Entering Gaussian System, Link 0=g94 Input=path2_27.com Output=path2_27.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-29300.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 29302. 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_27 %mem=16000000 %rwf=/itchy-tmp/path2_27 %d2e=/itchy-tmp/path2_27 %int=/itchy-tmp/path2_27 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 2.7 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 2.7 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 2.700000( 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 -0.020824 0.036203 -2.699677 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 2.700000 4.191977 2.581394 2.580867 2.638153 8 H 1.977681 0.958851 2.315584 2.312693 2.814316 6 7 8 6 X 0.000000 7 Cl 2.871994 0.000000 8 H 2.407716 4.551893 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 -0.946513 0.035285 0.000167 2 8 -2.437818 0.083743 -0.000249 3 1 -0.622422 -0.466531 0.901448 4 1 -0.622231 -0.475686 -0.895839 5 1 -0.652159 1.073122 -0.004551 6 17 1.753096 -0.010660 -0.000045 7 1 -2.724203 -0.831341 0.000694 ---------------------------------------------------------- Rotational constants (GHZ): 125.2795292 2.2660061 2.2581247 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 89.0131101152 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.033D-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) = -574.633755521 A.U. after 13 cycles Convg = 0.2560D-08 -V/T = 1.9999 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= 37234637 words. Actual scratch disk usage= 36771472 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 = 0.1989688852D-01 E2= -0.7088000437D-01 alpha-beta T2 = 0.1184727436D+00 E2= -0.4582445663D+00 beta-beta T2 = 0.1989688852D-01 E2= -0.7088000437D-01 ANorm= 0.1076227913D+01 E2 = -0.6000045751D+00 EUMP2 = -0.57523376009644D+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. Inv2: IOpt= 1 Iter= 1 AM= 5.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000228967 -0.000245858 0.041802515 2 8 0.000113800 -0.000245662 -0.005983668 3 1 0.000209144 0.000059422 -0.004096240 4 1 -0.000213467 -0.000109617 -0.004119587 5 1 -0.000203099 0.000271874 -0.003831829 6 17 -0.000094191 0.000160020 -0.023607807 7 1 -0.000041153 0.000109821 -0.000163384 ------------------------------------------------------------------- Cartesian Forces: Max 0.041802515 RMS 0.010667033 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.006147( 1) 3 H 1 0.001488( 2) 2 0.007810( 8) 4 H 1 0.001493( 3) 2 0.007856( 9) 3 0.000237( 14) 0 5 H 1 0.001251( 4) 2 0.007415( 10) 3 -0.000092( 15) 0 X 1 0.000000( 5) 2 0.000448( 11) 3 0.000000( 16) 0 6 Cl 1 0.023608( 6) 6 0.000448( 12) 2 -0.000799( 17) 0 7 H 2 -0.000156( 7) 1 -0.000229( 13) 3 0.000029( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023607855 RMS 0.006582816 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.51041 -20.40215 -11.10262 -10.23662 -7.70354 Alpha occ. eigenvalues -- -7.70340 -7.70339 -1.18730 -0.77697 -0.73531 Alpha occ. eigenvalues -- -0.52246 -0.45576 -0.41782 -0.35534 -0.30252 Alpha occ. eigenvalues -- -0.16392 -0.16348 -0.16142 Alpha virt. eigenvalues -- 0.19157 0.23686 0.24159 0.24696 0.29452 Alpha virt. eigenvalues -- 0.30479 0.30651 0.38341 0.39436 0.42526 Alpha virt. eigenvalues -- 0.43746 0.44421 0.45924 0.46240 0.47834 Alpha virt. eigenvalues -- 0.53427 0.59878 0.68951 0.71386 0.82029 Alpha virt. eigenvalues -- 0.84305 0.84538 0.86011 0.97247 0.97769 Alpha virt. eigenvalues -- 0.98318 1.04783 1.20496 1.33668 1.39461 Alpha virt. eigenvalues -- 1.41843 1.45813 1.45819 1.46502 1.46631 Alpha virt. eigenvalues -- 1.46730 1.55176 1.61015 1.66616 1.77127 Alpha virt. eigenvalues -- 1.84124 1.87055 1.94113 1.95142 1.98875 Alpha virt. eigenvalues -- 2.16000 2.17475 2.26227 2.45515 2.49618 Alpha virt. eigenvalues -- 2.58244 2.64740 2.86966 2.91301 2.91694 Alpha virt. eigenvalues -- 2.94219 2.95977 3.00120 3.02674 3.05029 Alpha