Entering Gaussian System, Link 0=g94 Input=path2_min.com Output=path2_min.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-1792.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 1794. 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 6-Mar-1998 *************************************** %chk=/itchy-tmp/path2_min %mem=16000000 %rwf=/itchy-tmp/path2_min %d2e=/itchy-tmp/path2_min %int=/itchy-tmp/path2_min 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 115.47461 hoc 104.9 hcoh1 120.98979 hcoh2 -119.50089 clcxo 56.4191 hoch -60.27206 ch1 1.0981 ch2 1.09815 ch3 1.0956 ho 0.98592 hco1 112.17298 hco2 112.18664 hco3 107.98009 CO 1.40565 CCl 3.5 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! clcx 115.4746 estimate D2E/DX2 ! ! hoc 104.9 estimate D2E/DX2 ! ! hcoh1 120.9898 estimate D2E/DX2 ! ! hcoh2 -119.5009 estimate D2E/DX2 ! ! clcxo 56.4191 estimate D2E/DX2 ! ! hoch -60.2721 estimate D2E/DX2 ! ! ch1 1.0981 estimate D2E/DX2 ! ! ch2 1.0982 estimate D2E/DX2 ! ! ch3 1.0956 estimate D2E/DX2 ! ! ho 0.9859 estimate D2E/DX2 ! ! hco1 112.173 estimate D2E/DX2 ! ! hco2 112.1866 estimate D2E/DX2 ! ! hco3 107.9801 estimate D2E/DX2 ! ! CO 1.4056 estimate D2E/DX2 ! ! CCl 3.5 estimate D2E/DX2 ! ------------------------------------------------------------------------ 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 1.405647( 1) 3 3 H 1 1.098103( 2) 2 112.173( 8) 4 4 H 1 1.098150( 3) 2 112.187( 9) 3 120.990( 14) 0 5 5 H 1 1.095601( 4) 2 107.980( 10) 3 -119.501( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.500000( 6) 6 115.475( 12) 2 56.419( 17) 0 8 7 H 2 0.985920( 7) 1 104.900( 13) 3 -60.272( 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 1.405647 3 1 1.016897 0.000000 -0.414429 4 1 -0.523557 -0.871697 -0.414689 5 1 -0.513167 0.906986 -0.338197 6 -1 -1.000000 0.000000 0.000000 7 17 1.505389 -2.632377 1.747683 8 1 0.472461 -0.827375 1.659159 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405647 0.000000 3 H 1.098103 2.084887 0.000000 4 H 1.098150 2.085088 1.769987 0.000000 5 H 1.095601 2.031491 1.780317 1.780357 0.000000 6 X 1.000000 1.725063 2.059035 1.076485 1.083516 7 Cl 3.500000 3.051654 3.441331 3.448546 4.577396 8 H 1.913264 0.985920 2.297983 2.301057 2.822925 6 7 8 6 X 0.000000 7 Cl 4.032465 0.000000 8 H 2.367594 2.081540 0.000000 Interatomic angles: O2-C1-H3=112.173 O2-C1-H4=112.1866 H3-C1-H4=107.3968 O2-C1-H5=107.9801 H3-C1-H5=108.4967 H4-C1-H5=108.4969 O2-C1-X6= 90. H3-C1-X6=157.827 H4-C1-X6= 61.5258 H5-C1-X6= 62.0703 O2-C1-Cl7= 60.0438 H3-C1-Cl7= 77.8863 H4-C1-Cl7= 78.2647 H5-C1-Cl7=168.0215 X6-C1-Cl7=115.4746 C1-O2-H8=104.9 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 -1.839471 -0.515359 0.000002 2 8 -1.297961 0.781795 -0.000011 3 1 -1.533272 -1.092284 -0.882738 4 1 -1.540776 -1.089417 0.887230 5 1 -2.931411 -0.426002 -0.004783 6 17 1.632178 -0.070777 -0.000013 7 1 -0.321066 0.648697 0.000589 ---------------------------------------------------------- Rotational constants (GHZ): 28.8279090 2.8874049 2.6682831 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 90.9052264392 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.633D-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) = -574.662612787 A.U. after 13 cycles Convg = 0.3757D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10548739D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37676016 words. Actual scratch disk usage= 37208260 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 = 0.1975606011D-01 E2= -0.7108973662D-01 alpha-beta T2 = 0.1173977248D+00 E2= -0.4573512319D+00 beta-beta T2 = 0.1975606011D-01 E2= -0.7108973662D-01 ANorm= 0.1075597436D+01 E2 = -0.5995307052D+00 EUMP2 = -0.57526214349221D+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= 5.12D-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 0.000100761 -0.000124832 0.000235755 2 8 0.000007414 -0.000030861 -0.000039941 3 1 0.000006392 -0.000012767 -0.000012577 4 1 -0.000001350 -0.000009151 -0.000012078 5 1 -0.000005949 -0.000016142 -0.000036045 6 17 -0.000107279 0.000180591 -0.000121327 7 1 0.000000011 0.000013163 -0.000013787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235755 RMS 0.000083185 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000054( 1) 3 H 1 0.000011( 2) 2 0.000019( 8) 4 H 1 0.000012( 3) 2 0.000017( 9) 3 -0.000007( 14) 0 5 H 1 0.000001( 4) 2 0.000078( 10) 3 -0.000026( 15) 0 X 1 0.000000( 5) 2 0.000009( 11) 3 0.000020( 16) 0 6 Cl 1 -0.000243( 6) 6 -0.000022( 12) 2 0.000007( 17) 0 7 H 2 -0.000015( 7) 1 -0.000019( 13) 3 0.000012( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000242549 RMS 0.000062878 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.53088 -20.37764 -11.12121 -10.25627 -7.72336 Alpha occ. eigenvalues -- -7.72303 -7.72302 -1.18415 -0.77179 -0.76149 Alpha occ. eigenvalues -- -0.52359 -0.45995 -0.43202 -0.34474 -0.27893 Alpha occ. eigenvalues -- -0.18542 -0.18043 -0.18002 