Entering Gaussian System, Link 0=g94 Input=path1_35.com Output=path1_35.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-12288.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 12291. Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the 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 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA Cite this work as: Gaussian 94, Revision C.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. *************************************** Gaussian 94: SGI-G94RevC.3 26-Sep-1995 28-Feb-1998 *************************************** %chk=/itchy-tmp/path1_33 %mem=16000000 %rwf=/itchy-tmp/path1_35 %d2e=/itchy-tmp/path1_35 %int=/itchy-tmp/path1_35 Default route: MaxDisk=1800000000 ----------------------------------------------- # MP2(full)/6-311+G** opt=(z-matrix) optcyc=100 ----------------------------------------------- 1/6=100,10=7,38=1/1,3; 2/12=2,17=6,18=5/2; 3/5=4,6=6,7=111,11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4/2; 8/6=4,23=2,27=1800000000/1; 9/15=2,16=-3,27=1800000000/6; 10/5=1/2; 7/12=2,29=1/1,2,3,16; 6/7=2,8=2,9=2,10=2/1; 1/6=100,10=7/3(1); 99//99; 2//2; 3/5=4,6=6,7=111,11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4/2; 8/6=4,23=2,27=1800000000/1; 9/15=2,16=-3,27=1800000000/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/6=100/3(-8); 2//2; 3/5=4,6=6,7=111,11=9,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------------------------------- MP2(full)/6-311+G**, SN2(MeCl by hydroxide) ------------------------------------------- Symbolic Z-matrix: Charge =-1 Multiplicity = 1 C Cl 1 CCl H 1 CH1 2 HCCl1 H 1 CH2 2 HCCl2 3 hcclh1 0 H 1 CH3 2 HCCl3 3 hcclh2 0 x 1 1. 2 90. 3 180. 0 O 1 CO 6 OCX 2 ocxcl 0 X 7 1. 1 90. 6 0. 0 H 7 HO 8 hox 1 hoxc 0 Variables: ocx 96.6126 hox 76.3829 hcclh1 119.6695 hcclh2 -120.1637 ocxcl 168.5992 hoxc 205.1669 ccl 1.8333 ch1 1.0807 ch2 1.0807 ch3 1.0828 ho 0.9639 hccl1 108.9653 hccl2 108.9411 hccl3 107.2724 Constants: CO 3.5 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! ocx 96.6126 estimate D2E/DX2 ! ! hox 76.3829 estimate D2E/DX2 ! ! hcclh1 119.6695 estimate D2E/DX2 ! ! hcclh2 -120.1637 estimate D2E/DX2 ! ! ocxcl 168.5992 estimate D2E/DX2 ! ! hoxc 205.1669 estimate D2E/DX2 ! ! ccl 1.8333 estimate D2E/DX2 ! ! ch1 1.0807 estimate D2E/DX2 ! ! ch2 1.0807 estimate D2E/DX2 ! ! ch3 1.0828 estimate D2E/DX2 ! ! ho 0.9639 estimate D2E/DX2 ! ! hccl1 108.9653 estimate D2E/DX2 ! ! hccl2 108.9411 estimate D2E/DX2 ! ! hccl3 107.2724 estimate D2E/DX2 ! ! CO 3.5 Frozen ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.833300( 1) 3 3 H 1 1.080700( 2) 2 108.965( 9) 4 4 H 1 1.080700( 3) 2 108.941( 10) 3 119.669( 16) 0 5 5 H 1 1.082800( 4) 2 107.272( 11) 3 -120.164( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 3.500000( 6) 6 96.613( 13) 2 168.599( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963900( 8) 8 76.383( 15) 1 205.167( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.833300 3 1 1.022035 0.000000 -0.351223 4 1 -0.505977 -0.888170 -0.350791 5 1 -0.519541 0.893964 -0.321499 6 -1 -1.000000 0.000000 0.000000 7 8 0.403045 -0.687246 -3.408115 8 -1 -0.590303 -0.710009 -3.520998 9 1 0.275259 -0.468376 -4.338099 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.833300 0.000000 3 H 1.080700 2.411782 0.000000 4 H 1.080700 2.411454 1.767389 0.000000 5 H 1.082800 2.390032 1.782277 1.782426 0.000000 6 X 1.000000 2.088298 2.052311 1.075155 1.064600 7 O 3.500000 5.301621 3.193751 3.195923 3.588674 8 X 3.640055 5.433331 3.626462 3.176329 3.579739 9 H 4.371984 6.195265 4.083164 4.084750 4.315176 6 7 8 9 6 X 0.000000 7 O 3.749145 0.000000 8 X 3.615162 1.000000 0.000000 9 H 4.545851 0.963900 1.214593 0.000000 Interatomic angles: Cl2-C1-H3=108.9653 Cl2-C1-H4=108.9411 H3-C1-H4=109.7116 Cl2-C1-H5=107.2724 H3-C1-H5=110.9327 H4-C1-H5=110.9466 Cl2-C1-X6= 90. H3-C1-X6=161.0347 H4-C1-X6= 62.0829 H5-C1-X6= 61.3268 Cl2-C1-O7=166.8423 H3-C1-O7= 64.8261 H4-C1-O7= 64.9421 H5-C1-O7= 85.8852 X6-C1-O7= 96.6126 C1-O7-X8= 90. C1-O7-H9=151.598 X8-O7-H9= 76.3829 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.069193 0.189563 0.000142 2 17 1.884116 -0.069360 -0.000061 3 1 -0.351543 -0.272075 -0.881779 4 1 -0.350123 -0.266561 0.885601 5 1 -0.103055 1.258569 -0.003205 6 8 -3.417283 -0.117827 -0.000023 7 1 -4.302150 0.264420 -0.000242 ---------------------------------------------------------- Rotational constants (GHZ): 120.6441008 1.5279520 1.5231586 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 81.9818897413 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.941D-04 Projected CNDO Guess. Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.555190387 A.U. after 13 cycles Convg = 0.7019D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.13448040D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36403012 words. Actual scratch disk usage= 35950362 words. JobTyp=1 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2214738794D-01 E2= -0.7313994624D-01 alpha-beta T2 = 0.1299481831D+00 E2= -0.4704014135D+00 beta-beta T2 = 0.2214738794D-01 E2= -0.7313994624D-01 ANorm= 0.1083624916D+01 E2 = -0.6166813060D+00 EUMP2 = -0.57517187169335D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000453568 0.000764062 0.011469340 2 17 0.000337715 -0.000553453 -0.012335239 3 1 0.002508267 0.000249799 -0.001313430 4 1 -0.001460187 -0.002037725 -0.001335898 5 1 -0.000452948 0.000759225 -0.001563190 6 8 -0.000394192 0.000670279 0.004421482 7 1 -0.000085088 0.000147812 0.000656935 ------------------------------------------------------------------- Cartesian Forces: Max 0.012335239 RMS 0.003933384 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.012335( 1) 3 H 1 0.002799( 2) 2 0.000872( 9) 4 H 1 0.002792( 3) 2 0.000928( 10) 3 0.000502( 16) 0 5 H 1 0.001308( 4) 2 0.002517( 11) 3 -0.000020( 17) 0 X 1 0.000000( 5) 2 0.000473( 12) 3 0.000000( 18) 0 6 O 1 -0.005161( 6) 6 0.000464( 13) 2 -0.000795( 19) 0 X 7 0.000000( 7) 1 -0.000302( 14) 6 0.000001( 20) 0 7 H 7 -0.000589( 8) 8 -0.000273( 15) 1 0.000535( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.012335239 RMS 0.003133644 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.70182 -20.19962 -11.15468 -10.42799 -7.89615 Alpha occ. eigenvalues -- -7.89370 -7.89369 -0.99288 -0.91894 -0.78226 Alpha occ. eigenvalues -- -0.47928 -0.47497 -0.40872 -0.31709 -0.31649 Alpha occ. eigenvalues -- -0.26836 -0.12541 -0.12537 Alpha virt. eigenvalues -- 0.17743 0.21254 0.22199 0.22744 0.26311 Alpha virt. eigenvalues -- 0.26638 0.29591 0.34177 0.37594 0.39636 Alpha virt. eigenvalues -- 0.40814 0.43549 0.45063 0.49253 0.49535 Alpha virt. eigenvalues -- 0.53788 0.60986 0.65912 0.66410 0.69222 Alpha virt. eigenvalues -- 0.72820 0.72926 0.84815 0.92736 0.93542 Alpha virt. eigenvalues -- 0.96889 0.99321 1.16996 1.20224 1.20985 Alpha virt. eigenvalues -- 1.27894 1.28312 1.28339 1.49507 1.52108 Alpha virt. eigenvalues -- 1.53020 1.57882 1.59369 1.59715 1.83231 Alpha virt. eigenvalues -- 1.90405 1.91067 1.91829 1.92867 1.98086 Alpha virt. eigenvalues -- 2.12382 2.12478 2.14322 2.39011 2.56188 Alpha virt. eigenvalues -- 2.57109 2.66776 2.80044 2.80349 2.86754 Alpha virt. eigenvalues -- 2.91382 2.92246 2.93146 3.00491 3.01421 Alpha virt. eigenvalues -- 3.07888 3.29740 3.56914 3.56958 3.71313 Alpha virt. eigenvalues -- 3.87728 3.87737 4.25283 4.26494 4.59726 Alpha virt. eigenvalues -- 5.86366 5.87212 6.39831 10.54532 25.16807 Alpha virt. eigenvalues -- 26.83307 26.83434 27.31594 51.88770 219.40065 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.214234 0.096823 0.396967 0.396976 0.398315 0.015584 2 Cl 0.096823 17.093200 -0.037293 -0.037379 -0.052198 0.001832 3 H 0.396967 -0.037293 0.480509 -0.015253 -0.020080 -0.004684 4 H 0.396976 -0.037379 -0.015253 0.480816 -0.020088 -0.004661 5 H 0.398315 -0.052198 -0.020080 -0.020088 0.538042 -0.001544 6 O 0.015584 0.001832 -0.004684 -0.004661 -0.001544 8.928673 7 H -0.000819 -0.000114 -0.000154 -0.000153 0.000072 0.182244 7 1 C -0.000819 2 Cl -0.000114 3 H -0.000154 4 H -0.000153 5 H 0.000072 6 O 0.182244 7 H 0.675744 Total atomic charges: 1 1 C -0.518078 2 Cl -0.064870 3 H 0.199988 4 H 0.199743 5 H 0.157482 6 O -1.117444 7 H 0.143179 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.039134 2 Cl -0.064870 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 O -0.974265 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 734.1574 Charge= -1.0000 electrons Dipole moment (Debye): X= 11.4241 Y= 1.3928 Z= 0.0001 Tot= 11.5087 Quadrupole moment (Debye-Ang): XX= -80.6877 YY= -29.8129 ZZ= -29.9988 XY= -4.2742 XZ= 0.0018 YZ= -0.0003 Octapole moment (Debye-Ang**2): XXX= 140.0475 YYY= 2.4565 ZZZ= 0.0097 XYY= 6.4763 XXY= 17.6996 XXZ= -0.0068 XZZ= 6.6304 YZZ= -0.3315 YYZ= -0.0083 XYZ= -0.0010 Hexadecapole moment (Debye-Ang**3): XXXX= -1311.3263 YYYY= -44.4233 ZZZZ= -42.5076 XXXY= -77.7201 XXXZ= 0.0301 YYYX= -4.4297 YYYZ= -0.0061 ZZZX= -0.0018 ZZZY= 0.0012 XXYY= -178.1916 XXZZ= -179.8759 YYZZ= -15.0382 XXYZ= -0.0017 YYXZ= 0.0024 ZZXY= -1.2067 N-N= 8.198188974126D+01 E-N=-1.536765366020D+03 KE= 5.744460303427D+02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.40104 hox 0.01482 0.06461 hcclh1 -0.00670 -0.00441 0.26963 hcclh2 0.03795 -0.00414 -0.11314 0.26943 ocxcl -0.08408 0.01039 0.05719 0.02129 0.49652 hoxc 0.00722 -0.04645 -0.00215 -0.00202 0.00506 ccl 0.00000 0.00000 0.00000 0.00000 0.00000 ch1 0.00000 0.00000 0.00000 0.00000 0.00000 ch2 0.00000 0.00000 0.00000 0.00000 0.00000 ch3 0.00000 0.00000 0.00000 0.00000 0.00000 ho 0.00000 0.00000 0.00000 0.00000 0.00000 hccl1 0.15206 0.00104 -0.06257 0.06224 0.02146 hccl2 -0.09675 -0.00104 -0.02303 -0.06224 -0.11851 hccl3 -0.07889 0.00000 0.06438 0.00013 0.13838 CO 0.00000 0.00000 0.00000 0.00000 0.00000 hoxc ccl ch1 ch2 ch3 hoxc 0.12851 ccl 0.00000 0.23660 ch1 0.00000 0.00000 0.35910 ch2 0.00000 0.00000 0.00000 0.35910 ch3 0.00000 0.00000 0.00000 0.00000 0.35658 ho 0.00000 0.00000 0.00000 0.00000 0.00000 hccl1 0.00050 0.00000 0.00000 0.00000 0.00000 hccl2 -0.00051 0.00000 0.00000 0.00000 0.00000 hccl3 0.00000 0.00000 0.00000 0.00000 0.00000 CO 0.00000 0.00000 0.00000 0.00000 0.00000 ho hccl1 hccl2 hccl3 CO ho 0.54643 hccl1 0.00000 0.39082 hccl2 0.00000 0.04063 0.39078 hccl3 0.00000 0.03828 0.03824 0.39699 CO 0.00000 0.00000 0.00000 0.00000 0.01026 Eigenvalues --- 0.03735 0.12942 0.14107 0.15295 0.23660 Eigenvalues --- 0.25145 0.35658 0.35910 0.35910 0.36336 Eigenvalues --- 0.47221 0.54643 0.58444 0.676081000.00000 RFO step: Lambda=-7.17109237D-04. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.68621 0.00046 0.00000 0.00174 0.00174 1.68795 hox 1.33313 -0.00027 0.00000 -0.00123 -0.00123 1.33190 hcclh1 2.08863 0.00050 0.00000 0.00143 0.00143 2.09006 hcclh2 -2.09725 -0.00002 0.00000 0.00058 0.00058 -2.09668 ocxcl 2.94261 -0.00080 0.00000 -0.00334 -0.00334 2.93927 hoxc 3.58084 0.00053 0.00000 0.00376 0.00376 3.58460 ccl 3.46443 -0.01234 0.00000 -0.05198 -0.05198 3.41246 ch1 2.04223 0.00280 0.00000 0.00778 0.00778 2.05001 ch2 2.04223 0.00279 0.00000 0.00776 0.00776 2.04999 ch3 2.04620 0.00131 0.00000 0.00366 0.00366 2.04986 ho 1.82151 -0.00059 0.00000 -0.00108 -0.00108 1.82043 hccl1 1.90180 0.00087 0.00000 0.00103 0.00103 1.90283 hccl2 1.90138 0.00093 0.00000 0.00114 0.00114 1.90252 hccl3 1.87226 0.00252 0.00000 0.00740 0.00740 1.87965 CO 6.61404 -0.00516 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.012335 0.000450 NO RMS Force 0.003578 0.000300 NO Maximum Displacement 0.051978 0.001800 NO RMS Displacement 0.013967 0.001200 NO Predicted change in Energy=-3.575085D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.805794( 1) 3 3 H 1 1.084816( 2) 2 109.024( 9) 4 4 H 1 1.084806( 3) 2 109.006( 10) 3 119.752( 16) 0 5 5 H 1 1.084738( 4) 2 107.696( 11) 3 -120.131( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 3.500000( 6) 6 96.712( 13) 2 168.408( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963330( 8) 8 76.312( 15) 1 205.383( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.805794 3 1 1.025564 0.000000 -0.353616 4 1 -0.508977 -0.890468 -0.353290 5 1 -0.518745 0.893778 -0.329727 6 -1 -1.000000 0.000000 0.000000 7 8 0.409091 -0.698478 -3.405110 8 -1 -0.584054 -0.721965 -3.519609 9 1 0.281540 -0.479559 -4.334524 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.805794 0.000000 3 H 1.084816 2.390572 0.000000 4 H 1.084806 2.390321 1.774190 0.000000 5 H 1.084738 2.372422 1.784461 1.784428 0.000000 6 X 1.000000 2.064193 2.056199 1.076499 1.067317 7 O 3.500000 5.273400 3.190537 3.192697 3.585268 8 X 3.640055 5.405763 3.624309 3.171688 3.576345 9 H 4.370050 6.165448 4.078134 4.079704 4.308702 6 7 8 9 6 X 0.000000 7 O 3.750758 0.000000 8 X 3.616890 1.000000 0.000000 9 H 4.545373 0.963330 1.213301 0.000000 Interatomic angles: Cl2-C1-H3=109.0243 Cl2-C1-H4=109.0062 H3-C1-H4=109.7186 Cl2-C1-H5=107.6961 H3-C1-H5=110.672 H4-C1-H5=110.6697 Cl2-C1-X6= 90. H3-C1-X6=160.9757 H4-C1-X6= 62.0185 H5-C1-X6= 61.4307 Cl2-C1-O7=166.6279 H3-C1-O7= 64.6827 H4-C1-O7= 64.7977 H5-C1-O7= 85.6759 X6-C1-O7= 96.7123 C1-O7-X8= 90. C1-O7-H9=151.379 X8-O7-H9= 76.3123 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.083116 0.190787 0.000070 2 17 1.869955 -0.070170 -0.000040 3 1 -0.341703 -0.270701 -0.885020 4 1 -0.340319 -0.264220 0.889157 5 1 -0.093812 1.260992 -0.003675 6 8 -3.403227 -0.118103 0.000026 7 1 -4.286271 0.266915 -0.000416 ---------------------------------------------------------- Rotational constants (GHZ): 119.8469499 1.5442737 1.5393607 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 82.5819017060 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.390D-04 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.555110884 A.U. after 11 cycles Convg = 0.3657D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.13442803D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36403012 words. Actual scratch disk usage= 35950362 words. JobTyp=1 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2216005664D-01 E2= -0.7328407656D-01 alpha-beta T2 = 0.1297570375D+00 E2= -0.4706345459D+00 beta-beta T2 = 0.2216005664D-01 E2= -0.7328407656D-01 ANorm= 0.1083548407D+01 E2 = -0.6172026991D+00 EUMP2 = -0.57517231358328D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.70D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337493 -0.000605944 0.001957009 2 17 0.000196026 -0.000317949 -0.002242692 3 1 -0.000534333 -0.000032905 -0.001458891 4 1 0.000297110 0.000443270 -0.001471825 5 1 0.000178641 -0.000297871 -0.001693035 6 8 -0.000327974 0.000557099 0.004856638 7 1 -0.000146963 0.000254300 0.000052797 ------------------------------------------------------------------- Cartesian Forces: Max 0.004856638 RMS 0.001404534 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.002243( 1) 3 H 1 -0.000030( 2) 2 0.003184( 9) 4 H 1 -0.000024( 3) 2 0.003208( 10) 3 -0.000074( 16) 0 5 H 1 0.000184( 4) 2 0.003523( 11) 3 0.000010( 17) 0 X 1 0.000000( 5) 2 0.000468( 12) 3 0.000000( 18) 0 6 O 1 -0.004994( 6) 6 0.000459( 13) 2 -0.000791( 19) 0 X 7 0.000000( 7) 1 -0.000265( 14) 6 0.000001( 20) 0 7 H 7 0.000026( 8) 8 -0.000239( 15) 1 0.000472( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004993771 RMS 0.001749224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.24D+00 RLast= 5.41D-02 DXMaxT set to 3.00D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.40077 hox 0.01499 0.06451 hcclh1 -0.00679 -0.00436 0.26966 hcclh2 0.03790 -0.00411 -0.11314 0.26943 ocxcl -0.08359 0.01009 0.05734 0.02137 0.49562 hoxc 0.00678 -0.04620 -0.00221 -0.00207 0.00584 ccl 0.00472 -0.00258 -0.00012 0.00030 -0.00826 ch1 -0.00060 0.00031 0.00011 -0.00001 0.00103 ch2 -0.00060 0.00031 0.00011 -0.00001 0.00103 ch3 -0.00034 0.00019 0.00000 -0.00002 0.00060 ho 0.00008 -0.00004 -0.00002 0.00000 -0.00013 hccl1 0.15104 0.00175 -0.06334 0.06192 0.02342 hccl2 -0.09779 -0.00032 -0.02380 -0.06256 -0.11652 hccl3 -0.08052 0.00105 0.06361 -0.00022 0.14138 CO -0.00005 0.00004 -0.00004 -0.00002 0.00010 hoxc ccl ch1 ch2 ch3 hoxc 0.12791 ccl 0.00558 0.19742 ch1 -0.00060 0.00262 0.35919 ch2 -0.00060 0.00266 0.00009 0.35918 ch3 -0.00041 0.00299 -0.00022 -0.00022 0.35635 ho 0.00007 -0.00017 -0.00004 -0.00004 0.00002 hccl1 -0.00162 0.02866 -0.00423 -0.00422 -0.00202 hccl2 -0.00266 0.02891 -0.00426 -0.00425 -0.00204 hccl3 -0.00285 0.03403 -0.00463 -0.00463 -0.00243 CO -0.00011 0.00148 -0.00022 -0.00022 -0.00010 ho hccl1 hccl2 hccl3 CO ho 0.54644 hccl1 0.00058 0.38970 hccl2 0.00058 0.03945 0.38954 hccl3 0.00061 0.03363 0.03351 0.38810 CO 0.00003 -0.00003 -0.00003 -0.00021 0.01026 Eigenvalues --- 0.03734 0.12942 0.14106 0.15078 0.18590 Eigenvalues --- 0.25149 0.35613 0.35818 0.35910 0.36365 Eigenvalues --- 0.47380 0.54645 0.58444 0.676091000.00000 RFO step: Lambda=-1.01750894D-04. Quartic linear search produced a step of 0.25614. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.68795 0.00046 0.00045 0.00151 0.00196 1.68991 hox 1.33190 -0.00024 -0.00032 -0.00124 -0.00156 1.33034 hcclh1 2.09006 -0.00007 0.00037 0.00003 0.00040 2.09046 hcclh2 -2.09668 0.00001 0.00015 0.00013 0.00028 -2.09640 ocxcl 2.93927 -0.00079 -0.00086 -0.00265 -0.00350 2.93577 hoxc 3.58460 0.00047 0.00096 0.00356 0.00452 3.58912 ccl 3.41246 -0.00224 -0.01331 -0.00140 -0.01471 3.39775 ch1 2.05001 -0.00003 0.00199 -0.00185 0.00015 2.05015 ch2 2.04999 -0.00002 0.00199 -0.00182 0.00017 2.05015 ch3 2.04986 0.00018 0.00094 -0.00016 0.00078 2.05064 ho 1.82043 0.00003 -0.00028 0.00031 0.00004 1.82047 hccl1 1.90283 0.00318 0.00026 0.00769 0.00796 1.91079 hccl2 1.90252 0.00321 0.00029 0.00780 0.00809 1.91061 hccl3 1.87965 0.00352 0.00189 0.00970 0.01160 1.89125 CO 6.61404 -0.00499 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.003523 0.000450 NO RMS Force 0.001670 0.000300 NO Maximum Displacement 0.014711 0.001800 NO RMS Displacement 0.005886 0.001200 NO Predicted change in Energy=-6.929212D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.798010( 1) 3 3 H 1 1.084894( 2) 2 109.480( 9) 4 4 H 1 1.084894( 3) 2 109.470( 10) 3 119.774( 16) 0 5 5 H 1 1.085151( 4) 2 108.361( 11) 3 -120.115( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 3.500000( 6) 6 96.824( 13) 2 168.207( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963351( 8) 8 76.223( 15) 1 205.642( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.798010 3 1 1.022792 0.000000 -0.361789 4 1 -0.507935 -0.887826 -0.361610 5 1 -0.516742 0.890891 -0.341821 6 -1 -1.000000 0.000000 0.000000 7 8 0.415898 -0.710241 -3.401850 8 -1 -0.577016 -0.734527 -3.518170 9 1 0.288337 -0.490639 -4.331123 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.798010 0.000000 