Entering Gaussian System, Link 0=g94 Input=path3_130.com Output=path3_130.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-309.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 311. 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 2-Mar-1998 *************************************** %chk=/itchy-tmp/path3_130 %mem=16000000 %rwf=/itchy-tmp/path3_130 %d2e=/itchy-tmp/path3_130 %int=/itchy-tmp/path3_130 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 102.7627 hoc 104.34644 hcoh1 119.66441 hcoh2 -119.30024 hoch -71.45989 ch1 1.09303 ch2 1.08957 ch3 1.093 ho 0.96142 hco1 111.40521 hco2 112.02318 hco3 106.31063 CO 1.43156 CCl 3.49024 Constants: clcxo 130. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! clcx 102.7627 estimate D2E/DX2 ! ! hoc 104.3464 estimate D2E/DX2 ! ! hcoh1 119.6644 estimate D2E/DX2 ! ! hcoh2 -119.3002 estimate D2E/DX2 ! ! hoch -71.4599 estimate D2E/DX2 ! ! ch1 1.093 estimate D2E/DX2 ! ! ch2 1.0896 estimate D2E/DX2 ! ! ch3 1.093 estimate D2E/DX2 ! ! ho 0.9614 estimate D2E/DX2 ! ! hco1 111.4052 estimate D2E/DX2 ! ! hco2 112.0232 estimate D2E/DX2 ! ! hco3 106.3106 estimate D2E/DX2 ! ! CO 1.4316 estimate D2E/DX2 ! ! CCl 3.4902 estimate D2E/DX2 ! ! clcxo 130. 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 1.431557( 1) 3 3 H 1 1.093034( 2) 2 111.405( 8) 4 4 H 1 1.089567( 3) 2 112.023( 9) 3 119.664( 14) 0 5 5 H 1 1.093002( 4) 2 106.311( 10) 3 -119.300( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.490238( 6) 6 102.763( 12) 2 130.000( 17) 0 8 7 H 2 0.961424( 7) 1 104.346( 13) 3 -71.460( 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 1.431557 3 1 1.017639 0.000000 -0.398915 4 1 -0.499900 -0.877684 -0.408568 5 1 -0.513372 0.914809 -0.306964 6 -1 -1.000000 0.000000 0.000000 7 17 0.771041 -2.607620 -2.188053 8 1 0.296169 -0.883102 1.669783 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431557 0.000000 3 H 1.093034 2.094330 0.000000 4 H 1.089567 2.099115 1.753096 0.000000 5 H 1.093002 2.030488 1.785869 1.795421 0.000000 6 X 1.000000 1.746240 2.056697 1.089659 1.080699 7 Cl 3.490238 4.527224 3.171988 2.788286 4.194725 8 H 1.912004 0.961424 2.362181 2.225600 2.792019 6 7 8 6 X 0.000000 7 Cl 3.837166 0.000000 8 H 2.290873 4.252336 0.000000 Interatomic angles: O2-C1-H3=111.4052 O2-C1-H4=112.0232 H3-C1-H4=106.8762 O2-C1-H5=106.3106 H3-C1-H5=109.56 H4-C1-H5=110.6954 O2-C1-X6= 90. H3-C1-X6=158.5948 H4-C1-X6= 62.6899 H5-C1-X6= 61.9858 O2-C1-Cl7=128.8223 H3-C1-Cl7= 64.2483 H4-C1-Cl7= 42.6462 H5-C1-Cl7=123.5739 X6-C1-Cl7=102.7627 C1-O2-H8=104.3464 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 -1.427195 0.542041 0.000546 2 8 -2.506333 -0.398591 -0.004562 3 1 -0.937366 0.581898 0.976866 4 1 -0.658948 0.286434 -0.728575 5 1 -1.867763 1.515894 -0.227849 6 17 2.008953 -0.070046 -0.000724 7 1 -2.074296 -1.256963 0.025090 ---------------------------------------------------------- Rotational constants (GHZ): 41.7795425 1.8314305 1.7736074 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 81.8824089870 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.067D-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) = -574.652948667 A.U. after 13 cycles Convg = 0.2261D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36635312 words. Actual scratch disk usage= 36179331 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 = 0.1926730603D-01 E2= -0.6979492039D-01 alpha-beta T2 = 0.1163071656D+00 E2= -0.4544478287D+00 beta-beta T2 = 0.1926730603D-01 E2= -0.6979492039D-01 ANorm= 0.1074635649D+01 E2 = -0.5940376695D+00 EUMP2 = -0.57524698633636D+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= 2.78D-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 0.000706527 0.002881938 -0.002814355 2 8 0.000640216 -0.004347512 0.003934913 3 1 -0.000993215 0.000176646 -0.000490134 4 1 -0.000307058 0.001063163 -0.001465788 5 1 0.000029249 -0.001120572 -0.000353085 6 17 0.000129087 -0.001014583 0.000079069 7 1 -0.000204807 0.002360920 0.001109380 ------------------------------------------------------------------- Cartesian Forces: Max 0.004347512 RMS 0.001765149 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.005044( 1) 3 H 1 -0.000746( 2) 2 0.001691( 8) 4 H 1 -0.000166( 3) 2 0.003394( 9) 3 0.001514( 14) 0 5 H 1 -0.000852( 4) 2 0.001275( 10) 3 -0.001037( 15) 0 X 1 0.000000( 5) 2 0.000649( 11) 3 0.000842( 16) 0 6 Cl 1 0.000737( 6) 6 -0.000228( 12) 2 -0.004585( 17) 0 7 H 2 -0.001957( 7) 1 0.002990( 13) 3 0.000980( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005044293 RMS 0.002142131 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.51633 -20.42970 -11.12498 -10.24116 -7.70804 Alpha occ. eigenvalues -- -7.70801 -7.70800 -1.22743 -0.78188 -0.74741 Alpha occ. eigenvalues -- -0.55600 -0.47672 -0.45545 -0.37402 -0.31510 Alpha occ. eigenvalues -- -0.16499 -0.16426 -0.16421 Alpha virt. eigenvalues -- 0.18960 0.21846 0.22335 0.25369 0.29852 Alpha virt. eigenvalues -- 0.29921 0.30064 0.36675 0.37269 0.39215 Alpha virt. eigenvalues -- 0.41271 0.43059 0.45153 0.46061 0.47099 Alpha virt. eigenvalues -- 0.50166 0.56625 0.68423 0.69192 0.82840 Alpha virt. eigenvalues -- 0.84294 0.84783 0.85161 0.89692 0.96695 Alpha virt. eigenvalues -- 0.97433 1.02596 1.18037 1.31159 1.37113 Alpha virt. eigenvalues -- 1.38563 1.39169 1.45636 1.45717 1.46177 Alpha virt. eigenvalues -- 1.46415 1.48278 1.51012 1.57240 1.74629 Alpha virt. eigenvalues -- 1.81678 1.86045 1.90436 1.94583 1.96362 Alpha virt. eigenvalues -- 2.09039 2.10637 2.22715 2.43909 2.48056 Alpha virt. eigenvalues -- 2.55987 2.64783 2.81582 2.89177 2.90196 Alpha virt. eigenvalues -- 2.90918 2.94144 2.96188 2.96648 3.01645 Alpha virt. eigenvalues -- 3.15444 3.30992 3.47067 3.60807 3.69688 Alpha virt. eigenvalues -- 3.81688 4.28800 4.31971 4.44058 4.56236 Alpha virt. eigenvalues -- 5.68205 6.06086 6.30197 10.55463 25.20394 Alpha virt. eigenvalues -- 26.94808 26.95258 27.04701 51.72164 219.38452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.813304 0.120505 0.431018 0.439126 0.414839 -0.005599 2 O 0.120505 8.178988 -0.037600 -0.032086 -0.065486 -0.002541 3 H 0.431018 -0.037600 0.554554 -0.026571 -0.036786 -0.006986 4 H 0.439126 -0.032086 -0.026571 0.497457 -0.029032 -0.008096 5 H 0.414839 -0.065486 -0.036786 -0.029032 0.637126 0.002568 6 Cl -0.005599 -0.002541 -0.006986 -0.008096 0.002568 17.992441 7 H -0.016677 0.289906 -0.008043 -0.008688 0.010453 0.001520 7 1 C -0.016677 2 O 0.289906 3 H -0.008043 4 H -0.008688 5 H 0.010453 6 Cl 0.001520 7 H 0.474642 Total atomic charges: 1 1 C -0.196516 2 O -0.451685 3 H 0.130414 4 H 0.167890 5 H 0.066318 6 Cl -0.973307 7 H 0.256887 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.168106 2 O -0.194799 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.973307 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 622.2120 Charge= -1.0000 electrons Dipole moment (Debye): X= -6.7013 Y= -0.0392 Z= 0.0266 Tot= 6.7015 Quadrupole moment (Debye-Ang): XX= -61.7061 YY= -28.0065 ZZ= -30.8214 XY= 0.9034 XZ= -0.1205 YZ= -0.0741 Octapole moment (Debye-Ang**2): XXX= -25.4711 YYY= -5.1942 ZZZ= 0.3310 XYY= -13.9014 XXY= 2.6414 XXZ= 0.1568 XZZ= -6.9638 