virt. eigenvalues -- 3.19217 3.39582 3.52018 3.58768 3.70596 Alpha virt. eigenvalues -- 3.77824 4.31842 4.37445 4.45900 4.55327 Alpha virt. eigenvalues -- 5.71321 6.04027 6.29324 10.63787 25.24678 Alpha virt. eigenvalues -- 26.97118 26.97148 27.18286 51.74981 219.48434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.822149 0.074108 0.447120 0.447161 0.449391 -0.018687 2 O 0.074108 8.309955 -0.049953 -0.049974 -0.065541 0.029246 3 H 0.447120 -0.049953 0.572243 -0.031252 -0.019808 -0.044232 4 H 0.447161 -0.049974 -0.031252 0.572299 -0.019708 -0.044281 5 H 0.449391 -0.065541 -0.019808 -0.019708 0.537766 -0.039698 6 Cl -0.018687 0.029246 -0.044232 -0.044281 -0.039698 18.039789 7 H -0.014139 0.259882 -0.007233 -0.007242 0.011063 -0.000609 7 1 C -0.014139 2 O 0.259882 3 H -0.007233 4 H -0.007242 5 H 0.011063 6 Cl -0.000609 7 H 0.534573 Total atomic charges: 1 1 C -0.207103 2 O -0.507723 3 H 0.133116 4 H 0.132998 5 H 0.146535 6 Cl -0.921528 7 H 0.223705 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.205546 2 O -0.284018 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.921528 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 505.2978 Charge= -1.0000 electrons Dipole moment (Debye): X= -5.8295 Y= -1.5356 Z= 0.0023 Tot= 6.0283 Quadrupole moment (Debye-Ang): XX= -54.7184 YY= -28.7470 ZZ= -30.5802 XY= 5.0470 XZ= -0.0057 YZ= -0.0006 Octapole moment (Debye-Ang**2): XXX= -27.5780 YYY= -0.7386 ZZZ= 0.0117 XYY= -11.1277 XXY= -14.1583 XXZ= 0.0172 XZZ= -6.2280 YZZ= -0.9248 YYZ= -0.0098 XYZ= 0.0037 Hexadecapole moment (Debye-Ang**3): XXXX= -725.9540 YYYY= -45.2623 ZZZZ= -45.5097 XXXY= 42.9297 XXXZ= -0.0443 YYYX= 5.3970 YYYZ= -0.0023 ZZZX= -0.0070 ZZZY= 0.0005 XXYY= -103.3926 XXZZ= -116.2185 YYZZ= -15.4538 XXYZ= -0.0109 YYXZ= 0.0023 ZZXY= 1.4015 N-N= 8.901311011523D+01 E-N=-1.552749813032D+03 KE= 5.746649728116D+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 15.24520 hoc 0.00000 0.16000 hcoh1 -0.03885 0.00000 0.27767 hcoh2 0.03932 0.00000 -0.12159 0.29040 clcxo 8.44848 0.00000 0.02140 0.02158 5.41406 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 0.16003 0.00000 -0.06482 0.05600 -0.00134 hco2 -0.08425 0.00000 -0.00714 -0.05605 -0.13607 hco3 -0.07720 0.00000 0.06216 -0.00007 0.14022 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 0.38928 hco2 0.04291 0.38934 hco3 0.03246 0.03252 0.38774 CO 0.00000 0.00000 0.00000 0.33221 CCl 0.00000 0.00000 0.00000 0.00000 0.03778 Eigenvalues --- 0.01392 0.14136 0.16000 0.23693 0.29664 Eigenvalues --- 0.33221 0.35840 0.35845 0.36142 0.45795 Eigenvalues --- 0.46399 0.55721 0.69102 20.110831000.00000 RFO step: Lambda=-5.18198541D-04. 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 0.00045 0.00000 0.00094 0.00094 1.56402 hoc 1.84162 -0.00023 0.00000 -0.00143 -0.00143 1.84019 hcoh1 2.13361 0.00024 0.00000 0.00183 0.00183 2.13544 hcoh2 -2.07426 -0.00009 0.00000 0.00042 0.00042 -2.07384 clcxo 3.15500 -0.00080 0.00000 -0.00167 -0.00167 3.15333 hoch -1.07080 0.00003 0.00000 0.00122 0.00122 -1.06958 ch1 2.04332 0.00149 0.00000 0.00415 0.00415 2.04747 ch2 2.04324 0.00149 0.00000 0.00416 0.00416 2.04740 ch3 2.03860 0.00125 0.00000 0.00346 0.00346 2.04206 ho 1.81197 -0.00016 0.00000 -0.00028 -0.00028 1.81169 hco1 1.89112 0.00781 0.00000 0.01666 0.01666 1.90778 hco2 1.89112 0.00786 0.00000 0.01663 0.01663 1.90775 hco3 1.81468 0.00741 0.00000 0.01681 0.01681 1.83148 CO 2.81965 -0.00615 0.00000 -0.01847 -0.01847 2.80117 CCl 5.10226 0.02361 0.00000 0.00000 0.00000 5.10226 Item Value Threshold Converged? Maximum Force 0.007856 0.000450 NO RMS Force 0.003986 0.000300 NO Maximum Displacement 0.018475 0.001800 NO RMS Displacement 0.009074 0.001200 NO Predicted change in Energy=-2.587796D-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 1.482316( 1) 3 3 H 1 1.083472( 2) 2 109.308( 8) 4 4 H 1 1.083440( 3) 2 109.306( 9) 3 122.352( 14) 0 5 5 H 1 1.080612( 4) 2 104.936( 10) 3 -118.822( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.700000( 