3 H 1.084894 2.389735 0.000000 4 H 1.084894 2.389600 1.769564 0.000000 5 H 1.085151 2.374781 1.778834 1.778849 0.000000 6 X 1.000000 2.057386 2.054891 1.077555 1.069611 7 O 3.500000 5.264595 3.180367 3.182462 3.577321 8 X 3.640055 5.397615 3.614092 3.161036 3.568587 9 H 4.368351 6.155496 4.066419 4.068027 4.297827 6 7 8 9 6 X 0.000000 7 O 3.752572 0.000000 8 X 3.618835 1.000000 0.000000 9 H 4.545236 0.963351 1.212110 0.000000 Interatomic angles: Cl2-C1-H3=109.4801 Cl2-C1-H4=109.47 H3-C1-H4=109.283 Cl2-C1-H5=108.3607 H3-C1-H5=110.1141 H4-C1-H5=110.1155 Cl2-C1-X6= 90. H3-C1-X6=160.5199 H4-C1-X6= 62.0832 H5-C1-X6= 61.5629 Cl2-C1-O7=166.3991 H3-C1-O7= 64.1413 H4-C1-O7= 64.253 H5-C1-O7= 85.2401 X6-C1-O7= 96.8245 C1-O7-X8= 90. C1-O7-H9=151.1139 X8-O7-H9= 76.2229 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.087873 0.193452 0.000120 2 17 1.866281 -0.071318 -0.000056 3 1 -0.346099 -0.264017 -0.882708 4 1 -0.344798 -0.257668 0.886845 5 1 -0.098561 1.262461 -0.003594 6 8 -3.398091 -0.119679 0.000040 7 1 -4.279836 0.268356 -0.000633 ---------------------------------------------------------- Rotational constants (GHZ): 119.4917060 1.5494169 1.5443340 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 82.7486492399 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.268D-04 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.554995267 A.U. after 10 cycles Convg = 0.8097D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.13371446D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36403012 words. Actual scratch disk usage= 35950348 words. JobTyp=1 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2216988437D-01 E2= -0.7334098499D-01 alpha-beta T2 = 0.1297074082D+00 E2= -0.4707274479D+00 beta-beta T2 = 0.2216988437D-01 E2= -0.7334098499D-01 ANorm= 0.1083534576D+01 E2 = -0.6174094179D+00 EUMP2 = -0.57517240468443D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 2.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000287244 -0.000504231 -0.002343940 2 17 0.000096302 -0.000158618 -0.000396223 3 1 -0.000084455 -0.000173628 -0.000784534 4 1 0.000195402 -0.000011273 -0.000785679 5 1 -0.000005754 0.000012888 -0.000590323 6 8 -0.000344918 0.000585820 0.004833217 7 1 -0.000143821 0.000249042 0.000067482 ------------------------------------------------------------------- Cartesian Forces: Max 0.004833217 RMS 0.001226468 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000396( 1) 3 H 1 0.000182( 2) 2 0.001574( 9) 4 H 1 0.000180( 3) 2 0.001578( 10) 3 -0.000339( 16) 0 5 H 1 0.000199( 4) 2 0.001140( 11) 3 0.000003( 17) 0 X 1 0.000000( 5) 2 0.000441( 12) 3 0.000000( 18) 0 6 O 1 -0.004991( 6) 6 0.000432( 13) 2 -0.000745( 19) 0 X 7 0.000000( 7) 1 -0.000263( 14) 6 0.000001( 20) 0 7 H 7 0.000011( 8) 8 -0.000237( 15) 1 0.000469( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004990761 RMS 0.001250399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 1.31D+00 RLast= 2.28D-02 DXMaxT set to 3.00D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.39900 hox 0.01614 0.06379 hcclh1 -0.00628 -0.00483 0.27006 hcclh2 0.03778 -0.00405 -0.11301 0.26943 ocxcl -0.08047 0.00807 0.05639 0.02158 0.49015 hoxc 0.00392 -0.04449 -0.00070 -0.00216 0.01081 ccl 0.01285 -0.00656 -0.00765 -0.00003 -0.02205 ch1 -0.00117 0.00062 0.00049 0.00000 0.00200 ch2 -0.00117 0.00062 0.00049 0.00000 0.00201 ch3 -0.00116 0.00069 0.00035 -0.00006 0.00203 ho 0.00005 -0.00001 -0.00007 -0.00001 -0.00009 hccl1 0.14392 0.00648 -0.06166 0.06134 0.03596 hccl2 -0.10498 0.00445 -0.02207 -0.06314 -0.10386 hccl3 -0.08839 0.00588 0.06710 -0.00060 0.15512 CO -0.00001 0.00000 -0.00004 -0.00001 0.00003 hoxc ccl ch1 ch2 ch3 hoxc 0.12409 ccl 0.01196 0.21264 ch1 -0.00118 0.00220 0.35937 ch2 -0.00119 0.00222 0.00026 0.35935 ch3 -0.00157 0.00537 -0.00035 -0.00035 0.35603 ho -0.00005 0.00063 -0.00011 -0.00011 -0.00002 hccl1 -0.01355 0.06718 -0.00727 -0.00727 -0.00563 hccl2 -0.01466 0.06748 -0.00731 -0.00732 -0.00567 hccl3 -0.01402 0.06088 -0.00727 -0.00727 -0.00605 CO -0.00002 0.00143 -0.00026 -0.00026 -0.00011 ho hccl1 hccl2 hccl3 CO ho 0.54645 hccl1 0.00062 0.36214 hccl2 0.00062 0.01159 0.36138 hccl3 0.00047 0.00193 0.00156 0.35657 CO 0.00004 0.00016 0.00016 0.00003 0.01026 Eigenvalues --- 0.03734 0.11855 0.13016 0.14109 0.17043 Eigenvalues --- 0.25143 0.35394 0.35736 0.35910 0.36334 Eigenvalues --- 0.44014 0.54646 0.58444 0.676661000.00000 RFO step: Lambda=-7.28816019D-06. Quartic linear search produced a step of 0.60702. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.68991 0.00043 0.00119 0.00072 0.00191 1.69181 hox 1.33034 -0.00024 -0.00095 -0.00161 -0.00255 1.32779 hcclh1 2.09046 -0.00034 0.00024 -0.00150 -0.00126 2.08920 hcclh2 -2.09640 0.00000 0.00017 -0.00064 -0.00047 -2.09687 ocxcl 2.93577 -0.00075 -0.00213 -0.00079 -0.00291 2.93285 hoxc 3.58912 0.00047 0.00274 0.00308 0.00582 3.59494 ccl 3.39775 -0.00040 -0.00893 0.00262 -0.00631 3.39144 ch1 2.05015 0.00018 0.00009 0.00090 0.00099 2.05114 ch2 2.05015 0.00018 0.00010 0.00088 0.00098 2.05113 ch3 2.05064 0.00020 0.00047 0.00059 0.00107 2.05170 ho 1.82047 0.00001 0.00002 0.00000 0.00002 1.82049 hccl1 1.91079 0.00157 0.00483 0.00092 0.00574 1.91653 hccl2 1.91061 0.00158 0.00491 0.00103 0.00595 1.91656 hccl3 1.89125 0.00114 0.00704 -0.00039 0.00665 1.89790 CO 6.61404 -0.00499 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.001578 0.000450 NO RMS Force 0.000740 0.000300 NO Maximum Displacement 0.006646 0.001800 NO RMS Displacement 0.003739 0.001200 NO Predicted change in Energy=-1.857916D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.794673( 1) 3 3 H 1 1.085417( 2) 2 109.809( 9) 4 4 H 1 1.085412( 3) 2 109.811( 10) 3 119.702( 16) 0 5 5 H 1 1.085715( 4) 2 108.742( 11) 3 -120.142( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 3.500000( 6) 6 96.934( 13) 2 168.040( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963362( 8) 8 76.077( 15) 1 205.975( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.794673 3 1 1.021189 0.000000 -0.367835 4 1 -0.505985 -0.887005 -0.367860 5 1 -0.516280 0.889125 -0.348840 6 -1 -1.000000 0.000000 0.000000 7 8 0.422526 -0.719984 -3.398984 8 -1 -0.570160 -0.745001 -3.517086 9 1 0.293892 -0.498056 -4.327568 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.794673 0.000000 3 H 1.085417 2.391499 0.000000 4 H 1.085412 2.391516 1.766080 0.000000 5 H 1.085715 2.377337 1.776151 1.776262 0.000000 6 X 1.000000 2.054471 2.054387 1.079884 1.070615 7 O 3.500000 5.260321 3.172481 3.174546 3.574069 8 X 3.640055 5.393968 3.606272 3.153079 3.565256 9 H 4.366037 6.149493 4.056661 4.058370 4.290796 6 7 8 9 6 X 0.000000 7 O 3.754338 0.000000 8 X 3.620729 1.000000 0.000000 9 H 4.544234 0.963362 1.210144 0.000000 Interatomic angles: Cl2-C1-H3=109.8092 Cl2-C1-H4=109.8107 H3-C1-H4=108.8886 Cl2-C1-H5=108.7415 H3-C1-H5=109.7854 H4-C1-H5=109.7958 Cl2-C1-X6= 90. H3-C1-X6=160.1908 H4-C1-X6= 62.2141 H5-C1-X6= 61.6067 Cl2-C1-O7=166.201 H3-C1-O7= 63.7246 H4-C1-O7= 63.8347 H5-C1-O7= 85.0574 X6-C1-O7= 96.9338 C1-O7-X8= 90. C1-O7-H9=150.7587 X8-O7-H9= 76.0766 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.090159 0.195992 0.000217 2 17 1.864662 -0.072319 -0.000086 3 1 -0.350845 -0.259274 -0.880906 4 1 -0.349620 -0.252992 0.885162 5 1 -0.101050 1.264730 -0.003566 6 8 -3.395432 -0.121272 0.000052 7 1 -4.275230 0.271182 -0.000950 ---------------------------------------------------------- Rotational constants (GHZ): 118.9673855 1.5519635 1.5467169 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 82.8131382002 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.226D-04 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.554883166 A.U. after 10 cycles Convg = 0.4447D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.13328527D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36403012 words. Actual scratch disk usage= 35950348 words. JobTyp=1 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2217880014D-01 E2= -0.7337164857D-01 alpha-beta T2 = 0.1297157027D+00 E2= -0.4707992291D+00 beta-beta T2 = 0.2217880014D-01 E2= -0.7337164857D-01 ANorm= 0.1083546632D+01 E2 = -0.6175425262D+00 EUMP2 = -0.57517242569182D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.96D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000361067 -0.000577110 -0.004979419 2 17 0.000061175 -0.000116310 0.000102739 3 1 -0.000028462 -0.000140398 -0.000108150 4 1 0.000128995 -0.000043025 -0.000097938 5 1 -0.000022316 0.000024245 0.000172938 6 8 -0.000357448 0.000605377 0.004832788 7 1 -0.000143012 0.000247221 0.000077043 ------------------------------------------------------------------- Cartesian Forces: Max 0.004979419 RMS 0.001532423 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000103( 1) 3 H 1 0.000010( 2) 2 0.000228( 9) 4 H 1 0.000008( 3) 2 0.000207( 10) 3 -0.000257( 16) 0 5 H 1 -0.000025( 4) 2 -0.000357( 11) 3 -0.000014( 17) 0 X 1 0.000000( 5) 2 0.000436( 12) 3 0.000000( 18) 0 6 O 1 -0.005004( 6) 6 0.000427( 13) 2 -0.000738( 19) 0 X 7 0.000000( 7) 1 -0.000264( 14) 6 0.000001( 20) 0 7 H 7 0.000002( 8) 8 -0.000237( 15) 1 0.000469( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005003929 RMS 0.001125512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 Trust test= 1.13D+00 RLast= 1.45D-02 DXMaxT set to 