YZZ= -0.3526 YYZ= -0.0577 XYZ= 0.3420 Hexadecapole moment (Debye-Ang**3): XXXX= -964.5273 YYYY= -65.4931 ZZZZ= -46.2134 XXXY= -0.7903 XXXZ= 0.1364 YYYX= 13.2476 YYYZ= -0.5653 ZZZX= -0.3838 ZZZY= 0.2685 XXYY= -129.5162 XXZZ= -140.5893 YYZZ= -20.2001 XXYZ= -0.9447 YYXZ= 0.2523 ZZXY= 1.6375 N-N= 8.188240898699D+01 E-N=-1.537912748103D+03 KE= 5.745694329135D+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 hoch clcx 0.39763 hoc 0.00000 0.16000 hcoh1 0.10162 0.00000 0.33194 hcoh2 0.05740 0.00000 -0.11354 0.28012 hoch -0.01608 0.00000 0.01274 0.01274 0.05097 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 0.07093 0.00000 -0.04795 0.06112 0.00000 hco2 -0.09483 0.00000 -0.04959 -0.06556 0.00000 hco3 -0.06729 0.00000 0.07284 -0.03227 0.00000 CO 0.00000 0.00000 0.00000 0.00000 0.00000 CCl 0.00000 0.00000 0.00000 0.00000 0.00000 clcxo -0.00674 0.00000 0.06633 -0.01967 -0.00291 ch1 ch2 ch3 ho hco1 ch1 0.34464 ch2 0.00000 0.34863 ch3 0.00000 0.00000 0.34468 ho 0.00000 0.00000 0.00000 0.55168 hco1 0.00000 0.00000 0.00000 0.00000 0.32647 hco2 0.00000 0.00000 0.00000 0.00000 0.07865 hco3 0.00000 0.00000 0.00000 0.00000 0.03969 CO 0.00000 0.00000 0.00000 0.00000 0.00000 CCl 0.00000 0.00000 0.00000 0.00000 0.00000 clcxo 0.00000 0.00000 0.00000 0.00000 0.06445 hco2 hco3 CO CCl clcxo hco2 0.34015 hco3 0.04437 0.40511 CO 0.00000 0.00000 0.40766 CCl 0.00000 0.00000 0.00000 0.01328 clcxo 0.01826 0.14319 0.00000 0.00000 0.44333 Eigenvalues --- 0.01328 0.04447 0.12820 0.15755 0.16000 Eigenvalues --- 0.32232 0.34464 0.34468 0.34863 0.40766 Eigenvalues --- 0.43073 0.49443 0.55168 0.554681000.00000 RFO step: Lambda=-2.35907418D-04. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.79355 -0.00023 0.00000 0.00095 0.00095 1.79450 hoc 1.82119 0.00299 0.00000 0.01866 0.01866 1.83985 hcoh1 2.08854 0.00151 0.00000 0.00496 0.00496 2.09349 hcoh2 -2.08218 -0.00104 0.00000 -0.00106 -0.00106 -2.08324 hoch -1.24721 0.00098 0.00000 0.01846 0.01846 -1.22875 ch1 2.06553 -0.00075 0.00000 -0.00216 -0.00216 2.06337 ch2 2.05898 -0.00017 0.00000 -0.00048 -0.00048 2.05851 ch3 2.06547 -0.00085 0.00000 -0.00247 -0.00247 2.06300 ho 1.81683 -0.00196 0.00000 -0.00355 -0.00355 1.81328 hco1 1.94439 0.00169 0.00000 0.00341 0.00341 1.94780 hco2 1.95517 0.00339 0.00000 0.00985 0.00985 1.96502 hco3 1.85547 0.00128 0.00000 0.00092 0.00092 1.85639 CO 2.70525 0.00504 0.00000 0.01237 0.01237 2.71762 CCl 6.59559 0.00074 0.00000 0.05454 0.05454 6.65013 clcxo 2.26893 -0.00458 0.00000 0.00000 0.00000 2.26893 Item Value Threshold Converged? Maximum Force 0.005044 0.000450 NO RMS Force 0.002078 0.000300 NO Maximum Displacement 0.054537 0.001800 NO RMS Displacement 0.016280 0.001200 NO Predicted change in Energy=-1.174867D-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 1.438101( 1) 3 3 H 1 1.091890( 2) 2 111.601( 8) 4 4 H 1 1.089315( 3) 2 112.587( 9) 3 119.948( 14) 0 5 5 H 1 1.091694( 4) 2 106.363( 10) 3 -119.361( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.519098( 6) 6 102.817( 12) 2 130.000( 17) 0 8 7 H 2 0.959548( 7) 1 105.415( 13) 3 -70.402( 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 1.438101 3 1 1.015208 0.000000 -0.401966 4 1 -0.502095 -0.871466 -0.418395 5 1 -0.513589 0.912925 -0.307557 6 -1 -1.000000 0.000000 0.000000 7 17 0.780688 -2.628613 -2.205668 8 1 0.310267 -0.871441 1.693165 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438101 0.000000 3 H 1.091890 2.101545 0.000000 4 H 1.089315 2.111428 1.749837 0.000000 5 H 1.091694 2.035811 1.783133 1.787867 0.000000 6 X 1.000000 1.751609 2.054906 1.087390 1.079175 7 Cl 3.519098 4.560278 3.196552 2.815571 4.221429 8 H 1.929373 0.959548 2.376115 2.262436 2.804566 6 7 8 6 X 0.000000 7 Cl 3.865932 0.000000 8 H 2.311496 4.302307 0.000000 Interatomic angles: O2-C1-H3=111.6008 O2-C1-H4=112.5873 H3-C1-H4=106.6879 O2-C1-H5=106.3632 H3-C1-H5=109.4934 H4-C1-H5=110.1181 O2-C1-X6= 90. H3-C1-X6=158.3992 H4-C1-X6= 62.5531 H5-C1-X6= 61.9364 O2-C1-Cl7=128.8123 H3-C1-Cl7= 64.0873 H4-C1-Cl7= 42.6033 H5-C1-Cl7=123.5338 X6-C1-Cl7=102.8173 C1-O2-H8=105.4155 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 -1.439691 0.544823 0.002444 2 8 -2.523195 -0.400723 -0.007360 3 1 -0.947484 0.582061 0.976388 4 1 -0.668632 0.305192 -0.728755 5 1 -1.879382 1.518754 -0.220998 6 17 2.025131 -0.070844 -0.000966 7 1 -2.108033 -1.264819 0.034008 ---------------------------------------------------------- Rotational constants (GHZ): 41.4216442 1.8035484 1.7467811 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 81.4413575036 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.090D-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) = -574.653243288 A.U. after 10 cycles Convg = 0.2496D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36621365 words. Actual scratch disk usage= 36165580 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 = 0.1926489827D-01 E2= -0.6974846105D-01 alpha-beta T2 = 0.1163410544D+00 E2= -0.4543642292D+00 beta-beta T2 = 0.1926489827D-01 E2= -0.6974846105D-01 ANorm= 0.1074649176D+01 E2 = -0.5938611513D+00 EUMP2 = -0.57524710443891D+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= 2.62D-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 0.000641095 0.001607903 0.000315156 2 8 -0.000576450 -0.001158005 -0.000553324 3 1 -0.000048777 0.000190938 0.000071452 4 1 -0.000320018 -0.000114046 0.000029119 5 1 -0.000090305 -0.000027052 0.000429499 6 17 0.000039780 -0.000695439 0.000251471 7 1 0.000354675 0.000195702 -0.000543373 ------------------------------------------------------------------- Cartesian Forces: Max 0.001607903 RMS 0.000553624 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.001097( 1) 3 H 1 -0.000072( 2) 2 -0.000100( 8) 4 H 1 0.000228( 3) 2 -0.000260( 9) 3 0.000419( 14) 0 5 H 1 -0.000101( 4) 2 -0.000862( 10) 3 -0.000182( 15) 0 X 1 0.000000( 5) 2 0.000537( 11) 3 0.000828( 16) 0 6 Cl 1 0.000371( 6) 6 -0.000290( 12) 2 -0.004148( 17) 0 7 H 2 -0.000207( 7) 1 -0.000918( 13) 3 0.000699( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004147814 RMS 0.001107398 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= 1.01D+00 RLast= 6.31D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.39769 hoc 0.00079 0.16433 hcoh1 0.10175 -0.00040 0.33142 hcoh2 0.05738 0.00030 -0.11338 0.28007 hoch -0.01549 0.00051 0.01134 0.01326 0.04775 ch1 -0.00007 -0.00008 0.00016 -0.00006 0.00035 ch2 -0.00004 -0.00059 -0.00012 0.00002 -0.00049 ch3 -0.00008 -0.00005 0.00019 -0.00007 0.00045 ho -0.00010 0.00007 0.00032 -0.00011 0.00079 hco1 0.07107 0.00063 -0.04807 0.06119 -0.00006 hco2 -0.09443 0.00176 -0.04994 -0.06537 -0.00025 hco3 -0.06716 0.00213 0.07333 -0.03236 0.00192 CO 0.00058 0.00402 0.00004 0.00014 0.00147 CCl 0.00194 0.00549 -0.00309 0.00129 -0.00559 clcxo -0.00689 -0.00295 0.06555 -0.01950 -0.00583 ch1 ch2 ch3 ho hco1 ch1 0.34460 ch2 0.00006 0.34865 ch3 -0.00005 0.00006 0.34462 ho -0.00009 0.00009 -0.00011 0.55150 hco1 0.00000 -0.00010 0.00001 0.00004 0.32656 hco2 0.00002 -0.00030 0.00004 0.00014 0.07889 hco3 -0.00023 -0.00008 -0.00026 -0.00036 0.04007 CO -0.00019 -0.00042 -0.00019 -0.00017 0.00063 CCl 0.00059 -0.00154 0.00080 0.00158 0.00054 clcxo 0.00034 0.00008 0.00039 0.00056 0.06391 hco2 hco3 CO CCl clcxo hco2 0.34080 hco3 0.04546 0.40531 CO 0.00177 0.00147 0.41108 CCl 0.00135 0.00587 0.00699 0.00837 clcxo 0.01670 0.14305 -0.00196 -0.00863 0.44333 Eigenvalues --- 0.00710 0.04269 0.12709 0.15755 0.16475 Eigenvalues --- 0.32165 0.34457 0.34466 0.34866 0.41110 Eigenvalues --- 0.43195 0.49441 0.55150 0.555071000.00000 RFO step: Lambda=-6.05806176D-05. Quartic linear search produced a step of 0.00763. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.79450 -0.00029 0.00001 -0.00156 -0.00155 1.79295 hoc 1.83985 -0.00092 0.00014 -0.00807 -0.00793 1.83192 hcoh1 2.09349 0.00042 0.00004 0.00174 0.00177 2.09527 hcoh2 -2.08324 -0.00018 -0.00001 -0.00212 -0.00212 -2.08537 hoch -1.22875 0.00070 0.00014 0.02308 0.02322 -1.20553 ch1 2.06337 -0.00007 -0.00002 -0.00035 -0.00036 2.06301 ch2 2.05851 0.00023 0.00000 0.00099 0.00099 2.05950 ch3 2.06300 -0.00010 -0.00002 -0.00048 -0.00050 2.06250 ho 1.81328 -0.00021 -0.00003 -0.00060 -0.00062 1.81266 hco1 1.94780 -0.00010 0.00003 0.00138 0.00141 1.94921 hco2 1.96502 -0.00026 0.00008 -0.00142 -0.00135 1.96367 hco3 1.85639 -0.00086 0.00001 -0.00398 -0.00398 1.85241 CO 2.71762 -0.00110 0.00009 -0.00399 -0.00390 2.71372 CCl 6.65013 0.00037 0.00042 0.07218 0.07259 6.72272 clcxo 2.26893 -0.00415 0.00000 0.00000 0.00000 2.26893 Item Value Threshold Converged? Maximum Force 0.001097 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.072592 0.001800 NO RMS Displacement 0.019863 0.001200 NO Predicted change in Energy=-3.011892D-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 1.436039( 1) 3 3 H 1 1.091697( 2) 2 111.682( 8) 4 4 H 1 1.089839( 3) 2 112.510( 9) 3 120.050( 14) 0 5 5 H 1 1.091429( 4) 2 106.135( 10) 3 -119.483( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.557512( 6) 6 102.728( 12) 2 130.000( 17) 0 8 7 H 2 0.959219( 7) 1 104.961( 13) 3 -69.072( 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 1.436039 3 1 1.014461 0.000000 -0.403326 4 1 -0.504163 -0.871480 -0.417241 5 1 -0.515999 0.912668 -0.303315 6 -1 -1.000000 0.000000 0.000000 7 17 0.783831 -2.658240 -2.230529 8 1 0.331016 -0.865566 1.683676 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436039 0.000000 3 H 1.091697 2.100570 0.000000 4 H 1.089839 2.109101 1.750968 0.000000 5 H 1.091429 2.030904 1.784732 1.787821 0.000000 6 X 1.000000 1.749917 2.054440 1.086012 1.076670 7 Cl 3.557512 4.596124 3.233899 2.852973 4.260879 8 H 1.921859 0.959219 2.360483 2.260843 2.797800 6 7 8 6 X 0.000000 7 Cl 3.901737 0.000000 8 H 2.314211 4.328940 0.000000 Interatomic angles: O2-C1-H3=111.6816 O2-C1-H4=112.5101 H3-C1-H4=106.7641 O2-C1-H5=106.1353 H3-C1-H5=109.6731 H4-C1-H5=110.0945 O2-C1-X6= 90. H3-C1-X6=158.3184 H4-C1-X6= 62.4448 H5-C1-X6= 61.7855 O2-C1-Cl7=128.8285 H3-C1-Cl7= 64.1266 H4-C1-Cl7= 42.6401 H5-C1-Cl7=123.694 X6-C1-Cl7=102.7285 C1-O2-H8=104.9612 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 -1.459791 0.543971 0.004463 2 8 -2.539673 -0.402513 -0.010785 3 1 -0.968321 0.579480 0.978629 4 1 -0.688301 0.308607 -0.728446 5 1 -1.904716 1.515392 -0.218243 6 17 2.044379 -0.069749 -0.001288 7 1 -2.116985 -1.261469 0.049459 ---------------------------------------------------------- Rotational constants (GHZ): 41.4500445 1.7721859 1.7174528 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 81.0886136044 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.090D-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) = -574.653436430 A.U. after 9 cycles Convg = 0.9573D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36621365 words. Actual scratch disk usage= 36165622 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 = 0.1924404051D-01 E2= -0.6971819253D-01 alpha-beta T2 = 0.1162630990D+00 E2= -0.4542587907D+00 beta-beta T2 = 0.1924404051D-01 E2= -0.6971819253D-01 ANorm= 0.1074593495D+01 E2 = -0.5936951758D+00 EUMP2 = -0.57524713160565D+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= 2.98D-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 -0.000400884 0.001817755 -0.000610735 2 8 0.000073853 -0.001784882 0.000055071 3 1 0.000097257 0.000386437 -0.000111149 4 1 -0.000139249 0.000010801 -0.000126751 5 1 0.000102768 0.000023058 -0.000290137 6 17 -0.000039247 -0.000374641 0.000521413 7 1 0.000305502 -0.000078527 0.000562287 ------------------------------------------------------------------- Cartesian Forces: Max 0.001817755 RMS 0.000623495 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000617( 1) 3 H 1 0.000131( 2) 2 0.000139( 8) 4 H 1 0.000104( 3) 2 0.000194( 9) 3 0.000240( 14) 0 5 H 1 0.000051( 4) 2 0.000592( 10) 3 0.000200( 15) 0 X 1 0.000000( 5) 2 0.000607( 11) 3 0.000752( 16) 0 6 Cl 1 -0.000056( 6) 6 -0.000186( 12) 2 -0.004198( 17) 0 7 H 2 0.000321( 7) 1 0.000899( 13) 3 0.000451( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004198384 RMS 0.001070566 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= 9.02D-01 RLast= 7.69D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.39766 hoc 0.00093 0.16511 hcoh1 0.10185 -0.00066 0.33122 hcoh2 0.05736 0.00056 -0.11336 0.28015 hoch -0.01489 -0.00159 0.01043 0.01290 0.04513 ch1 -0.00008 0.00001 0.00016 -0.00002 0.00010 ch2 -0.00002 -0.00069 -0.00018 0.00003 -0.00085 ch3 -0.00010 0.00005 0.00023 -0.00004 0.00042 ho -0.00011 0.00028 0.00029 -0.00002 0.00013 hco1 0.07114 0.00053 -0.04817 0.06118 -0.00051 hco2 -0.09435 0.00184 -0.05007 -0.06534 -0.00082 hco3 -0.06714 0.00275 0.07330 -0.03218 0.00080 CO 0.00071 0.00455 -0.00013 0.00028 0.00013 CCl 0.00366 -0.00089 -0.00534 -0.00015 -0.00941 clcxo -0.00703 -0.00346 0.06578 -0.01972 -0.00335 ch1 ch2 ch3 ho hco1 ch1 0.34462 ch2 0.00006 0.34864 ch3 -0.00004 0.00008 0.34462 ho -0.00005 0.00009 -0.00008 0.55157 hco1 -0.00001 -0.00015 0.00002 0.00000 0.32651 hco2 0.00002 -0.00036 0.00006 0.00013 0.07886 hco3 -0.00015 -0.00009 -0.00020 -0.00021 0.04003 CO -0.00015 -0.00051 -0.00014 -0.00009 0.00057 CCl -0.00040 -0.00256 0.00048 -0.00079 -0.00044 clcxo 0.00028 0.00016 0.00031 0.00045 0.06409 hco2 hco3 CO CCl clcxo hco2 0.34081 hco3 0.04555 0.40570 CO 0.00186 0.00182 0.41144 CCl 0.00005 0.00192 0.00306 0.00969 clcxo 0.01670 0.14268 -0.00217 -0.00092 0.44333 Eigenvalues --- 0.00721 0.04190 0.12667 0.15751 0.16547 Eigenvalues --- 0.32177 0.34459 0.34466 0.34866 0.41134 Eigenvalues --- 0.43208 0.49439 0.55158 0.555061000.00000 RFO step: Lambda=-1.05970881D-05. Quartic linear search produced a step of -0.08439. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.79295 -0.00019 0.00013 -0.00017 -0.00004 1.79291 hoc 1.83192 0.00090 0.00067 0.00465 0.00532 1.83724 hcoh1 2.09527 0.00024 -0.00015 0.00068 0.00053 2.09579 hcoh2 -2.08537 0.00020 0.00018 0.00048 0.00066 -2.08471 hoch -1.20553 0.00045 -0.00196 0.01242 0.01046 -1.19507 ch1 2.06301 0.00013 0.00003 0.00034 0.00037 2.06338 ch2 2.05950 0.00010 -0.00008 0.00045 0.00036 2.05986 ch3 2.06250 0.00005 0.00004 0.00008 0.00012 2.06263 ho 1.81266 0.00032 0.00005 0.00051 0.00056 1.81322 hco1 1.94921 0.00014 -0.00012 0.00022 0.00011 1.94932 hco2 1.96367 0.00019 0.00011 0.00043 0.00054 1.96422 hco3 1.85241 0.00059 0.00034 0.00087 0.00120 1.85361 CO 2.71372 0.00062 0.00033 0.00101 0.00134 2.71506 CCl 6.72272 -0.00006 -0.00613 0.01041 0.00428 6.72701 clcxo 2.26893 -0.00420 0.00000 0.00000 0.00000 2.26893 Item Value Threshold Converged? Maximum Force 0.000899 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.010457 0.001800 NO RMS Displacement 0.003275 0.001200 NO Predicted change in Energy=-5.530492D-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 1.436749( 1) 3 3 H 1 1.091893( 2) 2 111.688( 8) 4 4 H 1 1.090031( 3) 2 112.541( 9) 3 120.080( 14) 0 5 5 H 1 1.091494( 4) 2 106.204( 10) 3 -119.445( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.559779( 6) 6 102.726( 12) 2 130.000( 17) 0 8 7 H 2 0.959517( 7) 1 105.266( 13) 3 -68.473( 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 1.436749 3 1 1.014601 0.000000 -0.403505 4 1 -0.504598 -0.871171 -0.417863 5 1 -0.515248 0.912745 -0.304593 6 -1 -1.000000 0.000000 0.000000 7 17 0.784204 -2.659956 -2.231968 8 1 0.339667 -0.861088 1.689389 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436749 0.000000 3 H 1.091893 2.101416 0.000000 4 H 1.090031 2.110247 1.751316 0.000000 5 H 1.091494 2.032450 1.784187 1.787540 0.000000 6 X 1.000000 1.750499 2.054612 1.085805 1.077434 7 Cl 3.559779 4.598894 3.236005 2.855125 4.262340 8 H 1.926365 0.959517 2.361612 2.270109 2.802378 6 7 8 6 X 0.000000 7 Cl 3.903900 0.000000 8 H 2.321684 4.337117 0.000000 Interatomic angles: O2-C1-H3=111.6876 O2-C1-H4=112.5413 H3-C1-H4=106.7673 O2-C1-H5=106.2041 H3-C1-H5=109.6039 H4-C1-H5=110.0494 O2-C1-X6= 90. H3-C1-X6=158.3124 H4-C1-X6= 62.4243 H5-C1-X6= 61.8321 O2-C1-Cl7=128.8289 H3-C1-Cl7= 64.1252 H4-C1-Cl7= 42.6442 H5-C1-Cl7=123.6334 X6-C1-Cl7=102.7264 C1-O2-H8=105.2659 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 -1.460607 0.544359 0.005016 2 8 -2.541074 -0.402499 -0.012256 3 1 -0.969154 0.578056 0.979475 4 1 -0.688804 0.311088 -0.728519 5 1 -1.904384 1.516957 -0.215152 6 17 2.045766 -0.069918 -0.001400 7 1 -2.123439 -1.263663 0.055942 ---------------------------------------------------------- Rotational constants (GHZ): 41.3899893 1.7698958 1.7152176 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 81.0407268821 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.098D-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) = -574.653456249 A.U. after 9 cycles Convg = 0.3290D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36621365 words. Actual scratch disk usage= 36165622 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 = 0.1924527224D-01 E2= -0.6971178561D-01 alpha-beta T2 = 0.1162831079D+00 E2= -0.4542583646D+00 beta-beta T2 = 0.1924527224D-01 E2= -0.6971178561D-01 ANorm= 0.1074603951D+01 E2 = -0.5936819358D+00 EUMP2 = -0.57524713818497D+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= 5.06D-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 -0.000157684 0.001336111 -0.000322710 2 8 0.000012495 -0.001464545 -0.000122045 3 1 -0.000002511 0.000324737 -0.000001641 4 1 -0.000038375 0.000036411 0.000022179 5 1 0.000069999 0.000016842 0.000018646 6 17 -0.000035093 -0.000353556 0.000522105 7 1 0.000151167 0.000104000 -0.000116535 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464545 RMS 0.000469777 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000239( 1) 3 H 1 -0.000002( 2) 2 0.000005( 8) 4 H 1 -0.000020( 3) 2 -0.000033( 9) 3 0.000098( 14) 0 5 H 1 -0.000024( 4) 2 -0.000026( 10) 3 0.000137( 15) 0 X 1 0.000000( 5) 2 0.000626( 11) 3 0.000700( 16) 0 6 Cl 1 -0.000071( 6) 6 -0.000134( 12) 2 -0.004116( 17) 0 7 H 2 -0.000071( 7) 1 -0.000184( 13) 3 0.000313( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004115641 RMS 0.001001894 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= 1.19D+00 RLast= 1.27D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.39760 hoc 0.00294 0.17272 hcoh1 0.10212 -0.00167 0.33085 hcoh2 0.05761 -0.00098 -0.11374 0.27970 hoch -0.01044 0.00084 0.00674 0.00799 0.02563 ch1 0.00005 0.00038 0.00009 -0.00014 -0.00002 ch2 0.00012 -0.00011 -0.00025 -0.00008 -0.00046 ch3 -0.00008 0.00054 0.00026 -0.00003 0.00121 ho 0.00008 0.00202 0.00032 -0.00006 0.00233 hco1 0.07123 0.00072 -0.04823 0.06112 -0.00072 hco2 -0.09410 0.00308 -0.05017 -0.06546 -0.00010 hco3 -0.06671 0.00463 0.07312 -0.03248 0.00127 CO 0.00121 0.01013 0.00000 0.00030 0.00752 CCl 0.00653 0.00382 -0.00739 -0.00279 -0.01247 clcxo -0.00704 -0.00770 0.06534 -0.02020 -0.01073 ch1 ch2 ch3 ho hco1 ch1 0.34464 ch2 0.00010 0.34869 ch3 -0.00001 0.00012 0.34463 ho 0.00004 0.00022 -0.00002 0.55183 hco1 -0.00001 -0.00015 0.00003 0.00004 0.32651 hco2 0.00008 -0.00029 0.00012 0.00037 0.07890 hco3 -0.00008 0.00003 -0.00011 0.00016 0.04008 CO 0.00015 -0.00015 0.00004 0.00068 0.00075 CCl -0.00037 -0.00222 0.00095 0.00049 -0.00058 clcxo 0.00006 -0.00007 0.00026 0.00012 0.06396 hco2 hco3 CO CCl clcxo hco2 0.34102 hco3 0.04590 0.40618 CO 0.00268 0.00314 0.41398 CCl 0.00079 0.00245 0.00791 0.01357 clcxo 0.01610 0.14176 -0.00341 -0.00395 0.44333 Eigenvalues --- 0.00529 0.03048 0.12326 0.15749 0.17313 Eigenvalues --- 0.32141 0.34463 0.34465 0.34872 0.41405 Eigenvalues --- 0.43296 0.49447 0.55184 0.555151000.00000 RFO step: Lambda=-5.94329399D-06. Quartic linear search produced a step of 0.17700. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.79291 -0.00013 -0.00001 -0.00035 -0.00035 1.79256 hoc 1.83724 -0.00018 0.00094 -0.00244 -0.00150 1.83574 hcoh1 2.09579 0.00010 0.00009 0.00042 0.00052 2.09631 hcoh2 -2.08471 0.00014 0.00012 0.00014 0.00026 -2.08445 hoch -1.19507 0.00031 0.00185 0.01799 0.01984 -1.17523 ch1 2.06338 0.00000 0.00007 -0.00006 0.00001 2.06339 ch2 2.05986 -0.00002 0.00006 -0.00001 0.00005 2.05991 ch3 2.06263 -0.00002 0.00002 -0.00021 -0.00018 2.06244 ho 1.81322 -0.00007 0.00010 -0.00033 -0.00023 1.81299 hco1 1.94932 0.00001 0.00002 0.00024 0.00026 1.94958 hco2 1.96422 -0.00003 0.00010 -0.00019 -0.00009 1.96412 hco3 1.85361 -0.00003 0.00021 -0.00055 -0.00034 1.85327 CO 2.71506 -0.00024 0.00024 -0.00146 -0.00122 2.71384 CCl 6.72701 -0.00007 0.00076 0.01323 0.01399 6.74100 clcxo 2.26893 -0.00412 0.00000 0.00000 0.00000 2.26893 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.019841 0.001800 NO RMS Displacement 0.006292 0.001200 NO Predicted change in Energy=-3.120939D-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 1.436104( 1) 3 3 H 1 1.091899( 2) 2 111.702( 8) 4 4 H 1 1.090058( 3) 2 112.536( 9) 3 120.110( 14) 0 5 5 H 1 1.091397( 4) 2 106.185( 10) 3 -119.430( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.567182( 6) 6 102.706( 12) 2 130.000( 17) 0 8 7 H 2 0.959395( 7) 1 105.180( 13) 3 -67.336( 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 1.436104 3 1 1.014502 0.000000 -0.403769 4 1 -0.505079 -0.870967 -0.417778 5 1 -0.515015 0.912888 -0.304210 6 -1 -1.000000 0.000000 0.000000 7 17 0.784604 -2.665701 -2.236788 8 1 0.356784 -0.854419 1.687327 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436104 0.000000 3 H 1.091899 2.101035 0.000000 4 H 1.090058 2.109637 1.751544 0.000000 5 H 1.091397 2.031575 1.784012 1.787494 0.000000 6 X 1.000000 1.749970 2.054567 1.085389 1.077552 7 Cl 3.567182 4.605616 3.243266 2.862368 4.269680 8 