6) 6 89.612( 12) 2 180.673( 17) 0 8 7 H 2 0.958704( 7) 1 105.435( 13) 3 -61.282( 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 1.482316 3 1 1.022534 0.000000 -0.358240 4 1 -0.547161 -0.863798 -0.358203 5 1 -0.503356 0.914758 -0.278523 6 -1 -1.000000 0.000000 0.000000 7 17 -0.018291 0.031700 -2.699752 8 1 0.444035 -0.810457 1.737474 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.482316 0.000000 3 H 1.083472 2.105522 0.000000 4 H 1.083440 2.105479 1.791672 0.000000 5 H 1.080612 2.047120 1.780864 1.780879 0.000000 6 X 1.000000 1.788089 2.054016 1.039000 1.077503 7 Cl 2.700000 4.182228 2.562616 2.562123 2.622485 8 H 1.967949 0.958704 2.320241 2.318873 2.817473 6 7 8 6 X 0.000000 7 Cl 2.872876 0.000000 8 H 2.400186 4.540038 0.000000 Interatomic angles: O2-C1-H3=109.3077 O2-C1-H4=109.3062 H3-C1-H4=111.5493 O2-C1-H5=104.9363 H3-C1-H5=110.7558 H4-C1-H5=110.7597 O2-C1-X6= 90. H3-C1-X6=160.6923 H4-C1-X6= 59.6672 H5-C1-X6= 62.2376 O2-C1-Cl7=179.2233 H3-C1-Cl7= 71.0819 H4-C1-Cl7= 71.0558 H5-C1-Cl7= 74.2872 X6-C1-Cl7= 89.6118 C1-O2-H8=105.4352 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 -0.950599 0.036607 0.000181 2 8 -2.432196 0.082792 -0.000149 3 1 -0.608033 -0.465375 0.897162 4 1 -0.607791 -0.469218 -0.894506 5 1 -0.639680 1.071521 -0.001962 6 17 1.748982 -0.010940 -0.000038 7 1 -2.716023 -0.832934 0.000057 ---------------------------------------------------------- Rotational constants (GHZ): 125.8807924 2.2756577 2.2676978 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 89.2197448711 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.046D-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) = -574.634166695 A.U. after 9 cycles Convg = 0.7989D-08 -V/T = 1.9999 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= 37234637 words. Actual scratch disk usage= 36771471 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 = 0.1988212767D-01 E2= -0.7091201093D-01 alpha-beta T2 = 0.1183271522D+00 E2= -0.4581696148D+00 beta-beta T2 = 0.1988212767D-01 E2= -0.7091201093D-01 ANorm= 0.1076146555D+01 E2 = -0.5999936367D+00 EUMP2 = -0.57523416033197D+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. Inv2: IOpt= 1 Iter= 1 AM= 4.91D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017999 0.000075570 0.034709816 2 8 0.000216944 -0.000404517 -0.004408768 3 1 -0.000279475 -0.000015071 -0.001977759 4 1 0.000147046 0.000222850 -0.001986262 5 1 0.000083700 -0.000158505 -0.001829286 6 17 -0.000089746 0.000153366 -0.024614580 7 1 -0.000060471 0.000126307 0.000106839 ------------------------------------------------------------------- Cartesian Forces: Max 0.034709816 RMS 0.009364956 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.004302( 1) 3 H 1 0.000390( 2) 2 0.004011( 8) 4 H 1 0.000405( 3) 2 0.004019( 9) 3 -0.000010( 14) 0 5 H 1 0.000298( 4) 2 0.003704( 10) 3 -0.000006( 15) 0 X 1 0.000000( 5) 2 0.000393( 11) 3 0.000000( 16) 0 6 Cl 1 0.024615( 6) 6 0.000393( 12) 2 -0.000692( 17) 0 7 H 2 -0.000106( 7) 1 0.000254( 13) 3 0.000013( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.024614727 RMS 0.006108346 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= 1.55D+00 RLast= 3.51D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 15.24490 hoc 0.00013 0.16029 hcoh1 -0.03913 -0.00019 0.27769 hcoh2 0.03925 -0.00005 -0.12158 0.29040 clcxo 8.44900 -0.00023 0.02191 0.02170 5.41312 hoch 0.26519 -0.00012 0.00473 0.00474 0.15298 ch1 -0.00081 -0.00020 -0.00027 -0.00006 0.00142 ch2 -0.00081 -0.00020 -0.00028 -0.00006 0.00144 ch3 -0.00066 -0.00019 -0.00020 -0.00004 0.00117 ho 0.00008 -0.00003 0.00008 0.00002 -0.00015 hco1 0.15587 0.00059 -0.06771 0.05536 0.00602 hco2 -0.08841 0.00060 -0.01003 -0.05670 -0.12870 hco3 -0.08127 0.00040 0.05950 -0.00067 0.14742 CO 0.00457 -0.00057 0.00310 0.00069 -0.00807 CCl -0.00038 0.00058 -0.00074 -0.00017 0.00068 hoch ch1 ch2 ch3 ho hoch 0.01893 ch1 -0.00021 0.35710 ch2 -0.00022 -0.00133 0.35710 ch3 -0.00016 -0.00104 -0.00106 0.36059 ho 0.00005 0.00022 0.00022 0.00018 0.55719 hco1 -0.00207 -0.00933 -0.00945 -0.00760 0.00117 hco2 -0.00207 -0.00934 -0.00946 -0.00761 0.00117 hco3 -0.00192 -0.00884 -0.00896 -0.00719 0.00114 CO 0.00222 0.01011 0.01024 0.00823 -0.00128 CCl -0.00050 -0.00169 -0.00170 -0.00141 0.00011 hco1 hco2 hco3 CO CCl hco1 0.33531 hco2 -0.01108 0.33534 hco3 -0.01968 -0.01964 0.33746 CO 0.05887 0.05889 0.05684 0.26801 CCl -0.00679 -0.00678 -0.00685 0.00753 0.03778 Eigenvalues --- 0.01383 0.14053 0.16023 0.17651 0.23789 Eigenvalues --- 0.29704 0.35733 0.35843 0.36114 0.39063 Eigenvalues --- 0.46126 0.55720 0.69058 20.110831000.00000 RFO step: Lambda=-2.64434607D-05. Quartic linear search produced a step of 1.14061. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.56402 0.00039 0.00107 0.00066 0.00173 1.56575 hoc 1.84019 0.00025 -0.00163 0.00506 0.00344 1.84363 hcoh1 2.13544 -0.00001 0.00208 -0.00110 0.00099 2.13643 hcoh2 -2.07384 -0.00001 0.00048 -0.00014 0.00035 -2.07349 clcxo 3.15333 -0.00069 -0.00190 -0.00115 -0.00305 3.15028 hoch -1.06958 0.00001 0.00140 0.00022 0.00161 -1.06797 ch1 2.04747 0.00039 0.00473 -0.00237 0.00236 2.04983 ch2 2.04740 0.00040 0.00474 -0.00230 0.00245 2.04985 ch3 2.04206 0.00030 0.00394 -0.00215 0.00179 2.04385 ho 1.81169 -0.00011 -0.00032 -0.00010 -0.00041 1.81127 hco1 1.90778 0.00401 0.01900 -0.00085 0.01815 1.92593 hco2 1.90775 0.00402 0.01897 -0.00080 0.01817 1.92592 hco3 1.83148 0.00370 0.01917 -0.00022 0.01895 1.85044 CO 2.80117 -0.00430 -0.02107 -0.00700 -0.02807 2.77310 CCl 5.10226 0.02461 0.00000 0.00000 0.00000 5.10226 Item Value Threshold Converged? Maximum Force 0.004302 0.000450 NO RMS Force 0.002164 0.000300 NO Maximum Displacement 0.028072 0.001800 NO RMS Displacement 0.011104 0.001200 NO Predicted change in Energy=-1.675846D-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 1.467461( 1) 3 3 H 1 1.084722( 2) 2 110.347( 8) 4 4 H 1 1.084736( 3) 2 110.347( 9) 3 122.408( 14) 0 5 5 H 1 1.081560( 4) 2 106.022( 10) 3 -118.802( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.700000( 6) 6 89.711( 12) 2 180.498( 17) 0 8 7 H 2 0.958485( 7) 1 105.632( 13) 3 -61.190( 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 1.467461 3 1 1.017037 0.000000 -0.377170 4 1 -0.545087 -0.858647 -0.377171 5 1 -0.500843 0.910941 -0.298522 6 -1 -1.000000 0.000000 0.000000 7 17 -0.013630 0.023462 -2.699864 8 1 0.444813 -0.808783 1.725734 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.467461 0.000000 3 H 1.084722 2.106426 0.000000 4 H 1.084736 2.106433 1.782556 0.000000 5 H 1.081560 2.049232 1.771993 1.771887 0.000000 6 X 1.000000 1.775793 2.051998 1.042343 1.080780 7 Cl 2.700000 4.167413 2.541206 2.540761 2.606038 8 H 1.957076 0.958485 2.324603 2.324779 2.819455 6 7 8 6 X 0.000000 7 Cl 2.874498 0.000000 8 H 2.391605 4.526447 0.000000 Interatomic angles: O2-C1-H3=110.3474 O2-C1-H4=110.3472 H3-C1-H4=110.5026 O2-C1-H5=106.0223 H3-C1-H5=109.7677 H4-C1-H5=109.7569 O2-C1-X6= 90. H3-C1-X6=159.6526 H4-C1-X6= 59.834 H5-C1-X6= 62.4143 O2-C1-Cl7=179.4242 H3-C1-Cl7= 69.9426 H4-C1-Cl7= 69.919 H5-C1-Cl7= 73.4021 X6-C1-Cl7= 89.7108 C1-O2-H8=105.6321 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 -0.955993 0.038955 0.000150 2 8 -2.422850 0.081089 -0.000099 3 1 -0.593202 -0.461782 0.891367 4 1 -0.592887 -0.461365 -0.891189 5 1 -0.627746 1.069501 0.000336 6 17 1.743536 -0.011450 -0.000028 7 1 -2.707519 -0.834146 -0.000142 ---------------------------------------------------------- Rotational constants (GHZ): 126.8648594 2.2897986 2.2817222 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 89.5410574933 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.051D-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) = -574.634495869 A.U. after 9 cycles Convg = 0.8087D-08 -V/T = 1.9999 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= 37234637 words. Actual scratch disk usage= 36771456 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 = 0.1984713512D-01 E2= -0.7094439862D-01 alpha-beta T2 = 0.1180141480D+00 E2= -0.4579496163D+00 beta-beta T2 = 0.1984713512D-01 E2= -0.7094439862D-01 ANorm= 0.1075968595D+01 E2 = -0.5998384136D+00 EUMP2 = -0.57523433428252D+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. Inv2: IOpt= 1 Iter= 1 AM= 2.