Entering Gaussian System, Link 0=g94 Input=path1_40.com Output=path1_40.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-1460.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 1462. 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 25-Feb-1998 *************************************** %chk=/itchy-tmp/path1_40 %mem=16000000 %rwf=/itchy-tmp/path1_40 %d2e=/itchy-tmp/path1_40 %int=/itchy-tmp/path1_40 Default route: MaxDisk=1800000000 ---------------------------------- # MP2(full)/6-311+G** opt=z-matrix ---------------------------------- 1/10=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; 1/10=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//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 90. hox 30. hcclh1 120. hcclh2 -120. ocxcl 175. hoxc 150. ccl 1.8 ch1 1.05 ch2 1.05 ch3 1.05 ho 1. hccl1 110. hccl2 110. hccl3 110. Constants: CO 4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! ocx 90. estimate D2E/DX2 ! ! hox 30. estimate D2E/DX2 ! ! hcclh1 120. estimate D2E/DX2 ! ! hcclh2 -120. estimate D2E/DX2 ! ! ocxcl 175. estimate D2E/DX2 ! ! hoxc 150. estimate D2E/DX2 ! ! ccl 1.8 estimate D2E/DX2 ! ! ch1 1.05 estimate D2E/DX2 ! ! ch2 1.05 estimate D2E/DX2 ! ! ch3 1.05 estimate D2E/DX2 ! ! ho 1. estimate D2E/DX2 ! ! hccl1 110. estimate D2E/DX2 ! ! hccl2 110. estimate D2E/DX2 ! ! hccl3 110. estimate D2E/DX2 ! ! CO 4. Frozen ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 25 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 1.800000( 1) 3 3 H 1 1.050000( 2) 2 110.000( 9) 4 4 H 1 1.050000( 3) 2 110.000( 10) 3 120.000( 16) 0 5 5 H 1 1.050000( 4) 2 110.000( 11) 3 -120.000( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 4.000000( 6) 6 90.000( 13) 2 175.000( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 1.000000( 8) 8 30.000( 15) 1 150.000( 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 1.800000 3 1 0.986677 0.000000 -0.359121 4 1 -0.493339 -0.854488 -0.359121 5 1 -0.493339 0.854488 -0.359121 6 -1 -1.000000 0.000000 0.000000 7 8 0.000000 -0.348623 -3.984779 8 -1 -1.000000 -0.348623 -3.984779 9 1 -0.866025 -0.635411 -4.394355 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.800000 0.000000 3 H 1.050000 2.373886 0.000000 4 H 1.050000 2.373886 1.708975 0.000000 5 H 1.050000 2.373886 1.708975 1.708975 0.000000 6 X 1.000000 2.059126 2.018875 1.056325 1.056325 7 O 4.000000 5.795274 3.773654 3.693870 3.851785 8 X 4.123106 5.880919 4.148954 3.695673 3.853515 9 H 4.523727 6.286794 4.485462 4.058325 4.317616 6 7 8 9 6 X 0.000000 7 O 4.123106 0.000000 8 X 4.000000 1.000000 0.000000 9 H 4.442077 1.000000 0.517638 0.000000 Interatomic angles: Cl2-C1-H3=110. Cl2-C1-H4=110. H3-C1-H4=108.9373 Cl2-C1-H5=110. H3-C1-H5=108.9373 H4-C1-H5=108.9373 Cl2-C1-X6= 90. H3-C1-X6=160. H4-C1-X6= 61.9757 H5-C1-X6= 61.9757 Cl2-C1-O7=175. H3-C1-O7= 70.0793 H4-C1-O7= 65.6917 H5-C1-O7= 74.3481 X6-C1-O7= 90. C1-O7-X8= 90. C1-O7-H9=115.6589 X8-O7-H9= 30. 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 0.199354 0.049799 0.071808 2 17 1.995070 -0.023499 -0.028352 3 1 -0.140785 0.986766 -0.258190 4 1 -0.224766 -0.698246 -0.530729 5 1 -0.111187 -0.095252 1.064292 6 8 -3.799111 0.089054 -0.031839 7 1 -4.242682 -0.805016 0.030471 ---------------------------------------------------------- Rotational constants (GHZ): 130.5271732 1.2967768 1.2945308 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 80.2286514077 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.769D-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) = -574.546975800 A.U. after 14 cycles Convg = 0.5134D-08 -V/T = 2.0000 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 0.12899108D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36017385 words. Actual scratch disk usage= 35569308 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 = 0.2223801152D-01 E2= -0.7337876022D-01 alpha-beta T2 = 0.1297997852D+00 E2= -0.4709254055D+00 beta-beta T2 = 0.2223801152D-01 E2= -0.7337876022D-01 ANorm= 0.1083640073D+01 E2 = -0.6176829259D+00 EUMP2 = -0.57516465872630D+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= 5.41D-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 -0.000275913 -0.000431354 0.021381492 2 17 0.000005949 0.000280191 -0.005216804 3 1 0.027298718 -0.000357089 -0.006547636 4 1 -0.013263411 -0.023547031 -0.006777515 5 1 -0.013796809 0.023717497 -0.006246705 6 8 -0.027480873 -0.008808063 -0.009795288 7 1 0.027512339 0.009145848 0.013202457 ------------------------------------------------------------------- Cartesian Forces: Max 0.027512339 RMS 0.015094559 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.005217( 1) 3 H 1 0.027892( 2) 2 -0.006318( 9) 4 H 1 0.027712( 3) 2 -0.005703( 10) 3 -0.000535( 16) 0 5 H 1 0.027920( 4) 2 -0.006973( 11) 3 -0.000167( 17) 0 X 1 0.000000( 5) 2 -0.000075( 12) 3 0.000037( 18) 0 6 O 1 -0.003424( 6) 6 -0.000078( 13) 2 0.000223( 19) 0 X 7 0.000000( 7) 1 -0.000316( 14) 6 0.000030( 20) 0 7 H 7 -0.031857( 8) 8 -0.000289( 15) 1 -0.000076( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.031856716 RMS 0.012911560 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.71718 -20.20192 -11.15601 -10.44363 -7.91188 Alpha occ. eigenvalues -- -7.90927 -7.90927 -1.01633 -0.90605 -0.80797 Alpha occ. eigenvalues -- -0.50050 -0.49998 -0.43452 -0.33128 -0.33112 Alpha occ. eigenvalues -- -0.25574 -0.12219 -0.12206 Alpha virt. eigenvalues -- 0.16901 0.20575 0.21271 0.21453 0.25362 Alpha virt. eigenvalues -- 0.25652 0.29277 0.33498 0.37449 0.39156 Alpha virt. eigenvalues -- 0.39425 0.42868 0.45734 0.48961 0.49380 Alpha virt. eigenvalues -- 0.50612 0.60444 0.64237 0.64373 0.66994 Alpha virt. eigenvalues -- 0.71593 0.71616 0.82136 0.92905 0.93414 Alpha virt. eigenvalues -- 0.95688 0.97354 1.16407 1.18214 1.18248 Alpha virt. eigenvalues -- 1.26758 1.26765 1.27277 1.50835 1.51111 Alpha virt. eigenvalues -- 1.51471 1.55485 1.58928 1.61074 1.85398 Alpha virt. eigenvalues -- 1.90746 1.91509 1.91822 1.92084 1.95575 Alpha virt. eigenvalues -- 2.10738 2.11770 2.11917 2.44234 2.57841 Alpha virt. eigenvalues -- 2.57915 2.60074 2.80039 2.80061 2.86062 Alpha virt. eigenvalues -- 2.88651 2.88766 2.93101 3.04908 3.05159 Alpha virt. eigenvalues -- 3.08440 3.26257 3.57245 3.57365 3.75764 Alpha virt. eigenvalues -- 3.84447 3.84451 4.32413 4.32494 4.54838 Alpha virt. eigenvalues -- 5.86007 5.88251 6.30950 10.54117 25.24287 Alpha virt. eigenvalues -- 26.82272 26.82277 27.30788 51.86426 219.39631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.163779 0.123875 0.402767 0.402441 0.402379 0.018161 2 Cl 0.123875 17.036261 -0.042863 -0.042127 -0.045108 0.000543 3 H 0.402767 -0.042863 0.505119 -0.018693 -0.020808 -0.000769 4 H 0.402441 -0.042127 -0.018693 0.498732 -0.019984 -0.002212 5 H 0.402379 -0.045108 -0.020808 -0.019984 0.516816 -0.001578 6 O 0.018161 0.000543 -0.000769 -0.002212 -0.001578 8.909525 7 H 0.000239 -0.000020 0.000005 0.000031 -0.000004 0.170465 7 1 C 0.000239 2 Cl -0.000020 3 H 0.000005 4 H 0.000031 5 H -0.000004 6 O 0.170465 7 H 0.716286 Total atomic charges: 1 1 C -0.513642 2 Cl -0.030561 3 H 0.175241 4 H 0.181811 5 H 0.168287 6 O -1.094134 7 H 0.112999 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.011696 2 Cl -0.030561 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 O -0.981136 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 849.9861 Charge= -1.0000 electrons Dipole moment (Debye): X= 14.2608 Y= -1.4002 Z= 0.3544 Tot= 14.3338 Quadrupole moment (Debye-Ang): XX= -99.4638 YY= -28.2268 ZZ= -29.9855 XY= 6.8066 XZ= -0.8541 YZ= -0.0687 Octapole moment (Debye-Ang**2): XXX= 249.8889 YYY= -0.6611 ZZZ= 