Entering Gaussian System, Link 0=g94 Input=path2_60.com Output=path2_60.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-29758.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 29760. Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983 Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA Cite this work as: Gaussian 94, Revision C.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. *************************************** Gaussian 94: SGI-G94RevC.3 26-Sep-1995 4-Mar-1998 *************************************** %chk=/itchy-tmp/path2_60 %mem=16000000 %rwf=/itchy-tmp/path2_60 %d2e=/itchy-tmp/path2_60 %int=/itchy-tmp/path2_60 Default route: MaxDisk=1800000000 ----------------------------------------------- # MP2(full)/6-311+G** opt=(z-matrix) optcyc=100 ----------------------------------------------- 1/6=100,10=7,38=1/1,3; 2/12=2,17=6,18=5/2; 3/5=4,6=6,7=111,11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4/2; 8/6=4,23=2,27=1800000000/1; 9/15=2,16=-3,27=1800000000/6; 10/5=1/2; 7/12=2,29=1/1,2,3,16; 6/7=2,8=2,9=2,10=2/1; 1/6=100,10=7/3(1); 99//99; 2//2; 3/5=4,6=6,7=111,11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4/2; 8/6=4,23=2,27=1800000000/1; 9/15=2,16=-3,27=1800000000/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/6=100/3(-8); 2//2; 3/5=4,6=6,7=111,11=9,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------------------------------- MP2(full)/6-311+G**, SN2(MeCl by hydroxide) ------------------------------------------- Symbolic Z-matrix: Charge =-1 Multiplicity = 1 C O 1 CO H 1 ch1 2 hco1 H 1 ch2 2 hco2 3 hcoh1 0 H 1 ch3 2 hco3 3 hcoh2 0 X 1 1. 2 90. 3 180. 0 Cl 1 CCl 6 clcx 2 clcxo 0 H 2 ho 1 hoc 3 hoch 0 Variables: clcx 110.76007 hoc 109.4059 hcoh1 119.16844 hcoh2 -121.95201 clcxo -44.9312 hoch 61.41691 ch1 1.09716 ch2 1.09177 ch3 1.09721 ho 0.96816 hco1 112.24328 hco2 107.08126 hco3 112.17099 CO 1.41315 Constants: CCl 6. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! clcx 110.7601 estimate D2E/DX2 ! ! hoc 109.4059 estimate D2E/DX2 ! ! hcoh1 119.1684 estimate D2E/DX2 ! ! hcoh2 -121.952 estimate D2E/DX2 ! ! clcxo -44.9312 estimate D2E/DX2 ! ! hoch 61.4169 estimate D2E/DX2 ! ! ch1 1.0972 estimate D2E/DX2 ! ! ch2 1.0918 estimate D2E/DX2 ! ! ch3 1.0972 estimate D2E/DX2 ! ! ho 0.9682 estimate D2E/DX2 ! ! hco1 112.2433 estimate D2E/DX2 ! ! hco2 107.0813 estimate D2E/DX2 ! ! hco3 112.171 estimate D2E/DX2 ! ! CO 1.4132 estimate D2E/DX2 ! ! CCl 6. Frozen ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.413153( 1) 3 3 H 1 1.097163( 2) 2 112.243( 8) 4 4 H 1 1.091768( 3) 2 107.081( 9) 3 119.168( 14) 0 5 5 H 1 1.097212( 4) 2 112.171( 10) 3 -121.952( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 6.000000( 6) 6 110.760( 12) 2 -44.931( 17) 0 8 7 H 2 0.968163( 7) 1 109.406( 13) 3 61.417( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.413153 3 1 1.015517 0.000000 -0.415320 4 1 -0.508633 -0.911269 -0.320682 5 1 -0.537722 0.862140 -0.414057 6 -1 -1.000000 0.000000 0.000000 7 17 2.126732 3.962412 3.971940 8 1 0.436886 0.801868 1.734834 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413153 0.000000 3 H 1.097163 2.091552 0.000000 4 H 1.091768 2.023686 1.778315 0.000000 5 H 1.097212 2.090724 1.776468 1.776105 0.000000 6 X 1.000000 1.731185 2.057863 1.083832 1.062276 7 Cl 6.000000 5.174078 6.015277 7.008889 5.995662 8 H 1.960487 0.968163 2.366637 2.837956 2.360344 6 7 8 6 X 0.000000 7 Cl 6.422886 0.000000 8 H 2.391084 4.224838 0.000000 Interatomic angles: O2-C1-H3=112.2433 O2-C1-H4=107.0813 H3-C1-H4=108.6644 O2-C1-H5=112.171 H3-C1-H5=108.1051 H4-C1-H5=108.4626 O2-C1-X6= 90. H3-C1-X6=157.7567 H4-C1-X6= 62.2328 H5-C1-X6= 60.6542 O2-C1-Cl7= 48.5482 H3-C1-Cl7= 85.5558 H4-C1-Cl7=155.6159 H5-C1-Cl7= 84.5264 X6-C1-Cl7=110.7601 C1-O2-H8=109.4059 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 3.134785 0.446894 0.000142 2 8 2.271442 -0.671874 -0.000197 3 1 3.008291 1.068842 0.895099 4 1 4.156795 0.063289 -0.017155 5 1 2.987693 1.083679 -0.881188 6 17 -2.852060 0.049794 -0.000096 7 1 1.351998 -0.368675 0.005600 ---------------------------------------------------------- Rotational constants (GHZ): 37.0656613 0.9701313 0.9510462 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 69.6449814131 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.989D-03 Projected CNDO Guess. Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.651258312 A.U. after 13 cycles Convg = 0.1425D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34019605 words. Actual scratch disk usage= 33594052 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 = 0.1898937888D-01 E2= -0.6918450216D-01 alpha-beta T2 = 0.1155194282D+00 E2= -0.4525685507D+00 beta-beta T2 = 0.1898937888D-01 E2= -0.6918450216D-01 ANorm= 0.1074010329D+01 E2 = -0.5909375550D+00 EUMP2 = -0.57524219586674D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001826354 0.004175201 0.000568166 2 8 0.001079205 0.001795731 0.003012254 3 1 -0.000235447 -0.000612014 0.000145574 4 1 0.000411246 0.000298755 0.000543163 5 1 -0.000233951 -0.000422826 0.000113188 6 17 -0.000667839 -0.001264789 -0.001622669 7 1 -0.002179566 -0.003970058 -0.002759676 ------------------------------------------------------------------- Cartesian Forces: Max 0.004175201 RMS 0.001807538 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000253( 1) 3 H 1 -0.000273( 2) 2 -0.000095( 8) 4 H 1 -0.000600( 3) 2 -0.000792( 9) 3 -0.000421( 14) 0 5 H 1 -0.000260( 4) 2 -0.000033( 10) 3 -0.000811( 15) 0 X 1 0.000000( 5) 2 -0.001509( 11) 3 0.000082( 16) 0 6 Cl 1 -0.002146( 6) 6 0.001126( 12) 2 -0.002657( 17) 0 7 H 2 -0.005189( 7) 1 -0.002009( 13) 3 0.000025( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005188606 RMS 0.001636626 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.51153 -20.45767 -11.18491 -10.23591 -7.70278 Alpha occ. eigenvalues -- -7.70274 -7.70274 -1.25902 -0.83449 -0.74019 Alpha occ. eigenvalues -- -0.59529 -0.52703 -0.50199 -0.40811 -0.35321 Alpha occ. eigenvalues -- -0.15782 -0.15727 -0.15726 Alpha virt. eigenvalues -- 0.15011 0.18480 0.18517 0.19627 0.29232 Alpha virt. eigenvalues -- 0.29519 0.30295 0.31484 0.35544 0.36285 Alpha virt. eigenvalues -- 0.37431 0.39818 0.40246 0.41372 0.41894 Alpha