Entering Gaussian System, Link 0=g94 Input=path3_70.com Output=path3_70.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-14944.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 14946. 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 1-Mar-1998 *************************************** %chk=/itchy-tmp/path3_70 %mem=16000000 %rwf=/itchy-tmp/path3_70 %d2e=/itchy-tmp/path3_70 %int=/itchy-tmp/path3_70 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 120.06087 hoc 102.45337 hcoh1 120.03962 hcoh2 -119.9861 hoch -59.94767 ch1 1.09122 ch2 1.09124 ch3 1.0954 ho 0.96775 hco1 111.73631 hco2 111.73749 hco3 106.43798 CO 1.42195 CCl 3.2682 Constants: clcxo 70. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! clcx 120.0609 estimate D2E/DX2 ! ! hoc 102.4534 estimate D2E/DX2 ! ! hcoh1 120.0396 estimate D2E/DX2 ! ! hcoh2 -119.9861 estimate D2E/DX2 ! ! hoch -59.9477 estimate D2E/DX2 ! ! ch1 1.0912 estimate D2E/DX2 ! ! ch2 1.0912 estimate D2E/DX2 ! ! ch3 1.0954 estimate D2E/DX2 ! ! ho 0.9677 estimate D2E/DX2 ! ! hco1 111.7363 estimate D2E/DX2 ! ! hco2 111.7375 estimate D2E/DX2 ! ! hco3 106.438 estimate D2E/DX2 ! ! CO 1.4219 estimate D2E/DX2 ! ! CCl 3.2682 estimate D2E/DX2 ! ! clcxo 70. 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 1.421946( 1) 3 3 H 1 1.091219( 2) 2 111.736( 8) 4 4 H 1 1.091244( 3) 2 111.737( 9) 3 120.040( 14) 0 5 5 H 1 1.095401( 4) 2 106.438( 10) 3 -119.986( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.268203( 6) 6 120.061( 12) 2 70.000( 17) 0 8 7 H 2 0.967749( 7) 1 102.453( 13) 3 -59.948( 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 1.421946 3 1 1.013631 0.000000 -0.404117 4 1 -0.507430 -0.877493 -0.404147 5 1 -0.525094 0.909998 -0.309974 6 -1 -1.000000 0.000000 0.000000 7 17 1.637108 -2.658023 0.967441 8 1 0.473237 -0.817944 1.630636 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421946 0.000000 3 H 1.091219 2.088529 0.000000 4 H 1.091244 2.088563 1.756024 0.000000 5 H 1.095401 2.025676 1.790149 1.790057 0.000000 6 X 1.000000 1.738370 2.053782 1.084414 1.072248 7 Cl 3.268203 3.154645 3.055320 3.106539 4.363219 8 H 1.884664 0.967749 2.258601 2.259557 2.783597 6 7 8 6 X 0.000000 7 Cl 3.867217 0.000000 8 H 2.344874 2.276030 0.000000 Interatomic angles: O2-C1-H3=111.7363 O2-C1-H4=111.7375 H3-C1-H4=107.1446 O2-C1-H5=106.438 H3-C1-H5=109.9062 H4-C1-H5=109.896 O2-C1-X6= 90. H3-C1-X6=158.2637 H4-C1-X6= 62.2897 H5-C1-X6= 61.3563 O2-C1-Cl7= 72.7815 H3-C1-Cl7= 69.165 H4-C1-Cl7= 71.8545 H5-C1-Cl7=178.2441 X6-C1-Cl7=120.0609 C1-O2-H8=102.4534 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 -1.629647 -0.614789 0.000449 2 8 -1.455673 0.796470 -0.002626 3 1 -1.151416 -1.082799 -0.861537 4 1 -1.201769 -1.072797 0.893737 5 1 -2.709875 -0.794009 -0.029408 6 17 1.586997 -0.036559 -0.000457 7 1 -0.492618 0.888076 0.023289 ---------------------------------------------------------- Rotational constants (GHZ): 25.4507718 3.0588335 2.7773040 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 91.5185416349 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.787D-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) = -574.661635680 A.U. after 13 cycles Convg = 0.3828D-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 0.10878618D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37666724 words. Actual scratch disk usage= 37198966 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 = 0.1970071539D-01 E2= -0.7088154930D-01 alpha-beta T2 = 0.1172623812D+00 E2= -0.4569722613D+00 beta-beta T2 = 0.1970071539D-01 E2= -0.7088154930D-01 ANorm= 0.1075483060D+01 E2 = -0.5987353599D+00 EUMP2 = -0.57526037103979D+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= 5.04D-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 -0.002883138 0.005613503 0.006037115 2 8 -0.002317366 0.002797793 -0.006700804 3 1 0.001763600 0.000655519 -0.000466795 4 1 -0.001623844 -0.001266578 -0.000688839 5 1 0.000212452 -0.000581842 -0.001610677 6 17 -0.000474940 0.000283425 0.002111912 7 1 0.005323236 -0.007501821 0.001318087 ------------------------------------------------------------------- Cartesian Forces: Max 0.007501821 RMS 0.003358984 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.005383( 1) 3 H 1 0.001811( 2) 2 -0.000453( 8) 4 H 1 0.002029( 3) 2 -0.000139( 9) 3 0.001478( 14) 0 5 H 1 -0.000129( 4) 2 0.003555( 10) 3 -0.000212( 15) 0 X 1 0.000000( 5) 2 0.007402( 11) 3 0.001509( 16) 0 6 Cl 1 0.000157( 6) 6 -0.003949( 12) 2 -0.011126( 17) 0 7 H 2 0.009228( 7) 1 -0.001258( 13) 3 0.001519( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.011126156 RMS 0.004326938 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.52742 -20.38522 -11.11571 -10.25269 -7.71972 Alpha occ. eigenvalues -- -7.71948 -7.71948 -1.18895 -0.76388 -0.76353 Alpha occ. eigenvalues -- -0.52637 -0.45756 -0.42755 -0.35159 -0.28406 Alpha occ. eigenvalues -- -0.18165 -0.17680 -0.17668 Alpha virt. eigenvalues -- 0.18859 0.22396 0.22461 0.24869 0.29379 Alpha virt. eigenvalues -- 0.29697 0.29793 0.37361 0.40735 0.42488 Alpha virt. eigenvalues -- 0.42969 0.45456 0.46181 0.48116 0.49675 Alpha virt. eigenvalues -- 0.55348 0.59483 0.70129 0.70359 0.83734 Alpha virt. eigenvalues -- 0.84038 0.85963 0.89119 0.92442 0.96279 Alpha virt. eigenvalues -- 1.01159 1.03350 1.20503 1.33382 1.39009 Alpha virt. eigenvalues -- 1.40028 1.41881 1.44466 1.44584 1.45037 Alpha virt. eigenvalues -- 1.46692 1.49246 1.54017 1.63637 1.79993 Alpha virt. eigenvalues -- 1.85730 1.86322 1.93827 1.96350 2.02654 Alpha virt. eigenvalues -- 2.09530 2.10682 2.28512 2.46171 2.53565 Alpha virt. eigenvalues -- 2.56763 2.66267 2.89410 2.89691 2.90732 Alpha virt. eigenvalues -- 2.91109 2.95490 2.96802 3.00157 3.00570 Alpha virt. eigenvalues -- 3.21168 3.37665 3.51815 3.65098 3.74032 Alpha virt. eigenvalues -- 3.85481 4.30975 4.32863 4.46419 4.61244 Alpha virt. eigenvalues -- 5.72139 6.13071 6.33914 10.58218 25.21421 Alpha virt. eigenvalues -- 26.94094 26.96656 27.05905 51.77297 219.41437 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.755196 0.134134 0.436152 0.433272 0.412243 0.029335 2 O 0.134134 8.214069 -0.039495 -0.040429 -0.060732 -0.075680 3 H 0.436152 -0.039495 0.579882 -0.038484 -0.039160 -0.010861 4 H 0.433272 -0.040429 -0.038484 0.588945 -0.039517 -0.009695 5 H 0.412243 -0.060732 -0.039160 -0.039517 0.670159 0.002434 6 Cl 0.029335 -0.075680 -0.010861 -0.009695 0.002434 17.934091 7 H -0.015938 0.316668 -0.003379 -0.003600 0.004361 0.061766 7 1 C -0.015938 2 O 0.316668 3 H -0.003379 4 H -0.003600 5 H 0.004361 6 Cl 0.061766 7 H 0.350868 Total atomic charges: 1 1 C -0.184394 2 O -0.448535 3 H 0.115345 4 H 0.109507 5 H 0.050212 6 Cl -0.931388 7 H 0.289252 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.090671 2 O -0.159282 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.931388 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 433.8693 Charge= -1.0000 electrons Dipole moment (Debye): X= -4.8540 Y= -1.3886 Z= 0.0395 Tot= 5.0489 Quadrupole moment (Debye-Ang): XX= -46.9554 YY= -31.7111 ZZ= -30.7870 XY= 4.0172 XZ= -0.0189 YZ= 0.0605 Octapole moment (Debye-Ang**2): XXX= -25.7482 YYY= 2.0803 ZZZ= 0.0335 XYY= -0.8790 XXY= -5.0746 XXZ= -0.0713 XZZ= -4.2785 YZZ= 0.1775 YYZ= 0.0358 XYZ= -0.0148 Hexadecapole moment (Debye-Ang**3): XXXX= -534.7763 YYYY= -90.6942 ZZZZ= -45.8695 XXXY= 6.6411 XXXZ= 0.2360 YYYX= 0.0970 YYYZ= 0.0894 ZZZX= -0.0624 ZZZY= 0.0030 XXYY= -106.6920 XXZZ= -93.2293 YYZZ= -22.9867 XXYZ= 0.0203 YYXZ= -0.0372 ZZXY= -0.3263 N-N= 9.151854163488D+01 E-N=-1.557475678535D+03 KE= 5.745920069323D+02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.42669 hoc 0.00000 0.16000 hcoh1 0.08605 0.00000 0.33841 hcoh2 0.17615 0.00000 -0.11826 0.41336 hoch -0.01443 0.00000 0.01401 0.01401 0.05606 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 -0.08933 0.00000 -0.06722 0.04072 0.00000 hco2 0.08338 0.00000 0.03746 -0.04132 0.00000 hco3 -0.04813 0.00000 0.05089 -0.06300 0.00000 CO 0.00000 0.00000 0.00000 0.00000 0.00000 CCl 0.00000 0.00000 0.00000 0.00000 0.00000 clcxo -0.05339 0.00000 -0.08780 -0.08184 0.00228 ch1 ch2 ch3 ho hco1 ch1 0.34672 ch2 0.00000 0.34669 ch3 0.00000 0.00000 0.34196 ho 0.00000 0.00000 0.00000 0.53840 hco1 0.00000 0.00000 0.00000 0.00000 0.31807 hco2 0.00000 0.00000 0.00000 0.00000 0.04875 hco3 0.00000 0.00000 0.00000 0.00000 0.07287 CO 0.00000 0.00000 0.00000 0.00000 0.00000 CCl 0.00000 0.00000 0.00000 0.00000 0.00000 clcxo 0.00000 0.00000 0.00000 0.00000 0.00704 hco2 hco3 CO CCl clcxo hco2 0.31491 hco3 0.07414 0.34408 CO 0.00000 0.00000 0.42169 CCl 0.00000 0.00000 0.00000 0.01720 clcxo -0.01538 0.09240 0.00000 0.00000 0.34226 Eigenvalues --- 0.01720 0.04740 0.11256 0.16000 0.20243 Eigenvalues --- 0.25220 0.34196 0.34669 0.34672 0.42169 Eigenvalues --- 0.43953 0.52688 0.53840 0.630591000.00000 RFO step: Lambda=-3.97173782D-04. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.09546 -0.00395 0.00000 -0.01567 -0.01567 2.07979 hoc 1.78815 -0.00126 0.00000 -0.00784 -0.00784 1.78030 hcoh1 2.09509 0.00148 0.00000 0.00773 0.00773 2.10281 hcoh2 -2.09415 -0.00021 0.00000 0.01039 0.01039 -2.08377 hoch -1.04628 0.00152 0.00000 0.01841 0.01841 -1.02788 ch1 2.06211 0.00181 0.00000 0.00522 0.00522 2.06732 ch2 2.06215 0.00203 0.00000 0.00584 0.00584 2.06800 ch3 2.07001 -0.00013 0.00000 -0.00038 -0.00038 2.06963 ho 1.82878 0.00923 0.00000 0.01713 0.01713 1.84591 hco1 1.95017 -0.00045 0.00000 -0.00827 -0.00827 1.94190 hco2 1.95019 -0.00014 0.00000 0.00308 0.00308 1.95327 hco3 1.85769 0.00356 0.00000 0.00998 0.00998 1.86767 CO 2.68709 -0.00538 0.00000 -0.01275 -0.01275 2.67433 CCl 6.17601 0.00016 0.00000 0.00891 0.00891 6.18491 clcxo 1.22173 -0.01113 0.00000 0.00000 0.00000 1.22173 Item Value Threshold Converged? Maximum Force 0.009228 0.000450 NO RMS Force 0.003340 0.000300 NO Maximum Displacement 0.018407 0.001800 NO RMS Displacement 0.010288 0.001200 NO Predicted change in Energy=-1.982721D-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 1.415197( 1) 3 3 H 1 1.093980( 2) 2 111.263( 8) 4 4 H 1 1.094337( 3) 2 111.914( 9) 3 120.482( 14) 0 5 5 H 1 1.095201( 4) 2 107.010( 10) 3 -119.391( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.272916( 6) 6 119.163( 12) 2 70.000( 17) 0 8 7 H 2 0.976812( 7) 1 102.004( 13) 3 -58.893( 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 1.415197 3 1 1.019511 0.000000 -0.396724 4 1 -0.515018 -0.874941 -0.408422 5 1 -0.513978 0.912496 -0.320380 6 -1 -1.000000 0.000000 0.000000 7 17 1.594874 -2.685673 0.977505 8 1 0.493623 -0.818062 1.618353 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415197 0.000000 3 H 1.093980 2.079053 0.000000 4 H 1.094337 2.087188 1.766476 0.000000 5 H 1.095201 2.027079 1.786076 1.789605 0.000000 6 X 1.000000 1.732854 2.058110 1.080527 1.082363 7 Cl 3.272916 3.154051 3.071219 3.106636 4.367904 8 H 1.879350 0.976812 2.237480 2.264599 2.787252 6 7 8 6 X 0.000000 7 Cl 3.860276 0.000000 8 H 2.349298 2.260843 0.000000 Interatomic angles: O2-C1-H3=111.2626 O2-C1-H4=111.914 H3-C1-H4=107.6524 O2-C1-H5=107.0095 H3-C1-H5=109.3459 H4-C1-H5=109.6395 O2-C1-X6= 90. H3-C1-X6=158.7374 H4-C1-X6= 61.9254 H5-C1-X6= 62.0111 O2-C1-Cl7= 72.6226 H3-C1-Cl7= 69.7684 H4-C1-Cl7= 71.6231 H5-C1-Cl7=178.6931 X6-C1-Cl7=119.1629 C1-O2-H8=102.0039 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 -1.634240 -0.609252 0.000492 2 8 -1.454077 0.794430 0.001554 3 1 -1.168670 -1.068323 -0.876600 4 1 -1.200637 -1.077351 0.889563 5 1 -2.713532 -0.793715 -0.023336 6 17 1.588321 -0.037343 0.000022 7 1 -0.480562 0.874306 -0.005386 ---------------------------------------------------------- Rotational constants (GHZ): 25.6589163 3.0529989 2.7754935 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 91.5519130580 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.794D-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) = -574.661504959 A.U. after 10 cycles Convg = 0.3096D-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 0.10773428D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37666724 words. Actual scratch disk usage= 37198951 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 = 0.1972667914D-01 E2= -0.7094693178D-01 alpha-beta T2 = 0.1173894911D+00 E2= -0.4571955472D+00 beta-beta T2 = 0.1972667914D-01 E2= -0.7094693178D-01 ANorm= 0.1075566292D+01 E2 = -0.5990894108D+00 EUMP2 = -0.57526059436928D+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 -0.001360091 0.005070716 0.001017402 2 8 0.001795925 -0.003865377 -0.001440869 3 1 -0.000128990 -0.000311870 -0.001146275 4 1 -0.000040519 0.000003940 -0.000231229 5 1 -0.000411431 -0.000145228 -0.000947842 6 17 -0.000350445 0.000737748 0.002184831 7 1 0.000495551 -0.001489928 0.000563983 ------------------------------------------------------------------- Cartesian Forces: Max 0.005070716 RMS 0.001685167 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000877( 1) 3 H 1 0.000295( 2) 2 0.002305( 8) 4 H 1 0.000102( 3) 2 0.000430( 9) 3 0.000071( 14) 0 5 H 1 0.000349( 4) 2 0.001830( 10) 3 -0.000851( 15) 0 X 1 0.000000( 5) 2 0.007232( 11) 3 -0.000445( 16) 0 6 Cl 1 -0.000124( 6) 6 -0.002055( 12) 2 -0.012451( 17) 0 7 H 2 0.001616( 7) 1 0.000430( 13) 3 -0.000624( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.012451204 RMS 0.003539652 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= 1.13D+00 RLast= 3.98D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.40646 hoc -0.00292 0.16214 hcoh1 0.09137 -0.00089 0.33808 hcoh2 0.17864 -0.00353 -0.11640 0.41895 hoch -0.00567 -0.00407 0.01516 0.02103 0.06338 ch1 0.00482 0.00001 -0.00083 0.00044 -0.00066 ch2 0.00426 -0.00055 -0.00037 0.00125 0.00058 ch3 0.00148 0.00092 -0.00084 -0.00124 -0.00210 ho 0.01899 0.00164 -0.00428 -0.00065 -0.00592 hco1 -0.08328 0.00683 -0.07266 0.03095 -0.01502 hco2 0.08749 0.00064 0.03635 -0.04189 -0.00188 hco3 -0.03268 0.00315 0.04623 -0.06629 -0.00860 CO -0.01253 -0.00041 0.00239 -0.00058 0.00252 CCl 0.00512 -0.00153 0.00012 0.00281 0.00251 clcxo -0.05911 -0.00286 -0.08498 -0.07805 0.00899 ch1 ch2 ch3 ho hco1 ch1 0.34576 ch2 -0.00070 0.34632 ch3 -0.00054 -0.00063 0.34204 ho -0.00423 -0.00350 -0.00169 0.52104 hco1 -0.00303 -0.00399 0.00118 -0.00826 0.33009 hco2 -0.00099 -0.00089 -0.00029 -0.00388 0.04763 hco3 -0.00392 -0.00368 -0.00088 -0.01490 0.07037 CO 0.00261 0.00201 0.00130 0.01116 0.00700 CCl -0.00061 -0.00005 -0.00100 -0.00383 -0.00681 clcxo 0.00190 0.00213 -0.00014 0.00625 0.00403 hco2 hco3 CO CCl clcxo hco2 0.31408 hco3 0.07102 0.33260 CO 0.00257 0.01007 0.41468 CCl -0.00108 -0.00472 0.00193 0.01791 clcxo -0.01426 0.09604 -0.00465 0.00325 0.34226 Eigenvalues --- 0.01751 0.05108 0.11222 0.16208 0.20464 Eigenvalues --- 0.24814 0.34179 0.34470 0.34679 0.41026 Eigenvalues --- 0.44069 0.51995 0.52899 0.624731000.00000 RFO step: Lambda=-4.44538595D-05. Quartic linear search produced a step of 0.14170. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.07979 -0.00206 -0.00222 -0.00469 -0.00691 2.07288 hoc 1.78030 0.00043 -0.00111 0.00339 0.00228 1.78258 hcoh1 2.10281 0.00007 0.00110 0.00287 0.00396 2.10678 hcoh2 -2.08377 -0.00085 0.00147 0.00133 0.00280 -2.08097 hoch -1.02788 -0.00062 0.00261 -0.01388 -0.01127 -1.03915 ch1 2.06732 0.00030 0.00074 0.00038 0.00112 2.06844 ch2 2.06800 0.00010 0.00083 -0.00029 0.00054 2.06853 ch3 2.06963 0.00035 -0.00005 0.00115 0.00109 2.07072 ho 1.84591 0.00162 0.00243 0.00123 0.00366 1.84957 hco1 1.94190 0.00231 -0.00117 0.00612 0.00495 1.94685 hco2 1.95327 0.00043 0.00044 0.00126 0.00170 1.95497 hco3 1.86767 0.00183 0.00141 0.00227 0.00368 1.87135 CO 2.67433 -0.00088 -0.00181 -0.00084 -0.00264 2.67169 CCl 6.18491 -0.00012 0.00126 -0.00236 -0.00110 6.18382 clcxo 1.22173 -0.01245 0.00000 0.00000 0.00000 1.22173 Item Value Threshold Converged? Maximum Force 0.002305 0.000450 NO RMS Force 0.001134 0.000300 NO Maximum Displacement 0.011273 0.001800 NO RMS Displacement 0.004233 0.001200 NO Predicted change in Energy=-2.571376D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.413799( 1) 3 3 H 1 1.094571( 2) 2 111.546( 8) 4 4 H 1 1.094621( 3) 2 112.011( 9) 3 120.709( 14) 0 5 5 H 1 1.095779( 4) 2 107.220( 10) 3 -119.231( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.272335( 6) 6 118.767( 12) 2 70.000( 17) 0 8 7 H 2 0.978749( 7) 1 102.134( 13) 3 -59.539( 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 1.413799 3 1 1.018085 0.000000 -0.401981 4 1 -0.518261 -0.872522 -0.410252 5 1 -0.511113 0.913377 -0.324403 6 -1 -1.000000 0.000000 0.000000 7 17 1.574816 -2.695482 0.981075 8 1 0.485094 -0.824805 1.619539 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413799 0.000000 3 H 1.094571 2.081719 0.000000 4 H 1.094621 2.087355 1.766840 0.000000 5 H 1.095779 2.029000 1.782897 1.787976 0.000000 6 X 1.000000 1.731712 2.057731 1.077810 1.085590 7 Cl 3.272335 3.151654 3.080328 3.104827 4.367979 8 H 1.881097 0.978749 2.247427 2.264740 2.791526 6 7 8 6 X 0.000000 7 Cl 3.854583 0.000000 8 H 2.347065 2.257114 0.000000 Interatomic angles: O2-C1-H3=111.5461 O2-C1-H4=112.0113 H3-C1-H4=107.622 O2-C1-H5=107.2204 H3-C1-H5=108.9729 H4-C1-H5=109.4278 O2-C1-X6= 90. H3-C1-X6=158.4539 H4-C1-X6= 61.7408 H5-C1-X6= 62.1967 O2-C1-Cl7= 72.5539 H3-C1-Cl7= 70.2743 H4-C1-Cl7= 71.5567 H5-C1-Cl7=178.959 X6-C1-Cl7=118.7672 C1-O2-H8=102.1345 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 -1.634638 -0.607393 0.000789 2 8 -1.451996 0.794560 0.000884 3 1 -1.177540 -1.072260 -0.878441 4 1 -1.199579 -1.077849 0.888252 5 1 -2.714260 -0.793886 -0.018370 6 17 1.587749 -0.037829 -0.000065 7 1 -0.476560 0.874961 -0.002153 ---------------------------------------------------------- Rotational constants (GHZ): 25.6750853 3.0553073 2.7776106 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 91.5701558331 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.800D-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) = -574.661474147 A.U. after 9 cycles Convg = 0.3874D-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 0.10723446D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37666724 words. Actual scratch disk usage= 37198951 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 = 0.1973297127D-01 E2= -0.7095939887D-01 alpha-beta T2 = 0.1174203383D+00 E2= -0.4572378824D+00 beta-beta T2 = 0.1973297127D-01 E2= -0.7095939887D-01 ANorm= 0.1075586482D+01 E2 = -0.5991566801D+00 EUMP2 = -0.57526063082730D+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= 3.94D-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 -0.001454340 0.005318563 -0.000625800 2 8 0.002483392 -0.005010671 -0.000640637 3 1 -0.000148126 -0.000648750 -0.000516795 4 1 0.000146507 -0.000045683 0.000007666 5 1 -0.000502848 -0.000234260 -0.000311205 6 17 -0.000381207 0.000710827 0.002226400 7 1 -0.000143378 -0.000090025 -0.000139629 ------------------------------------------------------------------- Cartesian Forces: Max 0.005318563 RMS 0.001816223 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000780( 1) 3 H 1 0.000052( 2) 2 0.001107( 8) 4 H 1 -0.000036( 3) 2 0.000013( 9) 3 -0.000286( 14) 0 5 H 1 0.000131( 4) 2 0.000590( 10) 3 -0.001094( 15) 0 X 1 0.000000( 5) 2 0.007332( 11) 3 -0.000174( 16) 0 6 Cl 1 -0.000101( 6) 6 -0.002345( 12) 2 -0.012659( 17) 0 7 H 2 -0.000025( 7) 1 -0.000254( 13) 3 -0.000306( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.012658509 RMS 0.003521225 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= 1.42D+00 RLast= 1.64D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.31991 hoc -0.00061 0.16373 hcoh1 0.10746 0.00102 0.34665 hcoh2 0.17366 -0.00063 -0.09861 0.44361 hoch -0.05047 -0.00700 0.01296 0.00433 0.04994 ch1 0.01438 0.00042 0.00054 0.00559 0.00087 ch2 0.00948 -0.00023 0.00182 0.00627 0.00025 ch3 0.00945 0.00116 -0.00182 -0.00023 0.00082 ho 0.04927 0.00392 0.00089 0.01649 -0.00465 hco1 -0.03910 0.00717 -0.08517 0.02597 0.00680 hco2 0.09811 0.00141 0.03787 -0.03635 -0.00066 hco3 0.00539 0.00407 0.04314 -0.05880 0.00337 CO -0.04764 0.00011 0.00584 -0.00724 -0.01248 CCl 0.00319 -0.00168 0.00256 0.00611 -0.00008 clcxo -0.06328 -0.00370 -0.08281 -0.07567 0.00966 ch1 ch2 ch3 ho hco1 ch1 0.34548 ch2 -0.00050 0.34683 ch3 -0.00130 -0.00105 0.34143 ho -0.00509 -0.00295 -0.00388 0.51839 hco1 -0.00916 -0.00832 -0.00240 -0.02673 0.31373 hco2 -0.00129 -0.00070 -0.00104 -0.00454 0.04146 hco3 -0.00736 -0.00537 -0.00398 -0.02568 0.05114 CO 0.00577 0.00335 0.00450 0.02142 0.02670 CCl 0.00003 0.00063 -0.00095 -0.00239 -0.00806 clcxo 0.00303 0.00324 0.00004 0.00996 0.00370 hco2 hco3 CO CCl clcxo hco2 0.31385 hco3 0.06754 0.31684 CO 0.00613 0.02515 0.40114 CCl -0.00052 -0.00426 0.00065 0.01840 clcxo -0.01336 0.09854 -0.00740 0.00452 0.34226 Eigenvalues --- 0.01710 0.01842 0.10975 0.16360 0.20207 Eigenvalues --- 0.24512 0.33332 0.34345 0.34686 0.37575 Eigenvalues --- 0.43976 0.50217 0.53432 0.608231000.00000 RFO step: Lambda=-5.27103171D-05. Quartic linear search produced a step of 1.06589. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.07288 -0.00234 -0.00736 -0.02057 -0.02793 2.04495 hoc 1.78258 -0.00025 0.00243 -0.00709 -0.00466 1.77792 hcoh1 2.10678 -0.00029 0.00422 0.00680 0.01102 2.11780 hcoh2 -2.08097 -0.00109 0.00298 0.00710 0.01008 -2.07089 hoch -1.03915 -0.00031 -0.01202 -0.02445 -0.03647 -1.07562 ch1 2.06844 0.00005 0.00119 0.00019 0.00138 2.06982 ch2 2.06853 -0.00004 0.00057 -0.00013 0.00044 2.06898 ch3 2.07072 0.00013 0.00116 0.00041 0.00157 2.07229 ho 1.84957 -0.00002 0.00390 -0.00183 0.00208 1.85164 hco1 1.94685 0.00111 0.00527 -0.00148 0.00379 1.95064 hco2 1.95497 0.00001 0.00181 0.00573 0.00754 1.96250 hco3 1.87135 0.00059 0.00392 -0.00205 0.00188 1.87323 CO 2.67169 -0.00078 -0.00282 -0.00462 -0.00744 2.66426 CCl 6.18382 -0.00010 -0.00117 -0.00573 -0.00690 6.17692 clcxo 1.22173 -0.01266 0.00000 0.00000 0.00000 1.22173 Item Value Threshold Converged? Maximum Force 0.002345 0.000450 NO RMS Force 0.000808 0.000300 NO Maximum Displacement 0.036466 0.001800 NO RMS Displacement 0.013016 0.001200 NO Predicted change in Energy=-3.953851D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.409863( 1) 3 3 H 1 1.095302( 2) 2 111.763( 8) 4 4 H 1 1.094855( 3) 2 112.443( 9) 3 121.341( 14) 0 5 5 H 1 1.096610( 4) 2 107.328( 10) 3 -118.653( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.268685( 6) 6 117.167( 12) 2 70.000( 17) 0 8 7 H 2 0.979847( 7) 1 101.867( 13) 3 -61.628( 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 1.409863 3 1 1.017232 0.000000 -0.406112 4 1 -0.526337 -0.864274 -0.417979 5 1 -0.501968 0.918642 -0.326615 6 -1 -1.000000 0.000000 0.000000 7 17 1.492422 -2.732709 0.994625 8 1 0.455662 -0.843724 1.611364 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409863 0.000000 3 H 1.095302 2.081472 0.000000 4 H 1.094855 2.089260 1.769100 0.000000 5 H 1.096610 2.027617 1.777130 1.785422 0.000000 6 X 1.000000 1.728501 2.057705 1.070529 1.094813 7 Cl 3.268685 3.141249 3.107341 3.092230 4.365275 8 H 1.875098 0.979847 2.257751 2.254546 2.789041 6 7 8 6 X 0.000000 7 Cl 3.830032 0.000000 8 H 2.329660 2.241317 0.000000 Interatomic angles: O2-C1-H3=111.7635 O2-C1-H4=112.4431 H3-C1-H4=107.7534 O2-C1-H5=107.3279 H3-C1-H5=108.3419 H4-C1-H5=109.1187 O2-C1-X6= 90. H3-C1-X6=158.2365 H4-C1-X6= 61.2665 H5-C1-X6= 62.7583 O2-C1-Cl7= 72.2846 H3-C1-Cl7= 71.8675 H4-C1-Cl7= 71.0772 H5-C1-Cl7=179.6124 X6-C1-Cl7=117.1668 C1-O2-H8=101.8673 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 1.634934 -0.602622 -0.001535 2 8 1.443969 0.794248 -0.000131 3 1 1.207204 -1.071883 0.890950 4 1 1.189634 -1.084484 -0.878018 5 1 2.716367 -0.784432 -0.002354 6 17 -1.584775 -0.038910 0.000227 7 1 0.466617 0.864014 -0.004188 ---------------------------------------------------------- Rotational constants (GHZ): 25.7973891 3.0671182 2.7889202 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 91.7269209178 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.780D-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) = -574.661380745 A.U. after 13 cycles Convg = 0.6628D-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 0.10702406D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37666724 words. Actual scratch disk usage= 37198951 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 = 0.1973972527D-01 E2= -0.7100067763D-01 alpha-beta T2 = 0.1174029936D+00 E2= -0.4572911713D+00 beta-beta T2 = 0.1973972527D-01 E2= -0.7100067763D-01 ANorm= 0.1075584699D+01 E2 = -0.5992925266D+00 EUMP2 = -0.57526067327136D+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= 4.14D-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 -0.001608561 0.007569862 -0.004056725 2 8 0.002386550 -0.006571603 0.000774402 3 1 -0.000121005 -0.001418022 -0.000170273 4 1 0.000471126 -0.000330776 0.000652330 5 1 -0.000703023 -0.000361223 0.000037601 6 17 -0.000401098 0.000620941 0.002204503 7 1 -0.000023989 0.000490821 0.000558163 ------------------------------------------------------------------- Cartesian Forces: Max 0.007569862 RMS 0.002537578 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.001333( 1) 3 H 1 -0.000049( 2) 2 0.000420( 8) 4 H 1 -0.000214( 3) 2 -0.001277( 9) 3 -0.001098( 14) 0 5 H 1 0.000008( 4) 2 -0.000087( 10) 3 -0.001563( 15) 0 X 1 0.000000( 5) 2 0.006971( 11) 3 0.000320( 16) 0 6 Cl 1 -0.000031( 6) 6 -0.002685( 12) 2 -0.012551( 17) 0 7 H 2 -0.000319( 7) 1 0.001180( 13) 3 0.000384( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.012551310 RMS 0.003514866 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= 1.07D+00 RLast= 5.04D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.25440 hoc 0.00415 0.16691 hcoh1 0.10622 -0.00543 0.35991 hcoh2 0.16264 -0.00824 -0.08177 0.46364 hoch -0.07763 0.00299 -0.00480 -0.02198 0.06382 ch1 0.01632 -0.00081 0.00277 0.00876 -0.00097 ch2 0.00855 -0.00149 0.00440 0.00950 -0.00318 ch3 0.01176 0.00070 -0.00111 0.00100 0.00070 ho 0.05140 0.00027 0.00809 0.02616 -0.01283 hco1 -0.02559 0.00776 -0.08759 0.02474 0.01438 hco2 0.09344 -0.00304 0.04742 -0.02481 -0.01555 hco3 0.01199 0.00211 0.04636 -0.05363 0.00196 CO -0.04820 0.00541 -0.00443 -0.02061 0.00025 CCl -0.00241 -0.00087 0.00141 0.00396 -0.00008 clcxo -0.06379 -0.00387 -0.08255 -0.07537 0.00993 ch1 ch2 ch3 ho hco1 ch1 0.34579 ch2 -0.00002 0.34737 ch3 -0.00128 -0.00091 0.34139 ho -0.00397 -0.00149 -0.00365 0.52201 hco1 -0.01014 -0.00884 -0.00295 -0.02899 0.31190 hco2 0.00038 0.00106 -0.00038 0.00061 0.04058 hco3 -0.00708 -0.00469 -0.00409 -0.02443 0.04893 CO 0.00410 0.00131 0.00406 0.01602 0.02926 CCl 0.00010 0.00046 -0.00087 -0.00264 -0.00719 clcxo 0.00318 0.00339 0.00004 0.01043 0.00356 hco2 hco3 CO CCl clcxo hco2 0.32059 hco3 0.07015 0.31668 CO -0.00132 0.02298 0.40910 CCl -0.00184 -0.00395 0.00131 0.01835 clcxo -0.01326 0.09883 -0.00775 0.00472 0.34226 Eigenvalues --- 0.01644 0.02011 0.10916 0.16745 0.20207 Eigenvalues --- 0.24472 0.33193 0.34354 0.34695 0.37448 Eigenvalues --- 0.44013 0.49786 0.53744 0.609581000.00000 RFO step: Lambda=-4.92402310D-05. Quartic linear search produced a step of 0.13197. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.04495 -0.00269 -0.00369 -0.01685 -0.02053 2.02441 hoc 1.77792 0.00118 -0.00062 0.00893 0.00832 1.78624 hcoh1 2.11780 -0.00110 0.00145 0.00228 0.00374 2.12154 hcoh2 -2.07089 -0.00156 0.00133 0.00244 0.00377 -2.06712 hoch -1.07562 0.00038 -0.00481 -0.01251 -0.01733 -1.09294 ch1 2.06982 -0.00005 0.00018 0.00051 0.00070 2.07052 ch2 2.06898 -0.00021 0.00006 -0.00043 -0.00037 2.06860 ch3 2.07229 0.00001 0.00021 0.00054 0.00075 2.07304 ho 1.85164 -0.00032 0.00027 0.00045 0.00073 1.85237 hco1 1.95064 0.00042 0.00050 0.00029 0.00079 1.95143 hco2 1.96250 -0.00128 0.00099 -0.00034 0.00065 1.96316 hco3 1.87323 -0.00009 0.00025 0.00007 0.00032 1.87354 CO 2.66426 0.00133 -0.00098 0.00195 0.00097 2.66522 CCl 6.17692 -0.00003 -0.00091 -0.00368 -0.00459 6.17233 clcxo 1.22173 -0.01255 0.00000 0.00000 0.00000 1.22173 Item Value Threshold Converged? Maximum Force 0.002685 0.000450 NO RMS Force 0.001074 0.000300 NO Maximum Displacement 0.020534 0.001800 NO RMS Displacement 0.007501 0.001200 NO Predicted change in Energy=-2.518259D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.410376( 1) 3 3 H 1 1.095671( 2) 2 111.809( 8) 4 4 H 1 1.094657( 3) 2 112.481( 9) 3 121.555( 14) 0 5 5 H 1 1.097005( 4) 2 107.346( 10) 3 -118.437( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.266255( 6) 6 115.990( 12) 2 70.000( 17) 0 8 7 H 2 0.980231( 7) 1 102.344( 13) 3 -62.621( 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 1.410376 3 1 1.017252 0.000000 -0.407056 4 1 -0.529323 -0.861913 -0.418566 5 1 -0.498634 0.920767 -0.327063 6 -1 -1.000000 0.000000 0.000000 7 17 1.431333 -2.758875 1.004148 8 1 0.440363 -0.850307 1.619928 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410376 0.000000 3 H 1.095671 2.082753 0.000000 4 H 1.094657 2.090001 1.770571 0.000000 5 H 1.097005 2.028581 1.775422 1.785291 0.000000 6 X 1.000000 1.728919 2.057911 1.067534 1.098249 7 Cl 3.266255 3.134506 3.126396 3.076809 4.363103 8 H 1.881783 0.980231 2.272550 2.257406 2.794493 6 7 8 6 X 0.000000 7 Cl 3.811966 0.000000 8 H 2.328483 2.236926 0.000000 Interatomic angles: O2-C1-H3=111.8089 O2-C1-H4=112.4806 H3-C1-H4=107.8717 O2-C1-H5=107.346 H3-C1-H5=108.1343 H4-C1-H5=109.0923 O2-C1-X6= 90. H3-C1-X6=158.1911 H4-C1-X6= 61.0824 H5-C1-X6= 62.9645 O2-C1-Cl7= 72.0955 H3-C1-Cl7= 72.984 H4-C1-Cl7= 70.39 H5-C1-Cl7=178.8816 X6-C1-Cl7=115.9903 C1-O2-H8=102.3438 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 1.634966 -0.601901 -0.001764 2 8 1.438804 0.794766 -0.000399 3 1 1.228072 -1.070982 0.900952 4 1 1.176550 -1.088112 -0.868787 5 1 2.717221 -0.780152 -0.020990 6 17 -1.582557 -0.039799 0.000188 7 1 0.461396 0.869098 -0.000591 ---------------------------------------------------------- Rotational constants (GHZ): 25.7771804 3.0757057 2.7958505 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 91.7734844603 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.792D-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) = -574.661403325 A.U. after 9 cycles Convg = 0.3918D-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 0.10659078D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37662069 words. Actual scratch disk usage= 37194367 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 = 0.1974352688D-01 E2= -0.7100154380D-01 alpha-beta T2 = 0.1174240150D+00 E2= -0.4573020719D+00 beta-beta T2 = 0.1974352688D-01 E2= -0.7100154380D-01 ANorm= 0.1075598005D+01 E2 = -0.5993051595D+00 EUMP2 = -0.57526070848427D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.77D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001215258 0.007575307 -0.003498518 2 8 0.001995811 -0.006061812 0.000911786 3 1 -0.000206498 -0.001729637 -0.000040267 4 1 0.000612535 -0.000432600 0.000726093 5 1 -0.000723359 -0.000524555 0.000360145 6 17 -0.000266777 0.000465508 0.002239586 7 1 -0.000196455 0.000707788 -0.000698825 ------------------------------------------------------------------- Cartesian Forces: Max 0.007575307 RMS 0.002430432 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000213( 1) 3 H 1 -0.000177( 2) 2 0.000236( 8) 4 H 1 -0.000233( 3) 2 -0.001426( 9) 3 -0.001430( 14) 0 5 H 1 -0.000219( 4) 2 -0.000640( 10) 3 -0.001753( 15) 0 X 1 0.000000( 5) 2 0.006564( 11) 3 0.000132( 16) 0 6 Cl 1 0.000178( 6) 6 -0.002369( 12) 2 -0.012559( 17) 0 7 H 2 -0.000852( 7) 1 -0.000980( 13) 3 0.000273( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.012559453 RMS 0.003464440 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= 1.40D+00 RLast= 2.91D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.17985 hoc -0.00213 0.17440 hcoh1 0.09147 0.00390 0.37267 hcoh2 0.14196 0.00221 -0.06764 0.47904 hoch -0.10461 -0.01137 -0.02864 -0.05096 0.07775 ch1 0.01528 0.00074 0.00491 0.01121 -0.00398 ch2 0.00488 -0.00043 0.00570 0.01084 -0.00672 ch3 0.00985 0.00219 0.00084 0.00319 -0.00276 ho 0.04109 0.00532 0.01439 0.03299 -0.02615 hco1 -0.01885 0.00786 -0.08724 0.02555 0.01742 hco2 0.07341 0.00387 0.05613 -0.01560 -0.03788 hco3 0.00429 0.00578 0.05078 -0.04881 -0.00761 CO -0.04629 0.00344 -0.00767 -0.02434 0.00527 CCl -0.00663 -0.00444 -0.00410 -0.00263 0.00438 clcxo -0.05594 -0.00588 -0.08450 -0.07727 0.01713 ch1 ch2 ch3 ho hco1 ch1 0.34614 ch2 0.00024 0.34747 ch3 -0.00096 -0.00071 0.34169 ho -0.00286 -0.00092 -0.00267 0.52497 hco1 -0.01024 -0.00870 -0.00293 -0.02872 0.31136 hco2 0.00198 0.00168 0.00099 0.00452 0.04157 hco3 -0.00629 -0.00430 -0.00341 -0.02236 0.04908 CO 0.00361 0.00093 0.00361 0.01453 0.02951 CCl -0.00062 -0.00029 -0.00169 -0.00567 -0.00670 clcxo 0.00279 0.00338 -0.00030 0.00974 0.00304 hco2 hco3 CO CCl clcxo hco2 0.32546 hco3 0.07282 0.31809 CO -0.00369 0.02198 0.40994 CCl -0.00682 -0.00614 0.00247 0.01967 clcxo -0.01400 0.09836 -0.00731 0.00634 0.34226 Eigenvalues --- 0.00280 0.01892 0.11098 0.17419 0.20225 Eigenvalues --- 0.24492 0.33158 0.34349 0.34696 0.37398 Eigenvalues --- 0.44148 0.49217 0.53849 0.606281000.00000 RFO step: Lambda=-3.41541589D-04. Quartic linear search produced a step of 0.78076. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.02441 -0.00237 -0.01603 -0.18656 -0.20259 1.82182 hoc 1.78624 -0.00098 0.00649 -0.03267 -0.02617 1.76007 hcoh1 2.12154 -0.00143 0.00292 0.03244 0.03535 2.15689 hcoh2 -2.06712 -0.00175 0.00294 0.03080 0.03374 -2.03339 hoch -1.09294 0.00027 -0.01353 -0.21903 -0.23256 -1.32550 ch1 2.07052 -0.00018 0.00054 0.00386 0.00440 2.07492 ch2 2.06860 -0.00023 -0.00029 -0.00367 -0.00396 2.06464 ch3 2.07304 -0.00022 0.00058 0.00253 0.00311 2.07615 ho 1.85237 -0.00085 0.00057 -0.00039 0.00017 1.85254 hco1 1.95143 0.00024 0.00062 0.01071 0.01133 1.96276 hco2 1.96316 -0.00143 0.00051 0.00862 0.00913 1.97229 hco3 1.87354 -0.00064 0.00025 -0.00809 -0.00784 1.86570 CO 2.66522 0.00021 0.00076 -0.01751 -0.01675 2.64847 CCl 6.17233 0.00018 -0.00359 0.01304 0.00946 6.18178 clcxo 1.22173 -0.01256 0.00000 0.00000 0.00000 1.22173 Item Value Threshold Converged? Maximum Force 0.002369 0.000450 NO RMS Force 0.001042 0.000300 NO Maximum Displacement 0.232560 0.001800 NO RMS Displacement 0.081195 0.001200 NO Predicted change in Energy=-1.623817D-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 1.401511( 1) 3 3 H 1 1.098002( 2) 2 112.458( 8) 4 4 H 1 1.092559( 3) 2 113.004( 9) 3 123.581( 14) 0 5 5 H 1 1.098649( 4) 2 106.897( 10) 3 -116.504( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.271258( 6) 6 104.383( 12) 2 70.000( 17) 0 8 7 H 2 0.980322( 7) 1 100.844( 13) 3 -75.946( 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 1.401511 3 1 1.014729 0.000000 -0.419442 4 1 -0.556253 -0.837836 -0.426965 5 1 -0.469125 0.940737 -0.319321 6 -1 -1.000000 0.000000 0.000000 7 17 0.812561 -2.977636 1.083771 8 1 0.233812 -0.933995 1.585950 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.401511 0.000000 3 H 1.098002 2.084597 0.000000 4 H 1.092559 2.086794 1.780453 0.000000 5 H 1.098649 2.016513 1.759782 1.783957 0.000000 6 X 1.000000 1.721695 2.057928 1.039798 1.126401 7 Cl 3.271258 3.102826 3.341681 2.955455 4.354886 8 H 1.855330 0.980322 2.346012 2.164549 2.763837 6 7 8 6 X 0.000000 7 Cl 3.650514 0.000000 8 H 2.215824 2.182568 0.000000 Interatomic angles: O2-C1-H3=112.4579 O2-C1-H4=113.0039 H3-C1-H4=108.7374 O2-C1-H5=106.8968 H3-C1-H5=106.4745 H4-C1-H5=109.0051 O2-C1-X6= 90. H3-C1-X6=157.5421 H4-C1-X6= 59.3942 H5-C1-X6= 64.7226 O2-C1-Cl7= 70.6522 H3-C1-Cl7= 84.0882 H4-C1-Cl7= 63.7627 H5-C1-Cl7=169.042 X6-C1-Cl7=104.3825 C1-O2-H8=100.8443 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 1.647723 -0.586745 -0.003673 2 8 1.409080 0.794282 0.003007 3 1 1.456497 -1.050177 0.973195 4 1 1.067791 -1.116583 -0.763039 5 1 2.717969 -0.724866 -0.209892 6 17 -1.578256 -0.044375 0.000844 7 1 0.429119 0.812213 -0.016637 ---------------------------------------------------------- Rotational constants (GHZ): 26.2767979 3.0942979 2.8172662 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 92.1738974692 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.707D-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) = -574.660671804 A.U. after 11 cycles Convg = 0.1950D-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 0.10795780D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37652777 words. Actual scratch disk usage= 37185101 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 = 0.1977369561D-01 E2= -0.7115532495D-01 alpha-beta T2 = 0.1173674418D+00 E2= -0.4574988582D+00 beta-beta T2 = 0.1977369561D-01 E2= -0.7115532495D-01 ANorm= 0.1075599755D+01 E2 = -0.5998095081D+00 EUMP2 = -0.57526048131234D+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= 2.89D-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 -0.001842370 0.016613793 -0.010015893 2 8 0.000230106 -0.009817457 0.003152337 3 1 0.000264570 -0.004070387 0.000497024 4 1 0.000998223 -0.001438086 0.000991661 5 1 -0.001311272 -0.000995796 -0.001014589 6 17 -0.000366529 0.000102906 0.001899472 7 1 0.002027272 -0.000394973 0.004489988 ------------------------------------------------------------------- Cartesian Forces: Max 0.016613793 RMS 0.005066018 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.007642( 1) 3 H 1 0.000055( 2) 2 -0.001163( 8) 4 H 1 0.000207( 3) 2 -0.002406( 9) 3 -0.003092( 14) 0 5 H 1 0.000002( 4) 2 0.002200( 10) 3 -0.003214( 15) 0 X 1 0.000000( 5) 2 0.003667( 11) 3 0.001904( 16) 0 6 Cl 1 0.000445( 6) 6 -0.003044( 12) 2 -0.010899( 17) 0 7 H 2 0.001705( 7) 1 0.007864( 13) 3 0.003404( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.010898922 RMS 0.004163219 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 6 5 Trust test=-1.40D+00 RLast= 3.14D-01 DXMaxT set to 1.50D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.17080 hoc 0.00930 0.18245 hcoh1 0.08556 0.00554 0.37106 hcoh2 0.13567 0.00479 -0.06949 0.47692 hoch -0.10652 -0.00499 -0.03408 -0.05699 0.08863 ch1 0.01440 0.00080 0.00421 0.01039 -0.00384 ch2 0.00370 -0.00012 0.00455 0.00951 -0.00615 ch3 0.00960 0.00273 0.00064 0.00300 -0.00308 ho 0.03912 0.00682 0.01108 0.02924 -0.02388 hco1 -0.01959 0.00670 -0.08682 0.02602 0.01593 hco2 0.06809 0.00642 0.05407 -0.01788 -0.04207 hco3 0.00364 0.00735 0.04804 -0.05183 -0.00465 CO -0.03483 0.00636 -0.00603 -0.02205 0.01330 CCl -0.00778 -0.00642 -0.00539 -0.00426 0.00613 clcxo -0.05269 -0.00702 -0.08448 -0.07722 0.02105 ch1 ch2 ch3 ho hco1 ch1 0.34600 ch2 0.00006 0.34723 ch3 -0.00105 -0.00085 0.34167 ho -0.00350 -0.00169 -0.00305 0.52241 hco1 -0.01020 -0.00869 -0.00294 -0.02868 0.31149 hco2 0.00128 0.00060 0.00078 0.00151 0.04180 hco3 -0.00677 -0.00483 -0.00371 -0.02415 0.04894 CO 0.00395 0.00172 0.00397 0.01693 0.02874 CCl -0.00071 -0.00036 -0.00193 -0.00625 -0.00653 clcxo 0.00296 0.00375 -0.00032 0.01057 0.00288 hco2 hco3 CO CCl clcxo hco2 0.32318 hco3 0.07044 0.31688 CO -0.00112 0.02416 0.41010 CCl -0.00806 -0.00658 0.00196 0.02022 clcxo -0.01366 0.09907 -0.00817 0.00677 0.34226 Eigenvalues --- 0.00912 0.01927 0.11177 0.18099 0.20239 Eigenvalues --- 0.24502 0.33171 0.34362 0.34693 0.37463 Eigenvalues --- 0.44247 0.48817 0.53456 0.598391000.00000 RFO step: Lambda=-7.54186992D-05. Quartic linear search produced a step of -0.70707. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.82182 -0.00304 0.14325 -0.02298 0.12027 1.94209 hoc 1.76007 0.00786 0.01851 0.00988 0.02839 1.78845 hcoh1 2.15689 -0.00309 -0.02500 -0.00154 -0.02654 2.13035 hcoh2 -2.03339 -0.00321 -0.02385 0.00015 -0.02370 -2.05709 hoch -1.32550 0.00340 0.16444 -0.01586 0.14857 -1.17693 ch1 2.07492 0.00005 -0.00311 0.00042 -0.00270 2.07222 ch2 2.06464 0.00021 0.00280 -0.00035 0.00246 2.06709 ch3 2.07615 0.00000 -0.00220 -0.00001 -0.00220 2.07394 ho 1.85254 0.00170 -0.00012 0.00065 0.00053 1.85307 hco1 1.96276 -0.00116 -0.00801 -0.00188 -0.00988 1.95288 hco2 1.97229 -0.00241 -0.00646 -0.00225 -0.00871 1.96358 hco3 1.86570 0.00220 0.00554 0.00140 0.00694 1.87265 CO 2.64847 0.00764 0.01185 0.00419 0.01603 2.66450 CCl 6.18178 0.00044 -0.00669 0.01011 0.00343 6.18521 clcxo 1.22173 -0.01090 0.00000 0.00000 0.00000 1.22173 Item Value Threshold Converged? Maximum Force 0.007864 0.000450 NO RMS Force 0.003547 0.000300 NO Maximum Displacement 0.148572 0.001800 NO RMS Displacement 0.051069 0.001200 NO Predicted change in Energy=-8.572595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.409995( 1) 3 3 H 1 1.096574( 2) 2 111.892( 8) 4 4 H 1 1.093859( 3) 2 112.505( 9) 3 122.060( 14) 0 5 5 H 1 1.097482( 4) 2 107.295( 10) 3 -117.862( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.273072( 6) 6 111.274( 12) 2 70.000( 17) 0 8 7 H 2 0.980601( 7) 1 102.471( 13) 3 -67.433( 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 1.409995 3 1 1.017501 0.000000 -0.408860 4 1 -0.536414 -0.856440 -0.418685 5 1 -0.489718 0.926388 -0.326266 6 -1 -1.000000 0.000000 0.000000 7 17 1.187538 -2.866101 1.043176 8 1 0.367439 -0.884153 1.621749 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409995 0.000000 3 H 1.096574 2.084116 0.000000 4 H 1.093859 2.089330 1.774328 0.000000 5 H 1.097482 2.027959 1.771081 1.785832 0.000000 6 X 1.000000 1.728608 2.058513 1.060047 1.106811 7 Cl 3.273072 3.123994 3.217430 3.024531 4.367097 8 H 1.883297 0.980601 2.308177 2.231836 2.794198 6 7 8 6 X 0.000000 7 Cl 3.753408 0.000000 8 H 2.298192 2.221582 0.000000 Interatomic angles: O2-C1-H3=111.8916 O2-C1-H4=112.5047 H3-C1-H4=108.1987 O2-C1-H5=107.2947 H3-C1-H5=107.6499 H4-C1-H5=109.1646 O2-C1-X6= 90. H3-C1-X6=158.1084 H4-C1-X6= 60.634 H5-C1-X6= 63.4986 O2-C1-Cl7= 71.4148 H3-C1-Cl7= 77.4187 H4-C1-Cl7= 67.3136 H5-C1-Cl7=174.7436 X6-C1-Cl7=111.2735 C1-O2-H8=102.4709 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 1.643294 -0.597511 -0.002487 2 8 1.427169 0.795819 -0.000011 3 1 1.321606 -1.062829 0.936912 4 1 1.128055 -1.099661 -0.826442 5 1 2.724209 -0.759839 -0.101176 6 17 -1.582326 -0.042204 0.000239 7 1 0.448562 0.858307 0.001652 ---------------------------------------------------------- Rotational constants (GHZ): 25.8675141 3.0772014 2.7982758 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 91.8107686065 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.787D-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) = -574.661417537 A.U. after 10 cycles Convg = 0.7230D-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 0.10659471D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37648140 words. Actual scratch disk usage= 37180559 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 = 0.1975168021D-01 E2= -0.7102389063D-01 alpha-beta T2 = 0.1174396415D+00 E2= -0.4573418142D+00 beta-beta T2 = 0.1975168021D-01 E2= -0.7102389063D-01 ANorm= 0.1075612849D+01 E2 = -0.5993895955D+00 EUMP2 = -0.57526080713266D+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= 3.86D-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 -0.000876913 0.008932588 -0.003354619 2 8 0.001130978 -0.006251649 0.000929697 3 1 -0.000192330 -0.002417947 -0.000015589 4 1 0.000788901 -0.000630427 0.000692791 5 1 -0.000837414 -0.000737677 0.000353211 6 17 -0.000196784 0.000371983 0.002142066 7 1 0.000183562 0.000733130 -0.000747558 ------------------------------------------------------------------- Cartesian Forces: Max 0.008932588 RMS 0.002651948 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000182( 1) 3 H 1 -0.000173( 2) 2 0.000179( 8) 4 H 1 -0.000158( 3) 2 -0.001414( 9) 3 -0.001916( 14) 0 5 H 1 -0.000354( 4) 2 -0.000539( 10) 3 -0.002149( 15) 0 X 1 0.000000( 5) 2 0.005195( 11) 3 0.000231( 16) 0 6 Cl 1 0.000286( 6) 6 -0.001994( 12) 2 -0.012335( 17) 0 7 H 2 -0.000754( 7) 1 -0.001110( 13) 3 0.000816( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.012335040 RMS 0.003304375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 6 5 7 Trust test= 1.15D+00 RLast= 1.19D-01 DXMaxT set to 2.12D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.15241 hoc 0.01288 0.18597 hcoh1 0.07804 0.00654 0.37221 hcoh2 0.12760 0.00628 -0.06807 0.47865 hoch -0.11098 -0.00263 -0.04163 -0.06538 0.09659 ch1 0.01413 0.00096 0.00439 0.01060 -0.00423 ch2 0.00323 0.00013 0.00438 0.00933 -0.00621 ch3 0.00857 0.00305 0.00080 0.00323 -0.00403 ho 0.03828 0.00790 0.01102 0.02927 -0.02417 hco1 -0.01981 0.00600 -0.08675 0.02605 0.01544 hco2 0.06189 0.00740 0.05429 -0.01752 -0.04752 hco3 0.00374 0.00846 0.04793 -0.05186 -0.00407 CO -0.02837 0.00751 -0.00652 -0.02240 0.01962 CCl -0.00499 -0.00593 -0.00403 -0.00277 0.00671 clcxo -0.04775 -0.00775 -0.08500 -0.07785 0.02570 ch1 ch2 ch3 ho hco1 ch1 0.34602 ch2 0.00005 0.34721 ch3 -0.00101 -0.00086 0.34170 ho -0.00350 -0.00174 -0.00300 0.52235 hco1 -0.01022 -0.00873 -0.00297 -0.02885 0.31161 hco2 0.00135 0.00041 0.00082 0.00131 0.04181 hco3 -0.00677 -0.00484 -0.00366 -0.02409 0.04873 CO 0.00391 0.00194 0.00397 0.01740 0.02833 CCl -0.00061 -0.00022 -0.00169 -0.00573 -0.00665 clcxo 0.00283 0.00381 -0.00040 0.01043 0.00283 hco2 hco3 CO CCl clcxo hco2 0.32287 hco3 0.07029 0.31704 CO -0.00089 0.02474 0.41075 CCl -0.00695 -0.00621 0.00165 0.01980 clcxo -0.01369 0.09899 -0.00824 0.00610 0.34226 Eigenvalues --- 0.00543 0.01939 0.11225 0.18420 0.20238 Eigenvalues --- 0.24519 0.33167 0.34361 0.34692 0.37487 Eigenvalues --- 0.44291 0.48575 0.53406 0.596571000.00000 RFO step: Lambda=-4.90965593D-05. Quartic linear search produced a step of 0.76060. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.94209 -0.00199 -0.06261 0.01207 -0.05055 1.89154 hoc 1.78845 -0.00111 0.00169 -0.00606 -0.00438 1.78408 hcoh1 2.13035 -0.00192 0.00670 -0.00760 -0.00089 2.12946 hcoh2 -2.05709 -0.00215 0.00763 -0.00723 0.00040 -2.05668 hoch -1.17693 0.00082 -0.06388 0.01541 -0.04847 -1.22540 ch1 2.07222 -0.00017 0.00130 -0.00046 0.00084 2.07306 ch2 2.06709 -0.00016 -0.00115 0.00015 -0.00100 2.06610 ch3 2.07394 -0.00035 0.00069 -0.00127 -0.00059 2.07335 ho 1.85307 -0.00075 0.00053 -0.00074 -0.00021 1.85285 hco1 1.95288 0.00018 0.00110 -0.00036 0.00073 1.95361 hco2 1.96358 -0.00141 0.00032 -0.00300 -0.00268 1.96090 hco3 1.87265 -0.00054 -0.00068 -0.00043 -0.00112 1.87153 CO 2.66450 0.00018 -0.00055 0.00013 -0.00042 2.66408 CCl 6.18521 0.00029 0.00980 0.01059 0.02039 6.20560 clcxo 1.22173 -0.01234 0.00000 0.00000 0.00000 1.22173 Item Value Threshold Converged? Maximum Force 0.002149 0.000450 NO RMS Force 0.001113 0.000300 NO Maximum Displacement 0.050545 0.001800 NO RMS Displacement 0.018888 0.001200 NO Predicted change in Energy=-4.888190D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.409773( 1) 3 3 H 1 1.097018( 2) 2 111.934( 8) 4 4 H 1 1.093330( 3) 2 112.351( 9) 3 122.009( 14) 0 5 5 H 1 1.097172( 4) 2 107.231( 10) 3 -117.839( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.283860( 6) 6 108.377( 12) 2 70.000( 17) 0 8 7 H 2 0.980488( 7) 1 102.220( 13) 3 -70.210( 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 1.409773 3 1 1.017612 0.000000 -0.409772 4 1 -0.535982 -0.857451 -0.415779 5 1 -0.489374 0.926645 -0.325004 6 -1 -1.000000 0.000000 0.000000 7 17 1.035323 -2.928442 1.065866 8 1 0.324442 -0.901677 1.617312 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409773 0.000000 3 H 1.097018 2.084773 0.000000 4 H 1.093330 2.086896 1.774518 0.000000 5 H 1.097172 2.026724 1.771120 1.787012 0.000000 6 X 1.000000 1.728427 2.058804 1.059909 1.106814 7 Cl 3.283860 3.125050 3.279267 2.992202 4.372747 8 H 1.879889 0.980488 2.324344 2.208108 2.788844 6 7 8 6 X 0.000000 7 Cl 3.722147 0.000000 8 H 2.276591 2.217480 0.000000 Interatomic angles: O2-C1-H3=111.9337 O2-C1-H4=112.3514 H3-C1-H4=108.2217 O2-C1-H5=107.2307 H3-C1-H5=107.6439 H4-C1-H5=109.333 O2-C1-X6= 90. H3-C1-X6=158.0663 H4-C1-X6= 60.6444 H5-C1-X6= 63.5106 O2-C1-Cl7= 71.06 H3-C1-Cl7= 80.1415 H4-C1-Cl7= 65.0779 H5-C1-Cl7=171.8643 X6-C1-Cl7=108.3775 C1-O2-H8=102.2202 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 1.651421 -0.595276 -0.002575 2 8 1.424554 0.796120 0.000089 3 1 1.383105 -1.056045 0.956147 4 1 1.096354 -1.105534 -0.794350 5 1 2.726901 -0.748922 -0.155948 6 17 -1.585689 -0.043149 0.000167 7 1 0.445391 0.846736 0.006045 ---------------------------------------------------------- Rotational constants (GHZ): 25.9481931 3.0646120 2.7887499 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 91.7445671813 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.780D-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) = -574.661458345 A.U. after 9 cycles Convg = 0.9792D-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 0.10695060D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37648140 words. Actual scratch disk usage= 37180559 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 = 0.1975296938D-01 E2= -0.7103184508D-01 alpha-beta T2 = 0.1174320598D+00 E2= -0.4573432559D+00 beta-beta T2 = 0.1975296938D-01 E2= -0.7103184508D-01 ANorm= 0.1075610524D+01 E2 = -0.5994069461D+00 EUMP2 = -0.57526086529134D+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= 2.86D-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 -0.000902100 0.009184535 -0.003240074 2 8 0.001043583 -0.006636017 0.000731825 3 1 -0.000126374 -0.002317806 -0.000055265 4 1 0.000622702 -0.000592868 0.000451244 5 1 -0.000808447 -0.000649449 -0.000098101 6 17 -0.000199485 0.000509512 0.002033767 7 1 0.000370122 0.000502093 0.000176604 ------------------------------------------------------------------- Cartesian Forces: Max 0.009184535 RMS 0.002704528 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000908( 1) 3 H 1 -0.000097( 2) 2 0.000204( 8) 4 H 1 -0.000012( 3) 2 -0.000998( 9) 3 -0.001609( 14) 0 5 H 1 -0.000159( 4) 2 0.000315( 10) 3 -0.002016( 15) 0 X 1 0.000000( 5) 2 0.004381( 11) 3 0.000107( 16) 0 6 Cl 1 0.000143( 6) 6 -0.001599( 12) 2 -0.012281( 17) 0 7 H 2 -0.000302( 7) 1 0.000456( 13) 3 0.000938( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.012281029 RMS 0.003183605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 6 5 7 8 Trust test= 1.19D+00 RLast= 7.32D-02 DXMaxT set to 2.19D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.12687 hoc 0.01562 0.19018 hcoh1 0.06128 0.00819 0.36416 hcoh2 0.10891 0.00900 -0.07549 0.47233 hoch -0.11103 -0.00216 -0.04644 -0.07295 0.10507 ch1 0.01330 0.00129 0.00418 0.01055 -0.00471 ch2 0.00258 0.00043 0.00388 0.00886 -0.00609 ch3 0.00644 0.00346 -0.00041 0.00212 -0.00437 ho 0.03486 0.00957 0.00959 0.02833 -0.02529 hco1 -0.01903 0.00483 -0.08748 0.02496 0.01704 hco2 0.05073 0.00883 0.04870 -0.02272 -0.05057 hco3 0.00482 0.00980 0.04779 -0.05172 -0.00280 CO -0.02059 0.00867 -0.00347 -0.01913 0.02299 CCl 0.00592 -0.00275 0.00828 0.01170 -0.00047 clcxo -0.03984 -0.00936 -0.08313 -0.07663 0.03071 ch1 ch2 ch3 ho hco1 ch1 0.34604 ch2 0.00003 0.34719 ch3 -0.00104 -0.00092 0.34153 ho -0.00345 -0.00180 -0.00316 0.52248 hco1 -0.01037 -0.00880 -0.00312 -0.02942 0.31192 hco2 0.00118 0.00007 0.00000 0.00031 0.04130 hco3 -0.00675 -0.00480 -0.00362 -0.02381 0.04831 CO 0.00411 0.00228 0.00450 0.01858 0.02809 CCl 0.00039 0.00040 0.00016 -0.00174 -0.00803 clcxo 0.00272 0.00395 -0.00014 0.01036 0.00337 hco2 hco3 CO CCl clcxo hco2 0.31903 hco3 0.07025 0.31732 CO 0.00149 0.02543 0.41007 CCl 0.00132 -0.00513 -0.00126 0.01798 clcxo -0.01233 0.09869 -0.00945 -0.00003 0.34226 Eigenvalues --- 0.00178 0.01762 0.11267 0.18771 0.20122 Eigenvalues --- 0.24532 0.33150 0.34339 0.34692 0.37514 Eigenvalues --- 0.44224 0.46719 0.53173 0.587761000.00000 RFO step: Lambda=-5.79447361D-05. Quartic linear search produced a step of 1.06580. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.89154 -0.00160 -0.05387 -0.03328 -0.08715 1.80439 hoc 1.78408 0.00046 -0.00466 0.01364 0.00898 1.79305 hcoh1 2.12946 -0.00161 -0.00095 -0.00301 -0.00396 2.12550 hcoh2 -2.05668 -0.00202 0.00043 -0.00125 -0.00082 -2.05750 hoch -1.22540 0.00094 -0.05166 -0.02802 -0.07968 -1.30508 ch1 2.07306 -0.00010 0.00089 0.00090 0.00179 2.07486 ch2 2.06610 -0.00001 -0.00106 0.00023 -0.00084 2.06526 ch3 2.07335 -0.00016 -0.00063 0.00028 -0.00034 2.07301 ho 1.85285 -0.00030 -0.00023 0.00118 0.00095 1.85381 hco1 1.95361 0.00020 0.00078 -0.00093 -0.00014 1.95347 hco2 1.96090 -0.00100 -0.00285 -0.00187 -0.00473 1.95618 hco3 1.87153 0.00032 -0.00119 0.00460 0.00341 1.87494 CO 2.66408 0.00091 -0.00045 0.00340 0.00295 2.66703 CCl 6.20560 0.00014 0.02173 0.01572 0.03745 6.24305 clcxo 1.22173 -0.01228 0.00000 0.00000 0.00000 1.22173 Item Value Threshold Converged? Maximum Force 0.002016 0.000450 NO RMS Force 0.000941 0.000300 NO Maximum Displacement 0.087154 0.001800 NO RMS Displacement 0.032137 0.001200 NO Predicted change in Energy=-5.058868D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.411333( 1) 3 3 H 1 1.097967( 2) 2 111.925( 8) 4 4 H 1 1.092887( 3) 2 112.081( 9) 3 121.782( 14) 0 5 5 H 1 1.096989( 4) 2 107.426( 10) 3 -117.886( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.303678( 6) 6 103.384( 12) 2 70.000( 17) 0 8 7 H 2 0.980992( 7) 1 102.734( 13) 3 -74.776( 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 1.411333 3 1 1.018552 0.000000 -0.409980 4 1 -0.533397 -0.860877 -0.410827 5 1 -0.489530 0.925106 -0.328518 6 -1 -1.000000 0.000000 0.000000 7 17 0.764718 -3.020128 1.099237 8 1 0.251271 -0.923281 1.627576 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411333 0.000000 3 H 1.097967 2.086775 0.000000 4 H 1.092887 2.084680 1.774727 0.000000 5 H 1.096989 2.030405 1.771093 1.788417 0.000000 6 X 1.000000 1.729700 2.059766 1.061888 1.106492 7 Cl 3.303678 3.131034 3.385755 2.937306 4.379098 8 H 1.888012 0.980992 2.364910 2.185106 2.791348 6 7 8 6 X 0.000000 7 Cl 3.666569 0.000000 8 H 2.251029 2.222507 0.000000 Interatomic angles: O2-C1-H3=111.9254 O2-C1-H4=112.0806 H3-C1-H4=108.2038 O2-C1-H5=107.4259 H3-C1-H5=107.5868 H4-C1-H5=109.5065 O2-C1-X6= 90. H3-C1-X6=158.0746 H4-C1-X6= 60.7867 H5-C1-X6= 63.4967 O2-C1-Cl7= 70.5654 H3-C1-Cl7= 84.8082 H4-C1-Cl7= 61.1806 H5-C1-Cl7=166.8739 X6-C1-Cl7=103.3839 C1-O2-H8=102.7345 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 1.665219 -0.593257 -0.002582 2 8 1.423072 0.797147 -0.000353 3 1 1.489770 -1.041545 0.984224 4 1 1.042147 -1.117612 -0.731440 5 1 2.723338 -0.742044 -0.250837 6 17 -1.592623 -0.044850 -0.000048 7 1 0.443454 0.846010 0.017188 ---------------------------------------------------------- Rotational constants (GHZ): 25.9681322 3.0386461 2.7673776 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 91.5240601411 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.812D-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) = -574.661595296 A.U. after 10 cycles Convg = 0.3621D-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 0.10629057D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37657432 words. Actual scratch disk usage= 37189685 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 = 0.1975277248D-01 E2= -0.7101021608D-01 alpha-beta T2 = 0.1174542096D+00 E2= -0.4572936979D+00 beta-beta T2 = 0.1975277248D-01 E2= -0.7101021608D-01 ANorm= 0.1075620637D+01 E2 = -0.5993141301D+00 EUMP2 = -0.57526090942563D+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= 2.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261412 0.007729721 -0.001963199 2 8 0.000588472 -0.006252783 0.000439064 3 1 -0.000184385 -0.002101154 0.000030633 4 1 0.000486401 -0.000382267 0.000328445 5 1 -0.000703095 -0.000567483 0.000099050 6 17 -0.000093901 0.000627778 0.002009898 7 1 0.000167920 0.000946187 -0.000943892 ------------------------------------------------------------------- Cartesian Forces: Max 0.007729721 RMS 0.002343492 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000505( 1) 3 H 1 -0.000182( 2) 2 0.000084( 8) 4 H 1 -0.000060( 3) 2 -0.000682( 9) 3 -0.001177( 14) 0 5 H 1 -0.000194( 4) 2 -0.000089( 10) 3 -0.001754( 15) 0 X 1 0.000000( 5) 2 0.003100( 11) 3 -0.000371( 16) 0 6 Cl 1 0.000073( 6) 6 -0.000711( 12) 2 -0.012775( 17) 0 7 H 2 -0.001056( 7) 1 -0.001352( 13) 3 0.000742( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.012774976 RMS 0.003181714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 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 6 5 7 8 9 Trust test= 8.72D-01 RLast= 1.24D-01 DXMaxT set to 3.10D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.10982 hoc 0.02041 0.20657 hcoh1 0.03644 0.01879 0.33043 hcoh2 0.08265 0.02594 -0.10943 0.44022 hoch -0.09607 -0.01388 -0.02630 -0.05487 0.09336 ch1 0.01181 0.00316 0.00256 0.00935 -0.00415 ch2 0.00216 0.00147 0.00330 0.00853 -0.00583 ch3 0.00328 0.00548 -0.00466 -0.00194 -0.00192 ho 0.02803 0.01771 0.00323 0.02386 -0.02415 hco1 -0.02116 0.00035 -0.09024 0.02048 0.01945 hco2 0.03646 0.01678 0.02871 -0.04232 -0.03864 hco3 0.00746 0.01400 0.05108 -0.04679 -0.00516 CO -0.01371 0.01092 0.00899 -0.00462 0.01285 CCl 0.02995 0.01361 0.04146 0.05387 -0.02486 clcxo -0.03308 -0.01888 -0.07406 -0.06969 0.02665 ch1 ch2 ch3 ho hco1 ch1 0.34605 ch2 0.00005 0.34721 ch3 -0.00120 -0.00096 0.34102 ho -0.00331 -0.00166 -0.00375 0.52320 hco1 -0.01085 -0.00909 -0.00365 -0.03155 0.31321 hco2 0.00030 -0.00021 -0.00246 -0.00304 0.03916 hco3 -0.00626 -0.00452 -0.00302 -0.02156 0.04717 CO 0.00519 0.00280 0.00628 0.02291 0.02746 CCl 0.00372 0.00205 0.00525 0.01297 -0.01257 clcxo 0.00273 0.00382 0.00077 0.01008 0.00601 hco2 hco3 CO CCl clcxo hco2 0.30736 hco3 0.07262 0.31832 CO 0.00940 0.02600 0.40719 CCl 0.02325 -0.00185 -0.00468 0.02071 clcxo -0.00760 0.09609 -0.01486 -0.01825 0.34226 Eigenvalues --- 0.00054 0.00434 0.11329 0.18613 0.20060 Eigenvalues --- 0.24441 0.33096 0.34246 0.34689 0.37691 Eigenvalues --- 0.40416 0.44663 0.53110 0.576251000.00000 RFO step: Lambda=-4.81003042D-04. Quartic linear search produced a step of -0.00298. Maximum step size ( 0.310) exceeded in Quadratic search. -- Step size scaled by 0.480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.80439 -0.00071 0.00026 0.05067 0.05093 1.85532 hoc 1.79305 -0.00135 -0.00003 -0.00924 -0.00926 1.78379 hcoh1 2.12550 -0.00118 0.00001 -0.05479 -0.05478 2.07072 hcoh2 -2.05750 -0.00175 0.00000 -0.05243 -0.05243 -2.10992 hoch -1.30508 0.00074 0.00024 0.07611 0.07634 -1.22874 ch1 2.07486 -0.00018 -0.00001 -0.00233 -0.00234 2.07252 ch2 2.06526 -0.00006 0.00000 0.00098 0.00098 2.06624 ch3 2.07301 -0.00019 0.00000 -0.00602 -0.00602 2.06699 ho 1.85381 -0.00106 0.00000 -0.00455 -0.00455 1.84925 hco1 1.95347 0.00008 0.00000 -0.00073 -0.00073 1.95274 hco2 1.95618 -0.00068 0.00001 -0.02352 -0.02351 1.93267 hco3 1.87494 -0.00009 -0.00001 0.00791 0.00790 1.88284 CO 2.66703 -0.00050 -0.00001 0.00345 0.00344 2.67047 CCl 6.24305 0.00007 -0.00011 0.29717 0.29706 6.54011 clcxo 1.22173 -0.01277 0.00000 0.00000 0.00000 1.22173 Item Value Threshold Converged? Maximum Force 0.001754 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.297063 0.001800 NO RMS Displacement 0.082944 0.001200 NO Predicted change in Energy=-3.067183D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.413153( 1) 3 3 H 1 1.096731( 2) 2 111.884( 8) 4 4 H 1 1.093406( 3) 2 110.734( 9) 3 118.644( 14) 0 5 5 H 1 1.093804( 4) 2 107.879( 10) 3 -120.890( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.460877( 6) 6 106.302( 12) 2 70.000( 17) 0 8 7 H 2 0.978584( 7) 1 102.204( 13) 3 -70.401( 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 1.413153 3 1 1.017702 0.000000 -0.408780 4 1 -0.490189 -0.897445 -0.387096 5 1 -0.534428 0.893325 -0.335803 6 -1 -1.000000 0.000000 0.000000 7 17 0.971465 -3.121410 1.136100 8 1 0.320827 -0.901057 1.620015 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413153 0.000000 3 H 1.096731 2.086901 0.000000 4 H 1.093406 2.070408 1.754883 0.000000 5 H 1.093804 2.035311 1.792335 1.792051 0.000000 6 X 1.000000 1.731185 2.058694 1.102342 1.061862 7 Cl 3.460877 3.280809 3.483102 3.066363 4.533466 8 H 1.881298 0.978584 2.326703 2.164776 2.788637 6 7 8 6 X 0.000000 7 Cl 3.862719 0.000000 8 H 2.276167 2.363783 0.000000 Interatomic angles: O2-C1-H3=111.8838 O2-C1-H4=110.7339 H3-C1-H4=106.5023 O2-C1-H5=107.8788 H3-C1-H5=109.8135 H4-C1-H5=110.0359 O2-C1-X6= 90. H3-C1-X6=158.1162 H4-C1-X6= 63.3644 H5-C1-X6= 60.7517 O2-C1-Cl7= 70.8362 H3-C1-Cl7= 82.0611 H4-C1-Cl7= 60.1181 H5-C1-Cl7=167.0418 X6-C1-Cl7=106.3019 C1-O2-H8=102.2038 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 1.744344 -0.596718 -0.000529 2 8 1.500483 0.795235 -0.001062 3 1 1.516923 -1.051195 0.971349 4 1 1.110632 -1.101013 -0.735126 5 1 2.798915 -0.752976 -0.245213 6 17 -1.671754 -0.041792 -0.000986 7 1 0.523429 0.834088 0.037422 ---------------------------------------------------------- Rotational constants (GHZ): 26.0281105 2.7641033 2.5378333 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 89.2355604799 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.887D-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) = -574.662591741 A.U. after 10 cycles Convg = 0.4148D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10511961D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37601680 words. Actual scratch disk usage= 37134749 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 = 0.1960447063D-01 E2= -0.7064211120D-01 alpha-beta T2 = 0.1171179512D+00 E2= -0.4564080127D+00 beta-beta T2 = 0.1960447063D-01 E2= -0.7064211120D-01 ANorm= 0.1075326412D+01 E2 = -0.5976922351D+00 EUMP2 = -0.57526028397572D+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= 2.87D-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 -0.000633819 -0.001528295 -0.000677989 2 8 0.003264028 -0.006696516 0.000017870 3 1 0.000275399 0.002245372 -0.000289930 4 1 -0.001591882 0.000637394 -0.001308876 5 1 0.000527135 0.000497135 -0.000637417 6 17 -0.000970945 0.003769718 0.001245560 7 1 -0.000869915 0.001075192 0.001650781 ------------------------------------------------------------------- Cartesian Forces: Max 0.006696516 RMS 0.002079650 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.001669( 1) 3 H 1 0.000364( 2) 2 0.000345( 8) 4 H 1 0.000654( 3) 2 0.002380( 9) 3 0.003290( 14) 0 5 H 1 0.000344( 4) 2 0.001155( 10) 3 0.001392( 15) 0 X 1 0.000000( 5) 2 0.004371( 11) 3 -0.001193( 16) 0 6 Cl 1 -0.003264( 6) 6 -0.000374( 12) 2 -0.015440( 17) 0 7 H 2 -0.000926( 7) 1 0.003494( 13) 3 -0.000829( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.015440349 RMS 0.004128639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 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 6 5 7 8 10 9 Trust test=-2.04D+01 RLast= 3.21D-01 DXMaxT set to 1.55D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.10690 hoc 0.02305 0.22141 hcoh1 0.02936 0.02064 0.32249 hcoh2 0.07636 0.03198 -0.11897 0.43029 hoch -0.09077 -0.01416 -0.02018 -0.04685 0.08831 ch1 0.01138 0.00402 0.00196 0.00884 -0.00363 ch2 0.00189 0.00210 0.00312 0.00847 -0.00572 ch3 0.00243 0.00619 -0.00579 -0.00314 -0.00098 ho 0.02711 0.02191 0.00017 0.02153 -0.02118 hco1 -0.02227 -0.00369 -0.09027 0.01922 0.01893 hco2 0.03229 0.01901 0.02362 -0.04793 -0.03476 hco3 0.00786 0.01733 0.05129 -0.04558 -0.00511 CO -0.01118 0.01566 0.01261 0.00081 0.01034 CCl 0.03346 0.01742 0.03610 0.05394 -0.02187 clcxo -0.03210 -0.02359 -0.06991 -0.06651 0.02279 ch1 ch2 ch3 ho hco1 ch1 0.34604 ch2 0.00006 0.34722 ch3 -0.00126 -0.00096 0.34087 ho -0.00335 -0.00159 -0.00403 0.52329 hco1 -0.01106 -0.00926 -0.00380 -0.03269 0.31436 hco2 -0.00004 -0.00033 -0.00314 -0.00462 0.03876 hco3 -0.00609 -0.00441 -0.00287 -0.02058 0.04622 CO 0.00572 0.00312 0.00692 0.02534 0.02613 CCl 0.00359 0.00147 0.00498 0.01638 -0.01585 clcxo 0.00282 0.00379 0.00119 0.01009 0.00737 hco2 hco3 CO CCl clcxo hco2 0.30419 hco3 0.07293 0.31904 CO 0.01201 0.02712 0.40765 CCl 0.02046 -0.00127 -0.00426 0.03543 clcxo -0.00548 0.09505 -0.01765 -0.02323 0.34226 Eigenvalues --- 0.00426 0.01542 0.11350 0.18502 0.20560 Eigenvalues --- 0.24418 0.33097 0.34193 0.34689 0.37800 Eigenvalues --- 0.38670 0.44836 0.53197 0.574711000.00000 RFO step: Lambda=-1.17396674D-05. Quartic linear search produced a step of -0.87788. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.85532 -0.00037 -0.04471 0.00028 -0.04443 1.81089 hoc 1.78379 0.00349 0.00813 -0.00224 0.00589 1.78968 hcoh1 2.07072 0.00329 0.04809 -0.00305 0.04504 2.11576 hcoh2 -2.10992 0.00139 0.04602 -0.00349 0.04254 -2.06739 hoch -1.22874 -0.00083 -0.06702 0.00270 -0.06432 -1.29306 ch1 2.07252 0.00036 0.00205 -0.00020 0.00185 2.07437 ch2 2.06624 0.00065 -0.00086 0.00023 -0.00063 2.06561 ch3 2.06699 0.00034 0.00528 -0.00043 0.00485 2.07184 ho 1.84925 -0.00093 0.00400 -0.00166 0.00234 1.85160 hco1 1.95274 0.00034 0.00064 -0.00059 0.00005 1.95279 hco2 1.93267 0.00238 0.02063 -0.00094 0.01970 1.95237 hco3 1.88284 0.00115 -0.00694 0.00056 -0.00638 1.87646 CO 2.67047 0.00167 -0.00302 -0.00033 -0.00335 2.66713 CCl 6.54011 -0.00326 -0.26078 -0.00024 -0.26102 6.27909 clcxo 1.22173 -0.01544 0.00000 0.00000 0.00000 1.22173 Item Value Threshold Converged? Maximum Force 0.003494 0.000450 NO RMS Force 0.001849 0.000300 NO Maximum Displacement 0.261023 0.001800 NO RMS Displacement 0.072383 0.001200 NO Predicted change in Energy=-4.070137D-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 1.411383( 1) 3 3 H 1 1.097710( 2) 2 111.886( 8) 4 4 H 1 1.093073( 3) 2 111.862( 9) 3 121.224( 14) 0 5 5 H 1 1.096373( 4) 2 107.513( 10) 3 -118.453( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.322750( 6) 6 103.757( 12) 2 70.000( 17) 0 8 7 H 2 0.979822( 7) 1 102.541( 13) 3 -74.087( 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 1.411383 3 1 1.018592 0.000000 -0.409191 4 1 -0.525882 -0.867513 -0.407036 5 1 -0.498135 0.919263 -0.329925 6 -1 -1.000000 0.000000 0.000000 7 17 0.790138 -3.032798 1.103848 8 1 0.262239 -0.919790 1.624144 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411383 0.000000 3 H 1.097710 2.086149 0.000000 4 H 1.093073 2.082253 1.771435 0.000000 5 H 1.096373 2.031092 1.775328 1.788654 0.000000 6 X 1.000000 1.729740 2.059648 1.069133 1.098073 7 Cl 3.322750 3.149089 3.396961 2.950109 4.397061 8 H 1.884842 0.979822 2.356382 2.179349 2.789027 6 7 8 6 X 0.000000 7 Cl 3.690656 0.000000 8 H 2.253244 2.239238 0.000000 Interatomic angles: O2-C1-H3=111.8864 O2-C1-H4=111.8624 H3-C1-H4=107.9157 O2-C1-H5=107.5131 H3-C1-H5=108.0247 H4-C1-H5=109.5599 O2-C1-X6= 90. H3-C1-X6=158.1136 H4-C1-X6= 61.2425 H5-C1-X6= 62.977 O2-C1-Cl7= 70.5971 H3-C1-Cl7= 84.4439 H4-C1-Cl7= 60.9038 H5-C1-Cl7=166.7313 X6-C1-Cl7=103.7565 C1-O2-H8=102.5413 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 1.674912 -0.593611 -0.002103 2 8 1.432547 0.796806 -0.000623 3 1 1.492582 -1.041803 0.983213 4 1 1.048114 -1.115268 -0.729981 5 1 2.731544 -0.744061 -0.252956 6 17 -1.602124 -0.044343 -0.000256 7 1 0.454030 0.842186 0.021685 ---------------------------------------------------------- Rotational constants (GHZ): 25.9888433 3.0034935 2.7383345 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 91.2506377653 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.813D-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) = -574.661863156 A.U. after 10 cycles Convg = 0.3617D-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 0.10642003D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37657432 words. Actual scratch disk usage= 37189727 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 = 0.1972953148D-01 E2= -0.7095950146D-01 alpha-beta T2 = 0.1173829677D+00 E2= -0.4571505126D+00 beta-beta T2 = 0.1972953148D-01 E2= -0.7095950146D-01 ANorm= 0.1075565912D+01 E2 = -0.5990695155D+00 EUMP2 = -0.57526093267119D+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= 3.27D-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 -0.000485291 0.006177377 -0.001931747 2 8 0.000839452 -0.005786070 0.000215754 3 1 -0.000109710 -0.001305493 -0.000117698 4 1 0.000203429 -0.000171535 0.000118668 5 1 -0.000410784 -0.000301918 -0.000075092 6 17 -0.000188155 0.001142007 0.001885789 7 1 0.000151059 0.000245633 -0.000095675 ------------------------------------------------------------------- Cartesian Forces: Max 0.006177377 RMS 0.001993151 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000120( 1) 3 H 1 -0.000058( 2) 2 0.000311( 8) 4 H 1 -0.000006( 3) 2 -0.000259( 9) 3 -0.000504( 14) 0 5 H 1 -0.000044( 4) 2 0.000192( 10) 3 -0.000998( 15) 0 X 1 0.000000( 5) 2 0.003208( 11) 3 -0.000627( 16) 0 6 Cl 1 -0.000461( 6) 6 -0.000508( 12) 2 -0.013190( 17) 0 7 H 2 -0.000211( 7) 1 -0.000095( 13) 3 0.000384( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.013189950 RMS 0.003221477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 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 6 5 7 8 10 9 11 Trust test= 5.71D+02 RLast= 4.14D-02 DXMaxT set to 1.55D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.10633 hoc 0.02602 0.22685 hcoh1 0.02687 0.02273 0.31871 hcoh2 0.07351 0.03524 -0.12475 0.42301 hoch -0.08826 -0.01301 -0.01611 -0.04167 0.08533 ch1 0.01131 0.00428 0.00165 0.00851 -0.00323 ch2 0.00203 0.00233 0.00320 0.00862 -0.00556 ch3 0.00223 0.00658 -0.00618 -0.00373 -0.00041 ho 0.02678 0.02322 -0.00129 0.01993 -0.01948 hco1 -0.02258 -0.00507 -0.08972 0.01913 0.01850 hco2 0.03138 0.02052 0.02171 -0.05067 -0.03232 hco3 0.00907 0.01813 0.05258 -0.04377 -0.00510 CO -0.00937 0.01745 0.01489 0.00386 0.00960 CCl 0.03511 0.00922 0.03180 0.05528 -0.02092 clcxo -0.03163 -0.02506 -0.06737 -0.06430 0.02080 ch1 ch2 ch3 ho hco1 ch1 0.34601 ch2 0.00006 0.34721 ch3 -0.00129 -0.00095 0.34084 ho -0.00343 -0.00157 -0.00416 0.52301 hco1 -0.01113 -0.00935 -0.00376 -0.03294 0.31502 hco2 -0.00022 -0.00031 -0.00333 -0.00536 0.03884 hco3 -0.00603 -0.00444 -0.00271 -0.02013 0.04583 CO 0.00595 0.00324 0.00724 0.02635 0.02560 CCl 0.00306 0.00042 0.00404 0.01609 -0.01880 clcxo 0.00292 0.00375 0.00147 0.01046 0.00802 hco2 hco3 CO CCl clcxo hco2 0.30318 hco3 0.07348 0.31875 CO 0.01343 0.02726 0.40767 CCl 0.01652 -0.00590 -0.00770 0.04012 clcxo -0.00429 0.09452 -0.01879 -0.02683 0.34226 Eigenvalues --- 0.00415 0.01984 0.11345 0.18216 0.20779 Eigenvalues --- 0.24393 0.33072 0.34150 0.34687 0.37604 Eigenvalues --- 0.38084 0.44927 0.53220 0.573261000.00000 RFO step: Lambda=-6.89582930D-06. Quartic linear search produced a step of 0.03321. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.81089 -0.00051 0.00022 0.00481 0.00503 1.81592 hoc 1.78968 -0.00009 -0.00011 0.00037 0.00026 1.78994 hcoh1 2.11576 -0.00050 -0.00032 -0.00152 -0.00184 2.11391 hcoh2 -2.06739 -0.00100 -0.00033 -0.00191 -0.00224 -2.06963 hoch -1.29306 0.00038 0.00040 0.00574 0.00613 -1.28692 ch1 2.07437 -0.00006 -0.00002 -0.00012 -0.00014 2.07423 ch2 2.06561 -0.00001 0.00001 0.00013 0.00014 2.06575 ch3 2.07184 -0.00004 -0.00004 -0.00009 -0.00013 2.07171 ho 1.85160 -0.00021 -0.00007 -0.00004 -0.00012 1.85148 hco1 1.95279 0.00031 -0.00002 0.00016 0.00014 1.95292 hco2 1.95237 -0.00026 -0.00013 -0.00059 -0.00072 1.95165 hco3 1.87646 0.00019 0.00005 0.00048 0.00053 1.87699 CO 2.66713 0.00012 0.00000 0.00019 0.00020 2.66732 CCl 6.27909 -0.00046 0.00120 -0.00891 -0.00771 6.27137 clcxo 1.22173 -0.01319 0.00000 0.00000 0.00000 1.22173 Item Value Threshold Converged? Maximum Force 0.000998 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.007715 0.001800 NO RMS Displacement 0.002965 0.001200 NO Predicted change in Energy=-3.471153D-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 1.411487( 1) 3 3 H 1 1.097637( 2) 2 111.894( 8) 4 4 H 1 1.093148( 3) 2 111.821( 9) 3 121.118( 14) 0 5 5 H 1 1.096303( 4) 2 107.544( 10) 3 -118.581( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.318667( 6) 6 104.045( 12) 2 70.000( 17) 0 8 7 H 2 0.979760( 7) 1 102.556( 13) 3 -73.735( 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 1.411487 3 1 1.018469 0.000000 -0.409303 4 1 -0.524469 -0.868791 -0.406334 5 1 -0.500080 0.917931 -0.330460 6 -1 -1.000000 0.000000 0.000000 7 17 0.805372 -3.025304 1.101120 8 1 0.267845 -0.918054 1.624479 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411487 0.000000 3 H 1.097637 2.086277 0.000000 4 H 1.093148 2.081907 1.770723 0.000000 5 H 1.096303 2.031515 1.776177 1.788498 0.000000 6 X 1.000000 1.729825 2.059549 1.070530 1.096230 7 Cl 3.318667 3.146016 3.388104 2.948125 4.393487 8 H 1.885072 0.979760 2.354257 2.180456 2.789684 6 7 8 6 X 0.000000 7 Cl 3.691111 0.000000 8 H 2.255922 2.236815 0.000000 Interatomic angles: O2-C1-H3=111.8942 O2-C1-H4=111.8211 H3-C1-H4=107.8524 O2-C1-H5=107.5436 H3-C1-H5=108.1104 H4-C1-H5=109.5454 O2-C1-X6= 90. H3-C1-X6=158.1058 H4-C1-X6= 61.3291 H5-C1-X6= 62.861 O2-C1-Cl7= 70.6222 H3-C1-Cl7= 84.1773 H4-C1-Cl7= 61.0045 H5-C1-Cl7=166.9044 X6-C1-Cl7=104.0447 C1-O2-H8=102.5559 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 1.672705 -0.593845 -0.001963 2 8 1.431348 0.796853 -0.000676 3 1 1.484908 -1.042770 0.981909 4 1 1.047666 -1.114052 -0.732500 5 1 2.729846 -0.745548 -0.249590 6 17 -1.600141 -0.044270 -0.000295 7 1 0.452957 0.843207 0.022380 ---------------------------------------------------------- Rotational constants (GHZ): 25.9795390 3.0106103 2.7441289 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 91.3066796387 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.812D-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) = -574.661835947 A.U. after 8 cycles Convg = 0.2802D-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 0.10644125D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37657432 words. Actual scratch disk usage= 37189727 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 = 0.1973259291D-01 E2= -0.7096712090D-01 alpha-beta T2 = 0.1173886926D+00 E2= -0.4571685417D+00 beta-beta T2 = 0.1973259291D-01 E2= -0.7096712090D-01 ANorm= 0.1075571419D+01 E2 = -0.5991027835D+00 EUMP2 = -0.57526093873044D+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= 4.84D-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 -0.000586993 0.005793018 -0.001841878 2 8 0.000875365 -0.005479872 0.000170200 3 1 -0.000094809 -0.001163353 -0.000112425 4 1 0.000178459 -0.000123337 0.000086980 5 1 -0.000340977 -0.000237217 -0.000034307 6 17 -0.000156484 0.001055633 0.001907275 7 1 0.000125439 0.000155128 -0.000175845 ------------------------------------------------------------------- Cartesian Forces: Max 0.005793018 RMS 0.001884410 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000006( 1) 3 H 1 -0.000046( 2) 2 0.000290( 8) 4 H 1 -0.000020( 3) 2 -0.000177( 9) 3 -0.000415( 14) 0 5 H 1 -0.000033( 4) 2 0.000096( 10) 3 -0.000816( 15) 0 X 1 0.000000( 5) 2 0.003228( 11) 3 -0.000712( 16) 0 6 Cl 1 -0.000367( 6) 6 -0.000435( 12) 2 -0.013100( 17) 0 7 H 2 -0.000149( 7) 1 -0.000272( 13) 3 0.000296( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.013100462 RMS 0.003197442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 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 6 5 7 8 10 9 11 12 Trust test= 1.75D+00 RLast= 1.15D-02 DXMaxT set to 1.55D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.12138 hoc 0.03038 0.23467 hcoh1 0.02564 0.01977 0.30576 hcoh2 0.08020 0.03317 -0.14380 0.39666 hoch -0.08001 -0.00616 -0.00054 -0.01347 0.06925 ch1 0.01157 0.00450 0.00056 0.00707 -0.00167 ch2 0.00245 0.00294 0.00310 0.00886 -0.00522 ch3 0.00181 0.00652 -0.00739 -0.00546 0.00086 ho 0.02810 0.02425 -0.00461 0.01579 -0.01448 hco1 -0.02891 -0.00676 -0.08604 0.02301 0.00981 hco2 0.03008 0.01989 0.01563 -0.05910 -0.02573 hco3 0.00787 0.02093 0.05517 -0.03934 -0.00906 CO -0.00844 0.02069 0.01626 0.00628 0.00883 CCl 0.03258 0.00401 0.01775 0.03271 -0.00408 clcxo -0.04249 -0.02666 -0.05900 -0.05524 0.00382 ch1 ch2 ch3 ho hco1 ch1 0.34595 ch2 0.00008 0.34724 ch3 -0.00138 -0.00096 0.34072 ho -0.00362 -0.00146 -0.00443 0.52249 hco1 -0.01101 -0.00968 -0.00348 -0.03278 0.31538 hco2 -0.00071 -0.00039 -0.00392 -0.00684 0.04012 hco3 -0.00571 -0.00438 -0.00244 -0.01912 0.04444 CO 0.00626 0.00349 0.00746 0.02739 0.02467 CCl 0.00174 0.00016 0.00283 0.01232 -0.01310 clcxo 0.00337 0.00331 0.00223 0.01143 0.00840 hco2 hco3 CO CCl clcxo hco2 0.30019 hco3 0.07458 0.31852 CO 0.01446 0.02798 0.40840 CCl 0.01021 -0.00301 -0.00704 0.02086 clcxo -0.00079 0.09237 -0.02033 -0.01508 0.34226 Eigenvalues --- -0.00374 0.01751 0.11181 0.17255 0.21084 Eigenvalues --- 0.24249 0.32323 0.33927 0.34679 0.35803 Eigenvalues --- 0.37825 0.45059 0.53239 0.567441000.00000 RFO step: Lambda=-3.74391853D-03. Quartic linear search produced a step of 3.21275. Maximum step size ( 0.155) exceeded in Quadratic search. -- Step size scaled by 0.000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.81592 -0.00044 0.01616 -0.09316 -0.07700 1.73893 hoc 1.78994 -0.00027 0.00082 0.00592 0.00674 1.79668 hcoh1 2.11391 -0.00042 -0.00592 0.00643 0.00051 2.11443 hcoh2 -2.06963 -0.00082 -0.00721 0.01000 0.00279 -2.06684 hoch -1.28692 0.00030 0.01971 -0.09506 -0.07535 -1.36227 ch1 2.07423 -0.00005 -0.00044 0.00186 0.00142 2.07565 ch2 2.06575 -0.00002 0.00045 -0.00119 -0.00074 2.06501 ch3 2.07171 -0.00003 -0.00042 0.00015 -0.00028 2.07143 ho 1.85148 -0.00015 -0.00038 -0.00032 -0.00070 1.85078 hco1 1.95292 0.00029 0.00044 -0.00078 -0.00034 1.95258 hco2 1.95165 -0.00018 -0.00231 -0.00061 -0.00293 1.94872 hco3 1.87699 0.00010 0.00171 0.00033 0.00204 1.87903 CO 2.66732 -0.00001 0.00063 0.00099 0.00162 2.66895 CCl 6.27137 -0.00037 -0.02479 0.08889 0.06411 6.33548 clcxo 1.22173 -0.01310 0.00000 0.00000 0.00000 1.22173 Item Value Threshold Converged? Maximum Force 0.000816 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.076997 0.001800 NO RMS Displacement 0.032443 0.001200 NO Predicted change in Energy=-1.844331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.412345( 1) 3 3 H 1 1.098386( 2) 2 111.875( 8) 4 4 H 1 1.092757( 3) 2 111.653( 9) 3 121.148( 14) 0 5 5 H 1 1.096156( 4) 2 107.660( 10) 3 -118.421( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.352591( 6) 6 99.633( 12) 2 70.000( 17) 0 8 7 H 2 0.979389( 7) 1 102.942( 13) 3 -78.053( 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 1.412345 3 1 1.019302 0.000000 -0.409238 4 1 -0.525338 -0.869227 -0.403216 5 1 -0.497129 0.918605 -0.332545 6 -1 -1.000000 0.000000 0.000000 7 17 0.561018 -3.105982 1.130485 8 1 0.197598 -0.933834 1.631693 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412345 0.000000 3 H 1.098386 2.087376 0.000000 4 H 1.092757 2.080336 1.772429 0.000000 5 H 1.096156 2.033621 1.774620 1.789450 0.000000 6 X 1.000000 1.730526 2.060353 1.069319 1.098772 7 Cl 3.352591 3.168803 3.496841 2.921555 4.411058 8 H 1.890374 0.979389 2.390113 2.160478 2.787903 6 7 8 6 X 0.000000 7 Cl 3.655393 0.000000 8 H 2.229060 2.258653 0.000000 Interatomic angles: O2-C1-H3=111.8749 O2-C1-H4=111.6533 H3-C1-H4=107.9781 O2-C1-H5=107.6604 H3-C1-H5=107.9288 H4-C1-H5=109.6718 O2-C1-X6= 90. H3-C1-X6=158.1251 H4-C1-X6= 61.2659 H5-C1-X6= 63.0303 O2-C1-Cl7= 70.2938 H3-C1-Cl7= 88.3005 H4-C1-Cl7= 57.855 H5-C1-Cl7=162.6631 X6-C1-Cl7= 99.6331 C1-O2-H8=102.942 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 1.692303 -0.592379 -0.002226 2 8 1.439418 0.797141 -0.000762 