1.1605 XYY= 1.5794 XXY= -29.8344 XXZ= 3.5007 XZZ= 8.4103 YZZ= -0.6552 YYZ= -0.5527 XYZ= 0.2571 Hexadecapole moment (Debye-Ang**3): XXXX= -2023.5101 YYYY= -41.4213 ZZZZ= -41.9831 XXXY= 130.4239 XXXZ= -16.6241 YYYX= 6.0606 YYYZ= -0.2007 ZZZX= -1.1000 ZZZY= -0.1036 XXYY= -184.9809 XXZZ= -211.3184 YYZZ= -14.2451 XXYZ= -1.0492 YYXZ= -0.0612 ZZXY= 1.8350 N-N= 8.022865140771D+01 E-N=-1.532958958461D+03 KE= 5.745614863158D+02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 25 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 0.61057 hox -0.01599 0.11425 hcclh1 -0.03247 0.00146 0.25657 hcclh2 0.04191 0.00138 -0.10680 0.25485 ocxcl -0.00186 -0.00001 0.03120 0.01313 0.55860 hoxc 0.01199 0.03431 -0.00109 -0.00103 0.00001 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 0.15850 -0.00014 -0.06515 0.06549 0.00968 hccl2 -0.08456 0.00007 -0.00440 -0.06540 -0.13523 hccl3 -0.07611 0.00007 0.06540 -0.00469 0.14044 CO 0.00000 0.00000 0.00000 0.00000 0.00000 hoxc ccl ch1 ch2 ch3 hoxc 0.01427 ccl 0.00000 0.26117 ch1 0.00000 0.00000 0.39877 ch2 0.00000 0.00000 0.00000 0.39877 ch3 0.00000 0.00000 0.00000 0.00000 0.39877 ho 0.00000 0.00000 0.00000 0.00000 0.00000 hccl1 0.00010 0.00000 0.00000 0.00000 0.00000 hccl2 -0.00006 0.00000 0.00000 0.00000 0.00000 hccl3 -0.00005 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 0.47688 hccl1 0.00000 0.40370 hccl2 0.00000 0.04281 0.40439 hccl3 0.00000 0.04277 0.04277 0.40433 CO 0.00000 0.00000 0.00000 0.00000 0.00639 Eigenvalues --- 0.00307 0.12402 0.12900 0.21156 0.25556 Eigenvalues --- 0.26117 0.37733 0.39877 0.39877 0.39877 Eigenvalues --- 0.47688 0.48963 0.68623 0.745121000.00000 RFO step: Lambda=-8.15556972D-03. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.57080 -0.00008 0.00000 -0.00020 -0.00020 1.57059 hox 0.52360 -0.00029 0.00000 -0.00239 -0.00239 0.52121 hcclh1 2.09440 -0.00054 0.00000 -0.00251 -0.00251 2.09188 hcclh2 -2.09440 -0.00017 0.00000 -0.00141 -0.00141 -2.09581 ocxcl 3.05433 0.00022 0.00000 0.00191 0.00191 3.05624 hoxc 2.61799 -0.00008 0.00000 0.00017 0.00017 2.61816 ccl 3.40151 -0.00522 0.00000 -0.01937 -0.01937 3.38214 ch1 1.98421 0.02789 0.00000 0.06854 0.06854 2.05276 ch2 1.98421 0.02771 0.00000 0.06810 0.06810 2.05231 ch3 1.98421 0.02792 0.00000 0.06861 0.06861 2.05283 ho 1.88973 -0.03186 0.00000 -0.06568 -0.06568 1.82405 hccl1 1.91986 -0.00632 0.00000 -0.01284 -0.01284 1.90702 hccl2 1.91986 -0.00570 0.00000 -0.01062 -0.01062 1.90924 hccl3 1.91986 -0.00697 0.00000 -0.01478 -0.01478 1.90508 CO 7.55890 -0.00342 0.00000 0.00000 0.00000 7.55890 Item Value Threshold Converged? Maximum Force 0.031857 0.000450 NO RMS Force 0.015787 0.000300 NO Maximum Displacement 0.068613 0.001800 NO RMS Displacement 0.035820 0.001200 NO Predicted change in Energy=-3.999302D-03 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 1.789750( 1) 3 3 H 1 1.086272( 2) 2 109.264( 9) 4 4 H 1 1.086038( 3) 2 109.391( 10) 3 119.856( 16) 0 5 5 H 1 1.086308( 4) 2 109.153( 11) 3 -120.081( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 4.000000( 6) 6 89.988( 13) 2 175.109( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.965244( 8) 8 29.863( 15) 1 150.010( 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 1.789750 3 1 1.025448 0.000000 -0.358388 4 1 -0.509983 -0.888468 -0.360584 5 1 -0.514344 0.887967 -0.356415 6 -1 -1.000000 0.000000 0.000000 7 8 -0.000808 -0.341014 -3.985437 8 -1 -1.000808 -0.340997 -3.985236 9 1 -0.837968 -0.615858 -4.379546 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.789750 0.000000 3 H 1.086272 2.380345 0.000000 4 H 1.086038 2.381888 1.773958 0.000000 5 H 1.086308 2.378877 1.777483 1.776446 0.000000 6 X 1.000000 2.050172 2.056911 1.076807 1.073023 7 O 4.000000 5.785246 3.784835 3.701152 3.865736 8 X 4.123106 5.870976 4.168455 3.698478 3.862039 9 H 4.501322 6.256331 4.474518 4.041528 4.307181 6 7 8 9 6 X 0.000000 7 O 4.122910 0.000000 8 X 3.999798 1.000000 0.000000 9 H 4.425603 0.965244 0.507490 0.000000 Interatomic angles: Cl2-C1-H3=109.2642 Cl2-C1-H4=109.3913 H3-C1-H4=109.4963 Cl2-C1-H5=109.1533 H3-C1-H5=109.7989 H4-C1-H5=109.7212 Cl2-C1-X6= 90. H3-C1-X6=160.7358 H4-C1-X6= 61.9929 H5-C1-X6= 61.7397 Cl2-C1-O7=175.1094 H3-C1-O7= 70.8202 H4-C1-O7= 66.3813 H5-C1-O7= 75.0895 X6-C1-O7= 89.9884 C1-O7-X8= 90. C1-O7-H9=115.5478 X8-O7-H9= 29.8633 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 0.203705 0.048022 0.070127 2 17 1.989373 -0.022672 -0.027842 3 1 -0.135519 1.022670 -0.268950 4 1 -0.223008 -0.724615 -0.562665 5 1 -0.103302 -0.110635 1.100001 6 8 -3.794852 0.086009 -0.030356 7 1 -4.220929 -0.778204 0.027009 ---------------------------------------------------------- Rotational constants (GHZ): 124.8866362 1.3013180 1.2992294 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 80.2080213763 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.493D-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) = -574.550971676 A.U. after 11 cycles Convg = 0.6974D-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 0.13079825D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36017385 words. Actual scratch disk usage= 35569293 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 = 0.2218610796D-01 E2= -0.7333453690D-01 alpha-beta T2 = 0.1299502900D+00 E2= -0.4710228291D+00 beta-beta T2 = 0.2218610796D-01 E2= -0.7333453690D-01 ANorm= 0.1083661620D+01 E2 = -0.6176919029D+00 EUMP2 = -0.57516866357902D+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= 3.74D-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 -0.000101058 -0.000354649 -0.003998034 2 17 -0.000008334 0.000104841 0.000794000 3 1 -0.000416844 -0.000042563 -0.000015812 4 1 0.000288748 0.000370159 -0.000101749 5 1 0.000218610 -0.000370079 0.000083976 6 8 -0.000909873 -0.000044362 0.002665812 7 1 0.000928752 0.000336653 0.000571807 ------------------------------------------------------------------- Cartesian Forces: Max 0.003998034 RMS 0.001125450 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000794( 1) 3 H 1 -0.000388( 2) 2 0.000313( 9) 4 H 1 -0.000405( 3) 2 0.000514( 10) 3 -0.000128( 16) 0 5 H 1 -0.000434( 4) 2 0.000127( 11) 3 0.000007( 17) 0 X 1 0.000000( 5) 2 -0.000076( 12) 3 0.000038( 18) 0 6 O 1 -0.003251( 6) 6 -0.000079( 13) 2 0.000069( 19) 0 X 7 0.000000( 7) 1 -0.000216( 14) 6 0.000032( 20) 0 7 H 7 -0.001135( 8) 8 -0.000203( 15) 1 -0.000046( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003250754 RMS 0.000801544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.00D+00 RLast= 1.39D-01 DXMaxT set to 4.16D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.61057 hox -0.01600 0.11423 hcclh1 -0.03247 0.00144 0.25656 hcclh2 0.04191 0.00137 -0.10680 0.25485 ocxcl -0.00186 0.00000 0.03121 0.01313 0.55859 hoxc 0.01199 0.03431 -0.00110 -0.00104 0.00001 ccl -0.00003 -0.00003 0.00001 0.00004 -0.00002 ch1 0.00013 0.00027 0.00013 -0.00007 -0.00005 ch2 0.00013 0.00027 0.00013 -0.00007 -0.00005 ch3 0.00013 0.00027 0.00013 -0.00007 -0.00005 ho -0.00013 -0.00035 -0.00022 0.00001 0.00012 hccl1 0.15848 -0.00018 -0.06516 0.06551 0.00968 hccl2 -0.08458 0.00006 -0.00439 -0.06537 -0.13525 hccl3 -0.07614 0.00001 0.06537 -0.00467 0.14045 CO 0.00000 0.00001 0.00001 0.00001 -0.00001 hoxc ccl ch1 ch2 ch3 hoxc 0.01427 ccl -0.00003 0.26212 ch1 0.00009 -0.00217 0.40214 ch2 0.00009 -0.00217 0.00339 0.40216 ch3 0.00009 -0.00220 0.00346 0.00347 0.40231 ho -0.00008 0.00132 -0.00055 -0.00058 -0.00063 hccl1 0.00009 0.00053 -0.00106 -0.00106 -0.00108 hccl2 -0.00007 0.00056 -0.00133 -0.00133 -0.00134 hccl3 -0.00007 0.00049 -0.00080 -0.00081 -0.00082 CO 0.00000 0.00009 -0.00031 -0.00031 -0.00031 ho hccl1 hccl2 hccl3 CO ho 0.47484 hccl1 0.00051 0.40397 hccl2 0.00086 0.04313 0.40472 hccl3 0.00019 0.04301 0.04307 0.40452 CO 0.00029 0.00006 0.00005 0.00007 0.00639 Eigenvalues --- 0.00307 0.12401 0.12899 0.21156 0.25551 Eigenvalues --- 0.26202 0.37732 0.39877 0.39877 0.40903 Eigenvalues --- 0.47480 0.49066 0.68623 0.745121000.00000 RFO step: Lambda=-7.56475643D-06. Quartic linear search produced a step of -0.00447. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.57059 -0.00008 0.00000 -0.00035 -0.00035 1.57024 hox 0.52121 -0.00020 0.00001 -0.00339 -0.00338 0.51784 hcclh1 2.09188 -0.00013 0.00001 -0.00029 -0.00028 2.09160 hcclh2 -2.09581 0.00001 0.00001 0.00013 0.00013 -2.09568 ocxcl 3.05624 0.00007 -0.00001 0.00046 0.00046 3.05669 hoxc 2.61816 -0.00005 0.00000 0.00518 0.00518 2.62334 ccl 3.38214 0.00079 0.00009 0.00292 0.00301 3.38515 ch1 2.05276 -0.00039 -0.00031 -0.00063 -0.00094 2.05182 ch2 2.05231 -0.00040 -0.00030 -0.00068 -0.00098 2.05133 ch3 2.05283 -0.00043 -0.00031 -0.00075 -0.00105 2.05177 ho 1.82405 -0.00113 0.00029 -0.00268 -0.00239 1.82166 hccl1 1.90702 0.00031 0.00006 0.00064 0.00070 1.90772 hccl2 1.90924 0.00051 0.00005 0.00125 0.00129 1.91053 hccl3 1.90508 0.00013 0.00007 -0.00015 -0.00008 1.90500 CO 7.55890 -0.00325 0.00000 0.00000 0.00000 7.55890 Item Value Threshold Converged? Maximum Force 0.001135 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.005176 0.001800 NO RMS Displacement 0.001975 0.001200 NO Predicted change in Energy=-3.863911D-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 1.791343( 1) 3 3 H 1 1.085774( 2) 2 109.304( 9) 4 4 H 1 1.085519( 3) 2 109.465( 10) 3 119.840( 16) 0 5 5 H 1 1.085751( 4) 2 109.149( 11) 3 -120.073( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 4.000000( 6) 6 89.968( 13) 2 175.135( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963979( 8) 8 29.670( 15) 1 150.306( 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 1.791343 3 1 1.024730 0.000000 -0.358937 4 1 -0.509257 -0.887783 -0.361735 5 1 -0.513975 0.887606 -0.356149 6 -1 -1.000000 0.000000 0.000000 7 8 -0.002219 -0.339198 -3.985591 8 -1 -1.002219 -0.339151 -3.985039 9 1 -0.840043 -0.609833 -4.378103 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.791343 0.000000 3 H 1.085774 2.381969 0.000000 4 H 1.085519 2.383956 1.772365 0.000000 5 H 1.085751 2.379861 1.776363 1.775403 0.000000 6 X 1.000000 2.051563 2.056299 1.076958 1.072803 7 O 4.000000 5.786885 3.784482 3.700050 3.865204 8 X 4.123106 5.872483 4.167992 3.697613 3.861626 9 H 4.499483 6.256168 4.472468 4.039541 4.304039 6 7 8 9 6 X 0.000000 7 O 4.122567 0.000000 8 X 3.999445 1.000000 0.000000 9 H 4.423264 0.963979 0.504052 0.000000 Interatomic angles: Cl2-C1-H3=109.3041 Cl2-C1-H4=109.4653 H3-C1-H4=109.4266 Cl2-C1-H5=109.1487 H3-C1-H5=109.7752 H4-C1-H5=109.7063 Cl2-C1-X6= 90. H3-C1-X6=160.6959 H4-C1-X6= 62.0218 H5-C1-X6= 61.7459 Cl2-C1-O7=175.1354 H3-C1-O7= 70.8 H4-C1-O7= 66.3187 H5-C1-O7= 75.0618 X6-C1-O7= 89.9682 C1-O7-X8= 90. C1-O7-H9=115.4676 X8-O7-H9= 29.6699 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 0.202906 0.047807 0.069831 2 17 1.990205 -0.022582 -0.027736 3 1 -0.136636 1.023605 -0.263989 4 1 -0.224657 -0.720485 -0.566776 5 1 -0.104362 -0.116041 1.098226 6 8 -3.795661 0.085965 -0.030181 7 1 -4.219982 -0.777745 0.026509 ---------------------------------------------------------- Rotational constants (GHZ): 125.0972470 1.3006488 1.2985665 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 80.1820040960 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.526D-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) = -574.551057443 A.U. after 9 cycles Convg = 0.8149D-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 0.13097966D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36017385 words. Actual scratch disk usage= 35569293 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 = 0.2217856935D-01 E2= -0.7332336443D-01 alpha-beta T2 = 0.1299100740D+00 E2= -0.4709634288D+00 beta-beta T2 = 0.2217856935D-01 E2= -0.7332336443D-01 ANorm= 0.1083636107D+01 E2 = -0.6176101577D+00 EUMP2 = -0.57516866760020D+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= 3.11D-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 -0.000047221 -0.000320294 -0.003347660 2 17 -0.000003370 0.000043859 0.000004911 3 1 -0.000009036 -0.000001628 0.000045395 4 1 0.000028595 0.000016915 -0.000005597 5 1 0.000010850 -0.000029009 0.000053801 6 8 0.000188371 0.000312740 0.003194357 7 1 -0.000168190 -0.000022583 0.000054794 ------------------------------------------------------------------- Cartesian Forces: Max 0.003347660 RMS 0.001016290 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000005( 1) 3 H 1 -0.000024( 2) 2 -0.000082( 9) 4 H 1 -0.000025( 3) 2 0.000031( 10) 3 -0.000032( 16) 0 5 H 1 -0.000046( 4) 2 -0.000084( 11) 3 -0.000010( 17) 0 X 1 0.000000( 5) 2 -0.000073( 12) 3 0.000039( 18) 0 6 O 1 -0.003262( 6) 6 -0.000076( 13) 2 0.000058( 19) 0 X 7 0.000000( 7) 1 -0.000215( 14) 6 0.000032( 20) 0 7 H 7 0.000130( 8) 8 -0.000203( 15) 1 -0.000045( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003262063 RMS 0.000716588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 1.04D+00 RLast= 7.65D-03 DXMaxT set to 4.16D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.61011 hox -0.01882 0.10249 hcclh1 -0.03276 0.00002 0.25639 hcclh2 0.04196 0.00131 -0.10679 0.25487 ocxcl -0.00138 0.00248 0.03148 0.01311 0.55813 hoxc 0.01524 0.04196 0.00018 -0.00055 -0.00237 ccl 0.00190 0.00529 0.00081 0.00030 -0.00151 ch1 -0.00038 -0.00186 -0.00004 -0.00010 0.00040 ch2 -0.00042 -0.00199 -0.00006 -0.00010 0.00043 ch3 -0.00053 -0.00273 -0.00014 -0.00008 0.00055 ho -0.00147 -0.00092 -0.00072 -0.00039 0.00093 hccl1 0.15865 -0.00137 -0.06519 0.06566 0.00967 hccl2 -0.08367 0.00317 -0.00398 -0.06529 -0.13600 hccl3 -0.07648 -0.00260 0.06512 -0.00459 0.14084 CO -0.00003 -0.00029 -0.00001 0.00002 0.00003 hoxc ccl ch1 ch2 ch3 hoxc 0.01830 ccl 0.00075 0.26209 ch1 0.00144 -0.00195 0.40213 ch2 0.00150 -0.00190 0.00337 0.40214 ch3 0.00242 -0.00140 0.00331 0.00330 0.40198 ho -0.00745 -0.00178 0.00047 0.00043 -0.00002 hccl1 0.00387 0.00270 -0.00165 -0.00167 -0.00163 hccl2 -0.00103 -0.00011 -0.00121 -0.00118 -0.00095 hccl3 0.00347 0.00272 -0.00148 -0.00152 -0.00161 CO 0.00046 0.00039 -0.00053 -0.00053 -0.00054 ho hccl1 hccl2 hccl3 CO ho 0.47900 hccl1 -0.00202 0.40497 hccl2 0.00028 0.04393 0.40416 hccl3 -0.00162 0.04345 0.04409 0.40438 CO 0.00021 0.00015 0.00018 0.00009 0.00639 Eigenvalues --- -0.00016 0.11886 0.12886 0.21133 0.25325 Eigenvalues --- 0.26283 0.37719 0.39874 0.39877 0.40865 Eigenvalues --- 0.47885 0.49266 0.68622 0.745081000.00000 RFO step: Lambda=-1.68571904D-04. Quartic linear search produced a step of 0.04061. Maximum step size ( 0.416) exceeded in Quadratic search. -- Step size scaled by 0.114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.57024 -0.00008 -0.00001 -0.01691 -0.01692 1.55332 hox 0.51784 -0.00020 -0.00014 -0.16624 -0.16638 0.35146 hcclh1 2.09160 -0.00003 -0.00001 0.00229 0.00228 2.09388 hcclh2 -2.09568 -0.00001 0.00001 0.00492 0.00492 -2.09075 ocxcl 3.05669 0.00006 0.00002 0.00527 0.00529 3.06198 hoxc 2.62334 -0.00004 0.00021 0.39678 0.39699 3.02032 ccl 3.38515 0.00000 0.00012 0.00242 0.00254 3.38769 ch1 2.05182 -0.00002 -0.00004 -0.00218 -0.00222 2.04960 ch2 2.05133 -0.00003 -0.00004 -0.00230 -0.00234 2.04900 ch3 2.05177 -0.00005 -0.00004 -0.00353 -0.00357 2.04820 ho 1.82166 0.00013 -0.00010 0.00583 0.00573 1.82739 hccl1 1.90772 -0.00008 0.00003 0.00254 0.00257 1.91028 hccl2 1.91053 0.00003 0.00005 0.00224 0.00229 1.91282 hccl3 1.90500 -0.00008 0.00000 -0.01038 -0.01039 1.89462 CO 7.55890 -0.00326 0.00000 0.00000 0.00000 7.55890 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.396987 0.001800 NO RMS Displacement 0.111297 0.001200 NO Predicted change in Energy=-1.455105D-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 1.792689( 1) 3 3 H 1 1.084600( 2) 2 109.451( 9) 4 4 H 1 1.084282( 3) 2 109.597( 10) 3 119.970( 16) 0 5 5 H 1 1.083861( 4) 2 108.554( 11) 3 -119.791( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 4.000000( 6) 6 88.999( 13) 2 175.438( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.967011( 8) 8 20.137( 15) 1 173.052( 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 1.792689 3 1 1.022698 0.000000 -0.361175 4 1 -0.510281 -0.884890 -0.363662 5 1 -0.510518 0.891732 -0.344875 6 -1 -1.000000 0.000000 0.000000 7 8 -0.069894 -0.318074 -3.986721 8 -1 -1.069741 -0.316684 -3.969303 9 1 -0.983428 -0.383235 -4.297073 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.792689 0.000000 3 H 1.084600 2.384332 0.000000 4 H 1.084282 2.386057 1.770045 0.000000 5 H 1.083861 2.371707 1.773754 1.776722 0.000000 6 X 1.000000 2.052738 2.054690 1.074759 1.074112 7 O 4.000000 5.788578 3.799936 3.693478 3.862748 8 X 4.123106 5.869002 4.182963 3.692763 3.861279 9 H 4.424798 6.180550 4.434265 3.993401 4.179600 6 7 8 9 6 X 0.000000 7 O 4.106119 0.000000 8 X 3.982527 1.000000 0.000000 9 H 4.314160 0.967011 0.345416 0.000000 Interatomic angles: Cl2-C1-H3=109.4511 Cl2-C1-H4=109.5965 H3-C1-H4=109.3944 Cl2-C1-H5=108.5536 H3-C1-H5=109.7658 H4-C1-H5=110.063 Cl2-C1-X6= 90. H3-C1-X6=160.5489 H4-C1-X6= 61.9257 H5-C1-X6= 61.8996 Cl2-C1-O7=175.3301 H3-C1-O7= 71.6138 H4-C1-O7= 65.9584 H5-C1-O7= 74.9334 X6-C1-O7= 88.9988 C1-O7-X8= 90. C1-O7-H9=109.9829 X8-O7-H9= 20.1371 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 0.199554 0.045403 0.067811 2 17 1.988482 -0.021039 -0.027364 3 1 -0.128989 1.075018 -0.023347 4 1 -0.229468 -0.541973 -0.736302 5 1 -0.109900 -0.354578 1.026459 6 8 -3.799031 0.089993 -0.028759 7 1 -4.140901 -0.813168 0.021585 ---------------------------------------------------------- Rotational constants (GHZ): 123.5874605 1.3023288 1.3000346 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 80.1940034129 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.525D-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) = -574.550973708 A.U. after 12 cycles Convg = 0.5759D-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 0.13079011D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36017385 words. Actual scratch disk usage= 35569293 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 = 0.2219576661D-01 E2= -0.7333123581D-01 alpha-beta T2 = 0.1299982273D+00 E2= -0.4710353911D+00 beta-beta T2 = 0.2219576661D-01 E2= -0.7333123581D-01 ANorm= 0.1083692650D+01 E2 = -0.6176978627D+00 EUMP2 = -0.57516867157098D+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= 3.59D-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 0.000016915 0.000188357 -0.001670046 2 17 0.000362141 -0.000525781 -0.000242850 3 1 0.000901224 0.000032639 0.000080336 4 1 -0.000670219 -0.000484670 -0.000188324 5 1 -0.000687801 0.000547412 -0.001207106 6 8 -0.002530029 0.000023952 0.002260867 7 1 0.002607769 0.000218091 0.000967123 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607769 RMS 0.001120310 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000243( 1) 3 H 1 0.000823( 2) 2 -0.000770( 9) 4 H 1 0.000774( 3) 2 -0.000155( 10) 3 0.000653( 16) 0 5 H 1 0.001158( 4) 2 0.001812( 11) 3 -0.000631( 17) 0 X 1 0.000000( 5) 2 0.000019( 12) 3 0.000041( 18) 0 6 O 1 -0.003238( 6) 6 0.000016( 13) 2 -0.000108( 19) 0 X 7 0.000000( 7) 1 -0.000144( 14) 6 0.000044( 20) 0 7 H 7 -0.002789( 8) 8 -0.000148( 15) 1 0.000010( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003237879 RMS 0.001106711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 3 4 Trust test= 2.73D-01 RLast= 4.31D-01 DXMaxT set to 4.16D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.61012 hox -0.01880 0.10238 hcclh1 -0.03272 0.00044 0.25639 hcclh2 0.04192 0.00090 -0.10680 0.25489 ocxcl -0.00139 0.00241 0.03147 0.01313 0.55814 hoxc 0.01516 0.04207 -0.00082 0.00041 -0.00218 ccl 0.00190 0.00525 0.00083 0.00028 -0.00151 ch1 -0.00032 -0.00127 -0.00013 -0.00002 0.00038 ch2 -0.00036 -0.00144 -0.00015 -0.00002 0.00041 ch3 -0.00045 -0.00192 -0.00022 -0.00001 0.00052 ho -0.00168 -0.00306 -0.00064 -0.00042 0.00101 hccl1 0.15860 -0.00182 -0.06518 0.06566 0.00969 hccl2 -0.08368 0.00312 -0.00397 -0.06530 -0.13600 hccl3 -0.07636 -0.00138 0.06516 -0.00466 0.14079 CO -0.00001 -0.00011 -0.00001 0.00002 0.00002 hoxc ccl ch1 ch2 ch3 hoxc 0.01838 ccl 0.00081 0.26212 ch1 0.00020 -0.00199 0.40195 ch2 0.00035 -0.00194 0.00319 0.40197 ch3 0.00065 -0.00143 0.00308 0.00308 0.40171 ho -0.00258 -0.00182 0.00108 0.00103 0.00062 hccl1 0.00490 0.00269 -0.00155 -0.00157 -0.00152 hccl2 -0.00092 -0.00010 -0.00123 -0.00120 -0.00097 hccl3 0.00057 0.00279 -0.00171 -0.00175 -0.00181 CO 0.00004 0.00040 -0.00057 -0.00057 -0.00058 ho hccl1 hccl2 hccl3 CO ho 0.47801 hccl1 -0.00218 0.40494 hccl2 0.00026 0.04393 0.40416 hccl3 -0.00161 0.04344 0.04412 0.40466 CO 0.00025 0.00015 0.00019 0.00011 0.00639 Eigenvalues --- 0.00009 0.11886 0.12886 0.21133 0.25328 Eigenvalues --- 0.26287 0.37720 0.39874 0.39877 0.40795 Eigenvalues --- 0.47780 0.49276 0.68623 0.745081000.00000 RFO step: Lambda=-2.94558189D-05. Quartic linear search produced a step of -0.35321. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.55332 0.00002 0.00598 -0.01193 -0.00595 1.54737 hox 0.35146 -0.00015 0.05877 -0.13443 -0.07566 0.27580 hcclh1 2.09388 0.00065 -0.00080 0.00162 0.00082 2.09469 hcclh2 -2.09075 -0.00063 -0.00174 0.00115 -0.00059 -2.09134 ocxcl 3.06198 -0.00011 -0.00187 0.00195 0.00008 3.06206 hoxc 3.02032 0.00001 -0.14022 0.31727 0.17705 3.19737 ccl 3.38769 -0.00024 -0.00090 0.00122 0.00032 3.38801 ch1 2.04960 0.00082 0.00078 0.00070 0.00149 2.05108 ch2 2.04900 0.00077 0.00083 0.00045 0.00128 2.05027 ch3 2.04820 0.00116 0.00126 0.00064 0.00190 2.05010 ho 1.82739 -0.00279 -0.00202 -0.00287 -0.00489 1.82249 hccl1 1.91028 -0.00077 -0.00091 -0.00095 -0.00186 1.90842 hccl2 1.91282 -0.00016 -0.00081 0.00017 -0.00064 1.91218 hccl3 1.89462 0.00181 0.00367 -0.00119 0.00248 1.89709 CO 7.55890 -0.00324 0.00000 0.00000 0.00000 7.55890 Item Value Threshold Converged? Maximum Force 0.002789 0.000450 NO RMS Force 0.001042 0.000300 NO Maximum Displacement 0.177050 0.001800 NO RMS Displacement 0.049766 0.001200 NO Predicted change in Energy=-1.693904D-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 1.792860( 1) 3 3 H 1 1.085386( 2) 2 109.345( 9) 4 4 H 1 1.084958( 3) 2 109.560( 10) 3 120.017( 16) 0 5 5 H 1 1.084868( 4) 2 108.695( 11) 3 -119.825( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 4.000000( 6) 6 88.658( 13) 2 175.443( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.964421( 8) 8 15.802( 15) 1 183.196( 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 1.792860 3 1 1.024109 0.000000 -0.359532 4 1 -0.511437 -0.885227 -0.363234 5 1 -0.511091 0.891517 -0.347740 6 -1 -1.000000 0.000000 0.000000 7 8 -0.093700 -0.317709 -3.986262 8 -1 -1.093425 -0.315848 -3.962911 9 1 -1.027561 -0.322214 -4.227073 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.792860 0.000000 3 H 1.085386 2.383609 0.000000 4 H 1.084958 2.386196 1.772440 0.000000 5 H 1.084868 2.374486 1.775325 1.776811 0.000000 6 X 1.000000 2.052887 2.055792 1.074365 1.074596 7 O 4.000000 5.788606 3.808360 3.690923 3.856848 8 X 4.123106 5.867217 4.191426 3.690607 3.855684 9 H 4.362092 6.115496 4.389880 