virt. eigenvalues -- 0.47675 0.53114 0.64310 0.64529 0.79772 Alpha virt. eigenvalues -- 0.82989 0.84781 0.84973 0.88668 0.88881 Alpha virt. eigenvalues -- 0.90495 0.95803 1.14024 1.27329 1.32529 Alpha virt. eigenvalues -- 1.32917 1.36409 1.46242 1.46275 1.46279 Alpha virt. eigenvalues -- 1.46299 1.46306 1.46363 1.54301 1.72883 Alpha virt. eigenvalues -- 1.77498 1.79787 1.87965 1.88604 1.90163 Alpha virt. eigenvalues -- 2.02662 2.04355 2.15900 2.38806 2.43441 Alpha virt. eigenvalues -- 2.50242 2.61190 2.80950 2.82363 2.87804 Alpha virt. eigenvalues -- 2.90191 2.90689 2.90886 2.91697 2.92226 Alpha virt. eigenvalues -- 3.08608 3.23692 3.45424 3.55435 3.69925 Alpha virt. eigenvalues -- 3.78251 4.22044 4.26197 4.42305 4.52445 Alpha virt. eigenvalues -- 5.65233 5.99848 6.30971 10.51499 25.13835 Alpha virt. eigenvalues -- 26.93867 26.94255 26.98394 51.69434 219.33756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.727179 0.148408 0.421165 0.430870 0.421300 0.002972 2 O 0.148408 8.096455 -0.041829 -0.055310 -0.041688 -0.000767 3 H 0.421165 -0.041829 0.615997 -0.038212 -0.042053 -0.000056 4 H 0.430870 -0.055310 -0.038212 0.605241 -0.038133 -0.000003 5 H 0.421300 -0.041688 -0.042053 -0.038133 0.615495 -0.000057 6 Cl 0.002972 -0.000767 -0.000056 -0.000003 -0.000057 17.992020 7 H -0.012368 0.329289 -0.004320 0.004828 -0.004407 0.001894 7 1 C -0.012368 2 O 0.329289 3 H -0.004320 4 H 0.004828 5 H -0.004407 6 Cl 0.001894 7 H 0.384569 Total atomic charges: 1 1 C -0.139525 2 O -0.434557 3 H 0.089308 4 H 0.090719 5 H 0.089542 6 Cl -0.996003 7 H 0.300515 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.130044 2 O -0.134042 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.996003 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 1115.7586 Charge= -1.0000 electrons Dipole moment (Debye): X= 12.6260 Y= 1.6149 Z= 0.0094 Tot= 12.7288 Quadrupole moment (Debye-Ang): XX= -70.8939 YY= -32.4263 ZZ= -30.9581 XY= 5.5433 XZ= 0.0004 YZ= -0.0029 Octapole moment (Debye-Ang**2): XXX= 145.8899 YYY= -0.6939 ZZZ= 0.0235 XYY= 6.8495 XXY= 8.1708 XXZ= -0.0530 XZZ= 10.3567 YZZ= 0.0787 YYZ= -0.0056 XYZ= 0.0102 Hexadecapole moment (Debye-Ang**3): XXXX= -1792.4669 YYYY= -75.7745 ZZZZ= -47.0138 XXXY= 24.7924 XXXZ= -0.3818 YYYX= 1.7111 YYYZ= -0.0183 ZZZX= 0.0626 ZZZY= 0.0136 XXYY= -275.5319 XXZZ= -263.5146 YYZZ= -19.9707 XXYZ= 0.0730 YYXZ= -0.0130 ZZXY= 1.1771 N-N= 6.964498141308D+01 E-N=-1.512721326783D+03 KE= 5.745087454462D+02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.35490 hoc 0.00000 0.16000 hcoh1 -0.07157 0.00000 0.30202 hcoh2 -0.03183 0.00000 -0.12171 0.29288 clcxo -0.06834 0.00000 -0.01937 -0.08151 0.45250 hoch 0.01908 0.00000 0.01518 0.01518 0.00634 ch1 0.00000 0.00000 0.00000 0.00000 0.00000 ch2 0.00000 0.00000 0.00000 0.00000 0.00000 ch3 0.00000 0.00000 0.00000 0.00000 0.00000 ho 0.00000 0.00000 0.00000 0.00000 0.00000 hco1 -0.12819 0.00000 -0.04692 0.06803 0.01081 hco2 0.06762 0.00000 -0.00514 -0.05561 -0.15932 hco3 0.09048 0.00000 0.04735 -0.05015 0.08709 CO 0.00000 0.00000 0.00000 0.00000 0.00000 CCl 0.00000 0.00000 0.00000 0.00000 0.00000 hoch ch1 ch2 ch3 ho hoch 0.06071 ch1 0.00000 0.33998 ch2 0.00000 0.00000 0.34609 ch3 0.00000 0.00000 0.00000 0.33992 ho 0.00000 0.00000 0.00000 0.00000 0.53754 hco1 0.00000 0.00000 0.00000 0.00000 0.00000 hco2 0.00000 0.00000 0.00000 0.00000 0.00000 hco3 0.00000 0.00000 0.00000 0.00000 0.00000 CO 0.00000 0.00000 0.00000 0.00000 0.00000 CCl 0.00000 0.00000 0.00000 0.00000 0.00000 hco1 hco2 hco3 CO CCl hco1 0.35445 hco2 0.05295 0.43022 hco3 0.05192 0.05161 0.35522 CO 0.00000 0.00000 0.00000 0.43508 CCl 0.00000 0.00000 0.00000 0.00000 0.00183 Eigenvalues --- 0.04353 0.09898 0.14253 0.16000 0.26115 Eigenvalues --- 0.33992 0.33998 0.34609 0.41261 0.43508 Eigenvalues --- 0.46863 0.53754 0.53946 0.636011000.00000 RFO step: Lambda=-1.26522016D-04. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.93313 0.00113 0.00000 -0.00063 -0.00063 1.93250 hoc 1.90949 -0.00201 0.00000 -0.01255 -0.01255 1.89695 hcoh1 2.07988 -0.00042 0.00000 -0.00747 -0.00747 2.07241 hcoh2 -2.12846 -0.00081 0.00000 -0.01100 -0.01100 -2.13947 clcxo -0.78420 -0.00266 0.00000 -0.01198 -0.01198 -0.79617 hoch 1.07193 0.00003 0.00000 0.00647 0.00647 1.07839 ch1 2.07334 -0.00027 0.00000 -0.00080 -0.00080 2.07253 ch2 2.06314 -0.00060 0.00000 -0.00173 -0.00173 2.06141 ch3 2.07343 -0.00026 0.00000 -0.00077 -0.00077 2.07266 ho 1.82956 -0.00519 0.00000 -0.00965 -0.00965 1.81991 hco1 1.95901 -0.00009 0.00000 0.00174 0.00174 1.96075 hco2 1.86892 -0.00079 0.00000 -0.00831 -0.00831 1.86061 hco3 1.95775 -0.00003 0.00000 0.00340 0.00340 1.96115 CO 2.67047 0.00025 0.00000 0.00058 0.00058 2.67105 CCl 11.33836 -0.00215 0.00000 0.00000 0.00000 11.33836 Item Value Threshold Converged? Maximum Force 0.005189 0.000450 NO RMS Force 0.001718 0.000300 NO Maximum Displacement 0.012547 0.001800 NO RMS Displacement 0.006837 0.001200 NO Predicted change in Energy=-6.321668D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.413460( 1) 3 3 H 1 1.096738( 2) 2 112.343( 8) 4 4 H 1 1.090850( 3) 2 106.605( 9) 3 118.740( 14) 0 5 5 H 1 1.096807( 4) 2 112.366( 10) 3 -122.582( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 6.000000( 6) 6 110.724( 12) 2 -45.617( 17) 0 8 7 H 2 0.963057( 7) 1 108.687( 13) 3 61.787( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.413460 3 1 1.014402 0.000000 -0.416921 4 1 -0.502651 -0.916577 -0.311741 5 1 -0.546213 0.854666 -0.417352 6 -1 -1.000000 0.000000 0.000000 7 17 2.123197 4.010651 3.925139 8 1 0.431278 0.803907 1.722022 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413460 0.000000 3 H 1.096738 2.092680 0.000000 4 H 1.090850 2.017198 1.775563 0.000000 5 H 1.096807 2.093006 1.779318 1.774923 0.000000 6 X 1.000000 1.731436 2.057095 1.088417 1.053830 7 Cl 6.000000 5.186696 6.014003 7.008837 5.995266 8 H 1.948751 0.963057 2.358258 2.822850 2.352656 6 7 8 6 X 0.000000 7 Cl 6.422336 0.000000 8 H 2.379114 4.242584 0.000000 Interatomic angles: O2-C1-H3=112.3428 O2-C1-H4=106.6053 H3-C1-H4=108.5153 O2-C1-H5=112.3656 H3-C1-H5=108.4191 H4-C1-H5=108.4529 O2-C1-X6= 90. H3-C1-X6=157.6572 H4-C1-X6= 62.562 H5-C1-X6= 60.132 O2-C1-Cl7= 49.1418 H3-C1-Cl7= 85.4912 H4-C1-Cl7=155.7361 