Entering Gaussian System, Link 0=g94 Input=path1_32.com Output=path1_32.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-17096.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 17098. 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/path1_32 %mem=16000000 %rwf=/itchy-tmp/path1_32 %d2e=/itchy-tmp/path1_32 %int=/itchy-tmp/path1_32 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 Cl 1 CCl H 1 CH1 2 HCCl1 H 1 CH2 2 HCCl2 3 hcclh1 0 H 1 CH3 2 HCCl3 3 hcclh2 0 x 1 1. 2 90. 3 180. 0 O 1 CO 6 OCX 2 ocxcl 0 X 7 1. 1 90. 6 0. 0 H 7 HO 8 hox 1 hoxc 0 Variables: ocx 96.61261 hox 76.38288 hcclh1 119.66954 hcclh2 -120.16371 ocxcl 168.5992 hoxc 205.1669 ccl 1.83328 ch1 1.08071 ch2 1.0807 ch3 1.08279 ho 0.96387 hccl1 108.96526 hccl2 108.9411 hccl3 107.27241 Constants: CO 3.2 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! ocx 96.6126 estimate D2E/DX2 ! ! hox 76.3829 estimate D2E/DX2 ! ! hcclh1 119.6695 estimate D2E/DX2 ! ! hcclh2 -120.1637 estimate D2E/DX2 ! ! ocxcl 168.5992 estimate D2E/DX2 ! ! hoxc 205.1669 estimate D2E/DX2 ! ! ccl 1.8333 estimate D2E/DX2 ! ! ch1 1.0807 estimate D2E/DX2 ! ! ch2 1.0807 estimate D2E/DX2 ! ! ch3 1.0828 estimate D2E/DX2 ! ! ho 0.9639 estimate D2E/DX2 ! ! hccl1 108.9653 estimate D2E/DX2 ! ! hccl2 108.9411 estimate D2E/DX2 ! ! hccl3 107.2724 estimate D2E/DX2 ! ! CO 3.2 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 Cl 1 1.833277( 1) 3 3 H 1 1.080706( 2) 2 108.965( 9) 4 4 H 1 1.080701( 3) 2 108.941( 10) 3 119.670( 16) 0 5 5 H 1 1.082792( 4) 2 107.272( 11) 3 -120.164( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 3.200000( 6) 6 96.613( 13) 2 168.599( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963868( 8) 8 76.383( 15) 1 205.167( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.833277 3 1 1.022040 0.000000 -0.351224 4 1 -0.505978 -0.888171 -0.350791 5 1 -0.519537 0.893957 -0.321497 6 -1 -1.000000 0.000000 0.000000 7 8 0.368499 -0.628339 -3.115991 8 -1 -0.624849 -0.651102 -3.228874 9 1 0.240717 -0.409476 -4.045943 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.833277 0.000000 3 H 1.080706 2.411765 0.000000 4 H 1.080701 2.411435 1.767396 0.000000 5 H 1.082792 2.390006 1.782275 1.782420 0.000000 6 X 1.000000 2.088278 2.052317 1.075156 1.064595 7 O 3.200000 5.002585 2.909616 2.911795 3.303814 8 X 3.352611 5.141960 3.378913 2.890276 3.294107 9 H 4.073730 5.898377 3.798564 3.800112 4.018510 6 7 8 9 6 X 0.000000 7 O 3.460780 0.000000 8 X 3.315162 1.000000 0.000000 9 H 4.251671 0.963868 1.214574 0.000000 Interatomic angles: Cl2-C1-H3=108.9653 Cl2-C1-H4=108.9411 H3-C1-H4=109.7116 Cl2-C1-H5=107.2724 H3-C1-H5=110.9327 H4-C1-H5=110.9465 Cl2-C1-X6= 90. H3-C1-X6=161.0347 H4-C1-X6= 62.0829 H5-C1-X6= 61.3268 Cl2-C1-O7=166.8423 H3-C1-O7= 64.8261 H4-C1-O7= 64.9421 H5-C1-O7= 85.8852 X6-C1-O7= 96.6126 C1-O7-X8= 90. C1-O7-H9=151.598 X8-O7-H9= 76.3829 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.008824 0.182733 0.000144 2 17 1.807714 -0.064444 -0.000060 3 1 -0.426564 -0.281592 -0.881797 4 1 -0.425185 -0.276118 0.885589 5 1 -0.187980 1.250596 -0.003172 6 8 -3.194575 -0.118917 -0.000027 7 1 -4.081866 0.257587 -0.000239 ---------------------------------------------------------- Rotational constants (GHZ): 122.4471624 1.7098058 1.7041603 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 83.9894535030 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.199D-04 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) = -574.558061033 A.U. after 13 cycles Convg = 0.8917D-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 0.13204241D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36635312 words. Actual scratch disk usage= 36179765 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 = 0.2219043693D-01 E2= -0.7325835202D-01 alpha-beta T2 = 0.1298841102D+00 E2= -0.4704603889D+00 beta-beta T2 = 0.2219043693D-01 E2= -0.7325835202D-01 ANorm= 0.1083635079D+01 E2 = -0.6169770929D+00 EUMP2 = -0.57517503812597D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000358305 0.000604933 0.009353403 2 17 0.000289032 -0.000470964 -0.010171046 3 1 0.001958475 0.000138642 -0.001718532 4 1 -0.001092085 -0.001618474 -0.001739043 5 1 -0.000303911 0.000504408 -0.001550633 6 8 -0.000372206 0.000630675 0.005013773 7 1 -0.000121000 0.000210780 0.000812079 ------------------------------------------------------------------- Cartesian Forces: Max 0.010171046 RMS 0.003341831 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.010171( 1) 3 H 1 0.002411( 2) 2 0.002019( 9) 4 H 1 0.002406( 3) 2 0.002069( 10) 3 0.000285( 16) 0 5 H 1 0.001023( 4) 2 0.002672( 11) 3 -0.000018( 17) 0 X 1 0.000000( 5) 2 0.000744( 12) 3 0.000001( 18) 0 6 O 1 -0.005895( 6) 6 0.000729( 13) 2 -0.001256( 19) 0 X 7 0.000000( 7) 1 -0.000401( 14) 6 0.000002( 20) 0 7 H 7 -0.000720( 8) 8 -0.000362( 15) 1 0.000711( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.010171046 RMS 0.002848585 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.69255 -20.20281 -11.14281 -10.41884 -7.88699 Alpha occ. eigenvalues -- -7.88458 -7.88458 -0.98356 -0.92268 -0.77041 Alpha occ. eigenvalues -- -0.46781 -0.46324 -0.39889 -0.30827 -0.30746 Alpha occ. eigenvalues -- -0.27219 -0.12918 -0.12908 Alpha virt. eigenvalues -- 0.18195 0.21803 0.22733 0.23308 0.26796 Alpha virt. eigenvalues -- 0.27121 0.29735 0.35282 0.37983 0.40548 Alpha virt. eigenvalues -- 0.42042 0.43933 0.46076 0.49273 0.49665 Alpha virt. eigenvalues -- 0.54775 0.62091 0.67023 0.67649 0.70135 Alpha virt. eigenvalues -- 0.73496 0.73665 0.86180 0.93877 0.94766 Alpha virt. eigenvalues -- 0.98301 0.99478 1.17916 1.21266 1.22537 Alpha virt. eigenvalues -- 1.28774 1.29172 1.29214 1.51385 1.53504 Alpha virt. eigenvalues -- 1.53846 1.58355 1.59289 1.60503 1.84492 Alpha virt. eigenvalues -- 1.90231 1.91037 1.92858 1.94156 1.99890 Alpha virt. eigenvalues -- 2.13559 2.13748 2.19562 2.41043 2.57423 Alpha virt. eigenvalues -- 2.58473 2.66648 2.80961 2.81300 2.88770 Alpha virt. eigenvalues -- 2.92654 2.93505 2.94456 3.01842 3.02723 Alpha virt. eigenvalues -- 3.07962 3.33076 3.56557 3.56743 3.72687 Alpha virt. eigenvalues -- 3.87377 3.87457 4.26561 4.27728 4.60149 Alpha virt. eigenvalues -- 5.86320 5.87391 6.40385 10.55466 25.18156 Alpha virt. eigenvalues -- 26.84170 26.84322 27.32795 51.89234 219.41039 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.236980 0.072625 0.397390 0.397404 0.400076 0.014965 2 Cl 0.072625 17.129145 -0.036314 -0.036411 -0.054074 0.002984 3 H 0.397390 -0.036314 0.478283 -0.013332 -0.019606 -0.009628 4 H 0.397404 -0.036411 -0.013332 0.478598 -0.019614 -0.009589 5 H 0.400076 -0.054074 -0.019606 -0.019614 0.540772 -0.003161 6 O 0.014965 0.002984 -0.009628 -0.009589 -0.003161 8.927788 7 H -0.000156 0.000025 -0.000269 -0.000267 0.000226 0.189450 7 1 C -0.000156 2 Cl 0.000025 3 H -0.000269 4 H -0.000267 5 H 0.000226 6 O 0.189450 7 H 0.662985 Total atomic charges: 1 1 C -0.519283 2 Cl -0.077980 3 H 0.203476 4 H 0.203210 5 H 0.155382 6 O -1.112809 7 H 0.148004 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.042785 2 Cl -0.077980 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 O -0.964804 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 663.6475 Charge= -1.0000 electrons Dipole moment (Debye): X= 10.1500 Y= 1.3643 Z= 0.0001 Tot= 10.2412 Quadrupole moment (Debye-Ang): XX= -73.8790 YY= -29.8749 ZZ= -30.0295 XY= -4.0505 XZ= 0.0016 YZ= -0.0002 Octapole moment (Debye-Ang**2): XXX= 110.1657 YYY= 2.3738 ZZZ= 0.0097 XYY= 5.8047 XXY= 15.7186 XXZ= -0.0059 XZZ= 5.8897 YZZ= -0.3605 YYZ= -0.0082 XYZ= -0.0010 Hexadecapole moment (Debye-Ang**3): XXXX= -1102.7010 YYYY= -44.5480 ZZZZ= -42.6959 XXXY= -65.7234 XXXZ= 0.0251 YYYX= -4.2448 YYYZ= -0.0058 ZZZX= -0.0028 ZZZY= 0.0011 XXYY= -160.4623 XXZZ= -161.6838 YYZZ= -15.0663 XXYZ= -0.0012 YYXZ= 0.0031 ZZXY= -1.0336 N-N= 8.398945350298D+01 E-N=-1.541017748027D+03 KE= 5.744545713169D+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: ocx hox hcclh1 hcclh2 ocxcl ocx 0.40123 hox 0.01482 0.06461 hcclh1 -0.00708 -0.00441 0.26982 hcclh2 0.03795 -0.00414 -0.11314 0.26942 ocxcl -0.08377 0.01039 0.05700 0.02128 0.49633 hoxc 0.00722 -0.04645 -0.00215 -0.00202 0.00506 ccl 0.00000 0.00000 0.00000 0.00000 0.00000 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 hccl1 0.15232 0.00104 -0.06264 0.06225 0.02111 hccl2 -0.09658 -0.00104 -0.02339 -0.06225 -0.11891 hccl3 -0.07890 0.00000 0.06439 0.00014 0.13839 CO 0.00000 0.00000 0.00000 0.00000 0.00000 hoxc ccl ch1 ch2 ch3 hoxc 0.12851 ccl 0.00000 0.23661 ch1 0.00000 0.00000 0.35909 ch2 0.00000 0.00000 0.00000 0.35910 ch3 0.00000 0.00000 0.00000 0.00000 0.35659 ho 0.00000 0.00000 0.00000 0.00000 0.00000 hccl1 0.00050 0.00000 0.00000 0.00000 0.00000 hccl2 -0.00051 0.00000 0.00000 0.00000 0.00000 hccl3 0.00000 0.00000 0.00000 0.00000 0.00000 CO 0.00000 0.00000 0.00000 0.00000 0.00000 ho hccl1 hccl2 hccl3 CO ho 0.54650 hccl1 0.00000 0.39060 hccl2 0.00000 0.04059 0.39057 hccl3 0.00000 0.03828 0.03825 0.39700 CO 0.00000 0.00000 0.00000 0.00000 0.01419 Eigenvalues --- 0.03736 0.12960 0.14102 0.15295 0.23661 Eigenvalues --- 0.25108 0.35659 0.35909 0.35910 0.36327 Eigenvalues --- 0.47211 0.54650 0.58459 0.676111000.00000 RFO step: Lambda=-5.18086972D-04. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.68621 0.00073 0.00000 0.00195 0.00195 1.68816 hox 1.33313 -0.00036 0.00000 -0.00171 -0.00171 1.33142 hcclh1 2.08863 0.00029 0.00000 0.00157 0.00157 2.09019 hcclh2 -2.09725 -0.00002 0.00000 0.00064 0.00064 -2.09662 ocxcl 2.94261 -0.00126 0.00000 -0.00376 -0.00376 2.93885 hoxc 3.58084 0.00071 0.00000 0.00497 0.00497 3.58581 ccl 3.46439 -0.01017 0.00000 -0.04289 -0.04289 3.42150 ch1 2.04224 0.00241 0.00000 0.00670 0.00670 2.04894 ch2 2.04223 0.00241 0.00000 0.00669 0.00669 2.04892 ch3 2.04618 0.00102 0.00000 0.00286 0.00286 2.04904 ho 1.82145 -0.00072 0.00000 -0.00132 -0.00132 1.82013 hccl1 1.90180 0.00202 0.00000 0.00364 0.00364 1.90544 hccl2 1.90138 0.00207 0.00000 0.00372 0.00372 1.90510 hccl3 1.87226 0.00267 0.00000 0.00746 0.00746 1.87971 CO 6.04712 -0.00589 0.00000 0.00000 0.00000 6.04712 Item Value Threshold Converged? Maximum Force 0.010171 0.000450 NO RMS Force 0.003105 0.000300 NO Maximum Displacement 0.042892 0.001800 NO RMS Displacement 0.011749 0.001200 NO Predicted change in Energy=-2.585083D-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 Cl 1 1.810580( 1) 3 3 H 1 1.084253( 2) 2 109.174( 9) 4 4 H 1 1.084242( 3) 2 109.154( 10) 3 119.759( 16) 0 5 5 H 1 1.084307( 4) 2 107.700( 11) 3 -120.127( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 3.200000( 6) 6 96.724( 13) 2 168.384( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963172( 8) 8 76.285( 15) 1 205.452( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.810580 3 1 1.024106 0.000000 -0.356105 4 1 -0.508379 -0.889142 -0.355749 5 1 -0.518474 0.893438 -0.329659 6 -1 -1.000000 0.000000 0.000000 7 8 0.374695 -0.639918 -3.112894 8 -1 -0.618426 -0.663496 -3.227588 9 1 0.246835 -0.420378 -4.041954 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.810580 0.000000 3 H 1.084253 2.396522 0.000000 4 H 1.084242 2.396248 1.771746 0.000000 5 H 1.084307 2.376483 1.782831 1.782799 0.000000 6 X 1.000000 2.068381 2.055193 1.076486 1.067133 7 O 3.200000 4.979005 2.903638 2.905818 3.300807 8 X 3.352611 5.119161 3.373952 2.882791 3.291204 9 H 4.071246 5.872802 3.790297 3.791859 4.011601 6 7 8 9 6 X 0.000000 7 O 3.462570 0.000000 8 X 3.317099 1.000000 0.000000 9 H 4.250731 0.963172 1.212838 0.000000 Interatomic angles: Cl2-C1-H3=109.1737 Cl2-C1-H4=109.154 H3-C1-H4=109.5791 Cl2-C1-H5=107.6997 H3-C1-H5=110.5965 H4-C1-H5=110.5944 Cl2-C1-X6= 90. H3-C1-X6=160.8263 H4-C1-X6= 62.0384 H5-C1-X6= 61.4346 Cl2-C1-O7=166.6008 H3-C1-O7= 64.5267 H4-C1-O7= 64.6424 H5-C1-O7= 85.6994 X6-C1-O7= 96.7243 C1-O7-X8= 90. C1-O7-H9=151.3068 X8-O7-H9= 76.2849 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.002872 0.184653 0.000075 2 17 1.796093 -0.065464 -0.000042 3 1 -0.421318 -0.278357 -0.883831 4 1 -0.419961 -0.272023 0.887904 5 1 -0.180931 1.253262 -0.003580 6 8 -3.182616 -0.119764 0.000024 7 1 -4.067673 0.260201 -0.000425 ---------------------------------------------------------- Rotational constants (GHZ): 121.6331903 1.7261387 1.7203141 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 84.4895496917 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.780D-04 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) = -574.557921051 A.U. after 11 cycles Convg = 0.3930D-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 0.12975410D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36635312 words. Actual scratch disk usage= 36179751 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 = 0.2220441704D-01 E2= -0.7338564826D-01 alpha-beta T2 = 0.1297460686D+00 E2= -0.4706858034D+00 beta-beta T2 = 0.2220441704D-01 E2= -0.7338564826D-01 ANorm= 0.1083584285D+01 E2 = -0.6174570999D+00 EUMP2 = -0.57517537815132D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 2.68D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320020 -0.000577957 0.001164171 2 17 0.000202484 -0.000328245 -0.002304775 3 1 -0.000499577 -0.000103230 -0.001507682 4 1 0.000341692 0.000377692 -0.001519846 5 1 0.000127724 -0.000209171 -0.001470271 6 8 -0.000298494 0.000504583 0.005559829 7 1 -0.000193849 0.000336328 0.000078573 ------------------------------------------------------------------- Cartesian Forces: Max 0.005559829 RMS 0.001479852 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.002305( 1) 3 H 1 0.000023( 2) 2 0.003254( 9) 4 H 1 0.000029( 3) 2 0.003276( 10) 3 -0.000211( 16) 0 5 H 1 0.000214( 4) 2 0.003023( 11) 3 0.000011( 17) 0 X 1 0.000000( 5) 2 0.000737( 12) 3 0.000001( 18) 0 6 O 1 -0.005711( 6) 6 0.000722( 13) 2 -0.001249( 19) 0 X 7 0.000000( 7) 1 -0.000352( 14) 6 0.000002( 20) 0 7 H 7 0.000027( 8) 8 -0.000317( 15) 1 0.000627( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005710731 RMS 0.001847974 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= 1.32D+00 RLast= 4.55D-02 DXMaxT set to 3.00D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.40055 hox 0.01527 0.06435 hcclh1 -0.00725 -0.00437 0.26998 hcclh2 0.03783 -0.00409 -0.11311 0.26942 ocxcl -0.08253 0.00959 0.05728 0.02149 0.49407 hoxc 0.00606 -0.04582 -0.00213 -0.00212 0.00712 ccl 0.00854 -0.00422 -0.00133 0.00046 -0.01499 ch1 -0.00118 0.00052 0.00034 -0.00002 0.00204 ch2 -0.00118 0.00052 0.00033 -0.00002 0.00204 ch3 -0.00060 0.00031 0.00007 -0.00004 0.00105 ho 0.00022 -0.00009 -0.00008 0.00000 -0.00037 hccl1 0.15016 0.00266 -0.06368 0.06174 0.02516 hccl2 -0.09877 0.00060 -0.02443 -0.06276 -0.11481 hccl3 -0.08162 0.00182 0.06363 -0.00035 0.14338 CO -0.00009 0.00008 -0.00007 -0.00003 0.00017 hoxc ccl ch1 ch2 ch3 hoxc 0.12701 ccl 0.00921 0.18933 ch1 -0.00103 0.00390 0.35903 ch2 -0.00104 0.00395 -0.00007 0.35902 ch3 -0.00069 0.00378 -0.00036 -0.00036 0.35630 ho 0.00017 -0.00044 -0.00004 -0.00004 0.00005 hccl1 -0.00395 0.03569 -0.00528 -0.00528 -0.00244 hccl2 -0.00499 0.03596 -0.00532 -0.00531 -0.00245 hccl3 -0.00474 0.03538 -0.00492 -0.00492 -0.00247 CO -0.00022 0.00191 -0.00030 -0.00030 -0.00013 ho hccl1 hccl2 hccl3 CO ho 0.54651 hccl1 0.00101 0.38489 hccl2 0.00102 0.03479 0.38470 hccl3 0.00091 0.02977 0.02964 0.38612 CO 0.00006 -0.00016 -0.00017 -0.00033 0.01419 Eigenvalues --- 0.03734 0.12960 0.14097 0.14558 0.17726 Eigenvalues --- 0.25108 0.35579 0.35769 0.35909 0.36344 Eigenvalues --- 0.46626 0.54655 0.58459 0.676021000.00000 RFO step: Lambda=-9.82294506D-05. Quartic linear search produced a step of 0.40079. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.68816 0.00072 0.00078 0.00184 0.00262 1.69077 hox 1.33142 -0.00032 -0.00069 -0.00167 -0.00235 1.32907 hcclh1 2.09019 -0.00021 0.00063 -0.00026 0.00037 2.09056 hcclh2 -2.09662 0.00001 0.00026 0.00004 0.00029 -2.09632 ocxcl 2.93885 -0.00125 -0.00151 -0.00317 -0.00468 2.93417 hoxc 3.58581 0.00063 0.00199 0.00473 0.00673 3.59253 ccl 3.42150 -0.00230 -0.01719 0.00061 -0.01658 3.40492 ch1 2.04894 0.00002 0.00269 -0.00232 0.00037 2.04931 ch2 2.04892 0.00003 0.00268 -0.00229 0.00039 2.04931 ch3 2.04904 0.00021 0.00115 -0.00017 0.00097 2.05002 ho 1.82013 0.00003 -0.00053 0.00056 0.00003 1.82016 hccl1 1.90544 0.00325 0.00146 0.00771 0.00917 1.91461 hccl2 1.90510 0.00328 0.00149 0.00783 0.00932 1.91442 hccl3 1.87971 0.00302 0.00299 0.00845 0.01144 1.89116 CO 6.04712 -0.00571 0.00000 0.00000 0.00000 6.04712 Item Value Threshold Converged? Maximum Force 0.003276 0.000450 NO RMS Force 0.001657 0.000300 NO Maximum Displacement 0.016578 0.001800 NO RMS Displacement 0.006621 0.001200 NO Predicted change in Energy=-7.819752D-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 Cl 1 1.801807( 1) 3 3 H 1 1.084449( 2) 2 109.699( 9) 4 4 H 1 1.084449( 3) 2 109.688( 10) 3 119.781( 16) 0 5 5 H 1 1.084822( 4) 2 108.355( 11) 3 -120.110( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 3.200000( 6) 6 96.874( 13) 2 168.115( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963189( 8) 8 76.150( 15) 1 205.837( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.801807 3 1 1.020983 0.000000 -0.365544 4 1 -0.507136 -0.886207 -0.365348 5 1 -0.516533 0.890690 -0.341619 6 -1 -1.000000 0.000000 0.000000 7 8 0.383010 -0.654271 -3.108896 8 -1 -0.609801 -0.678920 -3.226021 9 1 0.254844 -0.433221 -4.037574 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.801807 0.000000 3 H 1.084449 2.395792 0.000000 4 H 1.084449 2.395644 1.766497 0.000000 5 H 1.084822 2.377900 1.777036 1.777081 0.000000 6 X 1.000000 2.060706 2.053776 1.077849 1.069473 7 O 3.200000 4.968880 2.891550 2.893649 3.294527 8 X 3.352611 5.109975 3.361951 2.870010 3.285141 9 H 4.068738 5.860973 3.776037 3.777705 4.000981 6 7 8 9 6 X 0.000000 7 O 3.464971 0.000000 8 X 3.319699 1.000000 0.000000 9 H 4.250214 0.963189 1.211031 0.000000 Interatomic angles: Cl2-C1-H3=109.699 Cl2-C1-H4=109.688 H3-C1-H4=109.0695 Cl2-C1-H5=108.3552 H3-C1-H5=110.0068 H4-C1-H5=110.0109 Cl2-C1-X6= 90. H3-C1-X6=160.301 H4-C1-X6= 62.1185 H5-C1-X6= 61.5661 Cl2-C1-O7=166.2954 H3-C1-O7= 63.8854 H4-C1-O7= 63.9971 H5-C1-O7= 85.3493 X6-C1-O7= 96.8743 C1-O7-X8= 90. C1-O7-H9=150.9116 X8-O7-H9= 76.15 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.008185 0.188237 0.000154 2 17 1.791831 -0.066944 -0.000068 3 1 -0.426750 -0.270007 -0.881249 4 1 -0.425484 -0.264078 0.885237 5 1 -0.184170 1.255864 -0.003336 6 8 -3.176745 -0.121957 0.000040 7 1 -4.059875 0.262509 -0.000745 ---------------------------------------------------------- Rotational constants (GHZ): 121.0481298 1.7332082 1.7271068 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 84.6838756971 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.649D-04 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) = -574.557765540 A.U. after 10 cycles Convg = 0.9830D-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 0.12783169D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36635312 words. Actual scratch disk usage= 36179751 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 = 0.2221733869D-01 E2= -0.7345387105D-01 alpha-beta T2 = 0.1296998211D+00 E2= -0.4708043135D+00 beta-beta T2 = 0.2221733869D-01 E2= -0.7345387105D-01 ANorm= 0.1083574870D+01 E2 = -0.6177120556D+00 EUMP2 = -0.57517547759545D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249033 -0.000433644 -0.003460983 2 17 0.000132099 -0.000220722 -0.000239420 3 1 -0.000069909 -0.000227041 -0.000754573 4 1 0.000233546 -0.000048801 -0.000754733 5 1 -0.000034095 0.000058021 -0.000390627 6 8 -0.000326449 0.000552503 0.005518556 7 1 -0.000184225 0.000319684 0.000081780 ------------------------------------------------------------------- Cartesian Forces: Max 0.005518556 RMS 0.001460113 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000239( 1) 3 H 1 0.000189( 2) 2 0.001504( 9) 4 H 1 0.000185( 3) 2 0.001507( 10) 3 -0.000438( 16) 0 5 H 1 0.000187( 4) 2 0.000717( 11) 3 -0.000001( 17) 0 X 1 0.000000( 5) 2 0.000710( 12) 3 0.000001( 18) 0 6 O 1 -0.005680( 6) 6 0.000695( 13) 2 -0.001205( 19) 0 X 7 0.000000( 7) 1 -0.000336( 14) 6 0.000002( 20) 0 7 H 7 0.000019( 8) 8 -0.000302( 15) 1 0.000599( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005680344 RMS 0.001391636 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= 1.27D+00 RLast= 2.56D-02 DXMaxT set to 3.00D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.39723 hox 0.01739 0.06322 hcclh1 -0.00647 -0.00527 0.27050 hcclh2 0.03765 -0.00404 -0.11294 0.26943 ocxcl -0.07669 0.00590 0.05584 0.02180 0.48379 hoxc 0.00070 -0.04320 0.00060 -0.00216 0.01642 ccl 0.02094 -0.00810 -0.01128 -0.00016 -0.03610 ch1 -0.00210 0.00085 0.00101 0.00002 0.00362 ch2 -0.00211 0.00085 0.00101 0.00002 0.00363 ch3 -0.00175 0.00090 0.00059 -0.00005 0.00306 ho 0.00021 -0.00001 -0.00020 -0.00003 -0.00034 hccl1 0.14032 0.00868 -0.06097 0.06124 0.04246 hccl2 -0.10870 0.00666 -0.02166 -0.06326 -0.09733 hccl3 -0.09102 0.00658 0.06797 -0.00051 0.15975 CO -0.00008 0.00007 -0.00008 -0.00003 0.00015 hoxc ccl ch1 ch2 ch3 hoxc 0.12135 ccl 0.01427 0.21526 ch1 -0.00155 0.00219 0.35930 ch2 -0.00155 0.00221 0.00020 0.35929 ch3 -0.00200 0.00536 -0.00045 -0.00045 0.35601 ho -0.00011 0.00093 -0.00016 -0.00016 -0.00001 hccl1 -0.01886 0.06969 -0.00824 -0.00824 -0.00584 hccl2 -0.01999 0.06996 -0.00828 -0.00828 -0.00589 hccl3 -0.01533 0.05039 -0.00666 -0.00665 -0.00510 CO -0.00020 0.00212 -0.00035 -0.00035 -0.00014 ho hccl1 hccl2 hccl3 CO ho 0.54654 hccl1 0.00100 0.35649 hccl2 0.00100 0.00612 0.35575 hccl3 0.00060 0.00374 0.00345 0.36671 CO 0.00007 -0.00010 -0.00010 -0.00028 0.01419 Eigenvalues --- 0.03734 0.10938 0.12985 0.14104 0.17520 Eigenvalues --- 0.25112 0.35306 0.35718 0.35909 0.36319 Eigenvalues --- 0.43735 0.54657 0.58460 0.675891000.00000 RFO step: Lambda=-1.09639926D-05. Quartic linear search produced a step of 0.54483. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.69077 0.00069 0.00143 0.00122 0.00265 1.69342 hox 1.32907 -0.00030 -0.00128 -0.00189 -0.00317 1.32589 hcclh1 2.09056 -0.00044 0.00020 -0.00157 -0.00137 2.08920 hcclh2 -2.09632 0.00000 0.00016 -0.00068 -0.00052 -2.09685 ocxcl 2.93417 -0.00120 -0.00255 -0.00169 -0.00424 2.92993 hoxc 3.59253 0.00060 0.00366 0.00415 0.00781 3.60034 ccl 3.40492 -0.00024 -0.00903 0.00296 -0.00607 3.39885 ch1 2.04931 0.00019 0.00020 0.00084 0.00104 2.05035 ch2 2.04931 0.00018 0.00021 0.00081 0.00103 2.05034 ch3 2.05002 0.00019 0.00053 0.00051 0.00104 2.05106 ho 1.82016 0.00002 0.00002 0.00002 0.00004 1.82020 hccl1 1.91461 0.00150 0.00499 0.00078 0.00578 1.92039 hccl2 1.91442 0.00151 0.00508 0.00089 0.00597 1.92038 hccl3 1.89116 0.00072 0.00623 -0.00038 0.00585 1.89700 CO 6.04712 -0.00568 0.00000 0.00000 0.00000 6.04712 Item Value Threshold Converged? Maximum Force 0.001507 0.000450 NO RMS Force 0.000746 0.000300 NO Maximum Displacement 0.007810 0.001800 NO RMS Displacement 0.004013 0.001200 NO Predicted change in Energy=-1.937957D-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 Cl 1 1.798593( 1) 3 3 H 1 1.084999( 2) 2 110.030( 9) 4 4 H 1 1.084992( 3) 2 110.030( 10) 3 119.702( 16) 0 5 5 H 1 1.085372( 4) 2 108.690( 11) 3 -120.141( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 3.200000( 6) 6 97.026( 13) 2 167.872( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963209( 8) 8 75.968( 15) 1 206.284( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.798593 3 1 1.019370 0.000000 -0.371627 4 1 -0.505086 -0.885434 -0.371621 5 1 -0.516250 0.889127 -0.347812 6 -1 -1.000000 0.000000 0.000000 7 8 0.391416 -0.667234 -3.105091 8 -1 -0.601075 -0.692931 -3.224679 9 1 0.262112 -0.443363 -4.032957 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.798593 0.000000 3 H 1.084999 2.397701 0.000000 4 H 1.084992 2.397694 1.762941 0.000000 5 H 1.085372 2.379939 1.774610 1.774756 0.000000 6 X 1.000000 2.057896 2.053281 1.080294 1.070296 7 O 3.200000 4.964325 2.882943 2.884993 3.293738 8 X 3.352611 5.106340 3.353492 2.861155 3.284276 9 H 4.065712 5.854250 3.765017 3.766882 3.995206 6 7 8 9 6 X 0.000000 7 O 3.467395 0.000000 8 X 3.322326 1.000000 0.000000 9 H 4.249028 0.963209 1.208590 0.000000 Interatomic angles: Cl2-C1-H3=110.0301 Cl2-C1-H4=110.0299 H3-C1-H4=108.6658 Cl2-C1-H5=108.6904 H3-C1-H5=109.7011 H4-C1-H5=109.7149 Cl2-C1-X6= 90. H3-C1-X6=159.9699 H4-C1-X6= 62.2561 H5-C1-X6= 61.5988 Cl2-C1-O7=166.0107 H3-C1-O7= 63.4311 H4-C1-O7= 63.5401 H5-C1-O7= 85.2988 X6-C1-O7= 97.0259 C1-O7-X8= 90. C1-O7-H9=150.4416 X8-O7-H9= 75.9681 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.010415 0.191924 0.000274 2 17 1.790078 -0.068334 -0.000107 3 1 -0.431977 -0.263656 -0.879475 4 1 -0.430785 -0.258119 0.883457 5 1 -0.184966 1.259561 -0.003098 6 8 -3.173933 -0.124192 0.000061 7 1 -4.054624 0.265876 -0.001199 ---------------------------------------------------------- Rotational constants (GHZ): 120.1927545 1.7364554 1.7300803 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 84.7505573162 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.616D-04 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) = -574.557644513 A.U. after 10 cycles Convg = 0.4502D-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 0.12698376D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36635312 words. Actual scratch disk usage= 36179723 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 = 0.2222768353D-01 E2= -0.7348702900D-01 alpha-beta T2 = 0.1297139907D+00 E2= -0.4708826888D+00 beta-beta T2 = 0.2222768353D-01 E2= -0.7348702900D-01 ANorm= 0.1083590955D+01 E2 = -0.6178567468D+00 EUMP2 = -0.57517550125958D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.68D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000327683 -0.000511877 -0.005929248 2 17 0.000112248 -0.000203637 0.000222814 3 1 -0.000035039 -0.000183047 -0.000096051 4 1 0.000166957 -0.000057394 -0.000086566 5 1 -0.000043539 0.000055790 0.000293398 6 8 -0.000351516 0.000594317 0.005502328 7 1 -0.000176794 0.000305848 0.000093325 ------------------------------------------------------------------- Cartesian Forces: Max 0.005929248 RMS 0.001782036 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000223( 1) 3 H 1 0.000000( 2) 2 0.000210( 9) 4 H 1 -0.000001( 3) 2 0.000190( 10) 3 -0.000334( 16) 0 5 H 1 -0.000028( 4) 2 -0.000616( 11) 3 -0.000019( 17) 0 X 1 0.000000( 5) 2 0.000706( 12) 3 0.000000( 18) 0 6 O 1 -0.005682( 6) 6 0.000690( 13) 2 -0.001198( 19) 0 X 7 0.000000( 7) 1 -0.000325( 14) 6 0.000001( 20) 0 7 H 7 0.000005( 8) 8 -0.000291( 15) 1 0.000580( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005682008 RMS 0.001306471 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= 1.22D+00 RLast= 1.55D-02 DXMaxT set to 3.00D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.38747 hox 0.02476 0.05910 hcclh1 -0.00177 -0.00919 0.26840 hcclh2 0.03847 -0.00447 -0.11337 0.26939 ocxcl -0.06024 -0.00670 0.04795 0.02038 0.45609 hoxc -0.01653 -0.03437 0.01002 -0.00123 0.04593 ccl 0.03231 -0.00846 -0.01933 -0.00024 -0.05610 ch1 -0.00402 0.00151 0.00216 0.00011 0.00693 ch2 -0.00400 0.00149 0.00215 0.00010 0.00689 ch3 -0.00363 0.00148 0.00170 0.00000 0.00631 ho 0.00009 0.00012 -0.00016 -0.00002 -0.00014 hccl1 0.12601 0.01583 -0.05329 0.06190 0.06703 hccl2 -0.12320 0.01377 -0.01384 -0.06261 -0.07243 hccl3 -0.09954 0.00635 0.07373 -0.00071 0.17489 CO 0.00006 -0.00009 -0.00014 -0.00005 -0.00006 hoxc ccl ch1 ch2 ch3 hoxc 0.10301 ccl 0.01033 0.25352 ch1 -0.00265 -0.00077 0.35954 ch2 -0.00260 -0.00080 0.00044 0.35953 ch3 -0.00293 0.00268 -0.00029 -0.00029 0.35614 ho -0.00045 0.00148 -0.00024 -0.00024 -0.00007 hccl1 -0.03372 0.06740 -0.00910 -0.00906 -0.00665 hccl2 -0.03466 0.06687 -0.00908 -0.00904 -0.00662 hccl3 -0.01124 0.02371 -0.00471 -0.00467 -0.00310 CO 0.00019 0.00185 -0.00033 -0.00033 -0.00010 ho hccl1 hccl2 hccl3 CO ho 0.54655 hccl1 0.00071 0.34337 hccl2 0.00071 -0.00682 0.34299 hccl3 0.00028 0.00626 0.00662 0.38775 CO 0.00008 0.00023 0.00024 0.00006 0.01419 Eigenvalues --- 0.03733 0.07679 0.13012 0.14103 0.19457 Eigenvalues --- 0.25145 0.35030 0.35706 0.35909 0.36339 Eigenvalues --- 0.42766 0.54657 0.58465 0.672821000.00000 RFO step: Lambda=-9.87613294D-06. Quartic linear search produced a step of 0.37589. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.69342 0.00069 0.00099 0.00145 0.00244 1.69586 hox 1.32589 -0.00029 -0.00119 -0.00212 -0.00331 1.32258 hcclh1 2.08920 -0.00033 -0.00051 -0.00092 -0.00143 2.08776 hcclh2 -2.09685 -0.00002 -0.00020 -0.00054 -0.00074 -2.09758 ocxcl 2.92993 -0.00120 -0.00159 -0.00240 -0.00399 2.92594 hoxc 3.60034 0.00058 0.00294 0.00568 0.00862 3.60896 ccl 3.39885 0.00022 -0.00228 0.00084 -0.00144 3.39740 ch1 2.05035 0.00000 0.00039 -0.00012 0.00027 2.05063 ch2 2.05034 0.00000 0.00039 -0.00012 0.00027 2.05061 ch3 2.05106 -0.00003 0.00039 -0.00022 0.00017 2.05123 ho 1.82020 0.00000 0.00001 0.00000 0.00002 1.82022 hccl1 1.92039 0.00021 0.00217 -0.00043 0.00174 1.92213 hccl2 1.92038 0.00019 0.00224 -0.00052 0.00172 1.92211 hccl3 1.89700 -0.00062 0.00220 -0.00110 0.00110 1.89810 CO 6.04712 -0.00568 0.00000 0.00000 0.00000 6.04712 Item Value Threshold Converged? Maximum Force 0.001198 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.008619 0.001800 NO RMS Displacement 0.002820 0.001200 NO Predicted change in Energy=-6.838856D-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 Cl 1 1.797828( 1) 3 3 H 1 1.085144( 2) 2 110.130( 9) 4 4 H 1 1.085134( 3) 2 110.129( 10) 3 119.620( 16) 0 5 5 H 1 1.085462( 4) 2 108.753( 11) 3 -120.183( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 3.200000( 6) 6 97.166( 13) 2 167.644( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963218( 8) 8 75.778( 15) 1 206.778( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.797828 3 1 1.018858 0.000000 -0.373452 4 1 -0.503564 -0.885715 -0.373428 5 1 -0.516754 0.888489 -0.348971 6 -1 -1.000000 0.000000 0.000000 7 8 0.399173 -0.679415 -3.101460 8 -1 -0.593017 -0.706108 -3.223312 9 1 0.268364 -0.451789 -4.028210 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.797828 0.000000 3 H 1.085144 2.398443 0.000000 4 H 1.085134 2.398420 1.761324 0.000000 5 H 1.085462 2.380166 1.774293 1.774421 0.000000 6 X 1.000000 2.057228 2.053108 1.081845 1.069915 7 O 3.200000 4.962255 2.878827 2.880912 3.297490 8 X 3.352611 5.105106 3.349393 2.856939 3.287916 9 H 4.062340 5.849688 3.758271 3.760531 3.993689 6 7 8 9 6 X 0.000000 7 O 3.469632 0.000000 8 X 3.324751 1.000000 0.000000 9 H 4.247273 0.963218 1.206032 0.000000 Interatomic angles: Cl2-C1-H3=110.1299 Cl2-C1-H4=110.1287 H3-C1-H4=108.4984 Cl2-C1-H5=108.7534 H3-C1-H5=109.6544 H4-C1-H5=109.6668 Cl2-C1-X6= 90. H3-C1-X6=159.8701 H4-C1-X6= 62.3508 H5-C1-X6= 61.571 Cl2-C1-O7=165.7443 H3-C1-O7= 63.2131 H4-C1-O7= 63.324 H5-C1-O7= 85.5022 X6-C1-O7= 97.1658 C1-O7-X8= 90. C1-O7-H9=149.928 X8-O7-H9= 75.7784 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.011041 0.195548 0.000349 2 17 1.789204 -0.069636 -0.000142 3 1 -0.434515 -0.258609 -0.878718 4 1 -0.433259 -0.253619 0.882598 5 1 -0.182505 1.263611 -0.002674 6 8 -3.172727 -0.126356 0.000114 7 1 -4.050616 0.269996 -0.001796 ---------------------------------------------------------- Rotational constants (GHZ): 119.1790416 1.7380277 1.7313948 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 84.7711390202 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.624D-04 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) = -574.557610022 A.U. after 10 cycles Convg = 0.3700D-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 0.12665255D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36635312 words. Actual scratch disk usage= 36179723 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 = 0.2223184082D-01 E2= -0.7349767982D-01 alpha-beta T2 = 0.1297218842D+00 E2= -0.4709073803D+00 beta-beta T2 = 0.2223184082D-01 E2= -0.7349767982D-01 ANorm= 0.1083598434D+01 E2 = -0.6179027399D+00 EUMP2 = -0.57517551276167D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000403921 -0.000640412 -0.006542429 2 17 0.000116296 -0.000209690 0.000326077 3 1 -0.000008012 -0.000105898 0.000093704 4 1 0.000085544 -0.000045762 0.000102736 5 1 -0.000053551 0.000075327 0.000425316 6 8 -0.000373282 0.000631751 0.005501815 7 1 -0.000170917 0.000294683 0.000092780 ------------------------------------------------------------------- Cartesian Forces: Max 0.006542429 RMS 0.001886077 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000326( 1) 3 H 1 -0.000040( 2) 2 -0.000175( 9) 4 H 1 -0.000038( 3) 2 -0.000196( 10) 3 -0.000187( 16) 0 5 H 1 -0.000050( 4) 2 -0.000887( 11) 3 -0.000016( 17) 0 X 1 0.000000( 5) 2 0.000708( 12) 3 -0.000001( 18) 0 6 O 1 -0.005687( 6) 6 0.000692( 13) 2 -0.001197( 19) 0 X 7 0.000000( 7) 1 -0.000315( 14) 6 0.000000( 20) 0 7 H 7 0.000004( 8) 8 -0.000281( 15) 1 0.000560( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005686900 RMS 0.001313830 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= 1.68D+00 RLast= 1.09D-02 DXMaxT set to 3.00D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.36835 hox 0.04043 0.05097 hcclh1 0.00654 -0.01474 0.26492 hcclh2 0.04116 -0.00539 -0.11423 0.26937 ocxcl -0.02804 -0.03362 0.03384 0.01572 0.40193 hoxc -0.05438 -0.01671 0.02282 0.00043 0.11119 ccl 0.03402 -0.00255 -0.01661 0.00159 -0.05981 ch1 -0.00471 0.00113 0.00203 -0.00005 0.00818 ch2 -0.00468 0.00113 0.00203 -0.00005 0.00813 ch3 -0.00404 0.00077 0.00156 -0.00023 0.00713 ho -0.00012 0.00023 -0.00004 0.00000 0.00021 hccl1 0.11831 0.01554 -0.05148 0.06125 0.08069 hccl2 -0.13066 0.01305 -0.01219 -0.06336 -0.05914 hccl3 -0.09414 -0.00933 0.06834 -0.00451 0.16706 CO 0.00013 -0.00019 -0.00020 -0.00008 -0.00018 hoxc ccl ch1 ch2 ch3 hoxc 0.06595 ccl -0.00683 0.26133 ch1 -0.00133 -0.00234 0.35984 ch2 -0.00134 -0.00230 0.00074 0.35982 ch3 -0.00076 0.00087 -0.00002 -0.00002 0.35640 ho -0.00068 0.00129 -0.00024 -0.00024 -0.00007 hccl1 -0.03010 0.05468 -0.00764 -0.00763 -0.00526 hccl2 -0.02990 0.05376 -0.00756 -0.00756 -0.00518 hccl3 0.03144 0.00422 -0.00200 -0.00203 -0.00042 CO 0.00044 0.00202 -0.00036 -0.00035 -0.00010 ho hccl1 hccl2 hccl3 CO ho 0.54654 hccl1 0.00059 0.34902 hccl2 0.00059 -0.00079 0.34944 hccl3 0.00042 0.02404 0.02488 0.41298 CO 0.00009 0.00032 0.00033 0.00011 0.01419 Eigenvalues --- 0.01311 0.03861 0.13004 0.14103 0.20004 Eigenvalues --- 0.25130 0.34944 0.35700 0.35909 0.36337 Eigenvalues --- 0.42720 0.54656 0.58447 0.655591000.00000 RFO step: Lambda=-4.31906904D-05. Quartic linear search produced a step of 4.60983. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.69586 0.00069 0.01126 0.00196 0.01322 1.70909 hox 1.32258 -0.00028 -0.01527 -0.00212 -0.01739 1.30519 hcclh1 2.08776 -0.00019 -0.00661 0.00143 -0.00518 2.08258 hcclh2 -2.09758 -0.00002 -0.00340 0.00024 -0.00315 -2.10073 ocxcl 2.92594 -0.00120 -0.01840 -0.00430 -0.02270 2.90324 hoxc 3.60896 0.00056 0.03973 0.01283 0.05256 3.66153 ccl 3.39740 0.00033 -0.00666 0.00418 -0.00248 3.39492 ch1 2.05063 -0.00004 0.00127 -0.00064 0.00063 2.05126 ch2 2.05061 -0.00004 0.00124 -0.00059 0.00065 2.05125 ch3 2.05123 -0.00005 0.00078 -0.00044 0.00034 2.05157 ho 1.82022 0.00000 0.00008 0.00002 0.00009 1.82031 hccl1 1.92213 -0.00017 0.00803 -0.00433 0.00371 1.92584 hccl2 1.92211 -0.00020 0.00795 -0.00480 0.00315 1.92526 hccl3 1.89810 -0.00089 0.00507 -0.00375 0.00132 1.89942 CO 6.04712 -0.00569 0.00000 0.00000 0.00000 6.04712 Item Value Threshold Converged? Maximum Force 0.001197 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.052564 0.001800 NO RMS Displacement 0.015968 0.001200 NO Predicted change in Energy=-4.517531D-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 Cl 1 1.796517( 1) 3 3 H 1 1.085478( 2) 2 110.342( 9) 4 4 H 1 1.085477( 3) 2 110.309( 10) 3 119.323( 16) 0 5 5 H 1 1.085643( 4) 2 108.829( 11) 3 -120.363( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 3.200000( 6) 6 97.923( 13) 2 166.343( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963267( 8) 8 74.782( 15) 1 209.790( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.796517 3 1 1.017780 0.000000 -0.377342 4 1 -0.498549 -0.887561 -0.376755 5 1 -0.519405 0.886607 -0.350383 6 -1 -1.000000 0.000000 0.000000 7 8 0.441117 -0.748328 -3.079841 8 -1 -0.549337 -0.780875 -3.213793 9 1 0.301878 -0.496462 -3.999112 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.796517 0.000000 3 H 1.085478 2.400321 0.000000 4 H 1.085477 2.399881 1.756991 0.000000 5 H 1.085643 2.380133 1.774749 1.774487 0.000000 6 X 1.000000 2.056082 2.052760 1.086813 1.067620 7 O 3.200000 4.953125 2.862872 2.865141 3.323485 8 X 3.352611 5.100465 3.333327 2.839497 3.313684 9 H 4.041102 5.824682 3.725078 3.730296 3.987556 6 7 8 9 6 X 0.000000 7 O 3.481700 0.000000 8 X 3.337863 1.000000 0.000000 9 H 4.234886 0.963267 1.192553 0.000000 Interatomic angles: Cl2-C1-H3=110.3423 Cl2-C1-H4=110.3093 H3-C1-H4=108.0585 Cl2-C1-H5=108.8289 H3-C1-H5=109.6575 H4-C1-H5=109.6336 Cl2-C1-X6= 90. H3-C1-X6=159.6577 H4-C1-X6= 62.6587 H5-C1-X6= 61.4171 Cl2-C1-O7=164.249 H3-C1-O7= 62.3657 H4-C1-O7= 62.4866 H5-C1-O7= 86.9221 X6-C1-O7= 97.9234 C1-O7-X8= 90. C1-O7-H9=146.8687 X8-O7-H9= 74.782 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.012582 0.216011 0.000748 2 17 1.785049 -0.076960 -0.000369 3 1 -0.444183 -0.230173 -0.877061 4 1 -0.442345 -0.229345 0.879929 5 1 -0.165541 1.286942 0.000694 6 8 -3.167690 -0.138769 0.000544 7 1 -4.027742 0.294993 -0.006133 ---------------------------------------------------------- Rotational constants (GHZ): 113.1079251 1.7452724 1.7371327 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 84.8322821960 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.718D-04 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) = -574.557533711 A.U. after 11 cycles Convg = 0.8437D-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 0.12546099D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36635312 words. Actual scratch disk usage= 36179639 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 = 0.2224749207D-01 E2= -0.7352860094D-01 alpha-beta T2 = 0.1297613453D+00 E2= -0.4709814033D+00 beta-beta T2 = 0.2224749207D-01 E2= -0.7352860094D-01 ANorm= 0.1083631085D+01 E2 = -0.6180386052D+00 EUMP2 = -0.57517557231653D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000658242 -0.001215424 -0.007643812 2 17 0.000120089 -0.000171948 0.000534965 3 1 0.000013604 0.000118557 0.000453460 4 1 -0.000096002 0.000031334 0.000444003 5 1 -0.000059773 0.000151310 0.000644022 6 8 -0.000501193 0.000861330 0.005492328 7 1 -0.000134967 0.000224842 0.000075034 ------------------------------------------------------------------- Cartesian Forces: Max 0.007643812 RMS 0.002101815 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000535( 1) 3 H 1 -0.000145( 2) 2 -0.000882( 9) 4 H 1 -0.000136( 3) 2 -0.000868( 10) 3 0.000191( 16) 0 5 H 1 -0.000056( 4) 2 -0.001357( 11) 3 0.000048( 17) 0 X 1 0.000000( 5) 2 0.000684( 12) 3 -0.000011( 18) 0 6 O 1 -0.005700( 6) 6 0.000667( 13) 2 -0.001125( 19) 0 X 7 0.000000( 7) 1 -0.000246( 14) 6 -0.000006( 20) 0 7 H 7 0.000007( 8) 8 -0.000216( 15) 1 0.000431( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005700007 RMS 0.001357570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 Trust test= 1.32D+00 RLast= 6.18D-02 DXMaxT set to 3.00D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.35982 hox 0.04629 0.05036 hcclh1 0.00811 -0.01450 0.26492 hcclh2 0.04177 -0.00485 -0.11403 0.26958 ocxcl -0.01338 -0.04381 0.03110 0.01462 0.37675 hoxc -0.07015 -0.01686 0.02146 -0.00154 0.13870 ccl 0.02959 0.00320 -0.01237 0.00296 -0.05220 ch1 -0.00396 0.00008 0.00143 -0.00028 0.00690 ch2 -0.00398 0.00014 0.00144 -0.00026 0.00693 ch3 -0.00358 0.00001 0.00115 -0.00040 0.00634 ho -0.00022 0.00026 0.00002 0.00000 0.00040 hccl1 0.12128 0.00943 -0.05391 0.05992 0.07567 hccl2 -0.12748 0.00684 -0.01467 -0.06470 -0.06453 hccl3 -0.08526 -0.02214 0.06336 -0.00710 0.15198 CO 0.00008 -0.00012 -0.00019 -0.00007 -0.00009 hoxc ccl ch1 ch2 ch3 hoxc 0.07212 ccl -0.02328 0.25882 ch1 0.00170 -0.00282 0.36002 ch2 0.00154 -0.00273 0.00091 0.35999 ch3 0.00149 0.00070 0.00007 0.00006 0.35644 ho -0.00073 0.00115 -0.00024 -0.00024 -0.00007 hccl1 -0.01166 0.04900 -0.00661 -0.00663 -0.00460 hccl2 -0.01119 0.04836 -0.00657 -0.00659 -0.00455 hccl3 0.06926 0.00177 -0.00126 -0.00131 0.00013 CO 0.00025 0.00224 -0.00038 -0.00038 -0.00012 ho hccl1 hccl2 hccl3 CO ho 0.54654 hccl1 0.00058 0.35453 hccl2 0.00059 0.00461 0.35470 hccl3 0.00056 0.03076 0.03126 0.41827 CO 0.00009 0.00026 0.00027 0.00004 0.01419 Eigenvalues --- 0.00417 0.03855 0.12994 0.14103 0.20030 Eigenvalues --- 0.25120 0.34939 0.35699 0.35909 0.36343 Eigenvalues --- 0.42792 0.54656 0.58438 0.649901000.00000 RFO step: Lambda=-6.49254131D-05. Quartic linear search produced a step of 2.26673. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.70909 0.00067 0.02997 0.00483 0.03480 1.74389 hox 1.30519 -0.00022 -0.03942 -0.00419 -0.04360 1.26159 hcclh1 2.08258 0.00019 -0.01174 0.00351 -0.00823 2.07435 hcclh2 -2.10073 0.00005 -0.00714 0.00177 -0.00537 -2.10610 ocxcl 2.90324 -0.00113 -0.05146 -0.00975 -0.06121 2.84203 hoxc 3.66153 0.00043 0.11915 0.02729 0.14644 3.80797 ccl 3.39492 0.00053 -0.00562 0.00621 0.00060 3.39552 ch1 2.05126 -0.00014 0.00143 -0.00115 0.00028 2.05154 ch2 2.05125 -0.00014 0.00147 -0.00106 0.00040 2.05166 ch3 2.05157 -0.00006 0.00078 -0.00025 0.00052 2.05209 ho 1.82031 0.00001 0.00021 0.00008 0.00029 1.82060 hccl1 1.92584 -0.00088 0.00840 -0.00570 0.00271 1.92854 hccl2 1.92526 -0.00087 0.00714 -0.00571 0.00144 1.92670 hccl3 1.89942 -0.00136 0.00299 -0.00570 -0.00272 1.89671 CO 6.04712 -0.00570 0.00000 0.00000 0.00000 6.04712 Item Value Threshold Converged? Maximum Force 0.001357 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.146444 0.001800 NO RMS Displacement 0.043527 0.001200 NO Predicted change in Energy=-7.852899D-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 Cl 1 1.796834( 1) 3 3 H 1 1.085629( 2) 2 110.497( 9) 4 4 H 1 1.085691( 3) 2 110.392( 10) 3 118.851( 16) 0 5 5 H 1 1.085920( 4) 2 108.673( 11) 3 -120.671( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 3.200000( 6) 6 99.917( 13) 2 162.836( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963419( 8) 8 72.284( 15) 1 218.181( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.796834 3 1 1.016896 0.000000 -0.380148 4 1 -0.491059 -0.891338 -0.378291 5 1 -0.524775 0.884846 -0.347681 6 -1 -1.000000 0.000000 0.000000 7 8 0.551124 -0.930224 -3.011801 8 -1 -0.433933 -0.981048 -3.176357 9 1 0.386577 -0.612807 -3.906422 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.796834 0.000000 3 H 1.085629 2.402775 0.000000 4 H 1.085691 2.401414 1.751689 0.000000 5 H 1.085920 2.378505 1.777852 1.776767 0.000000 6 X 1.000000 2.056359 2.052409 1.093896 1.062861 7 O 3.200000 4.928694 2.829816 2.832496 3.398466 8 X 3.352611 5.087572 3.299416 2.800087 3.389871 9 H 3.973048 5.749096 3.634205 3.646304 3.967136 6 7 8 9 6 X 0.000000 7 O 3.513154 0.000000 8 X 3.372259 1.000000 0.000000 9 H 4.190258 0.963419 1.158375 0.000000 Interatomic angles: Cl2-C1-H3=110.4973 Cl2-C1-H4=110.3915 H3-C1-H4=107.5571 Cl2-C1-H5=108.6733 H3-C1-H5=109.9101 H4-C1-H5=109.8058 Cl2-C1-X6= 90. H3-C1-X6=159.5027 H4-C1-X6= 63.1086 H5-C1-X6= 61.1019 Cl2-C1-O7=160.252 H3-C1-O7= 60.6007 H4-C1-O7= 60.7449 H5-C1-O7= 91.0747 X6-C1-O7= 99.9173 C1-O7-X8= 90. C1-O7-H9=138.4854 X8-O7-H9= 72.2838 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.014566 0.270746 0.001707 2 17 1.773413 -0.096763 -0.000894 3 1 -0.464043 -0.154976 -0.874811 4 1 -0.460900 -0.161411 0.876863 5 1 -0.115347 1.348854 0.007039 6 8 -3.154712 -0.171606 0.001476 7 1 -3.957421 0.360872 -0.015940 ---------------------------------------------------------- Rotational constants (GHZ): 97.1787497 1.7653479 1.7524477 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 84.9404276659 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.077D-04 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) = -574.557444538 A.U. after 12 cycles Convg = 0.7720D-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 0.12372935D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36639949 words. Actual scratch disk usage= 36184167 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 = 0.2227782968D-01 E2= -0.7357268181D-01 alpha-beta T2 = 0.1298558229D+00 E2= -0.4710919011D+00 beta-beta T2 = 0.2227782968D-01 E2= -0.7357268181D-01 ANorm= 0.1083702672D+01 E2 = -0.6182372647D+00 EUMP2 = -0.57517568180310D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000964000 -0.002099796 -0.007575128 2 17 0.000096660 -0.000029899 0.000487616 3 1 0.000035428 0.000250354 0.000582992 4 1 -0.000156328 0.000080055 0.000534985 5 1 -0.000046416 0.000264372 0.000636911 6 8 -0.000878528 0.001547753 0.005359865 7 1 -0.000014816 -0.000012840 -0.000027242 ------------------------------------------------------------------- Cartesian Forces: Max 0.007575128 RMS 0.002138805 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000488( 1) 3 H 1 -0.000171( 2) 2 -0.001146( 9) 4 H 1 -0.000181( 3) 2 -0.001033( 10) 3 0.000338( 16) 0 5 H 1 0.000034( 4) 2 -0.001403( 11) 3 0.000185( 17) 0 X 1 0.000000( 5) 2 0.000453( 12) 3 -0.000041( 18) 0 6 O 1 -0.005619( 6) 6 0.000445( 13) 2 -0.000676( 19) 0 X 7 0.000000( 7) 1 -0.000012( 14) 6 -0.000023( 20) 0 7 H 7 0.000024( 8) 8 -0.000024( 15) 1 -0.000035( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005619049 RMS 0.001331584 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 5 6 7 Trust test= 1.39D+00 RLast= 1.69D-01 DXMaxT set to 4.24D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.35820 hox 0.04725 0.05055 hcclh1 0.00794 -0.01394 0.26513 hcclh2 0.04167 -0.00450 -0.11390 0.26967 ocxcl -0.01067 -0.04536 0.03143 0.01482 0.37220 hoxc -0.07309 -0.01783 0.01960 -0.00272 0.14340 ccl 0.02797 0.00433 -0.01159 0.00316 -0.04930 ch1 -0.00362 -0.00024 0.00129 -0.00033 0.00630 ch2 -0.00364 -0.00020 0.00130 -0.00032 0.00632 ch3 -0.00352 -0.00002 0.00110 -0.00042 0.00623 ho -0.00027 0.00029 0.00003 0.00000 0.00048 hccl1 0.12303 0.00726 -0.05457 0.05957 0.07258 hccl2 -0.12581 0.00481 -0.01528 -0.06502 -0.06747 hccl3 -0.08254 -0.02529 0.06246 -0.00757 0.14721 CO -0.00007 0.00005 -0.00015 -0.00005 0.00016 hoxc ccl ch1 ch2 ch3 hoxc 0.07648 ccl -0.02667 0.25681 ch1 0.00272 -0.00271 0.36003 ch2 0.00258 -0.00263 0.00092 0.36000 ch3 0.00159 0.00088 0.00006 0.00005 0.35643 ho -0.00081 0.00113 -0.00024 -0.00024 -0.00006 hccl1 -0.00461 0.04887 -0.00652 -0.00654 -0.00459 hccl2 -0.00462 0.04837 -0.00651 -0.00652 -0.00455 hccl3 0.07949 0.00331 -0.00139 -0.00142 0.00004 CO -0.00032 0.00234 -0.00040 -0.00040 -0.00013 ho hccl1 hccl2 hccl3 CO ho 0.54654 hccl1 0.00059 0.35517 hccl2 0.00060 0.00514 0.35513 hccl3 0.00061 0.03093 0.03130 0.41742 CO 0.00009 0.00021 0.00023 0.00001 0.01419 Eigenvalues --- 0.00395 0.03858 0.12993 0.14103 0.19923 Eigenvalues --- 0.25103 0.34940 0.35699 0.35909 0.36337 Eigenvalues --- 0.42799 0.54656 0.58434 0.648281000.00000 RFO step: Lambda=-1.52381171D-05. Quartic linear search produced a step of 0.33287. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.74389 0.00044 0.01158 -0.00109 0.01049 1.75438 hox 1.26159 -0.00002 -0.01451 0.00236 -0.01216 1.24943 hcclh1 2.07435 0.00034 -0.00274 0.00254 -0.00020 2.07415 hcclh2 -2.10610 0.00018 -0.00179 0.00200 0.00022 -2.10589 ocxcl 2.84203 -0.00068 -0.02037 0.00216 -0.01821 2.82382 hoxc 3.80797 -0.00003 0.04875 -0.00403 0.04472 3.85269 ccl 3.39552 0.00049 0.00020 0.00326 0.00346 3.39898 ch1 2.05154 -0.00017 0.00009 -0.00063 -0.00053 2.05101 ch2 2.05166 -0.00018 0.00013 -0.00068 -0.00054 2.05112 ch3 2.05209 0.00003 0.00017 0.00005 0.00023 2.05232 ho 1.82060 0.00002 0.00010 0.00005 0.00014 1.82074 hccl1 1.92854 -0.00115 0.00090 -0.00373 -0.00283 1.92572 hccl2 1.92670 -0.00103 0.00048 -0.00276 -0.00229 1.92441 hccl3 1.89671 -0.00140 -0.00090 -0.00336 -0.00426 1.89245 CO 6.04712 -0.00562 0.00000 0.00000 0.00000 6.04712 Item Value Threshold Converged? Maximum Force 0.001403 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.044719 0.001800 NO RMS Displacement 0.013250 0.001200 NO Predicted change in Energy=-1.396986D-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 Cl 1 1.798665( 1) 3 3 H 1 1.085347( 2) 2 110.335( 9) 4 4 H 1 1.085404( 3) 2 110.261( 10) 3 118.840( 16) 0 5 5 H 1 1.086040( 4) 2 108.429( 11) 3 -120.658( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 3.200000( 6) 6 100.519( 13) 2 161.793( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963494( 8) 8 71.587( 15) 1 220.743( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.798665 3 1 1.017702 0.000000 -0.377175 4 1 -0.491166 -0.891955 -0.375863 5 1 -0.525392 0.886323 -0.343334 6 -1 -1.000000 0.000000 0.000000 7 8 0.584171 -0.983050 -2.988705 8 -1 -0.399025 -1.040089 -3.162119 9 1 0.411396 -0.646409 -3.874788 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.798665 0.000000 3 H 1.085347 2.402082 0.000000 4 H 1.085404 2.401125 1.752789 0.000000 5 H 1.086040 2.376923 1.779846 1.778905 0.000000 6 X 1.000000 2.057959 2.052653 1.093512 1.062403 7 O 3.200000 4.922048 2.823902 2.826940 3.423985 8 X 3.352611 5.084327 3.293146 2.791711 3.416516 9 H 3.949820 5.724960 3.608150 3.621793 3.962071 6 7 8 9 6 X 0.000000 7 O 3.522548 0.000000 8 X 3.382595 1.000000 0.000000 9 H 4.174191 0.963494 1.148766 0.000000 Interatomic angles: Cl2-C1-H3=110.3354 Cl2-C1-H4=110.2605 H3-C1-H4=107.6965 Cl2-C1-H5=108.4293 H3-C1-H5=110.1059 H4-C1-H5=110.0149 Cl2-C1-X6= 90. H3-C1-X6=159.6646 H4-C1-X6= 63.0946 H5-C1-X6= 61.0682 Cl2-C1-O7=159.0624 H3-C1-O7= 60.2811 H4-C1-O7= 60.4445 H5-C1-O7= 92.5083 X6-C1-O7=100.5185 C1-O7-X8= 90. C1-O7-H9=135.9604 X8-O7-H9= 71.5873 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.014126 0.287174 0.002119 2 17 1.770011 -0.102770 -0.001043 3 1 -0.467345 -0.133972 -0.874694 4 1 -0.464086 -0.139559 0.878084 5 1 -0.097662 1.367435 0.006761 6 8 -3.151412 -0.181195 0.001650 7 1 -3.934556 0.379703 -0.018346 ---------------------------------------------------------- Rotational constants (GHZ): 92.6239327 1.7710649 1.7565438 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 84.9438806653 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.231D-04 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) = -574.557478250 A.U. after 11 cycles Convg = 0.7425D-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 0.12377692D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36639949 words. Actual scratch disk usage= 36184167 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 = 0.2228176613D-01 E2= -0.7356793599D-01 alpha-beta T2 = 0.1298810336D+00 E2= -0.4710866823D+00 beta-beta T2 = 0.2228176613D-01 E2= -0.7356793599D-01 ANorm= 0.1083717936D+01 E2 = -0.6182225543D+00 EUMP2 = -0.57517570080382D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.83D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000944692 -0.001942521 -0.006201984 2 17 0.000061411 -0.000020586 0.000222480 3 1 0.000005264 0.000124119 0.000222079 4 1 -0.000053650 0.000040788 0.000209461 5 1 0.000015558 0.000130953 0.000332543 6 8 -0.001004893 0.001769265 0.005267530 7 1 0.000031618 -0.000102018 -0.000052108 ------------------------------------------------------------------- Cartesian Forces: Max 0.006201984 RMS 0.001893930 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000222( 1) 3 H 1 -0.000072( 2) 2 -0.000431( 9) 4 H 1 -0.000082( 3) 2 -0.000396( 10) 3 0.000128( 16) 0 5 H 1 -0.000006( 4) 2 -0.000715( 11) 3 0.000156( 17) 0 X 1 0.000000( 5) 2 0.000330( 12) 3 -0.000046( 18) 0 6 O 1 -0.005561( 6) 6 0.000328( 13) 2 -0.000476( 19) 0 X 7 0.000000( 7) 1 0.000071( 14) 6 -0.000028( 20) 0 7 H 7 0.000007( 8) 8 0.000035( 15) 1 -0.000202( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005560907 RMS 0.001241621 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 5 6 7 8 Trust test= 1.36D+00 RLast= 5.13D-02 DXMaxT set to 4.24D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.35639 hox 0.04818 0.05094 hcclh1 0.00766 -0.01348 0.26518 hcclh2 0.04128 -0.00399 -0.11385 0.26970 ocxcl -0.00776 -0.04669 0.03194 0.01550 0.36757 hoxc -0.07624 -0.01950 0.01793 -0.00457 0.14785 ccl 0.02633 0.00502 -0.01141 0.00304 -0.04648 ch1 -0.00329 -0.00048 0.00126 -0.00031 0.00572 ch2 -0.00328 -0.00046 0.00127 -0.00030 0.00570 ch3 -0.00347 -0.00005 0.00107 -0.00042 0.00613 ho -0.00032 0.00030 0.00003 -0.00001 0.00056 hccl1 0.12469 0.00573 -0.05466 0.05961 0.06972 hccl2 -0.12428 0.00340 -0.01538 -0.06499 -0.07012 hccl3 -0.07983 -0.02782 0.06230 -0.00751 0.14255 CO -0.00018 0.00019 -0.00014 -0.00005 0.00036 hoxc ccl ch1 ch2 ch3 hoxc 0.08353 ccl -0.02884 0.25435 ch1 0.00354 -0.00241 0.36000 ch2 0.00350 -0.00234 0.00089 0.35997 ch3 0.00167 0.00105 0.00005 0.00004 0.35641 ho -0.00087 0.00108 -0.00023 -0.00023 -0.00006 hccl1 0.00078 0.05008 -0.00669 -0.00671 -0.00463 hccl2 0.00037 0.04957 -0.00667 -0.00669 -0.00460 hccl3 0.08850 0.00619 -0.00178 -0.00182 -0.00009 CO -0.00080 0.00233 -0.00040 -0.00040 -0.00013 ho hccl1 hccl2 hccl3 CO ho 0.54654 hccl1 0.00062 0.35440 hccl2 0.00062 0.00441 0.35444 hccl3 0.00068 0.02947 0.02991 0.41476 CO 0.00009 0.00023 0.00024 0.00004 0.01419 Eigenvalues --- 0.00459 0.03859 0.12985 0.14101 0.19670 Eigenvalues --- 0.25068 0.34936 0.35698 0.35909 0.36323 Eigenvalues --- 0.42735 0.54656 0.58426 0.645931000.00000 RFO step: Lambda=-1.47494261D-06. Quartic linear search produced a step of 0.40981. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.75438 0.00033 0.00430 -0.00129 0.00301 1.75739 hox 1.24943 0.00004 -0.00498 0.00176 -0.00322 1.24621 hcclh1 2.07415 0.00013 -0.00008 0.00093 0.00085 2.07499 hcclh2 -2.10589 0.00016 0.00009 0.00092 0.00101 -2.10488 ocxcl 2.82382 -0.00048 -0.00746 0.00262 -0.00484 2.81898 hoxc 3.85269 -0.00020 0.01833 -0.00837 0.00996 3.86265 ccl 3.39898 0.00022 0.00142 0.00023 0.00165 3.40063 ch1 2.05101 -0.00007 -0.00022 -0.00007 -0.00029 2.05072 ch2 2.05112 -0.00008 -0.00022 -0.00010 -0.00032 2.05080 ch3 2.05232 -0.00001 0.00009 -0.00009 0.00000 2.05232 ho 1.82074 0.00001 0.00006 -0.00002 0.00004 1.82078 hccl1 1.92572 -0.00043 -0.00116 -0.00048 -0.00163 1.92408 hccl2 1.92441 -0.00040 -0.00094 -0.00011 -0.00105 1.92336 hccl3 1.89245 -0.00072 -0.00175 -0.00038 -0.00212 1.89033 CO 6.04712 -0.00556 0.00000 0.00000 0.00000 6.04712 Item Value Threshold Converged? Maximum Force 0.000715 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.009960 0.001800 NO RMS Displacement 0.003214 0.001200 NO Predicted change in Energy=-2.457939D-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 Cl 1 1.799537( 1) 3 3 H 1 1.085194( 2) 2 110.242( 9) 4 4 H 1 1.085235( 3) 2 110.200( 10) 3 118.888( 16) 0 5 5 H 1 1.086041( 4) 2 108.308( 11) 3 -120.601( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 3.200000( 6) 6 100.691( 13) 2 161.516( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963516( 8) 8 71.403( 15) 1 221.313( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.799537 3 1 1.018174 0.000000 -0.375458 4 1 -0.492034 -0.891745 -0.374737 5 1 -0.524865 0.887480 -0.341148 6 -1 -1.000000 0.000000 0.000000 7 8 0.593642 -0.996942 -2.982230 8 -1 -0.389000 -1.055759 -3.158172 9 1 0.418945 -0.656933 -3.866672 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.799537 0.000000 3 H 1.085194 2.401517 0.000000 4 H 1.085235 2.400995 1.753835 0.000000 5 H 1.086041 2.376055 1.780384 1.779844 0.000000 6 X 1.000000 2.058721 2.052802 1.092550 1.062900 7 O 3.200000 4.920529 2.823009 2.826443 3.431824 8 X 3.352611 5.083781 3.292152 2.790166 3.424946 9 H 3.944392 5.719528 3.602668 3.616438 3.962992 6 7 8 9 6 X 0.000000 7 O 3.525235 0.000000 8 X 3.385558 1.000000 0.000000 9 H 4.170865 0.963516 1.146214 0.000000 Interatomic angles: Cl2-C1-H3=110.2418 Cl2-C1-H4=110.2004 H3-C1-H4=107.8135 Cl2-C1-H5=108.3078 H3-C1-H5=110.1669 H4-C1-H5=110.1141 Cl2-C1-X6= 90. H3-C1-X6=159.7582 H4-C1-X6= 63.0386 H5-C1-X6= 61.1 Cl2-C1-O7=158.7404 H3-C1-O7= 60.2318 H4-C1-O7= 60.4163 H5-C1-O7= 92.9518 X6-C1-O7=100.6911 C1-O7-X8= 90. C1-O7-H9=135.3888 X8-O7-H9= 71.4028 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.013806 0.291695 0.002310 2 17 1.769194 -0.104453 -0.001078 3 1 -0.467680 -0.128785 -0.874625 4 1 -0.464432 -0.132666 0.879203 5 1 -0.091990 1.372566 0.005470 6 8 -3.150697 -0.183620 0.001614 7 1 -3.929466 0.383369 -0.018501 ---------------------------------------------------------- Rotational constants (GHZ): 91.4146246 1.7723686 1.7574077 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 84.9375816505 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.281D-04 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) = -574.557502797 A.U. after 10 cycles Convg = 0.4447D-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 0.12389495D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36621365 words. Actual scratch disk usage= 36165790 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 = 0.2228157120D-01 E2= -0.7356256244D-01 alpha-beta T2 = 0.1298862228D+00 E2= -0.4710758690D+00 beta-beta T2 = 0.2228157120D-01 E2= -0.7356256244D-01 ANorm= 0.1083720151D+01 E2 = -0.6182009939D+00 EUMP2 = -0.57517570379110D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.16D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000946329 -0.001762093 -0.005524448 2 17 0.000043313 -0.000043764 0.000103229 3 1 -0.000007619 0.000025178 0.000029689 4 1 0.000002807 0.000011345 0.000045139 5 1 0.000012005 0.000067114 0.000163073 6 8 -0.001041124 0.001826214 0.005239519 7 1 0.000044288 -0.000123994 -0.000056203 ------------------------------------------------------------------- Cartesian Forces: Max 0.005524448 RMS 0.001778998 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000103( 1) 3 H 1 -0.000017( 2) 2 -0.000052( 9) 4 H 1 -0.000026( 3) 2 -0.000079( 10) 3 0.000006( 16) 0 5 H 1 -0.000002( 4) 2 -0.000351( 11) 3 0.000087( 17) 0 X 1 0.000000( 5) 2 0.000290( 12) 3 -0.000044( 18) 0 6 O 1 -0.005546( 6) 6 0.000289( 13) 2 -0.000415( 19) 0 X 7 0.000000( 7) 1 0.000092( 14) 6 -0.000028( 20) 0 7 H 7 0.000000( 8) 8 0.000050( 15) 1 -0.000242( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005545819 RMS 0.001221232 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 5 6 7 8 9 Trust test= 1.22D+00 RLast= 1.24D-02 DXMaxT set to 4.24D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.34928 hox 0.05129 0.05250 hcclh1 0.00644 -0.01337 0.26491 hcclh2 0.03900 -0.00295 -0.11431 0.26893 ocxcl 0.00310 -0.05101 0.03374 0.01901 0.35102 hoxc -0.08519 -0.02571 0.01781 -0.00761 0.16009 ccl 0.02202 0.00585 -0.01206 0.00166 -0.03979 ch1 -0.00253 -0.00070 0.00141 -0.00005 0.00454 ch2 -0.00237 -0.00079 0.00144 0.00000 0.00429 ch3 -0.00338 -0.00007 0.00109 -0.00040 0.00599 ho -0.00039 0.00030 0.00002 -0.00003 0.00067 hccl1 0.12820 0.00485 -0.05387 0.06090 0.06438 hccl2 -0.12118 0.00212 -0.01463 -0.06387 -0.07492 hccl3 -0.07198 -0.03254 0.06406 -0.00488 0.13027 CO -0.00025 0.00026 -0.00018 -0.00008 0.00048 hoxc ccl ch1 ch2 ch3 hoxc 0.10736 ccl -0.03056 0.25024 ch1 0.00412 -0.00174 0.35989 ch2 0.00443 -0.00158 0.00076 0.35983 ch3 0.00172 0.00126 0.00002 0.00001 0.35640 ho -0.00082 0.00102 -0.00022 -0.00022 -0.00006 hccl1 0.00317 0.05330 -0.00725 -0.00734 -0.00477 hccl2 0.00419 0.05259 -0.00718 -0.00725 -0.00472 hccl3 0.10306 0.01326 -0.00294 -0.00310 -0.00033 CO -0.00105 0.00222 -0.00038 -0.00038 -0.00013 ho hccl1 hccl2 hccl3 CO ho 0.54654 hccl1 0.00067 0.35172 hccl2 0.00068 0.00195 0.35227 hccl3 0.00082 0.02409 0.02538 0.40521 CO 0.00009 0.00031 0.00030 0.00014 0.01419 Eigenvalues --- 0.00519 0.03865 0.12902 0.14077 0.19251 Eigenvalues --- 0.24935 0.34939 0.35698 0.35909 0.36267 Eigenvalues --- 0.42526 0.54656 0.58399 0.636661000.00000 RFO step: Lambda=-7.82499577D-07. Quartic linear search produced a step of 0.49810. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.75739 0.00029 0.00150 0.00040 0.00190 1.75929 hox 1.24621 0.00005 -0.00160 -0.00049 -0.00210 1.24412 hcclh1 2.07499 0.00001 0.00042 0.00002 0.00044 2.07543 hcclh2 -2.10488 0.00009 0.00050 0.00012 0.00062 -2.10425 ocxcl 2.81898 -0.00042 -0.00241 -0.00036 -0.00277 2.81621 hoxc 3.86265 -0.00024 0.00496 -0.00203 0.00293 3.86558 ccl 3.40063 0.00010 0.00082 -0.00032 0.00051 3.40114 ch1 2.05072 -0.00002 -0.00014 0.00007 -0.00007 2.05065 ch2 2.05080 -0.00003 -0.00016 0.00005 -0.00011 2.05069 ch3 2.05232 0.00000 0.00000 0.00003 0.00003 2.05235 ho 1.82078 0.00000 0.00002 -0.00001 0.00001 1.82079 hccl1 1.92408 -0.00005 -0.00081 0.00035 -0.00046 1.92362 hccl2 1.92336 -0.00008 -0.00052 0.00037 -0.00015 1.92321 hccl3 1.89033 -0.00035 -0.00106 0.00021 -0.00085 1.88948 CO 6.04712 -0.00555 0.00000 0.00000 0.00000 6.04712 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000183 0.000300 YES Maximum Displacement 0.002931 0.001800 NO RMS Displacement 0.001318 0.001200 NO Predicted change in Energy=-7.624528D-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 Cl 1 1.799805( 1) 3 3 H 1 1.085156( 2) 2 110.215( 9) 4 4 H 1 1.085177( 3) 2 110.192( 10) 3 118.913( 16) 0 5 5 H 1 1.086057( 4) 2 108.259( 11) 3 -120.565( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 3.200000( 6) 6 100.800( 13) 2 161.357( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963522( 8) 8 71.283( 15) 1 221.481( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.799805 3 1 1.018312 0.000000 -0.374972 4 1 -0.492425 -0.891532 -0.374561 5 1 -0.524466 0.888068 -0.340281 6 -1 -1.000000 0.000000 0.000000 7 8 0.599616 -1.004826 -2.978386 8 -1 -0.382672 -1.064726 -3.155934 9 1 0.424004 -0.665279 -3.862831 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.799805 0.000000 3 H 1.085156 2.401377 0.000000 4 H 1.085177 2.401079 1.754183 0.000000 5 H 1.086057 2.375646 1.780459 1.780219 0.000000 6 X 1.000000 2.058955 2.052849 1.092135 1.063291 7 O 3.200000 4.919382 2.821834 2.825827 3.436016 8 X 3.352611 5.083250 3.290919 2.788921 3.429492 9 H 3.942568 5.717326 3.600133 3.613732 3.964952 6 7 8 9 6 X 0.000000 7 O 3.526930 0.000000 8 X 3.387426 1.000000 0.000000 9 H 4.170353 0.963522 1.144546 0.000000 Interatomic angles: Cl2-C1-H3=110.2152 Cl2-C1-H4=110.1916 H3-C1-H4=107.8516 Cl2-C1-H5=108.2593 H3-C1-H5=110.1755 H4-C1-H5=110.1518 Cl2-C1-X6= 90. H3-C1-X6=159.7848 H4-C1-X6= 63.0139 H5-C1-X6= 61.1245 Cl2-C1-O7=158.5514 H3-C1-O7= 60.1683 H4-C1-O7= 60.3827 H5-C1-O7= 93.1892 X6-C1-O7=100.7999 C1-O7-X8= 90. C1-O7-H9=135.1983 X8-O7-H9= 71.2826 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.013834 0.294370 0.002346 2 17 1.768660 -0.105469 -0.001062 3 1 -0.468238 -0.126024 -0.874261 4 1 -0.464846 -0.127934 0.879918 5 1 -0.088814 1.375565 0.003977 6 8 -3.150082 -0.184833 0.001528 7 1 -3.927667 0.383813 -0.017885 ---------------------------------------------------------- Rotational constants (GHZ): 90.7556417 1.7732425 1.7580286 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 84.9378980397 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.305D-04 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) = -574.557508059 A.U. after 9 cycles Convg = 0.7086D-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 0.12392358D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36621365 words. Actual scratch disk usage= 36165790 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 = 0.2228187658D-01 E2= -0.7356146049D-01 alpha-beta T2 = 0.1298890381D+00 E2= -0.4710739194D+00 beta-beta T2 = 0.2228187658D-01 E2= -0.7356146049D-01 ANorm= 0.1083721731D+01 E2 = -0.6181968404D+00 EUMP2 = -0.57517570489944D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000961295 -0.001660916 -0.005312239 2 17 0.000036222 -0.000061595 0.000062292 3 1 -0.000011752 -0.000030685 -0.000025564 4 1 0.000027301 -0.000007596 0.000001609 5 1 -0.000001944 0.000039419 0.000105801 6 8 -0.001061433 0.001852570 0.005227834 7 1 0.000050311 -0.000131197 -0.000059733 ------------------------------------------------------------------- Cartesian Forces: Max 0.005312239 RMS 0.001743547 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000062( 1) 3 H 1 -0.000002( 2) 2 0.000058( 9) 4 H 1 -0.000007( 3) 2 0.000002( 10) 3 -0.000053( 16) 0 5 H 1 0.000000( 4) 2 -0.000229( 11) 3 0.000036( 17) 0 X 1 0.000000( 5) 2 0.000269( 12) 3 -0.000042( 18) 0 6 O 1 -0.005540( 6) 6 0.000268( 13) 2 -0.000383( 19) 0 X 7 0.000000( 7) 1 0.000102( 14) 6 -0.000026( 20) 0 7 H 7 -0.000001( 8) 8 0.000059( 15) 1 -0.000257( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005540177 RMS 0.001217538 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 5 6 7 8 9 10 Trust test= 1.45D+00 RLast= 5.10D-03 DXMaxT set to 4.24D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.32304 hox 0.06170 0.06037 hcclh1 0.00441 -0.01698 0.26559 hcclh2 0.03157 -0.00224 -0.11466 0.26679 ocxcl 0.04083 -0.06576 0.03648 0.02957 0.29679 hoxc -0.09173 -0.04741 0.02684 -0.00446 0.16908 ccl 0.01189 0.00671 -0.01275 -0.00136 -0.02509 ch1 -0.00122 -0.00061 0.00152 0.00038 0.00267 ch2 -0.00054 -0.00090 0.00162 0.00061 0.00166 ch3 -0.00338 -0.00005 0.00114 -0.00036 0.00597 ho -0.00050 0.00022 0.00004 -0.00005 0.00082 hccl1 0.13223 0.00854 -0.05401 0.06222 0.05884 hccl2 -0.11716 0.00223 -0.01381 -0.06217 -0.08055 hccl3 -0.05069 -0.04355 0.06809 0.00274 0.09975 CO -0.00029 0.00029 -0.00023 -0.00014 0.00053 hoxc ccl ch1 ch2 ch3 hoxc 0.15455 ccl -0.02590 0.24459 ch1 0.00300 -0.00087 0.35976 ch2 0.00340 -0.00050 0.00060 0.35962 ch3 0.00164 0.00146 -0.00002 -0.00002 0.35638 ho -0.00059 0.00096 -0.00021 -0.00021 -0.00005 hccl1 -0.00786 0.05667 -0.00777 -0.00797 -0.00496 hccl2 0.00073 0.05625 -0.00775 -0.00793 -0.00488 hccl3 0.11225 0.02581 -0.00476 -0.00540 -0.00057 CO -0.00105 0.00209 -0.00036 -0.00036 -0.00012 ho hccl1 hccl2 hccl3 CO ho 0.54654 hccl1 0.00069 0.35018 hccl2 0.00072 -0.00045 0.34991 hccl3 0.00099 0.01634 0.01912 0.38495 CO 0.00009 0.00041 0.00037 0.00024 0.01419 Eigenvalues --- 0.00167 0.03773 0.12678 0.14030 0.18923 Eigenvalues --- 0.24432 0.34916 0.35698 0.35908 0.36063 Eigenvalues --- 0.42322 0.54655 0.58185 0.601581000.00000 RFO step: Lambda=-1.24919855D-06. Quartic linear search produced a step of 1.96750. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.75929 0.00027 0.00374 -0.00051 0.00323 1.76252 hox 1.24412 0.00006 -0.00413 0.00030 -0.00383 1.24029 hcclh1 2.07543 -0.00005 0.00086 -0.00083 0.00003 2.07546 hcclh2 -2.10425 0.00004 0.00123 -0.00082 0.00040 -2.10385 ocxcl 2.81621 -0.00038 -0.00544 0.00108 -0.00437 2.81185 hoxc 3.86558 -0.00026 0.00577 -0.00400 0.00176 3.86734 ccl 3.40114 0.00006 0.00099 -0.00082 0.00017 3.40131 ch1 2.05065 0.00000 -0.00014 0.00014 0.00000 2.05065 ch2 2.05069 -0.00001 -0.00022 0.00017 -0.00005 2.05064 ch3 2.05235 0.00000 0.00006 0.00003 0.00009 2.05244 ho 1.82079 0.00000 0.00002 -0.00001 0.00001 1.82080 hccl1 1.92362 0.00006 -0.00091 0.00080 -0.00011 1.92351 hccl2 1.92321 0.00000 -0.00030 0.00044 0.00014 1.92335 hccl3 1.88948 -0.00023 -0.00167 0.00104 -0.00062 1.88886 CO 6.04712 -0.00554 0.00000 0.00000 0.00000 6.04712 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000158 0.000300 YES Maximum Displacement 0.004366 0.001800 NO RMS Displacement 0.001786 0.001200 NO Predicted change in Energy=-1.474867D-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 Cl 1 1.799897( 1) 3 3 H 1 1.085157( 2) 2 110.209( 9) 4 4 H 1 1.085152( 3) 2 110.200( 10) 3 118.915( 16) 0 5 5 H 1 1.086106( 4) 2 108.224( 11) 3 -120.542( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 3.200000( 6) 6 100.985( 13) 2 161.107( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963528( 8) 8 71.063( 15) 1 221.582( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.799897 3 1 1.018354 0.000000 -0.374861 4 1 -0.492413 -0.891451 -0.374698 5 1 -0.524239 0.888500 -0.339656 6 -1 -1.000000 0.000000 0.000000 7 8 0.609762 -1.017187 -2.972124 8 -1 -0.371915 -1.078888 -3.152409 9 1 0.432705 -0.680886 -3.857527 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.799897 0.000000 3 H 1.085157 2.401378 0.000000 4 H 1.085152 2.401254 1.754168 0.000000 5 H 1.086106 2.375278 1.780525 1.780580 0.000000 6 X 1.000000 2.059036 2.052870 1.092121 1.063554 7 O 3.200000 4.917180 2.819112 2.824397 3.442019 8 X 3.352611 5.082091 3.288103 2.786634 3.435898 9 H 3.940984 5.714655 3.596603 3.609748 3.969148 6 7 8 9 6 X 0.000000 7 O 3.529805 0.000000 8 X 3.390600 1.000000 0.000000 9 H 4.170943 0.963528 1.141495 0.000000 Interatomic angles: Cl2-C1-H3=110.2089 Cl2-C1-H4=110.1999 H3-C1-H4=107.852 Cl2-C1-H5=108.2237 H3-C1-H5=110.1778 H4-C1-H5=110.1833 Cl2-C1-X6= 90. H3-C1-X6=159.7911 H4-C1-X6= 63.0139 H5-C1-X6= 61.1395 Cl2-C1-O7=158.2468 H3-C1-O7= 60.0222 H4-C1-O7= 60.3058 H5-C1-O7= 93.529 X6-C1-O7=100.9849 C1-O7-X8= 90. C1-O7-H9=135.0334 X8-O7-H9= 71.0633 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.014160 0.298706 0.002226 2 17 1.767707 -0.107116 -0.000979 3 1 -0.469595 -0.122098 -0.873258 4 1 -0.465707 -0.119871 0.880904 5 1 -0.084151 1.380352 0.001010 6 8 -3.148831 -0.186566 0.001347 7 1 -3.925882 0.382882 -0.016151 ---------------------------------------------------------- Rotational constants (GHZ): 89.7548583 1.7748350 1.7592122 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 84.9443430728 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.338D-04 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) = -574.557504520 A.U. after 10 cycles Convg = 0.2852D-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 0.12390461D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36621365 words. Actual scratch disk usage= 36165790 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 = 0.2228300463D-01 E2= -0.7356259257D-01 alpha-beta T2 = 0.1298933968D+00 E2= -0.4710769972D+00 beta-beta T2 = 0.2228300463D-01 E2= -0.7356259257D-01 ANorm= 0.1083724783D+01 E2 = -0.6182021823D+00 EUMP2 = -0.57517570670206D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000993173 -0.001587853 -0.005218884 2 17 0.000028713 -0.000076177 0.000043122 3 1 -0.000013190 -0.000073463 -0.000043832 4 1 0.000040389 -0.000025223 -0.000005461 5 1 -0.000015056 0.000012766 0.000077686 6 8 -0.001093524 0.001888095 0.005210614 7 1 0.000059495 -0.000138144 -0.000063246 ------------------------------------------------------------------- Cartesian Forces: Max 0.005218884 RMS 0.001728018 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000043( 1) 3 H 1 0.000003( 2) 2 0.000094( 9) 4 H 1 0.000004( 3) 2 0.000009( 10) 3 -0.000092( 16) 0 5 H 1 -0.000007( 4) 2 -0.000163( 11) 3 -0.000013( 17) 0 X 1 0.000000( 5) 2 0.000244( 12) 3 -0.000037( 18) 0 6 O 1 -0.005534( 6) 6 0.000243( 13) 2 -0.000337( 19) 0 X 7 0.000000( 7) 1 0.000117( 14) 6 -0.000021( 20) 0 7 H 7 -0.000001( 8) 8 0.000073( 15) 1 -0.000272( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005534111 RMS 0.001214983 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 5 6 7 8 9 10 11 Trust test= 1.22D+00 RLast= 6.92D-03 DXMaxT set to 4.24D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.28360 hox 0.07113 0.08964 hcclh1 0.00842 -0.02788 0.26720 hcclh2 0.02590 -0.00598 -0.11348 0.26590 ocxcl 0.09439 -0.08077 0.03144 0.03738 0.22431 hoxc -0.06219 -0.08514 0.03630 0.00735 0.13081 ccl 0.00118 0.00447 -0.01152 -0.00330 -0.00997 ch1 -0.00038 0.00024 0.00139 0.00058 0.00147 ch2 0.00084 0.00010 0.00142 0.00090 -0.00024 ch3 -0.00323 -0.00052 0.00130 -0.00024 0.00575 ho -0.00052 -0.00001 0.00010 -0.00003 0.00088 hccl1 0.13015 0.02061 -0.05570 0.06158 0.06124 hccl2 -0.11472 0.00401 -0.01363 -0.06120 -0.08384 hccl3 -0.02310 -0.05831 0.06966 0.00963 0.06326 CO -0.00032 0.00031 -0.00028 -0.00018 0.00054 hoxc ccl ch1 ch2 ch3 hoxc 0.16105 ccl -0.01172 0.24025 ch1 0.00081 -0.00033 0.35968 ch2 0.00026 0.00025 0.00051 0.35950 ch3 0.00211 0.00165 -0.00005 -0.00007 0.35639 ho -0.00031 0.00095 -0.00021 -0.00021 -0.00005 hccl1 -0.02166 0.05748 -0.00791 -0.00808 -0.00525 hccl2 -0.00574 0.05876 -0.00813 -0.00838 -0.00502 hccl3 0.09490 0.03829 -0.00627 -0.00745 -0.00073 CO -0.00092 0.00198 -0.00035 -0.00034 -0.00011 ho hccl1 hccl2 hccl3 CO ho 0.54654 hccl1 0.00065 0.35109 hccl2 0.00073 -0.00176 0.34825 hccl3 0.00112 0.01133 0.01430 0.36395 CO 0.00009 0.00048 0.00043 0.00033 0.01419 Eigenvalues --- 0.00177 0.03160 0.12412 0.13985 0.18742 Eigenvalues --- 0.23049 0.34515 0.35657 0.35731 0.35912 Eigenvalues --- 0.42155 0.53026 0.54661 0.585531000.00000 RFO step: Lambda=-2.36874645D-06. Quartic linear search produced a step of 3.51628. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.76252 0.00024 0.01135 -0.00841 0.00294 1.76546 hox 1.24029 0.00007 -0.01346 0.00944 -0.00402 1.23627 hcclh1 2.07546 -0.00009 0.00010 -0.00072 -0.00062 2.07484 hcclh2 -2.10385 -0.00001 0.00141 -0.00167 -0.00026 -2.10411 ocxcl 2.81185 -0.00034 -0.01535 0.01218 -0.00317 2.80867 hoxc 3.86734 -0.00027 0.00620 -0.01125 -0.00505 3.86229 ccl 3.40131 0.00004 0.00061 -0.00076 -0.00015 3.40116 ch1 2.05065 0.00000 0.00001 0.00007 0.00007 2.05072 ch2 2.05064 0.00000 -0.00017 0.00021 0.00005 2.05069 ch3 2.05244 -0.00001 0.00032 -0.00026 0.00006 2.05250 ho 1.82080 0.00000 0.00004 -0.00004 0.00000 1.82080 hccl1 1.92351 0.00009 -0.00038 0.00061 0.00022 1.92373 hccl2 1.92335 0.00001 0.00050 -0.00032 0.00019 1.92354 hccl3 1.88886 -0.00016 -0.00218 0.00224 0.00006 1.88892 CO 6.04712 -0.00553 0.00000 0.00000 0.00000 6.04712 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000146 0.000300 YES Maximum Displacement 0.005052 0.001800 NO RMS Displacement 0.002016 0.001200 NO Predicted change in Energy=-3.838296D-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 Cl 1 1.799819( 1) 3 3 H 1 1.085196( 2) 2 110.222( 9) 4 4 H 1 1.085177( 3) 2 110.211( 10) 3 118.880( 16) 0 5 5 H 1 1.086138( 4) 2 108.227( 11) 3 -120.557( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 3.200000( 6) 6 101.154( 13) 2 160.925( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963526( 8) 8 70.833( 15) 1 221.293( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.799819 3 1 1.018308 0.000000 -0.375101 4 1 -0.491838 -0.891714 -0.374898 5 1 -0.524474 0.888375 -0.339725 6 -1 -1.000000 0.000000 0.000000 7 8 0.619007 -1.026022 -2.967172 8 -1 -0.362105 -1.089239 -3.149990 9 1 0.440912 -0.697657 -3.855339 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.799819 0.000000 3 H 1.085196 2.401506 0.000000 4 H 1.085177 2.401345 1.753766 0.000000 5 H 1.086138 2.375275 1.780628 1.780736 0.000000 6 X 1.000000 2.058968 2.052868 1.092672 1.063366 7 O 3.200000 4.915292 2.816202 2.823455 3.446149 8 X 3.352611 5.081159 3.285116 2.785136 3.440191 9 H 3.942685 5.715062 3.596132 3.608482 3.975803 6 7 8 9 6 X 0.000000 7 O 3.532423 0.000000 8 X 3.393492 1.000000 0.000000 9 H 4.174517 0.963526 1.138283 0.000000 Interatomic angles: Cl2-C1-H3=110.2217 Cl2-C1-H4=110.2106 H3-C1-H4=107.8113 Cl2-C1-H5=108.227 H3-C1-H5=110.1819 H4-C1-H5=110.1933 Cl2-C1-X6= 90. H3-C1-X6=159.7783 H4-C1-X6= 63.0487 H5-C1-X6= 61.1264 Cl2-C1-O7=158.0088 H3-C1-O7= 59.8663 H4-C1-O7= 60.2555 H5-C1-O7= 93.7633 X6-C1-O7=101.1536 C1-O7-X8= 90. C1-O7-H9=135.2102 X8-O7-H9= 70.8331 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.014642 0.302206 0.001849 2 17 1.766985 -0.108446 -0.000808 3 1 -0.470987 -0.120421 -0.871766 4 1 -0.466205 -0.112249 0.881974 5 1 -0.080750 1.384136 -0.003054 6 8 -3.147672 -0.187461 0.001078 7 1 -3.927275 0.378575 -0.013140 ---------------------------------------------------------- Rotational constants (GHZ): 89.0505718 1.7760481 1.7601207 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 84.9506707093 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.360D-04 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) = -574.557499367 A.U. after 10 cycles Convg = 0.3079D-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 0.12388614D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36621365 words. Actual scratch disk usage= 36165790 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 = 0.2228392814D-01 E2= -0.7356443148D-01 alpha-beta T2 = 0.1298961517D+00 E2= -0.4710812899D+00 beta-beta T2 = 0.2228392814D-01 E2= -0.7356443148D-01 ANorm= 0.1083726907D+01 E2 = -0.6182101529D+00 EUMP2 = -0.57517570951994D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.03D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001030860 -0.001625805 -0.005267650 2 17 0.000023171 -0.000070589 0.000032946 3 1 -0.000012020 -0.000060871 -0.000023132 4 1 0.000028598 -0.000024178 0.000021429 5 1 -0.000017192 0.000012924 0.000095492 6 8 -0.001118884 0.001901609 0.005201398 7 1 0.000065467 -0.000133090 -0.000060483 ------------------------------------------------------------------- Cartesian Forces: Max 0.005267650 RMS 0.001737879 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000033( 1) 3 H 1 -0.000003( 2) 2 0.000053( 9) 4 H 1 0.000000( 3) 2 -0.000046( 10) 3 -0.000071( 16) 0 5 H 1 -0.000011( 4) 2 -0.000199( 11) 3 -0.000016( 17) 0 X 1 0.000000( 5) 2 0.000237( 12) 3 -0.000030( 18) 0 6 O 1 -0.005538( 6) 6 0.000234( 13) 2 -0.000312( 19) 0 X 7 0.000000( 7) 1 0.000124( 14) 6 -0.000013( 20) 0 7 H 7 -0.000002( 8) 8 0.000085( 15) 1 -0.000263( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005537684 RMS 0.001215354 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 5 6 7 8 9 10 11 12 Trust test= 7.34D-01 RLast= 7.81D-03 DXMaxT set to 4.24D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.25165 hox 0.06341 0.15999 hcclh1 0.01894 -0.04207 0.26685 hcclh2 0.02700 -0.01401 -0.11272 0.26595 ocxcl 0.13539 -0.08160 0.02032 0.03694 0.17373 hoxc -0.00076 -0.07193 0.01858 0.00900 0.05060 ccl -0.00452 -0.00457 -0.00870 -0.00325 -0.00094 ch1 -0.00029 0.00165 0.00120 0.00060 0.00109 ch2 0.00092 0.00239 0.00110 0.00090 -0.00070 ch3 -0.00236 -0.00179 0.00132 -0.00012 0.00472 ho -0.00034 -0.00041 0.00013 0.00000 0.00071 hccl1 0.12172 0.04004 -0.05674 0.06057 0.06888 hccl2 -0.11229 0.00585 -0.01413 -0.06084 -0.08748 hccl3 0.00161 -0.07478 0.06795 0.01262 0.03502 CO -0.00018 0.00012 -0.00032 -0.00020 0.00035 hoxc ccl ch1 ch2 ch3 hoxc 0.04142 ccl 0.00021 0.23858 ch1 0.00044 -0.00017 0.35966 ch2 -0.00064 0.00043 0.00048 0.35948 ch3 0.00119 0.00190 -0.00008 -0.00012 0.35640 ho -0.00057 0.00099 -0.00022 -0.00022 -0.00004 hccl1 -0.00828 0.05578 -0.00784 -0.00785 -0.00548 hccl2 -0.00940 0.06007 -0.00831 -0.00861 -0.00511 hccl3 0.04429 0.04789 -0.00722 -0.00878 -0.00102 CO -0.00085 0.00190 -0.00034 -0.00033 -0.00011 ho hccl1 hccl2 hccl3 CO ho 0.54654 hccl1 0.00060 0.35303 hccl2 0.00074 -0.00210 0.34728 hccl3 0.00117 0.00870 0.01048 0.34893 CO 0.00009 0.00054 0.00048 0.00038 0.01419 Eigenvalues --- -0.00115 0.00956 0.12123 0.13934 0.18616 Eigenvalues --- 0.19728 0.33052 0.35479 0.35710 0.35911 Eigenvalues --- 0.41973 0.46438 0.54657 0.584861000.00000 RFO step: Lambda=-1.14549314D-03. Quartic linear search produced a step of 10.62562. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.76546 0.00023 0.03128 -0.18483 -0.15355 1.61191 hox 1.23627 0.00009 -0.04270 0.27734 0.23465 1.47092 hcclh1 2.07484 -0.00007 -0.00658 0.02850 0.02192 2.09676 hcclh2 -2.10411 -0.00002 -0.00273 0.00882 0.00609 -2.09802 ocxcl 2.80867 -0.00031 -0.03372 0.20759 0.17387 2.98254 hoxc 3.86229 -0.00026 -0.05368 0.19406 0.14038 4.00267 ccl 3.40116 0.00003 -0.00156 0.00358 0.00202 3.40318 ch1 2.05072 0.00000 0.00078 -0.00237 -0.00159 2.04913 ch2 2.05069 0.00000 0.00050 -0.00068 -0.00018 2.05050 ch3 2.05250 -0.00001 0.00065 -0.00342 -0.00277 2.04973 ho 1.82080 0.00000 -0.00004 0.00000 -0.00004 1.82076 hccl1 1.92373 0.00005 0.00237 -0.00154 0.00083 1.92456 hccl2 1.92354 -0.00005 0.00200 -0.00520 -0.00320 1.92034 hccl3 1.88892 -0.00020 0.00061 0.00854 0.00915 1.89807 CO 6.04712 -0.00554 0.00000 0.00000 0.00000 6.04712 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.234646 0.001800 NO RMS Displacement 0.092809 0.001200 NO Predicted change in Energy=-5.704403D-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 Cl 1 1.800888( 1) 3 3 H 1 1.084355( 2) 2 110.269( 9) 4 4 H 1 1.085080( 3) 2 110.027( 10) 3 120.135( 16) 0 5 5 H 1 1.084672( 4) 2 108.751( 11) 3 -120.208( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 3.200000( 6) 6 92.356( 13) 2 170.887( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963504( 8) 8 84.277( 15) 1 229.336( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.800888 3 1 1.017207 0.000000 -0.375654 4 1 -0.511818 -0.881675 -0.371604 5 1 -0.516771 0.887628 -0.348682 6 -1 -1.000000 0.000000 0.000000 7 8 0.131522 -0.506388 -3.156941 8 -1 -0.867633 -0.512897 -3.197522 9 1 0.061205 0.112168 -3.892321 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.800888 0.000000 3 H 1.084355 2.402508 0.000000 4 H 1.085080 2.399798 1.765017 0.000000 5 H 1.084672 2.382348 1.772484 1.769458 0.000000 6 X 1.000000 2.059902 2.051887 1.074133 1.069099 7 O 3.200000 4.985357 2.962502 2.883197 3.201543 8 X 3.352611 5.099015 3.432000 2.872005 3.193817 9 H 3.894418 5.694642 3.646021 3.702907 3.673251 6 7 8 9 6 X 0.000000 7 O 3.391614 0.000000 8 X 3.241101 1.000000 0.000000 9 H 4.035951 0.963504 1.317645 0.000000 Interatomic angles: Cl2-C1-H3=110.2692 Cl2-C1-H4=110.0273 H3-C1-H4=108.8951 Cl2-C1-H5=108.7514 H3-C1-H5=109.6068 H4-C1-H5=109.2759 Cl2-C1-X6= 90. H3-C1-X6=159.7308 H4-C1-X6= 61.8561 H5-C1-X6= 61.5475 Cl2-C1-O7=170.5901 H3-C1-O7= 67.6462 H4-C1-O7= 63.4452 H5-C1-O7= 80.3252 X6-C1-O7= 92.3556 C1-O7-X8= 90. C1-O7-H9=130.4191 X8-O7-H9= 84.2773 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000437 0.116731 -0.010237 2 17 -1.793650 -0.038913 0.004581 3 1 0.399135 -0.037598 0.986281 4 1 0.431880 -0.620490 -0.679387 5 1 0.261330 1.110918 -0.356708 6 8 3.190864 -0.130428 -0.000659 7 1 3.870177 0.551723 0.038634 ---------------------------------------------------------- Rotational constants (GHZ): 127.1836374 1.7319617 1.7271110 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 84.7340115486 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.211D-04 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) = -574.557442888 A.U. after 14 cycles Convg = 0.9768D-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 0.12869411D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36658533 words. Actual scratch disk usage= 36202615 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 = 0.2224218168D-01 E2= -0.7350213993D-01 alpha-beta T2 = 0.1297688684D+00 E2= -0.4709471034D+00 beta-beta T2 = 0.2224218168D-01 E2= -0.7350213993D-01 ANorm= 0.1083629656D+01 E2 = -0.6179513833D+00 EUMP2 = -0.57517539427141D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.17D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000931976 -0.000422973 -0.006001193 2 17 0.000553531 -0.000309883 -0.000125238 3 1 0.000375288 -0.000231441 0.000609078 4 1 0.000165718 0.000019680 0.000079649 5 1 -0.000073346 0.000220902 0.000157815 6 8 0.000052110 0.000880347 0.005475809 7 1 -0.000141325 -0.000156633 -0.000195920 ------------------------------------------------------------------- Cartesian Forces: Max 0.006001193 RMS 0.001812702 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000125( 1) 3 H 1 0.000141( 2) 2 -0.001437( 9) 4 H 1 -0.000121( 3) 2 -0.000083( 10) 3 -0.000257( 16) 0 5 H 1 0.000165( 4) 2 -0.000456( 11) 3 0.000093( 17) 0 X 1 0.000000( 5) 2 0.000610( 12) 3 -0.000281( 18) 0 6 O 1 -0.005327( 6) 6 0.000646( 13) 2 -0.001182( 19) 0 X 7 0.000000( 7) 1 -0.000139( 14) 6 -0.000229( 20) 0 7 H 7 0.000059( 8) 8 -0.000264( 15) 1 -0.000438( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005327033 RMS 0.001261353 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 5 6 7 8 9 10 11 13 12 Trust test=-5.53D+00 RLast= 3.59D-01 DXMaxT set to 2.12D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.25665 hox 0.06621 0.14352 hcclh1 0.01594 -0.04138 0.26785 hcclh2 0.02587 -0.01516 -0.11240 0.26584 ocxcl 0.12609 -0.08780 0.02603 0.03923 0.19091 hoxc 0.01006 -0.02725 0.00720 0.00578 0.03137 ccl -0.00670 -0.01045 -0.00697 -0.00283 0.00358 ch1 0.00018 0.00212 0.00100 0.00057 0.00024 ch2 0.00131 0.00311 0.00092 0.00089 -0.00152 ch3 -0.00220 -0.00123 0.00114 -0.00017 0.00451 ho -0.00035 -0.00043 0.00014 0.00000 0.00077 hccl1 0.12429 0.04113 -0.05766 0.06031 0.06325 hccl2 -0.11116 0.00808 -0.01459 -0.06078 -0.08945 hccl3 -0.00114 -0.06727 0.06917 0.01406 0.04051 CO -0.00007 -0.00006 -0.00037 -0.00024 0.00024 hoxc ccl ch1 ch2 ch3 hoxc 0.01031 ccl 0.00058 0.23857 ch1 0.00070 -0.00016 0.35965 ch2 0.00008 0.00043 0.00048 0.35947 ch3 -0.00003 0.00202 -0.00009 -0.00013 0.35638 ho -0.00088 0.00101 -0.00022 -0.00022 -0.00005 hccl1 0.00522 0.05479 -0.00778 -0.00778 -0.00540 hccl2 -0.01079 0.06078 -0.00843 -0.00873 -0.00519 hccl3 0.01992 0.05294 -0.00793 -0.00955 -0.00146 CO -0.00105 0.00184 -0.00032 -0.00032 -0.00010 ho hccl1 hccl2 hccl3 CO ho 0.54654 hccl1 0.00060 0.35357 hccl2 0.00074 -0.00228 0.34649 hccl3 0.00120 0.00621 0.00777 0.34392 CO 0.00009 0.00059 0.00052 0.00043 0.01419 Eigenvalues --- 0.00144 0.00566 0.11909 0.13907 0.18074 Eigenvalues --- 0.19224 0.32702 0.35431 0.35705 0.35910 Eigenvalues --- 0.41814 0.45444 0.54658 0.584821000.00000 RFO step: Lambda=-5.99568711D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.61191 0.00065 0.00000 0.08497 0.08497 1.69688 hox 1.47092 -0.00026 0.00000 -0.12585 -0.12585 1.34507 hcclh1 2.09676 -0.00026 0.00000 -0.01332 -0.01332 2.08344 hcclh2 -2.09802 0.00009 0.00000 -0.00415 -0.00415 -2.10217 ocxcl 2.98254 -0.00118 0.00000 -0.09094 -0.09094 2.89160 hoxc 4.00267 -0.00044 0.00000 -0.12911 -0.12911 3.87356 ccl 3.40318 -0.00013 0.00000 -0.00181 -0.00181 3.40138 ch1 2.04913 0.00014 0.00000 0.00118 0.00118 2.05032 ch2 2.05050 -0.00012 0.00000 0.00028 0.00028 2.05078 ch3 2.04973 0.00016 0.00000 0.00149 0.00149 2.05122 ho 1.82076 0.00006 0.00000 -0.00007 -0.00007 1.82069 hccl1 1.92456 -0.00144 0.00000 0.00015 0.00015 1.92471 hccl2 1.92034 -0.00008 0.00000 0.00176 0.00176 1.92210 hccl3 1.89807 -0.00046 0.00000 -0.00358 -0.00358 1.89449 CO 6.04712 -0.00533 0.00000 0.00000 0.00000 6.04712 Item Value Threshold Converged? Maximum Force 0.001437 0.000450 NO RMS Force 0.000568 0.000300 NO Maximum Displacement 0.129109 0.001800 NO RMS Displacement 0.056695 0.001200 NO Predicted change in Energy=-2.746072D-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 Cl 1 1.799930( 1) 3 3 H 1 1.084982( 2) 2 110.277( 9) 4 4 H 1 1.085226( 3) 2 110.128( 10) 3 119.373( 16) 0 5 5 H 1 1.085460( 4) 2 108.546( 11) 3 -120.445( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 3.200000( 6) 6 97.224( 13) 2 165.677( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963469( 8) 8 77.067( 15) 1 221.939( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.799930 3 1 1.017740 0.000000 -0.376019 4 1 -0.499780 -0.887960 -0.373446 5 1 -0.521456 0.887190 -0.345253 6 -1 -1.000000 0.000000 0.000000 7 8 0.402390 -0.785384 -3.075915 8 -1 -0.589672 -0.816493 -3.197753 9 1 0.276297 -0.355453 -3.928870 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.799930 0.000000 3 H 1.084982 2.402197 0.000000 4 H 1.085226 2.400379 1.758222 0.000000 5 H 1.085460 2.379251 1.776845 1.775507 0.000000 6 X 1.000000 2.059065 2.052478 1.085429 1.065510 7 O 3.200000 4.955060 2.878354 2.850925 3.332793 8 X 3.352611 5.098158 3.348525 2.826641 3.323243 9 H 3.954580 5.746463 3.646757 3.677893 3.875936 6 7 8 9 6 X 0.000000 7 O 3.470559 0.000000 8 X 3.325756 1.000000 0.000000 9 H 4.146239 0.963469 1.223516 0.000000 Interatomic angles: Cl2-C1-H3=110.2775 Cl2-C1-H4=110.128 H3-C1-H4=108.2238 Cl2-C1-H5=108.5463 H3-C1-H5=109.901 H4-C1-H5=109.7597 Cl2-C1-X6= 90. H3-C1-X6=159.7225 H4-C1-X6= 62.5787 H5-C1-X6= 61.2884 Cl2-C1-O7=163.9921 H3-C1-O7= 63.1869 H4-C1-O7= 61.7263 H5-C1-O7= 87.4365 X6-C1-O7= 97.2239 C1-O7-X8= 90. C1-O7-H9=136.468 X8-O7-H9= 77.0667 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.007493 0.215779 -0.009266 2 17 -1.783566 -0.075998 0.004161 3 1 0.440873 -0.151649 0.907877 4 1 0.450352 -0.305821 -0.843547 5 1 0.166350 1.283050 -0.103781 6 8 3.170842 -0.155927 -0.004357 7 1 3.941263 0.419128 0.059164 ---------------------------------------------------------- Rotational constants (GHZ): 109.1045316 1.7484564 1.7394030 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 84.8111510857 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.762D-04 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) = -574.557545662 A.U. after 13 cycles Convg = 0.2015D-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 0.12542606D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36639949 words. Actual scratch disk usage= 36184209 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 = 0.2226094021D-01 E2= -0.7353088785D-01 alpha-beta T2 = 0.1298262040D+00 E2= -0.4710070007D+00 beta-beta T2 = 0.2226094021D-01 E2= -0.7353088785D-01 ANorm= 0.1083673421D+01 E2 = -0.6180687764D+00 EUMP2 = -0.57517561443851D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000307444 -0.001351845 -0.005975232 2 17 0.000249830 -0.000135989 -0.000050697 3 1 0.000065691 0.000038579 0.000303353 4 1 -0.000032581 0.000086469 0.000068209 5 1 -0.000006916 0.000123420 0.000256358 