Alpha virt. eigenvalues -- 0.18490 0.22192 0.22201 0.25146 0.29203 Alpha virt. eigenvalues -- 0.29694 0.29713 0.36505 0.41389 0.41746 Alpha virt. eigenvalues -- 0.42124 0.45993 0.47192 0.48383 0.50356 Alpha virt. eigenvalues -- 0.58497 0.59220 0.69413 0.70155 0.83455 Alpha virt. eigenvalues -- 0.83582 0.84608 0.88584 0.94875 0.95211 Alpha virt. eigenvalues -- 0.99931 1.02315 1.21368 1.33826 1.38775 Alpha virt. eigenvalues -- 1.39751 1.42462 1.44130 1.44207 1.44240 Alpha virt. eigenvalues -- 1.45607 1.49628 1.53621 1.67082 1.81449 Alpha virt. eigenvalues -- 1.85635 1.85957 1.94191 1.95741 2.00089 Alpha virt. eigenvalues -- 2.09435 2.09843 2.26984 2.44917 2.50238 Alpha virt. eigenvalues -- 2.56414 2.64470 2.88125 2.89112 2.89610 Alpha virt. eigenvalues -- 2.94460 2.96320 2.97515 2.98045 3.02924 Alpha virt. eigenvalues -- 3.19739 3.34784 3.54333 3.64138 3.75876 Alpha virt. eigenvalues -- 3.86576 4.29270 4.32441 4.46224 4.61807 Alpha virt. eigenvalues -- 5.73028 6.11962 6.37273 10.59521 25.20337 Alpha virt. eigenvalues -- 26.93235 26.96293 27.10055 51.77596 219.43262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.739558 0.127605 0.428599 0.428248 0.419263 0.036284 2 O 0.127605 8.274387 -0.044341 -0.044481 -0.061206 -0.093337 3 H 0.428599 -0.044341 0.618972 -0.043636 -0.043511 -0.002980 4 H 0.428248 -0.044481 -0.043636 0.620140 -0.043697 -0.002928 5 H 0.419263 -0.061206 -0.043511 -0.043697 0.674893 -0.000359 6 Cl 0.036284 -0.093337 -0.002980 -0.002928 -0.000359 17.903210 7 H -0.011154 0.294598 -0.002863 -0.002834 0.003709 0.079874 7 1 C -0.011154 2 O 0.294598 3 H -0.002863 4 H -0.002834 5 H 0.003709 6 Cl 0.079874 7 H 0.327134 Total atomic charges: 1 1 C -0.168402 2 O -0.453225 3 H 0.089760 4 H 0.089189 5 H 0.050907 6 Cl -0.919765 7 H 0.311536 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.061454 2 O -0.141689 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.919765 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 450.8477 Charge= -1.0000 electrons Dipole moment (Debye): X= -5.2015 Y= -1.4221 Z= 0.0001 Tot= 5.3924 Quadrupole moment (Debye-Ang): XX= -45.4762 YY= -32.4910 ZZ= -30.7995 XY= 3.9654 XZ= 0.0010 YZ= 0.0020 Octapole moment (Debye-Ang**2): XXX= -29.2332 YYY= 1.2947 ZZZ= 0.0032 XYY= -0.6662 XXY= -2.7239 XXZ= -0.0074 XZZ= -4.1140 YZZ= 0.2855 YYZ= -0.0025 XYZ= 0.0009 Hexadecapole moment (Debye-Ang**3): XXXX= -564.2202 YYYY= -85.5949 ZZZZ= -46.0236 XXXY= 2.6167 XXXZ= 0.0312 YYYX= 1.6901 YYYZ= 0.0066 ZZZX= -0.0078 ZZZY= -0.0017 XXYY= -109.7295 XXZZ= -98.7327 YYZZ= -21.8080 XXYZ= -0.0031 YYXZ= 0.0001 ZZXY= 0.0773 N-N= 9.090522643924D+01 E-N=-1.556199607834D+03 KE= 5.745798082539D+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 0.33977 hoc 0.00000 0.16000 hcoh1 0.05189 0.00000 0.31404 hcoh2 0.07238 0.00000 -0.12006 0.29973 clcxo 0.05379 0.00000 -0.09126 -0.02137 0.44287 hoch -0.01795 0.00000 0.01617 0.01617 0.00463 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 -0.11214 0.00000 -0.06766 0.04291 -0.00277 hco2 0.09369 0.00000 0.04811 -0.04283 -0.05477 hco3 0.05295 0.00000 0.05022 -0.00304 0.17913 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 0.06468 ch1 0.00000 0.33893 ch2 0.00000 0.00000 0.33888 ch3 0.00000 0.00000 0.00000 0.34173 ho 0.00000 0.00000 0.00000 0.00000 0.50252 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 0.34041 hco2 0.05040 0.33998 hco3 0.06539 0.06574 0.45520 CO 0.00000 0.00000 0.00000 0.44697 CCl 0.00000 0.00000 0.00000 0.00000 0.01313 Eigenvalues --- 0.01313 0.04536 0.09942 0.15168 0.16000 Eigenvalues --- 0.25946 0.33888 0.33893 0.34173 0.40320 Eigenvalues --- 0.44697 0.44839 0.50252 0.53676 0.65243 RFO step: Lambda=-4.51684495D-06. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.01541 -0.00002 0.00000 0.00001 0.00001 2.01542 hoc 1.83085 -0.00002 0.00000 -0.00012 -0.00012 1.83073 hcoh1 2.11167 -0.00001 0.00000 -0.00019 -0.00019 2.11148 hcoh2 -2.08568 -0.00003 0.00000 -0.00019 -0.00019 -2.08587 clcxo 0.98470 0.00001 0.00000 -0.00014 -0.00014 0.98456 hoch -1.05195 0.00001 0.00000 0.00029 0.00029 -1.05166 ch1 2.07511 0.00001 0.00000 0.00003 0.00003 2.07515 ch2 2.07520 0.00001 0.00000 0.00004 0.00004 2.07524 ch3 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 ho 1.86312 -0.00001 0.00000 -0.00003 -0.00003 1.86309 hco1 1.95779 0.00002 0.00000 0.00000 0.00000 1.95779 hco2 1.95803 0.00002 0.00000 -0.00002 -0.00002 1.95800 hco3 1.88461 0.00008 0.00000 0.00025 0.00025 1.88486 CO 2.65629 -0.00005 0.00000 -0.00012 -0.00012 2.65617 CCl 6.61404 -0.00024 0.00000 -0.01846 -0.01846 6.59558 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.018462 0.001800 NO RMS Displacement 0.004769 0.001200 NO Predicted change in Energy=-2.256881D-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 1.405583( 1) 3 3 H 1 1.098120( 2) 2 112.173( 8) 4 4 H 1 1.098170( 3) 2 112.185( 9) 3 120.979( 14) 0 5 5 H 1 1.095602( 4) 2 107.994( 10) 3 -119.512( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.490230( 6) 6 115.475( 12) 2 56.411( 17) 0 8 7 H 2 0.985905( 7) 1 104.893( 13) 3 -60.255( 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 1.405583 3 1 1.016912 0.000000 -0.414436 4 1 -0.523408 -0.871818 -0.414674 5 1 -0.513298 0.906816 -0.338455 6 -1 -1.000000 0.000000 0.000000 7 17 1.501220 -2.624774 1.743160 8 1 0.472709 -0.827252 1.658977 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405583 0.000000 3 H 1.098120 2.084846 0.000000 4 H 1.098170 2.085032 1.769930 0.000000 5 H 1.095602 2.031616 1.780346 1.780296 0.000000 6 X 1.000000 1.725012 2.059051 1.076644 1.083396 7 Cl 3.490230 3.042542 3.432086 3.439218 4.567662 8 H 1.913114 0.985905 2.297726 2.300926 2.822931 6 7 8 6 X 0.000000 7 Cl 4.022953 0.000000 8 H 2.367577 2.072681 0.000000 Interatomic angles: O2-C1-H3=112.173 O2-C1-H4=112.1854 H3-C1-H4=107.3892 O2-C1-H5=107.9943 H3-C1-H5=108.4981 H4-C1-H5=108.4899 O2-C1-X6= 90. H3-C1-X6=157.827 H4-C1-X6= 61.5352 H5-C1-X6= 62.0625 O2-C1-Cl7= 60.0371 H3-C1-Cl7= 77.8881 H4-C1-Cl7= 78.2622 H5-C1-Cl7=168.0291 X6-C1-Cl7=115.4752 C1-O2-H8=104.8931 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 -1.834672 -0.515153 -0.000011 2 8 -1.293347 0.782010 0.000007 3 1 -1.528354 -1.092047 -0.882751 4 1 -1.535779 -1.089231 0.887161 5 1 -2.926647 -0.426200 -0.004652 6 17 1.627180 -0.070977 -0.000008 7 1 -0.316467 0.648916 0.000380 ---------------------------------------------------------- Rotational constants (GHZ): 28.8230008 2.9044722 2.6828062 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 91.0567423220 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.627D-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) = -574.662490809 A.U. after 8 cycles Convg = 0.7765D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10434043D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37676016 words. Actual scratch disk usage= 37208260 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 = 0.1976623313D-01 E2= -0.7111877075D-01 alpha-beta T2 = 0.1174150019D+00 E2= -0.4574168384D+00 beta-beta T2 = 0.1976623313D-01 E2= -0.7111877075D-01 ANorm= 0.1075614926D+01 E2 = -0.5996543799D+00 EUMP2 = -0.57526214518842D+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= 3.29D-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 0.000094420 -0.000141983 0.000288704 2 8 -0.000238649 0.000419404 -0.000140924 3 1 0.000008261 -0.000015001 -0.000015417 4 1 0.000006409 -0.000018682 -0.000013490 5 1 -0.000010061 0.000008229 -0.000034880 6 17 0.000054056 -0.000095838 -0.000069540 7 1 0.000085565 -0.000156128 -0.000014452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419404 RMS 0.000140827 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000155( 1) 3 H 1 0.000013( 2) 2 0.000023( 8) 4 H 1 0.000017( 3) 2 0.000016( 9) 3 -0.000029( 14) 0 5 H 1 0.000022( 4) 2 0.000061( 10) 3 -0.000009( 15) 0 X 1 0.000000( 5) 2 -0.000375( 11) 3 0.000004( 16) 0 6 Cl 1 0.000061( 6) 6 0.000205( 12) 2 0.000661( 17) 0 7 H 2 0.000168( 7) 1 -0.000111( 13) 3 -0.000006( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000660624 RMS 0.000196370 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= 7.52D-01 RLast= 1.85D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.33976 hoc 0.00004 0.15996 hcoh1 0.05194 -0.00004 0.31403 hcoh2 0.07244 -0.00003 -0.12007 0.29973 clcxo 0.05382 0.00009 -0.09108 -0.02119 0.44314 hoch -0.01803 0.00005 0.01618 0.01617 0.00435 ch1 -0.00001 0.00001 0.00001 0.00000 -0.00003 ch2 -0.00001 0.00001 0.00001 0.00001 -0.00003 ch3 0.00000 0.00000 0.00001 0.00001 0.00000 ho 0.00001 0.00003 0.00004 0.00005 0.00006 hco1 -0.11214 0.00000 -0.06766 0.04292 -0.00276 hco2 0.09370 0.00000 0.04812 -0.04283 -0.05474 hco3 0.05288 0.00005 0.05025 -0.00302 0.17890 CO 0.00004 -0.00005 -0.00005 -0.00004 0.00008 CCl 0.00553 -0.00300 -0.00077 -0.00023 0.01789 hoch ch1 ch2 ch3 ho hoch 0.06469 ch1 -0.00001 0.33893 ch2 -0.00001 0.00000 0.33887 ch3 -0.00001 0.00000 0.00000 0.34173 ho -0.00007 -0.00001 -0.00001 0.00000 0.50253 hco1 -0.00001 0.00000 0.00000 0.00000 0.00000 hco2 -0.00001 0.00000 0.00000 0.00000 0.00001 hco3 -0.00002 -0.00001 -0.00001 -0.00001 -0.00006 CO 0.00006 0.00001 0.00001 0.00000 0.00002 CCl -0.00018 0.00036 0.00045 0.00060 0.00456 hco1 hco2 hco3 CO CCl hco1 0.34041 hco2 0.05041 0.33998 hco3 0.06538 0.06574 0.45515 CO 0.00000 0.00000 0.00007 0.44692 CCl 0.00063 0.00043 0.00163 -0.00419 0.01642 Eigenvalues --- 0.01519 0.04550 0.09950 0.15212 0.16003 Eigenvalues --- 0.25970 0.33887 0.33893 0.34173 0.40320 Eigenvalues --- 0.44696 0.44859 0.50258 0.53677 0.65261 RFO step: Lambda=-1.04655310D-06. Quartic linear search produced a step of -0.20121. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.01542 0.00020 0.00000 0.00016 0.00016 2.01558 hoc 1.83073 -0.00011 0.00002 -0.00062 -0.00060 1.83013 hcoh1 2.11148 -0.00003 0.00004 0.00068 0.00072 2.11220 hcoh2 -2.08587 -0.00001 0.00004 0.00033 0.00036 -2.08551 clcxo 0.98456 0.00066 0.00003 0.00176 0.00179 0.98635 hoch -1.05166 -0.00001 -0.00006 -0.00036 -0.00042 -1.05208 ch1 2.07515 0.00001 -0.00001 0.00004 0.00003 2.07518 ch2 2.07524 0.00002 -0.00001 0.00005 0.00004 2.07528 ch3 2.07039 0.00002 0.00000 0.00006 0.00006 2.07044 ho 1.86309 0.00017 0.00001 0.00028 0.00029 1.86338 hco1 1.95779 0.00002 0.00000 0.00032 0.00032 1.95811 hco2 1.95800 0.00002 0.00000 0.00033 0.00033 1.95833 hco3 1.88486 0.00006 -0.00005 -0.00073 -0.00078 1.88408 CO 2.65617 -0.00016 0.00002 -0.00032 -0.00030 2.65587 CCl 6.59558 0.00006 0.00371 -0.00225 0.00146 6.59704 Item Value Threshold Converged? Maximum Force 0.000661 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.001787 0.001800 YES RMS Displacement 0.000709 0.001200 YES Predicted change in Energy=-6.381525D-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 1.405425( 1) 3 3 H 1 1.098138( 2) 2 112.192( 8) 4 4 H 1 1.098192( 3) 2 112.204( 9) 3 121.020( 14) 0 5 5 H 1 1.095631( 4) 2 107.950( 10) 3 -119.491( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.491005( 6) 6 115.484( 12) 2 56.514( 17) 0 8 7 H 2 0.986057( 7) 1 104.859( 13) 3 -60.280( 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 1.405425 3 1 1.016795 0.000000 -0.414771 4 1 -0.523972 -0.871344 -0.415018 5 1 -0.513112 0.907256 -0.337655 6 -1 -1.000000 0.000000 0.000000 7 17 1.502062 -2.628267 1.738717 8 1 0.472508 -0.827710 1.658287 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405425 0.000000 3 H 1.098138 2.084943 0.000000 4 H 1.098192 2.085138 1.770085 0.000000 5 H 1.095631 2.030942 1.780358 1.780315 0.000000 6 X 1.000000 1.724883 2.059004 1.076143 1.083598 7 Cl 3.491005 3.045499 3.432315 3.439502 4.568607 8 H 1.912664 0.986057 2.297591 2.300755 2.822293 6 7 8 6 X 0.000000 7 Cl 4.023834 0.000000 8 H 2.367130 2.075682 0.000000 Interatomic angles: O2-C1-H3=112.1915 O2-C1-H4=112.2043 H3-C1-H4=107.4 O2-C1-H5=107.9497 H3-C1-H5=108.4957 H4-C1-H5=108.4878 O2-C1-X6= 90. H3-C1-X6=157.8085 H4-C1-X6= 61.5024 H5-C1-X6= 62.0744 O2-C1-Cl7= 60.1285 H3-C1-Cl7= 77.8614 H4-C1-Cl7= 78.2383 H5-C1-Cl7=168.0759 X6-C1-Cl7=115.4845 C1-O2-H8=104.8588 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 -1.834403 -0.515848 -0.000010 2 8 -1.295523 0.782161 0.000000 3 1 -1.527478 -1.092359 -0.882812 4 1 -1.534955 -1.089536 0.887255 5 1 -2.926501 -0.428052 -0.004686 6 17 1.628110 -0.070736 -0.000009 7 1 -0.318329 0.650258 0.000459 ---------------------------------------------------------- Rotational constants (GHZ): 28.7965751 2.9014823 2.6800343 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 91.0253821664 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.629D-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) = -574.662518645 A.U. after 8 cycles Convg = 0.2777D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10530170D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37676016 words. Actual scratch disk usage= 37208260 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 = 0.1976387311D-01 E2= -0.7111211786D-01 alpha-beta T2 = 0.1174120570D+00 E2= -0.4574032072D+00 beta-beta T2 = 0.1976387311D-01 E2= -0.7111211786D-01 ANorm= 0.1075611363D+01 E2 = -0.5996274429D+00 EUMP2 = -0.57526214608757D+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= 3.84D-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 0.000000315 0.000022674 0.000112574 2 8 -0.000024601 0.000037450 0.000045977 3 1 -0.000005512 -0.000037501 0.000014316 4 1 0.000033454 -0.000015826 0.000017629 5 1 0.000002276 -0.000014581 -0.000105027 6 17 -0.000000643 -0.000002271 -0.000073480 7 1 -0.000005288 0.000010055 -0.000011989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112574 RMS 0.000042290 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000034( 1) 3 H 1 -0.000011( 2) 2 -0.000023( 8) 4 H 1 -0.000010( 3) 2 -0.000031( 9) 3 -0.000071( 14) 0 5 H 1 0.000019( 4) 2 0.000216( 10) 3 -0.000010( 15) 0 X 1 0.000000( 5) 2 -0.000206( 11) 3 0.000010( 16) 0 6 Cl 1 -0.000035( 6) 6 0.000106( 12) 2 0.000372( 17) 0 7 H 2 -0.000014( 7) 1 -0.000016( 13) 3 0.000001( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000372412 RMS 0.000117657 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= 1.41D+00 RLast= 2.75D-03 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.33769 hoc 0.00398 0.15934 hcoh1 0.04822 -0.00264 0.32096 hcoh2 0.07029 -0.00029 -0.11784 0.30022 clcxo 0.03878 0.01466 -0.09840 -0.02799 0.36245 hoch -0.01545 -0.00008 0.01411 0.01586 0.01340 ch1 -0.00011 -0.00046 0.00076 0.00032 0.00062 ch2 -0.00017 -0.00045 0.00079 0.00033 0.00039 ch3 -0.00056 0.00078 -0.00059 -0.00039 -0.00346 ho -0.00152 -0.00094 0.00280 0.00094 -0.00307 hco1 -0.11391 -0.00090 -0.06481 0.04378 -0.00690 hco2 0.09197 -0.00122 0.05136 -0.04178 -0.05812 hco3 0.05535 0.00866 0.03590 -0.00889 0.16965 CO 0.00147 0.00172 -0.00384 -0.00143 0.00122 CCl 0.00222 -0.00466 0.00432 0.00060 0.00612 hoch ch1 ch2 ch3 