H5-C1-Cl7= 84.5075 X6-C1-Cl7=110.724 C1-O2-H8=108.687 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 3.131289 0.452294 0.000012 2 8 2.280468 -0.676410 -0.000326 3 1 3.003264 1.070636 0.896726 4 1 4.153608 0.072060 -0.015512 5 1 2.983400 1.086682 -0.882409 6 17 -2.855176 0.049518 -0.000063 7 1 1.366245 -0.373675 0.004810 ---------------------------------------------------------- Rotational constants (GHZ): 36.5974182 0.9683174 0.9490098 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 69.6424709317 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.944D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.651437240 A.U. after 9 cycles Convg = 0.3762D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34019605 words. Actual scratch disk usage= 33594037 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 = 0.1897531269D-01 E2= -0.6917790969D-01 alpha-beta T2 = 0.1154105510D+00 E2= -0.4524741870D+00 beta-beta T2 = 0.1897531269D-01 E2= -0.6917790969D-01 ANorm= 0.1073946543D+01 E2 = -0.5908300063D+00 EUMP2 = -0.57524226724643D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000871108 0.001827533 0.000784959 2 8 -0.000223081 -0.000356080 0.000558802 3 1 -0.000012200 -0.000062807 0.000222277 4 1 0.000031549 -0.000083862 -0.000540264 5 1 0.000003210 -0.000051905 0.000304462 6 17 -0.000656604 -0.001258130 -0.001583871 7 1 -0.000013982 -0.000014749 0.000253635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001827533 RMS 0.000698294 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000812( 1) 3 H 1 -0.000096( 2) 2 -0.000416( 8) 4 H 1 0.000210( 3) 2 0.001033( 9) 3 -0.000134( 14) 0 5 H 1 -0.000158( 4) 2 -0.000548( 10) 3 -0.000048( 15) 0 X 1 0.000000( 5) 2 -0.001485( 11) 3 0.000072( 16) 0 6 Cl 1 -0.002109( 6) 6 0.001090( 12) 2 -0.002672( 17) 0 7 H 2 0.000063( 7) 1 0.000449( 13) 3 0.000009( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.002672111 RMS 0.000985750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.13D+00 RLast= 2.65D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.35588 hoc 0.00995 0.16806 hcoh1 -0.06583 0.00121 0.30060 hcoh2 -0.02330 0.00311 -0.12300 0.29214 clcxo -0.06023 -0.02005 -0.03474 -0.10286 0.40689 hoch 0.01406 -0.00200 0.01584 0.01546 0.01873 ch1 0.00058 -0.00060 -0.00059 -0.00078 -0.00235 ch2 0.00144 0.00244 0.00096 0.00159 -0.00150 ch3 0.00052 -0.00117 -0.00091 -0.00126 -0.00281 ho 0.00753 0.00367 -0.00058 0.00018 -0.01783 hco1 -0.12972 -0.00429 -0.04898 0.06482 0.01056 hco2 0.07453 0.01192 -0.00042 -0.04777 -0.16631 hco3 0.08760 -0.00599 0.04475 -0.05434 0.08888 CO -0.00009 0.00708 0.00438 0.00639 0.00804 CCl 0.00002 0.00033 0.00020 0.00029 0.00031 hoch ch1 ch2 ch3 ho hoch 0.06063 ch1 0.00045 0.33987 ch2 -0.00096 0.00000 0.34661 ch3 0.00073 -0.00014 -0.00008 0.33975 ho -0.00024 -0.00062 0.00153 -0.00105 0.53842 hco1 0.00191 -0.00012 -0.00078 -0.00003 -0.00295 hco2 -0.00472 0.00003 0.00253 -0.00037 0.00749 hco3 0.00251 -0.00008 -0.00119 0.00008 -0.00393 CO -0.00375 0.00050 0.00092 0.00051 0.00556 CCl -0.00017 0.00002 0.00005 0.00002 0.00025 hco1 hco2 hco3 CO CCl hco1 0.35548 hco2 0.04921 0.44246 hco3 0.05361 0.04586 0.35788 CO -0.00083 0.00438 -0.00174 0.43441 CCl -0.00005 0.00022 -0.00009 -0.00002 0.00183 Eigenvalues --- 0.03787 0.09510 0.13248 0.16639 0.25927 Eigenvalues --- 0.33968 0.33996 0.34658 0.41263 0.43468 Eigenvalues --- 0.46563 0.53445 0.54041 0.633941000.00000 RFO step: Lambda=-2.81690786D-05. Quartic linear search produced a step of 0.14104. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.93250 0.00109 -0.00009 0.00030 0.00021 1.93270 hoc 1.89695 0.00045 -0.00177 0.00382 0.00205 1.89900 hcoh1 2.07241 -0.00013 -0.00105 -0.00349 -0.00454 2.06787 hcoh2 -2.13947 -0.00005 -0.00155 -0.00452 -0.00607 -2.14554 clcxo -0.79617 -0.00267 -0.00169 -0.00838 -0.01007 -0.80624 hoch 1.07839 0.00001 0.00091 0.00490 0.00581 1.08421 ch1 2.07253 -0.00010 -0.00011 -0.00028 -0.00040 2.07214 ch2 2.06141 0.00021 -0.00024 0.00091 0.00067 2.06207 ch3 2.07266 -0.00016 -0.00011 -0.00052 -0.00062 2.07204 ho 1.81991 0.00006 -0.00136 0.00117 -0.00019 1.81972 hco1 1.96075 -0.00042 0.00024 -0.00049 -0.00024 1.96051 hco2 1.86061 0.00103 -0.00117 -0.00084 -0.00201 1.85860 hco3 1.96115 -0.00055 0.00048 0.00026 0.00074 1.96189 CO 2.67105 0.00081 0.00008 0.00228 0.00236 2.67342 CCl 11.33836 -0.00211 0.00000 0.00000 0.00000 11.33836 Item Value Threshold Converged? Maximum Force 0.002672 0.000450 NO RMS Force 0.000880 0.000300 NO Maximum Displacement 0.010071 0.001800 NO RMS Displacement 0.003726 0.001200 NO Predicted change in Energy=-1.518074D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.414711( 1) 3 3 H 1 1.096528( 2) 2 112.329( 8) 4 4 H 1 1.091203( 3) 2 106.490( 9) 3 118.480( 14) 0 5 5 H 1 1.096477( 4) 2 112.408( 10) 3 -122.931( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 6.000000( 6) 6 110.736( 12) 2 -46.194( 17) 0 8 7 H 2 0.962957( 7) 1 108.805( 13) 3 62.120( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.414711 3 1 1.014308 0.000000 -0.416597 4 1 -0.498943 -0.919698 -0.309735 5 1 -0.551061 0.850817 -0.417976 6 -1 -1.000000 0.000000 0.000000 7 17 2.124356 4.049659 3.884246 8 1 0.426258 0.805756 1.725111 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.414711 0.000000 3 H 1.096528 2.093444 0.000000 4 H 1.091203 2.017053 1.774033 0.000000 5 H 1.096477 2.094349 1.781649 1.774586 0.000000 6 X 1.000000 1.732457 2.056937 1.092172 1.048875 7 Cl 6.000000 5.197234 6.010757 7.011825 5.991625 8 H 1.951140 0.962957 2.362617 2.823789 2.355845 6 7 8 6 X 0.000000 7 Cl 6.422516 0.000000 8 H 2.378962 4.250684 0.000000 Interatomic angles: O2-C1-H3=112.3289 O2-C1-H4=106.49 H3-C1-H4=108.3678 O2-C1-H5=112.408 H3-C1-H5=108.6668 H4-C1-H5=108.4211 O2-C1-X6= 90. H3-C1-X6=157.6711 H4-C1-X6= 62.7908 H5-C1-X6= 59.8295 O2-C1-Cl7= 49.6561 H3-C1-Cl7= 85.3218 H4-C1-Cl7=156.136 H5-C1-Cl7= 84.3181 X6-C1-Cl7=110.7358 C1-O2-H8=108.8045 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 3.128665 0.457445 -0.000087 2 8 2.288243 -0.680578 -0.000289 3 1 2.997137 1.072302 0.898260 4 1 4.154267 0.085090 -0.014787 5 1 2.976784 1.089364 -0.883191 6 17 -2.857453 0.049527 -0.000024 7 1 1.370575 -0.388755 0.002958 ---------------------------------------------------------- Rotational constants (GHZ): 36.1442107 0.9668842 0.9473403 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 69.5917891084 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.946D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.651448826 A.U. after 8 cycles Convg = 0.7820D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34061428 words. Actual scratch disk usage= 33635420 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 = 0.1897826609D-01 E2= -0.6917611918D-01 alpha-beta T2 = 0.1154346566D+00 E2= -0.4524898232D+00 beta-beta T2 = 0.1897826609D-01 E2= -0.6917611918D-01 ANorm= 0.1073960515D+01 E2 = -0.5908420616D+00 EUMP2 = -0.57524229088745D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.80D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000685361 0.000925022 0.001627575 2 8 -0.000374673 -0.000455208 -0.000036583 3 1 0.000028287 0.000362545 0.000194478 4 1 0.000010178 0.000120807 -0.000491726 5 1 0.000210444 0.000173027 0.000298676 6 17 -0.000665480 -0.001279103 -0.001551395 7 1 0.000105882 0.000152912 -0.000041026 ------------------------------------------------------------------- Cartesian Forces: Max 0.001627575 RMS 0.000670301 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000078( 1) 3 H 1 -0.000048( 2) 2 -0.000395( 8) 4 H 1 0.000033( 3) 2 0.001037( 9) 3 0.000096( 14) 0 5 H 1 -0.000085( 4) 2 -0.000596( 10) 3 0.000519( 15) 0 X 1 0.000000( 5) 2 -0.001343( 11) 3 0.000042( 16) 0 6 Cl 1 -0.002103( 6) 6 0.000960( 12) 2 -0.002484( 17) 0 7 H 2 0.000162( 7) 1 -0.000179( 13) 3 -0.000038( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.002483604 RMS 0.000920823 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= 1.56D+00 RLast= 1.44D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.35557 hoc 0.01203 0.17031 hcoh1 -0.05064 0.00110 0.30629 hcoh2 -0.00252 0.00318 -0.10968 0.31794 clcxo -0.02863 -0.02479 -0.06428 -0.13195 0.26118 hoch -0.00369 -0.00201 0.01000 0.00088 0.05521 ch1 0.00200 -0.00076 -0.00099 -0.00083 -0.00697 ch2 0.00079 0.00309 0.00178 0.00239 0.00209 ch3 0.00248 -0.00147 -0.00181 -0.00178 -0.00991 ho 0.01332 0.00450 0.00393 0.00813 -0.02364 hco1 -0.13004 -0.00520 -0.05537 0.05598 -0.00169 hco2 0.08389 0.01428 0.01884 -0.01804 -0.15226 hco3 0.08401 -0.00717 0.03436 -0.06987 0.07737 CO -0.00607 0.00906 0.00338 0.00279 0.02225 CCl 0.00002 0.00041 0.00023 0.00035 0.00037 hoch ch1 ch2 ch3 ho hoch 0.06632 ch1 0.00098 0.33974 ch2 -0.00198 0.00011 0.34663 ch3 0.00187 -0.00034 0.00008 0.33943 ho -0.00548 -0.00058 0.00189 -0.00113 0.54089 hco1 0.00942 -0.00068 -0.00055 -0.00080 -0.00540 hco2 -0.02682 0.00122 0.00245 0.00106 0.01629 hco3 0.01452 -0.00081 -0.00101 -0.00085 -0.00837 CO -0.00270 0.00079 0.00087 0.00099 0.00512 CCl -0.00020 0.00003 0.00006 0.00002 0.00031 hco1 hco2 hco3 CO CCl hco1 0.35578 hco2 0.04483 0.46434 hco3 0.05536 0.03559 0.36255 CO 0.00149 -0.00203 0.00192 0.43494 CCl -0.00006 0.00027 -0.00011 -0.00001 0.00183 Eigenvalues --- 0.02053 0.08882 0.12180 0.16869 0.25595 Eigenvalues --- 0.33922 0.33996 0.34669 0.41152 0.43268 Eigenvalues --- 0.45791 0.52754 0.54171 0.608901000.00000 RFO step: Lambda=-3.98689649D-05. Quartic linear search produced a step of 1.80791. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.93270 0.00096 0.00037 0.00143 0.00180 1.93451 hoc 1.89900 -0.00018 0.00371 -0.00896 -0.00525 1.89375 hcoh1 2.06787 0.00010 -0.00821 0.00012 -0.00809 2.05978 hcoh2 -2.14554 0.00052 -0.01098 0.00119 -0.00979 -2.15534 clcxo -0.80624 -0.00248 -0.01821 -0.00936 -0.02757 -0.83381 hoch 1.08421 -0.00004 0.01051 0.00570 0.01621 1.10041 ch1 2.07214 -0.00005 -0.00072 -0.00011 -0.00083 2.07131 ch2 2.06207 0.00003 0.00121 -0.00066 0.00054 2.06262 ch3 2.07204 -0.00009 -0.00113 -0.00020 -0.00133 2.07071 ho 1.81972 0.00016 -0.00034 0.00033 -0.00001 1.81971 hco1 1.96051 -0.00040 -0.00044 -0.00088 -0.00131 1.95920 hco2 1.85860 0.00104 -0.00364 -0.00036 -0.00400 1.85461 hco3 1.96189 -0.00060 0.00134 -0.00022 0.00112 1.96301 CO 2.67342 -0.00008 0.00427 -0.00316 0.00111 2.67453 CCl 11.33836 -0.00210 0.00000 0.00000 0.00000 11.33836 Item Value Threshold Converged? Maximum Force 0.002484 0.000450 NO RMS Force 0.000803 0.000300 NO Maximum Displacement 0.027569 0.001800 NO RMS Displacement 0.009084 0.001200 NO Predicted change in Energy=-3.680441D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.415299( 1) 3 3 H 1 1.096089( 2) 2 112.254( 8) 4 4 H 1 1.091491( 3) 2 106.261( 9) 3 118.017( 14) 0 5 5 H 1 1.095772( 4) 2 112.472( 10) 3 -123.492( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 6.000000( 6) 6 110.839( 12) 2 -47.774( 17) 0 8 7 H 2 0.962951( 7) 1 108.504( 13) 3 63.049( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.415299 3 1 1.014448 0.000000 -0.415097 4 1 -0.492197 -0.925031 -0.305633 5 1 -0.558749 0.844446 -0.418841 6 -1 -1.000000 0.000000 0.000000 7 17 2.134472 4.152347 3.768560 8 1 0.413874 0.813994 1.720908 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415299 0.000000 3 H 1.096089 2.092715 0.000000 4 H 1.091491 2.014832 1.771340 0.000000 5 H 1.095772 2.095079 1.785511 1.774343 0.000000 6 X 1.000000 1.732937 2.056771 1.098616 1.040778 7 Cl 6.000000 5.228364 5.999952 7.019844 5.977455 8 H 1.948179 0.962951 2.363428 2.819936 2.350627 6 7 8 6 X 0.000000 7 Cl 6.424091 0.000000 8 H 2.371318 4.277609 0.000000 Interatomic angles: O2-C1-H3=112.2537 O2-C1-H4=106.2611 H3-C1-H4=108.1381 O2-C1-H5=112.4721 H3-C1-H5=109.0976 H4-C1-H5=108.4297 O2-C1-X6= 90. H3-C1-X6=157.7463 H4-C1-X6= 63.196 H5-C1-X6= 59.3419 O2-C1-Cl7= 51.0904 H3-C1-Cl7= 84.7567 H4-C1-Cl7=157.3403 H5-C1-Cl7= 83.578 X6-C1-Cl7=110.8391 C1-O2-H8=108.5038 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 3.120965 0.469936 -0.000273 2 8 2.311469 -0.691007 0.000101 3 1 2.977990 1.075962 0.901781 4 1 4.155200 0.121381 -0.015060 5 1 2.953972 1.096698 -0.883448 6 17 -2.864255 0.049047 0.000091 7 1 1.387625 -0.419401 -0.003990 ---------------------------------------------------------- Rotational constants (GHZ): 35.0740603 0.9626263 0.9425261 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 69.5009439595 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.945D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.651462536 