Entering Gaussian System, Link 0=g94 Input=path2_24.com Output=path2_24.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-28600.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 28602. Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983 Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA Cite this work as: Gaussian 94, Revision C.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. *************************************** Gaussian 94: SGI-G94RevC.3 26-Sep-1995 4-Mar-1998 *************************************** %chk=/itchy-tmp/path2_24 %mem=16000000 %rwf=/itchy-tmp/path2_24 %d2e=/itchy-tmp/path2_24 %int=/itchy-tmp/path2_24 Default route: MaxDisk=1800000000 ----------------------------------------------- # MP2(full)/6-311+G** opt=(z-matrix) optcyc=100 ----------------------------------------------- 1/6=100,10=7,38=1/1,3; 2/12=2,17=6,18=5/2; 3/5=4,6=6,7=111,11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4/2; 8/6=4,23=2,27=1800000000/1; 9/15=2,16=-3,27=1800000000/6; 10/5=1/2; 7/12=2,29=1/1,2,3,16; 6/7=2,8=2,9=2,10=2/1; 1/6=100,10=7/3(1); 99//99; 2//2; 3/5=4,6=6,7=111,11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4/2; 8/6=4,23=2,27=1800000000/1; 9/15=2,16=-3,27=1800000000/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/6=100/3(-8); 2//2; 3/5=4,6=6,7=111,11=9,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------------------------------- MP2(full)/6-311+G**, SN2(MeCl by hydroxide) ------------------------------------------- Symbolic Z-matrix: Charge =-1 Multiplicity = 1 C O 1 CO H 1 CH1 2 HCO1 H 1 CH2 2 HCO2 3 hcoh1 0 H 1 CH3 2 HCO3 3 hcoh2 0 x 1 1. 2 90. 3 180. 0 Cl 1 CCl 6 ClCX 2 ClcxO 0 H 2 HO 1 hoc 3 hoch 0 Variables: clcx 89.55809 hoc 105.51694 hcoh1 122.24696 hcoh2 -118.84663 clcxo 180.7683 hoch -61.35258 ch1 1.08128 ch2 1.08124 ch3 1.07878 ho 0.95885 hco1 108.35334 hco2 108.35329 hco3 103.97323 CO 1.49209 Constants: CCl 2.4 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! clcx 89.5581 estimate D2E/DX2 ! ! hoc 105.5169 estimate D2E/DX2 ! ! hcoh1 122.247 estimate D2E/DX2 ! ! hcoh2 -118.8466 estimate D2E/DX2 ! ! clcxo 180.7683 estimate D2E/DX2 ! ! hoch -61.3526 estimate D2E/DX2 ! ! ch1 1.0813 estimate D2E/DX2 ! ! ch2 1.0812 estimate D2E/DX2 ! ! ch3 1.0788 estimate D2E/DX2 ! ! ho 0.9589 estimate D2E/DX2 ! ! hco1 108.3533 estimate D2E/DX2 ! ! hco2 108.3533 estimate D2E/DX2 ! ! hco3 103.9732 estimate D2E/DX2 ! ! CO 1.4921 estimate D2E/DX2 ! ! CCl 2.4 Frozen ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.492092( 1) 3 3 H 1 1.081278( 2) 2 108.353( 8) 4 4 H 1 1.081238( 3) 2 108.353( 9) 3 122.247( 14) 0 5 5 H 1 1.078783( 4) 2 103.973( 10) 3 -118.847( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.400000( 6) 6 89.558( 12) 2 180.768( 17) 0 8 7 H 2 0.958851( 7) 1 105.517( 13) 3 -61.353( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.492092 3 1 1.026276 0.000000 -0.340469 4 1 -0.547570 -0.867948 -0.340455 5 1 -0.505075 0.916960 -0.260492 6 -1 -1.000000 0.000000 0.000000 7 17 -0.018511 0.032181 -2.399713 8 1 0.442936 -0.810805 1.748607 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.492092 0.000000 3 H 1.081278 2.100363 0.000000 4 H 1.081238 2.100333 1.797311 0.000000 5 H 1.078783 2.041438 1.786687 1.787203 0.000000 6 X 1.000000 1.796201 2.054681 1.036309 1.074068 7 Cl 2.400000 3.891982 2.309351 2.308826 2.365554 8 H 1.977681 0.958851 2.315584 2.312693 2.814316 6 7 8 6 X 0.000000 7 Cl 2.592871 0.000000 8 H 2.407716 4.258182 0.000000 Interatomic angles: O2-C1-H3=108.3533 O2-C1-H4=108.3533 H3-C1-H4=112.4279 O2-C1-H5=103.9732 H3-C1-H5=111.6134 H4-C1-H5=111.6653 O2-C1-X6= 90. H3-C1-X6=161.6467 H4-C1-X6= 59.5738 H5-C1-X6= 62.0831 O2-C1-Cl7=179.1137 H3-C1-Cl7= 72.0903 H4-C1-Cl7= 72.0625 H5-C1-Cl7= 75.1406 X6-C1-Cl7= 89.5581 C1-O2-H8=105.5169 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.800751 0.034444 0.000163 2 8 -2.291954 0.085955 -0.000239 3 1 -0.477679 -0.468045 0.901436 4 1 -0.477524 -0.477178 -0.895852 5 1 -0.504273 1.071677 -0.004545 6 17 1.598813 -0.011307 -0.000047 7 1 -2.580211 -0.828541 0.000696 ---------------------------------------------------------- Rotational constants (GHZ): 125.2995560 2.6638367 2.6529606 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 94.1858262771 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.446D-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) = -574.604942891 A.U. after 13 cycles Convg = 0.3185D-08 -V/T = 1.9996 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= 37513397 words. Actual scratch disk usage= 37046917 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 = 0.2041291314D-01 E2= -0.7212731169D-01 alpha-beta T2 = 0.1196926354D+00 E2= -0.4612823344D+00 beta-beta T2 = 0.2041291314D-01 E2= -0.7212731169D-01 ANorm= 0.1077273624D+01 E2 = -0.6055369578D+00 EUMP2 = -0.57521047984907D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 2.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000349874 -0.000457841 0.050788211 2 8 -0.000034596 0.000027637 0.003734907 3 1 0.000183951 -0.000217707 0.003111865 4 1 0.000037015 -0.000238729 0.003099870 5 1 -0.000017421 -0.000059510 0.002779807 6 17 -0.000570676 0.001007580 -0.063666125 7 1 0.000051853 -0.000061429 0.000151465 ------------------------------------------------------------------- Cartesian Forces: Max 0.063666125 RMS 0.017829397 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.003886( 1) 3 H 1 -0.000805( 2) 2 -0.006153( 8) 4 H 1 -0.000803( 3) 2 -0.006129( 9) 3 -0.000308( 14) 0 5 H 1 -0.000714( 4) 2 -0.005478( 10) 3 -0.000087( 15) 0 X 1 0.000000( 5) 2 -0.000361( 11) 3 0.000001( 16) 0 6 Cl 1 0.063676( 6) 6 -0.000361( 12) 2 0.000697( 17) 0 7 H 2 0.000116( 7) 1 0.000226( 13) 3 0.000028( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.063676420 RMS 0.015235084 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.50632 -20.38532 -11.08885 -10.23443 -7.70141 Alpha