.504269 2.359506 0.000000 10 H 4.616718 2.706123 3.068232 2.947894 0.000000 11 H 4.373259 2.825289 2.537794 3.726715 1.750717 12 H 6.527115 4.953436 3.789690 4.261630 2.515774 13 H 6.057589 4.817203 3.147181 2.902751 2.542762 14 H 5.851341 4.873159 2.607347 3.684343 3.094265 11 12 13 14 11 H 0.000000 12 H 2.492994 0.000000 13 H 3.085418 1.770177 0.000000 14 H 2.534836 1.769791 1.771862 0.000000 Stoichiometry C4H7ClO2 Framework group C1[X(C4H7ClO2)] Deg. of freedom 36 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 2.589681 -0.750274 0.321333 2 6 0 1.159539 -1.050189 -0.128209 3 6 0 0.127452 -0.053095 0.382405 4 6 0 -1.297664 -0.449306 0.009422 5 8 0 -2.202090 0.127602 0.830973 6 1 0 -3.082918 -0.143976 0.508511 7 8 0 -1.595102 -1.191496 -0.897775 8 1 0 0.189552 0.082588 1.464770 9 17 0 0.410542 1.621348 -0.310238 10 1 0 1.090216 -1.099130 -1.219703 11 1 0 0.849298 -2.038648 0.237787 12 1 0 3.272587 -1.524867 -0.042789 13 1 0 2.936894 0.213048 -0.064882 14 1 0 2.668639 -0.723583 1.415069 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7914884 1.5989640 1.1912639 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 373.9825231009 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 123 RedAO= T EigKep= 3.35D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379199/Gau-8122.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001895 -0.000398 -0.001971 Ang= 0.32 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=30101346. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.299647627 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0055 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 -0.000054364 -0.000086009 -0.000644877 2 6 -0.000815449 0.000288243 0.000452074 3 6 0.000746389 -0.000401710 -0.000058947 4 6 -0.000044330 0.000531429 0.000884484 5 8 -0.000583152 0.000176721 -0.000107478 6 1 -0.000135187 -0.000027929 -0.000491497 7 8 0.000507784 -0.000227920 -0.000329637 8 1 -0.000274689 0.000000816 -0.000030863 9 17 0.000096998 0.000066525 0.000247695 10 1 0.000261578 0.000037753 -0.000000283 11 1 0.000349453 -0.000274626 -0.000242185 12 1 -0.000008858 0.000011202 0.000129677 13 1 -0.000027229 -0.000081767 0.000149634 14 1 -0.000018946 -0.000012727 0.000042204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000884484 RMS 0.000336507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000902445 RMS 0.000229318 Search for a local minimum. Step number 11 out of a maximum of 71 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 8 9 10 11 DE= -1.29D-04 DEPred=-1.07D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 9.45D-02 DXNew= 5.0454D-01 2.8362D-01 Trust test= 1.20D+00 RLast= 9.45D-02 DXMaxT set to 3.00D-01 ITU= 1 1 -1 1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00114 0.00237 0.00313 0.02053 0.03350 Eigenvalues --- 0.04041 0.04543 0.05111 0.05306 0.05436 Eigenvalues --- 0.05531 0.08355 0.10607 0.12405 0.15725 Eigenvalues --- 0.16001 0.16147 0.17020 0.17649 0.21162 Eigenvalues --- 0.23049 0.24518 0.25483 0.27035 0.28475 Eigenvalues --- 0.28590 0.32579 0.34699 0.34738 0.34790 Eigenvalues --- 0.34813 0.34816 0.35160 0.36359 0.43336 Eigenvalues --- 0.79821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-6.80890983D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30299 -0.20592 -0.07538 -0.02169 Iteration 1 RMS(Cart)= 0.01189666 RMS(Int)= 0.00008140 Iteration 2 RMS(Cart)= 0.00010915 RMS(Int)= 0.00000553 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88908 0.00034 0.00053 0.00066 0.00119 2.89028 R2 2.06918 -0.00004 0.00006 -0.00018 -0.00013 2.06905 R3 2.06811 -0.00014 -0.00025 -0.00024 -0.00048 2.06763 R4 2.07285 -0.00001 0.00011 -0.00014 -0.00003 2.07282 R5 2.87842 0.00033 0.00119 -0.00021 0.00098 2.87941 R6 2.06885 -0.00011 0.00004 -0.00040 -0.00036 2.06849 R7 2.07634 -0.00003 0.00006 0.00005 0.00010 2.07644 R8 2.88272 -0.00005 -0.00012 -0.00017 -0.00029 2.88243 R9 2.06472 -0.00015 -0.00027 -0.00046 -0.00073 2.06399 R10 3.46581 0.00003 0.00177 -0.00040 0.00137 3.46718 R11 2.55341 -0.00090 -0.00136 -0.00080 -0.00215 2.55125 R12 2.28518 -0.00064 -0.00015 -0.00051 -0.00066 2.28452 R13 1.84536 -0.00048 -0.00068 -0.00021 -0.00089 1.84447 A1 1.92502 -0.00015 0.00037 -0.00150 -0.00112 1.92390 A2 1.94517 -0.00010 -0.00008 -0.00067 -0.00075 1.94443 A3 1.94475 -0.00001 0.00044 -0.00035 0.00009 1.94484 A4 1.88332 0.00012 -0.00029 0.00100 0.00071 1.88403 A5 1.87958 0.00008 -0.00038 0.00086 0.00048 1.88006 A6 1.88349 0.00007 -0.00010 0.00078 0.00068 1.88417 A7 1.98980 0.00041 0.00233 -0.00055 0.00178 1.99158 A8 1.94031 -0.00002 0.00087 0.00083 0.00169 1.94199 A9 1.92055 -0.00022 -0.00163 -0.00133 -0.00295 1.91760 A10 1.89713 -0.00023 -0.00023 -0.00081 -0.00105 1.89608 A11 1.86076 -0.00020 -0.00119 -0.00195 -0.00313 1.85763 A12 1.84835 0.00025 -0.00041 0.00405 0.00364 1.85199 A13 1.96170 -0.00028 0.00052 -0.00254 -0.00203 1.95967 A14 1.95505 -0.00016 0.00038 -0.00056 -0.00019 1.95485 A15 1.94600 0.00043 0.00198 0.00016 0.00212 1.94812 A16 1.90452 0.00031 -0.00031 0.00327 0.00295 1.90747 A17 1.86397 -0.00032 -0.00193 -0.00261 -0.00455 1.85942 A18 1.82551 0.00003 -0.00082 0.00261 0.00180 1.82731 A19 1.94524 -0.00031 -0.00122 -0.00039 -0.00163 1.94362 A20 2.18050 0.00021 0.00025 0.00071 0.00095 2.18145 A21 2.15741 0.00010 0.00099 -0.00031 0.00067 2.15808 A22 1.85901 -0.00030 -0.00109 0.00002 -0.00107 1.85794 D1 3.09967 -0.00003 0.00068 -0.00072 -0.00005 3.09962 D2 -1.03176 -0.00005 0.00279 -0.00156 0.00123 -1.03053 D3 1.01033 0.00011 0.00179 0.00311 0.00490 1.01523 D4 -1.09199 -0.00004 0.00051 -0.00089 -0.00038 -1.09237 D5 1.05977 -0.00006 0.00262 -0.00173 0.00089 1.06066 D6 3.10186 0.00009 0.00163 0.00293 0.00456 3.10642 D7 1.01311 -0.00003 0.00063 -0.00059 0.00003 1.01314 D8 -3.11832 -0.00004 0.00273 -0.00143 0.00131 -3.11701 D9 -1.07623 0.00011 0.00174 0.00323 0.00498 -1.07125 D10 -3.05938 -0.00009 -0.00571 -0.00949 -0.01521 -3.07459 D11 -0.90767 0.00000 -0.00547 -0.00752 -0.01299 -0.92066 D12 1.13143 0.00022 -0.00496 -0.00450 -0.00946 1.12197 D13 1.04879 -0.00017 -0.00832 -0.00956 -0.01788 1.03091 D14 -3.08268 -0.00009 -0.00809 -0.00758 -0.01566 -3.09835 D15 -1.04359 0.00013 -0.00758 -0.00456 -0.01213 -1.05572 D16 -0.93664 -0.00025 -0.00713 -0.01288 -0.02002 -0.95666 D17 1.21508 -0.00016 -0.00690 -0.01091 -0.01781 1.19727 D18 -3.02902 0.00006 -0.00639 -0.00789 -0.01428 -3.04329 D19 2.75651 -0.00017 -0.01087 -0.00727 -0.01814 2.73837 D20 -0.37690 -0.00007 -0.00809 -0.00908 -0.01717 -0.39407 D21 0.57677 0.00000 -0.01146 -0.00718 -0.01865 0.55813 D22 -2.55664 0.00011 -0.00868 -0.00899 -0.01768 -2.57431 D23 -1.38731 -0.00002 -0.00940 -0.01044 -0.01983 -1.40715 D24 1.76246 0.00008 -0.00662 -0.01225 -0.01886 1.74360 D25 3.10357 0.00010 0.00472 -0.00315 0.00157 3.10515 D26 -0.04607 0.00000 0.00198 -0.00136 0.00062 -0.04545 Item Value Threshold Converged? Maximum Force 0.000902 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.057213 0.001800 NO RMS Displacement 0.011911 0.001200 NO Predicted change in Energy=-1.192461D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004169 -0.065883 0.010747 2 6 0 0.040262 0.016847 1.537550 3 6 0 1.444550 0.096156 2.123550 4 6 0 1.436347 0.082594 3.648783 5 8 0 2.617662 -0.344965 4.143114 6 1 0 2.545477 -0.293452 5.115128 7 8 0 0.496962 0.401240 4.339792 8 1 0 2.086188 -0.709044 1.759007 9 17 0 2.301215 1.638389 1.619609 10 1 0 -0.539889 0.870188 1.902764 11 1 0 -0.427478 -0.877875 1.971216 12 1 0 -1.028849 -0.163072 -0.338851 13 1 0 0.432442 0.830379 -0.447997 14 1 0 0.564158 -0.934450 -0.356912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529469 0.000000 3 C 2.562204 1.523716 0.000000 4 C 3.912606 2.531932 1.525315 0.000000 5 O 4.897417 3.682779 2.376850 1.350065 0.000000 6 H 5.706553 4.378522 3.211444 1.876632 0.976051 7 O 4.381972 2.865116 2.429553 1.208914 2.256739 8 H 2.793720 2.182149 1.092217 2.149474 2.469613 9 Cl 3.281676 2.783531 1.834752 2.699268 3.225200 10 H 2.179898 1.094599 2.141464 2.752161 4.057818 11 H 2.165430 1.098805 2.115758 2.685251 3.778096 12 H 1.094893 2.167084 3.499761 4.694547 5.780843 13 H 1.094143 2.181293 2.859424 4.283762 5.218709 14 H 1.096891 2.183672 2.826647 4.223824 4.981427 6 7 8 9 10 6 H 0.000000 7 O 2.297860 0.000000 8 H 3.412802 3.227820 0.000000 9 Cl 4.001291 3.490740 2.361379 0.000000 10 H 4.603566 2.689623 3.067722 2.956718 0.000000 11 H 4.366257 2.846204 2.528251 3.728401 1.753010 12 H 6.522170 4.953407 3.795069 4.262646 2.516257 13 H 6.056095 4.807416 3.158412 2.901756 2.544227 14 H 5.854890 4.883402 2.616199 3.680150 3.095445 11 12 13 14 11 H 0.000000 12 H 2.491786 0.000000 13 H 3.083859 1.770375 0.000000 14 H 2.531151 1.770035 1.772080 0.000000 Stoichiometry C4H7ClO2 Framework group C1[X(C4H7ClO2)] Deg. of freedom 36 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 2.591756 -0.749041 0.314469 2 6 0 1.157935 -1.053205 -0.122471 3 6 0 0.126778 -0.053668 0.386796 4 6 0 -1.296982 -0.447001 0.006289 5 8 0 -2.200770 0.111893 0.839043 6 1 0 -3.080530 -0.156952 0.512822 7 8 0 -1.593126 -1.173110 -0.913785 8 1 0 0.186937 0.080847 1.469026 9 17 0 0.408915 1.621305 -0.306874 10 1 0 1.079152 -1.112295 -1.212630 11 1 0 0.851987 -2.037151 0.259132 12 1 0 3.271382 -1.526704 -0.049041 13 1 0 2.934999 0.211101 -0.082345 14 1 0 2.678765 -0.713811 1.407336 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7936044 1.5970409 1.1937828 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.0483155926 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 123 RedAO= T EigKep= 3.36D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379199/Gau-8122.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002203 -0.000182 -0.000268 Ang= -0.26 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=30101346. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.299660631 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0055 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 -0.000007336 0.000025262 -0.000147751 2 6 -0.000190308 0.000017592 0.000078175 3 6 0.000144354 0.000206221 -0.000159216 4 6 -0.000181881 0.000011425 0.000008680 5 8 0.000127611 -0.000030569 0.000120014 6 1 0.000026881 -0.000030289 0.000044788 7 8 0.000055277 0.000001253 0.000013562 8 1 -0.000038832 -0.000010214 -0.000007712 9 17 -0.000042063 -0.000132437 0.000027018 10 1 0.000073645 -0.000025722 -0.000067949 11 1 0.000055602 -0.000061289 -0.000013771 12 1 -0.000017784 0.000004575 0.000051685 13 1 0.000006417 0.000003537 0.000002412 14 1 -0.000011583 0.000020654 0.000050064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206221 RMS 0.000080365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207420 RMS 0.000054507 Search for a local minimum. Step number 12 out of a maximum of 71 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 8 9 10 11 12 DE= -1.30D-05 DEPred=-1.19D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.58D-02 DXNew= 5.0454D-01 1.9747D-01 Trust test= 1.09D+00 RLast= 6.58D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 -1 1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00113 0.00236 0.00292 0.02050 0.03367 Eigenvalues --- 0.04052 0.04455 0.05219 0.05317 0.05454 Eigenvalues --- 0.05537 0.08372 0.10574 0.12445 0.15696 Eigenvalues --- 0.15968 0.16032 0.16982 0.17734 0.21033 Eigenvalues --- 0.22858 0.24521 0.25488 0.26938 0.28424 Eigenvalues --- 0.28536 0.32499 0.34636 0.34733 0.34778 Eigenvalues --- 0.34814 0.34818 0.35238 0.37476 0.45842 Eigenvalues --- 0.79887 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.62188047D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06136 -0.08930 0.00611 0.00197 0.01986 Iteration 1 RMS(Cart)= 0.00180482 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89028 0.00005 0.00009 0.00020 0.00029 2.89057 R2 2.06905 0.00000 -0.00001 0.00000 -0.00001 2.06904 R3 2.06763 0.00000 -0.00004 0.00001 -0.00002 2.06761 R4 2.07282 -0.00003 0.00000 -0.00010 -0.00010 2.07272 R5 2.87941 0.00009 0.00011 0.00043 0.00054 2.87994 R6 2.06849 -0.00008 -0.00003 -0.00023 -0.00027 2.06823 R7 2.07644 0.00002 -0.00004 0.00007 0.00003 2.07647 R8 2.88243 0.00019 0.00012 0.00056 0.00068 2.88311 R9 2.06399 -0.00001 0.00003 -0.00007 -0.00004 2.06395 R10 3.46718 -0.00014 -0.00028 -0.00033 -0.00062 3.46656 R11 2.55125 0.00021 -0.00016 0.00063 0.00047 2.55172 R12 2.28452 -0.00003 -0.00005 -0.00002 -0.00007 2.28444 R13 1.84447 0.00004 -0.00006 0.00007 0.00001 1.84448 A1 1.92390 -0.00006 -0.00019 -0.00025 -0.00044 1.92346 A2 1.94443 0.00002 0.00000 0.00018 0.00018 1.94461 A3 1.94484 -0.00005 -0.00001 -0.00035 -0.00036 1.94449 A4 1.88403 0.00003 0.00009 0.00017 0.00026 1.88430 A5 1.88006 0.00005 0.00005 0.00015 0.00020 1.88027 A6 1.88417 0.00002 0.00006 0.00012 0.00018 1.88435 A7 1.99158 0.00008 0.00011 0.00024 0.00034 1.99193 A8 1.94199 -0.00005 0.00006 -0.00034 -0.00028 1.94172 A9 1.91760 -0.00001 -0.00018 -0.00010 -0.00028 1.91732 A10 1.89608 -0.00001 -0.00002 -0.00001 -0.00003 1.89605 A11 1.85763 -0.00005 -0.00032 -0.00021 -0.00054 1.85709 A12 1.85199 0.00005 0.00036 0.00045 0.00081 1.85279 A13 1.95967 -0.00003 -0.00029 0.00013 -0.00015 1.95951 A14 1.95485 -0.00003 -0.00030 -0.00029 -0.00058 1.95427 A15 1.94812 0.00004 0.00021 0.00038 0.00059 1.94871 A16 1.90747 0.00003 -0.00011 -0.00003 -0.00013 1.90734 A17 1.85942 0.00001 0.00028 0.00001 0.00030 1.85972 A18 1.82731 -0.00001 0.00025 -0.00021 0.00004 1.82735 A19 1.94362 0.00010 0.00007 0.00027 0.00034 1.94395 A20 2.18145 -0.00001 -0.00002 0.00000 -0.00001 2.18143 A21 2.15808 -0.00009 -0.00005 -0.00027 -0.00032 2.15776 A22 1.85794 0.00006 -0.00009 0.00019 0.00010 1.85804 D1 3.09962 -0.00002 -0.00010 -0.00015 -0.00025 3.09937 D2 -1.03053 -0.00001 0.00000 -0.00025 -0.00025 -1.03078 D3 1.01523 0.00001 0.00037 0.00004 0.00041 1.01564 D4 -1.09237 -0.00001 -0.00012 0.00002 -0.00010 -1.09247 D5 1.06066 -0.00001 -0.00001 -0.00008 -0.00009 1.06057 D6 3.10642 0.00002 0.00035 0.00021 0.00056 3.10698 D7 1.01314 0.00000 -0.00004 0.00005 0.00001 1.01315 D8 -3.11701 0.00000 0.00006 -0.00004 0.00002 -3.11699 D9 -1.07125 0.00002 0.00043 0.00024 0.00067 -1.07058 D10 -3.07459 0.00000 -0.00036 -0.00201 -0.00237 -3.07696 D11 -0.92066 -0.00001 -0.00093 -0.00217 -0.00310 -0.92376 D12 1.12197 -0.00002 -0.00067 -0.00238 -0.00305 1.11891 D13 1.03091 0.00002 -0.00050 -0.00173 -0.00224 1.02867 D14 -3.09835 0.00001 -0.00107 -0.00189 -0.00297 -3.10131 D15 -1.05572 0.00000 -0.00082 -0.00210 -0.00292 -1.05864 D16 -0.95666 0.00000 -0.00075 -0.00214 -0.00289 -0.95955 D17 1.19727 -0.00002 -0.00131 -0.00230 -0.00362 1.19365 D18 -3.04329 -0.00003 -0.00106 -0.00251 -0.00357 -3.04686 D19 2.73837 -0.00003 0.00236 -0.00337 -0.00102 2.73735 D20 -0.39407 -0.00003 0.00258 -0.00386 -0.00128 -0.39535 D21 0.55813 0.00002 0.00301 -0.00307 -0.00006 0.55807 D22 -2.57431 0.00001 0.00324 -0.00355 -0.00031 -2.57463 D23 -1.40715 0.00001 0.00264 -0.00282 -0.00019 -1.40733 D24 1.74360 0.00000 0.00286 -0.00330 -0.00044 1.74316 D25 3.10515 0.00001 0.00089 -0.00040 0.00049 3.10564 D26 -0.04545 0.00002 0.00066 0.00008 0.00074 -0.04471 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.004917 0.001800 NO RMS Displacement 0.001805 0.001200 NO Predicted change in Energy=-5.066254D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003698 -0.064896 0.010340 2 6 0 0.040414 0.015862 1.537386 3 6 0 1.444956 0.095718 2.123446 4 6 0 1.436494 0.083444 3.649049 5 8 0 2.617360 -0.344904 4.144442 6 1 0 2.544695 -0.292854 5.116398 7 8 0 0.497422 0.403842 4.339607 8 1 0 2.085908 -0.710414 1.759824 9 17 0 2.302732 1.636424 1.617913 10 1 0 -0.540353 0.868149 1.903657 11 1 0 -0.425765 -0.880294 1.969812 12 1 0 -1.029521 -0.162817 -0.338446 13 1 0 0.430811 0.832322 -0.447592 14 1 0 0.564366 -0.932528 -0.358335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529621 0.000000 3 C 2.562857 1.524001 0.000000 4 C 3.913453 2.532336 1.525676 0.000000 5 O 4.899024 3.683415 2.377626 1.350311 0.000000 6 H 5.707929 4.379047 3.212191 1.876918 0.976057 7 O 4.382469 2.865628 2.429841 1.208876 2.256734 8 H 2.795172 2.181972 1.092195 2.149679 2.470312 9 Cl 3.280904 2.784023 1.834426 2.699560 3.226143 10 H 2.179728 1.094458 2.141590 2.751378 4.057557 11 H 2.165374 1.098822 2.115609 2.686380 3.778395 12 H 1.094889 2.166895 3.500112 4.694890 5.781798 13 H 1.094132 2.181549 2.860299 4.284237 5.220501 14 H 1.096838 2.183512 2.827006 4.225155 4.983481 6 7 8 9 10 6 H 0.000000 7 O 2.297850 0.000000 8 H 3.413419 3.228023 0.000000 9 Cl 4.002506 3.490847 2.361101 0.000000 10 H 4.602950 2.688198 3.067539 2.958889 0.000000 11 H 4.366889 2.849071 2.526154 3.728592 1.753442 12 H 6.522825 4.953467 3.795853 4.262454 2.515790 13 H 6.057434 4.806798 3.161023 2.901203 2.544173 14 H 5.856926 4.884774 2.617446 3.677905 3.095068 11 12 13 14 11 H 0.000000 12 H 2.491455 0.000000 13 H 3.083929 1.770532 0.000000 14 H 2.530485 1.770121 1.772145 0.000000 Stoichiometry C4H7ClO2 Framework group C1[X(C4H7ClO2)] Deg. of freedom 36 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 2.592227 -0.748878 0.313437 2 6 0 1.157685 -1.054186 -0.120863 3 6 0 0.126642 -0.053382 0.386994 4 6 0 -1.297414 -0.446651 0.006086 5 8 0 -2.201835 0.112369 0.838468 6 1 0 -3.081441 -0.156886 0.512153 7 8 0 -1.593418 -1.172606 -0.914106 8 1 0 0.186395 0.081273 1.469208 9 17 0 0.409752 1.621038 -0.306752 10 1 0 1.077776 -1.116067 -1.210645 11 1 0 0.852256 -2.036878 0.264417 12 1 0 3.270949 -1.527864 -0.048915 13 1 0 2.935171 0.210134 -0.086327 14 1 0 2.680292 -0.710884 1.406074 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7943394 1.5963656 1.1934016 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.0170170322 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 123 RedAO= T EigKep= 3.37D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379199/Gau-8122.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000126 0.000033 0.000112 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=30101346. 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) = -767.299661079 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0055 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 0.000013805 -0.000006419 -0.000014071 2 6 -0.000006600 0.000024912 0.000043358 3 6 0.000072791 0.000063027 -0.000069218 4 6 -0.000039304 0.000004633 0.000003993 5 8 0.000004573 -0.000013335 -0.000045800 6 1 0.000002452 -0.000006275 0.000023927 7 8 0.000002380 0.000000199 -0.000004575 8 1 -0.000006023 -0.000015836 -0.000000243 9 17 -0.000048182 -0.000068480 0.000030723 10 1 0.000008587 0.000012066 -0.000005497 11 1 0.000007736 -0.000007883 0.000004923 12 1 -0.000007217 0.000005836 0.000022727 13 1 -0.000001761 0.000000803 0.000009485 14 1 -0.000003236 0.000006753 0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072791 RMS 0.000027146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087562 RMS 0.000018293 Search for a local minimum. Step number 13 out of a maximum of 71 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 8 9 10 11 12 13 DE= -4.48D-07 DEPred=-5.07D-07 R= 8.85D-01 Trust test= 8.85D-01 RLast= 9.50D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 -1 1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00110 0.00235 0.00339 0.02035 0.03366 Eigenvalues --- 0.03694 0.04403 0.05219 0.05349 0.05521 Eigenvalues --- 0.05616 0.08378 0.10538 0.12355 0.15143 Eigenvalues --- 0.15776 0.16117 0.17007 0.17758 0.20739 Eigenvalues --- 0.21634 0.24796 