H 1.924682 0.959395 2.352724 2.274764 2.801718 6 7 8 6 X 0.000000 7 Cl 3.910754 0.000000 8 H 2.327653 4.343093 0.000000 Interatomic angles: O2-C1-H3=111.7024 O2-C1-H4=112.5359 H3-C1-H4=106.785 O2-C1-H5=106.1847 H3-C1-H5=109.5947 H4-C1-H5=110.0504 O2-C1-X6= 90. H3-C1-X6=158.2976 H4-C1-X6= 62.3965 H5-C1-X6= 61.8432 O2-C1-Cl7=128.8325 H3-C1-Cl7= 64.1362 H4-C1-Cl7= 42.6508 H5-C1-Cl7=123.6468 X6-C1-Cl7=102.7061 C1-O2-H8=105.1802 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 -1.464523 0.544032 0.006215 2 8 -2.544080 -0.402804 -0.015062 3 1 -0.973463 0.574647 0.980980 4 1 -0.692480 0.313931 -0.728108 5 1 -1.908936 1.517016 -0.210461 6 17 2.049456 -0.069709 -0.001637 7 1 -2.126099 -1.262296 0.068631 ---------------------------------------------------------- Rotational constants (GHZ): 41.4023444 1.7640161 1.7097518 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 80.9781030964 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.097D-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) = -574.653500090 A.U. after 9 cycles Convg = 0.5632D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36621365 words. Actual scratch disk usage= 36165622 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 = 0.1924010510D-01 E2= -0.6970550001D-01 alpha-beta T2 = 0.1162592190D+00 E2= -0.4542295552D+00 beta-beta T2 = 0.1924010510D-01 E2= -0.6970550001D-01 ANorm= 0.1074588028D+01 E2 = -0.5936405553D+00 EUMP2 = -0.57524714064543D+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= 3.01D-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 -0.000281107 0.001382241 -0.000640822 2 8 0.000213623 -0.001435294 0.000082485 3 1 0.000013521 0.000349832 -0.000043056 4 1 -0.000021555 0.000003985 -0.000013416 5 1 0.000040229 0.000044100 -0.000064175 6 17 -0.000031123 -0.000293180 0.000564210 7 1 0.000066412 -0.000051684 0.000114773 ------------------------------------------------------------------- Cartesian Forces: Max 0.001435294 RMS 0.000491404 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000197( 1) 3 H 1 0.000028( 2) 2 0.000072( 8) 4 H 1 0.000012( 3) 2 0.000020( 9) 3 0.000039( 14) 0 5 H 1 0.000036( 4) 2 0.000116( 10) 3 0.000112( 15) 0 X 1 0.000000( 5) 2 0.000705( 11) 3 0.000591( 16) 0 6 Cl 1 -0.000142( 6) 6 0.000000( 12) 2 -0.004081( 17) 0 7 H 2 0.000101( 7) 1 0.000166( 13) 3 0.000072( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004081427 RMS 0.000990016 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= 7.88D-01 RLast= 2.44D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.39758 hoc 0.00307 0.17321 hcoh1 0.10212 -0.00187 0.33080 hcoh2 0.05773 -0.00099 -0.11386 0.27950 hoch -0.00966 -0.00167 0.00531 0.00457 0.01989 ch1 0.00010 0.00042 0.00004 -0.00019 -0.00066 ch2 0.00013 -0.00015 -0.00028 -0.00010 -0.00059 ch3 -0.00004 0.00060 0.00022 -0.00004 0.00055 ho 0.00016 0.00214 0.00021 -0.00010 0.00052 hco1 0.07123 0.00062 -0.04829 0.06109 -0.00233 hco2 -0.09414 0.00313 -0.05017 -0.06540 -0.00027 hco3 -0.06659 0.00494 0.07301 -0.03254 -0.00114 CO 0.00124 0.01049 -0.00011 0.00052 0.00475 CCl 0.00604 0.00011 -0.00777 -0.00421 -0.00932 clcxo -0.00715 -0.00801 0.06552 -0.02024 -0.00670 ch1 ch2 ch3 ho hco1 ch1 0.34463 ch2 0.00010 0.34869 ch3 0.00000 0.00012 0.34465 ho 0.00006 0.00021 0.00002 0.55189 hco1 -0.00003 -0.00018 0.00002 -0.00001 0.32646 hco2 0.00009 -0.00032 0.00012 0.00036 0.07889 hco3 -0.00008 0.00001 -0.00008 0.00022 0.04005 CO 0.00022 -0.00020 0.00012 0.00082 0.00070 CCl -0.00087 -0.00253 0.00021 -0.00165 -0.00191 clcxo 0.00004 -0.00001 0.00021 0.00006 0.06408 hco2 hco3 CO CCl clcxo hco2 0.34104 hco3 0.04598 0.40629 CO 0.00267 0.00348 0.41423 CCl 0.00024 0.00022 0.00316 0.01695 clcxo 0.01609 0.14157 -0.00365 0.00145 0.44333 Eigenvalues --- 0.00882 0.02561 0.12241 0.15748 0.17359 Eigenvalues --- 0.32120 0.34463 0.34465 0.34872 0.41408 Eigenvalues --- 0.43305 0.49448 0.55190 0.555181000.00000 RFO step: Lambda=-1.29231500D-06. Quartic linear search produced a step of -0.14770. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.79256 0.00000 0.00005 0.00012 0.00017 1.79273 hoc 1.83574 0.00017 0.00022 0.00066 0.00088 1.83662 hcoh1 2.09631 0.00004 -0.00008 -0.00002 -0.00010 2.09621 hcoh2 -2.08445 0.00011 -0.00004 0.00029 0.00025 -2.08420 hoch -1.17523 0.00007 -0.00293 0.00240 -0.00053 -1.17576 ch1 2.06339 0.00003 0.00000 0.00006 0.00006 2.06345 ch2 2.05991 0.00001 -0.00001 -0.00002 -0.00003 2.05988 ch3 2.06244 0.00004 0.00003 0.00008 0.00010 2.06255 ho 1.81299 0.00010 0.00003 0.00011 0.00015 1.81314 hco1 1.94958 0.00007 -0.00004 0.00003 0.00000 1.94957 hco2 1.96412 0.00002 0.00001 0.00007 0.00009 1.96421 hco3 1.85327 0.00012 0.00005 0.00027 0.00032 1.85359 CO 2.71384 0.00020 0.00018 0.00032 0.00050 2.71434 CCl 6.74100 -0.00014 -0.00207 -0.00645 -0.00851 6.73248 clcxo 2.26893 -0.00408 0.00000 0.00000 0.00000 2.26893 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.008513 0.001800 NO RMS Displacement 0.002221 0.001200 NO Predicted change in Energy=-7.222222D-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 1.436370( 1) 3 3 H 1 1.091928( 2) 2 111.702( 8) 4 4 H 1 1.090043( 3) 2 112.541( 9) 3 120.104( 14) 0 5 5 H 1 1.091452( 4) 2 106.203( 10) 3 -119.416( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.562677( 6) 6 102.716( 12) 2 130.000( 17) 0 8 7 H 2 0.959473( 7) 1 105.230( 13) 3 -67.366( 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 1.436370 3 1 1.014531 0.000000 -0.403776 4 1 -0.504967 -0.870974 -0.417860 5 1 -0.514766 0.912977 -0.304560 6 -1 -1.000000 0.000000 0.000000 7 17 0.784217 -2.662230 -2.233876 8 1 0.356277 -0.854472 1.688425 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436370 0.000000 3 H 1.091928 2.101287 0.000000 4 H 1.090043 2.109918 1.751476 0.000000 5 H 1.091452 2.032080 1.783850 1.787572 0.000000 6 X 1.000000 1.750188 2.054597 1.085477 1.077839 7 Cl 3.562677 4.601431 3.238793 2.858060 4.265175 8 H 1.925574 0.959473 2.353874 2.275621 2.802603 6 7 8 6 X 0.000000 7 Cl 3.906546 0.000000 8 H 2.328173 4.339996 0.000000 Interatomic angles: O2-C1-H3=111.7022 O2-C1-H4=112.5409 H3-C1-H4=106.778 O2-C1-H5=106.203 H3-C1-H5=109.5737 H4-C1-H5=110.0545 O2-C1-X6= 90. H3-C1-X6=158.2978 H4-C1-X6= 62.4027 H5-C1-X6= 61.8596 O2-C1-Cl7=128.8307 H3-C1-Cl7= 64.1269 H4-C1-Cl7= 42.653 H5-C1-Cl7=123.636 X6-C1-Cl7=102.7161 C1-O2-H8=105.2305 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 -1.462159 0.544134 0.006118 2 8 -2.542157 -0.402607 -0.014954 3 1 -0.970933 0.574669 0.980834 4 1 -0.690199 0.313828 -0.728206 5 1 -1.906107 1.517456 -0.210267 6 17 2.047206 -0.069837 -0.001626 7 1 -2.125064 -1.262669 0.068205 ---------------------------------------------------------- Rotational constants (GHZ): 41.3977663 1.7676135 1.7131192 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 81.0178866479 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.098D-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) = -574.653479114 A.U. after 8 cycles Convg = 0.2345D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36621365 words. Actual scratch disk usage= 36165622 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 = 0.1924283845D-01 