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078319 0.000091871 0.025804059 2 8 0.000170998 -0.000298104 -0.000030200 3 1 0.000075565 -0.000055097 -0.000098962 4 1 0.000020184 -0.000091256 -0.000087965 5 1 -0.000046625 0.000104033 0.000081209 6 17 -0.000074942 0.000130108 -0.025797254 7 1 -0.000066860 0.000118445 0.000129113 ------------------------------------------------------------------- Cartesian Forces: Max 0.025804059 RMS 0.007962991 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000099( 1) 3 H 1 0.000105( 2) 2 0.000136( 8) 4 H 1 0.000093( 3) 2 0.000122( 9) 3 -0.000127( 14) 0 5 H 1 0.000087( 4) 2 -0.000224( 10) 3 0.000018( 15) 0 X 1 0.000000( 5) 2 0.000282( 11) 3 0.000000( 16) 0 6 Cl 1 0.025797( 6) 6 0.000282( 12) 2 -0.000480( 17) 0 7 H 2 -0.000096( 7) 1 0.000292( 13) 3 -0.000003( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.025797460 RMS 0.006083354 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= 1.04D+00 RLast= 4.30D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 15.24447 hoc -0.00056 0.15928 hcoh1 -0.03907 -0.00021 0.27808 hcoh2 0.03923 -0.00011 -0.12150 0.29042 clcxo 8.44977 0.00098 0.02179 0.02174 5.41180 hoch 0.26508 -0.00038 0.00506 0.00479 0.15317 ch1 -0.00106 -0.00076 0.00034 0.00005 0.00184 ch2 -0.00107 -0.00077 0.00034 0.00005 0.00187 ch3 -0.00084 -0.00061 0.00029 0.00005 0.00147 ho 0.00021 0.00016 0.00007 0.00003 -0.00036 hco1 0.15322 -0.00403 -0.06498 0.05570 0.01057 hco2 -0.09106 -0.00402 -0.00730 -0.05636 -0.12416 hco3 -0.08369 -0.00393 0.06258 -0.00024 0.15154 CO 0.00815 0.00571 -0.00094 0.00017 -0.01421 CCl -0.00075 0.00014 -0.00107 -0.00027 0.00134 hoch ch1 ch2 ch3 ho hoch 0.01914 ch1 0.00016 0.35779 ch2 0.00016 -0.00063 0.35781 ch3 0.00015 -0.00046 -0.00047 0.36108 ho 0.00010 0.00031 0.00031 0.00024 0.55715 hco1 -0.00090 -0.00752 -0.00761 -0.00595 0.00199 hco2 -0.00090 -0.00752 -0.00761 -0.00596 0.00198 hco3 -0.00038 -0.00634 -0.00642 -0.00499 0.00190 CO 0.00036 0.00717 0.00725 0.00561 -0.00240 CCl -0.00088 -0.00246 -0.00248 -0.00202 0.00021 hco1 hco2 hco3 CO CCl hco1 0.33327 hco2 -0.01308 0.33337 hco3 -0.01791 -0.01783 0.34331 CO 0.05918 0.05915 0.05160 0.27132 CCl -0.01131 -0.01130 -0.01152 0.01387 0.03778 Eigenvalues --- 0.01409 0.14141 0.15620 0.18518 0.23795 Eigenvalues --- 0.29698 0.35772 0.35843 0.36123 0.38951 Eigenvalues --- 0.46126 0.55720 0.69029 20.110831000.00000 RFO step: Lambda=-1.26652225D-06. Quartic linear search produced a step of 0.00332. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.56575 0.00028 0.00001 0.00045 0.00045 1.56620 hoc 1.84363 0.00029 0.00001 0.00183 0.00184 1.84547 hcoh1 2.13643 -0.00013 0.00000 -0.00028 -0.00028 2.13615 hcoh2 -2.07349 0.00002 0.00000 -0.00006 -0.00006 -2.07355 clcxo 3.15028 -0.00048 -0.00001 -0.00078 -0.00079 3.14949 hoch -1.06797 0.00000 0.00001 0.00001 0.00002 -1.06795 ch1 2.04983 0.00011 0.00001 0.00030 0.00031 2.05013 ch2 2.04985 0.00009 0.00001 0.00026 0.00027 2.05013 ch3 2.04385 0.00009 0.00001 0.00024 0.00025 2.04410 ho 1.81127 -0.00010 0.00000 -0.00017 -0.00017 1.81110 hco1 1.92593 0.00014 0.00006 0.00013 0.00019 1.92611 hco2 1.92592 0.00012 0.00006 0.00013 0.00019 1.92611 hco3 1.85044 -0.00022 0.00006 -0.00018 -0.00012 1.85032 CO 2.77310 0.00010 -0.00009 0.00028 0.00019 2.77329 CCl 5.10226 0.02580 0.00000 0.00000 0.00000 5.10226 Item Value Threshold Converged? Maximum Force 0.000480 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.001844 0.001800 NO RMS Displacement 0.000559 0.001200 YES Predicted change in Energy=-6.351438D-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 1.467562( 1) 3 3 H 1 1.084884( 