0.25442 0.26677 0.28540 Eigenvalues --- 0.29926 0.33409 0.34647 0.34754 0.34774 Eigenvalues --- 0.34815 0.34906 0.35229 0.38366 0.44263 Eigenvalues --- 0.79968 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.42415272D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97701 0.07303 -0.06929 0.01480 0.00445 Iteration 1 RMS(Cart)= 0.00074833 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89057 -0.00001 0.00001 0.00000 0.00001 2.89058 R2 2.06904 0.00000 -0.00001 0.00000 -0.00001 2.06903 R3 2.06761 -0.00001 -0.00001 -0.00002 -0.00002 2.06759 R4 2.07272 0.00000 -0.00001 -0.00001 -0.00002 2.07270 R5 2.87994 -0.00004 -0.00005 0.00001 -0.00005 2.87990 R6 2.06823 0.00000 -0.00001 -0.00002 -0.00004 2.06819 R7 2.07647 0.00001 0.00000 0.00001 0.00002 2.07649 R8 2.88311 -0.00002 -0.00004 0.00004 0.00000 2.88311 R9 2.06395 0.00001 -0.00002 0.00002 0.00000 2.06395 R10 3.46656 -0.00009 -0.00001 -0.00036 -0.00037 3.46619 R11 2.55172 0.00000 -0.00002 0.00001 -0.00001 2.55171 R12 2.28444 0.00000 -0.00002 0.00000 -0.00002 2.28443 R13 1.84448 0.00003 0.00000 0.00004 0.00004 1.84452 A1 1.92346 -0.00003 -0.00006 -0.00015 -0.00021 1.92325 A2 1.94461 -0.00001 -0.00004 0.00000 -0.00005 1.94456 A3 1.94449 0.00001 -0.00002 0.00001 -0.00001 1.94448 A4 1.88430 0.00001 0.00005 0.00006 0.00011 1.88441 A5 1.88027 0.00001 0.00004 0.00006 0.00011 1.88037 A6 1.88435 0.00000 0.00004 0.00002 0.00006 1.88441 A7 1.99193 0.00000 -0.00009 0.00005 -0.00004 1.99189 A8 1.94172 0.00000 0.00003 -0.00006 -0.00003 1.94169 A9 1.91732 0.00000 -0.00002 -0.00005 -0.00008 1.91724 A10 1.89605 0.00000 -0.00004 0.00007 0.00003 1.89608 A11 1.85709 -0.00001 -0.00004 -0.00010 -0.00015 1.85694 A12 1.85279 0.00001 0.00018 0.00009 0.00027 1.85307 A13 1.95951 -0.00007 -0.00012 -0.00024 -0.00036 1.95915 A14 1.95427 0.00002 0.00000 0.00000 0.00000 1.95427 A15 1.94871 0.00001 -0.00006 0.00012 0.00006 1.94877 A16 1.90734 0.00002 0.00020 -0.00012 0.00008 1.90742 A17 1.85972 0.00002 -0.00015 0.00013 -0.00002 1.85970 A18 1.82735 0.00000 0.00014 0.00015 0.00028 1.82763 A19 1.94395 -0.00002 -0.00002 -0.00006 -0.00008 1.94388 A20 2.18143 0.00001 0.00004 -0.00001 0.00003 2.18146 A21 2.15776 0.00002 -0.00002 0.00007 0.00005 2.15781 A22 1.85804 0.00000 0.00002 0.00000 0.00002 1.85806 D1 3.09937 0.00000 -0.00003 -0.00040 -0.00043 3.09893 D2 -1.03078 0.00000 -0.00013 -0.00031 -0.00044 -1.03121 D3 1.01564 0.00001 0.00010 -0.00027 -0.00016 1.01547 D4 -1.09247 -0.00001 -0.00004 -0.00042 -0.00046 -1.09294 D5 1.06057 -0.00001 -0.00013 -0.00033 -0.00047 1.06010 D6 3.10698 0.00000 0.00009 -0.00029 -0.00020 3.10679 D7 1.01315 0.00000 -0.00004 -0.00039 -0.00043 1.01273 D8 -3.11699 0.00000 -0.00013 -0.00030 -0.00043 -3.11742 D9 -1.07058 0.00001 0.00010 -0.00026 -0.00016 -1.07074 D10 -3.07696 0.00000 -0.00036 0.00076 0.00040 -3.07656 D11 -0.92376 -0.00001 -0.00018 0.00041 0.00023 -0.92353 D12 1.11891 0.00002 -0.00004 0.00068 0.00063 1.11955 D13 1.02867 0.00000 -0.00031 0.00074 0.00044 1.02911 D14 -3.10131 -0.00001 -0.00013 0.00040 0.00027 -3.10105 D15 -1.05864 0.00002 0.00001 0.00066 0.00067 -1.05797 D16 -0.95955 0.00000 -0.00048 0.00065 0.00018 -0.95937 D17 1.19365 -0.00001 -0.00030 0.00031 0.00001 1.19366 D18 -3.04686 0.00001 -0.00016 0.00057 0.00041 -3.04645 D19 2.73735 0.00000 -0.00043 -0.00099 -0.00143 2.73592 D20 -0.39535 0.00000 -0.00061 -0.00083 -0.00145 -0.39680 D21 0.55807 0.00001 -0.00051 -0.00073 -0.00123 0.55684 D22 -2.57463 0.00001 -0.00069 -0.00057 -0.00125 -2.57588 D23 -1.40733 -0.00002 -0.00068 -0.00090 -0.00159 -1.40892 D24 1.74316 -0.00001 -0.00086 -0.00074 -0.00161 1.74155 D25 3.10564 0.00000 -0.00025 0.00030 0.00006 3.10569 D26 -0.04471 0.00000 -0.00007 0.00015 0.00008 -0.04463 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002549 0.001800 NO RMS Displacement 0.000748 0.001200 YES Predicted change in Energy=-7.197513D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003697 -0.065150 0.010435 2 6 0 0.040602 0.016043 1.537461 3 6 0 1.445211 0.096172 2.123259 4 6 0 1.436483 0.083734 3.648860 5 8 0 2.616785 -0.346101 4.144299 6 1 0 2.544090 -0.294156 5.116281 7 8 0 0.497715 0.405191 4.339322 8 1 0 2.086234 -0.709878 1.759582 9 17 0 2.302396 1.637104 1.618129 10 1 0 -0.540179 0.868384 1.903529 11 1 0 -0.425226 -0.880191 1.970127 12 1 0 -1.029593 -0.163688 -0.337952 13 1 0 0.430259 0.832183 -0.447756 14 1 0 0.564742 -0.932594 -0.358074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529629 0.000000 3 C 2.562813 1.523977 0.000000 4 C 3.913206 2.532010 1.525677 0.000000 5 O 4.898570 3.682861 2.377560 1.350307 0.000000 6 H 5.707513 4.378542 3.212176 1.876944 0.976080 7 O 4.382298 2.865451 2.429851 1.208867 2.256752 8 H 2.795022 2.181951 1.092194 2.149737 2.469958 9 Cl 3.281215 2.783893 1.834229 2.699377 3.226992 10 H 2.179700 1.094439 2.141580 2.751191 4.057393 11 H 2.165331 1.098831 2.115482 2.685751 3.777049 12 H 1.094884 2.166747 3.499962 4.694403 5.780995 13 H 1.094121 2.181514 2.860412 4.284265 5.220748 14 H 1.096827 2.183504 2.826765 4.224734 4.982591 6 7 8 9 10 6 H 0.000000 7 O 2.297913 0.000000 8 H 3.413193 3.228286 0.000000 9 Cl 4.003156 3.489897 2.361157 0.000000 10 H 4.602825 2.687910 3.067519 2.958482 0.000000 11 H 4.365611 2.849054 2.526017 3.728350 1.753614 12 H 6.522031 4.953098 3.795569 4.262775 2.515737 13 H 6.057675 4.806556 3.161099 2.901840 2.543934 14 H 5.856107 4.884638 2.617061 3.678067 3.095031 11 12 13 14 11 H 0.000000 12 H 2.491157 0.000000 13 H 3.083867 1.770588 0.000000 14 H 2.530474 1.770176 1.772165 0.000000 Stoichiometry C4H7ClO2 Framework group C1[X(C4H7ClO2)] Deg. of freedom 36 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 2.592015 -0.749435 0.313539 2 6 0 1.157452 -1.054032 -0.121218 3 6 0 0.126692 -0.053162 0.387012 4 6 0 -1.297293 -0.446452 0.005854 5 8 0 -2.201657 0.110884 0.839419 6 1 0 -3.081292 -0.158239 0.513002 7 8 0 -1.593252 -1.171042 -0.915414 8 1 0 0.186454 0.081038 1.469282 9 17 0 0.409763 1.621172 -0.306439 10 1 0 1.077770 -1.115267 -1.211033 11 1 0 0.851604 -2.036736 0.263723 12 1 0 3.270311 -1.528774 -0.048834 13 1 0 2.935467 0.209466 -0.086025 14 1 0 2.679778 -0.711657 1.406196 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7940727 1.5963160 1.1936691 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.0261540254 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 123 RedAO= T EigKep= 3.37D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379199/Gau-8122.