3 1 1.587724 -1.028428 1.000458 4 1 1.014542 -1.124860 -0.673957 5 1 2.728021 -0.741548 -0.328714 6 17 -1.615349 -0.045300 -0.000380 7 1 0.461487 0.842084 0.028132 ---------------------------------------------------------- Rotational constants (GHZ): 26.0096334 2.9560226 2.6990429 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 90.8582983104 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.846D-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) = -574.662085107 A.U. after 10 cycles Convg = 0.3039D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10580203D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37638848 words. Actual scratch disk usage= 37171308 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 = 0.1971164106D-01 E2= -0.7090256563D-01 alpha-beta T2 = 0.1173468265D+00 E2= -0.4569964488D+00 beta-beta T2 = 0.1971164106D-01 E2= -0.7090256563D-01 ANorm= 0.1075532477D+01 E2 = -0.5988015801D+00 EUMP2 = -0.57526088668687D+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= 2.86D-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 -0.000034680 0.005247593 -0.001263370 2 8 0.000451883 -0.005500030 0.000110358 3 1 -0.000148670 -0.001234854 -0.000015224 4 1 0.000152558 -0.000076445 0.000023096 5 1 -0.000422997 -0.000220736 -0.000001663 6 17 -0.000149554 0.001535650 0.001806419 7 1 0.000151461 0.000248821 -0.000659617 ------------------------------------------------------------------- Cartesian Forces: Max 0.005500030 RMS 0.001793765 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000549( 1) 3 H 1 -0.000132( 2) 2 0.000144( 8) 4 H 1 -0.000021( 3) 2 -0.000034( 9) 3 -0.000326( 14) 0 5 H 1 0.000007( 4) 2 -0.000001( 10) 3 -0.000942( 15) 0 X 1 0.000000( 5) 2 0.002235( 11) 3 -0.000750( 16) 0 6 Cl 1 -0.000839( 6) 6 -0.000059( 12) 2 -0.013883( 17) 0 7 H 2 -0.000354( 7) 1 -0.001102( 13) 3 0.000360( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.013883317 RMS 0.003348416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 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 6 5 7 8 10 9 11 13 12 Trust test=-2.82D+00 RLast= 1.26D-01 DXMaxT set to 7.76D-02 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.10826 hoc 0.02639 0.24222 hcoh1 0.01368 0.01700 0.29707 hcoh2 0.06167 0.03156 -0.15704 0.37832 hoch -0.07654 -0.00714 0.00068 -0.01422 0.07213 ch1 0.01067 0.00497 0.00003 0.00669 -0.00203 ch2 0.00242 0.00351 0.00290 0.00898 -0.00516 ch3 0.00073 0.00645 -0.00822 -0.00666 0.00111 ho 0.02465 0.02551 -0.00673 0.01355 -0.01533 hco1 -0.02531 -0.00825 -0.08284 0.02649 0.01014 hco2 0.02413 0.01905 0.01117 -0.06564 -0.02491 hco3 0.01117 0.02391 0.05718 -0.03519 -0.00884 CO -0.00858 0.02350 0.01662 0.00702 0.00846 CCl 0.02381 0.00418 0.01312 0.02785 -0.00677 clcxo -0.03452 -0.02832 -0.05222 -0.04817 0.00502 ch1 ch2 ch3 ho hco1 ch1 0.34598 ch2 0.00011 0.34728 ch3 -0.00143 -0.00098 0.34065 ho -0.00359 -0.00136 -0.00462 0.52236 hco1 -0.01116 -0.00998 -0.00325 -0.03292 0.31534 hco2 -0.00101 -0.00053 -0.00435 -0.00797 0.04144 hco3 -0.00549 -0.00427 -0.00224 -0.01821 0.04267 CO 0.00648 0.00372 0.00760 0.02812 0.02423 CCl 0.00188 0.00006 0.00231 0.01231 -0.01207 clcxo 0.00321 0.00291 0.00285 0.01161 0.00840 hco2 hco3 CO CCl clcxo hco2 0.29784 hco3 0.07549 0.31819 CO 0.01501 0.02894 0.40918 CCl 0.00772 -0.00211 -0.00639 0.02234 clcxo 0.00251 0.08967 -0.02097 -0.01324 0.34226 Eigenvalues --- 0.00406 0.01717 0.10962 0.16048 0.21325 Eigenvalues --- 0.24043 0.30984 0.33776 0.34669 0.35153 Eigenvalues --- 0.37769 0.45195 0.53285 0.563831000.00000 RFO step: Lambda=-1.27539996D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.078) exceeded in Quadratic search. -- Step size scaled by 0.493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.73893 -0.00006 0.00000 0.04605 0.04605 1.78497 hoc 1.79668 -0.00110 0.00000 -0.00432 -0.00432 1.79235 hcoh1 2.11443 -0.00033 0.00000 -0.00245 -0.00245 2.11197 hcoh2 -2.06684 -0.00094 0.00000 -0.00414 -0.00414 -2.07098 hoch -1.36227 0.00036 0.00000 0.04605 0.04605 -1.31623 ch1 2.07565 -0.00013 0.00000 -0.00092 -0.00092 2.07473 ch2 2.06501 -0.00002 0.00000 0.00053 0.00053 2.06554 ch3 2.07143 0.00001 0.00000 0.00005 0.00005 2.07149 ho 1.85078 -0.00035 0.00000 0.00029 0.00029 1.85107 hco1 1.95258 0.00014 0.00000 0.00029 0.00029 1.95288 hco2 1.94872 -0.00003 0.00000 0.00087 0.00087 1.94958 hco3 1.87903 0.00000 0.00000 -0.00049 -0.00049 1.87854 CO 2.66895 -0.00055 0.00000 -0.00098 -0.00098 2.66796 CCl 6.33548 -0.00084 0.00000 -0.04653 -0.04653 6.28895 clcxo 1.22173 -0.01388 0.00000 0.00000 0.00000 1.22173 Item Value Threshold Converged? Maximum Force 0.001102 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.046525 0.001800 NO RMS Displacement 0.020736 0.001200 NO Predicted change in Energy=-3.694885D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.411825( 1) 3 3 H 1 1.097900( 2) 2 111.892( 8) 4 4 H 1 1.093036( 3) 2 111.703( 9) 3 121.007( 14) 0 5 5 H 1 1.096184( 4) 2 107.633( 10) 3 -118.658( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.327970( 6) 6 102.271( 12) 2 70.000( 17) 0 8 7 H 2 0.979543( 7) 1 102.694( 13) 3 -75.414( 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 1.411825 3 1 1.018732 0.000000 -0.409354 4 1 -0.523159 -0.870435 -0.404198 5 1 -0.501014 0.916706 -0.332047 6 -1 -1.000000 0.000000 0.000000 7 17 0.707331 -3.055818 1.112227 8 1 0.240646 -0.924802 1.627079 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411825 0.000000 3 H 1.097900 2.086746 0.000000 4 H 1.093036 2.080696 1.770624 0.000000 5 H 1.096184 2.032844 1.776500 1.788734 0.000000 6 X 1.000000 1.730101 2.059818 1.071639 1.095259 7 Cl 3.327970 3.150888 3.427857 2.930793 4.396245 8 H 1.886944 0.979543 2.368066 2.170816 2.789155 6 7 8 6 X 0.000000 7 Cl 3.672880 0.000000 8 H 2.245406 2.241449 0.000000 Interatomic angles: O2-C1-H3=111.8916 O2-C1-H4=111.7029 H3-C1-H4=107.8326 O2-C1-H5=107.6326 H3-C1-H5=108.1288 H4-C1-H5=109.5839 O2-C1-X6= 90. H3-C1-X6=158.1084 H4-C1-X6= 61.4041 H5-C1-X6= 62.8029 O2-C1-Cl7= 70.4758 H3-C1-Cl7= 85.8363 H4-C1-Cl7= 59.6084 H5-C1-Cl7=165.074 X6-C1-Cl7=102.2713 C1-O2-H8=102.6943 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 1.678564 -0.593164 -0.001941 2 8 1.432461 0.797046 -0.000723 3 1 1.524043 -1.037106 0.990240 4 1 1.029922 -1.117855 -0.708122 5 1 2.727021 -0.744522 -0.283805 6 17 -1.603905 -0.044728 -0.000378 7 1 0.454324 0.842467 0.025544 ---------------------------------------------------------- Rotational constants (GHZ): 25.9923552 2.9968603 2.7328339 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 91.1974712056 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.823D-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) = -574.661903588 A.U. after 9 cycles Convg = 0.7989D-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 0.10622569D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37652777 words. Actual scratch disk usage= 37185101 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 = 0.1972849458D-01 E2= -0.7095312233D-01 alpha-beta T2 = 0.1173778697D+00 E2= -0.4571238002D+00 beta-beta T2 = 0.1972849458D-01 E2= -0.7095312233D-01 ANorm= 0.1075562578D+01 E2 = -0.5990300449D+00 EUMP2 = -0.57526093363247D+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= 4.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000470389 0.005205710 -0.001585776 2 8 0.000691765 -0.005189704 0.000110276 3 1 -0.000088844 -0.001022783 -0.000094877 4 1 0.000129735 -0.000046840 0.000025680 5 1 -0.000274649 -0.000157948 0.000008543 6 17 -0.000123835 0.001145303 0.001886461 7 1 0.000136217 0.000066262 -0.000350306 ------------------------------------------------------------------- Cartesian Forces: Max 0.005205710 RMS 0.001738550 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000240( 1) 3 H 1 -0.000047( 2) 2 0.000251( 8) 4 H 1 -0.000034( 3) 2 -0.000029( 9) 3 -0.000260( 14) 0 5 H 1 -0.000009( 4) 2 -0.000013( 10) 3 -0.000625( 15) 0 X 1 0.000000( 5) 2 0.002782( 11) 3 -0.000816( 16) 0 6 Cl 1 -0.000447( 6) 6 -0.000185( 12) 2 -0.013301( 17) 0 7 H 2 -0.000106( 7) 1 -0.000620( 13) 3 0.000268( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.013300867 RMS 0.003219761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 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 6 5 7 8 10 9 11 13 14 12 Trust test=-1.38D-01 RLast= 4.63D-02 DXMaxT set to 5.00D-02 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.09504 hoc 0.02214 0.24879 hcoh1 0.00499 0.01414 0.29111 hcoh2 0.04653 0.02951 -0.16696 0.36385 hoch -0.07635 -0.00853 0.00166 -0.01615 0.07332 ch1 0.00993 0.00536 -0.00046 0.00630 -0.00232 ch2 0.00216 0.00400 0.00264 0.00895 -0.00523 ch3 -0.00004 0.00635 -0.00878 -0.00756 0.00134 ho 0.02180 0.02643 -0.00855 0.01142 -0.01606 hco1 -0.02104 -0.00944 -0.07998 0.02970 0.01163 hco2 0.01996 0.01809 0.00809 -0.07055 -0.02403 hco3 0.01350 0.02668 0.05833 -0.03220 -0.00845 CO -0.00874 0.02600 0.01676 0.00744 0.00824 CCl 0.01940 0.00418 0.00976 0.02457 -0.00751 clcxo -0.02575 -0.02961 -0.04629 -0.04193 0.00833 ch1 ch2 ch3 ho hco1 ch1 0.34599 ch2 0.00014 0.34731 ch3 -0.00148 -0.00100 0.34059 ho -0.00362 -0.00130 -0.00477 0.52207 hco1 -0.01130 -0.01023 -0.00304 -0.03296 0.31520 hco2 -0.00130 -0.00070 -0.00466 -0.00895 0.04265 hco3 -0.00530 -0.00415 -0.00213 -0.01746 0.04107 CO 0.00668 0.00393 0.00770 0.02874 0.02389 CCl 0.00188 0.00002 0.00193 0.01204 -0.01177 clcxo 0.00307 0.00260 0.00339 0.01193 0.00831 hco2 hco3 CO CCl clcxo hco2 0.29620 hco3 0.07596 0.31813 CO 0.01543 0.02985 0.40989 CCl 0.00579 -0.00162 -0.00603 0.02200 clcxo 0.00548 0.08731 -0.02146 -0.01275 0.34226 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.98840. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.78497 -0.00018 0.03059 0.00000 0.03059 1.81556 hoc 1.79235 -0.00062 -0.00239 0.00000 -0.00239 1.78997 hcoh1 2.11197 -0.00026 0.00192 0.00000 0.00192 2.11389 hcoh2 -2.07098 -0.00063 0.00133 0.00000 0.00133 -2.06965 hoch -1.31623 0.00027 0.02897 0.00000 0.02897 -1.28726 ch1 2.07473 -0.00005 -0.00049 0.00000 -0.00049 2.07424 ch2 2.06554 -0.00003 0.00021 0.00000 0.00021 2.06575 ch3 2.07149 -0.00001 0.00022 0.00000 0.00022 2.07171 ho 1.85107 -0.00011 0.00041 0.00000 0.00041 1.85147 hco1 1.95288 0.00025 0.00005 0.00000 0.00005 1.95292 hco2 1.94958 -0.00003 0.00204 0.00000 0.00204 1.95162 hco3 1.87854 -0.00001 -0.00154 0.00000 -0.00154 1.87701 CO 2.66796 -0.00024 -0.00063 0.00000 -0.00063 2.66733 CCl 6.28895 -0.00045 -0.01738 0.00000 -0.01738 6.27158 clcxo 1.22173 -0.01330 0.00000 0.00000 0.00000 1.22173 Item Value Threshold Converged? Maximum Force 0.000625 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.030593 0.001800 NO RMS Displacement 0.011819 0.001200 NO Predicted change in Energy=-2.963282D-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 1.411491( 1) 3 3 H 1 1.097640( 2) 2 111.894( 8) 4 4 H 1 1.093146( 3) 2 111.820( 9) 3 121.117( 14) 0 5 5 H 1 1.096302( 4) 2 107.545( 10) 3 -118.582( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.318775( 6) 6 104.024( 12) 2 70.000( 17) 0 8 7 H 2 0.979757( 7) 1 102.558( 13) 3 -73.755( 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 1.411491 3 1 1.018472 0.000000 -0.409303 4 1 -0.524453 -0.868810 -0.406309 5 1 -0.500091 0.917917 -0.330478 6 -1 -1.000000 0.000000 0.000000 7 17 0.804242 -3.025674 1.101255 8 1 0.267531 -0.918137 1.624509 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411491 0.000000 3 H 1.097640 2.086283 0.000000 4 H 1.093146 2.081893 1.770722 0.000000 5 H 1.096302 2.031531 1.776180 1.788501 0.000000 6 X 1.000000 1.729828 2.059553 1.070543 1.096219 7 Cl 3.318775 3.146069 3.388566 2.947922 4.393524 8 H 1.885094 0.979757 2.354417 2.180343 2.789679 6 7 8 6 X 0.000000 7 Cl 3.690901 0.000000 8 H 2.255801 2.236865 0.000000 Interatomic angles: O2-C1-H3=111.8942 O2-C1-H4=111.8197 H3-C1-H4=107.8521 O2-C1-H5=107.5446 H3-C1-H5=108.1106 H4-C1-H5=109.5459 O2-C1-X6= 90. H3-C1-X6=158.1058 H4-C1-X6= 61.3299 H5-C1-X6= 62.8603 O2-C1-Cl7= 70.6204 H3-C1-Cl7= 84.1965 H4-C1-Cl7= 60.9882 H5-C1-Cl7=166.8831 X6-C1-Cl7=104.0242 C1-O2-H8=102.5575 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 1.672773 -0.593837 -0.001963 2 8 1.431359 0.796855 -0.000676 3 1 1.485362 -1.042706 0.982012 4 1 1.047458 -1.114097 -0.732223 5 1 2.729821 -0.745532 -0.249988 6 17 -1.600184 -0.044275 -0.000296 7 1 0.452971 0.843197 0.022417 ---------------------------------------------------------- Rotational constants (GHZ): 25.9797020 3.0104526 2.7439996 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 91.3054304171 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.812D-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) = -574.661836787 A.U. after 9 cycles Convg = 0.4072D-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 0.10643882D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37657432 words. Actual scratch disk usage= 37189727 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 = 0.1973254516D-01 E2= -0.7096695952D-01 alpha-beta T2 = 0.1173885662D+00 E2= -0.4571680265D+00 beta-beta T2 = 0.1973254516D-01 E2= -0.7096695952D-01 ANorm= 0.1075571316D+01 E2 = -0.5991019456D+00 EUMP2 = -0.57526093873236D+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= 2.58D-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 -0.000585605 0.005786120 -0.001838781 2 8 0.000873011 -0.005476376 0.000169419 3 1 -0.000094716 -0.001161731 -0.000112309 4 1 0.000177927 -0.000122426 0.000086265 5 1 -0.000340164 -0.000236289 -0.000033752 6 17 -0.000156144 0.001056681 0.001907013 7 1 0.000125691 0.000154021 -0.000177855 ------------------------------------------------------------------- Cartesian Forces: Max 0.005786120 RMS 0.001882647 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000008( 1) 3 H 1 -0.000046( 2) 2 0.000289( 8) 4 H 1 -0.000020( 3) 2 -0.000175( 9) 3 -0.000413( 14) 0 5 H 1 -0.000032( 4) 2 0.000095( 10) 3 -0.000813( 15) 0 X 1 0.000000( 5) 2 0.003223( 11) 3 -0.000713( 16) 0 6 Cl 1 -0.000368( 6) 6 -0.000432( 12) 2 -0.013103( 17) 0 7 H 2 -0.000149( 7) 1 -0.000276( 13) 3 0.000296( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.013102746 RMS 0.003197636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 15 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 6 5 7 8 10 9 11 13 14 15 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.09085 hoc 0.02043 0.25413 hcoh1 0.00011 0.01130 0.28713 hcoh2 0.03962 0.02687 -0.17444 0.35195 hoch -0.07447 -0.00756 0.00393 -0.01329 0.07272 ch1 0.00961 0.00557 -0.00094 0.00577 -0.00218 ch2 0.00204 0.00443 0.00236 0.00887 -0.00516 ch3 -0.00054 0.00625 -0.00915 -0.00822 0.00160 ho 0.02060 0.02698 -0.01008 0.00936 -0.01553 hco1 -0.01946 -0.01019 -0.07743 0.03273 0.01107 hco2 0.01749 0.01719 0.00607 -0.07407 -0.02281 hco3 0.01431 0.02912 0.05888 -0.03021 -0.00864 CO -0.00866 0.02820 0.01675 0.00762 0.00836 CCl 0.01585 0.00231 0.00631 0.01878 -0.00592 clcxo -0.02272 -0.03026 -0.04106 -0.03620 0.00734 ch1 ch2 ch3 ho hco1 ch1 0.34597 ch2 0.00016 0.34734 ch3 -0.00152 -0.00103 0.34056 ho -0.00371 -0.00126 -0.00489 0.52168 hco1 -0.01135 -0.01046 -0.00286 -0.03287 0.31499 hco2 -0.00155 -0.00088 -0.00485 -0.00973 0.04366 hco3 -0.00514 -0.00403 -0.00206 -0.01686 0.03975 CO 0.00684 0.00412 0.00778 0.02927 0.02365 CCl 0.00156 -0.00012 0.00160 0.01092 -0.01006 clcxo 0.00310 0.00233 0.00387 0.01245 0.00816 hco2 hco3 CO CCl clcxo hco2 0.29512 hco3 0.07613 0.31826 CO 0.01576 0.03070 0.41052 CCl 0.00410 -0.00102 -0.00602 0.01950 clcxo 0.00796 0.08548 -0.02184 -0.00937 0.34226 Eigenvalues --- 0.00337 0.01661 0.10181 0.14236 0.21603 Eigenvalues --- 0.23783 0.29602 0.33652 0.34651 0.34885 Eigenvalues --- 0.37699 0.45451 0.53373 0.559581000.00000 RFO step: Lambda=-1.14174337D-05. Quartic linear search produced a step of -0.00088. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.81556 -0.00043 0.00000 0.01285 0.01285 1.82841 hoc 1.78997 -0.00028 0.00000 -0.00089 -0.00089 1.78907 hcoh1 2.11389 -0.00041 0.00000 -0.00383 -0.00383 2.11006 hcoh2 -2.06965 -0.00081 0.00000 -0.00419 -0.00419 -2.07384 hoch -1.28726 0.00030 0.00000 0.01479 0.01479 -1.27247 ch1 2.07424 -0.00005 0.00000 -0.00023 -0.00023 2.07401 ch2 2.06575 -0.00002 0.00000 0.00023 0.00023 2.06598 ch3 2.07171 -0.00003 0.00000 -0.00025 -0.00025 2.07146 ho 1.85147 -0.00015 0.00000 0.00011 0.00011 1.85158 hco1 1.95292 0.00029 0.00000 0.00012 0.00012 1.95304 hco2 1.95162 -0.00018 0.00000 -0.00106 -0.00106 1.95056 hco3 1.87701 0.00009 0.00000 0.00070 0.00070 1.87771 CO 2.66733 -0.00001 0.00000 -0.00006 -0.00006 2.66727 CCl 6.27158 -0.00037 0.00000 -0.01917 -0.01917 6.25240 clcxo 1.22173 -0.01310 0.00000 0.00000 0.00000 1.22173 Item Value Threshold Converged? Maximum Force 0.000813 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.019174 0.001800 NO RMS Displacement 0.007241 0.001200 NO Predicted change in Energy=-5.699726D-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 1.411461( 1) 3 3 H 1 1.097521( 2) 2 111.901( 8) 4 4 H 1 1.093270( 3) 2 111.759( 9) 3 120.898( 14) 0 5 5 H 1 1.096170( 4) 2 107.585( 10) 3 -118.822( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.308629( 6) 6 104.760( 12) 2 70.000( 17) 0 8 7 H 2 0.979814( 7) 1 102.506( 13) 3 -72.907( 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 1.411461 3 1 1.018313 0.000000 -0.409379 4 1 -0.521403 -0.871280 -0.405276 5 1 -0.503760 0.915500 -0.331171 6 -1 -1.000000 0.000000 0.000000 7 17 0.842965 -3.006493 1.094274 8 1 0.281153 -0.914314 1.623637 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411461 0.000000 3 H 1.097521 2.086245 0.000000 4 H 1.093270 2.081231 1.769144 0.000000 5 H 1.096170 2.031915 1.777909 1.788404 0.000000 6 X 1.000000 1.729804 2.059412 1.073514 1.092735 7 Cl 3.308629 3.138502 3.366113 2.944365 4.384928 8 H 1.884466 0.979814 2.347877 2.182300 2.790265 6 7 8 6 X 0.000000 7 Cl 3.692283 0.000000 8 H 2.261309 2.230038 0.000000 Interatomic angles: O2-C1-H3=111.901 O2-C1-H4=111.7588 H3-C1-H4=107.7118 O2-C1-H5=107.5848 H3-C1-H5=108.2827 H4-C1-H5=109.5377 O2-C1-X6= 90. H3-C1-X6=158.099 H4-C1-X6= 61.5155 H5-C1-X6= 62.6411 O2-C1-Cl7= 70.6867 H3-C1-Cl7= 83.5102 H4-C1-Cl7= 61.3106 H5-C1-Cl7=167.401 X6-C1-Cl7=104.7604 C1-O2-H8=102.5063 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 1.667241 -0.594263 -0.001738 2 8 1.428438 0.796849 -0.000768 3 1 1.465859 -1.044884 0.978536 4 1 1.047479 -1.111344 -0.739141 5 1 2.726035 -0.748356 -0.240065 6 17 -1.595317 -0.044047 -0.000364 7 1 0.450066 0.844161 0.023444 ---------------------------------------------------------- Rotational constants (GHZ): 25.9691526 3.0280470 2.7584465 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 91.4498575310 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.806D-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) = -574.661741651 A.U. after 8 cycles Convg = 0.6228D-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 0.10655236D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37657432 words. Actual scratch disk usage= 37189713 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 = 0.1974127209D-01 E2= -0.7099023762D-01 alpha-beta T2 = 0.1174056283D+00 E2= -0.4572244236D+00 beta-beta T2 = 0.1974127209D-01 E2= -0.7099023762D-01 ANorm= 0.1075587362D+01 E2 = -0.5992048988D+00 EUMP2 = -0.57526094654968D+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= 2.88D-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 -0.000734489 0.005211709 -0.001821711 2 8 0.000997843 -0.005113340 0.000171353 3 1 -0.000087765 -0.000873949 -0.000117461 4 1 0.000082144 -0.000032256 0.000021439 5 1 -0.000222151 -0.000130130 -0.000021183 6 17 -0.000086496 0.000858646 0.001950485 7 1 0.000050912 0.000079320 -0.000182922 ------------------------------------------------------------------- Cartesian Forces: Max 0.005211709 RMS 0.001740868 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000012( 1) 3 H 1 -0.000038( 2) 2 0.000294( 8) 4 H 1 -0.000021( 3) 2 -0.000030( 9) 3 -0.000167( 14) 0 5 H 1 0.000000( 4) 2 0.000046( 10) 3 -0.000508( 15) 0 X 1 0.000000( 5) 2 0.003286( 11) 3 -0.000876( 16) 0 6 Cl 1 -0.000157( 6) 6 -0.000300( 12) 2 -0.012857( 17) 0 7 H 2 -0.000099( 7) 1 -0.000306( 13) 3 0.000130( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.012857153 RMS 0.003140106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 16 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 6 5 7 8 10 9 11 13 14 15 16 Trust test= 1.37D+00 RLast= 2.80D-02 DXMaxT set to 7.07D-02 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.09272 hoc 0.02150 0.25797 hcoh1 -0.00449 0.00606 0.28201 hcoh2 0.03710 0.02115 -0.18394 0.33756 hoch -0.06999 -0.00157 0.00858 -0.00355 0.06891 ch1 0.00971 0.00564 -0.00153 0.00511 -0.00153 ch2 0.00215 0.00488 0.00186 0.00863 -0.00475 ch3 -0.00120 0.00595 -0.00958 -0.00900 0.00186 ho 0.02067 0.02723 -0.01170 0.00741 -0.01382 hco1 -0.02109 -0.01053 -0.07318 0.03715 0.00627 hco2 0.01485 0.01555 0.00390 -0.07780 -0.02141 hco3 0.01459 0.03189 0.05905 -0.02865 -0.00918 CO -0.00836 0.03025 0.01662 0.00756 0.00882 CCl 0.01156 -0.00115 0.00288 0.01058 -0.00314 clcxo -0.02659 -0.02979 -0.03218 -0.02709 -0.00309 ch1 ch2 ch3 ho hco1 ch1 0.34594 ch2 0.00017 0.34738 ch3 -0.00157 -0.00107 0.34052 ho -0.00379 -0.00122 -0.00501 0.52140 hco1 -0.01138 -0.01076 -0.00252 -0.03286 0.31509 hco2 -0.00182 -0.00114 -0.00506 -0.01046 0.04517 hco3 -0.00498 -0.00387 -0.00204 -0.01640 0.03819 CO 0.00699 0.00433 0.00785 0.02975 0.02339 CCl 0.00104 -0.00034 0.00148 0.00944 -0.00616 clcxo 0.00323 0.00192 0.00466 0.01292 0.00832 hco2 hco3 CO CCl clcxo hco2 0.29404 hco3 0.07604 0.31862 CO 0.01606 0.03160 0.41108 CCl 0.00301 0.00010 -0.00576 0.01429 clcxo 0.01150 0.08315 -0.02225 -0.00143 0.34226 Eigenvalues --- 0.00458 0.01388 0.09389 0.13488 0.21677 Eigenvalues --- 0.23697 0.29109 0.33602 0.34641 0.34825 Eigenvalues --- 0.37664 0.45569 0.53412 0.558321000.00000 RFO step: Lambda=-2.04914922D-06. Quartic linear search produced a step of 0.58102. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.82841 -0.00030 0.00747 -0.00906 -0.00159 1.82682 hoc 1.78907 -0.00031 -0.00052 -0.00051 -0.00103 1.78804 hcoh1 2.11006 -0.00017 -0.00222 -0.00007 -0.00230 2.10777 hcoh2 -2.07384 -0.00051 -0.00243 -0.00029 -0.00272 -2.07656 hoch -1.27247 0.00013 0.00859 -0.00867 -0.00008 -1.27255 ch1 2.07401 -0.00004 -0.00013 0.00014 0.00001 2.07403 ch2 2.06598 -0.00002 0.00014 -0.00009 0.00005 2.06603 ch3 2.07146 0.00000 -0.00014 0.00006 -0.00009 2.07137 ho 1.85158 -0.00010 0.00006 0.00000 0.00006 1.85164 hco1 1.95304 0.00029 0.00007 0.00058 0.00065 1.95369 hco2 1.95056 -0.00003 -0.00062 -0.00023 -0.00084 1.94972 hco3 1.87771 0.00005 0.00041 0.00024 0.00065 1.87836 CO 2.66727 -0.00001 -0.00003 0.00002 -0.00001 2.66726 CCl 6.25240 -0.00016 -0.01114 0.00355 -0.00760 6.24481 clcxo 1.22173 -0.01286 0.00000 0.00000 0.00000 1.22173 Item Value Threshold Converged? Maximum Force 0.000508 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.007595 0.001800 NO RMS Displacement 0.002244 0.001200 NO Predicted change in Energy=-2.239025D-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 1.411454( 1) 3 3 H 1 1.097528( 2) 2 111.938( 8) 4 4 H 1 1.093295( 3) 2 111.711( 9) 3 120.766( 14) 0 5 5 H 1 1.096123( 4) 2 107.622( 10) 3 -118.978( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.304610( 6) 6 104.669( 12) 2 70.000( 17) 0 8 7 H 2 0.979846( 7) 1 102.447( 13) 3 -72.912( 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 1.411454 3 1 1.018053 0.000000 -0.410043 4 1 -0.519587 -0.872789 -0.404429 5 1 -0.506124 0.913898 -0.331835 6 -1 -1.000000 0.000000 0.000000 7 17 0.836856 -3.004096 1.093401 8 1 0.281155 -0.914574 1.622653 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411454 0.000000 3 H 1.097528 2.086691 0.000000 4 H 1.093295 2.080664 1.768086 0.000000 5 H 1.096123 2.032346 1.778888 1.788212 0.000000 6 X 1.000000 1.729798 2.059289 1.075231 1.090521 7 Cl 3.304610 3.134657 3.364189 2.936988 4.380133 8 H 1.883745 0.979846 2.347619 2.179907 2.789828 6 7 8 6 X 0.000000 7 Cl 3.687025 0.000000 8 H 2.260709 2.225985 0.000000 Interatomic angles: O2-C1-H3=111.9382 O2-C1-H4=111.7106 H3-C1-H4=107.6157 O2-C1-H5=107.622 H3-C1-H5=108.373 H4-C1-H5=109.5219 O2-C1-X6= 90. H3-C1-X6=158.0618 H4-C1-X6= 61.6245 H5-C1-X6= 62.5005 O2-C1-Cl7= 70.6783 H3-C1-Cl7= 83.6106 H4-C1-Cl7= 61.1206 H5-C1-Cl7=167.1697 X6-C1-Cl7=104.6693 C1-O2-H8=102.4474 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 1.665341 -0.594149 -0.001580 2 8 1.426568 0.796962 -0.000801 3 1 1.465708 -1.045002 0.978953 4 1 1.042327 -1.111016 -0.736424 5 1 2.722963 -0.749169 -0.244254 6 17 -1.593162 -0.044054 -0.000428 7 1 0.448155 0.843298 0.024896 ---------------------------------------------------------- Rotational constants (GHZ): 25.9702208 3.0358664 2.7649127 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 91.5172993450 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.803D-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) = -574.661679512 A.U. after 8 cycles Convg = 0.3952D-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 0.10663243D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37657432 words. Actual scratch disk usage= 37189699 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 = 0.1974717664D-01 E2= -0.7100516842D-01 alpha-beta T2 = 0.1174182350D+00 E2= -0.4572594698D+00 beta-beta T2 = 0.1974717664D-01 E2= -0.7100516842D-01 ANorm= 0.1075598712D+01 E2 = -0.5992698067D+00 EUMP2 = -0.57526094931822D+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= 2.94D-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 -0.000903125 0.004913508 -0.001891725 2 8 0.001080992 -0.004968774 0.000078064 3 1 -0.000051553 -0.000676230 -0.000061437 4 1 0.000008346 0.000009793 0.000003163 5 1 -0.000114882 -0.000059794 -0.000016878 6 17 -0.000034541 0.000758557 0.001965883 7 1 0.000014764 0.000022939 -0.000077070 ------------------------------------------------------------------- Cartesian Forces: Max 0.004968774 RMS 0.001680832 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000001( 1) 3 H 1 -0.000025( 2) 2 0.000158( 8) 4 H 1 -0.000013( 3) 2 0.000004( 9) 3 -0.000004( 14) 0 5 H 1 0.000008( 4) 2 0.000031( 10) 3 -0.000256( 15) 0 X 1 0.000000( 5) 2 0.003180( 11) 3 -0.001004( 16) 0 6 Cl 1 -0.000048( 6) 6 -0.000145( 12) 2 -0.012728( 17) 0 7 H 2 -0.000034( 7) 1 -0.000132( 13) 3 0.000038( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.012727506 RMS 0.003102383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 3 4 6 5 7 8 10 9 11 13 14 15 16 17 Trust test= 1.24D+00 RLast= 8.69D-03 DXMaxT set to 7.07D-02 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.08341 hoc 0.01532 0.25880 hcoh1 -0.01226 -0.00125 0.28186 hcoh2 0.02378 0.01087 -0.19409 0.31533 hoch -0.06833 -0.00012 0.00986 -0.00051 0.06872 ch1 0.00913 0.00559 -0.00261 0.00396 -0.00130 ch2 0.00174 0.00515 0.00103 0.00806 -0.00467 ch3 -0.00167 0.00568 -0.00932 -0.00933 0.00193 ho 0.01899 0.02717 -0.01376 0.00490 -0.01354 hco1 -0.01571 -0.00848 -0.06560 0.04689 0.00539 hco2 0.01178 0.01313 0.00413 -0.08133 -0.02070 hco3 0.01601 0.03537 0.05916 -0.02550 -0.00958 CO -0.00847 0.03189 0.01626 0.00731 0.00893 CCl 0.00118 -0.01117 0.00325 -0.00635 -0.00102 clcxo -0.01734 -0.02661 -0.01682 -0.01046 -0.00453 ch1 ch2 ch3 ho hco1 ch1 0.34594 ch2 0.00020 0.34741 ch3 -0.00164 -0.00114 0.34055 ho -0.00382 -0.00118 -0.00515 0.52124 hco1 -0.01132 -0.01093 -0.00211 -0.03252 0.31304 hco2 -0.00227 -0.00151 -0.00497 -0.01130 0.04792 hco3 -0.00467 -0.00365 -0.00213 -0.01573 0.03566 CO 0.00711 0.00448 0.00790 0.03007 0.02319 CCl -0.00069 -0.00128 0.00215 0.00673 0.00536 clcxo 0.00319 0.00155 0.00571 0.01342 0.00636 hco2 hco3 CO CCl clcxo hco2 0.29412 hco3 0.07586 0.31868 CO 0.01619 0.03236 0.41160 CCl 0.00394 0.00190 -0.00594 0.01224 clcxo 0.01767 0.07894 -0.02259 0.02119 0.34226 Eigenvalues --- 0.00529 0.01133 0.07963 0.12912 0.21665 Eigenvalues --- 0.23554 0.28250 0.33568 0.34623 0.34776 Eigenvalues --- 0.37590 0.45672 0.53448 0.556091000.00000 RFO step: Lambda=-4.30874217D-07. Quartic linear search produced a step of 0.62882. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.82682 -0.00014 -0.00100 -0.00534 -0.00634 1.82048 hoc 1.78804 -0.00013 -0.00065 0.00030 -0.00035 1.78769 hcoh1 2.10777 0.00000 -0.00144 0.00067 -0.00077 2.10699 hcoh2 -2.07656 -0.00026 -0.00171 0.00052 -0.00119 -2.07775 hoch -1.27255 0.00004 -0.00005 -0.00567 -0.00572 -1.27827 ch1 2.07403 -0.00002 0.00001 0.00007 0.00008 2.07411 ch2 2.06603 -0.00001 0.00003 -0.00008 -0.00005 2.06598 ch3 2.07137 0.00001 -0.00006 0.00006 0.00001 2.07138 ho 1.85164 -0.00003 0.00004 0.00004 0.00008 1.85172 hco1 1.95369 0.00016 0.00041 0.00010 0.00051 1.95420 hco2 1.94972 0.00000 -0.00053 -0.00003 -0.00056 1.94915 hco3 1.87836 0.00003 0.00041 0.00004 0.00044 1.87880 CO 2.66726 0.00000 -0.00001 0.00000 -0.00001 2.66725 CCl 6.24481 -0.00005 -0.00478 0.00218 -0.00260 6.24221 clcxo 1.22173 -0.01273 0.00000 0.00000 0.00000 1.22173 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.006339 0.001800 NO RMS Displacement 0.002347 0.001200 NO Predicted change in Energy=-6.966489D-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 1.411447( 1) 3 3 H 1 1.097571( 2) 2 111.967( 8) 4 4 H 1 1.093270( 3) 2 111.678( 9) 3 120.722( 14) 0 5 5 H 1 1.096126( 4) 2 107.647( 10) 3 -119.047( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.303236( 6) 6 104.306( 12) 2 70.000( 17) 0 8 7 H 2 0.979887( 7) 1 102.427( 13) 3 -73.240( 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 1.411447 3 1 1.017884 0.000000 -0.410577 4 1 -0.519015 -0.873366 -0.403849 5 1 -0.507146 0.913166 -0.332300 6 -1 -1.000000 0.000000 0.000000 7 17 0.816235 -3.007769 1.094738 8 1 0.275948 -0.916277 1.622319 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411447 0.000000 3 H 1.097571 2.087070 0.000000 4 H 1.093270 2.080251 1.767731 0.000000 5 H 1.096126 2.032664 1.779246 1.788003 0.000000 6 X 1.000000 1.729793 2.059231 1.075736 1.089587 7 Cl 3.303236 3.132606 3.369468 2.929903 4.377386 8 H 1.883516 0.979887 2.350043 2.176962 2.789379 6 7 8 6 X 0.000000 7 Cl 3.680195 0.000000 8 H 2.258214 2.223643 0.000000 Interatomic angles: O2-C1-H3=111.9673 O2-C1-H4=111.6783 H3-C1-H4=107.583 O2-C1-H5=107.6474 H3-C1-H5=108.4015 H4-C1-H5=109.5046 O2-C1-X6= 90. H3-C1-X6=158.0327 H4-C1-X6= 61.6578 H5-C1-X6= 62.4404 O2-C1-Cl7= 70.6454 H3-C1-Cl7= 83.9621 H4-C1-Cl7= 60.8125 H5-C1-Cl7=166.7465 X6-C1-Cl7=104.3061 C1-O2-H8=102.4273 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 1.664925 -0.593892 -0.001498 2 8 1.425295 0.797065 -0.000785 3 1 1.472148 -1.044232 0.980690 4 1 1.036629 -1.111557 -0.731228 5 1 2.720674 -0.749078 -0.252104 6 17 -1.592246 -0.044162 -0.000464 7 1 0.446822 0.842461 0.025809 ---------------------------------------------------------- Rotational constants (GHZ): 25.9743869 3.0392010 2.7677171 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 91.5478181016 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.803D-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) = -574.661644605 A.U. after 8 cycles Convg = 0.4490D-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 0.10665270D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37657432 words. Actual scratch disk usage= 37189685 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 = 0.1975070109D-01 E2= -0.7101368990D-01 alpha-beta T2 = 0.1174257539D+00 E2= -0.4572780986D+00 beta-beta T2 = 0.1975070109D-01 E2= -0.7101368990D-01 ANorm= 0.1075605483D+01 