2) 2 110.358( 8) 4 4 H 1 1.084880( 3) 2 110.358( 9) 3 122.392( 14) 0 5 5 H 1 1.081692( 4) 2 106.016( 10) 3 -118.806( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.700000( 6) 6 89.737( 12) 2 180.453( 17) 0 8 7 H 2 0.958392( 7) 1 105.738( 13) 3 -61.189( 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 1.467562 3 1 1.017118 0.000000 -0.377418 4 1 -0.544880 -0.858854 -0.377411 5 1 -0.500973 0.911054 -0.298438 6 -1 -1.000000 0.000000 0.000000 7 17 -0.012404 0.021330 -2.699887 8 1 0.444553 -0.808279 1.727512 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.467562 0.000000 3 H 1.084884 2.106770 0.000000 4 H 1.084880 2.106763 1.782546 0.000000 5 H 1.081692 2.049329 1.772246 1.772213 0.000000 6 X 1.000000 1.775877 2.052123 1.042690 1.080793 7 Cl 2.700000 4.167522 2.540519 2.540108 2.607157 8 H 1.958377 0.958392 2.326343 2.326422 2.820390 6 7 8 6 X 0.000000 7 Cl 2.874925 0.000000 8 H 2.392561 4.527574 0.000000 Interatomic angles: O2-C1-H3=110.3582 O2-C1-H4=110.3579 H3-C1-H4=110.4783 O2-C1-H5=106.0156 H3-C1-H5=109.7689 H4-C1-H5=109.7661 O2-C1-X6= 90. H3-C1-X6=159.6418 H4-C1-X6= 59.8511 H5-C1-X6= 62.4102 O2-C1-Cl7=179.4764 H3-C1-Cl7= 69.9057 H4-C1-Cl7= 69.884 H5-C1-Cl7= 73.4609 X6-C1-Cl7= 89.7368 C1-O2-H8=105.7378 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 -0.955935 0.039499 0.000132 2 8 -2.422920 0.080659 -0.000103 3 1 -0.592554 -0.460969 0.891457 4 1 -0.592274 -0.460940 -0.891089 5 1 -0.628454 1.070428 0.000170 6 17 1.743582 -0.011567 -0.000027 7 1 -2.708640 -0.834152 -0.000052 ---------------------------------------------------------- Rotational constants (GHZ): 126.8517191 2.2896426 2.2815626 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 89.5362446293 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.052D-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) = -574.634503417 A.U. after 7 cycles Convg = 0.8462D-08 -V/T = 1.9999 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= 37234637 words. Actual scratch disk usage= 36771456 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 = 0.1984729768D-01 E2= -0.7094290577D-01 alpha-beta T2 = 0.1180171101D+00 E2= -0.4579459134D+00 beta-beta T2 = 0.1984729768D-01 E2= -0.7094290577D-01 ANorm= 0.1075970123D+01 E2 = -0.5998317249D+00 EUMP2 = -0.57523433514229D+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. Inv2: IOpt= 1 Iter= 1 AM= 3.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018038 -0.000043634 0.025791316 2 8 0.000048402 -0.000077792 -0.000032226 3 1 -0.000024051 -0.000039077 -0.000026419 4 1 0.000048773 -0.000001473 -0.000022567 5 1 -0.000012265 0.000026393 0.000112270 6 17 -0.000070404 0.000122148 -0.025803310 7 1 -0.000008493 0.000013435 -0.000019064 ------------------------------------------------------------------- Cartesian Forces: Max 0.025803310 RMS 0.007961377 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000051( 1) 3 H 1 -0.000013( 2) 2 0.000068( 8) 4 H 1 -0.000015( 3) 2 0.000061( 9) 3 -0.000081( 14) 0 5 H 1 -0.000003( 4) 2 -0.000237( 10) 3 0.000004( 15) 0 X 1 0.000000( 5) 2 0.000246( 11) 3 0.000000( 16) 0 6 Cl 1 0.025804( 6) 6 0.000246( 12) 2 -0.000417( 17) 0 7 H 2 -0.000020( 7) 1 -0.000025( 13) 3 -0.000002( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.025803521 RMS 0.006083636 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= 1.35D+00 RLast= 2.17D-03 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 15.22040 hoc -0.04775 0.16945 hcoh1 -0.02788 0.01501 0.27340 hcoh2 0.04048 -0.00102 -0.12184 0.29046 clcxo 8.49112 0.08100 0.00262 0.01961 5.34074 hoch 0.26459 0.00007 0.00526 0.00478 0.15400 ch1 -0.00862 0.00284 0.00278 -0.00013 0.01465 ch2 -0.00763 0.00316 0.00242 -0.00013 0.01296 ch3 -0.00739 0.00079 0.00252 -0.00006 0.01256 ho 0.00582 0.00373 -0.00205 -0.00002 -0.00993 hco1 0.14310 -0.01658 -0.06038 0.05604 0.02788 hco2 -0.10083 -0.01523 -0.00291 -0.05606 -0.10745 hco3 -0.07097 0.04292 0.05568 -0.00155 0.12945 CO 0.00843 0.01578 -0.00226 -0.00024 -0.01478 CCl -0.00098 -0.00050 -0.00108 -0.00028 0.00173 hoch ch1 ch2 ch3 ho hoch 0.01920 ch1 0.00037 0.35894 ch2 0.00036 0.00054 0.35898 ch3 0.00030 0.00022 0.00025 0.36142 ho 0.00011 0.00073 0.00062 0.00074 0.55639 hco1 -0.00071 -0.00878 -0.00858 -0.00714 0.00387 hco2 -0.00069 -0.00855 -0.00838 -0.00696 0.00374 hco3 0.00054 0.00232 0.00134 0.00215 -0.00259 CO 0.00005 0.00808 0.00802 0.00621 -0.00325 CCl -0.00098 -0.00274 -0.00276 -0.00225 0.00028 hco1 hco2 hco3 CO CCl hco1 0.32931 hco2 -0.01686 0.32978 hco3 -0.01095 -0.01091 0.34170 CO 0.06000 0.06003 0.05303 0.27267 CCl -0.01251 -0.01250 -0.01267 0.01541 0.03778 Eigenvalues --- 0.01414 0.13066 0.14411 0.18844 0.23692 Eigenvalues --- 0.29664 0.35831 0.35869 0.36098 0.39198 Eigenvalues --- 0.46075 0.55469 0.61570 20.110831000.00000 RFO step: Lambda=-6.22682444D-07. Quartic linear search produced a step of 0.55994. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.56620 0.00025 0.00025 0.00038 0.00064 1.56684 hoc 1.84547 -0.00003 0.00103 -0.00065 0.00038 1.84585 hcoh1 2.13615 -0.00008 -0.00016 -0.00011 -0.00027 2.13588 hcoh2 -2.07355 0.00000 -0.00003 -0.00007 -0.00011 -2.07366 clcxo 3.14949 -0.00042 -0.00044 -0.00066 -0.00111 3.14839 hoch -1.06795 0.00000 0.00001 0.00009 0.00010 -1.06786 ch1 2.05013 -0.00001 0.00017 -0.00017 0.00000 2.05014 ch2 2.05013 -0.00002 0.00015 -0.00016 -0.00001 2.05012 ch3 2.04410 0.00000 0.00014 -0.00010 0.00004 2.04414 ho 1.81110 -0.00002 -0.00010 0.00002 -0.00007 1.81103 hco1 1.92611 0.00007 0.00011 0.00001 0.00011 1.92622 hco2 1.92611 0.00006 0.00010 0.00000 0.00011 1.92622 hco3 1.85032 -0.00024 -0.00006 -0.00021 -0.00028 1.85004 CO 2.77329 -0.00005 0.00011 -0.00046 -0.00035 2.77294 CCl 5.10226 0.02580 0.00000 0.00000 0.00000 5.10226 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000149 0.000300 YES Maximum Displacement 0.001107 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-4.392209D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! clcx 89.7368 -DE/DX = 0.0002 ! ! hoc 105.7378 -DE/DX = 0. ! ! hcoh1 122.3922 -DE/DX = -0.0001 ! ! hcoh2 -118.8056 -DE/DX = 0. ! ! clcxo 180.4526 -DE/DX = -0.0004 ! ! hoch -61.1892 -DE/DX = 0. ! ! ch1 1.0849 -DE/DX = 0. ! ! ch2 1.0849 -DE/DX = 0. ! ! ch3 1.0817 -DE/DX = 0. ! ! ho 0.9584 -DE/DX = 0. ! ! hco1 110.3582 -DE/DX = 0.0001 ! ! hco2 110.3579 -DE/DX = 0.0001 ! ! hco3 106.0156 -DE/DX = -0.0002 ! ! CO 1.4676 -DE/DX = -0.0001 ! ! CCl 2.7 -DE/DX = 0.0258 ! ------------------------------------------------------------------------ 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 1.467562( 1) 3 3 H 1 1.084884( 2) 2 110.358( 8) 4 4 H 1 1.084880( 3) 2 110.358( 9) 3 122.392( 14) 0 5 5 H 1 1.081692( 4) 2 106.016( 10) 3 -118.806( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.700000( 6) 6 89.737( 12) 2 180.453( 17) 0 8 7 H 2 0.958392( 7) 1 105.738( 13) 3 -61.189( 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 1.467562 3 1 1.017118 0.000000 -0.377418 4 1 -0.544880 -0.858854 -0.377411 5 1 -0.500973 0.911054 -0.298438 6 -1 -1.000000 0.000000 0.000000 7 17 -0.012404 0.021330 -2.699887 8 1 0.444553 -0.808279 1.727512 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.467562 0.000000 3 H 1.084884 2.106770 0.000000 4 H 1.084880 2.106763 1.782546 0.000000 5 H 1.081692 2.049329 1.772246 1.772213 0.000000 6 X 1.000000 1.775877 2.052123 1.042690 1.080793 7 Cl 2.700000 4.167522 2.540519 2.540108 2.607157 8 H 1.958377 0.958392 2.326343 2.326422 2.820390 6 7 8 6 X 0.000000 7 Cl 2.874925 0.000000 8 H 2.392561 4.527574 0.000000 Interatomic angles: O2-C1-H3=110.3582 O2-C1-H4=110.3579 H3-C1-H4=110.4783 O2-C1-H5=106.0156 H3-C1-H5=109.7689 H4-C1-H5=109.7661 O2-C1-X6= 90. H3-C1-X6=159.6418 H4-C1-X6= 59.8511 H5-C1-X6= 62.4102 O2-C1-Cl7=179.4764 H3-C1-Cl7= 69.9057 H4-C1-Cl7= 69.884 H5-C1-Cl7= 73.4609 X6-C1-Cl7= 89.7368 C1-O2-H8=105.7378 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 -0.955935 0.039499 0.000132 2 8 -2.422920 