A.U. after 9 cycles Convg = 0.7209D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34061428 words. Actual scratch disk usage= 33635419 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 = 0.1897981794D-01 E2= -0.6917939107D-01 alpha-beta T2 = 0.1154455370D+00 E2= -0.4525146341D+00 beta-beta T2 = 0.1897981794D-01 E2= -0.6917939107D-01 ANorm= 0.1073967026D+01 E2 = -0.5908734162D+00 EUMP2 = -0.57524233595210D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000266920 -0.001133091 0.002085495 2 8 -0.000198292 0.000434160 -0.000242407 3 1 0.000126942 0.001073060 -0.000036399 4 1 -0.000147222 0.000334024 -0.000761739 5 1 0.000460546 0.000560055 0.000143199 6 17 -0.000685695 -0.001316176 -0.001468856 7 1 0.000176801 0.000047968 0.000280707 ------------------------------------------------------------------- Cartesian Forces: Max 0.002085495 RMS 0.000783523 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000038( 1) 3 H 1 0.000131( 2) 2 -0.000030( 8) 4 H 1 -0.000003( 3) 2 0.001639( 9) 3 0.000568( 14) 0 5 H 1 0.000142( 4) 2 -0.000443( 10) 3 0.001326( 15) 0 X 1 0.000000( 5) 2 -0.001042( 11) 3 -0.000072( 16) 0 6 Cl 1 -0.002077( 6) 6 0.000647( 12) 2 -0.002153( 17) 0 7 H 2 0.000206( 7) 1 0.000413( 13) 3 -0.000234( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.002152611 RMS 0.000934773 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= 3.52D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.35332 hoc 0.01584 0.17298 hcoh1 -0.04372 0.00637 0.31851 hcoh2 0.00551 0.01269 -0.08885 0.35113 clcxo -0.00335 -0.02830 -0.06373 -0.11573 0.16006 hoch -0.01626 -0.00776 -0.00515 -0.02743 0.07080 ch1 0.00267 -0.00013 0.00036 0.00142 -0.00653 ch2 0.00042 0.00310 0.00151 0.00180 0.00294 ch3 0.00355 -0.00076 -0.00016 0.00111 -0.01038 ho 0.01425 0.00651 0.00768 0.01375 -0.01871 hco1 -0.12906 -0.00604 -0.05678 0.05467 -0.00893 hco2 0.08604 0.02367 0.03750 0.00863 -0.11745 hco3 0.08342 -0.01055 0.02753 -0.07951 0.06385 CO -0.00758 0.00837 0.00106 -0.00126 0.02278 CCl 0.00002 0.00044 0.00026 0.00038 0.00044 hoch ch1 ch2 ch3 ho hoch 0.08250 ch1 -0.00076 0.33989 ch2 -0.00174 0.00008 0.34665 ch3 -0.00009 -0.00016 0.00005 0.33965 ho -0.01083 -0.00018 0.00182 -0.00059 0.54187 hco1 0.01230 -0.00081 -0.00046 -0.00103 -0.00548 hco2 -0.05538 0.00316 0.00177 0.00377 0.02045 hco3 0.02511 -0.00152 -0.00074 -0.00184 -0.00982 CO 0.00021 0.00054 0.00097 0.00068 0.00458 CCl -0.00024 0.00003 0.00006 0.00003 0.00033 hco1 hco2 hco3 CO CCl hco1 0.35543 hco2 0.04510 0.48144 hco3 0.05520 0.02961 0.36462 CO 0.00179 -0.00576 0.00330 0.43543 CCl -0.00006 0.00029 -0.00012 -0.00002 0.00183 Eigenvalues --- 0.02039 0.08833 0.11968 0.16874 0.25460 Eigenvalues --- 0.33919 0.33997 0.34670 0.41087 0.43176 Eigenvalues --- 0.45458 0.52403 0.54230 0.602341000.00000 RFO step: Lambda=-3.40155528D-05. Quartic linear search produced a step of 0.97021. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.93451 0.00065 0.00175 0.00040 0.00215 1.93665 hoc 1.89375 0.00041 -0.00509 0.00409 -0.00101 1.89274 hcoh1 2.05978 0.00057 -0.00785 0.00335 -0.00449 2.05529 hcoh2 -2.15534 0.00133 -0.00950 0.00535 -0.00415 -2.15949 clcxo -0.83381 -0.00215 -0.02675 -0.00497 -0.03172 -0.86553 hoch 1.10041 -0.00023 0.01572 0.00353 0.01925 1.11966 ch1 2.07131 0.00013 -0.00081 0.00075 -0.00005 2.07126 ch2 2.06262 0.00000 0.00053 -0.00015 0.00038 2.06300 ch3 2.07071 0.00014 -0.00129 0.00087 -0.00042 2.07029 ho 1.81971 0.00021 -0.00001 0.00000 -0.00001 1.81970 hco1 1.95920 -0.00003 -0.00127 0.00012 -0.00116 1.95804 hco2 1.85461 0.00164 -0.00388 0.00313 -0.00074 1.85386 hco3 1.96301 -0.00044 0.00109 0.00049 0.00158 1.96459 CO 2.67453 0.00004 0.00108 0.00058 0.00165 2.67618 CCl 11.33836 -0.00208 0.00000 0.00000 0.00000 11.33836 Item Value Threshold Converged? Maximum Force 0.002153 0.000450 NO RMS Force 0.000859 0.000300 NO Maximum Displacement 0.031718 0.001800 NO RMS Displacement 0.009754 0.001200 NO Predicted change in Energy=-3.147985D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.416175( 1) 3 3 H 1 1.096062( 2) 2 112.187( 8) 4 4 H 1 1.091691( 3) 2 106.218( 9) 3 117.759( 14) 0 5 5 H 1 1.095550( 4) 2 112.563( 10) 3 -123.729( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 6.000000( 6) 6 110.962( 12) 2 -49.591( 17) 0 8 7 H 2 0.962946( 7) 1 108.446( 13) 3 64.152( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.416175 3 1 1.014903 0.000000 -0.413914 4 1 -0.488231 -0.927604 -0.304910 5 1 -0.561767 0.841397 -0.420355 6 -1 -1.000000 0.000000 0.000000 7 17 2.146500 4.266273 3.632004 8 1 0.398262 0.822082 1.720862 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416175 0.000000 3 H 1.096062 2.092666 0.000000 4 H 1.091691 2.015180 1.769674 0.000000 5 H 1.095550 2.096753 1.787142 1.774289 0.000000 6 X 1.000000 1.733652 2.056978 1.102419 1.037639 7 Cl 6.000000 5.264831 5.987575 7.029755 5.957021 8 H 1.948281 0.962946 2.369247 2.819756 2.346666 6 7 8 6 X 0.000000 7 Cl 6.425963 0.000000 8 H 2.364809 4.309438 0.000000 Interatomic angles: O2-C1-H3=112.1874 O2-C1-H4=106.2184 H3-C1-H4=107.977 O2-C1-H5=112.5627 H3-C1-H5=109.2631 H4-C1-H5=108.4264 O2-C1-X6= 90. H3-C1-X6=157.8126 H4-C1-X6= 63.4342 H5-C1-X6= 59.1514 O2-C1-Cl7= 52.7471 H3-C1-Cl7= 84.1075 H4-C1-Cl7=158.945 H5-C1-Cl7= 82.5081 X6-C1-Cl7=110.9621 C1-O2-H8=108.446 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 3.112055 0.483766 -0.000394 2 8 2.338844 -0.702697 0.000815 3 1 2.955913 1.080497 0.905633 4 1 4.156598 0.166968 -0.019335 5 1 2.923362 1.107579 -0.881007 6 17 -2.872131 0.048425 0.000216 7 1 1.407273 -0.459290 -0.013117 ---------------------------------------------------------- Rotational constants (GHZ): 33.9011686 0.9576663 0.9369143 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 69.3834201724 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.951D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.651491215 A.U. after 9 cycles Convg = 0.8845D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34061428 words. Actual scratch disk usage= 33635419 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 = 0.1898158342D-01 E2= -0.6917819981D-01 alpha-beta T2 = 0.1154644725D+00 E2= -0.4525313005D+00 beta-beta T2 = 0.1898158342D-01 E2= -0.6917819981D-01 