E2= -0.6970907951D-01 alpha-beta T2 = 0.1162711512D+00 E2= -0.4542444860D+00 beta-beta T2 = 0.1924283845D-01 E2= -0.6970907951D-01 ANorm= 0.1074596123D+01 E2 = -0.5936626450D+00 EUMP2 = -0.57524714175943D+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= 2.77D-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 -0.000207494 0.001351897 -0.000532194 2 8 0.000185210 -0.001394047 -0.000000278 3 1 -0.000003970 0.000327034 -0.000009056 4 1 -0.000024255 0.000012895 0.000011190 5 1 0.000026390 0.000020922 0.000015232 6 17 -0.000020258 -0.000326506 0.000535270 7 1 0.000044377 0.000007806 -0.000020164 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394047 RMS 0.000469896 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000020( 1) 3 H 1 0.000000( 2) 2 0.000020( 8) 4 H 1 -0.000003( 3) 2 -0.000022( 9) 3 0.000052( 14) 0 5 H 1 0.000001( 4) 2 -0.000033( 10) 3 0.000066( 15) 0 X 1 0.000000( 5) 2 0.000708( 11) 3 0.000586( 16) 0 6 Cl 1 -0.000096( 6) 6 0.000006( 12) 2 -0.004071( 17) 0 7 H 2 0.000004( 7) 1 -0.000040( 13) 3 0.000077( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004071203 RMS 0.000984463 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= 1.54D+00 RLast= 8.60D-03 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.39756 hoc 0.00313 0.17494 hcoh1 0.10205 -0.00226 0.33083 hcoh2 0.05772 -0.00122 -0.11401 0.27895 hoch -0.00936 -0.00102 0.00332 0.00138 0.01453 ch1 0.00013 0.00053 -0.00001 -0.00029 -0.00084 ch2 0.00014 -0.00010 -0.00029 -0.00009 -0.00046 ch3 -0.00002 0.00070 0.00018 -0.00013 0.00037 ho 0.00021 0.00242 0.00013 -0.00025 0.00005 hco1 0.07118 0.00060 -0.04826 0.06104 -0.00333 hco2 -0.09417 0.00356 -0.05016 -0.06525 0.00038 hco3 -0.06649 0.00584 0.07288 -0.03271 -0.00093 CO 0.00120 0.01159 -0.00019 0.00061 0.00506 CCl 0.00596 -0.00180 -0.00474 0.00017 -0.00285 clcxo -0.00722 -0.00891 0.06545 -0.02031 -0.00663 ch1 ch2 ch3 ho hco1 ch1 0.34462 ch2 0.00011 0.34870 ch3 -0.00001 0.00013 0.34465 ho 0.00005 0.00023 0.00001 0.55188 hco1 -0.00005 -0.00018 0.00000 -0.00005 0.32648 hco2 0.00013 -0.00032 0.00015 0.00044 0.07894 hco3 -0.00008 0.00002 -0.00007 0.00026 0.04004 CO 0.00029 -0.00019 0.00017 0.00098 0.00075 CCl -0.00078 -0.00279 0.00031 -0.00141 -0.00072 clcxo 0.00004 -0.00001 0.00022 0.00005 0.06404 hco2 hco3 CO CCl clcxo hco2 0.34113 hco3 0.04624 0.40657 CO 0.00293 0.00402 0.41486 CCl -0.00098 -0.00112 0.00180 0.00621 clcxo 0.01586 0.14139 -0.00410 0.00266 0.44333 Eigenvalues --- 0.00510 0.01460 0.12085 0.15748 0.17530 Eigenvalues --- 0.32084 0.34463 0.34465 0.34873 0.41462 Eigenvalues --- 0.43336 0.49450 0.55189 0.555371000.00000 RFO step: Lambda=-1.25121558D-06. Quartic linear search produced a step of 0.95075. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.79273 0.00001 0.00017 0.00015 0.00031 1.79305 hoc 1.83662 -0.00004 0.00083 -0.00134 -0.00051 1.83611 hcoh1 2.09621 0.00005 -0.00009 0.00007 -0.00003 2.09618 hcoh2 -2.08420 0.00007 0.00024 -0.00001 0.00022 -2.08397 hoch -1.17576 0.00008 -0.00050 0.00439 0.00389 -1.17187 ch1 2.06345 0.00000 0.00005 -0.00008 -0.00003 2.06342 ch2 2.05988 0.00000 -0.00003 -0.00010 -0.00013 2.05975 ch3 2.06255 0.00000 0.00010 -0.00009 0.00001 2.06256 ho 1.81314 0.00000 0.00014 -0.00017 -0.00003 1.81311 hco1 1.94957 0.00002 0.00000 -0.00001 -0.00001 1.94956 hco2 1.96421 -0.00002 0.00008 -0.00008 0.00000 1.96421 hco3 1.85359 -0.00003 0.00030 -0.00039 -0.00009 1.85350 CO 2.71434 -0.00002 0.00048 -0.00053 -0.00005 2.71429 CCl 6.73248 -0.00010 -0.00809 -0.00683 -0.01493 6.71756 clcxo 2.26893 -0.00407 0.00000 0.00000 0.00000 2.26893 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.014928 0.001800 NO RMS Displacement 0.003987 0.001200 NO Predicted change in Energy=-9.694510D-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 1.436341( 1) 3 3 H 1 1.091913( 2) 2 111.702( 8) 4 4 H 1 1.089975( 3) 2 112.541( 9) 3 120.102( 14) 0 5 5 H 1 1.091457( 4) 2 106.198( 10) 3 -119.403( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.554778( 6) 6 102.734( 12) 2 130.000( 17) 0 8 7 H 2 0.959456( 7) 1 105.201( 13) 3 -67.143( 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 1.436341 3 1 1.014521 0.000000 -0.403759 4 1 -0.504911 -0.870934 -0.417834 5 1 -0.514578 0.913120 -0.304467 6 -1 -1.000000 0.000000 0.000000 7 17 0.783566 -2.656139 -2.228765 8 1 0.359645 -0.853182 1.687922 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436341 0.000000 3 H 1.091913 2.101243 0.000000 4 H 1.089975 2.109841 1.751398 0.000000 5 H 1.091457 2.031993 1.783757 1.787678 0.000000 6 X 1.000000 1.750165 2.054584 1.085460 1.078018 7 Cl 3.554778 4.593697 3.230954 2.850719 4.257665 8 H 1.925187 0.959456 2.352001 2.276396 2.802446 6 7 8 6 X 0.000000 7 Cl 3.899176 0.000000 8 H 2.329299 4.332528 0.000000 Interatomic angles: O2-C1-H3=111.7016 O2-C1-H4=112.5409 H3-C1-H4=106.7771 O2-C1-H5=106.1978 H3-C1-H5=109.5661 H4-C1-H5=110.069 O2-C1-X6= 90. H3-C1-X6=158.2984 H4-C1-X6= 62.4042 H5-C1-X6= 61.8709 O2-C1-Cl7=128.8275 H3-C1-Cl7= 64.1102 H4-C1-Cl7= 42.6688 H5-C1-Cl7=123.6514 X6-C1-Cl7=102.7341 C1-O2-H8=105.2013 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 -1.458180 0.544056 0.006287 2 8 -2.538485 -0.402277 -0.015434 3 1 -0.966749 0.573507 0.980916 4 1 -0.686490 0.314169 -0.728351 5 1 -1.901967 1.517729 -0.208875 6 17 2.043157 -0.069966 -0.001669 7 1 -2.121504 -1.262108 0.070439 ---------------------------------------------------------- Rotational constants (GHZ): 41.4181296 1.7741716 1.7193172 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 81.1013127605 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.095D-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) = -574.653447075 A.U. after 8 cycles Convg = 0.4453D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36621365 words. Actual scratch disk usage= 36165608 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 = 0.1924585003D-01 E2= -0.6971661292D-01 alpha-beta T2 = 0.1162767540D+00 E2= -0.4542625188D+00 beta-beta T2 = 0.1924585003D-01 E2= -0.6971661292D-01 ANorm= 0.1074601533D+01 E2 = -0.5936957447D+00 EUMP2 = -0.57524714281934D+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= 4.02D-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 -0.000221694 0.001446463 -0.000541618 2 8 0.000226007 -0.001393260 0.000028402 3 1 -0.000007262 0.000317752 -0.000014289 4 1 -0.000034146 0.000010383 0.000004764 5 1 0.000005462 0.000022451 0.000008081 6 17 0.000006030 -0.000385684 0.000485731 7 1 0.000025602 -0.000018105 0.000028928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001446463 RMS 0.000483906 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000057( 1) 3 H 1 -0.000001( 2) 2 0.000033( 8) 4 H 1 0.000006( 3) 2 -0.000015( 9) 3 0.000066( 14) 0 5 H 1 0.000014( 4) 2 -0.000026( 10) 3 0.000031( 15) 0 X 1 0.000000( 5) 2 0.000745( 11) 3 0.000541( 16) 0 6 Cl 1 -0.000015( 6) 6 0.000064( 12) 2 -0.004062( 17) 0 7 H 2 0.000033( 7) 1 0.000038( 13) 3 0.000029( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004062472 RMS 0.000982323 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= 1.09D+00 RLast= 1.54D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.39742 hoc 0.00308 