3.00D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.39399 hox 0.02051 0.06064 hcclh1 -0.00314 -0.00781 0.26826 hcclh2 0.03832 -0.00441 -0.11337 0.26940 ocxcl -0.07220 0.00074 0.05124 0.02066 0.47654 hoxc -0.00562 -0.03798 0.00599 -0.00144 0.02690 ccl 0.02048 -0.00808 -0.01485 -0.00016 -0.03554 ch1 -0.00250 0.00137 0.00148 0.00009 0.00427 ch2 -0.00249 0.00136 0.00147 0.00009 0.00425 ch3 -0.00251 0.00135 0.00138 0.00000 0.00436 ho 0.00000 0.00005 -0.00005 -0.00001 0.00001 hccl1 0.13347 0.01350 -0.05448 0.06203 0.05366 hccl2 -0.11556 0.01144 -0.01476 -0.06246 -0.08593 hccl3 -0.09637 0.00849 0.07372 -0.00053 0.16916 CO 0.00010 -0.00014 -0.00010 -0.00004 -0.00015 hoxc ccl ch1 ch2 ch3 hoxc 0.11093 ccl 0.01188 0.24874 ch1 -0.00258 0.00013 0.35948 ch2 -0.00254 0.00010 0.00038 0.35948 ch3 -0.00271 0.00294 -0.00026 -0.00026 0.35612 ho -0.00020 0.00094 -0.00016 -0.00015 -0.00006 hccl1 -0.02785 0.06800 -0.00871 -0.00867 -0.00692 hccl2 -0.02881 0.06739 -0.00870 -0.00865 -0.00689 hccl3 -0.01727 0.03874 -0.00656 -0.00651 -0.00489 CO 0.00032 0.00110 -0.00024 -0.00024 -0.00006 ho hccl1 hccl2 hccl3 CO ho 0.54645 hccl1 0.00044 0.34550 hccl2 0.00043 -0.00489 0.34508 hccl3 0.00025 -0.00301 -0.00270 0.37022 CO 0.00004 0.00055 0.00056 0.00049 0.01026 Eigenvalues --- 0.03739 0.09554 0.13029 0.14108 0.19219 Eigenvalues --- 0.25153 0.35109 0.35716 0.35910 0.36350 Eigenvalues --- 0.42451 0.54646 0.58449 0.676501000.00000 RFO step: Lambda=-4.23969613D-06. Quartic linear search produced a step of 0.20589. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.69181 0.00043 0.00039 0.00081 0.00121 1.69302 hox 1.32779 -0.00024 -0.00053 -0.00170 -0.00222 1.32556 hcclh1 2.08920 -0.00026 -0.00026 -0.00075 -0.00101 2.08819 hcclh2 -2.09687 -0.00001 -0.00010 -0.00042 -0.00052 -2.09739 ocxcl 2.93285 -0.00074 -0.00060 -0.00127 -0.00187 2.93099 hoxc 3.59494 0.00047 0.00120 0.00384 0.00503 3.59998 ccl 3.39144 0.00010 -0.00130 0.00044 -0.00086 3.39058 ch1 2.05114 0.00001 0.00020 -0.00003 0.00017 2.05131 ch2 2.05113 0.00001 0.00020 -0.00003 0.00017 2.05130 ch3 2.05170 -0.00003 0.00022 -0.00016 0.00006 2.05177 ho 1.82049 0.00000 0.00000 0.00000 0.00001 1.82050 hccl1 1.91653 0.00023 0.00118 -0.00003 0.00116 1.91769 hccl2 1.91656 0.00021 0.00122 -0.00009 0.00113 1.91769 hccl3 1.89790 -0.00036 0.00137 -0.00069 0.00068 1.89857 CO 6.61404 -0.00500 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.000738 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.005034 0.001800 NO RMS Displacement 0.001641 0.001200 NO Predicted change in Energy=-2.748663D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.794219( 1) 3 3 H 1 1.085509( 2) 2 109.875( 9) 4 4 H 1 1.085501( 3) 2 109.876( 10) 3 119.644( 16) 0 5 5 H 1 1.085748( 4) 2 108.780( 11) 3 -120.172( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 3.500000( 6) 6 97.003( 13) 2 167.933( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963365( 8) 8 75.949( 15) 1 206.264( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.794219 3 1 1.020850 0.000000 -0.369046 4 1 -0.504922 -0.887227 -0.369046 5 1 -0.516639 0.888679 -0.349545 6 -1 -1.000000 0.000000 0.000000 7 8 0.426717 -0.726224 -3.397133 8 -1 -0.565823 -0.751712 -3.516358 9 1 0.296750 -0.501679 -4.324904 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.794219 0.000000 3 H 1.085509 2.392039 0.000000 4 H 1.085501 2.392036 1.764979 0.000000 5 H 1.085748 2.377476 1.775952 1.776052 0.000000 6 X 1.000000 2.054074 2.054271 1.080957 1.070313 7 O 3.500000 5.259242 3.170126 3.172252 3.575699 8 X 3.640055 5.393279 3.603910 3.150816 3.566792 9 H 4.364005 6.146821 4.052754 4.054644 4.289310 6 7 8 9 6 X 0.000000 7 O 3.755454 0.000000 8 X 3.621927 1.000000 0.000000 9 H 4.542911 0.963365 1.208427 0.000000 Interatomic angles: Cl2-C1-H3=109.8754 Cl2-C1-H4=109.8755 H3-C1-H4=108.7755 Cl2-C1-H5=108.7803 H3-C1-H5=109.7576 H4-C1-H5=109.7674 Cl2-C1-X6= 90. H3-C1-X6=160.1246 H4-C1-X6= 62.28 H5-C1-X6= 61.5861 Cl2-C1-O7=166.0745 H3-C1-O7= 63.5997 H4-C1-O7= 63.713 H5-C1-O7= 85.1451 X6-C1-O7= 97.0029 C1-O7-X8= 90. C1-O7-H9=150.4513 X8-O7-H9= 75.9492 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.090524 0.197741 0.000247 2 17 1.864205 -0.072961 -0.000101 3 1 -0.352362 -0.256937 -0.880348 4 1 -0.351078 -0.250796 0.884620 5 1 -0.099931 1.266649 -0.003439 6 8 -3.394805 -0.122387 0.000073 7 1 -4.272813 0.274062 -0.001190 ---------------------------------------------------------- Rotational constants (GHZ): 118.4748701 1.5526669 1.5473133 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 82.8240092898 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.228D-04 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.554864119 A.U. after 9 cycles Convg = 0.7482D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.13313589D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36403012 words. Actual scratch disk usage= 35950348 words. JobTyp=1 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2218080678D-01 E2= -0.7337711628D-01 alpha-beta T2 = 0.1297192575D+00 E2= -0.4708121131D+00 beta-beta T2 = 0.2218080678D-01 E2= -0.7337711628D-01 ANorm= 0.1083550124D+01 E2 = -0.6175663456D+00 EUMP2 = -0.57517243046472D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.23D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000414435 -0.000668152 -0.005373889 2 17 0.000068921 -0.000127825 0.000153084 3 1 -0.000006416 -0.000075385 0.000025428 4 1 0.000061073 -0.000032090 0.000033982 5 1 -0.000031373 0.000041237 0.000247216 6 8 -0.000363943 0.000615716 0.004836676 7 1 -0.000142698 0.000246498 0.000077503 ------------------------------------------------------------------- Cartesian Forces: Max 0.005373889 RMS 0.001597760 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000153( 1) 3 H 1 -0.000015( 2) 2 -0.000045( 9) 4 H 1 -0.000014( 3) 2 -0.000064( 10) 3 -0.000133( 16) 0 5 H 1 -0.000031( 4) 2 -0.000514( 11) 3 -0.000012( 17) 0 X 1 0.000000( 5) 2 0.000441( 12) 3 0.000000( 18) 0 6 O 1 -0.005010( 6) 6 0.000431( 13) 2 -0.000744( 19) 0 X 7 0.000000( 7) 1 -0.000263( 14) 6 0.000001( 20) 0 7 H 7 0.000002( 8) 8 -0.000236( 15) 1 0.000468( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005010420 RMS 0.001127483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 Trust test= 1.74D+00 RLast= 6.36D-03 DXMaxT set to 3.00D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.37830 hox 0.03789 0.04752 hcclh1 0.00574 -0.01536 0.26389 hcclh2 0.04148 -0.00605 -0.11450 0.26933 ocxcl -0.04646 -0.02873 0.03634 0.01519 0.43444 hoxc -0.04368 -0.01057 0.02198 0.00175 0.09164 ccl 0.02444 -0.00461 -0.01244 0.00151 -0.04330 ch1 -0.00357 0.00152 0.00149 -0.00001 0.00617 ch2 -0.00353 0.00150 0.00148 -0.00001 0.00610 ch3 -0.00291 0.00066 0.00115 -0.00026 0.00518 ho -0.00013 0.00015 0.00006 0.00000 0.00023 hccl1 0.12338 0.01683 -0.05112 0.06176 0.07134 hccl2 -0.12529 0.01409 -0.01171 -0.06289 -0.06880 hccl3 -0.09504 -0.00580 0.06850 -0.00464 0.16890 CO 0.00018 -0.00028 -0.00018 -0.00007 -0.00027 hoxc ccl ch1 ch2 ch3 hoxc 0.05407 ccl 0.00281 0.25165 ch1 -0.00271 -0.00077 0.35972 ch2 -0.00268 -0.00074 0.00061 0.35970 ch3 -0.00096 0.00148 -0.00003 -0.00004 0.35634 ho -0.00039 0.00078 -0.00016 -0.00016 -0.00006 hccl1 -0.03331 0.05632 -0.00770 -0.00768 -0.00577 hccl2 -0.03271 0.05526 -0.00762 -0.00760 -0.00568 hccl3 0.01688 0.02014 -0.00424 -0.00426 -0.00262 CO 0.00063 0.00128 -0.00027 -0.00027 -0.00006 ho hccl1 hccl2 hccl3 CO ho 0.54645 hccl1 0.00030 0.34687 hccl2 0.00030 -0.00296 0.34757 hccl3 0.00030 0.01275 0.01361 0.39573 CO 0.00005 0.00072 0.00073 0.00062 0.01026 Eigenvalues --- 0.01427 0.03788 0.13010 0.14107 0.19772 Eigenvalues --- 0.25154 0.34989 0.35705 0.35910 0.36354 Eigenvalues --- 0.42023 0.54646 0.58433 0.658401000.00000 RFO step: Lambda=-2.07755518D-05. Quartic linear search produced a step of 4.73683. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.69302 0.00043 0.00571 0.00164 0.00736 1.70038 hox 1.32556 -0.00024 -0.01054 -0.00341 -0.01395 1.31162 hcclh1 2.08819 -0.00013 -0.00479 0.00102 -0.00378 2.08441 hcclh2 -2.09739 -0.00001 -0.00246 0.00007 -0.00240 -2.09979 ocxcl 2.93099 -0.00074 -0.00885 -0.00332 -0.01217 2.91882 hoxc 3.59998 0.00047 0.02385 0.01129 0.03513 3.63511 ccl 3.39058 0.00015 -0.00406 0.00211 -0.00195 3.38863 ch1 2.05131 -0.00001 0.00082 -0.00034 0.00049 2.05180 ch2 2.05130 -0.00001 0.00079 -0.00030 0.00049 2.05179 ch3 2.05177 -0.00003 0.00030 -0.00018 0.00011 2.05188 ho 1.82050 0.00000 0.00003 0.00002 0.00004 1.82054 hccl1 1.91769 -0.00004 0.00547 -0.00269 0.00279 1.92047 hccl2 1.91769 -0.00006 0.00536 -0.00301 0.00236 1.92005 hccl3 1.89857 -0.00051 0.00320 -0.00200 0.00120 1.89977 CO 6.61404 -0.00501 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.000744 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.035133 0.001800 NO RMS Displacement 0.010552 0.001200 NO Predicted change in Energy=-2.044319D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.793188( 1) 3 3 H 1 1.085768( 2) 2 110.035( 9) 4 4 H 1 1.085762( 3) 2 110.011( 10) 3 119.428( 16) 0 5 5 H 1 1.085809( 4) 2 108.849( 11) 3 -120.309( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 3.500000( 6) 6 97.424( 13) 2 167.236( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963388( 8) 8 75.150( 15) 1 208.277( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.793188 3 1 1.020061 