ANorm= 0.1073977485D+01 E2 = -0.5908877001D+00 EUMP2 = -0.57524237891462D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.87D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000392764 -0.001956457 0.002321737 2 8 -0.000408738 0.000719453 -0.000573282 3 1 0.000077501 0.001461938 -0.000053945 4 1 -0.000263173 0.000452867 -0.000671992 5 1 0.000578710 0.000673350 0.000264741 6 17 -0.000710834 -0.001357627 -0.001368970 7 1 0.000333770 0.000006476 0.000081711 ------------------------------------------------------------------- Cartesian Forces: Max 0.002321737 RMS 0.000937497 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000492( 1) 3 H 1 0.000092( 2) 2 0.000043( 8) 4 H 1 -0.000079( 3) 2 0.001491( 9) 3 0.000879( 14) 0 5 H 1 0.000119( 4) 2 -0.000696( 10) 3 0.001635( 15) 0 X 1 0.000000( 5) 2 -0.000674( 11) 3 -0.000224( 16) 0 6 Cl 1 -0.002048( 6) 6 0.000267( 12) 2 -0.001719( 17) 0 7 H 2 0.000169( 7) 1 0.000054( 13) 3 -0.000514( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.002048319 RMS 0.000895898 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= 1.36D+00 RLast= 3.78D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.35216 hoc 0.01610 0.17356 hcoh1 -0.04324 0.00843 0.32645 hcoh2 0.00505 0.01600 -0.07711 0.36734 clcxo 0.00735 -0.02760 -0.05072 -0.08649 0.09655 hoch -0.02052 -0.01054 -0.01982 -0.05251 0.07490 ch1 0.00263 0.00007 0.00103 0.00233 -0.00473 ch2 0.00033 0.00296 0.00094 0.00094 0.00198 ch3 0.00360 -0.00047 0.00089 0.00265 -0.00847 ho 0.01387 0.00685 0.00879 0.01507 -0.01467 hco1 -0.12868 -0.00584 -0.05607 0.05602 -0.01019 hco2 0.08438 0.02634 0.04585 0.01884 -0.08553 hco3 0.08396 -0.01175 0.02353 -0.08466 0.05077 CO -0.00754 0.00760 -0.00186 -0.00533 0.01585 CCl 0.00001 0.00045 0.00029 0.00041 0.00055 hoch ch1 ch2 ch3 ho hoch 0.10041 ch1 -0.00224 0.33994 ch2 -0.00064 0.00004 0.34670 ch3 -0.00210 -0.00007 -0.00002 0.33979 ho -0.01352 -0.00010 0.00173 -0.00044 0.54188 hco1 0.01180 -0.00073 -0.00049 -0.00094 -0.00522 hco2 -0.07692 0.00372 0.00114 0.00484 0.02103 hco3 0.03467 -0.00181 -0.00044 -0.00236 -0.01017 CO 0.00636 0.00031 0.00119 0.00030 0.00423 CCl -0.00030 0.00003 0.00006 0.00003 0.00034 hco1 hco2 hco3 CO CCl hco1 0.35538 hco2 0.04642 0.48629 hco3 0.05463 0.02682 0.36613 CO 0.00148 -0.00838 0.00463 0.43648 CCl -0.00006 0.00030 -0.00012 -0.00003 0.00183 Eigenvalues --- 0.01417 0.08833 0.11929 0.16905 0.25376 Eigenvalues --- 0.33919 0.33997 0.34671 0.41055 0.43160 Eigenvalues --- 0.45377 0.52248 0.54261 0.597571000.00000 RFO step: Lambda=-3.05119004D-05. Quartic linear search produced a step of 1.37452. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.93665 0.00027 0.00295 -0.00010 0.00285 1.93950 hoc 1.89274 0.00005 -0.00138 -0.00361 -0.00499 1.88775 hcoh1 2.05529 0.00088 -0.00618 0.00545 -0.00072 2.05457 hcoh2 -2.15949 0.00163 -0.00571 0.00606 0.00035 -2.15913 clcxo -0.86553 -0.00172 -0.04360 0.00151 -0.04209 -0.90762 hoch 1.11966 -0.00051 0.02646 -0.00396 0.02250 1.14216 ch1 2.07126 0.00009 -0.00007 0.00002 -0.00004 2.07121 ch2 2.06300 -0.00008 0.00052 -0.00054 -0.00002 2.06297 ch3 2.07029 0.00012 -0.00058 0.00017 -0.00041 2.06988 ho 1.81970 0.00017 -0.00001 -0.00012 -0.00014 1.81957 hco1 1.95804 0.00004 -0.00159 0.00045 -0.00114 1.95690 hco2 1.85386 0.00149 -0.00102 0.00177 0.00075 1.85461 hco3 1.96459 -0.00070 0.00217 -0.00189 0.00028 1.96487 CO 2.67618 -0.00049 0.00227 -0.00258 -0.00030 2.67588 CCl 11.33836 -0.00205 0.00000 0.00000 0.00000 11.33836 Item Value Threshold Converged? Maximum Force 0.001719 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.042092 0.001800 NO RMS Displacement 0.012420 0.001200 NO Predicted change in Energy=-3.749625D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.416015( 1) 3 3 H 1 1.096039( 2) 2 112.122( 8) 4 4 H 1 1.091679( 3) 2 106.261( 9) 3 117.718( 14) 0 5 5 H 1 1.095333( 4) 2 112.579( 10) 3 -123.709( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 6.000000( 6) 6 111.125( 12) 2 -52.003( 17) 0 8 7 H 2 0.962874( 7) 1 108.160( 13) 3 65.441( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.416015 3 1 1.015352 0.000000 -0.412749 4 1 -0.487448 -0.927744 -0.305694 5 1 -0.561291 0.841331 -0.420558 6 -1 -1.000000 0.000000 0.000000 7 17 2.162463 4.410489 3.445481 8 1 0.380265 0.832145 1.716114 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416015 0.000000 3 H 1.096039 2.091727 0.000000 4 H 1.091679 2.015588 1.769344 0.000000 5 H 1.095333 2.096637 1.787093 1.774337 0.000000 6 X 1.000000 1.733522 2.057184 1.103117 1.037869 7 Cl 6.000000 5.314827 5.971116 7.042022 5.924862 8 H 1.944766 0.962874 2.372311 2.817418 2.334947 6 7 8 6 X 0.000000 7 Cl 6.428447 0.000000 8 H 2.354283 4.355626 0.000000 Interatomic angles: O2-C1-H3=112.1222 O2-C1-H4=106.2615 H3-C1-H4=107.9502 O2-C1-H5=112.5788 H3-C1-H5=109.2763 H4-C1-H5=108.4475 O2-C1-X6= 90. H3-C1-X6=157.8778 H4-C1-X6= 63.4799 H5-C1-X6= 59.1736 O2-C1-Cl7= 54.9531 H3-C1-Cl7= 83.2448 H4-C1-Cl7=161.1602 H5-C1-Cl7= 80.8252 X6-C1-Cl7=111.1254 C1-O2-H8=108.1599 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 3.099858 0.500799 -0.000425 2 8 2.376696 -0.716629 0.001914 3 1 2.926327 1.085704 0.910110 4 1 4.156656 0.228555 -0.029126 5 1 2.877624 1.120284 -0.875985 6 17 -2.882967 0.047136 0.000332 7 1 1.437122 -0.507615 -0.023412 ---------------------------------------------------------- Rotational constants (GHZ): 32.5478111 0.9508416 0.9293213 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 69.2504116349 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.958D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.651540056 A.U. after 10 cycles Convg = 0.3294D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34061428 words. Actual scratch disk usage= 33635419 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 = 0.1897929784D-01 E2= -0.6917761940D-01 alpha-beta T2 = 0.1154539861D+00 E2= -0.4525298151D+00 beta-beta T2 = 0.1897929784D-01 E2= -0.6917761940D-01 ANorm= 0.1073970475D+01 E2 = -0.5908850539D+00 EUMP2 = -0.57524242511011D+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. Inv2: IOpt= 1 Iter= 1 AM= 2.