Entering Gaussian System, Link 0=g94 Input=path2_22.com Output=path2_22.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-26490.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 26492. 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 4-Mar-1998 *************************************** %chk=/itchy-tmp/path2_22 %mem=16000000 %rwf=/itchy-tmp/path2_22 %d2e=/itchy-tmp/path2_22 %int=/itchy-tmp/path2_22 Default route: MaxDisk=1800000000 ----------------------------------------------- # MP2(full)/6-311+G** opt=(z-matrix) optcyc=100 ----------------------------------------------- 1/6=100,10=7,38=1/1,3; 2/12=2,17=6,18=5/2; 3/5=4,6=6,7=111,11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4/2; 8/6=4,23=2,27=1800000000/1; 9/15=2,16=-3,27=1800000000/6; 10/5=1/2; 7/12=2,29=1/1,2,3,16; 6/7=2,8=2,9=2,10=2/1; 1/6=100,10=7/3(1); 99//99; 2//2; 3/5=4,6=6,7=111,11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4/2; 8/6=4,23=2,27=1800000000/1; 9/15=2,16=-3,27=1800000000/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/6=100/3(-8); 2//2; 3/5=4,6=6,7=111,11=9,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------------------------------- MP2(full)/6-311+G**, SN2(MeCl by hydroxide) ------------------------------------------- Symbolic Z-matrix: Charge =-1 Multiplicity = 1 C O 1 CO H 1 CH1 2 HCO1 H 1 CH2 2 HCO2 3 hcoh1 0 H 1 CH3 2 HCO3 3 hcoh2 0 x 1 1. 2 90. 3 180. 0 Cl 1 CCl 6 ClCX 2 ClcxO 0 H 2 HO 1 hoc 3 hoch 0 Variables: clcx 89.55809 hoc 105.51694 hcoh1 122.24696 hcoh2 -118.84663 clcxo 180.7683 hoch -61.35258 ch1 1.08128 ch2 1.08124 ch3 1.07878 ho 0.95885 hco1 108.35334 hco2 108.35329 hco3 103.97323 CO 1.49209 Constants: CCl 2.2 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! clcx 89.5581 estimate D2E/DX2 ! ! hoc 105.5169 estimate D2E/DX2 ! ! hcoh1 122.247 estimate D2E/DX2 ! ! hcoh2 -118.8466 estimate D2E/DX2 ! ! clcxo 180.7683 estimate D2E/DX2 ! ! hoch -61.3526 estimate D2E/DX2 ! ! ch1 1.0813 estimate D2E/DX2 ! ! ch2 1.0812 estimate D2E/DX2 ! ! ch3 1.0788 estimate D2E/DX2 ! ! ho 0.9589 estimate D2E/DX2 ! ! hco1 108.3533 estimate D2E/DX2 ! ! hco2 108.3533 estimate D2E/DX2 ! ! hco3 103.9732 estimate D2E/DX2 ! ! CO 1.4921 estimate D2E/DX2 ! ! CCl 2.2 Frozen ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.492092( 1) 3 3 H 1 1.081278( 2) 2 108.353( 8) 4 4 H 1 1.081238( 3) 2 108.353( 9) 3 122.247( 14) 0 5 5 H 1 1.078783( 4) 2 103.973( 10) 3 -118.847( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.200000( 6) 6 89.558( 12) 2 180.768( 17) 0 8 7 H 2 0.958851( 7) 1 105.517( 13) 3 -61.353( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.492092 3 1 1.026276 0.000000 -0.340469 4 1 -0.547570 -0.867948 -0.340455 5 1 -0.505075 0.916960 -0.260492 6 -1 -1.000000 0.000000 0.000000 7 17 -0.016968 0.029499 -2.199737 8 1 0.442936 -0.810805 1.748607 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.492092 0.000000 3 H 1.081278 2.100363 0.000000 4 H 1.081238 2.100333 1.797311 0.000000 5 H 1.078783 2.041438 1.786687 1.787203 0.000000 6 X 1.000000 1.796201 2.054681 1.036309 1.074068 7 Cl 2.200000 3.691986 2.132160 2.131637 2.187808 8 H 1.977681 0.958851 2.315584 2.312693 2.814316 6 7 8 6 X 0.000000 7 Cl 2.409578 0.000000 8 H 2.407716 4.062886 0.000000 Interatomic angles: O2-C1-H3=108.3533 O2-C1-H4=108.3533 H3-C1-H4=112.4279 O2-C1-H5=103.9732 H3-C1-H5=111.6134 H4-C1-H5=111.6653 O2-C1-X6= 90. H3-C1-X6=161.6467 H4-C1-X6= 59.5738 H5-C1-X6= 62.0831 O2-C1-Cl7=179.1137 H3-C1-Cl7= 72.0903 H4-C1-Cl7= 72.0625 H5-C1-Cl7= 75.1406 X6-C1-Cl7= 89.5581 C1-O2-H8=105.5169 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 -0.703572 0.033729 0.000160 2 8 -2.194690 0.087648 -0.000231 3 1 -0.381306 -0.469290 0.901426 4 1 -0.381178 -0.478407 -0.895862 5 1 -0.405419 1.070481 -0.004540 6 17 1.495958 -0.011762 -0.000049 7 1 -2.484424 -0.826381 0.000698 ---------------------------------------------------------- Rotational constants (GHZ): 125.3150317 2.9871395 2.9734787 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,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 98.2901810488 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.855D-03 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) = -574.565694539 A.U. after 13 cycles Convg = 0.5851D-08 -V/T = 1.9992 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 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37680653 words. Actual scratch disk usage= 37212133 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 = 0.2103326106D-01 E2= -0.7360658576D-01 alpha-beta T2 = 0.1213196111D+00 E2= -0.4650084608D+00 beta-beta T2 = 0.2103326106D-01 E2= -0.7360658576D-01 ANorm= 0.1078603789D+01 E2 = -0.6122216323D+00 EUMP2 = -0.57517791617122D+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= 5.13D-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 0.000437060 -0.000603490 0.060182844 2 8 -0.000359931 0.000624931 0.015109013 3 1 0.001949557 -0.000614609 0.012499010 4 1 -0.000568021 -0.001950718 0.012501784 5 1 -0.000516427 0.000853694 0.011549886 6 17 -0.001215467 0.002158675 -0.112348180 7 1 0.000273229 -0.000468483 0.000505644 ------------------------------------------------------------------- Cartesian Forces: Max 0.112348180 RMS 0.028397983 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.015615( 1) 3 H 1 -0.002085( 2) 2 -0.025495( 8) 4 H 1 -0.002083( 3) 2 -0.025501( 9) 3 -0.001087( 14) 0 5 H 1 -0.001822( 4) 2 -0.023340( 10) 3 -0.000080( 15) 0 X 1 0.000000( 5) 2 -0.001450( 11) 3 0.000001( 16) 0 6 Cl 1 0.112373( 6) 6 -0.001450( 12) 2 0.002711( 17) 0 7 H 2 0.000658( 7) 1 0.000620( 13) 3 0.000027( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.112373057 RMS 0.028618289 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.50443 -20.37010 -11.08004 -10.23471 -7.70175 Alpha occ. eigenvalues -- -7.70083 -7.70083 -1.15999 -0.81823 -0.70042 Alpha occ. eigenvalues -- -0.49944 -0.43990 -0.40509 -0.34212 -0.28495 Alpha occ. eigenvalues -- -0.16534 -0.16235 -0.13984 Alpha virt. eigenvalues -- 0.20239 0.24123 0.24396 0.24824 0.29264 Alpha virt. eigenvalues -- 0.30447 0.30638 0.39879 0.40761 0.43941 Alpha virt. eigenvalues -- 0.44675 0.46431 0.47117 0.47894 0.48936 Alpha virt. eigenvalues -- 0.56380 0.63194 0.70367 0.72724 0.79440 Alpha virt. eigenvalues -- 0.84065 0.84219 0.87834 0.98656 0.99234 Alpha virt. eigenvalues -- 1.04083 1.11096 1.22040 1.33518 1.34994 Alpha virt. eigenvalues -- 1.44291 1.45124 1.45465 1.45914 1.48199 Alpha virt. eigenvalues -- 1.51609 1.61310 1.65907 1.69351 1.79704 Alpha virt. eigenvalues -- 1.87626 1.88643 1.97207 1.98059 2.02509 Alpha virt. eigenvalues -- 2.14411 2.18899 2.28623 2.51659 2.60117 Alpha virt. eigenvalues -- 2.60682 2.66970 2.85657 2.86661 2.92052 Alpha virt. eigenvalues -- 2.94835 3.04161 3.04693 3.07318 3.09176 Alpha virt. eigenvalues -- 3.21647 3.45555 3.52395 3.61421 3.73312 Alpha virt. eigenvalues -- 3.80370 4.34374 4.39379 4.48609 4.58661 Alpha virt. eigenvalues -- 5.74623 6.07685 6.33160 10.69772 25.26692 Alpha virt. eigenvalues -- 26.98937 26.99234 27.32078 51.78890 219.55848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.158885 -0.130442 0.521761 0.522007 0.515082 -0.239765 2 O -0.130442 8.564951 -0.090769 -0.090878 -0.104537 0.125652 3 H 0.521761 -0.090769 0.630844 -0.024290 -0.012218 -0.153812 4 H 0.522007 -0.090878 -0.024290 0.631000 -0.012081 -0.154067 5 H 0.515082 -0.104537 -0.012218 -0.012081 0.590287 -0.137958 6 Cl -0.239765 0.125652 -0.153812 -0.154067 -0.137958 18.327873 