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000266 0.000005 0.000016 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=30101346. 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) = -767.299661202 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0055 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 -0.000002131 0.000001511 0.000016581 2 6 0.000018311 -0.000008856 -0.000005275 3 6 0.000020578 0.000041451 -0.000019672 4 6 -0.000012288 -0.000001089 -0.000003355 5 8 0.000010949 -0.000012767 -0.000009320 6 1 0.000005041 -0.000005953 0.000005344 7 8 0.000002323 -0.000000227 0.000005481 8 1 -0.000000111 -0.000005503 -0.000000980 9 17 -0.000017208 -0.000036434 0.000005822 10 1 -0.000003866 0.000004330 0.000009535 11 1 -0.000011972 0.000009271 0.000005635 12 1 -0.000003040 0.000007254 -0.000001570 13 1 -0.000000867 0.000004772 -0.000001790 14 1 -0.000005720 0.000002241 -0.000006436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041451 RMS 0.000012105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039308 RMS 0.000006436 Search for a local minimum. Step number 14 out of a maximum of 71 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 8 9 10 11 12 13 14 DE= -1.23D-07 DEPred=-7.20D-08 R= 1.70D+00 Trust test= 1.70D+00 RLast= 3.96D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 -1 1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00108 0.00236 0.00330 0.02032 0.03343 Eigenvalues --- 0.03658 0.04714 0.05239 0.05350 0.05537 Eigenvalues --- 0.05714 0.08377 0.10500 0.12471 0.15479 Eigenvalues --- 0.15772 0.16155 0.17043 0.17550 0.19154 Eigenvalues --- 0.21248 0.24907 0.25686 0.26293 0.28544 Eigenvalues --- 0.29642 0.32610 0.34681 0.34735 0.34814 Eigenvalues --- 0.34842 0.34893 0.35154 0.38458 0.43972 Eigenvalues --- 0.79863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.54934845D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.15201 -0.13897 -0.02180 0.00831 0.00044 Iteration 1 RMS(Cart)= 0.00022649 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89058 0.00000 -0.00001 0.00001 0.00001 2.89059 R2 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 R3 2.06759 0.00000 0.00000 0.00000 0.00001 2.06760 R4 2.07270 0.00000 0.00000 0.00001 0.00000 2.07271 R5 2.87990 -0.00001 -0.00001 0.00000 -0.00001 2.87989 R6 2.06819 0.00001 -0.00001 0.00002 0.00001 2.06820 R7 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 R8 2.88311 0.00000 0.00001 0.00001 0.00002 2.88313 R9 2.06395 0.00000 0.00001 0.00000 0.00001 2.06395 R10 3.46619 -0.00004 -0.00008 -0.00013 -0.00020 3.46599 R11 2.55171 0.00001 0.00003 0.00002 0.00004 2.55175 R12 2.28443 0.00000 0.00000 0.00000 0.00000 2.28443 R13 1.84452 0.00001 0.00002 0.00001 0.00002 1.84455 A1 1.92325 0.00000 -0.00003 0.00004 0.00001 1.92326 A2 1.94456 0.00000 0.00000 -0.00001 -0.00001 1.94455 A3 1.94448 0.00001 -0.00001 0.00005 0.00005 1.94452 A4 1.88441 0.00000 0.00001 -0.00003 -0.00002 1.88439 A5 1.88037 0.00000 0.00002 -0.00002 -0.00001 1.88037 A6 1.88441 0.00000 0.00001 -0.00002 -0.00002 1.88439 A7 1.99189 -0.00001 -0.00002 0.00000 -0.00002 1.99187 A8 1.94169 0.00000 -0.00002 0.00002 -0.00001 1.94168 A9 1.91724 0.00000 0.00001 0.00002 0.00004 1.91728 A10 1.89608 0.00000 0.00001 -0.00004 -0.00003 1.89606 A11 1.85694 0.00001 0.00000 0.00007 0.00007 1.85701 A12 1.85307 -0.00001 0.00002 -0.00008 -0.00006 1.85301 A13 1.95915 0.00000 -0.00004 -0.00002 -0.00006 1.95910 A14 1.95427 0.00000 0.00000 -0.00001 -0.00001 1.95426 A15 1.94877 0.00000 -0.00001 0.00001 0.00000 1.94877 A16 1.90742 0.00000 -0.00001 -0.00001 -0.00003 1.90740 A17 1.85970 0.00001 0.00004 0.00001 0.00006 1.85975 A18 1.82763 0.00000 0.00003 0.00002 0.00005 1.82768 A19 1.94388 -0.00001 0.00001 -0.00005 -0.00004 1.94384 A20 2.18146 0.00001 0.00000 0.00004 0.00003 2.18149 A21 2.15781 0.00000 0.00000 0.00001 0.00001 2.15782 A22 1.85806 0.00000 0.00002 0.00000 0.00002 1.85807 D1 3.09893 0.00000 -0.00007 0.00015 0.00008 3.09901 D2 -1.03121 0.00000 -0.00009 0.00011 0.00002 -1.03119 D3 1.01547 0.00000 -0.00007 0.00004 -0.00003 1.01544 D4 -1.09294 0.00000 -0.00007 0.00012 0.00005 -1.09288 D5 1.06010 0.00000 -0.00008 0.00008 0.00000 1.06010 D6 3.10679 0.00000 -0.00007 0.00001 -0.00005 3.10673 D7 1.01273 0.00000 -0.00007 0.00012 0.00005 1.01278 D8 -3.11742 0.00000 -0.00008 0.00008 0.00000 -3.11742 D9 -1.07074 0.00000 -0.00006 0.00001 -0.00005 -1.07079 D10 -3.07656 0.00000 0.00017 -0.00018 -0.00001 -3.07657 D11 -0.92353 0.00000 0.00012 -0.00021 -0.00009 -0.92362 D12 1.11955 0.00000 0.00015 -0.00019 -0.00004 1.11950 D13 1.02911 0.00000 0.00021 -0.00017 0.00004 1.02914 D14 -3.10105 0.00000 0.00015 -0.00020 -0.00005 -3.10110 D15 -1.05797 0.00000 0.00018 -0.00018 0.00000 -1.05797 D16 -0.95937 0.00000 0.00017 -0.00009 0.00008 -0.95929 D17 1.19366 0.00000 0.00012 -0.00013 -0.00001 1.19366 D18 -3.04645 0.00000 0.00015 -0.00011 0.00005 -3.04640 D19 2.73592 0.00000 -0.00007 -0.00051 -0.00058 2.73534 D20 -0.39680 0.00000 -0.00009 -0.00052 -0.00061 -0.39741 D21 0.55684 0.00000 -0.00002 -0.00048 -0.00050 0.55633 D22 -2.57588 0.00000 -0.00005 -0.00049 -0.00053 -2.57641 D23 -1.40892 0.00000 -0.00007 -0.00050 -0.00058 -1.40949 D24 1.74155 0.00000 -0.00010 -0.00051 -0.00061 1.74095 D25 3.10569 0.00000 0.00001 -0.00007 -0.00006 3.10563 D26 -0.04463 0.00000 0.00003 -0.00006 -0.00003 -0.04466 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001079 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-8.211232D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5296 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0949 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0968 -DE/DX = 0.0 ! ! R5 R(2,3) 1.524 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0944 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0988 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5257 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0922 -DE/DX = 0.0 ! ! R10 R(3,9) 1.8342 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3503 -DE/DX = 0.0 ! ! R12 R(4,7) 1.2089 -DE/DX = 0.0 ! ! R13 R(5,6) 0.9761 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.194 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.4151 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.4103 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.9685 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.7375 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.9689 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.127 -DE/DX = 0.0 ! ! A8 A(1,2,10) 111.2505 -DE/DX = 0.0 ! ! A9 A(1,2,11) 109.85 -DE/DX = 0.0 ! ! A10 A(3,2,10) 108.6377 -DE/DX = 0.0 ! ! A11 A(3,2,11) 106.3949 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.1728 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.2512 -DE/DX = 0.0 ! ! A14 A(2,3,8) 111.9715 -DE/DX = 0.0 ! ! A15 A(2,3,9) 111.6563 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.2871 -DE/DX = 0.0 ! ! A17 A(4,3,9) 106.5528 -DE/DX = 0.0 ! ! A18 A(8,3,9) 104.7156 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.3759 -DE/DX = 0.0 ! ! A20 A(3,4,7) 124.9884 -DE/DX = 0.0 ! ! A21 A(5,4,7) 123.6336 -DE/DX = 0.0 ! ! A22 A(4,5,6) 106.459 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 177.5558 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -59.0842 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 58.1822 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -62.6207 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) 60.7394 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 178.0058 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 58.0249 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -178.6151 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -61.3487 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -176.2739 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -52.9142 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 64.1452 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) 58.9635 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) -177.6768 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -60.6174 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -54.9678 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) 68.3919 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -174.5488 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 156.7566 -DE/DX = 0.0 ! ! D20 D(2,3,4,7) -22.7348 -DE/DX = 0.0 ! ! D21 D(8,3,4,5) 31.9044 -DE/DX = 0.0 ! ! D22 D(8,3,4,7) -147.587 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -80.725 -DE/DX = 0.0 ! ! D24 D(9,3,4,7) 99.7836 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 177.9432 -DE/DX = 0.0 ! ! D26 D(7,4,5,6) -2.5573 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003697 -0.065150 0.010435 2 6 0 0.040602 0.016043 1.537461 3 6 0 1.445211 0.096172 2.123259 4 6 0 1.436483 0.083734 3.648860 5 8 0 2.616785 -0.346101 4.144299 6 1 0 2.544090 -0.294156 5.116281 7 8 0 0.497715 0.405191 4.339322 8 1 0 2.086234 -0.709878 1.759582 9 17 0 2.302396 1.637104 1.618129 10 1 0 -0.540179 0.868384 1.903529 11 1 0 -0.425226 -0.880191 1.970127 12 1 0 -1.029593 -0.163688 -0.337952 13 1 0 0.430259 0.832183 -0.447756 14 1 0 0.564742 -0.932594 -0.358074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529629 0.000000 3 C 2.562813 1.523977 0.000000 4 C 3.913206 2.532010 1.525677 0.000000 5 O 4.898570 3.682861 2.377560 1.350307 0.000000 6 H 5.707513 4.378542 3.212176 1.876944 0.976080 7 O 4.382298 2.865451 2.429851 1.208867 2.256752 8 H 2.795022 2.181951 1.092194 2.149737 2.469958 9 Cl 3.281215 2.783893 1.834229 2.699377 3.226992 10 H 2.179700 1.094439 2.141580 2.751191 4.057393 11 H 2.165331 1.098831 2.115482 2.685751 3.777049 12 H 1.094884 2.166747 3.499962 4.694403 5.780995 13 H 1.094121 2.181514 2.860412 4.284265 5.220748 14 H 1.096827 2.183504 2.826765 4.224734 4.982591 6 7 8 9 10 6 H 0.000000 7 O 2.297913 0.000000 8 H 3.413193 3.228286 0.000000 9 Cl 4.003156 3.489897 2.361157 0.000000 10 H 4.602825 2.687910 3.067519 2.958482 0.000000 11 H 4.365611 2.849054 2.526017 3.728350 1.753614 12 H 6.522031 4.953098 3.795569 4.262775 2.515737 13 H 6.057675 4.806556 3.161099 2.901840 2.543934 14 H 5.856107 4.884638 2.617061 3.678067 3.095031 11 12 13 14 11 H 0.000000 12 H 2.491157 0.000000 13 H 3.083867 1.770588 0.000000 14 H 2.530474 1.770176 1.772165 0.000000 Stoichiometry C4H7ClO2 Framework group C1[X(C4H7ClO2)] Deg. of freedom 36 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 2.592015 -0.749435 0.313539 2 6 0 1.157452 -1.054032 -0.121218 3 6 0 0.126692 -0.053162 0.387012 4 6 0 -1.297293 -0.446452 0.005854 5 8 0 -2.201657 0.110884 0.839419 6 1 0 -3.081292 -0.158239 0.513002 7 8 0 -1.593252 -1.171042 -0.915414 8 1 0 0.186454 0.081038 1.469282 9 17 0 0.409763 1.621172 -0.306439 10 1 0 1.077770 -1.115267 -1.211033 11 1 0 0.851604 -2.036736 0.263723 12 1 0 3.270311 -1.528774 -0.048834 13 1 0 2.935467 0.209466 -0.086025 14 1 0 2.679778 -0.711657 1.406196 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7940727 1.5963160 1.1936691 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54319 -19.21187 -19.15631 -10.33870 -10.26973 Alpha occ. eigenvalues -- -10.20415 -10.18564 -9.45941 -7.22358 -7.21351 Alpha occ. eigenvalues -- -7.21331 -1.12150 -1.03199 -0.87152 -0.78014 Alpha occ. eigenvalues -- -0.72109 -0.64434 -0.58225 -0.52144 -0.49456 Alpha occ. eigenvalues -- -0.48468 -0.45581 -0.43649 -0.41822 -0.40145 Alpha occ. eigenvalues -- -0.37433 -0.36649 -0.35210 -0.33349 -0.31833 Alpha occ. eigenvalues -- -0.30392 -0.28445 Alpha virt. eigenvalues -- -0.03470 0.04695 0.06619 0.09298 0.12170 Alpha virt. eigenvalues -- 0.14492 0.15857 0.16749 0.18264 0.20064 Alpha virt. eigenvalues -- 0.21462 0.24024 0.29973 0.33423 0.38884 Alpha virt. eigenvalues -- 0.43766 0.46146 0.46770 0.51439 0.52690 Alpha virt. eigenvalues -- 0.53711 0.54904 0.57978 0.61123 0.63409 Alpha virt. eigenvalues -- 0.65736 0.66664 0.69960 0.75607 0.76581 Alpha virt. eigenvalues -- 0.81256 0.82149 0.83002 0.85151 0.87147 Alpha virt. eigenvalues -- 0.87737 0.89101 0.90306 0.92442 0.93211 Alpha virt. eigenvalues -- 0.94820 0.96585 0.97480 0.99199 1.04496 Alpha virt. eigenvalues -- 1.06420 1.09728 1.14609 1.15461 1.29187 Alpha virt. eigenvalues -- 1.35341 1.39470 1.43732 1.47125 1.55247 Alpha virt. eigenvalues -- 1.60542 1.64344 1.70218 1.75916 1.76784 Alpha virt. eigenvalues -- 1.77604 1.80133 1.84804 1.91045 1.92871 Alpha virt. eigenvalues -- 1.94898 1.95731 2.00826 2.04491 2.08808 Alpha virt. eigenvalues -- 2.18789 2.29669 2.30154 2.33676 2.37661 Alpha virt. eigenvalues -- 2.42994 2.47170 2.58121 2.61744 2.65854 Alpha virt. eigenvalues -- 2.72747 2.85218 2.95991 3.08559 3.82672 Alpha virt. eigenvalues -- 4.06130 4.13530 4.24946 4.29052 4.39131 Alpha virt. eigenvalues -- 4.53830 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082346 0.360475 -0.042626 0.004481 -0.000036 0.000003 2 C 0.360475 5.025268 0.329034 -0.031160 