0.080659 -0.000103 3 1 -0.592554 -0.460969 0.891457 4 1 -0.592274 -0.460940 -0.891089 5 1 -0.628454 1.070428 0.000170 6 17 1.743582 -0.011567 -0.000027 7 1 -2.708640 -0.834152 -0.000052 ---------------------------------------------------------- Rotational constants (GHZ): 126.8517191 2.2896426 2.2815626 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 89.5362446293 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.50915 -20.40544 -11.09877 -10.23546 -7.70238 Alpha occ. eigenvalues -- -7.70223 -7.70223 -1.19567 -0.77636 -0.73378 Alpha occ. eigenvalues -- -0.52734 -0.45437 -0.42464 -0.35195 -0.30088 Alpha occ. eigenvalues -- -0.16295 -0.16239 -0.16041 Alpha virt. eigenvalues -- 0.19115 0.23678 0.24165 0.24641 0.29467 Alpha virt. eigenvalues -- 0.30513 0.30690 0.38315 0.39502 0.42596 Alpha virt. eigenvalues -- 0.44126 0.44422 0.46130 0.46433 0.47957 Alpha virt. eigenvalues -- 0.53638 0.60841 0.69231 0.71655 0.82007 Alpha virt. eigenvalues -- 0.84379 0.84564 0.85733 0.97850 0.97869 Alpha virt. eigenvalues -- 0.98894 1.05103 1.20639 1.34148 1.39776 Alpha virt. eigenvalues -- 1.41844 1.45898 1.45904 1.46450 1.46626 Alpha virt. eigenvalues -- 1.46869 1.54537 1.60259 1.67046 1.76531 Alpha virt. eigenvalues -- 1.83966 1.88402 1.94538 1.96704 1.98012 Alpha virt. eigenvalues -- 2.14398 2.19219 2.25952 2.48113 2.50352 Alpha virt. eigenvalues -- 2.59203 2.66459 2.86236 2.90997 2.91572 Alpha virt. eigenvalues -- 2.93591 2.96316 2.99990 3.02910 3.03172 Alpha virt. eigenvalues -- 3.18352 3.43792 3.51891 3.60877 3.71277 Alpha virt. eigenvalues -- 3.80633 4.31821 4.37012 4.45611 4.57250 Alpha virt. eigenvalues -- 5.71050 6.06143 6.31088 10.63842 25.24984 Alpha virt. eigenvalues -- 26.97327 26.97375 27.19349 51.74869 219.48527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.848954 0.068164 0.449615 0.449653 0.450642 -0.025544 2 O 0.068164 8.294909 -0.049709 -0.049711 -0.065953 0.030885 3 H 0.449615 -0.049709 0.575338 -0.033013 -0.020994 -0.046565 4 H 0.449653 -0.049711 -0.033013 0.575279 -0.020991 -0.046605 5 H 0.450642 -0.065953 -0.020994 -0.020991 0.541531 -0.041008 6 Cl -0.025544 0.030885 -0.046565 -0.046605 -0.041008 18.052654 7 H -0.015476 0.259778 -0.007584 -0.007582 0.011409 -0.000606 7 1 C -0.015476 2 O 0.259778 3 H -0.007584 4 H -0.007582 5 H 0.011409 6 Cl -0.000606 7 H 0.533723 Total atomic charges: 1 1 C -0.226009 2 O -0.488364 3 H 0.132913 4 H 0.132969 5 H 0.145363 6 Cl -0.923211 7 H 0.226338 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.185237 2 O -0.262026 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.923211 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 500.3644 Charge= -1.0000 electrons Dipole moment (Debye): X= -5.9391 Y= -1.5251 Z= 0.0004 Tot= 6.1318 Quadrupole moment (Debye-Ang): XX= -54.1094 YY= -28.7831 ZZ= -30.6333 XY= 5.0224 XZ= -0.0007 YZ= 0.0001 Octapole moment (Debye-Ang**2): XXX= -29.1703 YYY= -0.8068 ZZZ= 0.0002 XYY= -11.1375 XXY= -13.9927 XXZ= 0.0020 XZZ= -6.2211 YZZ= -0.8708 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (Debye-Ang**3): XXXX= -713.8591 YYYY= -45.3354 ZZZZ= -45.6088 XXXY= 42.3281 XXXZ= -0.0023 YYYX= 5.5319 YYYZ= 0.0003 ZZZX= 0.0002 ZZZY= -0.0002 XXYY= -102.1591 XXZZ= -114.9469 YYZZ= -15.4895 XXYZ= 0.0006 YYXZ= 0.0004 ZZXY= 1.3300 N-N= 8.953624462932D+01 E-N=-1.553815954538D+03 KE= 5.746872089494D+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=89.73677181\hoc=105.7377 8344\hcoh1=122.39216266\hcoh2=-118.8056256\clcxo=180.45264077\hoch=-61 .18919631\ch1=1.08488428\ch2=1.08487952\ch3=1.0816924\ho=0.95839249\hc o1=110.35816744\hco2=110.35789256\hco3=106.01561125\CO=1.46756192\CCl= 2.7\\Version=SGI-G94RevC.3\HF=-574.6345034\MP2=-575.2343351\RMSD=8.462 e-09\RMSF=7.961e-03\Dipole=0.3108867,-0.5642661,2.3222996\PG=C01 [X(C1 H4Cl1O1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 28 minutes 15.1 seconds. File lengths (MBytes): RWF= 294 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94