7 H -0.000194 0.238065 -0.005160 -0.005160 0.013358 -0.003764 7 1 C -0.000194 2 O 0.238065 3 H -0.005160 4 H -0.005160 5 H 0.013358 6 Cl -0.003764 7 H 0.554498 Total atomic charges: 1 1 C -0.347334 2 O -0.512042 3 H 0.133643 4 H 0.133469 5 H 0.148067 6 Cl -0.764159 7 H 0.208356 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.067845 2 O -0.303686 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.764159 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 404.4231 Charge= -1.0000 electrons Dipole moment (Debye): X= -4.1564 Y= -1.5047 Z= 0.0023 Tot= 4.4204 Quadrupole moment (Debye-Ang): XX= -52.0180 YY= -28.6098 ZZ= -30.3817 XY= 4.6260 XZ= -0.0050 YZ= -0.0007 Octapole moment (Debye-Ang**2): XXX= -17.8524 YYY= -0.6550 ZZZ= 0.0115 XYY= -8.8915 XXY= -11.7810 XXZ= 0.0141 XZZ= -4.5708 YZZ= -0.8734 YYZ= -0.0091 XYZ= 0.0036 Hexadecapole moment (Debye-Ang**3): XXXX= -564.3594 YYYY= -44.8222 ZZZZ= -44.8846 XXXY= 32.8987 XXXZ= -0.0338 YYYX= 5.1374 YYYZ= -0.0024 ZZZX= -0.0022 ZZZY= 0.0003 XXYY= -83.0848 XXZZ= -93.3489 YYZZ= -15.2558 XXYZ= -0.0092 YYXZ= -0.0019 ZZXY= 1.0514 N-N= 9.829018104876D+01 E-N=-1.571930084329D+03 KE= 5.750390911891D+02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 15.24515 hoc 0.00000 0.16000 hcoh1 -0.03881 0.00000 0.27765 hcoh2 0.03931 0.00000 -0.12158 0.29038 clcxo 8.44840 0.00000 0.02144 0.02158 5.41411 hoch 0.26539 0.00000 0.00474 0.00474 0.15263 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 hco1 0.16009 0.00000 -0.06489 0.05605 -0.00133 hco2 -0.08429 0.00000 -0.00712 -0.05609 -0.13611 hco3 -0.07722 0.00000 0.06220 -0.00007 0.14026 CO 0.00000 0.00000 0.00000 0.00000 0.00000 CCl 0.00000 0.00000 0.00000 0.00000 0.00000 hoch ch1 ch2 ch3 ho hoch 0.01894 ch1 0.00000 0.35840 ch2 0.00000 0.00000 0.35845 ch3 0.00000 0.00000 0.00000 0.36142 ho 0.00000 0.00000 0.00000 0.00000 0.55721 hco1 0.00000 0.00000 0.00000 0.00000 0.00000 hco2 0.00000 0.00000 0.00000 0.00000 0.00000 hco3 0.00000 0.00000 0.00000 0.00000 0.00000 CO 0.00000 0.00000 0.00000 0.00000 0.00000 CCl 0.00000 0.00000 0.00000 0.00000 0.00000 hco1 hco2 hco3 CO CCl hco1 0.38930 hco2 0.04292 0.38936 hco3 0.03247 0.03253 0.38776 CO 0.00000 0.00000 0.00000 0.33221 CCl 0.00000 0.00000 0.00000 0.00000 0.09474 Eigenvalues --- 0.01392 0.14133 0.16000 0.23690 0.29659 Eigenvalues --- 0.33221 0.35840 0.35845 0.36142 0.45799 Eigenvalues --- 0.46405 0.55721 0.69114 20.110741000.00000 RFO step: Lambda=-4.75224839D-03. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.56308 -0.00145 0.00000 -0.00282 -0.00282 1.56026 hoc 1.84162 0.00062 0.00000 0.00376 0.00376 1.84538 hcoh1 2.13361 -0.00109 0.00000 -0.00894 -0.00894 2.12467 hcoh2 -2.07426 -0.00008 0.00000 -0.00401 -0.00401 -2.07828 clcxo 3.15500 0.00271 0.00000 0.00478 0.00478 3.15978 hoch -1.07080 0.00003 0.00000 0.00455 0.00455 -1.06625 ch1 2.04332 -0.00209 0.00000 -0.00574 -0.00574 2.03758 ch2 2.04324 -0.00208 0.00000 -0.00573 -0.00573 2.03751 ch3 2.03860 -0.00182 0.00000 -0.00497 -0.00497 2.03363 ho 1.81197 0.00066 0.00000 0.00117 0.00117 1.81314 hco1 1.89112 -0.02549 0.00000 -0.05430 -0.05430 1.83682 hco2 1.89112 -0.02550 0.00000 -0.05424 -0.05424 1.83688 hco3 1.81468 -0.02334 0.00000 -0.05132 -0.05132 1.76336 CO 2.81965 0.01561 0.00000 0.04634 0.04634 2.86598 CCl 4.15740 0.11237 0.00000 0.00000 0.00000 4.15740 Item Value Threshold Converged? Maximum Force 0.025501 0.000450 NO RMS Force 0.012283 0.000300 NO Maximum Displacement 0.054300 0.001800 NO RMS Displacement 0.026988 0.001200 NO Predicted change in Energy=-2.350161D-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 O 1 1.516614( 1) 3 3 H 1 1.078240( 2) 2 105.242( 8) 4 4 H 1 1.078204( 3) 2 105.245( 9) 3 121.735( 14) 0 5 5 H 1 1.076150( 4) 2 101.033( 10) 3 -119.077( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.200000( 6) 6 89.396( 12) 2 181.042( 17) 0 8 7 H 2 0.959471( 7) 1 105.733( 13) 3 -61.092( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.516614 3 1 1.040311 0.000000 -0.283469 4 1 -0.547160 -0.884735 -0.283518 5 1 -0.513319 0.923141 -0.205945 6 -1 -1.000000 0.000000 0.000000 7 17 -0.023177 0.040004 -2.199514 8 1 0.446442 -0.808450 1.776772 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.516614 0.000000 3 H 1.078240 2.079073 0.000000 4 H 1.078204 2.079090 1.817366 0.000000 5 H 1.076150 2.020618 1.808857 1.809856 0.000000 6 X 1.000000 1.816623 2.059908 1.033539 1.063702 7 Cl 2.200000 3.716416 2.191766 2.191060 2.234835 8 H 2.002454 0.959471 2.291476 2.288637 2.801913 6 7 8 6 X 0.000000 7 Cl 2.406999 0.000000 8 H 2.429548 4.092831 0.000000 Interatomic angles: O2-C1-H3=105.2422 O2-C1-H4=105.2454 H3-C1-H4=114.8656 O2-C1-H5=101.0329 H3-C1-H5=114.1989 H4-C1-H5=114.2997 O2-C1-X6= 90. H3-C1-X6=164.7578 H4-C1-X6= 59.5043 H5-C1-X6= 61.5106 O2-C1-Cl7=178.7958 H3-C1-Cl7= 75.364 H4-C1-Cl7= 75.3259 H5-C1-Cl7= 77.7632 X6-C1-Cl7= 89.3964 C1-O2-H8=105.7326 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 -0.692348 0.030168 0.000183 2 8 -2.207770 0.090294 -0.000358 3 1 -0.429300 -0.481926 0.911866 4 1 -0.429012 -0.492295 -0.905470 5 1 -0.444689 1.077422 -0.004737 6 17 1.507270 -0.010846 -0.000065 7 1 -2.504337 -0.822191 0.001203 ---------------------------------------------------------- Rotational constants (GHZ): 123.0607517 2.9497535 2.9364177 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,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 97.6135637559 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.809D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.569661281 A.U. after 11 cycles Convg = 0.3185D-08 -V/T = 1.9993 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 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37638848 words. Actual scratch disk usage= 37170751 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 = 0.2105084808D-01 E2= -0.7343940399D-01 alpha-beta T2 = 0.1216692179D+00 E2= -0.4650021869D+00 beta-beta T2 = 0.2105084808D-01 E2= -0.7343940399D-01 ANorm= 0.1078782144D+01 E2 = -0.6118809949D+00 EUMP2 = -0.57518154227557D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 2.89D-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 0.001239471 -0.001937371 0.068802280 2 8 -0.000395571 0.000678655 0.014649526 3 1 0.001287787 -0.000141831 0.005573080 4 1 -0.000629515 -0.001111403 0.005582438 5 1 -0.000445744 0.000636687 0.005385273 6 17 -0.001238005 0.002175789 -0.100108665 7 1 0.000181578 -0.000300525 0.000116068 ------------------------------------------------------------------- Cartesian Forces: Max 0.100108665 RMS 0.026795127 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.014766( 1) 3 H 1 -0.000223( 2) 2 -0.011646( 8) 4 H 1 -0.000236( 3) 2 -0.011658( 9) 3 -0.000097( 14) 0 5 H 1 -0.000272( 4) 2 -0.011050( 10) 3 -0.000160( 15) 0 X 1 0.000000( 5) 2 -0.000761( 11) 3 0.000002( 16) 0 6 Cl 1 0.100139( 6) 6 -0.000761( 12) 2 0.001476( 17) 0 7 H 2 0.000369( 7) 1 0.000030( 13) 3 0.000024( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.100139164 RMS 0.024316434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.54D+00 RLast= 1.05D-01 DXMaxT set to 3.14D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 15.24496 hoc 0.00013 0.16000 hcoh1 -0.03913 0.00001 0.27761 hcoh2 0.03915 0.00003 -0.12165 0.29033 clcxo 8.44875 -0.00025 0.02205 0.02187 5.41347 hoch 0.26555 0.00000 0.00475 0.00477 0.15233 ch1 -0.00022 0.00004 -0.00009 -0.00007 0.00042 ch2 -0.00022 0.00004 -0.00010 -0.00008 0.00043 ch3 -0.00020 0.00005 -0.00011 -0.00008 0.00039 ho 0.00009 -0.00006 0.00015 0.00007 -0.00016 hco1 0.15677 0.00199 -0.06968 0.05361 0.00477 hco2 -0.08762 0.00199 -0.01192 -0.05854 -0.13001 hco3 -0.08037 0.00189 0.05765 -0.00239 0.14603 CO 0.00346 -0.00253 0.00607 0.00297 -0.00626 CCl -0.00158 0.00211 -0.00501 -0.00225 0.00267 hoch ch1 ch2 ch3 ho hoch 0.01894 ch1 0.00004 0.35830 ch2 0.00004 -0.00011 0.35834 ch3 0.00005 -0.00011 -0.00011 0.36131 ho -0.00008 0.00011 0.00011 0.00010 0.55717 hco1 0.00238 -0.00348 -0.00351 -0.00321 0.00151 hco2 0.00238 -0.00348 -0.00351 -0.00321 0.00151 hco3 0.00226 -0.00330 -0.00333 -0.00304 0.00143 CO -0.00304 0.00424 0.00426 0.00384 -0.00155 CCl 0.00255 -0.00321 -0.00321 -0.00279 0.00066 hco1 hco2 hco3 CO CCl hco1 0.33271 hco2 -0.01368 0.33276 hco3 -0.02113 -0.02107 0.33700 CO 0.06030 0.06028 0.05708 0.27052 CCl -0.03040 -0.03037 -0.02873 0.02594 0.09474 Eigenvalues --- 0.01372 0.13795 0.15933 0.18152 0.23766 Eigenvalues --- 0.29708 0.35842 0.35859 0.36144 0.38778 Eigenvalues --- 0.46129 0.55720 0.69069 20.110741000.00000 RFO step: Lambda=-8.50957260D-04. Quartic linear search produced a step of 1.25723. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.56026 -0.00076 -0.00355 -0.00112 -0.00467 1.55559 hoc 1.84538 0.00003 0.00473 -0.00316 0.00157 1.84695 hcoh1 2.12467 -0.00010 -0.01124 0.00282 -0.00842 2.11625 hcoh2 -2.07828 -0.00016 -0.00505 -0.00093 -0.00598 -2.08425 clcxo 3.15978 0.00148 0.00600 0.00144 0.00745 3.16722 hoch -1.06625 0.00002 0.00573 0.01693 0.02265 -1.04360 ch1 2.03758 -0.00022 -0.00722 0.00499 -0.00223 2.03535 ch2 2.03751 -0.00024 -0.00721 0.00489 -0.00232 2.03519 ch3 2.03363 -0.00027 -0.00625 0.00383 -0.00242 2.03121 ho 1.81314 0.00037 0.00147 0.00018 0.00165 1.81479 hco1 1.83682 -0.01165 -0.06827 0.00538 -0.06289 1.77394 hco2 1.83688 -0.01166 -0.06820 0.00433 -0.06387 1.77301 hco3 1.76336 -0.01105 -0.06452 -0.00019 -0.06471 1.69865 CO 2.86598 0.01477 0.05826 0.05238 0.11064 2.97663 CCl 4.15740 0.10014 0.00000 0.00000 0.00000 4.15740 Item Value Threshold Converged? Maximum Force 0.014766 0.000450 NO RMS Force 0.006627 0.000300 NO Maximum Displacement 0.110641 0.001800 NO RMS Displacement 0.040972 0.001200 NO Predicted change in Energy=-2.177187D-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 O 1 1.575163( 1) 3 3 H 1 1.077061( 2) 2 101.639( 8) 4 4 H 1 1.076978( 3) 2 101.586( 9) 3 121.252( 14) 0 5 5 H 1 1.074868( 4) 2 97.325( 10) 3 -119.419( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.200000( 6) 6 89.129( 12) 2 181.469( 17) 0 8 7 H 2 0.960345( 7) 1 105.823( 13) 3 -59.794( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.575163 3 1 1.054915 0.000000 -0.217291 4 1 -0.547355 -0.901941 -0.216302 5 1 -0.523657 0.928623 -0.137050 6 -1 -1.000000 0.000000 0.000000 7 17 -0.033457 0.056378 -2.199023 8 1 0.464857 -0.798503 1.837010 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.575163 0.000000 3 H 1.077061 2.079840 0.000000 4 H 1.076978 2.079048 1.838686 0.000000 5 H 1.074868 2.016986 1.833212 1.832433 0.000000 6 X 1.000000 1.865781 2.066371 1.032072 1.052629 7 Cl 2.200000 3.774755 2.261635 2.261338 2.291907 8 H 2.056284 0.960345 2.281650 2.291585 2.803041 6 7 8 6 X 0.000000 7 Cl 2.402725 0.000000 8 H 2.481535 4.155563 0.000000 Interatomic angles: O2-C1-H3=101.639 O2-C1-H4=101.5862 H3-C1-H4=117.2106 O2-C1-H5= 97.3254 H3-C1-H5=116.8362 H4-C1-H5=116.7642 O2-C1-X6= 90. H3-C1-X6=168.361 H4-C1-X6= 59.4539 H5-C1-X6= 60.8444 O2-C1-Cl7=178.2924 H3-C1-Cl7= 79.2363 H4-C1-Cl7= 79.2211 H5-C1-Cl7= 80.9674 X6-C1-Cl7= 89.1286 C1-O2-H8=105.8226 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 0.671486 0.023811 -0.000203 2 8 2.245063 0.094466 -0.000039 3 1 0.478368 -0.517337 -0.911205 4 1 0.477862 -0.488265 0.927251 5 1 0.486760 1.082564 -0.016268 6 17 -1.528265 -0.009337 0.000032 7 1 2.548091 -0.816816 0.001203 ---------------------------------------------------------- Rotational constants (GHZ): 120.7180195 2.8677008 2.8550760 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,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 96.2613188896 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.748D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.571121743 A.U. after 14 cycles Convg = 0.2645D-08 -V/T = 1.9994 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 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37624901 words. Actual scratch disk usage= 37157017 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 = 0.2125547655D-01 E2= -0.7340399645D-01 alpha-beta T2 = 0.1230554505D+00 E2= -0.4658071303D+00 beta-beta T2 = 0.2125547655D-01 E2= -0.7340399645D-01 ANorm= 0.1079614007D+01 E2 = -0.6126151232D+00 EUMP2 = -0.57518373686652D+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= 3.91D-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 0.001810756 -0.003464206 0.077337356 2 8 -0.000415686 0.000970853 0.006973923 3 1 -0.000104674 0.000391650 0.000014361 4 1 -0.000209648 0.000217693 -0.000018638 5 1 -0.000012254 0.000130360 0.000072099 6 17 -0.001259251 0.002180430 -0.083824946 7 1 0.000190758 -0.000426781 -0.000554153 ------------------------------------------------------------------- Cartesian Forces: Max 0.083824946 RMS 0.024956975 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.006420( 1) 3 H 1 -0.000105( 2) 2 0.000014( 8) 4 H 1 -0.000072( 3) 2 0.000069( 9) 3 0.000582( 14) 0 5 H 1 0.000109( 4) 2 -0.000176( 10) 3 0.000107( 15) 0 X 1 0.000000( 5) 2 0.000067( 11) 3 0.000004( 16) 0 6 Cl 1 0.083863( 6) 6 0.000067( 12) 2 0.000130( 17) 0 7 H 2 0.000296( 7) 1 -0.001198( 13) 3 -0.000087( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.083862747 RMS 0.019827232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 1.01D+00 RLast= 1.59D-01 DXMaxT set to 4.43D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 15.24495 hoc -0.00008 0.16023 hcoh1 -0.03890 -0.00056 0.27861 hcoh2 0.03923 -0.00030 -0.12117 0.29053 clcxo 8.44881 0.00006 0.02177 0.02181 5.41331 hoch 0.26543 0.00095 0.00353 0.00429 0.15231 ch1 -0.00015 -0.00018 0.00027 0.00009 0.00035 ch2 -0.00015 -0.00018 0.00027 0.00010 0.00034 ch3 -0.00012 -0.00017 0.00026 0.00010 0.00029 ho 0.00013 -0.00001 0.00016 0.00010 -0.00025 hco1 0.15675 -0.00113 -0.06613 0.05483 0.00548 hco2 -0.08763 -0.00117 -0.00832 -0.05730 -0.12930 hco3 -0.08041 -0.00124 0.06118 -0.00119 0.14678 CO 0.00462 0.00158 0.00322 0.00269 -0.00917 CCl -0.00265 0.00275 -0.00733 -0.00366 0.00441 hoch ch1 ch2 ch3 ho hoch 0.01991 ch1 -0.00036 0.35844 ch2 -0.00037 0.00004 0.35849 ch3 -0.00038 0.00003 0.00003 0.36144 ho -0.00022 0.00011 0.00011 0.00010 0.55714 hco1 0.00048 -0.00232 -0.00231 -0.00195 0.00216 hco2 0.00044 -0.00230 -0.00229 -0.00193 0.00217 hco3 0.00045 -0.00215 -0.00214 -0.00180 0.00209 CO -0.00506 0.00350 0.00348 0.00289 -0.00296 CCl 0.00683 -0.00417 -0.00418 -0.00370 0.00105 hco1 hco2 hco3 CO CCl hco1 0.33362 hco2 -0.01267 0.33385 hco3 -0.02053 -0.02039 0.33728 CO 0.07589 0.07593 0.07326 0.22131 CCl -0.04651 -0.04664 -0.04485 0.04931 0.09474 Eigenvalues --- 0.01476 0.12158 0.14347 0.16040 0.23736 Eigenvalues --- 0.29692 0.35843 0.35866 0.36150 0.39619 Eigenvalues --- 0.46127 0.55720 0.69063 20.110741000.00000 RFO step: Lambda=-1.40894725D-04. Quartic linear search produced a step of 0.27962. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.55559 0.00007 -0.00131 -0.00001 -0.00132 1.55427 hoc 1.84695 -0.00120 0.00044 -0.00962 -0.00918 1.83777 hcoh1 2.11625 0.00058 -0.00235 0.00382 0.00147 2.11771 hcoh2 -2.08425 0.00011 -0.00167 0.00192 0.00024 -2.08401 clcxo 3.16722 0.00013 0.00208 -0.00016 0.00193 3.16915 hoch -1.04360 -0.00009 0.00633 0.00636 0.01269 -1.03091 ch1 2.03535 -0.00011 -0.00062 -0.00032 -0.00094 2.03441 ch2 2.03519 -0.00007 -0.00065 -0.00019 -0.00084 2.03436 ch3 2.03121 0.00011 -0.00068 0.00049 -0.00018 2.03102 ho 1.81479 0.00030 0.00046 0.00055 0.00101 1.81580 hco1 1.77394 0.00001 -0.01758 0.00553 -0.01205 1.76188 hco2 1.77301 0.00007 -0.01786 0.00563 -0.01223 1.76078 hco3 1.69865 -0.00018 -0.01809 0.00353 -0.01456 1.68409 CO 2.97663 0.00642 0.03094 0.01694 0.04788 3.02451 CCl 4.15740 0.08386 0.00000 0.00000 0.00000 4.15740 Item Value Threshold Converged? Maximum Force 0.006420 0.000450 NO RMS Force 0.001756 0.000300 NO Maximum Displacement 0.047881 0.001800 NO RMS Displacement 0.014272 0.001200 NO Predicted change in Energy=-1.929840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.600500( 1) 3 3 H 1 1.076563( 2) 2 100.948( 8) 4 4 H 1 1.076535( 3) 2 100.886( 9) 3 121.336( 14) 0 5 5 H 1 1.074770( 4) 2 96.491( 10) 3 -119.405( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.200000( 6) 6 89.053( 12) 2 181.579( 17) 0 8 7 H 2 0.960880( 7) 1 105.296( 13) 3 -59.067( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.600500 3 1 1.056968 0.000000 -0.204467 4 1 -0.549785 -0.902958 -0.203301 5 1 -0.524306 0.930307 -0.121502 6 -1 -1.000000 0.000000 0.000000 7 17 -0.036360 0.060612 -2.198864 8 1 0.476435 -0.795010 1.853994 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.600500 0.000000 3 H 1.076563 2.091671 0.000000 4 H 1.076535 2.090764 1.843093 0.000000 5 H 1.074770 2.026243 1.836513 1.835266 0.000000 6 X 1.000000 1.887220 2.067105 1.029251 1.051912 7 Cl 2.200000 3.800022 2.275228 2.274719 2.304321 8 H 2.072757 0.960880 2.281736 2.301573 2.807273 6 7 8 6 X 0.000000 7 Cl 2.401516 0.000000 8 H 2.499839 4.173812 0.000000 Interatomic angles: O2-C1-H3=100.9484 O2-C1-H4=100.8855 H3-C1-H4=117.7449 O2-C1-H5= 96.4911 H3-C1-H5=117.2247 H4-C1-H5=117.0996 O2-C1-X6= 90. H3-C1-X6=169.0516 H4-C1-X6= 59.2896 H5-C1-X6= 60.8019 O2-C1-Cl7=178.1589 H3-C1-Cl7= 80.0028 H4-C1-Cl7= 79.9748 H5-C1-Cl7= 81.6684 X6-C1-Cl7= 89.053 C1-O2-H8=105.2965 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 0.664040 0.021849 -0.000074 2 8 2.262841 0.095597 -0.000224 3 1 0.484845 -0.532581 -0.905327 4 1 0.483602 -0.476574 0.936914 5 1 0.493480 1.082542 -0.031209 6 17 -1.535745 -0.008864 -0.000012 7 1 2.558772 -0.818575 0.002062 ---------------------------------------------------------- Rotational constants (GHZ): 120.2120443 2.8348905 2.8225303 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,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 95.7541422676 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.733D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.570843966 A.U. after 10 cycles Convg = 0.7116D-08 -V/T = 1.9995 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 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37606317 words. Actual scratch disk usage= 37138669 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 = 0.2135831062D-01 E2= -0.7343230339D-01 alpha-beta T2 = 0.1236877411D+00 E2= -0.4662213339D+00 beta-beta T2 = 0.2135831062D-01 E2= -0.7343230339D-01 ANorm= 0.1080002020D+01 E2 = -0.6130859407D+00 EUMP2 = -0.57518392990656D+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= 4.50D-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 0.001277025 -0.002817988 0.078404501 2 8 0.000009577 0.000339311 0.002194428 3 1 -0.000131970 0.000313309 -0.000206023 4 1 -0.000035662 0.000211938 -0.000195268 5 1 0.000098989 0.000007306 -0.000315829 6 17 -0.001237526 0.002153434 -0.079560533 7 1 0.000019567 -0.000207310 -0.000321275 ------------------------------------------------------------------- Cartesian Forces: Max 0.079560533 RMS 0.024395856 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.001873( 1) 3 H 1 -0.000090( 2) 2 0.000462( 8) 4 H 1 -0.000123( 3) 2 0.000453( 9) 3 0.000281( 14) 0 5 H 1 -0.000006( 4) 2 0.000647( 10) 3 0.000181( 15) 0 X 1 0.000000( 5) 2 0.000324( 11) 3 0.000006( 16) 0 6 Cl 1 0.079599( 6) 6 0.000324( 12) 2 -0.000165( 17) 0 7 H 2 0.000096( 7) 1 -0.000653( 13) 3 -0.000157( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.079599243 RMS 0.018769388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 Trust test= 1.00D+00 RLast= 5.53D-02 DXMaxT set to 4.43D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 15.24513 hoc 0.00011 0.15831 hcoh1 -0.03877 -0.00017 0.27878 hcoh2 0.03932 -0.00015 -0.12105 0.29061 clcxo 8.44864 0.00024 0.02157 0.02170 5.41341 hoch 0.26463 0.00254 0.00252 0.00374 0.15272 ch1 -0.00009 -0.00047 0.00043 0.00017 0.00033 ch2 -0.00010 -0.00051 0.00043 0.00017 0.00034 ch3 -0.00007 -0.00025 0.00037 0.00015 0.00025 ho 0.00011 0.00030 0.00008 0.00008 -0.00029 hco1 0.15788 -0.00338 -0.06428 0.05578 0.00488 hco2 -0.08649 -0.00346 -0.00644 -0.05634 -0.12991 hco3 -0.07912 -0.00355 0.06314 -0.00017 0.14606 CO 0.00254 0.01232 -0.00086 0.00087 -0.00926 CCl -0.00280 0.00314 -0.00779 -0.00391 0.00465 hoch ch1 ch2 ch3 ho hoch 0.02095 ch1 -0.00030 0.35844 ch2 -0.00024 0.00004 0.35848 ch3 -0.00052 0.00006 0.00006 0.36148 ho -0.00048 0.00015 0.00015 0.00010 0.55709 hco1 -0.00155 -0.00215 -0.00222 -0.00155 0.00251 hco2 -0.00159 -0.00214 -0.00221 -0.00153 0.00252 hco3 -0.00202 -0.00199 -0.00208 -0.00138 0.00246 CO -0.00898 0.00442 0.00462 0.00266 -0.00468 CCl 0.00715 -0.00433 -0.00434 -0.00386 0.00109 hco1 hco2 hco3 CO CCl hco1 0.33764 hco2 -0.00864 0.33791 hco3 -0.01594 -0.01578 0.34257 CO 0.08019 0.08038 0.07715 0.17108 CCl -0.04896 -0.04910 -0.04720 0.05178 0.09474 Eigenvalues --- 0.01537 0.08452 0.14213 0.16082 0.23726 Eigenvalues --- 0.29681 0.35843 0.35871 0.36152 0.39650 Eigenvalues --- 0.46126 0.55719 0.69064 20.110741000.00000 RFO step: Lambda=-8.25075724D-06. Quartic linear search produced a step of 0.33510. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.55427 0.00032 -0.00044 0.00079 0.00035 1.55462 hoc 1.83777 -0.00065 -0.00308 -0.00284 -0.00592 1.83185 hcoh1 2.11771 0.00028 0.00049 0.00121 0.00170 2.11941 hcoh2 -2.08401 0.00018 0.00008 0.00135 0.00144 -2.08257 clcxo 3.16915 -0.00016 0.00065 -0.00110 -0.00046 3.16869 hoch -1.03091 -0.00016 0.00425 -0.00834 -0.00408 -1.03499 ch1 2.03441 -0.00009 -0.00032 -0.00022 -0.00053 2.03388 ch2 2.03436 -0.00012 -0.00028 -0.00036 -0.00064 2.03371 ch3 2.03102 -0.00001 -0.00006 -0.00011 -0.00017 2.03085 ho 1.81580 0.00010 0.00034 0.00002 0.00036 1.81616 hco1 1.76188 0.00046 -0.00404 0.00157 -0.00247 1.75941 hco2 1.76078 0.00045 -0.00410 0.00184 -0.00226 1.75852 hco3 1.68409 0.00065 -0.00488 0.00315 -0.00173 1.68236 CO 3.02451 0.00187 0.01604 -0.00038 0.01567 3.04018 CCl 4.15740 0.07960 0.00000 0.00000 0.00000 4.15740 Item Value Threshold Converged? Maximum Force 0.001873 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.015669 0.001800 NO RMS Displacement 0.004601 0.001200 NO Predicted change in Energy=-1.800083D-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 O 1 1.608792( 1) 3 3 H 1 1.076282( 2) 2 100.807( 8) 4 4 H 1 1.076195( 3) 2 100.756( 9) 3 121.434( 14) 0 5 5 H 1 1.074678( 4) 2 96.392( 10) 3 -119.323( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.200000( 6) 6 89.073( 12) 2 181.553( 17) 0 8 7 H 2 0.961070( 7) 1 104.957( 13) 3 -59.300( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.608792 3 1 1.057194 0.000000 -0.201801 4 1 -0.551384 -0.902126 -0.200846 5 1 -0.523026 0.931162 -0.119644 6 -1 -1.000000 