ho hoch 0.06476 ch1 -0.00035 0.33898 ch2 -0.00035 0.00006 0.33894 ch3 0.00049 0.00000 -0.00001 0.34160 ho -0.00091 0.00029 0.00030 -0.00025 0.50361 hco1 -0.00078 0.00032 0.00034 -0.00030 0.00112 hco2 -0.00099 0.00035 0.00036 -0.00028 0.00128 hco3 0.00620 -0.00116 -0.00129 0.00010 -0.00581 CO 0.00146 -0.00034 -0.00037 0.00020 -0.00145 CCl -0.00065 0.00142 0.00156 -0.00027 0.00919 hco1 hco2 hco3 CO CCl hco1 0.34156 hco2 0.05173 0.34149 hco3 0.05919 0.05905 0.47811 CO -0.00157 -0.00176 0.00709 0.44884 CCl 0.00305 0.00327 -0.01321 -0.01004 0.01636 Eigenvalues --- 0.01390 0.04568 0.09916 0.14837 0.15910 Eigenvalues --- 0.25367 0.33890 0.33906 0.34162 0.40217 Eigenvalues --- 0.44053 0.44923 0.50350 0.53543 0.62463 RFO step: Lambda=-5.84126857D-07. Quartic linear search produced a step of 0.37671. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.01558 0.00011 0.00006 0.00009 0.00015 2.01574 hoc 1.83013 -0.00002 -0.00023 -0.00008 -0.00031 1.82982 hcoh1 2.11220 -0.00007 0.00027 -0.00004 0.00023 2.11243 hcoh2 -2.08551 -0.00001 0.00014 0.00002 0.00016 -2.08535 clcxo 0.98635 0.00037 0.00067 0.00068 0.00136 0.98770 hoch -1.05208 0.00000 -0.00016 -0.00014 -0.00030 -1.05237 ch1 2.07518 -0.00001 0.00001 -0.00004 -0.00003 2.07515 ch2 2.07528 -0.00001 0.00002 -0.00004 -0.00002 2.07526 ch3 2.07044 0.00002 0.00002 0.00006 0.00008 2.07052 ho 1.86338 -0.00001 0.00011 -0.00008 0.00003 1.86341 hco1 1.95811 -0.00002 0.00012 -0.00008 0.00004 1.95815 hco2 1.95833 -0.00003 0.00012 -0.00003 0.00010 1.95843 hco3 1.88408 0.00022 -0.00029 0.00022 -0.00008 1.88400 CO 2.65587 0.00003 -0.00011 0.00013 0.00002 2.65589 CCl 6.59704 -0.00004 0.00055 -0.00433 -0.00378 6.59326 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.003782 0.001800 NO RMS Displacement 0.001048 0.001200 YES Predicted change in Energy=-3.646449D-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 1.405436( 1) 3 3 H 1 1.098124( 2) 2 112.194( 8) 4 4 H 1 1.098180( 3) 2 112.210( 9) 3 121.034( 14) 0 5 5 H 1 1.095672( 4) 2 107.945( 10) 3 -119.482( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.489004( 6) 6 115.493( 12) 2 56.591( 17) 0 8 7 H 2 0.986073( 7) 1 104.841( 13) 3 -60.297( 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 1.405436 3 1 1.016764 0.000000 -0.414810 4 1 -0.524149 -0.871176 -0.415113 5 1 -0.512998 0.907395 -0.337588 6 -1 -1.000000 0.000000 0.000000 7 17 1.501684 -2.628923 1.734029 8 1 0.472309 -0.827932 1.658007 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405436 0.000000 3 H 1.098124 2.084970 0.000000 4 H 1.098180 2.085204 1.770130 0.000000 5 H 1.095672 2.030927 1.780309 1.780295 0.000000 6 X 1.000000 1.724891 2.058981 1.075965 1.083744 7 Cl 3.489004 3.045367 3.429853 3.436929 4.566846 8 H 1.912468 0.986073 2.297493 2.300571 2.822161 6 7 8 6 X 0.000000 7 Cl 4.022004 0.000000 8 H 2.366887 2.075803 0.000000 Interatomic angles: O2-C1-H3=112.194 O2-C1-H4=112.2099 H3-C1-H4=107.4059 O2-C1-H5=107.9454 H3-C1-H5=108.4893 H4-C1-H5=108.484 O2-C1-X6= 90. H3-C1-X6=157.806 H4-C1-X6= 61.4915 H5-C1-X6= 62.0822 O2-C1-Cl7= 60.1984 H3-C1-Cl7= 77.832 H4-C1-Cl7= 78.2032 H5-C1-Cl7=168.1415 X6-C1-Cl7=115.4933 C1-O2-H8=104.8411 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 -1.832929 -0.516384 -0.000005 2 8 -1.295969 0.782431 -0.000004 3 1 -1.525357 -1.092402 -0.882886 4 1 -1.532707 -1.089694 0.887228 5 1 -2.925191 -0.430119 -0.004623 6 17 1.627481 -0.070624 -0.000011 7 1 -0.318604 0.651672 0.000532 ---------------------------------------------------------- Rotational constants (GHZ): 28.7690183 2.9037711 2.6817500 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 91.0395084232 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.630D-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) = -574.662511292 A.U. after 7 cycles Convg = 0.6688D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10570603D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37676016 words. Actual scratch disk usage= 37208260 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 = 0.1976459453D-01 E2= -0.7111362199D-01 alpha-beta T2 = 0.1174144025D+00 E2= -0.4574081122D+00 beta-beta T2 = 0.1976459453D-01 E2= -0.7111362199D-01 ANorm= 0.1075613124D+01 E2 = -0.5996353562D+00 EUMP2 = -0.57526214664863D+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= 4.94D-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 -0.000032899 0.000095964 0.000077059 2 8 -0.000006581 -0.000008637 0.000060023 3 1 -0.000002447 -0.000056246 0.000021528 4 1 0.000045978 -0.000025247 0.000030007 5 1 0.000007771 -0.000029530 -0.000096512 6 17 0.000001046 -0.000007271 -0.000059877 7 1 -0.000012869 0.000030967 -0.000032228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096512 RMS 0.000045400 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000028( 1) 3 H 1 -0.000010( 2) 2 -0.000039( 8) 4 H 1 -0.000013( 3) 2 -0.000056( 9) 3 -0.000101( 14) 0 5 H 1 0.000002( 4) 2 0.000209( 10) 3 -0.000015( 