0.002466 -0.000292 3 C -0.042626 0.329034 5.386349 0.288200 -0.099881 0.010956 4 C 0.004481 -0.031160 0.288200 4.356437 0.292214 -0.007798 5 O -0.000036 0.002466 -0.099881 0.292214 8.217007 0.219575 6 H 0.000003 -0.000292 0.010956 -0.007798 0.219575 0.352696 7 O 0.000392 0.004030 -0.087337 0.577240 -0.082848 0.009593 8 H -0.003203 -0.040393 0.350117 -0.031575 0.004520 -0.000442 9 Cl -0.006725 -0.056114 0.226216 -0.040811 0.001883 -0.000882 10 H -0.034301 0.378151 -0.038115 -0.004441 0.000112 -0.000003 11 H -0.037507 0.368709 -0.036904 -0.001444 -0.000003 -0.000014 12 H 0.375639 -0.028424 0.004292 -0.000089 0.000000 0.000000 13 H 0.379551 -0.031287 -0.006326 0.000056 0.000000 0.000000 14 H 0.375525 -0.034320 -0.004973 -0.000041 -0.000001 0.000000 7 8 9 10 11 12 1 C 0.000392 -0.003203 -0.006725 -0.034301 -0.037507 0.375639 2 C 0.004030 -0.040393 -0.056114 0.378151 0.368709 -0.028424 3 C -0.087337 0.350117 0.226216 -0.038115 -0.036904 0.004292 4 C 0.577240 -0.031575 -0.040811 -0.004441 -0.001444 -0.000089 5 O -0.082848 0.004520 0.001883 0.000112 -0.000003 0.000000 6 H 0.009593 -0.000442 -0.000882 -0.000003 -0.000014 0.000000 7 O 8.011833 0.002381 0.000020 0.005876 0.000852 0.000000 8 H 0.002381 0.547641 -0.045639 0.005270 -0.002003 -0.000057 9 Cl 0.000020 -0.045639 16.968792 -0.000399 0.005082 -0.000012 10 H 0.005876 0.005270 -0.000399 0.538929 -0.030457 -0.002597 11 H 0.000852 -0.002003 0.005082 -0.030457 0.577120 -0.003107 12 H 0.000000 -0.000057 -0.000012 -0.002597 -0.003107 0.557902 13 H -0.000004 -0.000135 0.008697 -0.003565 0.004574 -0.027965 14 H -0.000003 0.004514 -0.000072 0.004490 -0.003532 -0.030185 13 14 1 C 0.379551 0.375525 2 C -0.031287 -0.034320 3 C -0.006326 -0.004973 4 C 0.000056 -0.000041 5 O 0.000000 -0.000001 6 H 0.000000 0.000000 7 O -0.000004 -0.000003 8 H -0.000135 0.004514 9 Cl 0.008697 -0.000072 10 H -0.003565 0.004490 11 H 0.004574 -0.003532 12 H -0.027965 -0.030185 13 H 0.533995 -0.029976 14 H -0.029976 0.573354 Mulliken charges: 1 1 C -0.454013 2 C -0.246143 3 C -0.279004 4 C 0.598732 5 O -0.555009 6 H 0.416608 7 O -0.442026 8 H 0.209003 9 Cl -0.060036 10 H 0.181049 11 H 0.158633 12 H 0.154601 13 H 0.172383 14 H 0.145221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018192 2 C 0.093539 3 C -0.070001 4 C 0.598732 5 O -0.138400 7 O -0.442026 9 Cl -0.060036 Electronic spatial extent (au): = 1017.6877 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1065 Y= -1.0175 Z= 1.6424 Tot= 1.9350 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.6443 YY= -51.4890 ZZ= -50.1025 XY= -2.0820 XZ= -1.8383 YZ= -2.6059 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1010 YY= -3.7438 ZZ= -2.3572 XY= -2.0820 XZ= -1.8383 YZ= -2.6059 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.7495 YYY= 2.3285 ZZZ= 0.9347 XYY= 0.2489 XXY= -0.7872 XXZ= 3.6533 XZZ= 0.6539 YZZ= 1.9121 YYZ= 1.2265 XYZ= 5.0233 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -626.1095 YYYY= -376.0890 ZZZZ= -135.4522 XXXY= 8.3246 XXXZ= -23.7607 YYYX= 4.3082 YYYZ= -6.6469 ZZZX= -1.4994 ZZZY= 1.0629 XXYY= -192.6352 XXZZ= -155.7948 YYZZ= -88.8738 XXYZ= -7.4152 YYXZ= -7.7349 ZZXY= 0.0427 N-N= 3.740261540254D+02 E-N=-2.558835895913D+03 KE= 7.630948495469D+02 B after Tr= 0.019860 -0.259057 -0.066255 Rot= 0.999891 0.008219 0.001664 -0.012161 Ang= 1.69 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 O,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 O,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 Cl,3,B8,2,A7,1,D6,0 H,2,B9,1,A8,3,D7,0 H,2,B10,1,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.52962861 B2=1.52397699 B3=1.52567694 B4=1.35030666 B5=0.97608043 B6=1.20886671 B7=1.09219424 B8=1.83422939 B9=1.09443877 B10=1.09883081 B11=1.09488356 B12=1.0941214 B13=1.09682694 A1=114.12703602 A2=112.25117217 A3=111.37589371 A4=106.45895337 A5=124.9883934 A6=111.97153889 A7=111.65627525 A8=111.25050967 A9=109.85002967 A10=110.19400568 A11=111.41514558 A12=111.41029552 D1=-176.27386193 D2=156.75656683 D3=177.94318656 D4=-22.73483469 D5=-52.91416641 D6=64.14520382 D7=123.36007602 D8=-119.37358357 D9=177.55575219 D10=-62.62065521 D11=58.02487235 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C4H7Cl1O2\BESSELMAN\23-May-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H7O2Cl (R)-2-ch lorobutyric acid\\0,1\C,-0.0154690447,0.0052376976,0.0071154849\C,0.02 1435579,0.0864310348,1.5341417989\C,1.4260445876,0.1665595648,2.119939 3894\C,1.4173173707,0.1541219536,3.6455406725\O,2.5976185465,-0.275712 6399,4.1409792932\H,2.5249241091,-0.2237684917,5.1129619758\O,0.478548 5619,0.4755787873,4.3360023705\H,2.0670676514,-0.6394905312,1.75626243 95\Cl,2.2832302298,1.7074923599,1.6148093673\H,-0.5593449597,0.9387717 06,1.9002094987\H,-0.4443915989,-0.8098025601,1.9668074024\H,-1.048758 5933,-0.0932997301,-0.3412709324\H,0.4110932706,0.9025713197,-0.451075 0984\H,0.5455755348,-0.8622065559,-0.3613933706\\Version=EM64L-G09RevD .01\State=1-A\HF=-767.2996612\RMSD=3.294e-09\RMSF=1.211e-05\Dipole=0.0 3317,-0.7601467,-0.0251553\Quadrupole=-1.8525653,-0.2144689,2.0670342, -0.1566907,4.4163044,-0.5572706\PG=C01 [X(C4H7Cl1O2)]\\@ AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. Job cpu time: 0 days 0 hours 34 minutes 0.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 08:26:58 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/379199/Gau-8122.chk" --------------------------------- C4H7O2Cl (R)-2-chlorobutyric acid --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.003697032,-0.0651502456,0.0104347498 C,0,0.0406016557,0.0160430915,1.5374610637 C,0,1.4452106643,0.0961716216,2.1232586543 C,0,1.4364834474,0.0837340104,3.6488599374 O,0,2.6167846232,-0.3461005831,4.1442985581 H,0,2.5440901858,-0.294156435,5.1162812407 O,0,0.4977146386,0.405190844,4.3393216354 H,0,2.0862337281,-0.7098784744,1.7595817043 Cl,0,2.3023963065,1.6371044167,1.6181286322 H,0,-0.540178883,0.8683837627,1.9035287635 H,0,-0.4252255222,-0.8801905034,1.9701266673 H,0,-1.0295925166,-0.1636876734,-0.3379516675 H,0,0.4302593474,0.8321833765,-0.4477558335 H,0,0.5647416115,-0.9325944991,-0.3580741057 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5296 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.0949 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0941 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0968 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.524 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0944 