3.938607 4.097451 6 7 8 9 6 X 0.000000 7 O 4.100317 0.000000 8 X 3.976575 1.000000 0.000000 9 H 4.239425 0.964421 0.272324 0.000000 Interatomic angles: Cl2-C1-H3=109.3445 Cl2-C1-H4=109.5598 H3-C1-H4=109.5043 Cl2-C1-H5=108.6954 H3-C1-H5=109.7754 H4-C1-H5=109.9442 Cl2-C1-X6= 90. H3-C1-X6=160.6555 H4-C1-X6= 61.8755 H5-C1-X6= 61.8937 Cl2-C1-O7=175.2499 H3-C1-O7= 72.0608 H4-C1-O7= 65.8273 H5-C1-O7= 74.6211 X6-C1-O7= 88.6577 C1-O7-X8= 90. C1-O7-H9=105.7768 X8-O7-H9= 15.8021 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 0.197602 0.046957 0.068789 2 17 1.986568 -0.021123 -0.027717 3 1 -0.124782 1.082988 0.041046 4 1 -0.232119 -0.488753 -0.771144 5 1 -0.118067 -0.410860 1.000291 6 8 -3.800956 0.090812 -0.029239 7 1 -4.074655 -0.832525 0.022177 ---------------------------------------------------------- Rotational constants (GHZ): 122.2623812 1.3042518 1.3018246 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 80.2233670281 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.519D-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) = -574.551028632 A.U. after 11 cycles Convg = 0.9501D-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 0.13126548D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36077792 words. Actual scratch disk usage= 35629038 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 = 0.2219246205D-01 E2= -0.7332960146D-01 alpha-beta T2 = 0.1299803645D+00 E2= -0.4710092409D+00 beta-beta T2 = 0.2219246205D-01 E2= -0.7332960146D-01 ANorm= 0.1083681359D+01 E2 = -0.6176684438D+00 EUMP2 = -0.57516869707628D+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= 4.25D-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 -0.000021977 0.000252192 -0.002112747 2 17 0.000226358 -0.000388066 -0.000313370 3 1 0.000260802 -0.000037830 0.000067960 4 1 -0.000259216 -0.000188553 -0.000080310 5 1 -0.000289569 0.000123409 -0.000754224 6 8 -0.000047958 0.000208775 0.003133768 7 1 0.000131560 0.000030073 0.000058923 ------------------------------------------------------------------- Cartesian Forces: Max 0.003133768 RMS 0.000860982 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000313( 1) 3 H 1 0.000224( 2) 2 -0.000309( 9) 4 H 1 0.000303( 3) 2 -0.000046( 10) 3 0.000251( 16) 0 5 H 1 0.000480( 4) 2 0.001300( 11) 3 -0.000369( 17) 0 X 1 0.000000( 5) 2 0.000020( 12) 3 0.000044( 18) 0 6 O 1 -0.003203( 6) 6 0.000017( 13) 2 -0.000104( 19) 0 X 7 0.000000( 7) 1 -0.000048( 14) 6 0.000048( 20) 0 7 H 7 -0.000142( 8) 8 -0.000045( 15) 1 0.000014( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003202655 RMS 0.000779292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 4 5 Trust test= 1.51D+00 RLast= 1.93D-01 DXMaxT set to 5.78D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.61012 hox -0.01880 0.10223 hcclh1 -0.03270 0.00062 0.25638 hcclh2 0.04189 0.00059 -0.10680 0.25489 ocxcl -0.00140 0.00233 0.03147 0.01313 0.55814 hoxc 0.01516 0.04224 -0.00124 0.00115 -0.00199 ccl 0.00188 0.00500 0.00083 0.00028 -0.00151 ch1 -0.00031 -0.00114 -0.00014 -0.00001 0.00038 ch2 -0.00034 -0.00121 -0.00016 -0.00001 0.00041 ch3 -0.00042 -0.00156 -0.00023 0.00000 0.00052 ho -0.00167 -0.00296 -0.00063 -0.00044 0.00101 hccl1 0.15859 -0.00207 -0.06517 0.06565 0.00969 hccl2 -0.08368 0.00311 -0.00397 -0.06530 -0.13600 hccl3 -0.07627 -0.00025 0.06514 -0.00465 0.14079 CO -0.00001 -0.00006 -0.00001 0.00002 0.00002 hoxc ccl ch1 ch2 ch3 hoxc 0.01842 ccl 0.00140 0.26213 ch1 -0.00012 -0.00199 0.40194 ch2 -0.00018 -0.00194 0.00318 0.40196 ch3 -0.00019 -0.00143 0.00307 0.00307 0.40169 ho -0.00281 -0.00184 0.00109 0.00104 0.00064 hccl1 0.00547 0.00268 -0.00154 -0.00156 -0.00151 hccl2 -0.00091 -0.00010 -0.00123 -0.00120 -0.00097 hccl3 -0.00207 0.00279 -0.00174 -0.00177 -0.00185 CO -0.00007 0.00040 -0.00057 -0.00057 -0.00058 ho hccl1 hccl2 hccl3 CO ho 0.47802 hccl1 -0.00219 0.40493 hccl2 0.00026 0.04392 0.40416 hccl3 -0.00154 0.04347 0.04413 0.40458 CO 0.00026 0.00015 0.00019 0.00011 0.00639 Eigenvalues --- 0.00005 0.11886 0.12884 0.21131 0.25321 Eigenvalues --- 0.26287 0.37717 0.39874 0.39877 0.40791 Eigenvalues --- 0.47782 0.49275 0.68622 0.745071000.00000 RFO step: Lambda=-6.94056869D-06. Quartic linear search produced a step of 0.41634. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.54737 0.00002 -0.00248 -0.00022 -0.00270 1.54467 hox 0.27580 -0.00005 -0.03150 -0.00870 -0.04020 0.23560 hcclh1 2.09469 0.00025 0.00034 -0.00111 -0.00077 2.09393 hcclh2 -2.09134 -0.00037 -0.00024 -0.00143 -0.00167 -2.09301 ocxcl 3.06206 -0.00010 0.00003 -0.00105 -0.00101 3.06105 hoxc 3.19737 0.00001 0.07371 0.02143 0.09515 3.29252 ccl 3.38801 -0.00031 0.00013 -0.00127 -0.00113 3.38688 ch1 2.05108 0.00022 0.00062 -0.00009 0.00053 2.05161 ch2 2.05027 0.00030 0.00053 0.00024 0.00078 2.05105 ch3 2.05010 0.00048 0.00079 0.00047 0.00126 2.05137 ho 1.82249 -0.00014 -0.00204 0.00208 0.00004 1.82254 hccl1 1.90842 -0.00031 -0.00077 -0.00072 -0.00149 1.90693 hccl2 1.91218 -0.00005 -0.00027 -0.00082 -0.00109 1.91109 hccl3 1.89709 0.00130 0.00103 0.00346 0.00449 1.90158 CO 7.55890 -0.00320 0.00000 0.00000 0.00000 7.55890 Item Value Threshold Converged? Maximum Force 0.001300 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.095145 0.001800 NO RMS Displacement 0.026718 0.001200 NO Predicted change in Energy=-5.654667D-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 1.792260( 1) 3 3 H 1 1.085666( 2) 2 109.259( 9) 4 4 H 1 1.085369( 3) 2 109.497( 10) 3 119.973( 16) 0 5 5 H 1 1.085536( 4) 2 108.953( 11) 3 -119.921( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 4.000000( 6) 6 88.503( 13) 2 175.385( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.964444( 8) 8 13.499( 15) 1 188.647( 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 1.792260 3 1 1.024908 0.000000 -0.358096 4 1 -0.511150 -0.886297 -0.362255 5 1 -0.512110 0.889847 -0.352568 6 -1 -1.000000 0.000000 0.000000 7 8 -0.104490 -0.321718 -3.985672 8 -1 -1.104148 -0.319617 -3.959634 9 1 -1.047784 -0.303909 -4.185748 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.792260 0.000000 3 H 1.085666 2.382114 0.000000 4 H 1.085369 2.385106 1.773419 0.000000 5 H 1.085536 2.377892 1.776030 1.776170 0.000000 6 X 1.000000 2.052363 2.056328 1.075046 1.074322 7 O 4.000000 5.787825 3.812918 3.689617 3.851426 8 X 4.123106 5.865627 4.195963 3.689703 3.850225 9 H 4.325587 6.076742 4.363408 3.904645 4.050342 6 7 8 9 6 X 0.000000 7 O 4.097685 0.000000 8 X 3.973878 1.000000 0.000000 9 H 4.197039 0.964444 0.233562 0.000000 Interatomic angles: Cl2-C1-H3=109.2591 Cl2-C1-H4=109.4973 H3-C1-H4=109.5423 Cl2-C1-H5=108.9527 H3-C1-H5=109.769 H4-C1-H5=109.8041 Cl2-C1-X6= 90. H3-C1-X6=160.7409 H4-C1-X6= 61.9043 H5-C1-X6= 61.8515 Cl2-C1-O7=175.149 H3-C1-O7= 72.3021 H4-C1-O7= 65.7608 H5-C1-O7= 74.3347 X6-C1-O7= 88.5031 C1-O7-X8= 90. C1-O7-H9=103.3427 X8-O7-H9= 13.499 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 0.196894 0.048259 0.070123 2 17 1.985106 -0.021354 -0.028103 3 1 -0.121992 1.086013 0.063244 4 1 -0.233108 -0.469339 -0.781473 5 1 -0.124454 -0.428493 0.990900 6 8 -3.801627 0.091045 -0.029866 7 1 -4.035602 -0.843077 0.023270 ---------------------------------------------------------- Rotational constants (GHZ): 121.4998173 1.3057085 1.3032103 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 80.2493907960 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.506D-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) = -574.550979146 A.U. after 11 cycles Convg = 0.6250D-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 0.13147576D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36091721 words. Actual scratch disk