occ. eigenvalues -- -7.70095 -7.70095 -1.17265 -0.79365 -0.71732 Alpha occ. eigenvalues -- -0.50940 -0.44509 -0.40913 -0.34629 -0.29164 Alpha occ. eigenvalues -- -0.16473 -0.16334 -0.15257 Alpha virt. eigenvalues -- 0.19742 0.24106 0.24396 0.24588 0.29380 Alpha virt. eigenvalues -- 0.30506 0.30688 0.39211 0.40246 0.43363 Alpha virt. eigenvalues -- 0.44381 0.45540 0.46876 0.47021 0.48481 Alpha virt. eigenvalues -- 0.55296 0.61746 0.69845 0.72265 0.79855 Alpha virt. eigenvalues -- 0.84228 0.84384 0.87052 0.98557 0.98882 Alpha virt. eigenvalues -- 1.02998 1.07789 1.21268 1.34880 1.39103 Alpha virt. eigenvalues -- 1.43203 1.45795 1.45801 1.46027 1.46678 Alpha virt. eigenvalues -- 1.49344 1.57826 1.63407 1.73825 1.78454 Alpha virt. eigenvalues -- 1.85758 1.88115 1.95940 1.96858 2.00923 Alpha virt. eigenvalues -- 2.14218 2.17367 2.27538 2.50665 2.53634 Alpha virt. eigenvalues -- 2.59496 2.65913 2.87632 2.88562 2.91992 Alpha virt. eigenvalues -- 2.93684 3.00376 3.02888 3.06115 3.08550 Alpha virt. eigenvalues -- 3.20674 3.41943 3.51732 3.60221 3.72044 Alpha virt. eigenvalues -- 3.79231 4.33323 4.38738 4.47406 4.57119 Alpha virt. eigenvalues -- 5.73082 6.05901 6.31248 10.66750 25.25868 Alpha virt. eigenvalues -- 26.98019 26.98071 27.25355 51.76975 219.52178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.962044 -0.012394 0.477595 0.477721 0.476138 -0.095992 2 O -0.012394 8.425947 -0.067890 -0.067944 -0.082734 0.070061 3 H 0.477595 -0.067890 0.598356 -0.028561 -0.016787 -0.094170 4 H 0.477721 -0.067944 -0.028561 0.598448 -0.016672 -0.094302 5 H 0.476138 -0.082734 -0.016787 -0.016672 0.561025 -0.084383 6 Cl -0.095992 0.070061 -0.094170 -0.094302 -0.084383 18.152041 7 H -0.008192 0.249424 -0.006322 -0.006327 0.012117 -0.001742 7 1 C -0.008192 2 O 0.249424 3 H -0.006322 4 H -0.006327 5 H 0.012117 6 Cl -0.001742 7 H 0.544854 Total atomic charges: 1 1 C -0.276920 2 O -0.514471 3 H 0.137780 4 H 0.137639 5 H 0.151297 6 Cl -0.851513 7 H 0.216189 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.149795 2 O -0.298282 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.851513 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 442.7423 Charge= -1.0000 electrons Dipole moment (Debye): X= -4.9173 Y= -1.5212 Z= 0.0023 Tot= 5.1473 Quadrupole moment (Debye-Ang): XX= -52.8859 YY= -28.6630 ZZ= -30.4634 XY= 4.8000 XZ= -0.0053 YZ= -0.0006 Octapole moment (Debye-Ang**2): XXX= -21.8074 YYY= -0.6921 ZZZ= 0.0117 XYY= -9.8888 XXY= -12.7222 XXZ= 0.0153 XZZ= -5.3253 YZZ= -0.9084 YYZ= -0.0096 XYZ= 0.0037 Hexadecapole moment (Debye-Ang**3): XXXX= -623.2023 YYYY= -44.9017 ZZZZ= -45.0503 XXXY= 36.7460 XXXZ= -0.0376 YYYX= 5.2436 YYYZ= -0.0023 ZZZX= -0.0044 ZZZY= 0.0005 XXYY= -90.5641 XXZZ= -101.8421 YYZZ= -15.3069 XXYZ= -0.0098 YYXZ= 0.0000 ZZXY= 1.2093 N-N= 9.418582627711D+01 E-N=-1.563455049749D+03 KE= 5.748415965986D+02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 15.24517 hoc 0.00000 0.16000 hcoh1 -0.03883 0.00000 0.27766 hcoh2 0.03931 0.00000 -0.12158 0.29039 clcxo 8.44843 0.00000 0.02142 0.02158 5.41409 hoch 0.26539 0.00000 0.00474 0.00474 0.15263 ch1 0.00000 0.00000 0.00000 0.00000 0.00000 ch2 0.00000 0.00000 0.00000 0.00000 0.00000 ch3 0.00000 0.00000 0.00000 0.00000 0.00000 ho 0.00000 0.00000 0.00000 0.00000 0.00000 hco1 0.16007 0.00000 -0.06486 0.05603 -0.00133 hco2 -0.08427 0.00000 -0.00713 -0.05608 -0.13609 hco3 -0.07721 0.00000 0.06218 -0.00007 0.14024 CO 0.00000 0.00000 0.00000 0.00000 0.00000 CCl 0.00000 0.00000 0.00000 0.00000 0.00000 hoch ch1 ch2 ch3 ho hoch 0.01894 ch1 0.00000 0.35840 ch2 0.00000 0.00000 0.35845 ch3 0.00000 0.00000 0.00000 0.36142 ho 0.00000 0.00000 0.00000 0.00000 0.55721 hco1 0.00000 0.00000 0.00000 0.00000 0.00000 hco2 0.00000 0.00000 0.00000 0.00000 0.00000 hco3 0.00000 0.00000 0.00000 0.00000 0.00000 CO 0.00000 0.00000 0.00000 0.00000 0.00000 CCl 0.00000 0.00000 0.00000 0.00000 0.00000 hco1 hco2 hco3 CO CCl hco1 0.38929 hco2 0.04291 0.38935 hco3 0.03247 0.03253 0.38775 CO 0.00000 0.00000 0.00000 0.33221 CCl 0.00000 0.00000 0.00000 0.00000 0.06337 Eigenvalues --- 0.01392 0.14134 0.16000 0.23691 0.29661 Eigenvalues --- 0.33221 0.35840 0.35845 0.36142 0.45797 Eigenvalues --- 0.46402 0.55721 0.69108 20.110781000.00000 RFO step: Lambda=-2.81776892D-04. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.56308 -0.00036 0.00000 -0.00069 -0.00069 1.56240 hoc 1.84162 0.00023 0.00000 0.00141 0.00141 1.84303 hcoh1 2.13361 -0.00031 0.00000 -0.00276 -0.00276 2.13085 hcoh2 -2.07426 -0.00009 0.00000 -0.00150 -0.00150 -2.07577 clcxo 3.15500 0.00070 0.00000 0.00110 0.00110 3.15610 hoch -1.07080 0.00003 0.00000 0.00327 0.00327 -1.06753 ch1 2.04332 -0.00081 0.00000 -0.00225 -0.00225 2.04107 ch2 2.04324 -0.00080 0.00000 -0.00224 -0.00224 2.04101 ch3 2.03860 -0.00071 0.00000 -0.00197 -0.00197 2.03663 ho 1.81197 0.00012 0.00000 0.00021 0.00021 1.81218 hco1 1.89112 -0.00615 0.00000 -0.01329 -0.01329 1.87783 hco2 1.89112 -0.00613 0.00000 -0.01330 -0.01330 1.87782 hco3 1.81468 -0.00548 0.00000 -0.01198 -0.01198 1.80269 CO 2.81965 0.00389 0.00000 0.01169 0.01169 2.83133 CCl 4.53534 0.06368 0.00000 0.00000 0.00000 4.53534 Item Value Threshold Converged? Maximum Force 0.006153 0.000450 NO RMS Force 0.002966 0.000300 NO Maximum Displacement 0.013298 0.001800 NO RMS Displacement 0.006693 0.001200 NO Predicted change in Energy=-1.407938D-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 1.498278( 1) 3 3 H 1 1.080090( 2) 2 107.592( 8) 4 4 H 1 1.080054( 3) 2 107.591( 9) 3 122.089( 14) 0 5 5 H 1 1.077739( 4) 2 103.287( 10) 3 -118.933( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.400000( 6) 6 89.519( 12) 2 180.831( 17) 0 8 7 H 2 0.958962( 7) 1 105.598( 13) 3 -61.165( 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 1.498278 3 1 1.029578 0.000000 -0.326441 4 1 -0.546927 -0.872259 -0.326421 5 1 -0.507435 0.917976 -0.247691 6 -1 -1.000000 0.000000 0.000000 7 