0.000000 -0.371977 4 1 -0.501260 -0.888580 -0.371541 5 1 -0.518583 0.887126 -0.350799 6 -1 -1.000000 0.000000 0.000000 7 8 0.452258 -0.766803 -3.384889 8 -1 -0.539359 -0.795352 -3.510913 9 1 0.313393 -0.523284 -4.306590 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.793188 0.000000 3 H 1.085768 2.393421 0.000000 4 H 1.085762 2.393092 1.761815 0.000000 5 H 1.085809 2.377520 1.776195 1.775912 0.000000 6 X 1.000000 2.053174 2.054024 1.084601 1.068557 7 O 3.500000 5.254047 3.160384 3.162956 3.589390 8 X 3.640055 5.390452 3.594064 3.140986 3.580151 9 H 4.349570 6.130198 4.031672 4.035060 4.281322 6 7 8 9 6 X 0.000000 7 O 3.762249 0.000000 8 X 3.629226 1.000000 0.000000 9 H 4.532719 0.963388 1.197626 0.000000 Interatomic angles: Cl2-C1-H3=110.035 Cl2-C1-H4=110.0106 H3-C1-H4=108.4511 Cl2-C1-H5=108.849 H3-C1-H5=109.756 H4-C1-H5=109.7304 Cl2-C1-X6= 90. H3-C1-X6=159.965 H4-C1-X6= 62.5053 H5-C1-X6= 61.4712 Cl2-C1-O7=165.2647 H3-C1-O7= 63.0815 H4-C1-O7= 63.2189 H5-C1-O7= 85.8861 X6-C1-O7= 97.4243 C1-O7-X8= 90. C1-O7-H9=148.3487 X8-O7-H9= 75.1501 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.091545 0.209020 0.000348 2 17 1.861763 -0.077079 -0.000189 3 1 -0.358438 -0.242126 -0.878784 4 1 -0.356629 -0.236967 0.883023 5 1 -0.090813 1.279403 -0.002317 6 8 -3.392020 -0.129763 0.000299 7 1 -4.257193 0.294007 -0.003193 ---------------------------------------------------------- Rotational constants (GHZ): 115.0242768 1.5562427 1.5502023 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 82.8612436072 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.271D-04 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.554817270 A.U. after 11 cycles Convg = 0.6505D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.13230885D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36403012 words. Actual scratch disk usage= 35950362 words. JobTyp=1 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2218865839D-01 E2= -0.7339397768D-01 alpha-beta T2 = 0.1297386363D+00 E2= -0.4708536950D+00 beta-beta T2 = 0.2218865839D-01 E2= -0.7339397768D-01 ANorm= 0.1083566312D+01 E2 = -0.6176416503D+00 EUMP2 = -0.57517245891993D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.90D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000588243 -0.001091843 -0.006261068 2 17 0.000088948 -0.000126057 0.000308673 3 1 0.000008115 0.000143390 0.000322008 4 1 -0.000110220 0.000043138 0.000316515 5 1 -0.000028188 0.000102318 0.000387295 6 8 -0.000408295 0.000689902 0.004848926 7 1 -0.000138604 0.000239152 0.000077650 ------------------------------------------------------------------- Cartesian Forces: Max 0.006261068 RMS 0.001766017 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000309( 1) 3 H 1 -0.000103( 2) 2 -0.000626( 9) 4 H 1 -0.000093( 3) 2 -0.000622( 10) 3 0.000226( 16) 0 5 H 1 -0.000028( 4) 2 -0.000820( 11) 3 0.000053( 17) 0 X 1 0.000000( 5) 2 0.000450( 12) 3 -0.000003( 18) 0 6 O 1 -0.005039( 6) 6 0.000440( 13) 2 -0.000744( 19) 0 X 7 0.000000( 7) 1 -0.000255( 14) 6 0.000000( 20) 0 7 H 7 0.000006( 8) 8 -0.000225( 15) 1 0.000456( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005038759 RMS 0.001160522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 Trust test= 1.39D+00 RLast= 4.09D-02 DXMaxT set to 3.00D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.37102 hox 0.04520 0.04584 hcclh1 0.00708 -0.01433 0.26440 hcclh2 0.04216 -0.00513 -0.11402 0.26970 ocxcl -0.03412 -0.04157 0.03391 0.01391 0.41354 hoxc -0.06095 -0.00803 0.01884 -0.00084 0.12208 ccl 0.02037 0.00152 -0.00642 0.00310 -0.03650 ch1 -0.00288 0.00033 0.00065 -0.00028 0.00504 ch2 -0.00289 0.00040 0.00067 -0.00026 0.00505 ch3 -0.00248 -0.00018 0.00059 -0.00046 0.00447 ho -0.00024 0.00020 0.00012 0.00001 0.00041 hccl1 0.12529 0.00977 -0.05421 0.06008 0.06846 hccl2 -0.12310 0.00677 -0.01487 -0.06460 -0.07216 hccl3 -0.08824 -0.02049 0.06242 -0.00773 0.15795 CO 0.00016 -0.00025 -0.00018 -0.00007 -0.00023 hoxc ccl ch1 ch2 ch3 hoxc 0.05178 ccl -0.01141 0.24436 ch1 0.00016 -0.00117 0.35997 ch2 -0.00003 -0.00106 0.00084 0.35992 ch3 0.00106 0.00166 0.00006 0.00005 0.35636 ho -0.00050 0.00066 -0.00017 -0.00016 -0.00006 hccl1 -0.01530 0.04887 -0.00642 -0.00644 -0.00507 hccl2 -0.01413 0.04820 -0.00639 -0.00641 -0.00502 hccl3 0.05333 0.01974 -0.00360 -0.00366 -0.00235 CO 0.00056 0.00158 -0.00031 -0.00031 -0.00008 ho hccl1 hccl2 hccl3 CO ho 0.54645 hccl1 0.00026 0.35318 hccl2 0.00027 0.00324 0.35364 hccl3 0.00043 0.02072 0.02119 0.40158 CO 0.00006 0.00069 0.00070 0.00055 0.01026 Eigenvalues --- 0.00258 0.03787 0.13000 0.14107 0.19532 Eigenvalues --- 0.25161 0.34980 0.35704 0.35910 0.36366 Eigenvalues --- 0.42037 0.54645 0.58427 0.652611000.00000 RFO step: Lambda=-9.97781845D-05. Quartic linear search produced a step of 3.97340. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.70038 0.00044 0.02923 0.01239 0.04162 1.74199 hox 1.31162 -0.00022 -0.05541 -0.02300 -0.07841 1.23321 hcclh1 2.08441 0.00023 -0.01500 0.00275 -0.01226 2.07215 hcclh2 -2.09979 0.00005 -0.00952 0.00098 -0.00854 -2.10833 ocxcl 2.91882 -0.00074 -0.04836 -0.02312 -0.07148 2.84734 hoxc 3.63511 0.00046 0.13960 0.07407 0.21367 3.84878 ccl 3.38863 0.00031 -0.00774 0.00528 -0.00247 3.38617 ch1 2.05180 -0.00010 0.00194 -0.00105 0.00089 2.05269 ch2 2.05179 -0.00009 0.00196 -0.00088 0.00108 2.05287 ch3 2.05188 -0.00003 0.00046 -0.00010 0.00036 2.05224 ho 1.82054 0.00001 0.00017 0.00014 0.00031 1.82085 hccl1 1.92047 -0.00063 0.01107 -0.00460 0.00646 1.92693 hccl2 1.92005 -0.00062 0.00937 -0.00519 0.00417 1.92422 hccl3 1.89977 -0.00082 0.00477 -0.00444 0.00033 1.90010 CO 6.61404 -0.00504 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.000820 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.213665 0.001800 NO RMS Displacement 0.062680 0.001200 NO Predicted change in Energy=-9.346728D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.791882( 1) 3 3 H 1 1.086239( 2) 2 110.405( 9) 4 4 H 1 1.086333( 3) 2 110.250( 10) 3 118.726( 16) 0 5 5 H 1 1.085998( 4) 2 108.868( 11) 3 -120.798( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 3.500000( 6) 6 99.809( 13) 2 163.140( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963553( 8) 8 70.658( 15) 1 220.519( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.791882 3 1 1.018077 0.000000 -0.378725 4 1 -0.489840 -0.893759 -0.375992 5 1 -0.526174 0.882719 -0.351197 6 -1 -1.000000 0.000000 0.000000 7 8 0.596262 -1.000252 -3.300601 8 -1 -0.389120 -1.049661 -3.463639 9 1 0.399529 -0.648246 -4.175714 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.791882 0.000000 3 H 1.086239 2.397502 0.000000 4 H 1.086333 2.395502 1.752892 0.000000 5 H 1.085998 2.376729 1.778950 1.777022 0.000000 6 X 1.000000 2.052034 2.053307 1.095645 1.061623 7 O 3.500000 5.223928 3.117017 3.121585 3.674837 8 X 3.640055 5.373426 3.549463 3.093221 3.666084 9 H 4.244577 6.015983 3.901276 3.910133 4.222287 6 7 8 9 6 X 0.000000 7 O 3.800332 0.000000 8 X 3.670390 1.000000 0.000000 9 H 4.451460 0.963553 1.135848 0.000000 Interatomic angles: Cl2-C1-H3=110.4052 Cl2-C1-H4=110.2497 H3-C1-H4=107.5743 Cl2-C1-H5=108.8679 H3-C1-H5=109.9594 H4-C1-H5=109.7753 Cl2-C1-X6= 90. H3-C1-X6=159.5948 H4-C1-X6= 63.1978 H5-C1-X6= 61.0198 Cl2-C1-O7=160.5666 H3-C1-O7= 60.7603 H4-C1-O7= 61.0071 H5-C1-O7= 90.5655 X6-C1-O7= 99.8088 C1-O7-X8= 90. C1-O7-H9=135.8308 X8-O7-H9= 70.6576 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.094668 0.274471 0.000569 2 17 1.846680 -0.101420 -0.000472 3 1 -0.385241 -0.154546 -0.874386 4 1 -0.381132 -0.153278 0.878501 5 1 -0.033141 1.352921 0.002102 6 8 -3.376774 -0.171722 0.000957 7 1 -4.147860 0.405996 -0.009259 ---------------------------------------------------------- Rotational constants (GHZ): 95.3664823 1.5780145 1.5672367 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 83.0152150788 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.614D-04 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.554687780 A.U. after 13 cycles Convg = 0.1403D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.12884445D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36426233 words. Actual scratch disk usage= 35973352 words. JobTyp=1 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2222348904D-01 E2= -0.7345026825D-01 alpha-beta T2 = 0.1298494225D+00 E2= -0.4710050943D+00 beta-beta T2 = 0.2222348904D-01 E2= -0.7345026825D-01 ANorm= 0.1083649575D+01 E2 = -0.6179056308D+00 EUMP2 = -0.57517259341077D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.64D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001011816 -0.002529035 -0.007578772 2 17 0.000118573 0.000018742 0.000477462 3 1 0.000061153 0.000598370 0.000847056 4 1 -0.000382274 0.000196764 0.000769625 5 1 -0.000010119 0.000361190 0.000622863 6 8 -0.000712821 0.001209694 0.004827667 7 1 -0.000086329 0.000144274 0.000034099 ------------------------------------------------------------------- Cartesian Forces: Max 0.007578772 RMS 0.002101952 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000477( 1) 3 H 1 -0.000238( 2) 2 -0.001673( 9) 4 H 1 -0.000256( 3) 2 -0.001490( 10) 3 0.000828( 16) 0 5 H 1 0.000097( 4) 2 -0.001419( 11) 3 0.000342( 17) 0 X 1 0.000000( 5) 2 0.000338( 12) 3 -0.000019( 18) 0 6 O 1 -0.005108( 6) 6 0.000329( 13) 2 -0.000483( 19) 0 X 7 0.000000( 7) 1 -0.000148( 