0.000000 0.000000 7 17 -0.035591 0.059610 -2.198904 8 1 0.474037 -0.798383 1.856841 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.608792 0.000000 3 H 1.076282 2.096642 0.000000 4 H 1.076195 2.095864 1.844277 0.000000 5 H 1.074678 2.031775 1.836003 1.835304 0.000000 6 X 1.000000 1.894257 2.067068 1.027339 1.053034 7 Cl 2.200000 3.808329 2.277312 2.276667 2.306625 8 H 2.076051 0.961070 2.283746 2.301376 2.809262 6 7 8 6 X 0.000000 7 Cl 2.401836 0.000000 8 H 2.501612 4.176715 0.000000 Interatomic angles: O2-C1-H3=100.8068 O2-C1-H4=100.756 H3-C1-H4=117.9219 O2-C1-H5= 96.392 H3-C1-H5=117.205 H4-C1-H5=117.1412 O2-C1-X6= 90. H3-C1-X6=169.1932 H4-C1-X6= 59.1798 H5-C1-X6= 60.8773 O2-C1-Cl7=178.1916 H3-C1-Cl7= 80.1241 H4-C1-Cl7= 80.0895 H5-C1-Cl7= 81.8002 X6-C1-Cl7= 89.0731 C1-O2-H8=104.9572 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 0.661868 0.022065 -0.000077 2 8 2.268984 0.095469 -0.000098 3 1 0.484961 -0.527855 -0.908193 4 1 0.483720 -0.479197 0.935441 5 1 0.493635 1.083138 -0.027550 6 17 -1.537914 -0.008910 0.000005 7 1 2.559141 -0.820752 0.001471 ---------------------------------------------------------- Rotational constants (GHZ): 120.0874033 2.8246243 2.8123550 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,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 95.6014484882 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.729D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.570700848 A.U. after 10 cycles Convg = 0.2382D-08 -V/T = 1.9995 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 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37550565 words. Actual scratch disk usage= 37083522 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 = 0.2139158193D-01 E2= -0.7344449758D-01 alpha-beta T2 = 0.1238893431D+00 E2= -0.4663582439D+00 beta-beta T2 = 0.2139158193D-01 E2= -0.7344449758D-01 ANorm= 0.1080126153D+01 E2 = -0.6132472390D+00 EUMP2 = -0.57518394808660D+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= 4.59D-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 0.001104591 -0.002282619 0.078539350 2 8 0.000151999 0.000043216 0.000337452 3 1 -0.000020049 0.000160957 -0.000049723 4 1 -0.000029628 0.000038412 -0.000039533 5 1 0.000036695 0.000024601 -0.000125484 6 17 -0.001192457 0.002081628 -0.078549739 7 1 -0.000051152 -0.000066194 -0.000112323 ------------------------------------------------------------------- Cartesian Forces: Max 0.078549739 RMS 0.024251544 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000225( 1) 3 H 1 -0.000010( 2) 2 0.000107( 8) 4 H 1 -0.000010( 3) 2 0.000086( 9) 3 0.000091( 14) 0 5 H 1 0.000017( 4) 2 0.000252( 10) 3 0.000089( 15) 0 X 1 0.000000( 5) 2 0.000328( 11) 3 0.000006( 16) 0 6 Cl 1 0.078586( 6) 6 0.000328( 12) 2 -0.000198( 17) 0 7 H 2 0.000001( 7) 1 -0.000212( 13) 3 -0.000136( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.078586310 RMS 0.018523672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 Trust test= 1.01D+00 RLast= 1.78D-02 DXMaxT set to 4.43D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 15.24488 hoc 0.00394 0.15280 hcoh1 -0.03983 0.00183 0.27811 hcoh2 0.03848 0.00152 -0.12160 0.29016 clcxo 8.44887 -0.00206 0.02220 0.02221 5.41323 hoch 0.26624 -0.00021 0.00335 0.00447 0.15178 ch1 0.00026 -0.00097 0.00063 0.00033 0.00011 ch2 0.00030 -0.00110 0.00066 0.00036 0.00009 ch3 0.00002 -0.00017 0.00037 0.00016 0.00019 ho -0.00014 0.00066 -0.00006 -0.00004 -0.00013 hco1 0.15973 -0.00268 -0.06420 0.05596 0.00379 hco2 -0.08474 -0.00291 -0.00634 -0.05613 -0.13095 hco3 -0.07759 -0.00090 0.06266 -0.00044 0.14520 CO -0.00868 0.02500 -0.00602 -0.00343 -0.00250 CCl -0.00288 0.00412 -0.00821 -0.00418 0.00478 hoch ch1 ch2 ch3 ho hoch 0.01997 ch1 -0.00057 0.35842 ch2 -0.00054 0.00000 0.35844 ch3 -0.00053 0.00008 0.00008 0.36149 ho -0.00032 0.00017 0.00018 0.00009 0.55707 hco1 -0.00237 -0.00200 -0.00206 -0.00139 0.00239 hco2 -0.00248 -0.00201 -0.00207 -0.00138 0.00241 hco3 -0.00202 -0.00168 -0.00173 -0.00119 0.00222 CO -0.00155 0.00537 0.00576 0.00219 -0.00542 CCl 0.00746 -0.00434 -0.00434 -0.00393 0.00105 hco1 hco2 hco3 CO CCl hco1 0.33917 hco2 -0.00727 0.33913 hco3 -0.01355 -0.01358 0.34558 CO 0.07560 0.07632 0.06710 0.14638 CCl -0.04967 -0.04984 -0.04789 0.05035 0.09474 Eigenvalues --- 0.01498 0.07162 0.14179 0.15950 0.23617 Eigenvalues --- 0.29603 0.35843 0.35872 0.36150 0.38632 Eigenvalues --- 0.46126 0.55717 0.69059 20.110741000.00000 RFO step: Lambda=-2.04010531D-06. Quartic linear search produced a step of 0.19090. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.55462 0.00033 0.00007 0.00060 0.00067 1.55528 hoc 1.83185 -0.00021 -0.00113 -0.00071 -0.00184 1.83001 hcoh1 2.11941 0.00009 0.00032 0.00048 0.00080 2.12022 hcoh2 -2.08257 0.00009 0.00027 0.00059 0.00087 -2.08170 clcxo 3.16869 -0.00020 -0.00009 -0.00074 -0.00083 3.16787 hoch -1.03499 -0.00014 -0.00078 -0.00926 -0.01004 -1.04503 ch1 2.03388 -0.00001 -0.00010 0.00002 -0.00008 2.03379 ch2 2.03371 -0.00001 -0.00012 0.00004 -0.00008 2.03363 ch3 2.03085 0.00002 -0.00003 0.00006 0.00002 2.03087 ho 1.81616 0.00000 0.00007 -0.00005 0.00002 1.81617 hco1 1.75941 0.00011 -0.00047 0.00005 -0.00042 1.75899 hco2 1.75852 0.00009 -0.00043 0.00023 -0.00020 1.75832 hco3 1.68236 0.00025 -0.00033 0.00104 0.00071 1.68307 CO 3.04018 0.00023 0.00299 -0.00111 0.00188 3.04206 CCl 4.15740 0.07859 0.00000 0.00000 0.00000 4.15740 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000160 0.000300 YES Maximum Displacement 0.010042 0.001800 NO RMS Displacement 0.002721 0.001200 NO Predicted change in Energy=-1.506762D-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 O 1 1.609788( 1) 3 3 H 1 1.076238( 2) 2 100.783( 8) 4 4 H 1 1.076150( 3) 2 100.745( 9) 3 121.480( 14) 0 5 5 H 1 1.074691( 4) 2 96.433( 10) 3 -119.273( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.200000( 6) 6 89.111( 12) 2 181.505( 17) 0 8 7 H 2 0.961078( 7) 1 104.852( 13) 3 -59.876( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.609788 3 1 1.057235 0.000000 -0.201352 4 1 -0.552107 -0.901680 -0.200628 5 1 -0.522181 0.931553 -0.120405 6 -1 -1.000000 0.000000 0.000000 7 17 -0.034124 0.057787 -2.198976 8 1 0.466229 -0.803503 1.856131 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.609788 0.000000 3 H 1.076238 2.097134 0.000000 4 H 1.076150 2.096534 1.844724 0.000000 5 H 1.074691 2.033232 1.835456 1.835231 0.000000 6 X 1.000000 1.895104 2.067065 1.026590 1.053850 7 Cl 2.200000 3.809356 2.277039 2.276462 2.306973 8 H 2.075623 0.961078 2.286513 2.297151 2.809639 6 7 8 6 X 0.000000 7 Cl 2.402447 0.000000 8 H 2.498133 4.175652 0.000000 Interatomic angles: O2-C1-H3=100.7829 O2-C1-H4=100.7446 H3-C1-H4=117.9759 O2-C1-H5= 96.4328 H3-C1-H5=117.1518 H4-C1-H5=117.1365 O2-C1-X6= 90. H3-C1-X6=169.2171 H4-C1-X6= 59.1336 H5-C1-X6= 60.9292 O2-C1-Cl7=178.2519 H3-C1-Cl7= 80.1096 H4-C1-Cl7= 80.0788 H5-C1-Cl7= 81.8196 X6-C1-Cl7= 89.1113 C1-O2-H8=104.8518 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 0.661663 0.022725 -0.000153 2 8 2.269824 0.095077 0.000051 3 1 0.484507 -0.517016 -0.914256 4 1 0.483689 -0.487955 0.930239 5 1 0.493389 1.084030 -0.016777 6 17 -1.538107 -0.009067 0.000034 7 1 2.557671 -0.821883 0.000725 ---------------------------------------------------------- Rotational constants (GHZ): 120.0554882 2.8234971 2.8112474 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,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 95.5853902338 