17 -0.020161 0.034819 -2.399663 8 1 0.445465 -0.809125 1.756126 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.498278 0.000000 3 H 1.080090 2.095145 0.000000 4 H 1.080054 2.095111 1.801722 0.000000 5 H 1.077739 2.036805 1.792007 1.792400 0.000000 6 X 1.000000 1.801343 2.055663 1.035694 1.070817 7 Cl 2.400000 3.898148 2.324093 2.323489 2.376633 8 H 1.984213 0.958962 2.309320 2.307776 2.811793 6 7 8 6 X 0.000000 7 Cl 2.592234 0.000000 8 H 2.414132 4.266103 0.000000 Interatomic angles: O2-C1-H3=107.5919 O2-C1-H4=107.5914 H3-C1-H4=113.0393 O2-C1-H5=103.2867 H3-C1-H5=112.2936 H4-C1-H5=112.334 O2-C1-X6= 90. H3-C1-X6=162.4081 H4-C1-X6= 59.5764 H5-C1-X6= 61.9116 O2-C1-Cl7=179.0394 H3-C1-Cl7= 72.8913 H4-C1-Cl7= 72.8592 H5-C1-Cl7= 75.7529 X6-C1-Cl7= 89.5187 C1-O2-H8=105.5978 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.797952 0.033627 0.000186 2 8 -2.295291 0.086650 -0.000231 3 1 -0.489511 -0.473394 0.902621 4 1 -0.489219 -0.478718 -0.899093 5 1 -0.513296 1.073090 -0.002427 6 17 1.601631 -0.011097 -0.000050 7 1 -2.585666 -0.827293 0.000483 ---------------------------------------------------------- Rotational constants (GHZ): 124.7900130 2.6558787 2.6450609 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 94.0324358956 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.429D-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) = -574.605209778 A.U. after 9 cycles Convg = 0.8555D-08 -V/T = 1.9996 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= 37513397 words. Actual scratch disk usage= 37046931 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 = 0.2041909415D-01 E2= -0.7209351397D-01 alpha-beta T2 = 0.1197791563D+00 E2= -0.4612990078D+00 beta-beta T2 = 0.2041909415D-01 E2= -0.7209351397D-01 ANorm= 0.1077319518D+01 E2 = -0.6054860357D+00 EUMP2 = -0.57521069581338D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 2.90D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000589264 -0.000934129 0.054468823 2 8 -0.000111641 0.000193233 0.003340766 3 1 0.000278643 -0.000065439 0.001421439 4 1 -0.000127761 -0.000248335 0.001417073 5 1 -0.000095384 0.000101472 0.001307415 6 17 -0.000576069 0.001014759 -0.061935732 7 1 0.000042949 -0.000061561 -0.000019784 ------------------------------------------------------------------- Cartesian Forces: Max 0.061935732 RMS 0.018024590 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.003321( 1) 3 H 1 -0.000164( 2) 2 -0.002937( 8) 4 H 1 -0.000163( 3) 2 -0.002929( 9) 3 -0.000046( 14) 0 5 H 1 -0.000169( 4) 2 -0.002655( 10) 3 -0.000068( 15) 0 X 1 0.000000( 5) 2 -0.000253( 11) 3 0.000001( 16) 0 6 Cl 1 0.061947( 6) 6 -0.000253( 12) 2 0.000526( 17) 0 7 H 2 0.000067( 7) 1 -0.000071( 13) 3 0.000014( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.061946590 RMS 0.014668873 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= 1.53D+00 RLast= 2.59D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 15.24492 hoc 0.00023 0.16015 hcoh1 -0.03937 -0.00010 0.27748 hcoh2 0.03900 -0.00001 -0.12177 0.29024 clcxo 8.44891 -0.00049 0.02254 0.02222 5.41322 hoch 0.26601 0.00016 0.00487 0.00492 0.15134 ch1 -0.00051 0.00005 -0.00041 -0.00030 0.00101 ch2 -0.00050 0.00005 -0.00041 -0.00029 0.00101 ch3 -0.00046 0.00007 -0.00041 -0.00029 0.00091 ho 0.00007 -0.00006 0.00014 0.00008 -0.00014 hco1 0.15607 0.00238 -0.07134 0.05207 0.00627 hco2 -0.08827 0.00237 -0.01359 -0.06002 -0.12849 hco3 -0.08082 0.00215 0.05633 -0.00364 0.14710 CO 0.00389 -0.00287 0.00722 0.00430 -0.00729 CCl -0.00089 0.00182 -0.00356 -0.00194 0.00142 hoch ch1 ch2 ch3 ho hoch 0.01888 ch1 0.00042 0.35786 ch2 0.00042 -0.00054 0.35791 ch3 0.00043 -0.00052 -0.00052 0.36092 ho -0.00016 0.00014 0.00014 0.00012 0.55719 hco1 0.00728 -0.00652 -0.00649 -0.00597 0.00111 hco2 0.00726 -0.00650 -0.00648 -0.00596 0.00111 hco3 0.00658 -0.00589 -0.00587 -0.00540 0.00101 CO -0.00820 0.00696 0.00694 0.00634 -0.00109 CCl 0.00422 -0.00289 -0.00288 -0.00254 0.00027 hco1 hco2 hco3 CO CCl hco1 0.33127 hco2 -0.01504 0.33146 hco3 -0.01991 -0.01979 0.34047 CO 0.05833 0.05827 0.05264 0.27450 CCl -0.01711 -0.01712 -0.01542 0.01505 0.06337 Eigenvalues --- 0.01243 0.13597 0.15953 0.18977 0.23765 Eigenvalues --- 0.29712 0.35820 0.35843 0.36124 0.38645 Eigenvalues --- 0.46126 0.55721 0.69043 20.110781000.00000 RFO step: Lambda=-3.12216087D-05. Quartic linear search produced a step of 1.17511. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.56240 -0.00025 -0.00081 -0.00059 -0.00140 1.56099 hoc 1.84303 -0.00007 0.00166 -0.00243 -0.00077 1.84226 hcoh1 2.13085 -0.00005 -0.00325 0.00070 -0.00254 2.12830 hcoh2 -2.07577 -0.00007 -0.00177 -0.00014 -0.00191 -2.07767 clcxo 3.15610 0.00053 0.00129 0.00087 0.00216 3.15826 hoch -1.06753 0.00001 0.00385 0.00548 0.00933 -1.05820 ch1 2.04107 -0.00016 -0.00264 0.00145 -0.00119 2.03989 ch2 2.04101 -0.00016 -0.00263 0.00145 -0.00118 2.03983 ch3 2.03663 -0.00017 -0.00232 0.00113 -0.00119 2.03544 ho 1.81218 0.00007 0.00025 0.00003 0.00028 1.81245 hco1 1.87783 -0.00294 -0.01562 0.00107 -0.01455 1.86329 hco2 1.87782 -0.00293 -0.01563 0.00080 -0.01483 1.86300 hco3 1.80269 -0.00265 -0.01408 -0.00027 -0.01435 1.78834 CO 2.83133 0.00332 0.01374 0.00961 0.02334 2.85468 CCl 4.53534 0.06195 0.00000 0.00000 0.00000 4.53534 Item Value Threshold Converged? Maximum Force 0.003321 0.000450 NO RMS Force 0.001597 0.000300 NO Maximum Displacement 0.023344 0.001800 NO RMS Displacement 0.009277 0.001200 NO Predicted change in Energy=-1.061617D-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 1.510631( 1) 3 3 H 1 1.079463( 2) 2 106.758( 8) 4 4 H 1 1.079430( 3) 2 106.742( 9) 3 121.943( 14) 0 5 5 H 1 1.077109( 4) 2 102.464( 10) 3 -119.042( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.400000( 6) 6 89.438( 12) 2 180.955( 17) 0 8 7 H 2 0.959109( 7) 1 105.554( 13) 3 -60.631( 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 1.510631 3 1 1.033617 0.000000 -0.311249 4 1 -0.546890 -0.877152 -0.310942 5 1 -0.510559 0.919483 -0.232477 6 -1 -1.000000 0.000000 0.000000 7 17 -0.023526 0.040006 -2.399551 8 1 0.453159 -0.805232 1.767805 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.510631 0.000000 3 H 1.079463 2.094662 0.000000 4 H 1.079430 2.094424 1.807594 0.000000 5 H 1.077109 2.035815 1.798925 1.798714 0.000000 6 X 1.000000 1.811631 2.057297 1.035079 1.067261 7 Cl 2.400000 3.910458 2.340973 2.340380 2.388910 8 H 1.994715 0.959109 2.303866 2.307912 2.811498 6 7 8 6 X 0.000000 7 Cl 2.590936 0.000000 8 H 2.425944 4.278845 0.000000 Interatomic angles: O2-C1-H3=106.7584 O2-C1-H4=106.7419 H3-C1-H4=113.7077 O2-C1-H5=102.4645 H3-C1-H5=113.0568 H4-C1-H5=113.0391 O2-C1-X6= 90. H3-C1-X6=163.2416 H4-C1-X6= 59.5593 H5-C1-X6= 61.7052 O2-C1-Cl7=178.892 H3-C1-Cl7= 73.8056 H4-C1-Cl7= 73.7739 H5-C1-Cl7= 76.4278 X6-C1-Cl7= 89.4383 C1-O2-H8=105.5535 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.793482 0.031916 -0.000236 2 8 2.303074 0.087927 0.000132 3 1 0.501470 -0.486430 -0.900950 4 1 0.500922 -0.475243 0.906609 5 1 0.522171 1.074276 -0.006579 6 17 -1.606140 -0.010684 0.000049 7 1 2.594331 -0.825889 0.000437 ---------------------------------------------------------- Rotational constants (GHZ): 124.1206227 2.6409714 2.6302679 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 93.7496917780 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.408D-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) = -574.605188279 A.U. after 13 cycles Convg = 0.8218D-08 -V/T = 1.9996 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= 37513397 words. Actual scratch disk usage= 37046959 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 = 0.2045428849D-01 E2= -0.7207199366D-01 alpha-beta T2 = 0.1200563253D+00 E2= -0.4614708170D+00 beta-beta T2 = 0.2045428849D-01 E2= -0.7207199366D-01 ANorm= 0.1077480813D+01 E2 = -0.6056148043D+00 EUMP2 = -0.57521080308321D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 2.21D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000729683 -0.001405402 0.059220820 2 8 -0.000116741 0.000327974 0.000708025 3 1 -0.000010909 0.000105208 0.000002950 4 1 -0.000056583 0.000038837 0.000002605 5 1 0.000012257 0.000005438 -0.000030971 6 17 -0.000599111 0.001052351 -0.059747827 7 1 0.000041403 -0.000124407 -0.000155603 ------------------------------------------------------------------- Cartesian Forces: Max 0.059747827 RMS 0.018363477 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000552( 1) 3 H 1 -0.000011( 2) 2 0.000001( 8) 4 H 1 -0.000004( 3) 2 -0.000003( 9) 3 0.000134( 14) 0 5 H 1 0.000006( 4) 2 0.000062( 10) 3 0.000027( 15) 0 X 1 0.000000( 5) 2 -0.000060( 11) 3 0.000001( 16) 0 6 Cl 1 0.059760( 6) 6 -0.000060( 12) 2 0.000255( 17) 0 7 H 2 0.000082( 7) 1 -0.000334( 13) 3 -0.000044( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.059760069 RMS 0.014086610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 1.01D+00 RLast= 3.59D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 15.24475 hoc -0.00017 0.16008 hcoh1 -0.03921 -0.00095 0.27904 hcoh2 0.03901 -0.00060 -0.12093 0.29066 clcxo 8.44933 0.00014 0.02265 0.02245 5.41231 hoch 0.26617 0.00264 0.00187 0.00349 0.15005 ch1 -0.00047 -0.00045 0.00038 0.00011 0.00116 ch2 -0.00046 -0.00045 0.00039 0.00012 0.00115 ch3 -0.00043 -0.00040 0.00031 0.00008 0.00107 ho 0.00015 0.00004 0.00020 0.00015 -0.00030 hco1 0.15508 -0.00230 -0.06709 0.05380 0.00976 hco2 -0.08926 -0.00238 -0.00928 -0.05826 -0.12496 hco3 -0.08173 -0.00234 0.06048 -0.00193 0.15039 CO 0.00595 0.00374 0.00290 0.00298 -0.01324 CCl -0.00169 0.00183 -0.00540 -0.00317 0.00266 hoch ch1 ch2 ch3 ho hoch 0.02344 ch1 -0.00096 0.35825 ch2 -0.00099 -0.00014 0.35832 ch3 -0.00081 -0.00016 -0.00016 0.36124 ho -0.00049 0.00018 0.00018 0.00017 0.55716 hco1 0.00270 -0.00473 -0.00465 -0.00442 0.00186 hco2 0.00260 -0.00469 -0.00461 -0.00439 0.00186 hco3 0.00194 -0.00413 -0.00406 -0.00386 0.00171 CO -0.00630 0.00543 0.00532 0.00506 -0.00230 CCl 0.00921 -0.00399 -0.00398 -0.00357 0.00045 hco1 hco2 hco3 CO CCl hco1 0.33163 hco2 -0.01464 0.33191 hco3 -0.01910 -0.01893 0.34170 CO 0.06604 0.06604 0.05940 0.25226 CCl -0.02699 -0.02713 -0.02488 0.02844 0.06337 Eigenvalues --- 0.01813 0.13907 0.15679 0.16628 0.23760 Eigenvalues --- 0.29697 0.35842 0.35854 0.36139 0.39013 Eigenvalues --- 0.46126 0.55721 0.69018 20.110781000.00000 RFO step: Lambda=-1.78184740D-06. Quartic linear search produced a step of 0.06547. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.56099 -0.00006 -0.00009 -0.00020 -0.00029 1.56070 hoc 1.84226 -0.00033 -0.00005 -0.00217 -0.00222 1.84004 hcoh1 2.12830 0.00013 -0.00017 0.00075 0.00058 2.12889 hcoh2 -2.07767 0.00003 -0.00012 0.00044 0.00031 -2.07736 clcxo 3.15826 0.00025 0.00014 0.00041 0.00056 3.15882 hoch -1.05820 -0.00004 0.00061 -0.00199 -0.00138 -1.05958 ch1 2.03989 -0.00001 -0.00008 -0.00002 -0.00009 2.03979 ch2 2.03983 0.00000 -0.00008 0.00001 -0.00007 2.03975 ch3 2.03544 0.00001 -0.00008 0.00004 -0.00004 2.03540 ho 1.81245 0.00008 0.00002 0.00015 0.00017 1.81262 hco1 1.86329 0.00000 -0.00095 0.00053 -0.00042 1.86287 hco2 1.86300 0.00000 -0.00097 0.00055 -0.00042 1.86258 hco3 1.78834 0.00006 -0.00094 0.00018 -0.00076 1.78758 CO 2.85468 0.00055 0.00153 0.00117 0.00270 2.85738 CCl 4.53534 0.05976 0.00000 0.00000 0.00000 4.53534 Item Value Threshold Converged? Maximum Force 0.000552 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.002697 0.001800 NO RMS Displacement 0.001029 0.001200 YES Predicted change in Energy=-1.302655D-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 1.512058( 1) 3 3 H 1 1.079413( 2) 2 106.734( 8) 4 4 H 1 1.079392( 3) 2 106.718( 9) 3 121.976( 14) 0 5 5 H 1 1.077087( 4) 2 102.421( 10) 3 -119.024( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.400000( 6) 6 89.422( 12) 2 180.987( 17) 0 8 7 H 2 0.959197( 7) 1 105.426( 13) 3 -60.709( 