0.17603 hcoh1 0.10186 -0.00231 0.33066 hcoh2 0.05762 -0.00116 -0.11418 0.27866 hoch -0.01260 0.00009 -0.00102 -0.00143 0.01231 ch1 0.00016 0.00061 -0.00001 -0.00033 -0.00055 ch2 0.00015 -0.00009 -0.00029 -0.00009 -0.00053 ch3 0.00000 0.00073 0.00018 -0.00017 0.00002 ho 0.00024 0.00259 0.00012 -0.00035 -0.00090 hco1 0.07108 0.00071 -0.04832 0.06098 -0.00494 hco2 -0.09425 0.00388 -0.05014 -0.06513 0.00204 hco3 -0.06637 0.00642 0.07300 -0.03268 0.00250 CO 0.00111 0.01235 -0.00014 0.00071 0.00446 CCl 0.00824 -0.00121 -0.00114 0.00280 -0.00022 clcxo -0.00721 -0.00962 0.06537 -0.02023 -0.00509 ch1 ch2 ch3 ho hco1 ch1 0.34461 ch2 0.00011 0.34871 ch3 -0.00002 0.00014 0.34464 ho 0.00003 0.00025 0.00000 0.55187 hco1 -0.00005 -0.00018 -0.00001 -0.00006 0.32648 hco2 0.00016 -0.00034 0.00015 0.00047 0.07901 hco3 -0.00011 0.00002 -0.00012 0.00022 0.04014 CO 0.00032 -0.00018 0.00018 0.00106 0.00083 CCl -0.00082 -0.00265 0.00085 -0.00006 0.00104 clcxo 0.00008 -0.00002 0.00026 0.00010 0.06398 hco2 hco3 CO CCl clcxo hco2 0.34127 hco3 0.04650 0.40663 CO 0.00313 0.00438 0.41533 CCl -0.00192 -0.00254 0.00358 0.00566 clcxo 0.01563 0.14130 -0.00448 -0.00053 0.44333 Eigenvalues --- 0.00538 0.01179 0.12011 0.15748 0.17630 Eigenvalues --- 0.32060 0.34461 0.34465 0.34874 0.41501 Eigenvalues --- 0.43366 0.49450 0.55188 0.555581000.00000 RFO step: Lambda=-1.02256882D-07. Quartic linear search produced a step of 0.23413. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.79305 0.00006 0.00007 0.00010 0.00018 1.79322 hoc 1.83611 0.00004 -0.00012 0.00032 0.00020 1.83631 hcoh1 2.09618 0.00007 -0.00001 0.00029 0.00028 2.09646 hcoh2 -2.08397 0.00003 0.00005 0.00015 0.00020 -2.08377 hoch -1.17187 0.00003 0.00091 0.00161 0.00252 -1.16934 ch1 2.06342 0.00000 -0.00001 0.00000 -0.00001 2.06341 ch2 2.05975 0.00001 -0.00003 0.00003 0.00000 2.05975 ch3 2.06256 0.00001 0.00000 0.00005 0.00005 2.06260 ho 1.81311 0.00003 -0.00001 0.00007 0.00007 1.81318 hco1 1.94956 0.00003 0.00000 0.00013 0.00013 1.94969 hco2 1.96421 -0.00002 0.00000 0.00003 0.00003 1.96424 hco3 1.85350 -0.00003 -0.00002 -0.00011 -0.00013 1.85337 CO 2.71429 0.00006 -0.00001 0.00015 0.00014 2.71443 CCl 6.71756 -0.00002 -0.00349 0.00056 -0.00293 6.71463 clcxo 2.26893 -0.00406 0.00000 0.00000 0.00000 2.26893 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002930 0.001800 NO RMS Displacement 0.001007 0.001200 YES Predicted change in Energy=-9.040844D-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 1.436414( 1) 3 3 H 1 1.091908( 2) 2 111.709( 8) 4 4 H 1 1.089975( 3) 2 112.543( 9) 3 120.118( 14) 0 5 5 H 1 1.091483( 4) 2 106.190( 10) 3 -119.391( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.553227( 6) 6 102.744( 12) 2 130.000( 17) 0 8 7 H 2 0.959491( 7) 1 105.213( 13) 3 -66.998( 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 1.436414 3 1 1.014465 0.000000 -0.403886 4 1 -0.505148 -0.870781 -0.417866 5 1 -0.514426 0.913280 -0.304336 6 -1 -1.000000 0.000000 0.000000 7 17 0.783837 -2.654874 -2.227704 8 1 0.361790 -0.852257 1.688186 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436414 0.000000 3 H 1.091908 2.101391 0.000000 4 H 1.089975 2.109926 1.751479 0.000000 5 H 1.091483 2.031976 1.783676 1.787694 0.000000 6 X 1.000000 1.750225 2.054554 1.085242 1.078185 7 Cl 3.553227 4.592224 3.229220 2.849559 4.256355 8 H 1.925411 0.959491 2.351402 2.277582 2.802682 6 7 8 6 X 0.000000 7 Cl 3.897832 0.000000 8 H 2.330405 4.331483 0.000000 Interatomic angles: O2-C1-H3=111.7088 O2-C1-H4=112.5427 H3-C1-H4=106.7846 O2-C1-H5=106.1903 H3-C1-H5=109.5571 H4-C1-H5=110.0685 O2-C1-X6= 90. H3-C1-X6=158.2912 H4-C1-X6= 62.3901 H5-C1-X6= 61.8807 O2-C1-Cl7=128.8256 H3-C1-Cl7= 64.0965 H4-C1-Cl7= 42.6897 H5-C1-Cl7=123.6654 X6-C1-Cl7=102.7442 C1-O2-H8=105.2126 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 -1.457366 0.544072 0.006411 2 8 -2.537783 -0.402233 -0.015743 3 1 -0.965735 0.573017 0.980949 4 1 -0.685892 0.314759 -0.728632 5 1 -1.901294 1.517889 -0.207935 6 17 2.042386 -0.070007 -0.001694 7 1 -2.121175 -1.262106 0.071896 ---------------------------------------------------------- Rotational constants (GHZ): 41.4161218 1.7754252 1.7204961 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 81.1152988213 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.095D-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) = -574.653438951 A.U. after 8 cycles Convg = 0.2684D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36621365 words. Actual scratch disk usage= 36165608 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 = 0.1924679259D-01 E2= -0.6971789783D-01 alpha-beta T2 = 0.1162809885D+00 E2= -0.4542681743D+00 beta-beta T2 = 0.1924679259D-01 E2= -0.6971789783D-01 ANorm= 0.1074604380D+01 E2 = -0.5937039700D+00 EUMP2 = -0.57524714292139D+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= 4.97D-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 -0.000252720 0.001476371 -0.000505913 2 8 0.000261660 -0.001399529 0.000005587 3 1 -0.000005908 0.000300832 -0.000001066 4 1 -0.000018534 0.000008707 0.000014812 5 1 0.000003560 0.000009413 0.000016308 6 17 0.000013133 -0.000396210 0.000474956 7 1 -0.000001191 0.000000416 -0.000004684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476371 RMS 0.000487997 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000001( 1) 3 H 1 -0.000005( 2) 2 0.000007( 8) 4 H 1 -0.000004( 3) 2 -0.000030( 9) 3 0.000039( 14) 0 5 H 1 0.000002( 4) 2 -0.000036( 10) 3 0.000015( 15) 0 X 1 0.000000( 5) 2 0.000759( 11) 3 0.000521( 16) 0 6 Cl 1 0.000001( 6) 6 0.000089( 12) 2 -0.004051( 17) 0 7 H 2 -0.000002( 7) 1 -0.000008( 13) 3 -0.000002( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004050792 RMS 0.000979458 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= 1.13D+00 RLast= 3.90D-03 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.39630 hoc 0.00253 0.17692 hcoh1 0.10070 -0.00248 0.32987 hcoh2 0.05692 -0.00106 -0.11457 0.27842 hoch -0.02268 0.00088 -0.00563 -0.00300 0.01316 ch1 0.00026 0.00069 0.00007 -0.00031 0.00007 ch2 0.00019 -0.00006 -0.00026 -0.00006 -0.00017 ch3 -0.00011 0.00077 0.00011 -0.00022 -0.00021 ho 0.00012 0.00278 0.00006 -0.00039 -0.00089 hco1 0.07058 0.00081 -0.04857 0.06089 -0.00579 hco2 -0.09428 0.00429 -0.04991 -0.06486 0.00537 hco3 -0.06568 0.00706 0.07363 -0.03237 0.00700 CO 0.00062 0.01299 -0.00034 0.00075 0.00404 CCl 0.01843 -0.00185 0.00374 0.00485 -0.00066 clcxo -0.00724 -0.01028 0.06530 -0.02028 -0.00521 ch1 ch2 ch3 ho hco1 ch1 0.34460 ch2 0.00011 0.34871 ch3 -0.00001 0.00015 0.34464 ho 0.00004 0.00027 0.00000 0.55188 hco1 -0.00002 -0.00017 -0.00003 -0.00007 0.32642 hco2 0.00017 -0.00035 0.00019 0.00055 0.07917 hco3 -0.00018 0.00000 -0.00008 0.00028 0.04043 CO 0.00039 -0.00017 0.00018 0.00114 0.00083 CCl -0.00139 -0.00304 0.00115 0.00002 0.00207 clcxo 0.00009 -0.00002 0.00028 0.00011 0.06395 hco2 hco3 CO CCl clcxo hco2 0.34145 hco3 0.04662 0.40633 CO 0.00342 0.00491 0.41566 CCl -0.00534 -0.00674 0.00411 0.00624 clcxo 0.01543 0.14117 -0.00480 -0.00068 0.44333 Eigenvalues --- 0.00519 0.01176 0.12000 0.15755 0.17709 Eigenvalues --- 0.32029 0.34460 0.34465 0.34875 0.41531 Eigenvalues --- 0.43375 0.49445 0.55187 0.555361000.00000 RFO step: Lambda=-2.61097102D-08. Quartic linear search produced a step of 0.16491. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.79322 0.00009 0.00003 0.00021 0.00024 1.79347 hoc 1.83631 -0.00001 0.00003 -0.00009 -0.00005 1.83625 hcoh1 2.09646 0.00004 0.00005 0.00006 0.00010 2.09656 hcoh2 -2.08377 0.00002 0.00003 0.00002 0.00006 -2.08372 hoch -1.16934 0.00000 0.00042 -0.00009 0.00033 -1.16901 ch1 2.06341 -0.00001 0.00000 -0.00002 -0.00002 2.06339 ch2 2.05975 0.00000 0.00000 -0.00002 -0.00002 2.05974 ch3 2.06260 0.00000 0.00001 0.00000 0.00001 2.06261 ho 1.81318 0.00000 0.00001 -0.00001 0.00000 1.81317 hco1 1.94969 0.00001 0.00002 -0.00003 0.00000 1.94968 hco2 1.96424 -0.00003 0.00001 -0.00001 0.00000 1.96424 hco3 1.85337 -0.00004 -0.00002 -0.00006 -0.00008 1.85328 CO 2.71443 0.00000 0.00002 -0.00001 0.00001 2.71444 CCl 6.71463 0.00000 -0.00048 -0.00017 -0.00065 6.71398 clcxo 2.26893 -0.00405 0.00000 0.00000 0.00000 2.26893 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000649 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-1.514051D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! clcx 102.7442 -DE/DX = 0.0001 ! ! hoc 105.2126 -DE/DX = 0. ! ! hcoh1 120.1184 -DE/DX = 0. ! ! hcoh2 -119.3914 -DE/DX = 0. ! ! hoch -66.9984 -DE/DX = 0. ! ! ch1 1.0919 -DE/DX = 0. ! ! ch2 1.09 -DE/DX = 0. ! ! ch3 1.0915 -DE/DX = 0. ! ! ho 0.9595 -DE/DX = 0. ! ! hco1 111.7088 -DE/DX = 0. ! ! hco2 112.5427 -DE/DX = 0. ! ! hco3 106.1903 -DE/DX = 0. ! ! CO 1.4364 -DE/DX = 0. ! ! CCl 3.5532 -DE/DX = 0. ! ! clcxo 130. -DE/DX = -0.0041 ! ------------------------------------------------------------------------ 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 1.436414( 1) 3 3 H 1 1.091908( 2) 2 111.709( 8) 4 4 H 1 1.089975( 3) 2 112.543( 9) 3 120.118( 14) 0 5 5 H 1 1.091483( 4) 2 106.190( 10) 3 -119.391( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.553227( 6) 6 102.744( 12) 2 130.000( 17) 0 8 7 H 2 0.959491( 7) 1 105.213( 13) 3 -66.998( 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 1.436414 3 1 1.014465 0.000000 -0.403886 4 1 -0.505148 -0.870781 -0.417866 5 1 -0.514426 0.913280 -0.304336 6 -1 -1.000000 0.000000 0.000000 7 17 0.783837 -2.654874 -2.227704 8 1 0.361790 -0.852257 1.688186 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436414 0.000000 3 H 1.091908 2.101391 0.000000 4 H 1.089975 2.109926 1.751479 0.000000 5 H 1.091483 2.031976 1.783676 1.787694 0.000000 6 X 1.000000 1.750225 2.054554 1.085242 1.078185 7 Cl 3.553227 4.592224 3.229220 2.849559 4.256355 8 H 1.925411 0.959491 2.351402 2.277582 2.802682 6 7 8 6 X 0.000000 7 Cl 3.897832 0.000000 8 H 2.330405 4.331483 0.000000 Interatomic angles: O2-C1-H3=111.7088 O2-C1-H4=112.5427 H3-C1-H4=106.7846 O2-C1-H5=106.1903 H3-C1-H5=109.5571 H4-C1-H5=110.0685 O2-C1-X6= 90. H3-C1-X6=158.2912 H4-C1-X6= 62.3901 H5-C1-X6= 61.8807 O2-C1-Cl7=128.8256 H3-C1-Cl7= 64.0965 H4-C1-Cl7= 42.6897 H5-C1-Cl7=123.6654 X6-C1-Cl7=102.7442 C1-O2-H8=105.2126 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 -1.457366 0.544072 0.006411 2 8 -2.537783 -0.402233 -0.015743 3 1 -0.965735 0.573017 0.980949 4 1 -0.685892 0.314759 -0.728632 5 1 -1.901294 1.517889 -0.207935 6 17 2.042386 -0.070007 -0.001694 7 1 -2.121175 -1.262106 0.071896 ---------------------------------------------------------- Rotational constants (GHZ): 41.4161218 1.7754252 1.7204961 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 81.1152988213 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.51622 -20.43153 -11.12774 -10.24099 -7.70787 Alpha occ. eigenvalues -- -7.70785 -7.70784 -1.22764 -0.78512 -0.74706 Alpha occ. eigenvalues -- -0.55734 -0.47766 -0.45675 -0.37601 -0.31793 Alpha occ. eigenvalues -- -0.16473 -0.16386 -0.16383 Alpha virt. eigenvalues -- 0.18861 0.21753 0.22219 0.25344 0.29829 Alpha virt. eigenvalues -- 0.29915 0.30044 0.36525 0.37286 0.39045 Alpha virt. eigenvalues -- 0.41301 0.42982 0.44543 0.45999 0.46960 Alpha virt. eigenvalues -- 0.49835 0.56330 0.68038 0.69051 0.82824 Alpha virt. eigenvalues -- 0.84377 0.84782 0.85327 0.89357 0.96350 Alpha virt. eigenvalues -- 0.97128 1.02321 1.17832 1.31105 1.36783 Alpha virt. eigenvalues -- 1.37947 1.39088 1.45671 1.45736 1.46141 Alpha virt. eigenvalues -- 1.46327 1.48144 1.50678 1.57744 1.74438 Alpha virt. eigenvalues -- 1.80970 1.86056 1.90666 1.94600 1.95935 Alpha virt. eigenvalues -- 2.08218 2.10397 2.22124 2.43995 2.48088 Alpha virt. eigenvalues -- 2.55806 2.65073 2.81238 2.88839 2.90292 Alpha virt. eigenvalues -- 2.90876 2.94081 2.95513 2.96712 3.00854 Alpha virt. eigenvalues -- 3.14895 3.30472 3.46194 3.60147 3.70043 Alpha virt. eigenvalues -- 3.81337 4.29097 4.30968 4.44308 4.55578 Alpha virt. eigenvalues -- 5.67955 6.05130 6.30367 10.55170 25.20231 Alpha virt. eigenvalues -- 26.94723 26.95125 27.04160 51.71989 219.38105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.804087 0.125549 0.429949 0.436604 0.415331 -0.001420 2 O 0.125549 8.175252 -0.036677 -0.030485 -0.064484 -0.002526 3 H 0.429949 -0.036677 0.554033 -0.026802 -0.035555 -0.006212 4 H 0.436604 -0.030485 -0.026802 0.496057 -0.029660 -0.007279 5 H 0.415331 -0.064484 -0.035555 -0.029660 0.633938 0.002091 6 Cl -0.001420 -0.002526 -0.006212 -0.007279 0.002091 17.988915 7 H -0.016495 0.290098 -0.008220 -0.008219 0.010266 0.001295 7 1 C -0.016495 2 O 0.290098 3 H -0.008220 4 H -0.008219 5 H 0.010266 6 Cl 0.001295 7 H 0.473419 Total atomic charges: 1 1 C -0.193605 2 O -0.456726 3 H 0.129484 4 H 0.169784 5 H 0.068072 6 Cl -0.974864 7 H 0.257856 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.173734 2 O -0.198870 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.974864 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 639.0165 Charge= -1.0000 electrons Dipole moment (Debye): X= -6.8802 Y= -0.0226 Z= 0.1521 Tot= 6.8819 Quadrupole moment (Debye-Ang): XX= -62.3882 YY= -27.9587 ZZ= -30.8127 XY= 0.9460 XZ= -0.3838 YZ= -0.2580 Octapole moment (Debye-Ang**2): XXX= -26.9923 YYY= -5.2024 ZZZ= 0.3704 XYY= -14.2825 XXY= 2.4878 XXZ= 0.7522 XZZ= -7.1330 YZZ= -0.3528 YYZ= 0.1369 XYZ= 0.7247 Hexadecapole moment (Debye-Ang**3): XXXX= -997.2947 YYYY= -65.4817 ZZZZ= -46.2352 XXXY= -0.1675 XXXZ= -1.1051 YYYX= 13.5747 YYYZ= -0.8936 ZZZX= -0.4814 ZZZY= 0.1131 XXYY= -132.7390 XXZZ= -144.5806 YYZZ= -20.2257 XXYZ= -1.8284 YYXZ= -0.1644 ZZXY= 1.6938 N-N= 8.111529882131D+01 E-N=-1.536338659832D+03 KE= 5.745571092400D+02 1\1\GINC-SHIVA\POpt\RMP2-FU\6-311+G(d,p)\C1H4Cl1O1(1-)\GLASER\02-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=102.7441912\hoc=105.2126 0862\hcoh1=120.1184125\hcoh2=-119.39139248\hoch=-66.99836103\ch1=1.091 90796\ch2=1.08997478\ch3=1.09148329\ho=0.95949145\hco1=111.70883486\hc o2=112.54271663\hco3=106.19026815\CO=1.43641445\CCl=3.55322699\clcxo=1 30.\\Version=SGI-G94RevC.3\HF=-574.653439\MP2=-575.2471429\RMSD=2.684e -09\RMSF=4.880e-04\Dipole=-0.4456405,1.7302016,2.0536937\PG=C01 [X(C1H 4Cl1O1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 54 minutes 4.7 seconds. File lengths (MBytes): RWF= 289 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94