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.729D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.570678440 A.U. after 9 cycles Convg = 0.4691D-08 -V/T = 1.9995 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 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37550565 words. Actual scratch disk usage= 37083522 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 = 0.2139557978D-01 E2= -0.7344677207D-01 alpha-beta T2 = 0.1239141723D+00 E2= -0.4663781676D+00 beta-beta T2 = 0.2139557978D-01 E2= -0.7344677207D-01 ANorm= 0.1080141348D+01 E2 = -0.6132717117D+00 EUMP2 = -0.57518395015187D+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= 3.21D-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 0.001108390 -0.002096917 0.078542996 2 8 0.000119764 -0.000001390 0.000027414 3 1 -0.000011746 0.000071884 -0.000006969 4 1 -0.000017246 0.000007590 -0.000010031 5 1 0.000000107 0.000018954 -0.000033137 6 17 -0.001160488 0.002027708 -0.078487507 7 1 -0.000038780 -0.000027828 -0.000032766 ------------------------------------------------------------------- Cartesian Forces: Max 0.078542996 RMS 0.024241248 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000005( 1) 3 H 1 -0.000010( 2) 2 0.000018( 8) 4 H 1 0.000004( 3) 2 0.000019( 9) 3 0.000037( 14) 0 5 H 1 0.000020( 4) 2 0.000063( 10) 3 0.000019( 15) 0 X 1 0.000000( 5) 2 0.000239( 11) 3 0.000004( 16) 0 6 Cl 1 0.078522( 6) 6 0.000239( 12) 2 -0.000145( 17) 0 7 H 2 -0.000004( 7) 1 -0.000060( 13) 3 -0.000083( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.078522243 RMS 0.018508099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 Trust test= 1.37D+00 RLast= 1.05D-02 DXMaxT set to 4.43D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 15.24267 hoc 0.00915 0.15009 hcoh1 -0.04205 0.00332 0.27736 hcoh2 0.03650 0.00261 -0.12218 0.28972 clcxo 8.45095 -0.00537 0.02364 0.02347 5.41154 hoch 0.28098 -0.00493 0.00594 0.00619 0.14289 ch1 0.00050 -0.00122 0.00075 0.00042 -0.00008 ch2 0.00054 -0.00118 0.00073 0.00039 -0.00007 ch3 -0.00014 0.00023 0.00021 0.00001 0.00033 ho -0.00026 0.00068 -0.00010 -0.00005 -0.00006 hco1 0.15886 -0.00033 -0.06530 0.05504 0.00444 hco2 -0.08596 -0.00058 -0.00744 -0.05704 -0.13011 hco3 -0.08041 0.00315 0.06073 -0.00201 0.14723 CO -0.01483 0.02607 -0.00711 -0.00392 0.00134 CCl -0.00273 0.00371 -0.00819 -0.00402 0.00463 hoch ch1 ch2 ch3 ho hoch 0.01373 ch1 -0.00124 0.35841 ch2 -0.00053 0.00001 0.35847 ch3 0.00055 0.00011 0.00012 0.36149 ho -0.00044 0.00017 0.00017 0.00007 0.55707 hco1 -0.00064 -0.00192 -0.00185 -0.00143 0.00222 hco2 -0.00092 -0.00191 -0.00185 -0.00145 0.00224 hco3 0.00345 -0.00151 -0.00149 -0.00141 0.00205 CO 0.00106 0.00551 0.00550 0.00155 -0.00527 CCl 0.00431 -0.00445 -0.00447 -0.00401 0.00108 hco1 hco2 hco3 CO CCl hco1 0.33617 hco2 -0.01019 0.33630 hco3 -0.01737 -0.01738 0.34018 CO 0.07304 0.07370 0.06352 0.15035 CCl -0.05109 -0.05120 -0.04888 0.05222 0.09474 Eigenvalues --- 0.00720 0.07660 0.14137 0.15597 0.23366 Eigenvalues --- 0.29456 0.35843 0.35874 0.36141 0.37628 Eigenvalues --- 0.46126 0.55717 0.69020 20.110731000.00000 RFO step: Lambda=-6.21683201D-07. Quartic linear search produced a step of 0.85419. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.55528 0.00024 0.00057 0.00032 0.00089 1.55617 hoc 1.83001 -0.00006 -0.00157 0.00053 -0.00104 1.82897 hcoh1 2.12022 0.00004 0.00069 0.00006 0.00075 2.12097 hcoh2 -2.08170 0.00002 0.00074 -0.00001 0.00073 -2.08097 clcxo 3.16787 -0.00014 -0.00071 -0.00038 -0.00109 3.16678 hoch -1.04503 -0.00008 -0.00858 -0.00520 -0.01378 -1.05881 ch1 2.03379 -0.00001 -0.00007 -0.00002 -0.00009 2.03371 ch2 2.03363 0.00000 -0.00007 0.00007 -0.00001 2.03362 ch3 2.03087 0.00002 0.00002 0.00008 0.00010 2.03097 ho 1.81617 0.00000 0.00001 -0.00004 -0.00002 1.81615 hco1 1.75899 0.00002 -0.00036 0.00006 -0.00030 1.75870 hco2 1.75832 0.00002 -0.00017 0.00018 0.00001 1.75833 hco3 1.68307 0.00006 0.00061 0.00030 0.00091 1.68398 CO 3.04206 -0.00001 0.00161 -0.00161 0.00000 3.04206 CCl 4.15740 0.07852 0.00000 0.00000 0.00000 4.15740 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.013780 0.001800 NO RMS Displacement 0.003605 0.001200 NO Predicted change in Energy=-8.723881D-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 O 1 1.609788( 1) 3 3 H 1 1.076191( 2) 2 100.766( 8) 4 4 H 1 1.076147( 3) 2 100.745( 9) 3 121.522( 14) 0 5 5 H 1 1.074744( 4) 2 96.485( 10) 3 -119.231( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.200000( 6) 6 89.162( 12) 2 181.443( 17) 0 8 7 H 2 0.961067( 7) 1 104.792( 13) 3 -60.665( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.609788 3 1 1.057248 0.000000 -0.201030 4 1 -0.552779 -0.901262 -0.200636 5 1 -0.521473 0.931884 -0.121381 6 -1 -1.000000 0.000000 0.000000 7 17 -0.032172 0.055393 -2.199067 8 1 0.455231 -0.810064 1.855164 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.609788 0.000000 3 H 1.076191 2.096863 0.000000 4 H 1.076147 2.096538 1.845118 0.000000 5 H 1.074744 2.034032 1.834969 1.835125 0.000000 6 X 1.000000 1.895103 2.067047 1.025931 1.054575 7 Cl 2.200000 3.809394 2.276414 2.275950 2.307473 8 H 2.074867 0.961067 2.290537 2.291444 2.809816 6 7 8 6 X 0.000000 7 Cl 2.403259 0.000000 8 H 2.493097 4.174131 0.000000 Interatomic angles: O2-C1-H3=100.7659 O2-C1-H4=100.7451 H3-C1-H4=118.0211 O2-C1-H5= 96.4848 H3-C1-H5=117.1016 H4-C1-H5=117.1213 O2-C1-X6= 90. H3-C1-X6=169.2341 H4-C1-X6= 59.0917 H5-C1-X6= 60.974 O2-C1-Cl7=178.3315 H3-C1-Cl7= 80.0754 H4-C1-Cl7= 80.0502 H5-C1-Cl7= 81.8469 X6-C1-Cl7= 89.1621 C1-O2-H8=104.7923 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 0.661709 0.023613 -0.000253 2 8 2.269933 0.094533 0.000197 3 1 0.483936 -0.502354 -0.922176 4 1 0.483707 -0.499954 0.922940 5 1 0.493400 1.085095 -0.001835 6 17 -1.538045 -0.009280 0.000063 7 1 2.556008 -0.822969 -0.000069 ---------------------------------------------------------- Rotational constants (GHZ): 120.0322382 2.8235922 2.8113522 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,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 95.5873511402 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.729D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.570675063 A.U. after 9 cycles Convg = 0.4689D-08 -V/T = 1.9995 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 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37550565 words. Actual scratch disk usage= 37083522 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 = 0.2139552988D-01 E2= -0.7344745031D-01 alpha-beta T2 = 0.1239144676D+00 E2= -0.4663811170D+00 beta-beta T2 = 0.2139552988D-01 E2= -0.7344745031D-01 ANorm= 0.1080141439D+01 E2 = -0.6132760176D+00 EUMP2 = -0.57518395108080D+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= 5.26D-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 0.001112321 -0.001953148 0.078541919 2 8 0.000041950 -0.000006196 -0.000040778 3 1 -0.000004455 -0.000010527 0.000005319 4 1 0.000000282 -0.000004723 -0.000006180 5 1 -0.000017226 0.000002713 0.000021859 6 17 -0.001124913 0.001969429 -0.078533652 7 1 -0.000007959 0.000002453 0.000011513 ------------------------------------------------------------------- Cartesian Forces: Max 0.078541919 RMS 0.024247305 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000029( 1) 3 H 1 -0.000005( 2) 2 -0.000009( 8) 4 H 1 0.000005( 3) 2 0.000011( 9) 3 -0.000005( 14) 0 5 H 1 0.000008( 4) 2 -0.000047( 10) 3 -0.000028( 15) 0 X 1 0.000000( 5) 2 0.000100( 11) 3 0.000002( 16) 0 6 Cl 1 0.078566( 6) 6 0.000100( 12) 2 -0.000036( 17) 0 7 