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 1.512058 3 1 1.033699 0.000000 -0.310801 4 1 -0.547449 -0.876913 -0.310500 5 1 -0.510346 0.919777 -0.231676 6 -1 -1.000000 0.000000 0.000000 7 17 -0.024225 0.041341 -2.399522 8 1 0.452370 -0.806424 1.767206 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.512058 0.000000 3 H 1.079413 2.095555 0.000000 4 H 1.079392 2.095327 1.808039 0.000000 5 H 1.077087 2.036431 1.798980 1.798801 0.000000 6 X 1.000000 1.812821 2.057311 1.034499 1.067438 7 Cl 2.400000 3.911873 2.341723 2.341146 2.389042 8 H 1.994486 0.959197 2.303557 2.306831 2.811071 6 7 8 6 X 0.000000 7 Cl 2.590666 0.000000 8 H 2.425431 4.278722 0.000000 Interatomic angles: O2-C1-H3=106.7344 O2-C1-H4=106.7181 H3-C1-H4=113.758 O2-C1-H5=102.4211 H3-C1-H5=113.0679 H4-C1-H5=113.0523 O2-C1-X6= 90. H3-C1-X6=163.2656 H4-C1-X6= 59.5237 H5-C1-X6= 61.7174 O2-C1-Cl7=178.856 H3-C1-Cl7= 73.8465 H4-C1-Cl7= 73.8156 H5-C1-Cl7= 76.4353 X6-C1-Cl7= 89.4217 C1-O2-H8=105.4264 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.793124 0.031503 -0.000241 2 8 2.304119 0.088195 0.000139 3 1 0.501736 -0.485683 -0.901763 4 1 0.501242 -0.476592 0.906253 5 1 0.522175 1.073941 -0.005391 6 17 -1.606506 -0.010589 0.000051 7 1 2.593755 -0.826228 0.000378 ---------------------------------------------------------- Rotational constants (GHZ): 124.0734877 2.6394576 2.6287674 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 93.7223090286 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.407D-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) = -574.605144935 A.U. after 8 cycles Convg = 0.4007D-08 -V/T = 1.9996 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= 37513397 words. Actual scratch disk usage= 37046959 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 = 0.2046065421D-01 E2= -0.7207521033D-01 alpha-beta T2 = 0.1200980393D+00 E2= -0.4615092691D+00 beta-beta T2 = 0.2046065421D-01 E2= -0.7207521033D-01 ANorm= 0.1077506078D+01 E2 = -0.6056596898D+00 EUMP2 = -0.57521080462444D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 2.68D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000623471 -0.001217908 0.059553616 2 8 0.000000583 0.000106175 0.000137788 3 1 0.000002717 0.000069055 0.000006194 4 1 -0.000033477 0.000017835 0.000005997 5 1 0.000012247 0.000002624 -0.000055652 6 17 -0.000606579 0.001065870 -0.059623673 7 1 0.000001039 -0.000043651 -0.000024271 ------------------------------------------------------------------- Cartesian Forces: Max 0.059623673 RMS 0.018393883 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000114( 1) 3 H 1 0.000001( 2) 2 -0.000014( 8) 4 H 1 0.000001( 3) 2 -0.000013( 9) 3 0.000074( 14) 0 5 H 1 0.000008( 4) 2 0.000112( 10) 3 0.000024( 15) 0 X 1 0.000000( 5) 2 -0.000021( 11) 3 0.000001( 16) 0 6 Cl 1 0.059636( 6) 6 -0.000021( 12) 2 0.000175( 17) 0 7 H 2 0.000031( 7) 1 -0.000061( 13) 3 -0.000036( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.059636271 RMS 0.014056541 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= 1.18D+00 RLast= 3.99D-03 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 15.24431 hoc -0.00235 0.15100 hcoh1 -0.03805 0.00538 0.27679 hcoh2 0.03946 0.00163 -0.12184 0.29032 clcxo 8.45151 0.01366 0.01827 0.02046 5.40568 hoch 0.26496 -0.00226 0.00487 0.00449 0.15740 ch1 -0.00050 -0.00059 0.00082 0.00029 0.00177 ch2 -0.00048 -0.00054 0.00077 0.00028 0.00163 ch3 -0.00036 0.00008 0.00047 0.00014 0.00125 ho 0.00059 0.00258 -0.00073 -0.00025 -0.00184 hco1 0.15446 -0.00489 -0.06434 0.05485 0.01406 hco2 -0.08988 -0.00495 -0.00652 -0.05722 -0.12066 hco3 -0.08135 0.00306 0.06192 -0.00173 0.15419 CO 0.00938 0.01890 -0.00750 -0.00084 -0.03305 CCl -0.00201 0.00085 -0.00560 -0.00334 0.00322 hoch ch1 ch2 ch3 ho hoch 0.02133 ch1 -0.00137 0.35839 ch2 -0.00137 -0.00001 0.35845 ch3 -0.00082 -0.00002 -0.00002 0.36137 ho 0.00088 0.00029 0.00026 0.00018 0.55682 hco1 0.00027 -0.00418 -0.00408 -0.00378 0.00265 hco2 0.00018 -0.00413 -0.00403 -0.00373 0.00266 hco3 0.00392 -0.00311 -0.00311 -0.00288 0.00216 CO 0.00281 0.00507 0.00486 0.00389 -0.00610 CCl 0.00980 -0.00432 -0.00430 -0.00386 0.00057 hco1 hco2 hco3 CO CCl hco1 0.33226 hco2 -0.01398 0.33260 hco3 -0.01592 -0.01572 0.34999 CO 0.06932 0.06928 0.05187 0.22802 CCl -0.02965 -0.02982 -0.02758 0.03294 0.06337 Eigenvalues --- 0.01611 0.12785 0.14123 0.16699 0.23767 Eigenvalues --- 0.29677 0.35842 0.35853 0.36129 0.38646 Eigenvalues --- 0.46125 0.55697 0.68701 20.110771000.00000 RFO step: Lambda=-1.60145900D-07. Quartic linear search produced a step of 0.29762. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.56070 -0.00002 -0.00009 -0.00005 -0.00013 1.56057 hoc 1.84004 -0.00006 -0.00066 0.00009 -0.00058 1.83946 hcoh1 2.12889 0.00007 0.00017 0.00027 0.00044 2.12933 hcoh2 -2.07736 0.00002 0.00009 0.00024 0.00033 -2.07703 clcxo 3.15882 0.00018 0.00017 0.00016 0.00033 3.15915 hoch -1.05958 -0.00004 -0.00041 -0.00229 -0.00270 -1.06228 ch1 2.03979 0.00000 -0.00003 0.00001 -0.00002 2.03977 ch2 2.03975 0.00000 -0.00002 0.00000 -0.00002 2.03973 ch3 2.03540 0.00001 -0.00001 0.00002 0.00001 2.03541 ho 1.81262 0.00003 0.00005 0.00003 0.00008 1.81270 hco1 1.86287 -0.00001 -0.00012 0.00002 -0.00011 1.86276 hco2 1.86258 -0.00001 -0.00012 0.00008 -0.00004 1.86254 hco3 1.78758 0.00011 -0.00023 0.00028 0.00006 1.78764 CO 2.85738 0.00011 0.00080 -0.00011 0.00069 2.85806 CCl 4.53534 0.05964 0.00000 0.00000 0.00000 4.53534 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.002701 0.001800 NO RMS Displacement 0.000755 0.001200 YES Predicted change in Energy=-1.655642D-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 1.512423( 1) 3 3 H 1 1.079402( 2) 2 106.728( 8) 4 4 H 1 1.079381( 3) 2 106.716( 9) 3 122.001( 14) 0 5 5 H 1 1.077093( 4) 2 102.424( 10) 3 -119.005( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.400000( 6) 6 89.414( 12) 2 181.006( 17) 0 8 7 H 2 0.959239( 7) 1 105.393( 