14) 6 -0.000003( 20) 0 7 H 7 0.000039( 8) 8 -0.000115( 15) 1 0.000266( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005107875 RMS 0.001288235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 6 7 Trust test= 1.44D+00 RLast= 2.43D-01 DXMaxT set to 4.24D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.37026 hox 0.04596 0.04577 hcclh1 0.00660 -0.01323 0.26478 hcclh2 0.04199 -0.00465 -0.11381 0.26982 ocxcl -0.03285 -0.04281 0.03474 0.01421 0.41144 hoxc -0.06293 -0.00798 0.01584 -0.00216 0.12530 ccl 0.01957 0.00232 -0.00566 0.00331 -0.03505 ch1 -0.00265 -0.00002 0.00051 -0.00033 0.00463 ch2 -0.00265 0.00004 0.00052 -0.00032 0.00463 ch3 -0.00249 -0.00012 0.00055 -0.00046 0.00448 ho -0.00027 0.00025 0.00013 0.00001 0.00047 hccl1 0.12658 0.00731 -0.05487 0.05971 0.06622 hccl2 -0.12189 0.00451 -0.01547 -0.06493 -0.07425 hccl3 -0.08681 -0.02306 0.06173 -0.00810 0.15547 CO 0.00010 -0.00014 -0.00016 -0.00006 -0.00012 hoxc ccl ch1 ch2 ch3 hoxc 0.05204 ccl -0.01343 0.24338 ch1 0.00109 -0.00122 0.36000 ch2 0.00093 -0.00112 0.00088 0.35996 ch3 0.00089 0.00179 0.00006 0.00005 0.35634 ho -0.00062 0.00066 -0.00017 -0.00017 -0.00006 hccl1 -0.00868 0.04807 -0.00625 -0.00626 -0.00503 hccl2 -0.00805 0.04755 -0.00624 -0.00626 -0.00499 hccl3 0.06023 0.02017 -0.00358 -0.00363 -0.00240 CO 0.00025 0.00165 -0.00032 -0.00032 -0.00008 ho hccl1 hccl2 hccl3 CO ho 0.54645 hccl1 0.00025 0.35404 hccl2 0.00026 0.00399 0.35430 hccl3 0.00044 0.02134 0.02169 0.40162 CO 0.00006 0.00066 0.00068 0.00053 0.01026 Eigenvalues --- 0.00152 0.03788 0.12998 0.14107 0.19524 Eigenvalues --- 0.25162 0.34982 0.35704 0.35910 0.36367 Eigenvalues --- 0.42040 0.54645 0.58426 0.652121000.00000 RFO step: Lambda=-4.63626786D-05. Quartic linear search produced a step of 0.52998. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.74199 0.00033 0.02206 0.00168 0.02374 1.76573 hox 1.23321 -0.00011 -0.04156 -0.00218 -0.04374 1.18947 hcclh1 2.07215 0.00083 -0.00650 0.00539 -0.00111 2.07105 hcclh2 -2.10833 0.00034 -0.00453 0.00413 -0.00040 -2.10873 ocxcl 2.84734 -0.00048 -0.03788 -0.00350 -0.04138 2.80595 hoxc 3.84878 0.00027 0.11324 0.01563 0.12887 3.97764 ccl 3.38617 0.00048 -0.00131 0.00519 0.00388 3.39005 ch1 2.05269 -0.00024 0.00047 -0.00107 -0.00060 2.05209 ch2 2.05287 -0.00026 0.00057 -0.00116 -0.00059 2.05228 ch3 2.05224 0.00010 0.00019 0.00026 0.00045 2.05269 ho 1.82085 0.00004 0.00017 0.00013 0.00029 1.82114 hccl1 1.92693 -0.00167 0.00342 -0.00604 -0.00261 1.92432 hccl2 1.92422 -0.00149 0.00221 -0.00462 -0.00241 1.92181 hccl3 1.90010 -0.00142 0.00017 -0.00553 -0.00535 1.89475 CO 6.61404 -0.00511 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.001673 0.000450 NO RMS Force 0.000785 0.000300 NO Maximum Displacement 0.128866 0.001800 NO RMS Displacement 0.037286 0.001200 NO Predicted change in Energy=-3.622882D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.793935( 1) 3 3 H 1 1.085919( 2) 2 110.256( 9) 4 4 H 1 1.086021( 3) 2 110.112( 10) 3 118.662( 16) 0 5 5 H 1 1.086234( 4) 2 108.561( 11) 3 -120.821( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 3.500000( 6) 6 101.169( 13) 2 160.769( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963708( 8) 8 68.152( 15) 1 227.902( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.793935 3 1 1.018764 0.000000 -0.375954 4 1 -0.489140 -0.894836 -0.373431 5 1 -0.527596 0.884303 -0.345768 6 -1 -1.000000 0.000000 0.000000 7 8 0.677948 -1.130968 -3.242113 8 -1 -0.303113 -1.194767 -3.425004 9 1 0.442251 -0.720945 -4.081793 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.793935 0.000000 3 H 1.085919 2.397143 0.000000 4 H 1.086021 2.395300 1.753429 0.000000 5 H 1.086234 2.374590 1.781609 1.779770 0.000000 6 X 1.000000 2.053826 2.053472 1.095974 1.060525 7 O 3.500000 5.205812 3.100018 3.105993 3.728736 8 X 3.640055 5.362525 3.531506 3.071915 3.722180 9 H 4.168499 5.936289 3.819080 3.827489 4.180348 6 7 8 9 6 X 0.000000 7 O 3.821766 0.000000 8 X 3.693748 1.000000 0.000000 9 H 4.388722 0.963708 1.100657 0.000000 Interatomic angles: Cl2-C1-H3=110.2556 Cl2-C1-H4=110.1118 H3-C1-H4=107.6679 Cl2-C1-H5=108.5612 H3-C1-H5=110.2104 H4-C1-H5=110.0334 Cl2-C1-X6= 90. H3-C1-X6=159.7444 H4-C1-X6= 63.2308 H5-C1-X6= 60.9409 Cl2-C1-O7=157.868 H3-C1-O7= 59.8398 H4-C1-O7= 60.1637 H5-C1-O7= 93.5708 X6-C1-O7=101.1688 C1-O7-X8= 90. C1-O7-H9=128.4803 X8-O7-H9= 68.1517 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.094872 0.312226 0.000389 2 17 1.836985 -0.115846 -0.000370 3 1 -0.395405 -0.105971 -0.873659 4 1 -0.390707 -0.100530 0.879755 5 1 0.004809 1.394720 -0.000798 6 8 -3.368231 -0.194641 0.000731 7 1 -4.070821 0.464933 -0.007197 ---------------------------------------------------------- Rotational constants (GHZ): 85.1008863 1.5917833 1.5776714 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 83.0707688668 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.930D-04 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.554701824 A.U. after 12 cycles Convg = 0.6517D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.12785696D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36468056 words. Actual scratch disk usage= 36014720 words. JobTyp=1 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2223622485D-01 E2= -0.7345550205D-01 alpha-beta T2 = 0.1299116542D+00 E2= -0.4710361648D+00 beta-beta T2 = 0.2223622485D-01 E2= -0.7345550205D-01 ANorm= 0.1083690040D+01 E2 = -0.6179471689D+00 EUMP2 = -0.57517264899314D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000965084 -0.002404598 -0.005961952 2 17 0.000075220 0.000069487 0.000152773 3 1 0.000037634 0.000370156 0.000430455 4 1 -0.000175713 0.000115626 0.000374624 5 1 0.000050855 0.000244473 0.000310164 6 8 -0.000931814 0.001570145 0.004705771 7 1 -0.000021268 0.000034712 -0.000011835 ------------------------------------------------------------------- Cartesian Forces: Max 0.005961952 RMS 0.001805267 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000153( 1) 3 H 1 -0.000114( 2) 2 -0.000855( 9) 4 H 1 -0.000145( 3) 2 -0.000710( 10) 3 0.000404( 16) 0 5 H 1 0.000076( 4) 2 -0.000724( 11) 3 0.000329( 17) 0 X 1 0.000000( 5) 2 0.000146( 12) 3 -0.000020( 18) 0 6 O 1 -0.005051( 6) 6 0.000144( 13) 2 -0.000154( 19) 0 X 7 0.000000( 7) 1 -0.000027( 14) 6 -0.000001( 20) 0 7 H 7 0.000030( 8) 8 -0.000019( 15) 1 0.000047( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005051273 RMS 0.001148069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 6 7 8 Trust test= 1.53D+00 RLast= 1.44D-01 DXMaxT set to 4.33D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.36978 hox 0.04638 0.04593 hcclh1 0.00624 -0.01249 0.26489 hcclh2 0.04170 -0.00407 -0.11373 0.26987 ocxcl -0.03209 -0.04340 0.03537 0.01472 0.41025 hoxc -0.06410 -0.00852 0.01373 -0.00382 0.12694 ccl 0.01902 0.00281 -0.00550 0.00333 -0.03408 ch1 -0.00249 -0.00025 0.00048 -0.00034 0.00434 ch2 -0.00247 -0.00024 0.00048 -0.00033 0.00431 ch3 -0.00252 -0.00003 0.00054 -0.00047 0.00454 ho -0.00031 0.00030 0.00013 0.00001 0.00053 hccl1 0.12755 0.00559 -0.05503 0.05962 0.06454 hccl2 -0.12104 0.00302 -0.01560 -0.06500 -0.07572 hccl3 -0.08572 -0.02489 0.06158 -0.00816 0.15359 CO 0.00002 0.00001 -0.00015 -0.00005 0.00002 hoxc ccl ch1 ch2 ch3 hoxc 0.05383 ccl -0.01472 0.24265 ch1 0.00174 -0.00117 0.36000 ch2 0.00171 -0.00108 0.00088 0.35996 ch3 0.00064 0.00185 0.00006 0.00005 0.35634 ho -0.00075 0.00066 -0.00017 -0.00016 -0.00006 hccl1 -0.00379 0.04813 -0.00625 -0.00626 -0.00502 hccl2 -0.00380 0.04766 -0.00625 -0.00626 -0.00498 hccl3 0.06545 0.02085 -0.00367 -0.00371 -0.00243 CO -0.00018 0.00167 -0.00032 -0.00032 -0.00009 ho hccl1 hccl2 hccl3 CO ho 0.54645 hccl1 0.00026 0.35407 hccl2 0.00027 0.00400 0.35429 hccl3 0.00046 0.02118 0.02152 0.40111 CO 0.00006 0.00066 0.00068 0.00053 0.01026 Eigenvalues --- 0.00215 0.03789 0.12994 0.14106 0.19455 Eigenvalues --- 0.25155 0.34980 0.35704 0.35910 0.36365 Eigenvalues --- 0.42021 0.54645 0.58425 0.651761000.00000 RFO step: Lambda=-4.15097957D-06. Quartic linear search produced a step of 0.35038. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.76573 0.00014 0.00832 -0.00341 0.00490 1.77063 hox 1.18947 -0.00002 -0.01532 0.00698 -0.00834 1.18113 hcclh1 2.07105 0.00040 -0.00039 0.00236 0.00197 2.07302 hcclh2 -2.10873 0.00033 -0.00014 0.00242 0.00228 -2.10645 ocxcl 2.80595 -0.00015 -0.01450 0.00618 -0.00832 2.79764 hoxc 3.97764 0.00005 0.04515 -0.01743 0.02772 4.00536 ccl 3.39005 0.00015 0.00136 0.00081 0.00217 3.39221 ch1 2.05209 -0.00011 -0.00021 -0.00026 -0.00047 2.05162 ch2 2.05228 -0.00014 -0.00021 -0.00036 -0.00057 2.05171 ch3 2.05269 0.00008 0.00016 0.00007 0.00023 2.05291 ho 1.82114 0.00003 0.00010 0.00001 0.00012 1.82126 hccl1 1.92432 -0.00086 -0.00092 -0.00188 -0.00279 1.92153 hccl2 1.92181 -0.00071 -0.00084 -0.00080 -0.00164 1.92017 hccl3 1.89475 -0.00072 -0.00188 -0.00123 -0.00311 1.89164 CO 6.61404 -0.00505 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.000855 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.027722 0.001800 NO RMS Displacement 0.008024 0.001200 NO Predicted change in Energy=-5.704485D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.795081( 1) 3 3 H 1 1.085670( 2) 2 110.096( 9) 4 4 H 1 1.085720( 3) 2 110.018( 10) 3 118.775( 16) 0 5 5 H 1 1.086354( 4) 2 108.383( 11) 3 -120.691( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 3.500000( 6) 6 101.450( 13) 2 160.293( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963770( 8) 8 67.674( 15) 1 229.490( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.795081 3 1 1.019575 0.000000 -0.373023 4 1 -0.491061 -0.894158 -0.371655 5 1 -0.526183 0.886521 -0.342603 6 -1 -1.000000 0.000000 0.000000 7 8 0.694771 -1.156757 -3.229428 8 -1 -0.285328 -1.223696 -3.416307 9 1 0.450895 -0.734541 -4.060759 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.795081 0.000000 3 H 1.085670 2.395873 0.000000 4 H 1.085720 2.394871 1.755432 0.000000 5 H 1.086354 2.373285 1.782193 1.781263 0.000000 6 X 1.000000 2.054827 2.053735 1.093922 1.061979 7 O 3.500000 5.202546 3.098812 3.105161 3.741587 8 X 3.640055 5.360729 3.530125 3.069337 3.736133 9 H 4.151219 5.918929 3.802939 3.810806 4.172195 6 7 8 9 6 X 0.000000 7 O 3.826166 0.000000 8 X 3.698560 1.000000 0.000000 9 H 4.374290 0.963770 1.093899 0.000000 Interatomic angles: Cl2-C1-H3=110.0956 Cl2-C1-H4=110.0178 H3-C1-H4=107.887 Cl2-C1-H5=108.3831 H3-C1-H5=110.2741 H4-C1-H5=110.1846 Cl2-C1-X6= 90. H3-C1-X6=159.9044 H4-C1-X6= 63.1093 H5-C1-X6= 61.0297 Cl2-C1-O7=157.3231 H3-C1-O7= 59.7717 H4-C1-O7= 60.1153 H5-C1-O7= 94.2935 X6-C1-O7=101.4496 C1-O7-X8= 90. C1-O7-H9=126.9329 X8-O7-H9= 67.6736 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.094398 0.319902 0.000665 2 17 1.835035 -0.118843 -0.000390 3 1 -0.395806 -0.096596 -0.873926 4 1 -0.391352 -0.088746 0.881483 5 1 0.014154 1.403282 -0.003002 6 8 -3.366890 -0.199216 0.000580 7 1 -4.053852 0.476717 -0.006543 ---------------------------------------------------------- Rotational constants (GHZ): 83.0913695 1.5944177 1.5795848 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 83.0712216007 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.002D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.554733411 A.U. after 10 cycles Convg = 0.8984D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.12777699D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36468056 words. Actual scratch disk usage= 36014720 words. JobTyp=1 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2223651955D-01 E2= -0.7344868543D-01 alpha-beta T2 = 0.1299221320D+00 E2= -0.4710252288D+00 beta-beta T2 = 0.2223651955D-01 E2= -0.7344868543D-01 ANorm= 0.1083695147D+01 E2 = -0.6179225997D+00 EUMP2 = -0.57517265601084D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.36D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000945183 -0.001971198 -0.004945681 2 17 0.000031819 0.000038425 0.000041825 3 1 0.000009206 0.000150631 0.000095202 4 1 -0.000054733 0.000049487 0.000083939 5 1 0.000054233 0.000078605 0.000084153 6 8 -0.000987603 0.001657910 0.004646520 7 1 0.000001895 -0.000003860 -0.000005958 ------------------------------------------------------------------- Cartesian Forces: Max 0.004945681 RMS 0.001612714 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000042( 1) 3 H 1 -0.000024( 2) 2 -0.000190( 9) 4 H 1 -0.000045( 3) 2 -0.000150( 10) 3 0.000138( 16) 0 5 H 1 0.000011( 4) 2 -0.000190( 11) 3 0.000169( 17) 0 X 1 0.000000( 5) 2 0.000083( 12) 3 -0.000017( 18) 0 6 O 1 -0.005024( 6) 6 0.000084( 13) 2 -0.000061( 19) 0 X 7 0.000000( 7) 1 0.000005( 14) 6 -0.000001( 20) 0 7 H 7 0.000003( 8) 8 0.000003( 15) 1 -0.000011( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005024153 RMS 0.001099933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 6 7 8 9 Trust test= 1.23D+00 RLast= 3.11D-02 DXMaxT set to 4.33D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.36916 hox 0.04687 0.04615 hcclh1 0.00558 -0.01156 0.26449 hcclh2 0.04096 -0.00304 -0.11416 0.26939 ocxcl -0.03131 -0.04377 0.03642 0.01588 0.40937 hoxc -0.06571 -0.00925 0.01069 -0.00717 0.12818 ccl 0.01837 0.00309 -0.00586 0.00290 -0.03305 ch1 -0.00231 -0.00044 0.00058 -0.00023 0.00405 ch2 -0.00221 -0.00054 0.00061 -0.00018 0.00389 ch3 -0.00257 0.00006 0.00050 -0.00051 0.00460 ho -0.00034 0.00033 0.00011 -0.00001 0.00057 hccl1 0.12867 0.00409 -0.05437 0.06034 0.06275 hccl2 -0.12015 0.00179 -0.01512 -0.06448 -0.07717 hccl3 -0.08453 -0.02642 0.06229 -0.00737 0.15170 CO -0.00004 0.00011 -0.00018 -0.00008 0.00012 hoxc ccl ch1 ch2 ch3 hoxc 0.05625 ccl -0.01559 0.24162 ch1 0.00235 -0.00099 0.35996 ch2 0.00271 -0.00087 0.00084 0.35991 ch3 0.00034 0.00186 0.00006 0.00005 0.35633 ho -0.00085 0.00063 -0.00016 -0.00016 -0.00006 hccl1 0.00119 0.04908 -0.00645 -0.00651 -0.00498 hccl2 0.00030 0.04848 -0.00642 -0.00646 -0.00496 hccl3 0.07051 0.02236 -0.00395 -0.00405 -0.00242 CO -0.00052 0.00164 -0.00031 -0.00031 -0.00009 ho hccl1 hccl2 hccl3 CO ho 0.54645 hccl1 0.00030 0.35289 hccl2 0.00030 0.00309 0.35359 hccl3 0.00051 0.01979 0.02042 0.39937 CO 0.00006 0.00070 0.00070 0.00057 0.01026 Eigenvalues --- 0.00287 0.03785 0.12939 0.14088 0.19250 Eigenvalues --- 0.25130 0.34962 0.35700 0.35910 0.36358 Eigenvalues --- 0.41909 0.54645 0.58424 0.651051000.00000 RFO step: Lambda=-1.63816019D-07. Quartic linear search produced a step of 0.31856. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.77063 0.00008 0.00156 -0.00035 0.00121 1.77184 hox 1.18113 0.00000 -0.00266 0.00100 -0.00166 1.17947 hcclh1 2.07302 0.00014 0.00063 0.00056 0.00119 2.07421 hcclh2 -2.10645 0.00017 0.00073 0.00069 0.00142 -2.10503 ocxcl 2.79764 -0.00006 -0.00265 0.00081 -0.00184 2.79580 hoxc 4.00536 -0.00001 0.00883 -0.00269 0.00614 4.01150 ccl 3.39221 0.00004 0.00069 -0.00008 0.00061 3.39282 ch1 2.05162 -0.00002 -0.00015 0.00003 -0.00012 2.05149 ch2 2.05171 -0.00004 -0.00018 -0.00002 -0.00020 2.05151 ch3 2.05291 0.00001 0.00007 -0.00003 0.00004 2.05295 ho 1.82126 0.00000 0.00004 -0.00002 0.00002 1.82128 hccl1 1.92153 -0.00019 -0.00089 0.00002 -0.00087 1.92066 hccl2 1.92017 -0.00015 -0.00052 0.00029 -0.00023 1.91995 hccl3 1.89164 -0.00019 -0.00099 0.00002 -0.00097 1.89068 CO 6.61404 -0.00502 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.006137 0.001800 NO RMS Displacement 0.001841 0.001200 NO Predicted change in Energy=-5.152397D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.795402( 1) 3 3 H 1 1.085604( 2) 2 110.046( 9) 4 4 H 1 1.085614( 3) 2 110.005( 10) 3 118.843( 16) 0 5 5 H 1 1.086376( 4) 2 108.328( 11) 3 -120.610( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 3.500000( 6) 6 101.519( 13) 2 160.187( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963781( 8) 8 67.578( 15) 1 229.842( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.795402 3 1 1.019837 0.000000 -0.372114 4 1 -0.492118 -0.893560 -0.371387 5 1 -0.525106 0.887567 -0.341614 6 -1 -1.000000 0.000000 0.000000 7 8 0.698929 -1.162414 -3.226498 8 -1 -0.280929 -1.230100 -3.414372 9 1 0.453465 -0.737516 -4.056006 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.795402 0.000000 3 H 1.085604 2.395453 0.000000 4 H 1.085614 2.394912 1.756262 0.000000 5 H 1.086376 2.372836 1.782008 1.781681 0.000000 6 X 1.000000 2.055108 2.053828 1.092850 1.063015 7 O 3.500000 5.201845 3.098661 3.105244 3.744762 8 X 3.640055 5.360393 3.529939 3.068814 3.739783 9 H 4.147378 5.915111 3.799443 3.807216 4.170755 6 7 8 9 6 X 0.000000 7 O 3.827252 0.000000 8 X 3.699749 1.000000 0.000000 9 H 4.371232 0.963781 1.092551 0.000000 Interatomic angles: Cl2-C1-H3=110.0458 Cl2-C1-H4=110.0048 H3-C1-H4=107.974 Cl2-C1-H5=108.3278 H3-C1-H5=110.2604 H4-C1-H5=110.2295 Cl2-C1-X6= 90. H3-C1-X6=159.9542 H4-C1-X6= 63.0438 H5-C1-X6= 61.0952 Cl2-C1-O7=157.199 H3-C1-O7= 59.7627 H4-C1-O7= 60.1186 H5-C1-O7= 94.4726 X6-C1-O7=101.5191 C1-O7-X8= 90. C1-O7-H9=126.5942 X8-O7-H9= 67.5785 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.094253 0.321645 0.000889 2 17 1.834602 -0.119550 -0.000428 3 1 -0.395778 -0.094447 -0.873910 4 1 -0.391425 -0.085475 0.882324 5 1 0.016526 1.405225 -0.004116 6 8 -3.366618 -0.200252 0.000513 7 1 -4.050125 0.479191 -0.006470 ---------------------------------------------------------- Rotational constants (GHZ): 82.6340643 1.5949853 1.5799902 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 83.0702492483 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.004D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.554742610 A.U. after 9 cycles Convg = 0.8451D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.12777140D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36468056 words. Actual scratch disk usage= 36014720 words. JobTyp=1 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2223634562D-01 E2= -0.7344644961D-01 alpha-beta T2 = 0.1299239655D+00 E2= -0.4710210604D+00 beta-beta T2 = 0.2223634562D-01 E2= -0.7344644961D-01 ANorm= 0.1083695832D+01 E2 = -0.6179139597D+00 EUMP2 = -0.57517265657015D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.99D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000971646 -0.001759930 -0.004662311 2 17 0.000012397 0.000012422 0.000007703 3 1 -0.000000963 0.000038313 0.000000050 4 1 -0.000008452 0.000013661 0.000008027 5 1 0.000019654 0.000029984 0.000019550 6 8 -0.001000751 0.001676990 0.004634954 7 1 0.000006469 -0.000011440 -0.000007973 ------------------------------------------------------------------- Cartesian Forces: Max 0.004662311 RMS 0.001559598 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000008( 1) 3 H 1 -0.000001( 2) 2 0.000001( 9) 4 H 1 -0.000010( 3) 2 -0.000010( 10) 3 0.000027( 16) 0 5 H 