6 8 -0.000487941 0.001315271 0.005418911 7 1 -0.000095527 -0.000075905 -0.000020900 ------------------------------------------------------------------- Cartesian Forces: Max 0.005975232 RMS 0.001815920 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000051( 1) 3 H 1 -0.000044( 2) 2 -0.000630( 9) 4 H 1 -0.000079( 3) 2 -0.000089( 10) 3 0.000136( 16) 0 5 H 1 0.000023( 4) 2 -0.000570( 11) 3 0.000110( 17) 0 X 1 0.000000( 5) 2 0.000564( 12) 3 -0.000172( 18) 0 6 O 1 -0.005566( 6) 6 0.000589( 13) 2 -0.000947( 19) 0 X 7 0.000000( 7) 1 -0.000121( 14) 6 -0.000146( 20) 0 7 H 7 -0.000003( 8) 8 -0.000187( 15) 1 -0.000122( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005566245 RMS 0.001261761 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 5 6 7 8 9 10 11 13 14 12 Trust test=-3.46D-01 RLast= 1.54D-01 DXMaxT set to 1.06D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.25962 hox 0.06724 0.13052 hcclh1 0.01450 -0.04055 0.26812 hcclh2 0.02526 -0.01541 -0.11245 0.26557 ocxcl 0.12129 -0.08745 0.02822 0.04028 0.19832 hoxc 0.01079 -0.02227 0.00651 0.00560 0.02985 ccl -0.00731 -0.01113 -0.00670 -0.00285 0.00499 ch1 0.00025 0.00220 0.00099 0.00060 0.00008 ch2 0.00143 0.00319 0.00095 0.00096 -0.00176 ch3 -0.00222 -0.00105 0.00109 -0.00021 0.00451 ho -0.00039 -0.00039 0.00014 0.00000 0.00083 hccl1 0.12547 0.04020 -0.05751 0.06062 0.06133 hccl2 -0.11070 0.00806 -0.01447 -0.06059 -0.09018 hccl3 -0.00320 -0.06272 0.07024 0.01505 0.04298 CO -0.00013 -0.00002 -0.00041 -0.00028 0.00033 hoxc ccl ch1 ch2 ch3 hoxc 0.00946 ccl 0.00068 0.23841 ch1 0.00058 -0.00009 0.35964 ch2 0.00016 0.00053 0.00045 0.35944 ch3 -0.00025 0.00203 -0.00009 -0.00013 0.35637 ho -0.00094 0.00100 -0.00022 -0.00022 -0.00005 hccl1 0.00691 0.05545 -0.00793 -0.00797 -0.00539 hccl2 -0.01140 0.06142 -0.00857 -0.00889 -0.00522 hccl3 0.01710 0.05507 -0.00827 -0.00996 -0.00158 CO -0.00117 0.00176 -0.00031 -0.00031 -0.00010 ho hccl1 hccl2 hccl3 CO ho 0.54654 hccl1 0.00062 0.35259 hccl2 0.00075 -0.00307 0.34578 hccl3 0.00123 0.00446 0.00637 0.34145 CO 0.00008 0.00064 0.00056 0.00050 0.01419 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step Scaled up to rms of 0.05000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.69688 0.00059 0.00000 0.07939 0.07939 1.77627 hox 1.34507 -0.00019 0.00000 -0.02525 -0.02525 1.31982 hcclh1 2.08344 0.00014 0.00000 0.01837 0.01837 2.10181 hcclh2 -2.10217 0.00011 0.00000 0.01482 0.01482 -2.08734 ocxcl 2.89160 -0.00095 0.00000 -0.12757 -0.12757 2.76403 hoxc 3.87356 -0.00012 0.00000 -0.01643 -0.01643 3.85713 ccl 3.40138 -0.00005 0.00000 -0.00683 -0.00683 3.39454 ch1 2.05032 -0.00004 0.00000 -0.00586 -0.00586 2.04446 ch2 2.05078 -0.00008 0.00000 -0.01067 -0.01067 2.04011 ch3 2.05122 0.00002 0.00000 0.00305 0.00305 2.05427 ho 1.82069 0.00000 0.00000 -0.00039 -0.00039 1.82031 hccl1 1.92471 -0.00063 0.00000 -0.08489 -0.08489 1.83981 hccl2 1.92210 -0.00009 0.00000 -0.01205 -0.01205 1.91005 hccl3 1.89449 -0.00057 0.00000 -0.07683 -0.07683 1.81766 CO 6.04712 -0.00557 0.00000 0.00000 0.00000 6.04712 Item Value Threshold Converged? Maximum Force 0.000947 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.127569 0.001800 NO RMS Displacement 0.050000 0.001200 NO Predicted change in Energy=-3.296315D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.796316( 1) 3 3 H 1 1.081880( 2) 2 105.414( 9) 4 4 H 1 1.079578( 3) 2 109.438( 10) 3 120.425( 16) 0 5 5 H 1 1.087075( 4) 2 104.144( 11) 3 -119.596( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 3.200000( 6) 6 101.773( 13) 2 158.367( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963264( 8) 8 75.620( 15) 1 220.997( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.796316 3 1 1.042967 0.000000 -0.287546 4 1 -0.515549 -0.877855 -0.359262 5 1 -0.520610 0.916586 -0.265645 6 -1 -1.000000 0.000000 0.000000 7 8 0.652890 -1.154879 -2.912042 8 -1 -0.326075 -1.230095 -3.101700 9 1 0.562379 -0.858018 -3.823941 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.796316 0.000000 3 H 1.081880 2.330292 0.000000 4 H 1.079578 2.383890 1.790180 0.000000 5 H 1.087075 2.315782 1.812563 1.796889 0.000000 6 X 1.000000 2.055906 2.063104 1.065078 1.067948 7 O 3.200000 4.891691 2.893767 2.821113 3.559704 8 X 3.352611 5.060634 3.362570 2.771451 3.562204 9 H 3.959165 5.713121 3.670593 3.628543 4.121111 6 7 8 9 6 X 0.000000 7 O 3.542002 0.000000 8 X 3.404093 1.000000 0.000000 9 H 4.218975 0.963264 1.203921 0.000000 Interatomic angles: Cl2-C1-H3=105.4135 Cl2-C1-H4=109.4376 H3-C1-H4=111.8343 Cl2-C1-H5=104.1444 H3-C1-H5=113.3742 H4-C1-H5=112.0612 Cl2-C1-X6= 90. H3-C1-X6=164.5865 H4-C1-X6= 61.4747 H5-C1-X6= 61.3858 Cl2-C1-O7=155.5072 H3-C1-O7= 63.9882 H4-C1-O7= 60.075 H5-C1-O7=100.3484 X6-C1-O7=101.7726 C1-O7-X8= 90. C1-O7-H9=136.9781 X8-O7-H9= 75.6201 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.016220 0.338863 -0.002341 2 17 -1.751996 -0.123551 -0.000136 3 1 0.395112 -0.083823 0.904635 4 1 0.461034 -0.061216 -0.884188 5 1 -0.030884 1.425839 -0.003568 6 8 3.139191 -0.193451 -0.007451 7 1 3.942466 0.333996 0.059084 ---------------------------------------------------------- Rotational constants (GHZ): 80.8549789 1.7921171 1.7731498 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 85.2382274130 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.481D-04 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) = -574.556374836 A.U. after 13 cycles Convg = 0.1725D-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 0.12058332D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36644604 words. Actual scratch disk usage= 36188809 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 = 0.2222724310D-01 E2= -0.7348423822D-01 alpha-beta T2 = 0.1296038795D+00 E2= -0.4707426147D+00 beta-beta T2 = 0.2222724310D-01 E2= -0.7348423822D-01 ANorm= 0.1083539739D+01 E2 = -0.6177110912D+00 EUMP2 = -0.57517408592719D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 2.68D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001735779 0.005523459 0.007599498 2 17 -0.002105366 -0.002614024 0.010359171 3 1 -0.002507896 -0.000585607 -0.010042862 4 1 0.001327367 -0.001947572 -0.004936710 5 1 0.002787669 -0.002254268 -0.007857099 6 8 -0.001182160 0.001984654 0.005210843 7 1 -0.000055392 -0.000106642 -0.000332841 ------------------------------------------------------------------- Cartesian Forces: Max 0.010359171 RMS 0.004652039 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.010359( 1) 3 H 1 0.000252( 2) 2 0.021156( 9) 4 H 1 0.002593( 3) 2 0.008814( 10) 3 -0.004099( 16) 0 5 H 1 -0.001316( 4) 2 0.017326( 11) 3 0.002611( 17) 0 X 1 0.000000( 5) 2 -0.000830( 12) 3 0.000334( 18) 0 6 O 1 -0.005369( 6) 6 -0.000895( 13) 2 -0.000682( 19) 0 X 7 0.000000( 7) 1 -0.000018( 14) 6 -0.000134( 20) 0 7 H 7 0.000287( 8) 8 -0.000101( 15) 1 -0.000350( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.021156452 RMS 0.006887049 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 5 6 7 8 9 10 11 13 14 15 12 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.26208 hox 0.07429 0.07410 hcclh1 0.01909 -0.04355 0.27204 hcclh2 0.02843 -0.01358 -0.10873 0.26852 ocxcl 0.12109 -0.03277 0.03725 0.04410 0.15552 hoxc 0.01055 -0.01367 0.00986 0.00734 0.02416 ccl -0.00761 -0.00509 -0.00567 -0.00262 0.00000 ch1 -0.00056 0.00497 0.00079 0.00017 -0.00315 ch2 -0.00023 0.00536 -0.00020 -0.00025 -0.00590 ch3 -0.00193 -0.00104 0.00139 0.00005 0.00501 ho -0.00040 0.00014 0.00022 0.00002 0.00041 hccl1 0.11542 0.08125 -0.05886 0.05566 0.01600 hccl2 -0.11413 0.00133 -0.01883 -0.06394 -0.09024 hccl3 -0.00965 -0.01581 0.07296 0.01362 -0.00270 CO -0.00014 -0.00009 -0.00046 -0.00033 0.00036 hoxc ccl ch1 ch2 ch3 hoxc 0.00929 ccl 0.00025 0.23760 ch1 -0.00021 -0.00042 0.35952 ch2 -0.00098 0.00018 0.00045 0.35976 ch3 -0.00009 0.00206 -0.00012 -0.00023 0.35640 ho -0.00099 0.00094 -0.00025 -0.00025 -0.00004 hccl1 -0.00351 0.05082 -0.00982 -0.00853 -0.00576 hccl2 -0.01270 0.06216 -0.00796 -0.00739 -0.00558 hccl3 0.00887 0.05108 -0.01078 -0.01194 -0.00165 CO -0.00114 0.00168 -0.00030 -0.00029 -0.00010 ho hccl1 hccl2 hccl3 CO ho 0.54654 hccl1 0.00018 0.32416 hccl2 0.00076 0.00509 0.34872 hccl3 0.00081 -0.03098 0.01130 0.30089 CO 0.00008 0.00075 0.00061 0.00061 0.01419 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.99006. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.77627 -0.00090 -0.01070 0.00000 -0.01070 1.76557 hox 1.31982 -0.00010 -0.08272 0.00000 -0.08272 1.23710 hcclh1 2.10181 -0.00410 -0.02670 0.00000 -0.02670 2.07511 hcclh2 -2.08734 0.00261 -0.01660 0.00000 -0.01660 -2.10394 ocxcl 2.76403 -0.00068 0.04420 0.00000 0.04420 2.80823 hoxc 3.85713 -0.00035 0.00511 0.00000 0.00511 3.86224 ccl 3.39454 0.01036 0.00655 0.00000 0.00655 3.40110 ch1 2.04446 0.00025 0.00621 0.00000 0.00621 2.05066 ch2 2.04011 0.00259 0.01047 0.00000 0.01047 2.05058 ch3 2.05427 -0.00132 -0.00175 0.00000 -0.00175 2.05252 ho 1.82031 0.00029 0.00049 0.00000 0.00049 1.82079 hccl1 1.83981 0.02116 0.08308 0.00000 0.08308 1.92290 hccl2 1.91005 0.00881 0.01336 0.00000 0.01336 1.92340 hccl3 1.81766 0.01733 0.07055 0.00000 0.07055 1.88821 CO 6.04712 -0.00537 0.00000 0.00000 0.00000 6.04712 Item Value Threshold Converged? Maximum Force 0.021156 0.000450 NO RMS Force 0.008308 0.000300 NO Maximum Displacement 0.083083 0.001800 NO RMS Displacement 0.038451 0.001200 NO Predicted change in Energy=-9.116842D-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 Cl 1 1.799784( 1) 3 3 H 1 1.085163( 2) 2 110.174( 9) 4 4 H 1 1.085121( 3) 2 110.203( 10) 3 118.895( 16) 0 5 5 H 1 1.086147( 4) 2 108.186( 11) 3 -120.547( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 3.200000( 6) 6 101.160( 13) 2 160.900( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963523( 8) 8 70.881( 15) 1 221.290( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.799784 3 1 1.018589 0.000000 -0.374240 4 1 -0.492077 -0.891581 -0.374743 5 1 -0.524452 0.888677 -0.338997 6 -1 -1.000000 0.000000 0.000000 7 8 0.619344 -1.027317 -2.966653 8 -1 -0.361747 -1.090650 -3.149543 9 1 0.442114 -0.699249 -3.855100 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.799784 0.000000 3 H 1.085163 2.400814 0.000000 4 H 1.085121 2.401171 1.754146 0.000000 5 H 1.086147 2.374696 1.781001 1.780911 0.000000 6 X 1.000000 2.058937 2.052988 1.092398 1.063396 7 O 3.200000 4.915068 2.816981 2.823417 3.447301 8 X 3.352611 5.080966 3.285902 2.784983 3.441421 9 H 3.942868 5.715079 3.596895 3.608683 3.977278 6 7 8 9 6 X 0.000000 7 O 3.532519 0.000000 8 X 3.393598 1.000000 0.000000 9 H 4.174977 0.963523 1.138946 0.000000 Interatomic angles: Cl2-C1-H3=110.1738 Cl2-C1-H4=110.2029 H3-C1-H4=107.8518 Cl2-C1-H5=108.1864 H3-C1-H5=110.2182 H4-C1-H5=110.213 Cl2-C1-X6= 90. H3-C1-X6=159.8262 H4-C1-X6= 63.0331 H5-C1-X6= 61.1279 Cl2-C1-O7=157.984 H3-C1-O7= 59.9078 H4-C1-O7= 60.2529 H5-C1-O7= 93.8287 X6-C1-O7=101.1597 C1-O7-X8= 90. C1-O7-H9=135.2294 X8-O7-H9= 70.8807 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.014655 0.302569 0.001853 2 17 1.766842 -0.108596 -0.000797 3 1 -0.470241 -0.120035 -0.872139 4 1 -0.466163 -0.111766 0.881983 5 1 -0.079649 1.384604 -0.002963 6 8 -3.147592 -0.187526 0.001141 7 1 -3.927459 0.378130 -0.013576 ---------------------------------------------------------- Rotational constants (GHZ): 88.9629735 1.7761985 1.7602426 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 84.9533231104 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.361D-04 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) = -574.557506126 A.U. after 15 cycles Convg = 0.5419D-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 0.12384357D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36616728 words. Actual scratch disk usage= 36161206 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 = 0.2228324870D-01 E2= -0.7356332428D-01 alpha-beta T2 = 0.1298925542D+00 E2= -0.4710769097D+00 beta-beta T2 = 0.2228324870D-01 E2= -0.7356332428D-01 ANorm= 0.1083724620D+01 E2 = -0.6182035582D+00 EUMP2 = -0.57517570968444D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 2.95D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001040693 -0.001553578 -0.005139481 2 17 0.000003434 -0.000094600 0.000129782 3 1 -0.000047568 -0.000065614 -0.000119047 4 1 0.000043036 -0.000041082 -0.000028342 5 1 0.000015617 -0.000014656 0.000019046 6 8 -0.001119251 0.001902344 0.005201191 7 1 0.000064040 -0.000132813 -0.000063147 ------------------------------------------------------------------- Cartesian Forces: Max 0.005201191 RMS 0.001717035 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000130( 1) 3 H 1 -0.000004( 2) 2 0.000263( 9) 4 H 1 0.000024( 3) 2 0.000044( 10) 3 -0.000111( 16) 0 5 H 1 -0.000025( 4) 2 -0.000024( 11) 3 0.000012( 17) 0 X 1 0.000000( 5) 2 0.000227( 12) 3 -0.000027( 18) 0 6 O 1 -0.005536( 6) 6 0.000223( 13) 2 -0.000317( 19) 0 X 7 0.000000( 7) 1 0.000123( 14) 6 -0.000014( 20) 0 7 H 7 0.000001( 8) 8 0.000083( 15) 1 -0.000264( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005535688 RMS 0.001215771 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 5 6 7 8 9 10 11 13 14 15 16 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.26912 hox 0.07507 0.07424 hcclh1 0.02438 -0.03915 0.27648 hcclh2 0.03284 -0.01005 -0.10519 0.27117 ocxcl 0.12157 -0.01999 0.03441 0.04084 0.12602 hoxc 0.01067 -0.00961 0.00956 0.00679 0.01615 ccl -0.00756 -0.00387 -0.00569 -0.00298 -0.00359 ch1 -0.00120 0.00451 0.00010 -0.00041 -0.00363 ch2 -0.00208 0.00403 -0.00178 -0.00154 -0.00555 ch3 -0.00141 -0.00086 0.00176 0.00036 0.00493 ho -0.00038 0.00022 0.00021 0.00000 0.00018 hccl1 0.10663 0.07827 -0.06775 0.04775 0.00603 hccl2 -0.11888 -0.00365 -0.02204 -0.06642 -0.08411 hccl3 -0.01404 -0.01399 0.06711 0.00844 -0.01802 CO -0.00016 -0.00009 -0.00050 -0.00036 0.00038 hoxc ccl ch1 ch2 ch3 hoxc 0.00702 ccl -0.00052 0.23709 ch1 -0.00044 -0.00048 0.35960 ch2 -0.00104 0.00025 0.00067 0.36031 ch3 -0.00009 0.00206 -0.00017 -0.00037 0.35644 ho -0.00105 0.00089 -0.00025 -0.00025 -0.00004 hccl1 -0.00730 0.04965 -0.00894 -0.00568 -0.00647 hccl2 -0.01151 0.06333 -0.00742 -0.00619 -0.00594 hccl3 0.00387 0.05019 -0.01047 -0.01026 -0.00210 CO -0.00111 0.00161 -0.00029 -0.00028 -0.00010 ho hccl1 hccl2 hccl3 CO ho 0.54653 hccl1 0.00008 0.33386 hccl2 0.00081 0.01336 0.35026 hccl3 0.00070 -0.02841 0.01761 0.29714 CO 0.00008 0.00080 0.00066 0.00068 0.01419 Eigenvalues --- 0.00238 0.00583 0.06294 0.13478 0.15935 Eigenvalues --- 0.18828 0.30907 0.34626 0.35684 0.35930 Eigenvalues --- 0.37534 0.45534 0.54651 0.563051000.00000 RFO step: Lambda=-4.15921038D-05. Quartic linear search produced a step of 0.00030. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.76557 0.00022 0.00000 0.03626 0.03626 1.80183 hox 1.23710 0.00008 0.00000 -0.05911 -0.05911 1.17799 hcclh1 2.07511 -0.00011 0.00000 -0.00491 -0.00491 2.07020 hcclh2 -2.10394 0.00001 0.00000 -0.00133 -0.00133 -2.10528 ocxcl 2.80823 -0.00032 0.00000 -0.03467 -0.03467 2.77356 hoxc 3.86224 -0.00026 0.00000 -0.07755 -0.07755 3.78469 ccl 3.40110 0.00013 0.00000 -0.00031 -0.00031 3.40079 ch1 2.05066 0.00000 0.00000 0.00042 0.00042 2.05108 ch2 2.05058 0.00002 0.00000 0.00014 0.00014 2.05072 ch3 2.05252 -0.00003 0.00000 0.00045 0.00045 2.05297 ho 1.82079 0.00000 0.00000 -0.00008 -0.00008 1.82071 hccl1 1.92290 0.00026 0.00000 0.00104 0.00104 1.92394 hccl2 1.92340 0.00004 0.00000 0.00045 0.00045 1.92385 hccl3 1.88821 -0.00002 0.00000 -0.00094 -0.00094 1.88727 CO 6.04712 -0.00554 0.00000 0.00000 0.00000 6.04712 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000153 0.000300 YES Maximum Displacement 0.077547 0.001800 NO RMS Displacement 0.028347 0.001200 NO Predicted change in Energy=-1.484315D-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 Cl 1 1.799618( 1) 3 3 H 1 1.085384( 2) 2 110.234( 9) 4 4 H 1 1.085192( 3) 2 110.229( 10) 3 118.614( 16) 0 5 5 H 1 1.086385( 4) 2 108.133( 11) 3 -120.623( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 3.200000( 6) 6 103.237( 13) 2 158.913( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963479( 8) 8 67.494( 15) 1 216.847( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.799618 3 1 1.018405 0.000000 -0.375380 4 1 -0.487648 -0.893897 -0.375222 5 1 -0.525914 0.888444 -0.338105 6 -1 -1.000000 0.000000 0.000000 7 8 0.732760 -1.120719 -2.906381 8 -1 -0.240670 -1.203105 -3.120035 9 1 0.536862 -0.902538 -3.824157 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.799618 0.000000 3 H 1.085384 2.401617 0.000000 4 H 1.085192 2.401412 1.751355 0.000000 5 H 1.086385 2.373979 1.782033 1.783137 0.000000 6 X 1.000000 2.058792 2.053015 1.096516 1.062264 7 O 3.200000 4.892789 2.782728 2.819151 3.495288 8 X 3.352611 5.070342 3.250517 2.773194 3.492145 9 H 3.965725 5.720983 3.597294 3.597895 4.060747 6 7 8 9 6 X 0.000000 7 O 3.564480 0.000000 8 X 3.429090 1.000000 0.000000 9 H 4.219087 0.963479 1.091185 0.000000 Interatomic angles: Cl2-C1-H3=110.2337 Cl2-C1-H4=110.2285 H3-C1-H4=107.5809 Cl2-C1-H5=108.1328 H3-C1-H5=110.2787 H4-C1-H5=110.3952 Cl2-C1-X6= 90. H3-C1-X6=159.7663 H4-C1-X6= 63.297 H5-C1-X6= 61.0468 Cl2-C1-O7=155.2638 H3-C1-O7= 58.0639 H4-C1-O7= 60.0246 H5-C1-O7= 96.5806 X6-C1-O7=103.2375 C1-O7-X8= 90. C1-O7-H9=137.6713 X8-O7-H9= 67.4938 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.020172 0.342729 -0.003050 2 17 1.758202 -0.124024 0.001571 3 1 -0.485870 -0.102701 -0.853681 4 1 -0.468144 -0.019988 0.895630 5 1 -0.038788 1.426272 -0.054930 6 8 -3.134045 -0.196636 -0.004025 7 1 -3.945296 0.321533 0.036778 ---------------------------------------------------------- Rotational constants (GHZ): 81.1345974 1.7905013 1.7708417 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 85.0163168700 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.633D-04 