13) 3 -60.864( 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 1.512423 3 1 1.033722 0.000000 -0.310688 4 1 -0.547837 -0.876673 -0.310455 5 1 -0.510040 0.919938 -0.231736 6 -1 -1.000000 0.000000 0.000000 7 17 -0.024548 0.042124 -2.399505 8 1 0.450281 -0.807806 1.767049 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.512423 0.000000 3 H 1.079402 2.095784 0.000000 4 H 1.079381 2.095606 1.808282 0.000000 5 H 1.077093 2.036791 1.798811 1.798733 0.000000 6 X 1.000000 1.813125 2.057317 1.034113 1.067731 7 Cl 2.400000 3.912231 2.341979 2.341399 2.388615 8 H 1.994434 0.959239 2.304332 2.305863 2.811132 6 7 8 6 X 0.000000 7 Cl 2.590541 0.000000 8 H 2.424527 4.278787 0.000000 Interatomic angles: O2-C1-H3=106.7283 O2-C1-H4=106.7157 H3-C1-H4=113.7834 O2-C1-H5=102.4243 H3-C1-H5=113.052 H4-C1-H5=113.0461 O2-C1-X6= 90. H3-C1-X6=163.2717 H4-C1-X6= 59.4994 H5-C1-X6= 61.7361 O2-C1-Cl7=178.836 H3-C1-Cl7= 73.8604 H4-C1-Cl7= 73.8293 H5-C1-Cl7= 76.4119 X6-C1-Cl7= 89.4139 C1-O2-H8=105.3935 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.793043 0.031276 -0.000242 2 8 2.304388 0.088343 0.000160 3 1 0.501806 -0.483350 -0.903264 4 1 0.501397 -0.479135 0.905013 5 1 0.521784 1.073650 -0.002668 6 17 -1.606593 -0.010550 0.000053 7 1 2.593729 -0.826218 0.000198 ---------------------------------------------------------- Rotational constants (GHZ): 124.0685970 2.6390702 2.6283931 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 93.7154377848 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.406D-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) = -574.605132505 A.U. after 8 cycles Convg = 0.4614D-08 -V/T = 1.9996 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= 37513397 words. Actual scratch disk usage= 37046959 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 = 0.2046239708D-01 E2= -0.7207625338D-01 alpha-beta T2 = 0.1201092679D+00 E2= -0.4615198195D+00 beta-beta T2 = 0.2046239708D-01 E2= -0.7207625338D-01 ANorm= 0.1077512906D+01 E2 = -0.6056723263D+00 EUMP2 = -0.57521080483147D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.23D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000601751 -0.001132856 0.059623551 2 8 0.000021352 0.000032932 -0.000019082 3 1 0.000007056 0.000029081 0.000009093 4 1 -0.000015663 0.000002027 0.000007927 5 1 0.000006628 -0.000002088 -0.000020182 6 17 -0.000610410 0.001072937 -0.059602853 7 1 -0.000010714 -0.000002033 0.000001547 ------------------------------------------------------------------- Cartesian Forces: Max 0.059623551 RMS 0.018401140 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000018( 1) 3 H 1 0.000004( 2) 2 -0.000022( 8) 4 H 1 0.000004( 3) 2 -0.000019( 9) 3 0.000028( 14) 0 5 H 1 -0.000001( 4) 2 0.000042( 10) 3 0.000010( 15) 0 X 1 0.000000( 5) 2 -0.000003( 11) 3 0.000001( 16) 0 6 Cl 1 0.059616( 6) 6 -0.000003( 12) 2 0.000121( 17) 0 7 H 2 -0.000003( 7) 1 0.000004( 13) 3 -0.000018( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.059615628 RMS 0.014051575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 Trust test= 1.25D+00 RLast= 2.92D-03 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 15.24422 hoc -0.00258 0.15225 hcoh1 -0.03738 0.00824 0.27366 hcoh2 0.03974 0.00238 -0.12334 0.28971 clcxo 8.45341 0.02447 0.01145 0.01621 5.39756 hoch 0.26389 -0.00133 0.01221 0.00676 0.18543 ch1 -0.00041 -0.00009 0.00066 0.00018 0.00178 ch2 -0.00039 -0.00006 0.00061 0.00017 0.00158 ch3 -0.00031 0.00040 0.00029 0.00006 0.00097 ho 0.00063 0.00292 -0.00124 -0.00047 -0.00298 hco1 0.15444 -0.00499 -0.06409 0.05523 0.01438 hco2 -0.08985 -0.00492 -0.00650 -0.05693 -0.12099 hco3 -0.08029 0.01010 0.05846 -0.00385 0.15172 CO 0.00920 0.01617 -0.00966 -0.00138 -0.04297 CCl -0.00235 -0.00076 -0.00486 -0.00282 0.00395 hoch ch1 ch2 ch3 ho hoch 0.01848 ch1 -0.00054 0.35844 ch2 -0.00059 0.00004 0.35849 ch3 -0.00054 -0.00001 -0.00001 0.36136 ho 0.00154 0.00019 0.00017 0.00011 0.55678 hco1 -0.00378 -0.00408 -0.00398 -0.00384 0.00229 hco2 -0.00341 -0.00404 -0.00394 -0.00380 0.00227 hco3 0.01708 -0.00297 -0.00301 -0.00310 0.00120 CO 0.00150 0.00429 0.00411 0.00360 -0.00573 CCl 0.00564 -0.00446 -0.00442 -0.00392 0.00075 hco1 hco2 hco3 CO CCl hco1 0.33157 hco2 -0.01453 0.33217 hco3 -0.01702 -0.01705 0.34837 CO 0.06913 0.06892 0.04568 0.23408 CCl -0.03052 -0.03060 -0.02831 0.03560 0.06337 Eigenvalues --- 0.01034 0.13139 0.14214 0.16635 0.23780 Eigenvalues --- 0.29677 0.35839 0.35843 0.36119 0.38342 Eigenvalues --- 0.46120 0.55689 0.68208 20.110751000.00000 RFO step: Lambda=-6.28263722D-08. Quartic linear search produced a step of 0.42976. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.56057 0.00000 -0.00006 -0.00007 -0.00013 1.56044 hoc 1.83946 0.00000 -0.00025 0.00020 -0.00005 1.83941 hcoh1 2.12933 0.00003 0.00019 0.00010 0.00029 2.12961 hcoh2 -2.07703 0.00001 0.00014 0.00009 0.00023 -2.07680 clcxo 3.15915 0.00012 0.00014 0.00018 0.00032 3.15946 hoch -1.06228 -0.00002 -0.00116 -0.00143 -0.00259 -1.06487 ch1 2.03977 0.00000 -0.00001 0.00002 0.00001 2.03978 ch2 2.03973 0.00000 -0.00001 0.00002 0.00001 2.03974 ch3 2.03541 0.00000 0.00000 -0.00001 -0.00001 2.03540 ho 1.81270 0.00000 0.00003 -0.00003 0.00000 1.81270 hco1 1.86276 -0.00002 -0.00005 0.00001 -0.00004 1.86272 hco2 1.86254 -0.00002 -0.00002 0.00005 0.00003 1.86257 hco3 1.78764 0.00004 0.00002 0.00003 0.00006 1.78770 CO 2.85806 -0.00002 0.00030 -0.00030 -0.00001 2.85806 CCl 4.53534 0.05962 0.00000 0.00000 0.00000 4.53534 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.002594 0.001800 NO RMS Displacement 0.000683 0.001200 YES Predicted change in Energy=-5.231323D-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 1.512418( 1) 3 3 H 1 1.079406( 2) 2 106.726( 8) 4 4 H 1 1.079385( 3) 2 106.718( 9) 3 122.018( 14) 0 5 5 H 1 1.077090( 4) 2 102.428( 10) 3 -118.992( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.400000( 6) 6 89.406( 12) 2 181.024( 