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000468128 -0.002340313 0.001796870 2 8 -0.000486149 0.001184481 -0.000350921 3 1 0.000051755 0.001553276 -0.000097320 4 1 -0.000316233 0.000433032 -0.000648497 5 1 0.000524766 0.000690255 0.000275992 6 17 -0.000733220 -0.001397577 -0.001239335 7 1 0.000490954 -0.000123153 0.000263211 ------------------------------------------------------------------- Cartesian Forces: Max 0.002340313 RMS 0.000951204 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000088( 1) 3 H 1 0.000085( 2) 2 0.000146( 8) 4 H 1 -0.000045( 3) 2 0.001421( 9) 3 0.000953( 14) 0 5 H 1 0.000155( 4) 2 -0.000752( 10) 3 0.001566( 15) 0 X 1 0.000000( 5) 2 -0.000290( 11) 3 -0.000400( 16) 0 6 Cl 1 -0.002003( 6) 6 -0.000136( 12) 2 -0.001230( 17) 0 7 H 2 0.000169( 7) 1 0.000403( 13) 3 -0.000861( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.002003277 RMS 0.000840951 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= 1.23D+00 RLast= 4.81D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.35206 hoc 0.01538 0.17496 hcoh1 -0.04480 0.01071 0.32894 hcoh2 0.00244 0.01934 -0.07418 0.37016 clcxo 0.00877 -0.02302 -0.03294 -0.05533 0.05675 hoch -0.01926 -0.01579 -0.03163 -0.07122 0.06701 ch1 0.00247 0.00026 0.00120 0.00249 -0.00299 ch2 0.00037 0.00284 0.00076 0.00070 0.00096 ch3 0.00337 -0.00008 0.00135 0.00322 -0.00577 ho 0.01335 0.00719 0.00889 0.01496 -0.01115 hco1 -0.12876 -0.00534 -0.05523 0.05731 -0.00857 hco2 0.08211 0.02897 0.04761 0.01995 -0.05669 hco3 0.08504 -0.01322 0.02224 -0.08591 0.03665 CO -0.00719 0.00724 -0.00222 -0.00570 0.01183 CCl 0.00000 0.00047 0.00030 0.00043 0.00072 hoch ch1 ch2 ch3 ho hoch 0.12148 ch1 -0.00329 0.33995 ch2 0.00011 0.00002 0.34671 ch3 -0.00400 -0.00004 -0.00005 0.33987 ho -0.01527 -0.00011 0.00171 -0.00040 0.54178 hco1 0.00991 -0.00066 -0.00053 -0.00080 -0.00502 hco2 -0.09288 0.00379 0.00096 0.00522 0.02073 hco3 0.04302 -0.00188 -0.00034 -0.00261 -0.01014 CO 0.00895 0.00030 0.00123 0.00023 0.00432 CCl -0.00040 0.00003 0.00006 0.00003 0.00034 hco1 hco2 hco3 CO CCl hco1 0.35548 hco2 0.04746 0.48602 hco3 0.05409 0.02637 0.36663 CO 0.00128 -0.00857 0.00484 0.43653 CCl -0.00005 0.00030 -0.00013 -0.00003 0.00183 Eigenvalues --- 0.01181 0.08823 0.11923 0.16917 0.25227 Eigenvalues --- 0.33920 0.33997 0.34671 0.41008 0.43155 Eigenvalues --- 0.45301 0.52100 0.54241 0.592681000.00000 RFO step: Lambda=-2.10923135D-05. Quartic linear search produced a step of 1.01406. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.93950 -0.00014 0.00289 -0.00200 0.00089 1.94039 hoc 1.88775 0.00040 -0.00506 0.00352 -0.00154 1.88621 hcoh1 2.05457 0.00095 -0.00073 0.00308 0.00235 2.05691 hcoh2 -2.15913 0.00157 0.00036 0.00337 0.00373 -2.15540 clcxo -0.90762 -0.00123 -0.04268 0.00526 -0.03743 -0.94505 hoch 1.14216 -0.00086 0.02282 -0.00852 0.01430 1.15646 ch1 2.07121 0.00008 -0.00004 0.00015 0.00010 2.07131 ch2 2.06297 -0.00005 -0.00002 -0.00009 -0.00011 2.06286 ch3 2.06988 0.00016 -0.00042 0.00050 0.00009 2.06997 ho 1.81957 0.00017 -0.00014 -0.00003 -0.00017 1.81940 hco1 1.95690 0.00015 -0.00115 0.00024 -0.00092 1.95598 hco2 1.85461 0.00142 0.00076 0.00147 0.00224 1.85685 hco3 1.96487 -0.00075 0.00029 -0.00069 -0.00040 1.96447 CO 2.67588 -0.00009 -0.00031 0.00077 0.00047 2.67635 CCl 11.33836 -0.00200 0.00000 0.00000 0.00000 11.33836 Item Value Threshold Converged? Maximum Force 0.001566 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 0.037426 0.001800 NO RMS Displacement 0.010437 0.001200 NO Predicted change in Energy=-2.684109D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.416263( 1) 3 3 H 1 1.096093( 2) 2 112.070( 8) 4 4 H 1 1.091620( 3) 2 106.390( 9) 3 117.852( 14) 0 5 5 H 1 1.095379( 4) 2 112.556( 10) 3 -123.495( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 6.000000( 6) 6 111.176( 12) 2 -54.147( 17) 0 8 7 H 2 0.962784( 7) 1 108.072( 13) 3 66.260( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.416263 3 1 1.015779 0.000000 -0.411839 4 1 -0.489277 -0.925940 -0.308019 5 1 -0.558266 0.843595 -0.420169 6 -1 -1.000000 0.000000 0.000000 7 17 2.167429 4.534764 3.276914 8 1 0.368480 0.837841 1.714924 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416263 0.000000 3 H 1.096093 2.091354 0.000000 4 H 1.091620 2.017401 1.770124 0.000000 5 H 1.095379 2.096615 1.785872 1.774427 0.000000 6 X 1.000000 1.733725 2.057420 1.101399 1.040828 7 Cl 6.000000 5.359464 5.957959 7.051888 5.892586 8 H 1.943893 0.962784 2.375730 2.817618 2.327556 6 7 8 6 X 0.000000 7 Cl 6.429219 0.000000 8 H 2.348549 4.398098 0.000000 Interatomic angles: O2-C1-H3=112.0696 O2-C1-H4=106.3896 H3-C1-H4=108.0201 O2-C1-H5=112.5558 H3-C1-H5=109.1588 H4-C1-H5=108.4565 O2-C1-X6= 90. H3-C1-X6=157.9304 H4-C1-X6= 63.371 H5-C1-X6= 59.3591 O2-C1-Cl7= 56.8965 H3-C1-Cl7= 82.5557 H4-C1-Cl7=163.1569 H5-C1-Cl7= 79.1368 X6-C1-Cl7=111.1763 C1-O2-H8=108.0716 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 3.088987 0.515357 -0.000398 2 8 2.410711 -0.727918 0.002464 3 1 2.901637 1.088815 0.914733 4 1 4.155109 0.284508 -0.041948 5 1 2.833442 1.131402 -0.869329 6 17 -2.892611 0.045795 0.000357 7 1 1.464582 -0.552036 -0.026848 ---------------------------------------------------------- Rotational constants (GHZ): 31.4614613 0.9447491 0.9225897 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 69.1243840753 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.969D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.651586753 A.U. after 9 cycles Convg = 0.6779D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34005676 words. Actual scratch disk usage= 33580258 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 = 0.1897759222D-01 E2= -0.6917386503D-01 alpha-beta T2 = 0.1154506545D+00 E2= -0.4525240376D+00 beta-beta T2 = 0.1897759222D-01 E2= -0.6917386503D-01 ANorm= 0.1073967336D+01 E2 = -0.5908717677D+00 EUMP2 = -0.57524245852059D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.99D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000656923 -0.001853737 0.001494020 2 8 -0.000674663 0.001100722 -0.000306300 3 1 -0.000000142 0.001395051 -0.000076485 4 1 -0.000274807 0.000361543 -0.000452265 5 1 0.000436122 0.000563947 0.000357550 6 17 -0.000737835 -0.001430439 -0.001123955 7 1 0.000594403 -0.000137087 0.000107435 ------------------------------------------------------------------- Cartesian