usage= 35642818 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 = 0.2219885459D-01 E2= -0.7333823305D-01 alpha-beta T2 = 0.1300125762D+00 E2= -0.4710485346D+00 beta-beta T2 = 0.2219885459D-01 E2= -0.7333823305D-01 ANorm= 0.1083702120D+01 E2 = -0.6177250007D+00 EUMP2 = -0.57516870414697D+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= 3.53D-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 -0.000117627 0.000041849 -0.002699307 2 17 0.000066584 -0.000140061 -0.000153843 3 1 0.000001191 -0.000060111 -0.000023425 4 1 0.000007494 -0.000035921 -0.000055392 5 1 -0.000039801 -0.000050130 -0.000234276 6 8 -0.000036467 0.000219704 0.003150970 7 1 0.000118626 0.000024670 0.000015273 ------------------------------------------------------------------- Cartesian Forces: Max 0.003150970 RMS 0.000910527 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000154( 1) 3 H 1 0.000009( 2) 2 0.000045( 9) 4 H 1 0.000044( 3) 2 0.000088( 10) 3 -0.000047( 16) 0 5 H 1 0.000054( 4) 2 0.000470( 11) 3 -0.000115( 17) 0 X 1 0.000000( 5) 2 0.000011( 12) 3 0.000046( 18) 0 6 O 1 -0.003177( 6) 6 0.000007( 13) 2 -0.000075( 19) 0 X 7 0.000000( 7) 1 0.000014( 14) 6 0.000049( 20) 0 7 H 7 -0.000119( 8) 8 0.000021( 15) 1 0.000011( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003176702 RMS 0.000703449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 4 5 6 Trust test= 1.25D+00 RLast= 1.03D-01 DXMaxT set to 5.78D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.61012 hox -0.01878 0.10227 hcclh1 -0.03270 0.00063 0.25638 hcclh2 0.04186 0.00014 -0.10680 0.25486 ocxcl -0.00141 0.00211 0.03147 0.01311 0.55813 hoxc 0.01511 0.04215 -0.00125 0.00220 -0.00149 ccl 0.00184 0.00451 0.00083 0.00026 -0.00152 ch1 -0.00031 -0.00103 -0.00014 0.00000 0.00039 ch2 -0.00033 -0.00098 -0.00016 0.00000 0.00042 ch3 -0.00039 -0.00122 -0.00023 0.00002 0.00053 ho -0.00169 -0.00317 -0.00063 -0.00046 0.00100 hccl1 0.15858 -0.00211 -0.06517 0.06564 0.00968 hccl2 -0.08366 0.00331 -0.00397 -0.06530 -0.13600 hccl3 -0.07615 0.00148 0.06516 -0.00455 0.14084 CO 0.00000 -0.00001 -0.00001 0.00002 0.00002 hoxc ccl ch1 ch2 ch3 hoxc 0.01860 ccl 0.00257 0.26211 ch1 -0.00036 -0.00198 0.40194 ch2 -0.00073 -0.00193 0.00318 0.40195 ch3 -0.00099 -0.00141 0.00306 0.00306 0.40167 ho -0.00233 -0.00185 0.00110 0.00105 0.00066 hccl1 0.00558 0.00267 -0.00154 -0.00156 -0.00149 hccl2 -0.00136 -0.00011 -0.00123 -0.00120 -0.00097 hccl3 -0.00615 0.00287 -0.00177 -0.00183 -0.00193 CO -0.00019 0.00040 -0.00057 -0.00057 -0.00058 ho hccl1 hccl2 hccl3 CO ho 0.47802 hccl1 -0.00220 0.40493 hccl2 0.00026 0.04393 0.40417 hccl3 -0.00149 0.04353 0.04414 0.40428 CO 0.00026 0.00015 0.00019 0.00010 0.00639 Eigenvalues --- 0.00027 0.11886 0.12877 0.21129 0.25306 Eigenvalues --- 0.26287 0.37713 0.39874 0.39877 0.40788 Eigenvalues --- 0.47782 0.49271 0.68621 0.745061000.00000 RFO step: Lambda=-5.87646952D-07. Quartic linear search produced a step of 0.30433. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.54467 0.00001 -0.00082 0.00074 -0.00008 1.54459 hox 0.23560 0.00002 -0.01223 0.00857 -0.00366 0.23194 hcclh1 2.09393 -0.00005 -0.00023 -0.00078 -0.00101 2.09291 hcclh2 -2.09301 -0.00012 -0.00051 -0.00047 -0.00098 -2.09399 ocxcl 3.06105 -0.00007 -0.00031 -0.00026 -0.00057 3.06048 hoxc 3.29252 0.00001 0.02896 -0.01946 0.00950 3.30201 ccl 3.38688 -0.00015 -0.00034 -0.00038 -0.00072 3.38616 ch1 2.05161 0.00001 0.00016 -0.00013 0.00003 2.05164 ch2 2.05105 0.00004 0.00024 -0.00009 0.00014 2.05119 ch3 2.05137 0.00005 0.00038 -0.00021 0.00018 2.05154 ho 1.82254 -0.00012 0.00001 -0.00027 -0.00025 1.82228 hccl1 1.90693 0.00004 -0.00045 0.00029 -0.00017 1.90677 hccl2 1.91109 0.00009 -0.00033 0.00008 -0.00026 1.91083 hccl3 1.90158 0.00047 0.00137 0.00052 0.00189 1.90347 CO 7.55890 -0.00318 0.00000 0.00000 0.00000 7.55890 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.009495 0.001800 NO RMS Displacement 0.002710 0.001200 NO Predicted change in Energy=-6.919816D-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 1.791879( 1) 3 3 H 1 1.085682( 2) 2 109.250( 9) 4 4 H 1 1.085444( 3) 2 109.483( 10) 3 119.915( 16) 0 5 5 H 1 1.085630( 4) 2 109.061( 11) 3 -119.977( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 4.000000( 6) 6 88.499( 13) 2 175.352( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.964309( 8) 8 13.289( 15) 1 189.191( 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 1.791879 3 1 1.024982 0.000000 -0.357932 4 1 -0.510332 -0.886957 -0.362018 5 1 -0.512690 0.888844 -0.354540 6 -1 -1.000000 0.000000 0.000000 7 8 -0.104797 -0.323994 -3.985479 8 -1 -1.104454 -0.321871 -3.959366 9 1 -1.048695 -0.304435 -4.181863 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.791879 0.000000 3 H 1.085682 2.381654 0.000000 4 H 1.085444 2.384618 1.773105 0.000000 5 H 1.085630 2.379077 1.776089 1.775818 0.000000 6 X 1.000000 2.052031 2.056373 1.075883 1.073878 7 O 4.000000 5.787385 3.813197 3.689289 3.849815 8 X 4.123106 5.865172 4.196240 3.689609 3.848479 9 H 4.322086 6.072729 4.360650 3.901331 4.044703 6 7 8 9 6 X 0.000000 7 O 4.097610 0.000000 8 X 3.973801 1.000000 0.000000 9 H 4.193213 0.964309 0.230039 0.000000 Interatomic angles: Cl2-C1-H3=109.2496 Cl2-C1-H4=109.4826 H3-C1-H4=109.5067 Cl2-C1-H5=109.061 H3-C1-H5=109.7661 H4-C1-H5=109.7591 Cl2-C1-X6= 90. H3-C1-X6=160.7504 H4-C1-X6= 61.9553 H5-C1-X6= 61.8195 Cl2-C1-O7=175.1165 H3-C1-O7= 72.3168 H4-C1-O7= 65.7439 H5-C1-O7= 74.2497 X6-C1-O7= 88.4987 C1-O7-X8= 90. C1-O7-H9=103.1155 X8-O7-H9= 13.2892 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 0.197034 0.048204 0.070722 2 17 1.984825 -0.021325 -0.028263 3 1 -0.121615 1.086060 0.065997 4 1 -0.233082 -0.466888 -0.782430 5 1 -0.126061 -0.430868 0.989794 6 8 -3.801467 0.091101 -0.030017 7 1 -4.031729 -0.843816 0.022916 ---------------------------------------------------------- Rotational constants (GHZ): 121.4343654 1.3060029 1.3035035 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 80.2590015715 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.500D-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) = -574.550971444 A.U. after 9 cycles Convg = 0.7871D-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 0.13148847D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36091721 words. Actual scratch disk usage= 35642818 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 = 0.2219916610D-01 E2= -0.7334090897D-01 alpha-beta T2 = 0.1300092999D+00 E2= -0.4710517118D+00 beta-beta T2 = 0.2219916610D-01 E2= -0.7334090897D-01 ANorm= 0.1083700896D+01 E2 = -0.6177335298D+00 EUMP2 = -0.57516870497413D+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= 3.33D-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 -0.000111716 -0.000134256 -0.002959936 2 17 0.000016721 -0.000043977 -0.000062941 3 1 -0.000004507 -0.000024351 -0.000032624 4 1 0.000024411 -0.000014014 -0.000042669 5 1 -0.000005576 -0.000030761 -0.000065042 6 8 0.000097545 0.000220744 0.003180528 7 1 -0.000016878 0.000026615 -0.000017316 ------------------------------------------------------------------- Cartesian Forces: Max 0.003180528 RMS 0.000950757 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000063( 1) 3 H 1 0.000007( 2) 2 0.000066( 9) 4 H 1 0.000014( 3) 2 0.000083( 10) 3 -0.000054( 16) 0 5 H 1 -0.000001( 4) 2 0.000142( 11) 3 -0.000039( 17) 0 X 1 0.000000( 5) 2 0.000006( 12) 3 0.000046( 18) 0 6 O 1 -0.003174( 6) 6 0.000002( 13) 2 -0.000064( 19) 0 X 7 0.000000( 7) 1 0.000021( 14) 6 0.000048( 20) 0 7 H 7 0.000021( 8) 8 0.000028( 15) 1 0.000011( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003173878 RMS 