17) 0 8 7 H 2 0.959241( 7) 1 105.391( 13) 3 -61.013( 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 1.512418 3 1 1.033738 0.000000 -0.310649 4 1 -0.548086 -0.876510 -0.310490 5 1 -0.509816 0.920043 -0.231796 6 -1 -1.000000 0.000000 0.000000 7 17 -0.024861 0.042885 -2.399488 8 1 0.448191 -0.808985 1.766998 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.512418 0.000000 3 H 1.079406 2.095755 0.000000 4 H 1.079385 2.095629 1.808435 0.000000 5 H 1.077090 2.036830 1.798682 1.798683 0.000000 6 X 1.000000 1.813121 2.057327 1.033876 1.067937 7 Cl 2.400000 3.912220 2.342161 2.341573 2.388195 8 H 1.994395 0.959241 2.305198 2.305013 2.811138 6 7 8 6 X 0.000000 7 Cl 2.590421 0.000000 8 H 2.423633 4.278909 0.000000 Interatomic angles: O2-C1-H3=106.7261 O2-C1-H4=106.7176 H3-C1-H4=113.7976 O2-C1-H5=102.4276 H3-C1-H5=113.0395 H4-C1-H5=113.0414 O2-C1-X6= 90. H3-C1-X6=163.2739 H4-C1-X6= 59.4842 H5-C1-X6= 61.7495 O2-C1-Cl7=178.8165 H3-C1-Cl7= 73.8702 H4-C1-Cl7= 73.8387 H5-C1-Cl7= 76.3891 X6-C1-Cl7= 89.4065 C1-O2-H8=105.3905 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.793047 0.031059 0.000246 2 8 -2.304375 0.088477 -0.000180 3 1 -0.501887 -0.481120 0.904687 4 1 -0.501558 -0.481682 -0.903747 5 1 -0.521484 1.073353 -0.000015 6 17 1.606593 -0.010511 -0.000054 7 1 -2.593882 -0.826033 -0.000039 ---------------------------------------------------------- Rotational constants (GHZ): 124.0747150 2.6390684 2.6284016 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 93.7155279668 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.406D-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) = -574.605132155 A.U. after 13 cycles Convg = 0.8193D-08 -V/T = 1.9996 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= 37513397 words. Actual scratch disk usage= 37046959 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 = 0.2046241247D-01 E2= -0.7207631988D-01 alpha-beta T2 = 0.1201093996D+00 E2= -0.4615200973D+00 beta-beta T2 = 0.2046241247D-01 E2= -0.7207631988D-01 ANorm= 0.1077512981D+01 E2 = -0.6056727371D+00 EUMP2 = -0.57521080489211D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 2.61D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000605854 -0.001096959 0.059618534 2 8 0.000011349 0.000014349 -0.000024571 3 1 0.000004102 0.000001207 0.000003513 4 1 -0.000003296 -0.000003139 0.000002294 5 1 0.000000233 -0.000001921 -0.000002284 6 17 -0.000615345 0.001081978 -0.059604004 7 1 -0.000002898 0.000004485 0.000006518 ------------------------------------------------------------------- Cartesian Forces: Max 0.059618534 RMS 0.018400476 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000018( 1) 3 H 1 0.000003( 2) 2 -0.000009( 8) 4 H 1 0.000004( 3) 2 -0.000007( 9) 3 0.000002( 14) 0 5 H 1 -0.000001( 4) 2 0.000005( 10) 3 -0.000001( 15) 0 X 1 0.000000( 5) 2 0.000010( 11) 3 0.000001( 16) 0 6 Cl 1 0.059617( 6) 6 0.000010( 12) 2 0.000076( 17) 0 7 H 2 -0.000003( 7) 1 0.000014( 13) 3 -0.000001( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.059616997 RMS 0.014051874 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= 1.16D+00 RLast= 2.64D-03 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 15.24452 hoc -0.00206 0.15349 hcoh1 -0.03761 0.00811 0.27279 hcoh2 0.03951 0.00196 -0.12368 0.28967 clcxo 8.45426 0.02759 0.00740 0.01335 5.39162 hoch 0.26619 0.00338 0.01399 0.00657 0.21091 ch1 -0.00033 0.00008 0.00044 0.00006 0.00143 ch2 -0.00030 0.00012 0.00036 0.00004 0.00120 ch3 -0.00030 0.00045 0.00021 0.00005 0.00078 ho 0.00054 0.00289 -0.00122 -0.00042 -0.00315 hco1 0.15459 -0.00499 -0.06445 0.05537 0.01302 hco2 -0.08973 -0.00496 -0.00699 -0.05685 -0.12308 hco3 -0.07997 0.01149 0.05664 -0.00474 0.14904 CO 0.00826 0.01468 -0.00825 -0.00055 -0.04270 CCl -0.00256 -0.00122 -0.00431 -0.00239 0.00446 hoch ch1 ch2 ch3 ho hoch 0.02068 ch1 0.00038 0.35845 ch2 0.00045 0.00004 0.35850 ch3 -0.00088 -0.00002 -0.00002 0.36134 ho 0.00062 0.00014 0.00012 0.00007 0.55679 hco1 -0.00775 -0.00407 -0.00396 -0.00394 0.00198 hco2 -0.00679 -0.00405 -0.00395 -0.00389 0.00198 hco3 0.02107 -0.00319 -0.00323 -0.00339 0.00086 CO -0.00398 0.00414 0.00393 0.00366 -0.00528 CCl 0.00155 -0.00447 -0.00443 -0.00393 0.00080 hco1 hco2 hco3 CO CCl hco1 0.33160 hco2 -0.01438 0.33240 hco3 -0.01869 -0.01882 0.34487 CO 0.06863 0.06849 0.04661 0.23657 CCl -0.03058 -0.03055 -0.02822 0.03593 0.06337 Eigenvalues --- 0.00891 0.13317 0.14207 0.16579 0.23796 Eigenvalues --- 0.29684 0.35831 0.35843 0.36114 0.38207 Eigenvalues --- 0.46116 0.55687 0.67985 20.110731000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.36703. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.56044 0.00001 -0.00005 -0.00004 -0.00009 1.56035 hoc 1.83941 0.00001 -0.00002 0.00011 0.00009 1.83951 hcoh1 2.12961 0.00000 0.00011 -0.00005 0.00006 2.12967 hcoh2 -2.07680 0.00000 0.00009 -0.00004 0.00005 -2.07675 clcxo 3.15946 0.00008 0.00012 0.00008 0.00019 3.15966 hoch -1.06487 0.00000 -0.00095 0.00010 -0.00085 -1.06573 ch1 2.03978 0.00000 0.00000 0.00001 0.00001 2.03979 ch2 2.03974 0.00000 0.00000 0.00001 0.00001 2.03975 ch3 2.03540 0.00000 0.00000 0.00000 -0.00001 2.03540 ho 1.81270 0.00000 0.00000 -0.00001 -0.00001 1.81270 hco1 1.86272 -0.00001 -0.00001 0.00002 0.00000 1.86272 hco2 1.86257 -0.00001 0.00001 0.00002 0.00003 1.86260 hco3 1.78770 0.00001 0.00002 -0.00006 -0.00004 1.78766 CO 2.85806 -0.00002 0.00000 -0.00007 -0.00007 2.85799 CCl 4.53534 0.05962 0.00000 0.00000 0.00000 4.53534 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000852 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-9.235125D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! clcx 89.4065 -DE/DX = 0. ! ! hoc 105.3905 -DE/DX = 0. ! ! hcoh1 122.0179 -DE/DX = 0. ! ! hcoh2 -118.9918 -DE/DX = 0. ! ! clcxo 181.0239 -DE/DX = 0.0001 ! ! hoch -61.0128 -DE/DX = 0. ! ! ch1 1.0794 -DE/DX = 0. ! ! ch2 1.0794 -DE/DX = 0. ! ! ch3 1.0771 -DE/DX = 