15) 0 X 1 0.000000( 5) 2 -0.000173( 11) 3 0.000015( 16) 0 6 Cl 1 -0.000024( 6) 6 0.000083( 12) 2 0.000321( 17) 0 7 H 2 -0.000040( 7) 1 -0.000042( 13) 3 0.000008( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000321289 RMS 0.000106498 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= 1.54D+00 RLast= 4.06D-03 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.33531 hoc 0.00760 0.15796 hcoh1 0.04646 -0.00642 0.32982 hcoh2 0.06877 -0.00080 -0.11450 0.30120 clcxo 0.02301 0.02875 -0.09433 -0.03123 0.28188 hoch -0.01312 0.00000 0.01001 0.01482 0.02004 ch1 0.00005 -0.00095 0.00125 0.00059 0.00225 ch2 -0.00003 -0.00102 0.00143 0.00066 0.00219 ch3 -0.00114 0.00111 -0.00012 -0.00037 -0.00592 ho -0.00196 -0.00257 0.00605 0.00225 -0.00038 hco1 -0.11457 -0.00242 -0.06140 0.04508 -0.00514 hco2 0.09129 -0.00326 0.05569 -0.04008 -0.05509 hco3 0.05486 0.01764 0.02264 -0.01488 0.14642 CO 0.00184 0.00329 -0.00683 -0.00265 -0.00143 CCl 0.01893 -0.00837 -0.01760 -0.00393 0.06279 hoch ch1 ch2 ch3 ho hoch 0.06576 ch1 -0.00072 0.33899 ch2 -0.00080 0.00007 0.33896 ch3 0.00054 0.00007 0.00007 0.34154 ho -0.00256 0.00045 0.00051 -0.00004 0.50478 hco1 -0.00238 0.00051 0.00058 -0.00012 0.00236 hco2 -0.00311 0.00057 0.00066 -0.00001 0.00285 hco3 0.01406 -0.00162 -0.00194 -0.00115 -0.01045 CO 0.00297 -0.00049 -0.00056 0.00002 -0.00253 CCl 0.00279 -0.00079 -0.00109 0.00062 0.00101 hco1 hco2 hco3 CO CCl hco1 0.34287 hco2 0.05339 0.34360 hco3 0.05410 0.05277 0.49442 CO -0.00273 -0.00319 0.01135 0.44986 CCl -0.00539 -0.00819 0.03262 -0.00260 0.02168 Eigenvalues --- 0.00519 0.04717 0.09936 0.14474 0.15886 Eigenvalues --- 0.24848 0.33890 0.33914 0.34154 0.40046 Eigenvalues --- 0.43291 0.45016 0.50415 0.53385 0.60371 RFO step: Lambda=-9.13879237D-07. Quartic linear search produced a step of 4.76056. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.01574 0.00008 0.00073 0.00044 0.00117 2.01691 hoc 1.82982 -0.00004 -0.00147 -0.00142 -0.00289 1.82694 hcoh1 2.11243 -0.00010 0.00112 -0.00129 -0.00018 2.11226 hcoh2 -2.08535 -0.00002 0.00076 -0.00080 -0.00003 -2.08538 clcxo 0.98770 0.00032 0.00646 0.00006 0.00652 0.99422 hoch -1.05237 0.00001 -0.00141 0.00097 -0.00044 -1.05282 ch1 2.07515 -0.00001 -0.00013 -0.00003 -0.00016 2.07500 ch2 2.07526 -0.00001 -0.00011 -0.00008 -0.00020 2.07506 ch3 2.07052 0.00000 0.00037 -0.00023 0.00014 2.07066 ho 1.86341 -0.00004 0.00014 -0.00028 -0.00014 1.86327 hco1 1.95815 -0.00004 0.00020 -0.00038 -0.00018 1.95798 hco2 1.95843 -0.00006 0.00046 -0.00062 -0.00016 1.95828 hco3 1.88400 0.00021 -0.00036 0.00066 0.00030 1.88431 CO 2.65589 0.00003 0.00009 -0.00007 0.00002 2.65591 CCl 6.59326 -0.00002 -0.01801 -0.00324 -0.02125 6.57202 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.021245 0.001800 NO RMS Displacement 0.005797 0.001200 NO Predicted change in Energy=-1.844650D-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 1.405448( 1) 3 3 H 1 1.098041( 2) 2 112.184( 8) 4 4 H 1 1.098077( 3) 2 112.201( 9) 3 121.023( 14) 0 5 5 H 1 1.095748( 4) 2 107.963( 10) 3 -119.484( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.477761( 6) 6 115.560( 12) 2 56.965( 17) 0 8 7 H 2 0.985999( 7) 1 104.676( 13) 3 -60.322( 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 1.405448 3 1 1.016760 0.000000 -0.414600 4 1 -0.523981 -0.871242 -0.414914 5 1 -0.513014 0.907351 -0.337927 6 -1 -1.000000 0.000000 0.000000 7 17 1.500510 -2.630199 1.710364 8 1 0.472266 -0.828708 1.655250 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405448 0.000000 3 H 1.098041 2.084796 0.000000 4 H 1.098077 2.085027 1.770013 0.000000 5 H 1.095748 2.031213 1.780273 1.780292 0.000000 6 X 1.000000 1.724901 2.058935 1.076016 1.083806 7 Cl 3.477761 3.043428 3.415763 3.421885 4.556757 8 H 1.910404 0.985999 2.295105 2.297802 2.820892 6 7 8 6 X 0.000000 7 Cl 4.011962 0.000000 8 H 2.365201 2.075017 0.000000 Interatomic angles: O2-C1-H3=112.184 O2-C1-H4=112.2009 H3-C1-H4=107.4087 O2-C1-H5=107.9628 H3-C1-H5=108.4866 H4-C1-H5=108.4858 O2-C1-X6= 90. H3-C1-X6=157.816 H4-C1-X6= 61.4986 H5-C1-X6= 62.0834 O2-C1-Cl7= 60.541 H3-C1-Cl7= 77.6534 H4-C1-Cl7= 77.9745 H5-C1-Cl7=168.502 X6-C1-Cl7=115.5602 C1-O2-H8=104.6758 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 -1.825025 -0.518933 0.000004 2 8 -1.297563 0.783782 0.000002 3 1 -1.513625 -1.092314 -0.883148 4 1 -1.519967 -1.090083 0.886852 5 1 -2.917989 -0.440973 -0.004008 6 17 1.623643 -0.070038 -0.000010 7 1 -0.319703 0.657353 0.000437 ---------------------------------------------------------- Rotational constants (GHZ): 28.6401446 2.9176106 2.6924094 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 91.1358375185 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.631D-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) = -574.662454791 A.U. after 8 cycles Convg = 0.5696D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10717983D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37685308 