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.0988 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5257 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0922 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.8342 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3503 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.2089 calculate D2E/DX2 analytically ! ! R13 R(5,6) 0.9761 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 110.194 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 111.4151 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 111.4103 calculate D2E/DX2 analytically ! ! A4 A(12,1,13) 107.9685 calculate D2E/DX2 analytically ! ! A5 A(12,1,14) 107.7375 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 107.9689 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.127 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 111.2505 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 109.85 calculate D2E/DX2 analytically ! ! A10 A(3,2,10) 108.6377 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 106.3949 calculate D2E/DX2 analytically ! ! A12 A(10,2,11) 106.1728 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.2512 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 111.9715 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 111.6563 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 109.2871 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 106.5528 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 104.7156 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.3759 calculate D2E/DX2 analytically ! ! A20 A(3,4,7) 124.9884 calculate D2E/DX2 analytically ! ! A21 A(5,4,7) 123.6336 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 106.459 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) 177.5558 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,10) -59.0842 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,11) 58.1822 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,3) -62.6207 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,10) 60.7394 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,11) 178.0058 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 58.0249 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,10) -178.6151 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,11) -61.3487 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -176.2739 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -52.9142 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 64.1452 calculate D2E/DX2 analytically ! ! D13 D(10,2,3,4) 58.9635 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,8) -177.6768 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,9) -60.6174 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,4) -54.9678 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,8) 68.3919 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,9) -174.5488 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 156.7566 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,7) -22.7348 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,5) 31.9044 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,7) -147.587 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) -80.725 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,7) 99.7836 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 177.9432 calculate D2E/DX2 analytically ! ! D26 D(7,4,5,6) -2.5573 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.003697 -0.065150 0.010435 2 6 0 0.040602 0.016043 1.537461 3 6 0 1.445211 0.096172 2.123259 4 6 0 1.436483 0.083734 3.648860 5 8 0 2.616785 -0.346101 4.144299 6 1 0 2.544090 -0.294156 5.116281 7 8 0 0.497715 0.405191 4.339322 8 1 0 2.086234 -0.709878 1.759582 9 17 0 2.302396 1.637104 1.618129 10 1 0 -0.540179 0.868384 1.903529 11 1 0 -0.425226 -0.880191 1.970127 12 1 0 -1.029593 -0.163688 -0.337952 13 1 0 0.430259 0.832183 -0.447756 14 1 0 0.564742 -0.932594 -0.358074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529629 0.000000 3 C 2.562813 1.523977 0.000000 4 C 3.913206 2.532010 1.525677 0.000000 5 O 4.898570 3.682861 2.377560 1.350307 0.000000 6 H 5.707513 4.378542 3.212176 1.876944 0.976080 7 O 4.382298 2.865451 2.429851 1.208867 2.256752 8 H 2.795022 2.181951 1.092194 2.149737 2.469958 9 Cl 3.281215 2.783893 1.834229 2.699377 3.226992 10 H 2.179700 1.094439 2.141580 2.751191 4.057393 11 H 2.165331 1.098831 2.115482 2.685751 3.777049 12 H 1.094884 2.166747 3.499962 4.694403 5.780995 13 H 1.094121 2.181514 2.860412 4.284265 5.220748 14 H 1.096827 2.183504 2.826765 4.224734 4.982591 6 7 8 9 10 6 H 0.000000 7 O 2.297913 0.000000 8 H 3.413193 3.228286 0.000000 9 Cl 4.003156 3.489897 2.361157 0.000000 10 H 4.602825 2.687910 3.067519 2.958482 0.000000 11 H 4.365611 2.849054 2.526017 3.728350 1.753614 12 H 6.522031 4.953098 3.795569 4.262775 2.515737 13 H 6.057675 4.806556 3.161099 2.901840 2.543934 14 H 5.856107 4.884638 2.617061 3.678067 3.095031 11 12 13 14 11 H 0.000000 12 H 2.491157 0.000000 13 H 3.083867 1.770588 0.000000 14 H 2.530474 1.770176 1.772165 0.000000 Stoichiometry C4H7ClO2 Framework group C1[X(C4H7ClO2)] Deg. of freedom 36 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 2.592015 -0.749435 0.313539 2 6 0 1.157452 -1.054032 -0.121218 3 6 0 0.126692 -0.053162 0.387012 4 6 0 -1.297293 -0.446452 0.005854 5 8 0 -2.201657 0.110884 0.839419 6 1 0 -3.081292 -0.158239 0.513002 7 8 0 -1.593252 -1.171042 -0.915414 8 1 0 0.186454 0.081038 1.469282 9 17 0 0.409763 1.621172 -0.306439 10 1 0 1.077770 -1.115267 -1.211033 11 1 0 0.851604 -2.036736 0.263723 12 1 0 3.270311 -1.528774 -0.048834 13 1 0 2.935467 0.209466 -0.086025 14 1 0 2.679778 -0.711657 1.406196 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7940727 1.5963160 1.1936691 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.0261540254 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 123 RedAO= T EigKep= 3.37D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379199/Gau-8122.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=30101346. 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) = -767.299661202 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0055 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 123 NOA= 32 NOB= 32 NVA= 91 NVB= 91 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. galloc: could not allocate memory.: Cannot allocate memory galloc: could not allocate memory.