0.000694333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 4 5 6 7 Trust test= 1.20D+00 RLast= 1.05D-02 DXMaxT set to 5.78D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.61012 hox -0.01871 0.10348 hcclh1 -0.03271 -0.00025 0.25587 hcclh2 0.04185 -0.00079 -0.10730 0.25438 ocxcl -0.00144 0.00085 0.03099 0.01265 0.55776 hoxc 0.01496 0.04063 0.00140 0.00496 0.00198 ccl 0.00181 0.00304 0.00027 -0.00028 -0.00197 ch1 -0.00030 -0.00086 -0.00009 0.00005 0.00042 ch2 -0.00032 -0.00057 -0.00002 0.00014 0.00052 ch3 -0.00039 -0.00103 -0.00014 0.00011 0.00062 ho -0.00168 -0.00303 -0.00066 -0.00049 0.00093 hccl1 0.15862 -0.00087 -0.06491 0.06589 0.00980 hccl2 -0.08361 0.00503 -0.00362 -0.06497 -0.13585 hccl3 -0.07605 0.00522 0.06657 -0.00318 0.14199 CO 0.00000 0.00001 -0.00001 0.00002 0.00002 hoxc ccl ch1 ch2 ch3 hoxc 0.01841 ccl 0.00660 0.26158 ch1 -0.00082 -0.00194 0.40193 ch2 -0.00182 -0.00180 0.00317 0.40192 ch3 -0.00153 -0.00131 0.00305 0.00303 0.40166 ho -0.00259 -0.00192 0.00111 0.00107 0.00066 hccl1 0.00246 0.00282 -0.00154 -0.00158 -0.00154 hccl2 -0.00568 0.00009 -0.00124 -0.00123 -0.00103 hccl3 -0.01645 0.00424 -0.00188 -0.00215 -0.00218 CO -0.00023 0.00040 -0.00057 -0.00058 -0.00059 ho hccl1 hccl2 hccl3 CO ho 0.47804 hccl1 -0.00212 0.40504 hccl2 0.00037 0.04408 0.40439 hccl3 -0.00131 0.04313 0.04361 0.40074 CO 0.00026 0.00015 0.00019 0.00010 0.00639 Eigenvalues --- 0.00041 0.11855 0.12753 0.21111 0.25197 Eigenvalues --- 0.26273 0.37706 0.39874 0.39876 0.40780 Eigenvalues --- 0.47789 0.49150 0.68624 0.745021000.00000 RFO step: Lambda=-6.96788933D-08. Quartic linear search produced a step of 0.47870. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.54459 0.00000 -0.00004 -0.00001 -0.00005 1.54454 hox 0.23194 0.00003 -0.00175 0.00046 -0.00129 0.23065 hcclh1 2.09291 -0.00005 -0.00049 -0.00020 -0.00069 2.09223 hcclh2 -2.09399 -0.00004 -0.00047 -0.00009 -0.00056 -2.09455 ocxcl 3.06048 -0.00006 -0.00027 -0.00005 -0.00033 3.06015 hoxc 3.30201 0.00001 0.00455 -0.00039 0.00416 3.30617 ccl 3.38616 -0.00006 -0.00034 -0.00007 -0.00041 3.38574 ch1 2.05164 0.00001 0.00001 0.00001 0.00003 2.05167 ch2 2.05119 0.00001 0.00007 0.00000 0.00007 2.05126 ch3 2.05154 0.00000 0.00009 -0.00007 0.00002 2.05156 ho 1.82228 0.00002 -0.00012 0.00018 0.00006 1.82234 hccl1 1.90677 0.00007 -0.00008 0.00017 0.00009 1.90686 hccl2 1.91083 0.00008 -0.00012 0.00013 0.00001 1.91084 hccl3 1.90347 0.00014 0.00091 -0.00004 0.00086 1.90434 CO 7.55890 -0.00317 0.00000 0.00000 0.00000 7.55890 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.004158 0.001800 NO RMS Displacement 0.001177 0.001200 YES Predicted change in Energy=-1.313933D-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 1.791659( 1) 3 3 H 1 1.085697( 2) 2 109.255( 9) 4 4 H 1 1.085479( 3) 2 109.483( 10) 3 119.876( 16) 0 5 5 H 1 1.085639( 4) 2 109.110( 11) 3 -120.009( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 4.000000( 6) 6 88.496( 13) 2 175.334( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.964342( 8) 8 13.215( 15) 1 189.430( 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 1.791659 3 1 1.024963 0.000000 -0.358033 4 1 -0.509739 -0.887331 -0.362043 5 1 -0.513038 0.888299 -0.355427 6 -1 -1.000000 0.000000 0.000000 7 8 -0.104997 -0.325295 -3.985368 8 -1 -1.104653 -0.323160 -3.959206 9 1 -1.049187 -0.304977 -4.180427 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.791659 0.000000 3 H 1.085697 2.381539 0.000000 4 H 1.085479 2.384454 1.772761 0.000000 5 H 1.085639 2.379551 1.776100 1.775646 0.000000 6 X 1.000000 2.051839 2.056371 1.076470 1.073562 7 O 4.000000 5.787131 3.813159 3.688928 3.849127 8 X 4.123106 5.864907 4.196205 3.689417 3.847709 9 H 4.320854 6.071213 4.359565 3.900026 4.042523 6 7 8 9 6 X 0.000000 7 O 4.097561 0.000000 8 X 3.973751 1.000000 0.000000 9 H 4.191826 0.964342 0.228793 0.000000 Interatomic angles: Cl2-C1-H3=109.255 Cl2-C1-H4=109.4833 H3-C1-H4=109.4715 Cl2-C1-H5=109.1104 H3-C1-H5=109.7653 H4-C1-H5=109.74 Cl2-C1-X6= 90. H3-C1-X6=160.745 H4-C1-X6= 61.9918 H5-C1-X6= 61.7989 Cl2-C1-O7=175.0978 H3-C1-O7= 72.3149 H4-C1-O7= 65.7249 H5-C1-O7= 74.2134 X6-C1-O7= 88.4959 C1-O7-X8= 90. C1-O7-H9=103.0334 X8-O7-H9= 13.2152 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 0.197141 0.048178 0.071065 2 17 1.984689 -0.021316 -0.028360 3 1 -0.121565 1.086037 0.067518 4 1 -0.233201 -0.465401 -0.782930 5 1 -0.126710 -0.432183 0.989208 6 8 -3.801349 0.091128 -0.030083 7 1 -4.030288 -0.844162 0.022594 ---------------------------------------------------------- Rotational constants (GHZ): 121.4065959 1.3061494 1.3036506 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 80.2637481464 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.497D-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) = -574.550963031 A.U. after 9 cycles Convg = 0.2944D-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 0.13148834D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36091721 words. Actual scratch disk usage= 35642818 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 = 0.2219981369D-01 E2= -0.7334280441D-01 alpha-beta T2 = 0.1300101599D+00 E2= -0.4710564804D+00 beta-beta T2 = 0.2219981369D-01 E2= -0.7334280441D-01 ANorm= 0.1083701890D+01 E2 = -0.6177420892D+00 EUMP2 = -0.57516870512042D+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= 3.08D-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 -0.000089580 -0.000245261 -0.003109983 2 17 -0.000000677 -0.000005372 -0.000016226 3 1 -0.000000201 0.000009297 -0.000016693 4 1 0.000011404 -0.000003097 -0.000022424 5 1 -0.000001280 -0.000004233 0.000003009 6 8 0.000066508 0.000222950 0.003174589 7 1 0.000013826 0.000025716 -0.000012273 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174589 RMS 0.000972837 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000016( 1) 3 H 1 0.000005( 2) 2 0.000032( 9) 4 H 1 0.000005( 3) 2 0.000045( 10) 3 -0.000022( 16) 0 5 H 1 -0.000004( 4) 2 -0.000004( 11) 3 -0.000006( 17) 0 X 1 0.000000( 5) 2 0.000005( 12) 3 0.000046( 18) 0 6 O 1 -0.003173( 6) 6 0.000001( 13) 2 -0.000062( 19) 0 X 7 0.000000( 7) 1 0.000023( 14) 6 0.000048( 20) 0 7 H 7 -0.000011( 8) 8 0.000031( 15) 1 0.000010( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003173080 RMS 0.000692905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 4 5 6 7 8 Trust test= 1.11D+00 RLast= 4.56D-03 DXMaxT set to 5.78D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.61012 hox -0.01862 0.10655 hcclh1 -0.03269 -0.00055 0.25435 hcclh2 0.04188 -0.00062 -0.10839 0.25362 ocxcl -0.00149 -0.00156 0.02905 0.01111 0.55621 hoxc 0.01481 0.03576 0.00519 0.00686 0.01096 ccl 0.00183 0.00244 -0.00103 -0.00126 -0.00336 ch1 -0.00030 -0.00062 0.00008 0.00018 0.00055 ch2 -0.00032 -0.00034 0.00027 0.00036 0.00079 ch3 -0.00039 -0.00116 -0.00013 0.00011 0.00067 ho -0.00170 -0.00340 -0.00075 -0.00058 0.00094 hccl1 0.15864 0.00075 -0.06379 0.06681 0.01046 hccl2 -0.08357 0.00742 -0.00220 -0.06378 -0.13519 hccl3 -0.07616 0.00520 0.06889 -0.00147 0.14476 CO 0.00000 0.00000 -0.00001 0.00002 0.00002 hoxc ccl ch1 ch2 ch3 hoxc 0.01845 ccl 0.01043 0.26053 ch1 -0.00166 -0.00183 0.40192 ch2 -0.00288 -0.00159 0.00315 0.40188 ch3 -0.00127 -0.00129 0.00305 0.00303 0.40166 ho -0.00160 -0.00197 0.00111 0.00108 0.00067 hccl1 -0.00309 0.00355 -0.00158 -0.00170 -0.00158 hccl2 -0.01336 0.00096 -0.00127 -0.00136 -0.00109 hccl3 -0.02084 0.00619 -0.00210 -0.00256 -0.00220 CO -0.00020 0.00040 -0.00057 -0.00057 -0.00059 ho hccl1 hccl2 hccl3 CO ho 0.47806 hccl1 -0.00215 0.40485 hccl2 0.00031 0.04399 0.40448 hccl3 -0.00119 0.04160 0.04172 0.39718 CO 0.00026 0.00016 0.00019 0.00011 0.00639 Eigenvalues --- 0.00231 0.11687 0.12614 0.21096 0.25084 Eigenvalues --- 0.26241 0.37706 0.39874 0.39876 0.40774 Eigenvalues --- 0.47785 0.48896 0.68624 0.745001000.00000 RFO step: Lambda=-2.21405194D-08. Quartic linear search produced a step of 0.25630. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.54454 0.00000 -0.00001 -0.00002 -0.00003 1.54452 hox 0.23065 0.00003 -0.00033 0.00025 -0.00008 0.23057 hcclh1 2.09223 -0.00002 -0.00018 0.00000 -0.00018 2.09205 hcclh2 -2.09455 -0.00001 -0.00014 0.00001 -0.00014 -2.09468 ocxcl 3.06015 -0.00006 -0.00008 -0.00007 -0.00016 3.05999 hoxc 3.30617 0.00001 0.00107 0.00010 0.00117 3.30734 ccl 3.38574 -0.00002 -0.00011 -0.00002 -0.00013 3.38562 ch1 2.05167 0.00001 0.00001 0.00001 0.00002 2.05169 ch2 2.05126 0.00000 0.00002 0.00001 0.00002 2.05128 ch3 2.05156 0.00000 0.00000 -0.00001 -0.00001 2.05155 ho 1.82234 -0.00001 0.00002 -0.00004 -0.00002 1.82232 hccl1 1.90686 0.00003 0.00002 0.00007 0.00009 1.90695 hccl2 1.91084 0.00005 0.00000 0.00006 0.00007 1.91091 hccl3 1.90434 0.00000 0.00022 -0.00009 0.00013 1.90447 CO 7.55890 -0.00317 0.00000 0.00000 0.00000 7.55890 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001166 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-1.753730D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! ocx 88.4959 -DE/DX = 0. ! ! hox 13.2152 -DE/DX = 0. ! ! hcclh1 119.8758 -DE/DX = 0. ! ! hcclh2 -120.0086 -DE/DX = 0. ! ! ocxcl 175.3337 -DE/DX = -0.0001 ! ! hoxc 189.4297 -DE/DX = 0. ! ! ccl 1.7917 -DE/DX = 0. ! ! ch1 1.0857 -DE/DX = 0. ! ! ch2 1.0855 -DE/DX = 0. ! ! ch3 1.0856 -DE/DX = 0. ! ! ho 0.9643 -DE/DX = 0. ! ! hccl1 109.255 -DE/DX = 0. ! ! hccl2 109.4833 -DE/DX = 0. ! ! hccl3 109.1104 -DE/DX = 0. ! ! CO 4. -DE/DX = -0.0032 ! ------------------------------------------------------------------------ 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 1.791659( 1) 3 3 H 1 1.085697( 2) 2 109.255( 9) 4 4 H 1 1.085479( 3) 2 109.483( 10) 3 119.876( 16) 0 5 5 H 1 1.085639( 4) 2 109.110( 11) 3 -120.009( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 4.000000( 6) 6 88.496( 13) 2 175.334( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.964342( 8) 8 13.215( 15) 1 189.430( 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 1.791659 3 1 1.024963 0.000000 -0.358033 4 1 -0.509739 -0.887331 -0.362043 5 1 -0.513038 0.888299 -0.355427 6 -1 -1.000000 0.000000 0.000000 7 8 -0.104997 -0.325295 -3.985368 8 -1 -1.104653 -0.323160 -3.959206 9 1 -1.049187 -0.304977 -4.180427 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.791659 0.000000 3 H 1.085697 2.381539 0.000000 4 H 1.085479 2.384454 1.772761 0.000000 5 H 1.085639 2.379551 1.776100 1.775646 0.000000 6 X 1.000000 2.051839 2.056371 1.076470 1.073562 7 O 4.000000 5.787131 3.813159 3.688928 3.849127 8 X 4.123106 5.864907 4.196205 3.689417 3.847709 9 H 4.320854 6.071213 4.359565 3.900026 4.042523 6 7 8 9 6 X 0.000000 7 O 4.097561 0.000000 8 X 3.973751 1.000000 0.000000 9 H 4.191826 0.964342 0.228793 0.000000 Interatomic angles: Cl2-C1-H3=109.255 Cl2-C1-H4=109.4833 H3-C1-H4=109.4715 Cl2-C1-H5=109.1104 H3-C1-H5=109.7653 H4-C1-H5=109.74 Cl2-C1-X6= 90. H3-C1-X6=160.745 H4-C1-X6= 61.9918 H5-C1-X6= 61.7989 Cl2-C1-O7=175.0978 H3-C1-O7= 72.3149 H4-C1-O7= 65.7249 H5-C1-O7= 74.2134 X6-C1-O7= 88.4959 C1-O7-X8= 90. C1-O7-H9=103.0334 X8-O7-H9= 13.2152 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 0.197141 0.048178 0.071065 2 17 1.984689 -0.021316 -0.028360 3 1 -0.121565 1.086037 0.067518 4 1 -0.233201 -0.465401 -0.782930 5 1 -0.126710 -0.432183 0.989208 6 8 -3.801349 0.091128 -0.030083 7 1 -4.030288 -0.844162 0.022594 ---------------------------------------------------------- Rotational constants (GHZ): 121.4065959 1.3061494 1.3036506 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 80.2637481464 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.71726 -20.19603 -11.16760 -10.44392 -7.91218 Alpha occ. eigenvalues -- -7.90955 -7.90955 -1.01721 -0.91479 -0.79481 Alpha occ. eigenvalues -- -0.49341 -0.49223 -0.43341 -0.32964 -0.32939 Alpha occ. eigenvalues -- -0.26289 -0.12110 -0.12090 Alpha virt. eigenvalues -- 0.16855 0.20490 0.21237 0.21397 0.25366 Alpha virt. eigenvalues -- 0.25618 0.29159 0.33683 0.37453 0.38347 Alpha virt. eigenvalues -- 0.38644 0.42635 0.45915 0.48925 0.49402 Alpha virt. eigenvalues -- 0.50133 0.60506 0.64592 0.64709 0.67144 Alpha virt. eigenvalues -- 0.71507 0.71512 0.82581 0.91151 0.91498 Alpha virt. eigenvalues -- 0.95111 0.98842 1.15341 1.17779 1.17831 Alpha virt. eigenvalues -- 1.26668 1.26674 1.27490 1.50860 1.51245 Alpha virt. eigenvalues -- 1.51891 1.54353 1.59139 1.61543 1.81930 Alpha virt. eigenvalues -- 1.90067 1.90110 1.92260 1.92477 1.94751 Alpha virt. eigenvalues -- 2.10383 2.10499 2.11510 2.39484 2.55168 Alpha virt. eigenvalues -- 2.55227 2.66781 2.78944 2.79004 2.85661 Alpha virt. eigenvalues -- 2.88794 2.90689 2.91059 2.98247 2.98521 Alpha virt. eigenvalues -- 3.07806 3.27068 3.57345 3.57516 3.73772 Alpha virt. eigenvalues -- 3.88143 3.88176 4.23818 4.24141 4.58342 Alpha virt. eigenvalues -- 5.86385 5.89128 6.37373 10.54269 25.13999 Alpha virt. eigenvalues -- 26.82336 26.82357 27.30846 51.88535 219.39821 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.229208 0.096486 0.400120 0.398851 0.398873 0.020619 2 Cl 0.096486 17.054831 -0.045724 -0.043469 -0.047494 0.001868 3 H 0.400120 -0.045724 0.508876 -0.019521 -0.021202 -0.000895 4 H 0.398851 -0.043469 -0.019521 0.499619 -0.020257 -0.002566 5 H 0.398873 -0.047494 -0.021202 -0.020257 0.520082 -0.002180 6 O 0.020619 0.001868 -0.000895 -0.002566 -0.002180 8.905039 7 H 0.001009 0.000074 0.000024 0.000068 0.000023 0.174747 7 1 C 0.001009 2 Cl 0.000074 3 H 0.000024 4 H 0.000068 5 H 0.000023 6 O 0.174747 7 H 0.703437 Total atomic charges: 1 1 C -0.545167 2 Cl -0.016571 3 H 0.178322 4 H 0.187276 5 H 0.172154 6 O -1.096632 7 H 0.120617 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007414 2 Cl -0.016571 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 O -0.976014 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 844.0780 Charge= -1.0000 electrons Dipole moment (Debye): X= 14.5479 Y= -1.5609 Z= 0.3306 Tot= 14.6351 Quadrupole moment (Debye-Ang): XX= -101.6358 YY= -27.9055 ZZ= -29.9652 XY= 7.0517 XZ= -0.7486 YZ= -0.0619 Octapole moment (Debye-Ang**2): XXX= 264.1650 YYY= -0.3947 ZZZ= 0.5114 XYY= 0.4206 XXY= -29.2941 XXZ= 3.0690 XZZ= 8.2905 YZZ= -1.2540 YYZ= 0.0530 XYZ= 0.2238 Hexadecapole moment (Debye-Ang**3): XXXX= -2094.5366 YYYY= -41.2014 ZZZZ= -42.8447 XXXY= 122.5290 XXXZ= -14.5301 YYYX= 6.5283 YYYZ= -0.0385 ZZZX= -0.8773 ZZZY= -0.2846 XXYY= -178.9274 XXZZ= -209.3811 YYZZ= -14.3243 XXYZ= -0.9701 YYXZ= -0.1196 ZZXY= 2.1605 N-N= 8.026374814641D+01 E-N=-1.532976673651D+03 KE= 5.744790066719D+02 1\1\GINC-SHIVA\POpt\RMP2-FU\6-311+G(d,p)\C1H4Cl1O1(1-)\GLASER\25-Feb-1 998\1\\# MP2(FULL)/6-311+G** OPT=Z-MATRIX\\MP2(full)/6-311+G**, SN2(Me Cl by hydroxide)\\-1,1\C\Cl,1,ccl\H,1,ch1,2,hccl1\H,1,ch2,2,hccl2,3,hc clh1,0\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=88.49585066\ho x=13.21516072\hcclh1=119.8757601\hcclh2=-120.00862455\ocxcl=175.333729 05\hoxc=189.42972971\ccl=1.79165921\ch1=1.0856966\ch2=1.08547931\ch3=1 .08563915\ho=0.96434208\hccl1=109.25499134\hccl2=109.48332502\hccl3=10 9.11040988\CO=4.\\Version=SGI-G94RevC.3\HF=-574.550963\MP2=-575.168705 1\RMSD=2.944e-09\RMSF=9.728e-04\Dipole=-0.3858667,0.4320159,5.7765203\ PG=C01 [X(C1H4Cl1O1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 52 minutes 28.3 seconds. File lengths (MBytes): RWF= 285 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94