words. Actual scratch disk usage= 37217428 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 = 0.1976920593D-01 E2= -0.7112620406D-01 alpha-beta T2 = 0.1174235291D+00 E2= -0.4574408292D+00 beta-beta T2 = 0.1976920593D-01 E2= -0.7112620406D-01 ANorm= 0.1075621653D+01 E2 = -0.5996932373D+00 EUMP2 = -0.57526214802839D+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= 2.67D-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 -0.000141757 0.000314878 -0.000106400 2 8 0.000032706 -0.000080802 0.000038643 3 1 0.000012592 -0.000084644 0.000015140 4 1 0.000055833 -0.000057245 0.000023259 5 1 0.000008942 -0.000037581 -0.000056600 6 17 0.000037285 -0.000069420 -0.000003675 7 1 -0.000005602 0.000014812 0.000089633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314878 RMS 0.000090855 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000128( 1) 3 H 1 0.000006( 2) 2 -0.000039( 8) 4 H 1 0.000010( 3) 2 -0.000061( 9) 3 -0.000149( 14) 0 5 H 1 -0.000018( 4) 2 0.000135( 10) 3 -0.000021( 15) 0 X 1 0.000000( 5) 2 -0.000131( 11) 3 0.000012( 16) 0 6 Cl 1 0.000067( 6) 6 0.000062( 12) 2 0.000243( 17) 0 7 H 2 0.000008( 7) 1 0.000169( 13) 3 0.000004( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000242638 RMS 0.000098866 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= 7.48D-01 RLast= 2.25D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.33482 hoc 0.00797 0.15924 hcoh1 0.04694 -0.00792 0.33020 hcoh2 0.06881 -0.00111 -0.11433 0.30125 clcxo 0.02057 0.02944 -0.09109 -0.03078 0.27062 hoch -0.01302 0.00033 0.00961 0.01473 0.02022 ch1 0.00009 -0.00096 0.00119 0.00059 0.00243 ch2 0.00002 -0.00102 0.00137 0.00065 0.00240 ch3 -0.00113 0.00093 -0.00001 -0.00034 -0.00575 ho -0.00186 -0.00288 0.00613 0.00228 0.00033 hco1 -0.11439 -0.00291 -0.06131 0.04514 -0.00398 hco2 0.09154 -0.00398 0.05584 -0.04000 -0.05344 hco3 0.05418 0.01952 0.02227 -0.01508 0.14196 CO 0.00156 0.00411 -0.00700 -0.00273 -0.00327 CCl 0.02288 -0.00268 -0.02740 -0.00572 0.07671 hoch ch1 ch2 ch3 ho hoch 0.06586 ch1 -0.00073 0.33898 ch2 -0.00080 0.00007 0.33896 ch3 0.00049 0.00006 0.00006 0.34156 ho -0.00265 0.00043 0.00049 -0.00002 0.50480 hco1 -0.00252 0.00049 0.00055 -0.00008 0.00237 hco2 -0.00331 0.00054 0.00062 0.00004 0.00288 hco3 0.01459 -0.00154 -0.00185 -0.00128 -0.01052 CO 0.00319 -0.00046 -0.00052 -0.00004 -0.00255 CCl 0.00401 -0.00088 -0.00118 -0.00039 -0.00065 hco1 hco2 hco3 CO CCl hco1 0.34289 hco2 0.05343 0.34365 hco3 0.05402 0.05264 0.49473 CO -0.00276 -0.00325 0.01148 0.44993 CCl -0.00859 -0.01287 0.04462 0.00302 0.02967 Eigenvalues --- 0.00553 0.04732 0.09943 0.14477 0.15892 Eigenvalues --- 0.24819 0.33890 0.33914 0.34154 0.40028 Eigenvalues --- 0.43242 0.45028 0.50417 0.53370 0.60257 RFO step: Lambda=-4.02326479D-07. Quartic linear search produced a step of -0.05553. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.01691 0.00006 -0.00006 0.00024 0.00017 2.01708 hoc 1.82694 0.00017 0.00016 0.00078 0.00094 1.82787 hcoh1 2.11226 -0.00015 0.00001 -0.00035 -0.00034 2.11192 hcoh2 -2.08538 -0.00002 0.00000 -0.00017 -0.00017 -2.08556 clcxo 0.99422 0.00024 -0.00036 0.00082 0.00045 0.99468 hoch -1.05282 0.00000 0.00002 -0.00004 -0.00002 -1.05283 ch1 2.07500 0.00001 0.00001 0.00001 0.00002 2.07502 ch2 2.07506 0.00001 0.00001 0.00002 0.00003 2.07510 ch3 2.07066 -0.00002 -0.00001 -0.00004 -0.00005 2.07062 ho 1.86327 0.00001 0.00001 0.00002 0.00003 1.86330 hco1 1.95798 -0.00004 0.00001 -0.00007 -0.00006 1.95792 hco2 1.95828 -0.00006 0.00001 -0.00009 -0.00008 1.95819 hco3 1.88431 0.00014 -0.00002 0.00008 0.00006 1.88437 CO 2.65591 0.00013 0.00000 0.00027 0.00027 2.65618 CCl 6.57202 0.00007 0.00118 -0.00069 0.00049 6.57250 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.000936 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-2.059383D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! clcx 115.5602 -DE/DX = 0.0001 ! ! hoc 104.6758 -DE/DX = 0.0002 ! ! hcoh1 121.0235 -DE/DX = -0.0001 ! ! hcoh2 -119.4837 -DE/DX = 0. ! ! clcxo 56.9649 -DE/DX = 0.0002 ! ! hoch -60.3219 -DE/DX = 0. ! ! ch1 1.098 -DE/DX = 0. ! ! ch2 1.0981 -DE/DX = 0. ! ! ch3 1.0957 -DE/DX = 0. ! ! ho 0.986 -DE/DX = 0. ! ! hco1 112.184 -DE/DX = 0. ! ! hco2 112.2009 -DE/DX = -0.0001 ! ! hco3 107.9628 -DE/DX = 0.0001 ! ! CO 1.4054 -DE/DX = 0.0001 ! ! CCl 3.4778 -DE/DX = 0.0001 ! ------------------------------------------------------------------------ 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 1.405448( 1) 3 3 H 1 1.098041( 2) 2 112.184( 8) 4 4 H 1 1.098077( 3) 2 112.201( 9) 3 121.023( 14) 0 5 5 H 1 1.095748( 4) 2 107.963( 10) 3 -119.484( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.477761( 6) 6 115.560( 12) 2 56.965( 17) 0 8 7 H 2 0.985999( 7) 1 104.676( 13) 3 -60.322( 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 1.405448 3 1 1.016760 0.000000 -0.414600 4 1 -0.523981 -0.871242 -0.414914 5 1 -0.513014 0.907351 -0.337927 6 -1 -1.000000 0.000000 0.000000 7 17 1.500510 -2.630199 1.710364 8 1 0.472266 -0.828708 1.655250 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405448 0.000000 3 H 1.098041 2.084796 0.000000 4 H 1.098077 2.085027 1.770013 0.000000 5 H 1.095748 2.031213 1.780273 1.780292 0.000000 6 X 1.000000 1.724901 2.058935 1.076016 1.083806 7 Cl 3.477761 3.043428 3.415763 3.421885 4.556757 8 H 1.910404 0.985999 2.295105 2.297802 2.820892 6 7 8 6 X 0.000000 7 Cl 4.011962 0.000000 8 H 2.365201 2.075017 0.000000 Interatomic angles: O2-C1-H3=112.184 O2-C1-H4=112.2009 H3-C1-H4=107.4087 O2-C1-H5=107.9628 H3-C1-H5=108.4866 H4-C1-H5=108.4858 O2-C1-X6= 90. H3-C1-X6=157.816 H4-C1-X6= 61.4986 H5-C1-X6= 62.0834 O2-C1-Cl7= 60.541 H3-C1-Cl7= 77.6534 H4-C1-Cl7= 77.9745 H5-C1-Cl7=168.502 X6-C1-Cl7=115.5602 C1-O2-H8=104.6758 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 -1.825025 -0.518933 0.000004 2 8 -1.297563 0.783782 0.000002 3 1 -1.513625 -1.092314 -0.883148 4 1 -1.519967 -1.090083 0.886852 5 1 -2.917989 -0.440973 -0.004008 6 17 1.623643 -0.070038 -0.000010 7 1 -0.319703 0.657353 0.000437 ---------------------------------------------------------- Rotational constants (GHZ): 28.6401446 2.9176106 2.6924094 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 91.1358375185 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.53095 -20.37709 -11.12045 -10.25636 -7.72346 Alpha occ. eigenvalues -- -7.72312 -7.72311 -1.18381 -0.77172 -0.76105 Alpha occ. eigenvalues -- -0.52309 -0.45936 -0.43127 -0.34438 -0.27834 Alpha occ. eigenvalues -- -0.18556 -0.18061 -0.18021 Alpha virt. eigenvalues -- 0.18529 0.22227 0.22235 0.25143 0.29208 Alpha virt. eigenvalues -- 0.29691 0.29716 0.36545 0.41418 0.41817 Alpha virt. eigenvalues -- 0.42181 0.46014 0.47230 0.48368 0.50433 Alpha virt. eigenvalues -- 0.58527 0.59285 0.69442 0.70222 0.83494 Alpha virt. eigenvalues -- 0.83572 0.84673 0.88641 0.94715 0.95302 Alpha virt. eigenvalues -- 1.00001 1.02378 1.21422 1.33770 1.38832 Alpha virt. eigenvalues -- 1.39816 1.42472 1.44110 1.44193 1.44230 Alpha virt. eigenvalues -- 1.45746 1.49592 1.53675 1.66966 1.81478 Alpha virt. eigenvalues -- 1.85695 1.86040 1.94182 1.95825 2.00386 Alpha virt. eigenvalues -- 2.09523 2.09881 2.27207 2.45051 2.50312 Alpha virt. eigenvalues -- 2.56496 2.64447 2.88227 2.89099 2.89699 Alpha virt. eigenvalues -- 2.94535 2.96486 2.97553 2.98133 3.03097 Alpha virt. eigenvalues -- 3.19901 3.34979 3.54452 3.64288 3.75894 Alpha virt. eigenvalues -- 3.86657 4.29336 4.32534 4.46179 4.61923 Alpha virt. eigenvalues -- 5.73077 6.12198 6.37218 10.59556 25.20425 Alpha virt. eigenvalues -- 26.93246 26.96387 27.10335 51.77681 219.43302 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.740371 0.127487 0.428965 0.428644 0.418838 0.036546 2 O 0.127487 8.275151 -0.044320 -0.044423 -0.061211 -0.094326 3 H 0.428965 -0.044320 0.618209 -0.043584 -0.043443 -0.003240 4 H 0.428644 -0.044423 -0.043584 0.619211 -0.043605 -0.003191 5 H 0.418838 -0.061211 -0.043443 -0.043605 0.675681 -0.000289 6 Cl 0.036546 -0.094326 -0.003240 -0.003191 -0.000289 17.903494 7 H -0.011571 0.295099 -0.002844 -0.002819 0.003701 0.079920 7 1 C -0.011571 2 O 0.295099 3 H -0.002844 4 H -0.002819 5 H 0.003701 6 Cl 0.079920 7 H 0.327219 Total atomic charges: 1 1 C -0.169280 2 O -0.453456 3 H 0.090258 4 H 0.089768 5 H 0.050329 6 Cl -0.918915 7 H 0.311296 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.061075 2 O -0.142160 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.918915 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 447.4670 Charge= -1.0000 electrons Dipole moment (Debye): X= -5.1397 Y= -1.4213 Z= -0.0001 Tot= 5.3326 Quadrupole moment (Debye-Ang): XX= -45.4172 YY= -32.4751 ZZ= -30.7945 XY= 3.9645 XZ= 0.0008 YZ= 0.0016 Octapole moment (Debye-Ang**2): XXX= -28.7083 YYY= 1.3155 ZZZ= 0.0026 XYY= -0.6115 XXY= -2.7742 XXZ= -0.0058 XZZ= -4.0790 YZZ= 0.2871 YYZ= -0.0020 XYZ= 0.0009 Hexadecapole moment (Debye-Ang**3): XXXX= -558.5762 YYYY= -85.8678 ZZZZ= -46.0070 XXXY= 2.6424 XXXZ= 0.0253 YYYX= 1.6631 YYYZ= 0.0051 ZZZX= -0.0065 ZZZY= -0.0015 XXYY= -108.9365 XXZZ= -97.8372 YYZZ= -21.8631 XXYZ= -0.0027 YYXZ= -0.0002 ZZXY= 0.0599 N-N= 9.113583751855D+01 E-N=-1.556671696574D+03 KE= 5.745829897858D+02 1\1\GINC-SHIVA\FOpt\RMP2-FU\6-311+G(d,p)\C1H4Cl1O1(1-)\GLASER\06-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=115.5601652\hoc=104.6757 8034\hcoh1=121.02345631\hcoh2=-119.48369989\clcxo=56.96489391\hoch=-60 .32193098\ch1=1.09804097\ch2=1.09807688\ch3=1.09574799\ho=0.98599858\h co1=112.18397411\hco2=112.20090985\hco3=107.9627522\CO=1.4054478\CCl=3 .47776106\\Version=SGI-G94RevC.3\HF=-574.6624548\MP2=-575.262148\RMSD= 5.696e-09\RMSF=9.086e-05\Dipole=-0.8026394,1.4071328,-1.2367652\PG=C01 [X(C1H4Cl1O1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 36 minutes 28.0 seconds. File lengths (MBytes): RWF= 297 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94