1 0.000009( 4) 2 -0.000048( 11) 3 0.000063( 17) 0 X 1 0.000000( 5) 2 0.000063( 12) 3 -0.000016( 18) 0 6 O 1 -0.005017( 6) 6 0.000064( 13) 2 -0.000033( 19) 0 X 7 0.000000( 7) 1 0.000013( 14) 6 0.000000( 20) 0 7 H 7 0.000000( 8) 8 0.000008( 15) 1 -0.000025( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005017125 RMS 0.001095209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 6 7 8 9 10 Trust test= 1.09D+00 RLast= 7.13D-03 DXMaxT set to 4.33D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.36724 hox 0.04803 0.04661 hcclh1 0.00392 -0.01102 0.26270 hcclh2 0.03865 -0.00182 -0.11651 0.26632 ocxcl -0.02934 -0.04419 0.03796 0.01827 0.40786 hoxc -0.07028 -0.01094 0.00811 -0.01224 0.13012 ccl 0.01720 0.00303 -0.00693 0.00147 -0.03184 ch1 -0.00207 -0.00047 0.00085 0.00012 0.00381 ch2 -0.00176 -0.00077 0.00112 0.00045 0.00338 ch3 -0.00272 0.00025 0.00033 -0.00071 0.00480 ho -0.00037 0.00033 0.00007 -0.00007 0.00061 hccl1 0.12998 0.00390 -0.05255 0.06258 0.06157 hccl2 -0.11931 0.00136 -0.01379 -0.06296 -0.07815 hccl3 -0.08247 -0.02749 0.06474 -0.00434 0.14943 CO -0.00007 0.00014 -0.00025 -0.00015 0.00016 hoxc ccl ch1 ch2 ch3 hoxc 0.06242 ccl -0.01560 0.24035 ch1 0.00257 -0.00072 0.35990 ch2 0.00371 -0.00045 0.00075 0.35976 ch3 -0.00042 0.00179 0.00008 0.00008 0.35632 ho -0.00089 0.00059 -0.00015 -0.00014 -0.00006 hccl1 0.00294 0.05076 -0.00681 -0.00707 -0.00487 hccl2 0.00269 0.04991 -0.00669 -0.00685 -0.00493 hccl3 0.07547 0.02489 -0.00445 -0.00480 -0.00231 CO -0.00069 0.00155 -0.00030 -0.00030 -0.00009 ho hccl1 hccl2 hccl3 CO ho 0.54645 hccl1 0.00035 0.35078 hccl2 0.00034 0.00152 0.35252 hccl3 0.00058 0.01707 0.01854 0.39581 CO 0.00005 0.00077 0.00074 0.00065 0.01026 Eigenvalues --- 0.00462 0.03776 0.12628 0.14006 0.18937 Eigenvalues --- 0.25069 0.34933 0.35692 0.35909 0.36344 Eigenvalues --- 0.41722 0.54645 0.58423 0.649571000.00000 RFO step: Lambda=-3.44058564D-08. Quartic linear search produced a step of 0.18097. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.77184 0.00006 0.00022 -0.00005 0.00017 1.77201 hox 1.17947 0.00001 -0.00030 0.00032 0.00002 1.17948 hcclh1 2.07421 0.00003 0.00022 0.00012 0.00033 2.07454 hcclh2 -2.10503 0.00006 0.00026 0.00017 0.00043 -2.10461 ocxcl 2.79580 -0.00003 -0.00033 0.00030 -0.00003 2.79576 hoxc 4.01150 -0.00002 0.00111 -0.00111 0.00000 4.01150 ccl 3.39282 0.00001 0.00011 -0.00007 0.00004 3.39286 ch1 2.05149 0.00000 -0.00002 0.00002 0.00000 2.05149 ch2 2.05151 -0.00001 -0.00004 0.00000 -0.00003 2.05148 ch3 2.05295 0.00001 0.00001 0.00002 0.00003 2.05298 ho 1.82128 0.00000 0.00000 0.00000 0.00000 1.82128 hccl1 1.92066 0.00000 -0.00016 0.00007 -0.00009 1.92057 hccl2 1.91995 -0.00001 -0.00004 0.00014 0.00010 1.92005 hccl3 1.89068 -0.00005 -0.00017 0.00003 -0.00014 1.89053 CO 6.61404 -0.00502 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000428 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-3.055689D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! ocx 101.5191 -DE/DX = 0.0001 ! ! hox 67.5785 -DE/DX = 0. ! ! hcclh1 118.8433 -DE/DX = 0. ! ! hcclh2 -120.6096 -DE/DX = 0.0001 ! ! ocxcl 160.1874 -DE/DX = 0. ! ! hoxc 229.8421 -DE/DX = 0. ! ! ccl 1.7954 -DE/DX = 0. ! ! ch1 1.0856 -DE/DX = 0. ! ! ch2 1.0856 -DE/DX = 0. ! ! ch3 1.0864 -DE/DX = 0. ! ! ho 0.9638 -DE/DX = 0. ! ! hccl1 110.0458 -DE/DX = 0. ! ! hccl2 110.0048 -DE/DX = 0. ! ! hccl3 108.3278 -DE/DX = 0. ! ! CO 3.5 -DE/DX = -0.005 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.795402( 1) 3 3 H 1 1.085604( 2) 2 110.046( 9) 4 4 H 1 1.085614( 3) 2 110.005( 10) 3 118.843( 16) 0 5 5 H 1 1.086376( 4) 2 108.328( 11) 3 -120.610( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 3.500000( 6) 6 101.519( 13) 2 160.187( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963781( 8) 8 67.578( 15) 1 229.842( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.795402 3 1 1.019837 0.000000 -0.372114 4 1 -0.492118 -0.893560 -0.371387 5 1 -0.525106 0.887567 -0.341614 6 -1 -1.000000 0.000000 0.000000 7 8 0.698929 -1.162414 -3.226498 8 -1 -0.280929 -1.230100 -3.414372 9 1 0.453465 -0.737516 -4.056006 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.795402 0.000000 3 H 1.085604 2.395453 0.000000 4 H 1.085614 2.394912 1.756262 0.000000 5 H 1.086376 2.372836 1.782008 1.781681 0.000000 6 X 1.000000 2.055108 2.053828 1.092850 1.063015 7 O 3.500000 5.201845 3.098661 3.105244 3.744762 8 X 3.640055 5.360393 3.529939 3.068814 3.739783 9 H 4.147378 5.915111 3.799443 3.807216 4.170755 6 7 8 9 6 X 0.000000 7 O 3.827252 0.000000 8 X 3.699749 1.000000 0.000000 9 H 4.371232 0.963781 1.092551 0.000000 Interatomic angles: Cl2-C1-H3=110.0458 Cl2-C1-H4=110.0048 H3-C1-H4=107.974 Cl2-C1-H5=108.3278 H3-C1-H5=110.2604 H4-C1-H5=110.2295 Cl2-C1-X6= 90. H3-C1-X6=159.9542 H4-C1-X6= 63.0438 H5-C1-X6= 61.0952 Cl2-C1-O7=157.199 H3-C1-O7= 59.7627 H4-C1-O7= 60.1186 H5-C1-O7= 94.4726 X6-C1-O7=101.5191 C1-O7-X8= 90. C1-O7-H9=126.5942 X8-O7-H9= 67.5785 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.094253 0.321645 0.000889 2 17 1.834602 -0.119550 -0.000428 3 1 -0.395778 -0.094447 -0.873910 4 1 -0.391425 -0.085475 0.882324 5 1 0.016526 1.405225 -0.004116 6 8 -3.366618 -0.200252 0.000513 7 1 -4.050125 0.479191 -0.006470 ---------------------------------------------------------- Rotational constants (GHZ): 82.6340643 1.5949853 1.5799902 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 83.0702492483 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.70259 -20.19955 -11.14882 -10.42926 -7.89751 Alpha occ. eigenvalues -- -7.89494 -7.89493 -1.00079 -0.91902 -0.77688 Alpha occ. eigenvalues -- -0.47737 -0.46971 -0.41707 -0.31563 -0.31389 Alpha occ. eigenvalues -- -0.26775 -0.12552 -0.12526 Alpha virt. eigenvalues -- 0.17711 0.20901 0.22160 0.23236 0.26087 Alpha virt. eigenvalues -- 0.26657 0.29402 0.35182 0.37735 0.39389 Alpha virt. eigenvalues -- 0.41287 0.43987 0.45541 0.49186 0.49844 Alpha virt. eigenvalues -- 0.52303 0.59796 0.66140 0.66999 0.67946 Alpha virt. eigenvalues -- 0.72686 0.72843 0.83339 0.92872 0.93898 Alpha virt. eigenvalues -- 0.96954 0.98807 1.16922 1.19628 1.20819 Alpha virt. eigenvalues -- 1.27820 1.28112 1.28174 1.51288 1.53182 Alpha virt. eigenvalues -- 1.53993 1.56353 1.59352 1.60622 1.83928 Alpha virt. eigenvalues -- 1.89087 1.91598 1.93535 1.93734 1.96328 Alpha virt. eigenvalues -- 2.12282 2.12531 2.15273 2.41533 2.56553 Alpha virt. eigenvalues -- 2.58074 2.66463 2.80212 2.80781 2.87537 Alpha virt. eigenvalues -- 2.90207 2.92460 2.94122 3.00046 3.00984 Alpha virt. eigenvalues -- 3.07377 3.29058 3.57016 3.57243 3.75375 Alpha virt. eigenvalues -- 3.87763 3.87773 4.24487 4.27374 4.59079 Alpha virt. eigenvalues -- 5.86369 5.88434 6.38436 10.55063 25.15906 Alpha virt. eigenvalues -- 26.83602 26.83814 27.30622 51.88443 219.40526 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271259 0.055726 0.400544 0.400604 0.396512 0.013025 2 Cl 0.055726 17.124854 -0.039195 -0.039408 -0.056575 0.005598 3 H 0.400544 -0.039195 0.470051 -0.014376 -0.021896 -0.007240 4 H 0.400604 -0.039408 -0.014376 0.471170 -0.022014 -0.007119 5 H 0.396512 -0.056575 -0.021896 -0.022014 0.566283 -0.001711 6 O 0.013025 0.005598 -0.007240 -0.007119 -0.001711 8.920406 7 H 0.001653 0.000656 -0.000119 -0.000118 0.000089 0.177900 7 1 C 0.001653 2 Cl 0.000656 3 H -0.000119 4 H -0.000118 5 H 0.000089 6 O 0.177900 7 H 0.690909 Total atomic charges: 1 1 C -0.539323 2 Cl -0.051654 3 H 0.212231 4 H 0.211263 5 H 0.139312 6 O -1.100859 7 H 0.129031 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.023483 2 Cl -0.051654 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 O -0.971828 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 710.2912 Charge= -1.0000 electrons Dipole moment (Debye): X= 11.6655 Y= 2.3435 Z= -0.0099 Tot= 11.8985 Quadrupole moment (Debye-Ang): XX= -81.3573 YY= -29.3566 ZZ= -30.0052 XY= -7.0524 XZ= 0.0541 YZ= -0.0084 Octapole moment (Debye-Ang**2): XXX= 152.7414 YYY= 2.9683 ZZZ= 0.0098 XYY= 5.4000 XXY= 27.9397 XXZ= -0.2278 XZZ= 6.5842 YZZ= 0.0626 YYZ= -0.0115 XYZ= 0.0291 Hexadecapole moment (Debye-Ang**3): XXXX= -1352.8100 YYYY= -48.8612 ZZZZ= -42.5588 XXXY= -119.1535 XXXZ= 0.9400 YYYX= -6.2899 YYYZ= -0.0240 ZZZX= 0.0383 ZZZY= -0.0057 XXYY= -166.7785 XXZZ= -172.9314 YYZZ= -16.1398 XXYZ= -0.1125 YYXZ= 0.0105 ZZXY= -2.1992 N-N= 8.307024924829D+01 E-N=-1.538975194552D+03 KE= 5.744781732076D+02 1\1\GINC-SHIVA\POpt\RMP2-FU\6-311+G(d,p)\C1H4Cl1O1(1-)\GLASER\28-Feb-1 998\1\\# MP2(FULL)/6-311+G** OPT=(Z-MATRIX) OPTCYC=100\\MP2(full)/6-31 1+G**, SN2(MeCl by hydroxide)\\-1,1\C\Cl,1,ccl\H,1,ch1,2,hccl1\H,1,ch2 ,2,hccl2,3,hcclh1,0\H,1,ch3,2,hccl3,3,hcclh2,0\X,1,1.,2,90.,3,180.,0\O ,1,CO,6,ocx,2,ocxcl,0\X,7,1.,1,90.,6,0.,0\H,7,ho,8,hox,1,hoxc,0\\ocx=1 01.51906785\hox=67.578482\hcclh1=118.84327869\hcclh2=-120.60955326\ocx cl=160.18736965\hoxc=229.84207934\ccl=1.79540243\ch1=1.08560375\ch2=1. 0856137\ch3=1.08637562\ho=0.96378139\hccl1=110.04580865\hccl2=110.0047 7535\hccl3=108.32779744\CO=3.5\\Version=SGI-G94RevC.3\HF=-574.5547426\ MP2=-575.1726566\RMSD=8.451e-09\RMSF=1.560e-03\Dipole=-1.0162401,1.699 0895,4.316638\PG=C01 [X(C1H4Cl1O1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 1 hours 3 minutes 12.9 seconds. File lengths (MBytes): RWF= 288 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94