E2 = -0.5993054784D+00 EUMP2 = -0.57526095008347D+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= 4.95D-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 -0.001019111 0.004801399 -0.001936356 2 8 0.001098684 -0.004913281 0.000030172 3 1 -0.000023351 -0.000595352 -0.000019919 4 1 -0.000013040 0.000017009 -0.000007081 5 1 -0.000047047 -0.000020832 -0.000007231 6 17 -0.000002657 0.000700536 0.001973710 7 1 0.000006522 0.000010520 -0.000033295 ------------------------------------------------------------------- Cartesian Forces: Max 0.004913281 RMS 0.001660981 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000003( 1) 3 H 1 -0.000014( 2) 2 0.000056( 8) 4 H 1 -0.000005( 3) 2 0.000020( 9) 3 0.000038( 14) 0 5 H 1 0.000007( 4) 2 0.000011( 10) 3 -0.000101( 15) 0 X 1 0.000000( 5) 2 0.003050( 11) 3 -0.001065( 16) 0 6 Cl 1 0.000016( 6) 6 -0.000042( 12) 2 -0.012668( 17) 0 7 H 2 -0.000015( 7) 1 -0.000057( 13) 3 0.000017( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.012667529 RMS 0.003081527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 3 4 6 5 7 8 10 9 11 13 14 15 16 17 18 Trust test= 1.10D+00 RLast= 9.09D-03 DXMaxT set to 7.07D-02 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.07501 hoc 0.00765 0.26048 hcoh1 -0.01079 -0.00536 0.28783 hcoh2 0.01115 0.00482 -0.19633 0.30300 hoch -0.06784 -0.00308 0.01380 -0.00453 0.07136 ch1 0.00766 0.00566 -0.00354 0.00307 -0.00210 ch2 0.00099 0.00531 0.00045 0.00755 -0.00495 ch3 -0.00116 0.00555 -0.00864 -0.00918 0.00254 ho 0.01686 0.02728 -0.01501 0.00323 -0.01429 hco1 -0.00785 -0.00730 -0.06088 0.05334 0.00922 hco2 0.01266 0.01177 0.00706 -0.08205 -0.01849 hco3 0.01711 0.03784 0.05821 -0.02373 -0.00912 CO -0.00879 0.03330 0.01581 0.00715 0.00880 CCl 0.00369 -0.01143 0.00604 -0.00612 0.00064 clcxo -0.00118 -0.02463 -0.00590 0.00131 0.00395 ch1 ch2 ch3 ho hco1 ch1 0.34596 ch2 0.00022 0.34743 ch3 -0.00171 -0.00119 0.34062 ho -0.00383 -0.00117 -0.00523 0.52111 hco1 -0.01129 -0.01098 -0.00183 -0.03221 0.31173 hco2 -0.00271 -0.00180 -0.00465 -0.01183 0.04987 hco3 -0.00440 -0.00348 -0.00228 -0.01523 0.03390 CO 0.00724 0.00461 0.00792 0.03034 0.02298 CCl -0.00100 -0.00131 0.00237 0.00664 0.00522 clcxo 0.00308 0.00146 0.00653 0.01396 0.00502 hco2 hco3 CO CCl clcxo hco2 0.29546 hco3 0.07534 0.31877 CO 0.01624 0.03298 0.41206 CCl 0.00511 0.00168 -0.00610 0.01514 clcxo 0.02267 0.07593 -0.02298 0.02191 0.34226 Eigenvalues --- 0.00389 0.01490 0.07612 0.12753 0.21656 Eigenvalues --- 0.23514 0.27970 0.33549 0.34611 0.34759 Eigenvalues --- 0.37553 0.45773 0.53488 0.554791000.00000 RFO step: Lambda=-9.72183015D-08. Quartic linear search produced a step of 0.25901. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.82048 -0.00004 -0.00164 -0.00141 -0.00305 1.81743 hoc 1.78769 -0.00006 -0.00009 -0.00001 -0.00010 1.78760 hcoh1 2.10699 0.00004 -0.00020 0.00008 -0.00012 2.10687 hcoh2 -2.07775 -0.00010 -0.00031 -0.00009 -0.00040 -2.07815 hoch -1.27827 0.00002 -0.00148 -0.00125 -0.00273 -1.28100 ch1 2.07411 -0.00001 0.00002 0.00000 0.00002 2.07413 ch2 2.06598 0.00000 -0.00001 -0.00001 -0.00002 2.06596 ch3 2.07138 0.00001 0.00000 0.00000 0.00001 2.07138 ho 1.85172 -0.00002 0.00002 -0.00003 -0.00001 1.85171 hco1 1.95420 0.00006 0.00013 0.00008 0.00022 1.95442 hco2 1.94915 0.00002 -0.00015 -0.00003 -0.00017 1.94898 hco3 1.87880 0.00001 0.00012 0.00002 0.00014 1.87894 CO 2.66725 0.00000 0.00000 0.00002 0.00002 2.66726 CCl 6.24221 0.00002 -0.00067 0.00244 0.00177 6.24398 clcxo 1.22173 -0.01267 0.00000 0.00000 0.00000 1.22173 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.003050 0.001800 NO RMS Displacement 0.001159 0.001200 YES Predicted change in Energy=-8.241798D-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 1.411455( 1) 3 3 H 1 1.097583( 2) 2 111.980( 8) 4 4 H 1 1.093259( 3) 2 111.668( 9) 3 120.715( 14) 0 5 5 H 1 1.096129( 4) 2 107.655( 10) 3 -119.069( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.304170( 6) 6 104.131( 12) 2 70.000( 17) 0 8 7 H 2 0.979881( 7) 1 102.422( 13) 3 -73.396( 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 1.411455 3 1 1.017806 0.000000 -0.410802 4 1 -0.518938 -0.873481 -0.403669 5 1 -0.507490 0.912926 -0.332443 6 -1 -1.000000 0.000000 0.000000 7 17 0.806696 -3.010946 1.095895 8 1 0.273450 -0.917040 1.622234 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411455 0.000000 3 H 1.097583 2.087236 0.000000 4 H 1.093259 2.080130 1.767655 0.000000 5 H 1.096129 2.032772 1.779355 1.787864 0.000000 6 X 1.000000 1.729799 2.059199 1.075797 1.089275 7 Cl 3.304170 3.133071 3.373499 2.928268 4.377671 8 H 1.883450 0.979881 2.351227 2.175789 2.789159 6 7 8 6 X 0.000000 7 Cl 3.678442 0.000000 8 H 2.257052 2.223921 0.000000 Interatomic angles: O2-C1-H3=111.9798 O2-C1-H4=111.6684 H3-C1-H4=107.5761 O2-C1-H5=107.6552 H3-C1-H5=108.4102 H4-C1-H5=109.4926 O2-C1-X6= 90. H3-C1-X6=158.0202 H4-C1-X6= 61.6621 H5-C1-X6= 62.4202 O2-C1-Cl7= 70.6298 H3-C1-Cl7= 84.1305 H4-C1-Cl7= 60.6782 H5-C1-Cl7=166.5515 X6-C1-Cl7=104.1313 C1-O2-H8=102.4218 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 1.665525 -0.593777 -0.001456 2 8 1.425381 0.797100 -0.000791 3 1 1.476078 -1.043836 0.981521 4 1 1.034958 -1.111942 -0.728852 5 1 2.720417 -0.748883 -0.255704 6 17 -1.592621 -0.044207 -0.000480 7 1 0.446906 0.842044 0.026259 ---------------------------------------------------------- Rotational constants (GHZ): 25.9765348 3.0378127 2.7665904 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 91.5375422514 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.803D-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) = -574.661647954 A.U. after 7 cycles Convg = 0.4840D-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 0.10664511D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37657432 words. Actual scratch disk usage= 37189685 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 = 0.1975056335D-01 E2= -0.7101312584D-01 alpha-beta T2 = 0.1174254478D+00 E2= -0.4572759682D+00 beta-beta T2 = 0.1975056335D-01 E2= -0.7101312584D-01 ANorm= 0.1075605213D+01 E2 = -0.5993022199D+00 EUMP2 = -0.57526095017404D+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= 2.75D-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 -0.001075702 0.004769586 -0.001956278 2 8 0.001113045 -0.004923473 0.000003605 3 1 -0.000008431 -0.000569341 -0.000004014 4 1 -0.000013572 0.000010570 -0.000004043 5 1 -0.000016811 -0.000006173 -0.000004336 6 17 -0.000000018 0.000713476 0.001969780 7 1 0.000001490 0.000005356 -0.000004714 ------------------------------------------------------------------- Cartesian Forces: Max 0.004923473 RMS 0.001660846 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000001( 1) 3 H 1 -0.000006( 2) 2 0.000014( 8) 4 H 1 -0.000001( 3) 2 0.000009( 9) 3 0.000033( 14) 0 5 H 1 0.000004( 4) 2 0.000007( 10) 3 -0.000035( 15) 0 X 1 0.000000( 5) 2 0.003003( 11) 3 -0.001088( 16) 0 6 Cl 1 0.000003( 6) 6 -0.000005( 12) 2 -0.012685( 17) 0 7 H 2 -0.000006( 7) 1 -0.000007( 13) 3 0.000005( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.012685345 RMS 0.003083294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 4 6 5 7 8 10 9 11 13 14 12 15 16 17 18 19 Trust test= 1.10D+00 RLast= 4.49D-03 DXMaxT set to 7.07D-02 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.07379 hoc 0.00589 0.26163 hcoh1 -0.00734 -0.00611 0.29301 hcoh2 0.00619 0.00172 -0.19567 0.29625 hoch -0.06714 -0.00263 0.01719 -0.00603 0.07185 ch1 0.00681 0.00561 -0.00405 0.00242 -0.00251 ch2 0.00085 0.00543 0.00021 0.00740 -0.00491 ch3 -0.00075 0.00569 -0.00812 -0.00887 0.00293 ho 0.01599 0.02736 -0.01550 0.00232 -0.01446 hco1 -0.00587 -0.00602 -0.05919 0.05687 0.00977 hco2 0.01353 0.01196 0.00946 -0.08168 -0.01732 hco3 0.01775 0.03931 0.05760 -0.02249 -0.00853 CO -0.00905 0.03419 0.01568 0.00692 0.00883 CCl 0.00458 -0.01049 0.00492 -0.00400 0.00030 clcxo 0.00174 -0.02225 -0.00111 0.00694 0.00435 ch1 ch2 ch3 ho hco1 ch1 0.34596 ch2 0.00023 0.34743 ch3 -0.00174 -0.00121 0.34066 ho -0.00385 -0.00115 -0.00525 0.52101 hco1 -0.01117 -0.01103 -0.00178 -0.03197 0.31070 hco2 -0.00294 -0.00191 -0.00442 -0.01200 0.05045 hco3 -0.00422 -0.00343 -0.00238 -0.01494 0.03302 CO 0.00732 0.00468 0.00798 0.03050 0.02314 CCl -0.00071 -0.00120 0.00219 0.00690 0.00376 clcxo 0.00315 0.00138 0.00690 0.01436 0.00410 hco2 hco3 CO CCl clcxo hco2 0.29646 hco3 0.07508 0.31869 CO 0.01643 0.03344 0.41242 CCl 0.00463 0.00138 -0.00612 0.01466 clcxo 0.02472 0.07482 -0.02263 0.01937 0.34226 Eigenvalues --- 0.00400 0.01476 0.07665 0.12726 0.21682 Eigenvalues --- 0.23497 0.27843 0.33538 0.34604 0.34754 Eigenvalues --- 0.37506 0.45871 0.53523 0.553671000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.13382. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.81743 -0.00001 -0.00041 0.00028 -0.00013 1.81731 hoc 1.78760 -0.00001 -0.00001 0.00000 -0.00001 1.78759 hcoh1 2.10687 0.00003 -0.00002 0.00009 0.00007 2.10694 hcoh2 -2.07815 -0.00003 -0.00005 -0.00004 -0.00009 -2.07824 hoch -1.28100 0.00001 -0.00037 0.00029 -0.00008 -1.28108 ch1 2.07413 -0.00001 0.00000 -0.00002 -0.00001 2.07412 ch2 2.06596 0.00000 0.00000 0.00001 0.00000 2.06596 ch3 2.07138 0.00000 0.00000 0.00001 0.00001 2.07139 ho 1.85171 -0.00001 0.00000 0.00000 0.00000 1.85170 hco1 1.95442 0.00001 0.00003 0.00005 0.00008 1.95449 hco2 1.94898 0.00001 -0.00002 0.00002 -0.00001 1.94897 hco3 1.87894 0.00001 0.00002 -0.00001 0.00000 1.87894 CO 2.66726 0.00000 0.00000 -0.00001 -0.00001 2.66726 CCl 6.24398 0.00000 0.00024 -0.00005 0.00018 6.24416 clcxo 1.22173 -0.01269 0.00000 0.00000 0.00000 1.22173 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000183 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-3.952751D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! clcx 104.1313 -DE/DX = 0. ! ! hoc 102.4218 -DE/DX = 0. ! ! hcoh1 120.7147 -DE/DX = 0. ! ! hcoh2 -119.0694 -DE/DX = 0. ! ! hoch -73.3961 -DE/DX = 0. ! ! ch1 1.0976 -DE/DX = 0. ! ! ch2 1.0933 -DE/DX = 0. ! ! ch3 1.0961 -DE/DX = 0. ! ! ho 0.9799 -DE/DX = 0. ! ! hco1 111.9798 -DE/DX = 0. ! ! hco2 111.6684 -DE/DX = 0. ! ! hco3 107.6552 -DE/DX = 0. ! ! CO 1.4115 -DE/DX = 0. ! ! CCl 3.3042 -DE/DX = 0. ! ! clcxo 70. -DE/DX = -0.0127 ! ------------------------------------------------------------------------ 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 1.411455( 1) 3 3 H 1 1.097583( 2) 2 111.980( 8) 4 4 H 1 1.093259( 3) 2 111.668( 9) 3 120.715( 14) 0 5 5 H 1 1.096129( 4) 2 107.655( 10) 3 -119.069( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.304170( 6) 6 104.131( 12) 2 70.000( 17) 0 8 7 H 2 0.979881( 7) 1 102.422( 13) 3 -73.396( 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 1.411455 3 1 1.017806 0.000000 -0.410802 4 1 -0.518938 -0.873481 -0.403669 5 1 -0.507490 0.912926 -0.332443 6 -1 -1.000000 0.000000 0.000000 7 17 0.806696 -3.010946 1.095895 8 1 0.273450 -0.917040 1.622234 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411455 0.000000 3 H 1.097583 2.087236 0.000000 4 H 1.093259 2.080130 1.767655 0.000000 5 H 1.096129 2.032772 1.779355 1.787864 0.000000 6 X 1.000000 1.729799 2.059199 1.075797 1.089275 7 Cl 3.304170 3.133071 3.373499 2.928268 4.377671 8 H 1.883450 0.979881 2.351227 2.175789 2.789159 6 7 8 6 X 0.000000 7 Cl 3.678442 0.000000 8 H 2.257052 2.223921 0.000000 Interatomic angles: O2-C1-H3=111.9798 O2-C1-H4=111.6684 H3-C1-H4=107.5761 O2-C1-H5=107.6552 H3-C1-H5=108.4102 H4-C1-H5=109.4926 O2-C1-X6= 90. H3-C1-X6=158.0202 H4-C1-X6= 61.6621 H5-C1-X6= 62.4202 O2-C1-Cl7= 70.6298 H3-C1-Cl7= 84.1305 H4-C1-Cl7= 60.6782 H5-C1-Cl7=166.5515 X6-C1-Cl7=104.1313 C1-O2-H8=102.4218 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 1.665525 -0.593777 -0.001456 2 8 1.425381 0.797100 -0.000791 3 1 1.476078 -1.043836 0.981521 4 1 1.034958 -1.111942 -0.728852 5 1 2.720417 -0.748883 -0.255704 6 17 -1.592621 -0.044207 -0.000480 7 1 0.446906 0.842044 0.026259 ---------------------------------------------------------- Rotational constants (GHZ): 25.9765348 3.0378127 2.7665904 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 91.5375422514 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.52895 -20.38420 -11.11598 -10.25425 -7.72130 Alpha occ. eigenvalues -- -7.72104 -7.72103 -1.18874 -0.76568 -0.76151 Alpha occ. eigenvalues -- -0.52444 -0.45834 -0.43023 -0.34721 -0.28189 Alpha occ. eigenvalues -- -0.18341 -0.17826 -0.17818 Alpha virt. eigenvalues -- 0.18826 0.22297 0.22591 0.25043 0.29370 Alpha virt. eigenvalues -- 0.29666 0.29768 0.37278 0.40749 0.42559 Alpha virt. eigenvalues -- 0.42907 0.44846 0.47192 0.47893 0.49830 Alpha virt. eigenvalues -- 0.55924 0.59570 0.69670 0.70750 0.83231 Alpha virt. eigenvalues -- 0.84119 0.85510 0.89511 0.92476 0.97054 Alpha virt. eigenvalues -- 1.00225 1.03171 1.20889 1.33038 1.38499 Alpha virt. eigenvalues -- 1.40692 1.41578 1.44230 1.44408 1.45058 Alpha virt. eigenvalues -- 1.45993 1.48806 1.53833 1.63758 1.80348 Alpha virt. eigenvalues -- 1.86266 1.86889 1.93531 1.96769 2.01641 Alpha virt. eigenvalues -- 2.09591 2.10484 2.27487 2.46506 2.51600 Alpha virt. eigenvalues -- 2.57482 2.64948 2.88960 2.89498 2.90533 Alpha virt. eigenvalues -- 2.92983 2.94971 2.97841 2.98485 3.00383 Alpha virt. eigenvalues -- 3.20624 3.34773 3.53674 3.65541 3.73957 Alpha virt. eigenvalues -- 3.86166 4.29632 4.34232 4.44304 4.61664 Alpha virt. eigenvalues -- 5.72388 6.12717 6.33645 10.57851 25.21085 Alpha virt. eigenvalues -- 26.94072 26.96744 27.06317 51.77070 219.41127 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.756971 0.134553 0.421190 0.444599 0.414508 0.024740 2 O 0.134553 8.223459 -0.045928 -0.038966 -0.060965 -0.078709 3 H 0.421190 -0.045928 0.633988 -0.038994 -0.047768 -0.003841 4 H 0.444599 -0.038966 -0.038994 0.557458 -0.036704 -0.011034 5 H 0.414508 -0.060965 -0.047768 -0.036704 0.676762 0.001476 6 Cl 0.024740 -0.078709 -0.003841 -0.011034 0.001476 17.927750 7 H -0.016401 0.311260 -0.002753 -0.004068 0.004381 0.067433 7 1 C -0.016401 2 O 0.311260 3 H -0.002753 4 H -0.004068 5 H 0.004381 6 Cl 0.067433 7 H 0.347593 Total atomic charges: 1 1 C -0.180159 2 O -0.444705 3 H 0.084105 4 H 0.127708 5 H 0.048310 6 Cl -0.927815 7 H 0.292555 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079964 2 O -0.152150 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.927815 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 435.7938 Charge= -1.0000 electrons Dipole moment (Debye): X= 4.8420 Y= -1.3791 Z= -0.0099 Tot= 5.0346 Quadrupole moment (Debye-Ang): XX= -46.6841 YY= -31.9108 ZZ= -30.8191 XY= -4.0001 XZ= -0.0006 YZ= 0.1274 Octapole moment (Debye-Ang**2): XXX= 25.8380 YYY= 1.9033 ZZZ= 0.1696 XYY= 0.6607 XXY= -4.6044 XXZ= -0.2785 XZZ= 4.2546 YZZ= 0.2867 YYZ= -0.0801 XYZ= -0.0354 Hexadecapole moment (Debye-Ang**3): XXXX= -538.9490 YYYY= -89.9019 ZZZZ= -46.0859 XXXY= -5.6392 XXXZ= -1.3230 YYYX= -0.4080 YYYZ= 0.2981 ZZZX= 0.4083 ZZZY= -0.1141 XXYY= -106.9954 XXZZ= -93.5842 YYZZ= -22.9021 XXYZ= 0.0319 YYXZ= 0.0868 ZZXY= 0.2664 N-N= 9.153754225143D+01 E-N=-1.557490162856D+03 KE= 5.745810917442D+02 1\1\GINC-SHIVA\POpt\RMP2-FU\6-311+G(d,p)\C1H4Cl1O1(1-)\GLASER\01-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=104.13130905\hoc=102.421 79523\hcoh1=120.71467446\hcoh2=-119.06939459\hoch=-73.39608551\ch1=1.0 9758302\ch2=1.09325877\ch3=1.096129\ho=0.97988053\hco1=111.97975847\hc o2=111.66841587\hco3=107.65520727\CO=1.41145538\CCl=3.30416994\clcxo=7 0.\\Version=SGI-G94RevC.3\HF=-574.661648\MP2=-575.2609502\RMSD=4.840e- 09\RMSF=1.661e-03\Dipole=-0.4571312,1.683125,-0.8339329\PG=C01 [X(C1H4 Cl1O1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 2 hours 20 minutes 34.9 seconds. File lengths (MBytes): RWF= 297 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94