H 2 -0.000003( 7) 1 0.000023( 13) 3 -0.000010( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.078566392 RMS 0.018518315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 Trust test= 1.06D+00 RLast= 1.40D-02 DXMaxT set to 4.43D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 15.24111 hoc 0.01083 0.15018 hcoh1 -0.04319 0.00350 0.27716 hcoh2 0.03562 0.00250 -0.12222 0.28981 clcxo 8.45237 -0.00619 0.02425 0.02388 5.41051 hoch 0.29081 -0.00425 0.00605 0.00493 0.13826 ch1 0.00050 -0.00126 0.00079 0.00044 -0.00010 ch2 0.00047 -0.00112 0.00072 0.00036 -0.00002 ch3 -0.00038 0.00038 0.00011 -0.00007 0.00050 ho -0.00021 0.00066 -0.00009 -0.00003 -0.00009 hco1 0.15669 0.00122 -0.06612 0.05438 0.00580 hco2 -0.08842 0.00108 -0.00830 -0.05772 -0.12859 hco3 -0.08350 0.00458 0.05983 -0.00258 0.14904 CO -0.01300 0.02426 -0.00654 -0.00304 -0.00001 CCl -0.00254 0.00367 -0.00817 -0.00391 0.00441 hoch ch1 ch2 ch3 ho hoch 0.01415 ch1 -0.00171 0.35843 ch2 -0.00019 0.00003 0.35849 ch3 0.00134 0.00013 0.00013 0.36148 ho -0.00068 0.00016 0.00016 0.00007 0.55707 hco1 -0.00137 -0.00182 -0.00172 -0.00158 0.00212 hco2 -0.00079 -0.00178 -0.00171 -0.00161 0.00215 hco3 0.00168 -0.00144 -0.00146 -0.00167 0.00201 CO -0.00069 0.00532 0.00526 0.00154 -0.00519 CCl 0.00095 -0.00452 -0.00452 -0.00405 0.00107 hco1 hco2 hco3 CO CCl hco1 0.33380 hco2 -0.01235 0.33432 hco3 -0.02069 -0.02055 0.33611 CO 0.07192 0.07219 0.06414 0.15476 CCl -0.05179 -0.05183 -0.04920 0.05228 0.09474 Eigenvalues --- 0.00672 0.08075 0.14110 0.15399 0.23264 Eigenvalues --- 0.29383 0.35843 0.35876 0.36127 0.37088 Eigenvalues --- 0.46124 0.55716 0.68992 20.110721000.00000 RFO step: Lambda=-3.23498625D-08. Quartic linear search produced a step of 0.12101. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.55617 0.00010 0.00011 0.00005 0.00015 1.55633 hoc 1.82897 0.00002 -0.00013 0.00025 0.00013 1.82910 hcoh1 2.12097 -0.00001 0.00009 -0.00007 0.00002 2.12098 hcoh2 -2.08097 -0.00003 0.00009 -0.00014 -0.00005 -2.08102 clcxo 3.16678 -0.00004 -0.00013 -0.00007 -0.00020 3.16658 hoch -1.05881 -0.00001 -0.00167 -0.00024 -0.00191 -1.06072 ch1 2.03371 -0.00001 -0.00001 -0.00001 -0.00002 2.03368 ch2 2.03362 0.00000 0.00000 0.00002 0.00002 2.03364 ch3 2.03097 0.00001 0.00001 0.00002 0.00003 2.03100 ho 1.81615 0.00000 0.00000 -0.00001 -0.00001 1.81614 hco1 1.75870 -0.00001 -0.00004 0.00000 -0.00004 1.75866 hco2 1.75833 0.00001 0.00000 0.00003 0.00003 1.75837 hco3 1.68398 -0.00005 0.00011 -0.00008 0.00003 1.68401 CO 3.04206 -0.00003 0.00000 -0.00023 -0.00023 3.04183 CCl 4.15740 0.07857 0.00000 0.00000 0.00000 4.15740 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001906 0.001800 NO RMS Displacement 0.000502 0.001200 YES Predicted change in Energy=-2.713442D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.609666( 1) 3 3 H 1 1.076180( 2) 2 100.764( 8) 4 4 H 1 1.076156( 3) 2 100.747( 9) 3 121.523( 14) 0 5 5 H 1 1.074761( 4) 2 96.486( 10) 3 -119.234( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.200000( 6) 6 89.171( 12) 2 181.432( 17) 0 8 7 H 2 0.961061( 7) 1 104.799( 13) 3 -60.775( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.609666 3 1 1.057245 0.000000 -0.200985 4 1 -0.552796 -0.901254 -0.200675 5 1 -0.521528 0.931869 -0.121413 6 -1 -1.000000 0.000000 0.000000 7 17 -0.031834 0.054958 -2.199083 8 1 0.453669 -0.810899 1.855156 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.609666 0.000000 3 H 1.076180 2.096717 0.000000 4 H 1.076156 2.096467 1.845127 0.000000 5 H 1.074761 2.033963 1.835003 1.835102 0.000000 6 X 1.000000 1.895000 2.067040 1.025924 1.054541 7 Cl 2.200000 3.809278 2.276293 2.275825 2.307701 8 H 2.074844 0.961061 2.291196 2.290759 2.809818 6 7 8 6 X 0.000000 7 Cl 2.403400 0.000000 8 H 2.492452 4.174000 0.000000 Interatomic angles: O2-C1-H3=100.7636 O2-C1-H4=100.7471 H3-C1-H4=118.0222 O2-C1-H5= 96.4864 H3-C1-H5=117.1045 H4-C1-H5=117.1166 O2-C1-X6= 90. H3-C1-X6=169.2364 H4-C1-X6= 59.091 H5-C1-X6= 60.9712 O2-C1-Cl7=178.3457 H3-C1-Cl7= 80.0689 H4-C1-Cl7= 80.0431 H5-C1-Cl7= 81.8595 X6-C1-Cl7= 89.1709 C1-O2-H8=104.7995 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 -0.661737 0.023772 0.000270 2 8 -2.269851 0.094431 -0.000196 3 1 -0.483858 -0.500418 0.923171 4 1 -0.483682 -0.501498 -0.921956 5 1 -0.493565 1.085294 -0.000223 6 17 1.538014 -0.009317 -0.000065 7 1 -2.555893 -0.823076 0.000056 ---------------------------------------------------------- Rotational constants (GHZ): 120.0307124 2.8237406 2.8114990 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,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 95.5895055092 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.729D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.570677914 A.U. after 13 cycles Convg = 0.7867D-08 -V/T = 1.9995 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 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37550565 words. Actual scratch disk usage= 37083522 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 = 0.2139500898D-01 E2= -0.7344720572D-01 alpha-beta T2 = 0.1239113308D+00 E2= -0.4663787886D+00 beta-beta T2 = 0.2139500898D-01 E2= -0.7344720572D-01 ANorm= 0.1080139504D+01 E2 = -0.6132732000D+00 EUMP2 = -0.57518395111374D+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= 3.03D-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 0.001103668 -0.001957254 0.078542698 2 8 0.000023345 0.000004486 -0.000006629 3 1 -0.000002085 -0.000009965 0.000000085 4 1 0.000003346 -0.000001266 -0.000005672 5 1 -0.000007705 -0.000000779 0.000010636 6 17 -0.001119948 0.001963267 -0.078545263 7 1 -0.000000622 0.000001511 0.000004147 ------------------------------------------------------------------- Cartesian Forces: Max 0.078545263 RMS 0.024249175 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000002( 1) 3 H 1 -0.000002( 2) 2 0.000001( 8) 4 H 1 0.000000( 3) 2 0.000012( 9) 3 -0.000007( 14) 0 5 H 1 0.000002( 4) 2 -0.000022( 10) 3 -0.000014( 15) 0 X 1 0.000000( 5) 2 0.000071( 11) 3 0.000002( 16) 0 6 Cl 1 0.078578( 6) 6 0.000071( 12) 2 0.000001( 17) 0 7 H 2 -0.000001( 7) 1 0.000008( 13) 3 0.000000( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.078577776 RMS 0.018520976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 8 Trust test= 1.21D+00 RLast= 1.94D-03 DXMaxT set to 4.43D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 15.23768 hoc 0.01005 0.14968 hcoh1 -0.04365 0.00369 0.27714 hcoh2 0.03603 0.00285 -0.12224 0.28965 clcxo 8.45465 -0.00600 0.02418 0.02355 5.41035 hoch 0.31198 -0.00163 0.00399 0.00052 0.13801 ch1 0.00070 -0.00124 0.00080 0.00041 -0.00013 ch2 0.00025 -0.00123 0.00076 0.00042 0.00003 ch3 -0.00081 0.00031 0.00012 0.00000 0.00061 ho -0.00008 0.00073 -0.00012 -0.00007 -0.00013 hco1 0.15578 0.00201 -0.06658 0.05408 0.00664 hco2 -0.09036 0.00160 -0.00873 -0.05781 -0.12742 hco3 -0.08489 0.00572 0.05947 -0.00285 0.14928 CO -0.00922 0.02489 -0.00678 -0.00367 -0.00135 CCl -0.00247 0.00424 -0.00837 -0.00403 0.00433 hoch ch1 ch2 ch3 ho hoch 0.01485 ch1 -0.00236 0.35843 ch2 0.00002 0.00005 0.35850 ch3 0.00199 0.00015 0.00012 0.36145 ho -0.00087 0.00015 0.00016 0.00007 0.55707 hco1 -0.00161 -0.00173 -0.00164 -0.00167 0.00206 hco2 0.00227 -0.00163 -0.00167 -0.00177 0.00210 hco3 -0.00545 -0.00140 -0.00136 -0.00171 0.00193 CO -0.00185 0.00515 0.00538 0.00176 -0.00531 CCl -0.00048 -0.00454 -0.00452 -0.00407 0.00104 hco1 hco2 hco3 CO CCl hco1 0.33269 hco2 -0.01337 0.33315 hco3 -0.02224 -0.02191 0.33474 CO 0.07091 0.07160 0.06267 0.15390 CCl -0.05213 -0.05213 -0.04940 0.05104 0.09474 Eigenvalues --- 0.00612 0.08072 0.14066 0.15302 0.23233 Eigenvalues --- 0.29350 0.35842 0.35876 0.36108 0.36726 Eigenvalues --- 0.46086 0.55716 0.68871 20.110681000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.26566. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.55633 0.00007 0.00004 0.00000 0.00004 1.55637 hoc 1.82910 0.00001 0.00003 0.00003 0.00006 1.82916 hcoh1 2.12098 -0.00001 0.00000 -0.00005 -0.00004 2.12094 hcoh2 -2.08102 -0.00001 -0.00001 -0.00005 -0.00007 -2.08109 clcxo 3.16658 0.00000 -0.00005 0.00000 -0.00006 3.16652 hoch -1.06072 0.00000 -0.00051 0.00029 -0.00021 -1.06093 ch1 2.03368 0.00000 -0.00001 0.00000 -0.00001 2.03368 ch2 2.03364 0.00000 0.00000 0.00000 0.00000 2.03364 ch3 2.03100 0.00000 0.00001 0.00000 0.00001 2.03101 ho 1.81614 0.00000 0.00000 0.00000 0.00000 1.81614 hco1 1.75866 0.00000 -0.00001 0.00000 -0.00001 1.75865 hco2 1.75837 0.00001 0.00001 0.00001 0.00002 1.75839 hco3 1.68401 -0.00002 0.00001 -0.00004 -0.00003 1.68397 CO 3.04183 0.00000 -0.00006 0.00004 -0.00002 3.04180 CCl 4.15740 0.07858 0.00000 0.00000 0.00000 4.15740 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000213 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-2.939379D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! clcx 89.1709 -DE/DX = 0.0001 ! ! hoc 104.7995 -DE/DX = 0. ! ! hcoh1 121.5234 -DE/DX = 0. ! ! hcoh2 -119.2339 -DE/DX = 0. ! ! clcxo 181.4316 -DE/DX = 0. ! ! hoch -60.7746 -DE/DX = 0. ! ! ch1 1.0762 -DE/DX = 0. ! ! ch2 1.0762 -DE/DX = 0. ! ! ch3 1.0748 -DE/DX = 0. ! ! ho 0.9611 -DE/DX = 0. ! ! hco1 100.7636 -DE/DX = 0. ! ! hco2 100.7471 -DE/DX = 0. ! ! hco3 96.4864 -DE/DX = 0. ! ! CO 1.6097 -DE/DX = 0. ! ! CCl 2.2 -DE/DX = 0.0786 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.609666( 1) 3 3 H 1 1.076180( 2) 2 100.764( 8) 4 4 H 1 1.076156( 3) 2 100.747( 9) 3 121.523( 14) 0 5 5 H 1 1.074761( 4) 2 96.486( 10) 3 -119.234( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.200000( 6) 6 89.171( 12) 2 181.432( 17) 0 8 7 H 2 0.961061( 7) 1 104.799( 13) 3 -60.775( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.609666 3 1 1.057245 0.000000 -0.200985 4 1 -0.552796 -0.901254 -0.200675 5 1 -0.521528 0.931869 -0.121413 6 -1 -1.000000 0.000000 0.000000 7 17 -0.031834 0.054958 -2.199083 8 1 0.453669 -0.810899 1.855156 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.609666 0.000000 3 H 1.076180 2.096717 0.000000 4 H 1.076156 2.096467 1.845127 0.000000 5 H 1.074761 2.033963 1.835003 1.835102 0.000000 6 X 1.000000 1.895000 2.067040 1.025924 1.054541 7 Cl 2.200000 3.809278 2.276293 2.275825 2.307701 8 H 2.074844 0.961061 2.291196 2.290759 2.809818 6 7 8 6 X 0.000000 7 Cl 2.403400 0.000000 8 H 2.492452 4.174000 0.000000 Interatomic angles: O2-C1-H3=100.7636 O2-C1-H4=100.7471 H3-C1-H4=118.0222 O2-C1-H5= 96.4864 H3-C1-H5=117.1045 H4-C1-H5=117.1166 O2-C1-X6= 90. H3-C1-X6=169.2364 H4-C1-X6= 59.091 H5-C1-X6= 60.9712 O2-C1-Cl7=178.3457 H3-C1-Cl7= 80.0689 H4-C1-Cl7= 80.0431 H5-C1-Cl7= 81.8595 X6-C1-Cl7= 89.1709 C1-O2-H8=104.7995 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 -0.661737 0.023772 0.000270 2 8 -2.269851 0.094431 -0.000196 3 1 -0.483858 -0.500418 0.923171 4 1 -0.483682 -0.501498 -0.921956 5 1 -0.493565 1.085294 -0.000223 6 17 1.538014 -0.009317 -0.000065 7 1 -2.555893 -0.823076 0.000056 ---------------------------------------------------------- Rotational constants (GHZ): 120.0307124 2.8237406 2.8114990 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,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 95.5895055092 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.51968 -20.34925 -11.10016 -10.24887 -7.71599 Alpha occ. eigenvalues -- -7.71512 -7.71512 -1.12018 -0.81971 -0.71033 Alpha occ. eigenvalues -- -0.47857 -0.44340 -0.38826 -0.33137 -0.27438 Alpha occ. eigenvalues -- -0.17809 -0.17631 -0.15256 Alpha virt. eigenvalues -- 0.20618 0.24057 0.24493 0.24886 0.29017 Alpha virt. eigenvalues -- 0.30123 0.30295 0.40118 0.40447 0.43426 Alpha virt. eigenvalues -- 0.43912 0.46327 0.46660 0.47111 0.48785 Alpha virt. eigenvalues -- 0.54860 0.59779 0.69736 0.71952 0.78041 Alpha virt. eigenvalues -- 0.83343 0.83502 0.89576 0.98423 0.98811 Alpha virt. eigenvalues -- 1.00483 1.10930 1.22021 1.33187 1.36032 Alpha virt. eigenvalues -- 1.42727 1.44319 1.44413 1.45198 1.47530 Alpha virt. eigenvalues -- 1.53141 1.62319 1.65755 1.70024 1.82058 Alpha virt. eigenvalues -- 1.84745 1.85169 1.93450 1.97001 2.04862 Alpha virt. eigenvalues -- 2.11901 2.26140 2.31460 2.50388 2.51049 Alpha virt. eigenvalues -- 2.52972 2.59347 2.88323 2.88690 2.91482 Alpha virt. eigenvalues -- 2.92776 2.97632 3.05711 3.07645 3.12977 Alpha virt. eigenvalues -- 3.22858 3.38943 3.50798 3.53362 3.73256 Alpha virt. eigenvalues -- 3.73737 4.32364 4.37219 4.42084 4.52076 Alpha virt. eigenvalues -- 5.76388 5.96900 6.29347 10.67520 25.24469 Alpha virt. eigenvalues -- 26.96722 26.96816 27.33081 51.80290 219.53543 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.009155 -0.076571 0.490440 0.490610 0.492364 -0.109186 2 O -0.076571 8.630421 -0.089374 -0.089477 -0.100986 0.094410 3 H 0.490440 -0.089374 0.611644 -0.018075 -0.008528 -0.122826 4 H 0.490610 -0.089477 -0.018075 0.611668 -0.008481 -0.122989 5 H 0.492364 -0.100986 -0.008528 -0.008481 0.573265 -0.115256 6 Cl -0.109186 0.094410 -0.122826 -0.122989 -0.115256 18.105826 7 H 0.002982 0.236865 -0.003344 -0.003337 0.011342 -0.002606 7 1 C 0.002982 2 O 0.236865 3 H -0.003344 4 H -0.003337 5 H 0.011342 6 Cl -0.002606 7 H 0.562067 Total atomic charges: 1 1 C -0.299794 2 O -0.605288 3 H 0.140063 4 H 0.140081 5 H 0.156281 6 Cl -0.727373 7 H 0.196031 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.136630 2 O -0.409257 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.727373 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 424.9279 Charge= -1.0000 electrons Dipole moment (Debye): X= -3.0510 Y= -1.5482 Z= 0.0015 Tot= 3.4213 Quadrupole moment (Debye-Ang): XX= -54.3941 YY= -28.4943 ZZ= -30.2450 XY= 4.7511 XZ= -0.0021 YZ= 0.0001 Octapole moment (Debye-Ang**2): XXX= -6.6560 YYY= -0.5025 ZZZ= 0.0028 XYY= -8.3874 XXY= -12.5080 XXZ= 0.0055 XZZ= -3.9989 YZZ= -1.0869 YYZ= -0.0011 XYZ= 0.0003 Hexadecapole moment (Debye-Ang**3): XXXX= -610.9791 YYYY= -44.4759 ZZZZ= -44.5106 XXXY= 35.5584 XXXZ= -0.0117 YYYX= 4.8519 YYYZ= 0.0001 ZZZX= -0.0011 ZZZY= -0.0004 XXYY= -87.7262 XXZZ= -98.4274 YYZZ= -15.1195 XXYZ= -0.0010 YYXZ= 0.0005 ZZXY= 1.3366 N-N= 9.558950550924D+01 E-N=-1.566307687100D+03 KE= 5.748620461599D+02 1\1\GINC-SHIVA\POpt\RMP2-FU\6-311+G(d,p)\C1H4Cl1O1(1-)\GLASER\04-Mar-1 998\1\\# MP2(FULL)/6-311+G** OPT=(Z-MATRIX) OPTCYC=100\\MP2(full)/6-31 1+G**, SN2(MeCl by hydroxide)\\-1,1\C\O,1,CO\H,1,ch1,2,hco1\H,1,ch2,2, hco2,3,hcoh1,0\H,1,ch3,2,hco3,3,hcoh2,0\X,1,1.,2,90.,3,180.,0\Cl,1,CCl ,6,clcx,2,clcxo,0\H,2,ho,1,hoc,3,hoch,0\\clcx=89.17090215\hoc=104.7994 9284\hcoh1=121.52344547\hcoh2=-119.23389579\clcxo=181.43159324\hoch=-6 0.77455029\ch1=1.07617964\ch2=1.07615641\ch3=1.07476126\ho=0.96106135\ hco1=100.76361734\hco2=100.74706235\hco3=96.48641544\CO=1.60966561\CCl =2.2\\Version=SGI-G94RevC.3\HF=-574.5706779\MP2=-575.1839511\RMSD=7.86 7e-09\RMSF=2.425e-02\Dipole=0.3135615,-0.5591685,1.1393331\PG=C01 [X(C 1H4Cl1O1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 59 minutes 32.6 seconds. File lengths (MBytes): RWF= 297 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94