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) = -574.557475382 A.U. after 12 cycles Convg = 0.5796D-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 0.12409676D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36644604 words. Actual scratch disk usage= 36188781 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 = 0.2228986203D-01 E2= -0.7357464901D-01 alpha-beta T2 = 0.1299145644D+00 E2= -0.4711018422D+00 beta-beta T2 = 0.2228986203D-01 E2= -0.7357464901D-01 ANorm= 0.1083740877D+01 E2 = -0.6182511402D+00 EUMP2 = -0.57517572652260D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001375951 -0.001748466 -0.005043227 2 17 -0.000054096 -0.000045179 -0.000075907 3 1 0.000014771 -0.000078090 -0.000089246 4 1 0.000020606 -0.000080927 0.000091862 5 1 -0.000060741 -0.000012315 0.000065079 6 8 -0.001445761 0.002000274 0.005099594 7 1 0.000149269 -0.000035297 -0.000048156 ------------------------------------------------------------------- Cartesian Forces: Max 0.005099594 RMS 0.001725937 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000076( 1) 3 H 1 0.000045( 2) 2 0.000161( 9) 4 H 1 0.000026( 3) 2 -0.000220( 10) 3 -0.000109( 16) 0 5 H 1 -0.000001( 4) 2 -0.000140( 11) 3 -0.000114( 17) 0 X 1 0.000000( 5) 2 0.000151( 12) 3 0.000073( 18) 0 6 O 1 -0.005573( 6) 6 0.000114( 13) 2 0.000013( 19) 0 X 7 0.000000( 7) 1 0.000241( 14) 6 0.000122( 20) 0 7 H 7 0.000008( 8) 8 0.000266( 15) 1 -0.000112( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005573003 RMS 0.001222479 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 5 6 7 8 9 10 13 14 15 16 17 Trust test= 1.13D+00 RLast= 1.10D-01 DXMaxT set to 1.50D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.26903 hox 0.07830 0.07289 hcclh1 0.02539 -0.03750 0.27755 hcclh2 0.03400 -0.00899 -0.10439 0.27177 ocxcl 0.12009 -0.01536 0.03465 0.03989 0.12432 hoxc 0.01154 -0.00799 0.00975 0.00775 0.01645 ccl -0.00794 -0.00335 -0.00579 -0.00313 -0.00410 ch1 -0.00152 0.00460 -0.00004 -0.00055 -0.00367 ch2 -0.00252 0.00353 -0.00216 -0.00185 -0.00555 ch3 -0.00128 -0.00078 0.00183 0.00043 0.00482 ho -0.00041 0.00030 0.00021 0.00000 0.00015 hccl1 0.10385 0.07768 -0.06971 0.04589 0.00355 hccl2 -0.11855 -0.00737 -0.02299 -0.06701 -0.08422 hccl3 -0.01637 -0.01320 0.06588 0.00710 -0.02017 CO -0.00020 0.00000 -0.00051 -0.00037 0.00037 hoxc ccl ch1 ch2 ch3 hoxc 0.00595 ccl -0.00165 0.23715 ch1 -0.00035 -0.00049 0.35961 ch2 -0.00125 0.00029 0.00072 0.36046 ch3 0.00021 0.00204 -0.00019 -0.00041 0.35645 ho -0.00100 0.00088 -0.00025 -0.00025 -0.00004 hccl1 -0.00728 0.04949 -0.00877 -0.00499 -0.00665 hccl2 -0.01270 0.06374 -0.00727 -0.00588 -0.00601 hccl3 0.00196 0.05001 -0.01041 -0.00983 -0.00224 CO -0.00078 0.00157 -0.00029 -0.00028 -0.00009 ho hccl1 hccl2 hccl3 CO ho 0.54653 hccl1 0.00006 0.33585 hccl2 0.00082 0.01550 0.35054 hccl3 0.00067 -0.02787 0.01908 0.29666 CO 0.00008 0.00081 0.00068 0.00069 0.01419 Eigenvalues --- 0.00254 0.00579 0.06194 0.13479 0.15950 Eigenvalues --- 0.18877 0.30803 0.34610 0.35685 0.35933 Eigenvalues --- 0.37432 0.45777 0.54651 0.562521000.00000 RFO step: Lambda=-4.86010554D-06. Quartic linear search produced a step of -0.06052. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.80183 0.00011 -0.00219 -0.00547 -0.00767 1.79416 hox 1.17799 0.00027 0.00358 0.00924 0.01282 1.19081 hcclh1 2.07020 -0.00011 0.00030 0.00106 0.00136 2.07156 hcclh2 -2.10528 -0.00011 0.00008 0.00029 0.00037 -2.10491 ocxcl 2.77356 0.00001 0.00210 0.00897 0.01107 2.78462 hoxc 3.78469 -0.00011 0.00469 -0.02691 -0.02222 3.76247 ccl 3.40079 -0.00008 0.00002 -0.00004 -0.00003 3.40076 ch1 2.05108 0.00004 -0.00003 0.00002 -0.00001 2.05107 ch2 2.05072 0.00003 -0.00001 -0.00002 -0.00003 2.05069 ch3 2.05297 0.00000 -0.00003 -0.00014 -0.00017 2.05280 ho 1.82071 0.00001 0.00001 -0.00005 -0.00004 1.82067 hccl1 1.92394 0.00016 -0.00006 -0.00038 -0.00044 1.92350 hccl2 1.92385 -0.00022 -0.00003 -0.00093 -0.00095 1.92290 hccl3 1.88727 -0.00014 0.00006 0.00024 0.00029 1.88757 CO 6.04712 -0.00557 0.00000 0.00000 0.00000 6.04712 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.022217 0.001800 NO RMS Displacement 0.007494 0.001200 NO Predicted change in Energy=-2.495154D-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 Cl 1 1.799605( 1) 3 3 H 1 1.085381( 2) 2 110.208( 9) 4 4 H 1 1.085178( 3) 2 110.174( 10) 3 118.692( 16) 0 5 5 H 1 1.086297( 4) 2 108.150( 11) 3 -120.602( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 3.200000( 6) 6 102.798( 13) 2 159.547( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963457( 8) 8 68.228( 15) 1 215.574( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.799605 3 1 1.018567 0.000000 -0.374930 4 1 -0.489025 -0.893535 -0.374247 5 1 -0.525495 0.888479 -0.338381 6 -1 -1.000000 0.000000 0.000000 7 8 0.708849 -1.090412 -2.923788 8 -1 -0.266308 -1.167817 -3.131339 9 1 0.521578 -0.878355 -3.844771 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.799605 0.000000 3 H 1.085381 2.401267 0.000000 4 H 1.085178 2.400663 1.752495 0.000000 5 H 1.086297 2.374136 1.781814 1.782748 0.000000 6 X 1.000000 2.058781 2.053092 1.095245 1.062568 7 O 3.200000 4.899174 2.789552 2.823796 3.481946 8 X 3.352611 5.074340 3.257682 2.779639 3.477952 9 H 3.978167 5.736073 3.613627 3.614705 4.063600 6 7 8 9 6 X 0.000000 7 O 3.557766 0.000000 8 X 3.421605 1.000000 0.000000 9 H 4.227171 0.963457 1.101607 0.000000 Interatomic angles: Cl2-C1-H3=110.2084 Cl2-C1-H4=110.1739 H3-C1-H4=107.6841 Cl2-C1-H5=108.1496 H3-C1-H5=110.2653 H4-C1-H5=110.367 Cl2-C1-X6= 90. H3-C1-X6=159.7916 H4-C1-X6= 63.2152 H5-C1-X6= 61.0695 Cl2-C1-O7=156.0195 H3-C1-O7= 58.4328 H4-C1-O7= 60.2738 H5-C1-O7= 95.811 X6-C1-O7=102.798 C1-O7-X8= 90. C1-O7-H9=139.0558 X8-O7-H9= 68.2283 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.019367 0.332426 -0.002855 2 17 1.761111 -0.120220 0.001451 3 1 -0.482179 -0.114962 -0.855115 4 1 -0.465259 -0.035922 0.895515 5 1 -0.048671 1.415468 -0.052173 6 8 -3.137550 -0.190902 -0.003743 7 1 -3.958575 0.311820 0.034172 ---------------------------------------------------------- Rotational constants (GHZ): 83.5543498 1.7853953 1.7669821 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 84.9894928330 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.560D-04 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) = -574.557514106 A.U. after 10 cycles Convg = 0.9601D-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 0.12418042D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36644604 words. Actual scratch disk usage= 36188781 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 = 0.2228481424D-01 E2= -0.7356648799D-01 alpha-beta T2 = 0.1298993198D+00 E2= -0.4710819405D+00 beta-beta T2 = 0.2228481424D-01 E2= -0.7356648799D-01 ANorm= 0.1083729186D+01 E2 = -0.6182149165D+00 EUMP2 = -0.57517572902223D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.13D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001296739 -0.001725703 -0.005029444 2 17 -0.000021697 -0.000043403 -0.000018920 3 1 -0.000034434 -0.000060947 -0.000125029 4 1 0.000038780 -0.000035153 -0.000002030 5 1 -0.000038573 -0.000025656 0.000039768 6 8 -0.001352937 0.001885093 0.005156320 7 1 0.000112122 0.000005769 -0.000020666 ------------------------------------------------------------------- Cartesian Forces: Max 0.005156320 RMS 0.001717824 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000019( 1) 3 H 1 0.000011( 2) 2 0.000265( 9) 4 H 1 0.000012( 3) 2 -0.000005( 10) 3 -0.000098( 16) 0 5 H 1 -0.000015( 4) 2 -0.000076( 11) 3 -0.000090( 17) 0 X 1 0.000000( 5) 2 0.000226( 12) 3 0.000071( 18) 0 6 O 1 -0.005612( 6) 6 0.000187( 13) 2 -0.000133( 19) 0 X 7 0.000000( 7) 1 0.000173( 14) 6 0.000112( 20) 0 7 H 7 -0.000001( 8) 8 0.000206( 15) 1 -0.000024( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005611541 RMS 0.001230151 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 5 6 7 8 9 10 11 13 14 15 16 17 18 Trust test= 1.00D+00 RLast= 2.90D-02 DXMaxT set to 1.50D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.27175 hox 0.07875 0.07069 hcclh1 0.02620 -0.03671 0.27829 hcclh2 0.03475 -0.00814 -0.10379 0.27224 ocxcl 0.11813 -0.01397 0.03452 0.03944 0.12106 hoxc 0.01474 -0.00416 0.00801 0.00612 0.01371 ccl -0.00825 -0.00302 -0.00581 -0.00318 -0.00436 ch1 -0.00165 0.00451 -0.00015 -0.00065 -0.00382 ch2 -0.00294 0.00332 -0.00242 -0.00208 -0.00546 ch3 -0.00115 -0.00069 0.00189 0.00048 0.00479 ho -0.00040 0.00032 0.00021 0.00000 0.00010 hccl1 0.10193 0.07688 -0.07118 0.04450 0.00114 hccl2 -0.11960 -0.00784 -0.02356 -0.06747 -0.08276 hccl3 -0.01833 -0.01230 0.06498 0.00610 -0.02174 CO -0.00018 0.00001 -0.00051 -0.00038 0.00037 hoxc ccl ch1 ch2 ch3 hoxc 0.00512 ccl -0.00214 0.23717 ch1 -0.00015 -0.00050 0.35962 ch2 -0.00102 0.00031 0.00076 0.36056 ch3 -0.00003 0.00202 -0.00019 -0.00043 0.35645 ho -0.00101 0.00088 -0.00026 -0.00026 -0.00004 hccl1 -0.00287 0.04930 -0.00867 -0.00449 -0.00677 hccl2 -0.01280 0.06394 -0.00716 -0.00563 -0.00609 hccl3 0.00030 0.04984 -0.01036 -0.00949 -0.00234 CO -0.00103 0.00156 -0.00028 -0.00028 -0.00009 ho hccl1 hccl2 hccl3 CO ho 0.54653 hccl1 0.00004 0.33719 hccl2 0.00083 0.01726 0.35081 hccl3 0.00065 -0.02747 0.02032 0.29639 CO 0.00008 0.00081 0.00067 0.00069 0.01419 Eigenvalues --- 0.00234 0.00640 0.06061 0.13469 0.15950 Eigenvalues --- 0.18932 0.30719 0.34590 0.35684 0.35936 Eigenvalues --- 0.37361 0.45948 0.54650 0.562121000.00000 RFO step: Lambda=-9.02784410D-07. Quartic linear search produced a step of -0.00761. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.79416 0.00019 0.00006 0.00294 0.00299 1.79716 hox 1.19081 0.00021 -0.00010 -0.00189 -0.00199 1.18882 hcclh1 2.07156 -0.00010 -0.00001 -0.00029 -0.00030 2.07125 hcclh2 -2.10491 -0.00009 0.00000 -0.00032 -0.00033 -2.10524 ocxcl 2.78462 -0.00013 -0.00008 -0.00365 -0.00374 2.78089 hoxc 3.76247 -0.00002 0.00017 -0.00433 -0.00416 3.75831 ccl 3.40076 -0.00002 0.00000 -0.00008 -0.00008 3.40068 ch1 2.05107 0.00001 0.00000 0.00002 0.00002 2.05109 ch2 2.05069 0.00001 0.00000 0.00000 0.00000 2.05069 ch3 2.05280 -0.00001 0.00000 0.00002 0.00002 2.05282 ho 1.82067 0.00000 0.00000 0.00000 0.00000 1.82066 hccl1 1.92350 0.00027 0.00000 0.00028 0.00028 1.92378 hccl2 1.92290 0.00000 0.00001 -0.00014 -0.00014 1.92276 hccl3 1.88757 -0.00008 0.00000 -0.00030 -0.00030 1.88727 CO 6.04712 -0.00561 0.00000 0.00000 0.00000 6.04712 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.004160 0.001800 NO RMS Displacement 0.001724 0.001200 NO Predicted change in Energy=-4.515001D-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 Cl 1 1.799564( 1) 3 3 H 1 1.085393( 2) 2 110.225( 9) 4 4 H 1 1.085177( 3) 2 110.166( 10) 3 118.674( 16) 0 5 5 H 1 1.086307( 4) 2 108.132( 11) 3 -120.621( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 3.200000( 6) 6 102.970( 13) 2 159.333( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963454( 8) 8 68.115( 15) 1 215.336( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.799564 3 1 1.018473 0.000000 -0.375221 4 1 -0.488777 -0.893727 -0.374109 5 1 -0.525842 0.888403 -0.338074 6 -1 -1.000000 0.000000 0.000000 7 8 0.718191 -1.100574 -2.917694 8 -1 -0.256298 -1.179784 -3.127686 9 1 0.531908 -0.896063 -3.840580 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.799564 0.000000 3 H 1.085393 2.401452 0.000000 4 H 1.085177 2.400521 1.752299 0.000000 5 H 1.086307 2.373871 1.782006 1.782879 0.000000 6 X 1.000000 2.058745 2.053052 1.095470 1.062252 7 O 3.200000 4.896895 2.786683 2.823010 3.486845 8 X 3.352611 5.073004 3.254688 2.778140 3.483100 9 H 3.979435 5.735597 3.612255 3.613616 4.070712 6 7 8 9 6 X 0.000000 7 O 3.560391 0.000000 8 X 3.424530 1.000000 0.000000 9 H 4.230806 0.963454 1.099993 0.000000 Interatomic angles: Cl2-C1-H3=110.2246 Cl2-C1-H4=110.1662 H3-C1-H4=107.6657 Cl2-C1-H5=108.1324 H3-C1-H5=110.2815 H4-C1-H5=110.3785 Cl2-C1-X6= 90. H3-C1-X6=159.7754 H4-C1-X6= 63.2299 H5-C1-X6= 61.0488 Cl2-C1-O7=155.7524 H3-C1-O7= 58.2779 H4-C1-O7= 60.2316 H5-C1-O7= 96.0937 X6-C1-O7=102.9696 C1-O7-X8= 90. C1-O7-H9=139.1993 X8-O7-H9= 68.1145 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.019894 0.336320 -0.003052 2 17 1.760182 -0.121727 0.001535 3 1 -0.483610 -0.111043 -0.854185 4 1 -0.465502 -0.029085 0.896102 5 1 -0.044461 1.419515 -0.054131 6 8 -3.136207 -0.191908 -0.004013 7 1 -3.959238 0.307311 0.036529 ---------------------------------------------------------- Rotational constants (GHZ): 82.7740162 1.7869237 1.7681249 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 84.9973272234 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.586D-04 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) = -574.557510125 A.U. after 10 cycles Convg = 0.3039D-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 0.12420059D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36644604 words. Actual scratch disk usage= 36188781 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 = 0.2228546137D-01 E2= -0.7356774227D-01 alpha-beta T2 = 0.1299007925D+00 E2= -0.4710842128D+00 beta-beta T2 = 0.2228546137D-01 E2= -0.7356774227D-01 ANorm= 0.1083730462D+01 E2 = -0.6182196973D+00 EUMP2 = -0.57517572982239D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.92D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001282423 -0.001749215 -0.005005857 2 17 -0.000007631 -0.000038466 -0.000014929 3 1 -0.000025742 -0.000066018 -0.000115701 4 1 0.000047781 -0.000044559 -0.000009200 5 1 -0.000037031 -0.000015142 0.000022666 6 8 -0.001377072 0.001903721 0.005144529 7 1 0.000117271 0.000009678 -0.000021508 ------------------------------------------------------------------- Cartesian Forces: Max 0.005144529 RMS 0.001715345 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000015( 1) 3 H 1 0.000016( 2) 2 0.000241( 9) 4 H 1 0.000018( 3) 2 0.000006( 10) 3 -0.000122( 16) 0 5 H 1 -0.000002( 4) 2 -0.000048( 11) 3 -0.000077( 17) 0 X 1 0.000000( 5) 2 0.000219( 12) 3 0.000072( 18) 0 6 O 1 -0.005612( 6) 6 0.000179( 13) 2 -0.000096( 19) 0 X 7 0.000000( 7) 1 0.000181( 14) 6 0.000119( 20) 0 7 H 7 0.000000( 8) 8 0.000217( 15) 1 -0.000019( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005611883 RMS 0.001229872 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 5 6 7 8 9 10 11 13 14 15 16 17 18 19 Trust test= 1.77D+00 RLast= 6.68D-03 DXMaxT set to 1.50D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.26100 hox 0.07612 0.07755 hcclh1 0.03130 -0.03773 0.27800 hcclh2 0.03840 -0.00810 -0.10409 0.27198 ocxcl 0.12755 -0.00595 0.02936 0.03579 0.11165 hoxc 0.02589 0.00967 0.00035 0.00122 0.00753 ccl -0.00785 -0.00303 -0.00596 -0.00334 -0.00525 ch1 -0.00232 0.00472 -0.00013 -0.00063 -0.00325 ch2 -0.00379 0.00348 -0.00255 -0.00218 -0.00473 ch3 -0.00106 -0.00067 0.00194 0.00051 0.00472 ho -0.00039 0.00035 0.00020 -0.00001 0.00007 hccl1 0.09192 0.08041 -0.07095 0.04476 0.00972 hccl2 -0.11981 -0.00798 -0.02424 -0.06796 -0.08216 hccl3 -0.01749 -0.01201 0.06377 0.00497 -0.02522 CO -0.00024 0.00008 -0.00051 -0.00038 0.00042 hoxc ccl ch1 ch2 ch3 hoxc 0.00398 ccl -0.00311 0.23715 ch1 0.00084 -0.00050 0.35962 ch2 0.00013 0.00033 0.00078 0.36063 ch3 -0.00015 0.00202 -0.00020 -0.00045 0.35646 ho -0.00102 0.00087 -0.00025 -0.00025 -0.00004 hccl1 0.01232 0.04937 -0.00872 -0.00421 -0.00687 hccl2 -0.01230 0.06405 -0.00705 -0.00542 -0.00614 hccl3 -0.00282 0.04964 -0.01027 -0.00919 -0.00241 CO -0.00094 0.00156 -0.00028 -0.00027 -0.00009 ho hccl1 hccl2 hccl3 CO ho 0.54653 hccl1 0.00004 0.33641 hccl2 0.00083 0.01903 0.35105 hccl3 0.00063 -0.02623 0.02113 0.29590 CO 0.00008 0.00081 0.00068 0.00070 0.01419 Eigenvalues --- 0.00006 0.00576 0.05576 0.13348 0.15890 Eigenvalues --- 0.18826 0.30519 0.34500 0.35679 0.35938 Eigenvalues --- 0.37307 0.45913 0.54649 0.560631000.00000 RFO step: Lambda=-4.06507903D-06. Quartic linear search produced a step of 2.60768. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.79716 0.00018 0.00781 -0.04852 -0.04071 1.75645 hox 1.18882 0.00022 -0.00518 0.04403 0.03885 1.22767 hcclh1 2.07125 -0.00012 -0.00079 0.00632 0.00553 2.07678 hcclh2 -2.10524 -0.00008 -0.00085 0.00429 0.00344 -2.10179 ocxcl 2.78089 -0.00010 -0.00974 0.04760 0.03785 2.81874 hoxc 3.75831 -0.00002 -0.01085 0.13219 0.12134 3.87966 ccl 3.40068 -0.00001 -0.00020 0.00166 0.00146 3.40214 ch1 2.05109 0.00002 0.00006 -0.00066 -0.00061 2.05049 ch2 2.05069 0.00002 -0.00001 -0.00016 -0.00017 2.05052 ch3 2.05282 0.00000 0.00005 -0.00062 -0.00058 2.05225 ho 1.82066 0.00000 -0.00001 0.00017 0.00016 1.82082 hccl1 1.92378 0.00024 0.00073 -0.00247 -0.00173 1.92205 hccl2 1.92276 0.00001 -0.00035 0.00123 0.00088 1.92364 hccl3 1.88727 -0.00005 -0.00078 0.00225 0.00147 1.88874 CO 6.04712 -0.00561 0.00000 0.00000 0.00000 6.04712 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.121343 0.001800 NO RMS Displacement 0.035940 0.001200 NO Predicted change in Energy=-1.997674D-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 Cl 1 1.800336( 1) 3 3 H 1 1.085072( 2) 2 110.125( 9) 4 4 H 1 1.085087( 3) 2 110.217( 10) 3 118.991( 16) 0 5 5 H 1 1.086001( 4) 2 108.217( 11) 3 -120.424( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 3.200000( 6) 6 100.637( 13) 2 161.502( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963539( 8) 8 70.341( 15) 1 222.288( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.800336 3 1 1.018821 0.000000 -0.373343 4 1 -0.493510 -0.890650 -0.374972 5 1 -0.522382 0.889528 -0.339494 6 -1 -1.000000 0.000000 0.000000 7 8 0.590693 -0.997820 -2.982522 8 -1 -0.392123 -1.056386 -3.157576 9 1 0.396008 -0.647125 -3.858603 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.800336 0.000000 3 H 1.085072 2.400600 0.000000 4 H 1.085087 2.401827 1.755108 0.000000 5 H 1.086001 2.375504 1.779807 1.780765 0.000000 6 X 1.000000 2.059420 2.053052 1.091051 1.065192 7 O 3.200000 4.921412 2.826085 2.826004 3.433164 8 X 3.352611 5.084349 3.295250 2.789379 3.427117 9 H 3.932481 5.709569 3.599125 3.603641 3.948274 6 7 8 9 6 X 0.000000 7 O 3.524399 0.000000 8 X 3.384635 1.000000 0.000000 9 H 4.154085 0.963539 1.131408 0.000000 Interatomic angles: Cl2-C1-H3=110.1252 Cl2-C1-H4=110.2165 H3-C1-H4=107.9473 Cl2-C1-H5=108.2166 H3-C1-H5=110.1259 H4-C1-H5=110.2132 Cl2-C1-X6= 90. H3-C1-X6=159.8748 H4-C1-X6= 62.9472 H5-C1-X6= 61.2483 Cl2-C1-O7=158.7548 H3-C1-O7= 60.3956 H4-C1-O7= 60.3914 H5-C1-O7= 93.0285 X6-C1-O7=100.6373 C1-O7-X8= 90. C1-O7-H9=134.1589 X8-O7-H9= 70.3406 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.012811 0.291070 0.001510 2 17 1.769226 -0.104170 -0.000546 3 1 -0.465619 -0.129869 -0.876725 4 1 -0.465827 -0.132504 0.878381 5 1 -0.091932 1.372008 0.002157 6 8 -3.151516 -0.185412 0.000559 7 1 -3.918200 0.398135 -0.008053 ---------------------------------------------------------- Rotational constants (GHZ): 91.1650217 1.7723615 1.7573310 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 84.9275715628 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.297D-04 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) = -574.557513474 A.U. after 12 cycles Convg = 0.7504D-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 0.12399286D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36621365 words. Actual scratch disk usage= 36165790 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 = 0.2228150797D-01 E2= -0.7355804552D-01 alpha-beta T2 = 0.1298913385D+00 E2= -0.4710680830D+00 beta-beta T2 = 0.2228150797D-01 E2= -0.7355804552D-01 ANorm= 0.1083722453D+01 E2 = -0.6181841740D+00 EUMP2 = -0.57517569764804D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001098677 -0.001437332 -0.005009594 2 17 -0.000022462 -0.000110607 -0.000016420 3 1 -0.000021185 -0.000140412 -0.000127700 4 1 0.000047717 -0.000011153 -0.000033685 5 1 -0.000095840 -0.000006489 0.000040934 6 8 -0.001080413 0.001855899 0.005227208 7 1 0.000073506 -0.000149905 -0.000080743 ------------------------------------------------------------------- Cartesian Forces: Max 0.005227208 RMS 0.001695972 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000016( 1) 3 H 1 0.000024( 2) 2 0.000261( 9) 4 H 1 -0.000001( 3) 2 0.000074( 10) 3 -0.000091( 16) 0 5 H 1 0.000028( 4) 2 -0.000107( 11) 3 -0.000168( 17) 0 X 1 0.000000( 5) 2 0.000221( 12) 3 -0.000012( 18) 0 6 O 1 -0.005515( 6) 6 0.000213( 13) 2 -0.000391( 19) 0 X 7 0.000000( 7) 1 0.000146( 14) 6 -0.000014( 20) 0 7 H 7 0.000004( 8) 8 0.000098( 15) 1 -0.000304( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005514529 RMS 0.001213099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 5 6 7 8 9 10 11 13 14 15 16 17 18 20 19 Trust test=-1.61D+01 RLast= 1.39D-01 DXMaxT set to 7.50D-02 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.26201 hox 0.07298 0.06654 hcclh1 0.03173 -0.03432 0.27818 hcclh2 0.03913 -0.00499 -0.10424 0.27171 ocxcl 0.12710 -0.00216 0.02892 0.03529 0.11066 hoxc 0.02559 0.00958 0.00025 0.00160 0.00856 ccl -0.00766 -0.00214 -0.00626 -0.00359 -0.00564 ch1 -0.00242 0.00426 -0.00014 -0.00061 -0.00325 ch2 -0.00404 0.00285 -0.00262 -0.00220 -0.00464 ch3 -0.00094 -0.00053 0.00193 0.00050 0.00466 ho -0.00039 0.00036 0.00020 -0.00002 0.00005 hccl1 0.09021 0.07322 -0.07085 0.04531 0.00986 hccl2 -0.11991 -0.00871 -0.02458 -0.06820 -0.08187 hccl3 -0.01884 -0.01091 0.06346 0.00443 -0.02610 CO -0.00023 0.00008 -0.00052 -0.00038 0.00041 hoxc ccl ch1 ch2 ch3 hoxc 0.00586 ccl -0.00304 0.23710 ch1 0.00080 -0.00046 0.35961 ch2 0.00019 0.00039 0.00079 0.36067 ch3 -0.00023 0.00201 -0.00020 -0.00046 0.35646 ho -0.00103 0.00087 -0.00025 -0.00025 -0.00004 hccl1 0.01205 0.04988 -0.00882 -0.00414 -0.00685 hccl2 -0.01239 0.06419 -0.00699 -0.00530 -0.00617 hccl3 -0.00267 0.04950 -0.01026 -0.00903 -0.00247 CO -0.00098 0.00156 -0.00028 -0.00027 -0.00009 ho hccl1 hccl2 hccl3 CO ho 0.54653 hccl1 0.00004 0.33448 hccl2 0.00084 0.02000 0.35117 hccl3 0.00061 -0.02620 0.02176 0.29590 CO 0.00008 0.00080 0.00067 0.00069 0.01419 Eigenvalues --- 0.00261 0.00598 0.05204 0.13176 0.15854 Eigenvalues --- 0.18634 0.30355 0.34370 0.35673 0.35939 Eigenvalues --- 0.37262 0.45780 0.54648 0.559341000.00000 RFO step: Lambda=-6.80098617D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.75645 0.00021 0.00000 0.02442 0.02442 1.78087 hox 1.22767 0.00010 0.00000 -0.02069 -0.02069 1.20698 hcclh1 2.07678 -0.00009 0.00000 -0.00328 -0.00328 2.07350 hcclh2 -2.10179 -0.00017 0.00000 -0.00224 -0.00224 -2.10403 ocxcl 2.81874 -0.00039 0.00000 -0.02433 -0.02433 2.79441 hoxc 3.87966 -0.00030 0.00000 -0.06626 -0.06626 3.81340 ccl 3.40214 -0.00002 0.00000 -0.00084 -0.00084 3.40130 ch1 2.05049 0.00002 0.00000 0.00035 0.00035 2.05084 ch2 2.05052 0.00000 0.00000 0.00010 0.00010 2.05061 ch3 2.05225 0.00003 0.00000 0.00038 0.00038 2.05262 ho 1.82082 0.00000 0.00000 -0.00008 -0.00008 1.82074 hccl1 1.92205 0.00026 0.00000 0.00114 0.00114 1.92318 hccl2 1.92364 0.00007 0.00000 -0.00057 -0.00057 1.92307 hccl3 1.88874 -0.00011 0.00000 -0.00110 -0.00110 1.88764 CO 6.04712 -0.00551 0.00000 0.00000 0.00000 6.04712 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000174 0.000300 YES Maximum Displacement 0.066261 0.001800 NO RMS Displacement 0.020045 0.001200 NO Predicted change in Energy=-2.391682D-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 Cl 1 1.799893( 1) 3 3 H 1 1.085257( 2) 2 110.190( 9) 4 4 H 1 1.085138( 3) 2 110.184( 10) 3 118.803( 16) 0 5 5 H 1 1.086202( 4) 2 108.154( 11) 3 -120.552( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 3.200000( 6) 6 102.037( 13) 2 160.108( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963495( 8) 8 69.155( 15) 1 218.491( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.799893 3 1 1.018570 0.000000 -0.374565 4 1 -0.490713 -0.892494 -0.374406 5 1 -0.524656 0.888841 -0.338426 6 -1 -1.000000 0.000000 0.000000 7 8 0.667311 -1.064865 -2.942917 8 -1 -0.310704 -1.135819 -3.139009 9 1 0.478966 -0.796730 -3.848980 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.799893 0.000000 3 H 1.085257 2.401198 0.000000 4 H 1.085138 2.401026 1.753420 0.000000 5 H 1.086202 2.374387 1.781261 1.782022 0.000000 6 X 1.000000 2.059033 2.053028 1.093663 1.063261 7 O 3.200000 4.906474 2.802454 2.822761 3.467149 8 X 3.352611 5.077340 3.270964 2.781122 3.462411 9 H 3.959651 5.724854 3.605206 3.608616 4.021492 6 7 8 9 6 X 0.000000 7 O 3.546071 0.000000 8 X 3.408606 1.000000 0.000000 9 H 4.199615 0.963495 1.114728 0.000000 Interatomic angles: Cl2-C1-H3=110.1903 Cl2-C1-H4=110.1837 H3-C1-H4=107.7787 Cl2-C1-H5=108.1538 H3-C1-H5=110.2309 H4-C1-H5=110.3101 Cl2-C1-X6= 90. H3-C1-X6=159.8097 H4-C1-X6= 63.1143 H5-C1-X6= 61.1172 Cl2-C1-O7=156.8766 H3-C1-O7= 59.1273 H4-C1-O7= 60.2179 H5-C1-O7= 94.962 X6-C1-O7=102.0365 C1-O7-X8= 90. C1-O7-H9=137.0098 X8-O7-H9= 69.1549 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.017012 0.319261 -0.001108 2 17 1.763721 -0.115044 0.000595 3 1 -0.476588 -0.116996 -0.863560 4 1 -0.466360 -0.069640 0.889191 5 1 -0.062439 1.402148 -0.030749 6 8 -3.142177 -0.190171 -0.001567 7 1 -3.942519 0.346045 0.014184 ---------------------------------------------------------- Rotational constants (GHZ): 85.8403013 1.7812610 1.7639265 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 84.9700598239 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.473D-04 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) = -574.557513081 A.U. after 12 cycles Convg = 0.4415D-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 0.12401612D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36644604 words. Actual scratch disk usage= 36188781 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 = 0.2228471566D-01 E2= -0.7356487562D-01 alpha-beta T2 = 0.1298996891D+00 E2= -0.4710802661D+00 beta-beta T2 = 0.2228471566D-01 E2= -0.7356487562D-01 ANorm= 0.1083729265D+01 E2 = -0.6182100173D+00 EUMP2 = -0.57517572309857D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001181264 -0.001628676 -0.004984365 2 17 -0.000006178 -0.000065951 -0.000010827 3 1 -0.000028599 -0.000098672 -0.000122139 4 1 0.000057408 -0.000038645 -0.000031554 5 1 -0.000045514 -0.000012401 0.000017799 6 8 -0.001257106 0.001911136 0.005169846 7 1 0.000098725 -0.000066790 -0.000038760 ------------------------------------------------------------------- Cartesian Forces: Max 0.005169846 RMS 0.001703022 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000011( 1) 3 H 1 0.000015( 2) 2 0.000255( 9) 4 H 1 0.000017( 3) 2 0.000056( 10) 3 -0.000133( 16) 0 5 H 1 0.000006( 4) 2 -0.000043( 11) 3 -0.000089( 17) 0 X 1 0.000000( 5) 2 0.000211( 12) 3 0.000031( 18) 0 6 O 1 -0.005574( 6) 6 0.000188( 13) 2 -0.000202( 19) 0 X 7 0.000000( 7) 1 0.000163( 14) 6 0.000057( 20) 0 7 H 7 -0.000001( 8) 8 0.000163( 15) 1 -0.000149( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005574168 RMS 0.001222180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 6 7 8 9 10 11 13 14 15 16 17 18 20 21 19 Trust test=-2.81D-01 RLast= 6.18D-02 DXMaxT set to 5.00D-02 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.26198 hox 0.07039 0.05888 hcclh1 0.03227 -0.03169 0.27819 hcclh2 0.03996 -0.00276 -0.10447 0.27146 ocxcl 0.12766 0.00096 0.02822 0.03466 0.10945 hoxc 0.02427 0.00702 0.00152 0.00253 0.00980 ccl -0.00750 -0.00162 -0.00649 -0.00376 -0.00598 ch1 -0.00255 0.00393 -0.00013 -0.00058 -0.00318 ch2 -0.00425 0.00236 -0.00265 -0.00220 -0.00453 ch3 -0.00088 -0.00038 0.00192 0.00050 0.00464 ho -0.00040 0.00038 0.00020 -0.00002 0.00005 hccl1 0.08828 0.06761 -0.07047 0.04597 0.01083 hccl2 -0.11987 -0.00926 -0.02484 -0.06840 -0.08174 hccl3 -0.01984 -0.01028 0.06329 0.00404 -0.02695 CO -0.00028 0.00013 -0.00051 -0.00038 0.00046 hoxc ccl ch1 ch2 ch3 hoxc 0.00514 ccl -0.00289 0.23707 ch1 0.00064 -0.00044 0.35961 ch2 0.00001 0.00044 0.00079 0.36069 ch3 -0.00026 0.00200 -0.00020 -0.00046 0.35646 ho -0.00103 0.00086 -0.00026 -0.00025 -0.00004 hccl1 0.00927 0.05024 -0.00894 -0.00415 -0.00683 hccl2 -0.01279 0.06430 -0.00695 -0.00521 -0.00620 hccl3 -0.00229 0.04941 -0.01026 -0.00892 -0.00251 CO -0.00097 0.00156 -0.00028 -0.00028 -0.00009 ho hccl1 hccl2 hccl3 CO ho 0.54653 hccl1 0.00002 0.33222 hccl2 0.00084 0.02076 0.35123 hccl3 0.00061 -0.02624 0.02223 0.29594 CO 0.00008 0.00078 0.00067 0.00069 0.01419 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.78087 0.00019 0.00000 0.00009 0.00009 1.78097 hox 1.20698 0.00016 0.00000 0.00008 0.00008 1.20706 hcclh1 2.07350 -0.00013 0.00000 -0.00007 -0.00007 2.07344 hcclh2 -2.10403 -0.00009 0.00000 -0.00004 -0.00004 -2.10407 ocxcl 2.79441 -0.00020 0.00000 -0.00010 -0.00010 2.79431 hoxc 3.81340 -0.00015 0.00000 -0.00007 -0.00007 3.81332 ccl 3.40130 -0.00001 0.00000 -0.00001 -0.00001 3.40130 ch1 2.05084 0.00002 0.00000 0.00001 0.00001 2.05085 ch2 2.05061 0.00002 0.00000 0.00001 0.00001 2.05062 ch3 2.05262 0.00001 0.00000 0.00000 0.00000 2.05263 ho 1.82074 0.00000 0.00000 0.00000 0.00000 1.82074 hccl1 1.92318 0.00026 0.00000 0.00013 0.00013 1.92331 hccl2 1.92307 0.00006 0.00000 0.00003 0.00003 1.92310 hccl3 1.88764 -0.00004 0.00000 -0.00002 -0.00002 1.88762 CO 6.04712 -0.00557 0.00000 0.00000 0.00000 6.04712 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.000128 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-6.716928D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! ocx 102.0365 -DE/DX = 0.0002 ! ! hox 69.1549 -DE/DX = 0.0002 ! ! hcclh1 118.803 -DE/DX = -0.0001 ! ! hcclh2 -120.5521 -DE/DX = -0.0001 ! ! ocxcl 160.1079 -DE/DX = -0.0002 ! ! hoxc 218.4914 -DE/DX = -0.0001 ! ! ccl 1.7999 -DE/DX = 0. ! ! ch1 1.0853 -DE/DX = 0. ! ! ch2 1.0851 -DE/DX = 0. ! ! ch3 1.0862 -DE/DX = 0. ! ! ho 0.9635 -DE/DX = 0. ! ! hccl1 110.1903 -DE/DX = 0.0003 ! ! hccl2 110.1837 -DE/DX = 0.0001 ! ! hccl3 108.1538 -DE/DX = 0. ! ! CO 3.2 -DE/DX = -0.0056 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.799893( 1) 3 3 H 1 1.085257( 2) 2 110.190( 9) 4 4 H 1 1.085138( 3) 2 110.184( 10) 3 118.803( 16) 0 5 5 H 1 1.086202( 4) 2 108.154( 11) 3 -120.552( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 3.200000( 6) 6 102.037( 13) 2 160.108( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963495( 8) 8 69.155( 15) 1 218.491( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.799893 3 1 1.018570 0.000000 -0.374565 4 1 -0.490713 -0.892494 -0.374406 5 1 -0.524656 0.888841 -0.338426 6 -1 -1.000000 0.000000 0.000000 7 8 0.667311 -1.064865 -2.942917 8 -1 -0.310704 -1.135819 -3.139009 9 1 0.478966 -0.796730 -3.848980 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.799893 0.000000 3 H 1.085257 2.401198 0.000000 4 H 1.085138 2.401026 1.753420 0.000000 5 H 1.086202 2.374387 1.781261 1.782022 0.000000 6 X 1.000000 2.059033 2.053028 1.093663 1.063261 7 O 3.200000 4.906474 2.802454 2.822761 3.467149 8 X 3.352611 5.077340 3.270964 2.781122 3.462411 9 H 3.959651 5.724854 3.605206 3.608616 4.021492 6 7 8 9 6 X 0.000000 7 O 3.546071 0.000000 8 X 3.408606 1.000000 0.000000 9 H 4.199615 0.963495 1.114728 0.000000 Interatomic angles: Cl2-C1-H3=110.1903 Cl2-C1-H4=110.1837 H3-C1-H4=107.7787 Cl2-C1-H5=108.1538 H3-C1-H5=110.2309 H4-C1-H5=110.3101 Cl2-C1-X6= 90. H3-C1-X6=159.8097 H4-C1-X6= 63.1143 H5-C1-X6= 61.1172 Cl2-C1-O7=156.8766 H3-C1-O7= 59.1273 H4-C1-O7= 60.2179 H5-C1-O7= 94.962 X6-C1-O7=102.0365 C1-O7-X8= 90. C1-O7-H9=137.0098 X8-O7-H9= 69.1549 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.017012 0.319261 -0.001108 2 17 1.763721 -0.115044 0.000595 3 1 -0.476588 -0.116996 -0.863560 4 1 -0.466360 -0.069640 0.889191 5 1 -0.062439 1.402148 -0.030749 6 8 -3.142177 -0.190171 -0.001567 7 1 -3.942519 0.346045 0.014184 ---------------------------------------------------------- Rotational constants (GHZ): 85.8403013 1.7812610 1.7639265 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 84.9700598239 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.69320 -20.20251 -11.13688 -10.41988 -7.88811 Alpha occ. eigenvalues -- -7.88560 -7.88560 -0.99005 -0.92275 -0.76542 Alpha occ. eigenvalues -- -0.46574 -0.45723 -0.40624 -0.30687 -0.30470 Alpha occ. eigenvalues -- -0.27158 -0.12920 -0.12890 Alpha virt. eigenvalues -- 0.18190 0.21474 0.22730 0.23825 0.26592 Alpha virt. eigenvalues -- 0.27220 0.29497 0.36109 0.38321 0.40239 Alpha virt. eigenvalues -- 0.42661 0.43887 0.46528 0.49222 0.49987 Alpha virt. eigenvalues -- 0.54142 0.60603 0.67243 0.68308 0.69141 Alpha virt. eigenvalues -- 0.73411 0.73628 0.84823 0.94192 0.95273 Alpha virt. eigenvalues -- 0.98235 0.99259 1.17976 1.20814 1.22831 Alpha virt. eigenvalues -- 1.28742 1.29025 1.29154 1.53061 1.54481 Alpha virt. eigenvalues -- 1.54567 1.57208 1.59042 1.60828 1.85239 Alpha virt. eigenvalues -- 1.89158 1.91674 1.94864 1.94973 1.98382 Alpha virt. eigenvalues -- 2.13379 2.13730 2.19674 2.43149 2.57767 Alpha virt. eigenvalues -- 2.59650 2.66396 2.81101 2.81823 2.89192 Alpha virt. eigenvalues -- 2.91619 2.93509 2.95534 3.01387 3.02454 Alpha virt. eigenvalues -- 3.07252 3.31058 3.56682 3.57080 3.76333 Alpha virt. eigenvalues -- 3.87433 3.87526 4.25675 4.28853 4.59426 Alpha virt. eigenvalues -- 5.86305 5.88109 6.39423 10.55946 25.17399 Alpha virt. eigenvalues -- 26.84417 26.84691 27.31899 51.88830 219.41441 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.288069 0.041203 0.402834 0.402322 0.397300 0.007684 2 Cl 0.041203 17.152551 -0.039315 -0.039277 -0.058226 0.006295 3 H 0.402834 -0.039315 0.465191 -0.012077 -0.021515 -0.013234 4 H 0.402322 -0.039277 -0.012077 0.467646 -0.021609 -0.012914 5 H 0.397300 -0.058226 -0.021515 -0.021609 0.570324 -0.002106 6 O 0.007684 0.006295 -0.013234 -0.012914 -0.002106 8.934616 7 H 0.001930 0.000835 -0.000273 -0.000246 0.000234 0.182902 7 1 C 0.001930 2 Cl 0.000835 3 H -0.000273 4 H -0.000246 5 H 0.000234 6 O 0.182902 7 H 0.676107 Total atomic charges: 1 1 C -0.541343 2 Cl -0.064066 3 H 0.218390 4 H 0.216155 5 H 0.135597 6 O -1.103242 7 H 0.138510 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.028798 2 Cl -0.064066 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 O -0.964733 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 643.9190 Charge= -1.0000 electrons Dipole moment (Debye): X= 10.2201 Y= 2.0927 Z= 0.0266 Tot= 10.4322 Quadrupole moment (Debye-Ang): XX= -73.1649 YY= -29.7759 ZZ= -30.0413 XY= -5.8216 XZ= -0.1259 YZ= 0.0178 Octapole moment (Debye-Ang**2): XXX= 112.8158 YYY= 2.8214 ZZZ= 0.0934 XYY= 5.8881 XXY= 21.6516 XXZ= 0.5031 XZZ= 5.7918 YZZ= -0.0114 YYZ= -0.0631 XYZ= -0.0729 Hexadecapole moment (Debye-Ang**3): XXXX= -1091.7174 YYYY= -49.2308 ZZZZ= -42.7186 XXXY= -89.0142 XXXZ= -2.0425 YYYX= -5.5593 YYYZ= -0.0562 ZZZX= -0.1384 ZZZY= 0.0510 XXYY= -154.2652 XXZZ= -155.6817 YYZZ= -16.1787 XXYZ= 0.1736 YYXZ= -0.0153 ZZXY= -1.7614 N-N= 8.497005982386D+01 E-N=-1.543016080061D+03 KE= 5.744818918027D+02 1\1\GINC-SHIVA\POpt\RMP2-FU\6-311+G(d,p)\C1H4Cl1O1(1-)\GLASER\02-Mar-1 998\1\\# MP2(FULL)/6-311+G** OPT=(Z-MATRIX) OPTCYC=100\\MP2(full)/6-31 1+G**, SN2(MeCl by hydroxide)\\-1,1\C\Cl,1,ccl\H,1,ch1,2,hccl1\H,1,ch2 ,2,hccl2,3,hcclh1,0\H,1,ch3,2,hccl3,3,hcclh2,0\X,1,1.,2,90.,3,180.,0\O ,1,CO,6,ocx,2,ocxcl,0\X,7,1.,1,90.,6,0.,0\H,7,ho,8,hox,1,hoxc,0\\ocx=1 02.03650138\hox=69.15493452\hcclh1=118.8029747\hcclh2=-120.55206602\oc xcl=160.10785009\hoxc=218.49144756\ccl=1.79989315\ch1=1.08525745\ch2=1 .0851384\ch3=1.08620227\ho=0.96349472\hccl1=110.19029321\hccl2=110.183 69166\hccl3=108.15377842\CO=3.2\\Version=SGI-G94RevC.3\HF=-574.5575131 \MP2=-575.1757231\RMSD=4.415e-09\RMSF=1.703e-03\Dipole=-0.9304147,1.46 56784,3.8150821\PG=C01 [X(C1H4Cl1O1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 2 hours 26 minutes 39.2 seconds. File lengths (MBytes): RWF= 289 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94