0. ! ! ho 0.9592 -DE/DX = 0. ! ! hco1 106.7261 -DE/DX = 0. ! ! hco2 106.7176 -DE/DX = 0. ! ! hco3 102.4276 -DE/DX = 0. ! ! CO 1.5124 -DE/DX = 0. ! ! CCl 2.4 -DE/DX = 0.0596 ! ------------------------------------------------------------------------ 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 1.512418( 1) 3 3 H 1 1.079406( 2) 2 106.726( 8) 4 4 H 1 1.079385( 3) 2 106.718( 9) 3 122.018( 14) 0 5 5 H 1 1.077090( 4) 2 102.428( 10) 3 -118.992( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.400000( 6) 6 89.406( 12) 2 181.024( 17) 0 8 7 H 2 0.959241( 7) 1 105.391( 13) 3 -61.013( 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 1.512418 3 1 1.033738 0.000000 -0.310649 4 1 -0.548086 -0.876510 -0.310490 5 1 -0.509816 0.920043 -0.231796 6 -1 -1.000000 0.000000 0.000000 7 17 -0.024861 0.042885 -2.399488 8 1 0.448191 -0.808985 1.766998 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.512418 0.000000 3 H 1.079406 2.095755 0.000000 4 H 1.079385 2.095629 1.808435 0.000000 5 H 1.077090 2.036830 1.798682 1.798683 0.000000 6 X 1.000000 1.813121 2.057327 1.033876 1.067937 7 Cl 2.400000 3.912220 2.342161 2.341573 2.388195 8 H 1.994395 0.959241 2.305198 2.305013 2.811138 6 7 8 6 X 0.000000 7 Cl 2.590421 0.000000 8 H 2.423633 4.278909 0.000000 Interatomic angles: O2-C1-H3=106.7261 O2-C1-H4=106.7176 H3-C1-H4=113.7976 O2-C1-H5=102.4276 H3-C1-H5=113.0395 H4-C1-H5=113.0414 O2-C1-X6= 90. H3-C1-X6=163.2739 H4-C1-X6= 59.4842 H5-C1-X6= 61.7495 O2-C1-Cl7=178.8165 H3-C1-Cl7= 73.8702 H4-C1-Cl7= 73.8387 H5-C1-Cl7= 76.3891 X6-C1-Cl7= 89.4065 C1-O2-H8=105.3905 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.793047 0.031059 0.000246 2 8 -2.304375 0.088477 -0.000180 3 1 -0.501887 -0.481120 0.904687 4 1 -0.501558 -0.481682 -0.903747 5 1 -0.521484 1.073353 -0.000015 6 17 1.606593 -0.010511 -0.000054 7 1 -2.593882 -0.826033 -0.000039 ---------------------------------------------------------- Rotational constants (GHZ): 124.0747150 2.6390684 2.6284016 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 93.7155279668 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.50812 -20.38214 -11.09254 -10.23609 -7.70307 Alpha occ. eigenvalues -- -7.70262 -7.70262 -1.16567 -0.79370 -0.71897 Alpha occ. eigenvalues -- -0.50546 -0.44608 -0.40458 -0.34714 -0.29143 Alpha occ. eigenvalues -- -0.16619 -0.16500 -0.15414 Alpha virt. eigenvalues -- 0.19791 0.24122 0.24408 0.24595 0.29350 Alpha virt. eigenvalues -- 0.30466 0.30645 0.39247 0.40188 0.43328 Alpha virt. eigenvalues -- 0.44074 0.45555 0.46669 0.46914 0.48417 Alpha virt. eigenvalues -- 0.55181 0.60877 0.69659 0.72066 0.79700 Alpha virt. eigenvalues -- 0.84134 0.84317 0.87325 0.98472 0.98812 Alpha virt. eigenvalues -- 1.02071 1.07726 1.21221 1.34605 1.39180 Alpha virt. eigenvalues -- 1.43084 1.45665 1.45682 1.46016 1.46591 Alpha virt. eigenvalues -- 1.49544 1.58175 1.64002 1.73377 1.78951 Alpha virt. eigenvalues -- 1.85614 1.87125 1.95583 1.95745 2.01815 Alpha virt. eigenvalues -- 2.12915 2.18710 2.27911 2.50871 2.51208 Alpha virt. eigenvalues -- 2.58258 2.64247 2.88607 2.89179 2.91740 Alpha virt. eigenvalues -- 2.93831 2.99242 3.02945 3.07656 3.08812 Alpha virt. eigenvalues -- 3.21228 3.39181 3.52062 3.58333 3.71832 Alpha virt. eigenvalues -- 3.77228 4.33331 4.38656 4.47086 4.55550 Alpha virt. eigenvalues -- 5.73375 6.04012 6.30110 10.66539 25.25506 Alpha virt. eigenvalues -- 26.97759 26.97766 27.25508 51.77129 219.51978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.936912 -0.005649 0.473873 0.473993 0.474244 -0.081815 2 O -0.005649 8.438731 -0.068195 -0.068242 -0.082468 0.067098 3 H 0.473873 -0.068195 0.595683 -0.027224 -0.015705 -0.090383 4 H 0.473993 -0.068242 -0.027224 0.595648 -0.015680 -0.090509 5 H 0.474244 -0.082468 -0.015705 -0.015680 0.557633 -0.082465 6 Cl -0.081815 0.067098 -0.090383 -0.090509 -0.082465 18.127344 7 H -0.007126 0.249276 -0.006004 -0.005999 0.011806 -0.001714 7 1 C -0.007126 2 O 0.249276 3 H -0.006004 4 H -0.005999 5 H 0.011806 6 Cl -0.001714 7 H 0.545823 Total atomic charges: 1 1 C -0.264432 2 O -0.530550 3 H 0.137956 4 H 0.138012 5 H 0.152634 6 Cl -0.847557 7 H 0.213937 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.164169 2 O -0.316613 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.847557 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 446.5328 Charge= -1.0000 electrons Dipole moment (Debye): X= -4.7844 Y= -1.5314 Z= 0.0010 Tot= 5.0235 Quadrupole moment (Debye-Ang): XX= -53.3263 YY= -28.6411 ZZ= -30.4324 XY= 4.8261 XZ= -0.0014 YZ= 0.0002 Octapole moment (Debye-Ang**2): XXX= -20.2655 YYY= -0.6450 ZZZ= 0.0015 XYY= -9.8369 XXY= -12.8689 XXZ= 0.0039 XZZ= -5.2884 YZZ= -0.9535 YYZ= -0.0006 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -631.7964 YYYY= -44.8639 ZZZZ= -44.9986 XXXY= 37.2548 XXXZ= -0.0058 YYYX= 5.1527 YYYZ= 0.0003 ZZZX= -0.0001 ZZZY= -0.0003 XXYY= -91.4987 XXZZ= -102.8029 YYZZ= -15.2834 XXYZ= 0.0003 YYXZ= 0.0007 ZZXY= 1.2662 N-N= 9.371552796684D+01 E-N=-1.562485506204D+03 KE= 5.748152961719D+02 1\1\GINC-SHIVA\POpt\RMP2-FU\6-311+G(d,p)\C1H4Cl1O1(1-)\GLASER\04-Mar-1 998\1\\# MP2(FULL)/6-311+G** OPT=(Z-MATRIX) OPTCYC=100\\MP2(full)/6-31 1+G**, SN2(MeCl by hydroxide)\\-1,1\C\O,1,CO\H,1,ch1,2,hco1\H,1,ch2,2, hco2,3,hcoh1,0\H,1,ch3,2,hco3,3,hcoh2,0\X,1,1.,2,90.,3,180.,0\Cl,1,CCl ,6,clcx,2,clcxo,0\H,2,ho,1,hoc,3,hoch,0\\clcx=89.4064861\hoc=105.39053 192\hcoh1=122.01792407\hcoh2=-118.99178616\clcxo=181.02392024\hoch=-61 .01281427\ch1=1.07940583\ch2=1.0793848\ch3=1.07708954\ho=0.95924071\hc o1=106.72606648\hco2=106.71759324\hco3=102.42761388\CO=1.51241839\CCl= 2.4\\Version=SGI-G94RevC.3\HF=-574.6051322\MP2=-575.2108049\RMSD=8.193 e-09\RMSF=1.840e-02\Dipole=0.3168585,-0.5703976,1.8473896\PG=C01 [X(C1 H4Cl1O1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 43 minutes 1.9 seconds. File lengths (MBytes): RWF= 296 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94