Forces: Max 0.001853737 RMS 0.000847880 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000199( 1) 3 H 1 0.000029( 2) 2 0.000147( 8) 4 H 1 -0.000056( 3) 2 0.001006( 9) 3 0.000815( 14) 0 5 H 1 0.000075( 4) 2 -0.000866( 10) 3 0.001290( 15) 0 X 1 0.000000( 5) 2 -0.000035( 11) 3 -0.000464( 16) 0 6 Cl 1 -0.001962( 6) 6 -0.000356( 12) 2 -0.000774( 17) 0 7 H 2 0.000142( 7) 1 0.000122( 13) 3 -0.001037( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001961502 RMS 0.000747616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 Trust test= 1.24D+00 RLast= 4.04D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.35244 hoc 0.01463 0.17526 hcoh1 -0.04572 0.01106 0.32662 hcoh2 0.00110 0.01980 -0.07820 0.36328 clcxo 0.00348 -0.01932 -0.01361 -0.02412 0.02955 hoch -0.01569 -0.01853 -0.03815 -0.08144 0.04849 ch1 0.00240 0.00025 0.00100 0.00215 -0.00193 ch2 0.00040 0.00280 0.00083 0.00082 -0.00027 ch3 0.00323 -0.00003 0.00113 0.00285 -0.00363 ho 0.01299 0.00720 0.00838 0.01402 -0.00780 hco1 -0.12898 -0.00500 -0.05478 0.05801 -0.00579 hco2 0.08108 0.02936 0.04446 0.01463 -0.03132 hco3 0.08583 -0.01396 0.02332 -0.08393 0.01854 CO -0.00688 0.00715 -0.00194 -0.00520 0.00751 CCl 0.00000 0.00048 0.00030 0.00041 0.00089 hoch ch1 ch2 ch3 ho hoch 0.14228 ch1 -0.00360 0.33993 ch2 0.00065 0.00003 0.34671 ch3 -0.00486 -0.00006 -0.00005 0.33985 ho -0.01626 -0.00017 0.00173 -0.00046 0.54163 hco1 0.00783 -0.00063 -0.00056 -0.00073 -0.00489 hco2 -0.10158 0.00353 0.00103 0.00496 0.01993 hco3 0.05047 -0.00180 -0.00035 -0.00257 -0.00992 CO 0.01094 0.00033 0.00125 0.00025 0.00444 CCl -0.00047 0.00003 0.00006 0.00003 0.00034 hco1 hco2 hco3 CO CCl hco1 0.35564 hco2 0.04808 0.48206 hco3 0.05358 0.02782 0.36633 CO 0.00111 -0.00823 0.00489 0.43654 CCl -0.00005 0.00030 -0.00013 -0.00003 0.00183 Eigenvalues --- 0.00993 0.08823 0.11924 0.16933 0.24884 Eigenvalues --- 0.33919 0.33996 0.34670 0.40802 0.43150 Eigenvalues --- 0.45220 0.51764 0.54135 0.586001000.00000 RFO step: Lambda=-1.49851268D-05. Quartic linear search produced a step of 1.13598. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.94039 -0.00036 0.00101 -0.00142 -0.00041 1.93998 hoc 1.88621 0.00012 -0.00175 -0.00134 -0.00309 1.88312 hcoh1 2.05691 0.00082 0.00267 0.00142 0.00409 2.06100 hcoh2 -2.15540 0.00129 0.00424 0.00083 0.00506 -2.15034 clcxo -0.94505 -0.00077 -0.04252 0.00927 -0.03325 -0.97830 hoch 1.15646 -0.00104 0.01624 -0.01104 0.00520 1.16166 ch1 2.07131 0.00003 0.00011 -0.00017 -0.00005 2.07126 ch2 2.06286 -0.00006 -0.00013 -0.00016 -0.00029 2.06258 ch3 2.06997 0.00007 0.00010 -0.00011 -0.00001 2.06996 ho 1.81940 0.00014 -0.00019 0.00002 -0.00018 1.81922 hco1 1.95598 0.00015 -0.00104 0.00062 -0.00042 1.95556 hco2 1.85685 0.00101 0.00254 -0.00044 0.00210 1.85895 hco3 1.96447 -0.00087 -0.00046 -0.00133 -0.00179 1.96268 CO 2.67635 -0.00020 0.00053 -0.00060 -0.00007 2.67628 CCl 11.33836 -0.00196 0.00000 0.00000 0.00000 11.33836 Item Value Threshold Converged? Maximum Force 0.001290 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 0.033247 0.001800 NO RMS Displacement 0.008916 0.001200 NO Predicted change in Energy=-2.146016D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.416224( 1) 3 3 H 1 1.096065( 2) 2 112.045( 8) 4 4 H 1 1.091468( 3) 2 106.510( 9) 3 118.087( 14) 0 5 5 H 1 1.095375( 4) 2 112.453( 10) 3 -123.205( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 6.000000( 6) 6 111.153( 12) 2 -56.052( 17) 0 8 7 H 2 0.962690( 7) 1 107.895( 13) 3 66.558( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.416224 3 1 1.015928 0.000000 -0.411398 4 1 -0.492683 -0.923232 -0.310176 5 1 -0.554397 0.847035 -0.418355 6 -1 -1.000000 0.000000 0.000000 7 17 2.165133 4.641922 3.124861 8 1 0.364449 0.840505 1.712028 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416224 0.000000 3 H 1.096065 2.091008 0.000000 4 H 1.091468 2.018800 1.771584 0.000000 5 H 1.095375 2.095354 1.784219 1.774643 0.000000 6 X 1.000000 1.733693 2.057478 1.098152 1.044534 7 Cl 6.000000 5.399508 5.947541 7.059349 5.861006 8 H 1.941730 0.962690 2.374830 2.816870 2.320098 6 7 8 6 X 0.000000 7 Cl 6.428862 0.000000 8 H 2.345040 4.437266 0.000000 Interatomic angles: O2-C1-H3=112.0454 O2-C1-H4=106.51 H3-C1-H4=108.1633 O2-C1-H5=112.4532 H3-C1-H5=109.0121 H4-C1-H5=108.4872 O2-C1-X6= 90. H3-C1-X6=157.9546 H4-C1-X6= 63.1668 H5-C1-X6= 59.5939 O2-C1-Cl7= 58.6134 H3-C1-Cl7= 82.0106 H4-C1-Cl7=164.8616 H5-C1-Cl7= 77.4845 X6-C1-Cl7=111.1527 C1-O2-H8=107.8947 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 3.079227 0.527626 -0.000311 2 8 2.441419 -0.736845 0.002357 3 1 2.881010 1.090320 0.919170 4 1 4.151907 0.333842 -0.056061 5 1 2.791552 1.139476 -0.862127 6 17 -2.901278 0.044350 0.000297 7 1 1.490553 -0.588579 -0.023031 ---------------------------------------------------------- Rotational constants (GHZ): 30.6113222 0.9392679 0.9166091 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 69.0204481395 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.977D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.651624147 A.U. after 9 cycles Convg = 0.6181D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34005676 words. Actual scratch disk usage= 33580258 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 = 0.1897520458D-01 E2= -0.6917146602D-01 alpha-beta T2 = 0.1154398982D+00 E2= -0.4525167652D+00 beta-beta T2 = 0.1897520458D-01 E2= -0.6917146602D-01 ANorm= 0.1073960105D+01 E2 = -0.5908596972D+00 EUMP2 = -0.57524248384378D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 1.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000658994 -0.001214103 0.001144581 2 8 -0.000621653 0.001046966 -0.000138647 3 1 -0.000003490 0.001101035 -0.000076938 4 1 -0.000190253 0.000250890 -0.000360842 5 1 0.000300227 0.000427182 0.000285486 6 17 -0.000726323 -0.001456468 -0.001026385 7 1 0.000582497 -0.000155502 0.000172745 ------------------------------------------------------------------- Cartesian Forces: Max 0.001456468 RMS 0.000711053 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000034( 1) 3 H 1 0.000026( 2) 2 0.000150( 8) 4 H 1 -0.000024( 3) 2 0.000791( 9) 3 0.000566( 14) 0 5 H 1 0.000069( 4) 2 -0.000699( 10) 3 0.000928( 15) 0 X 1 0.000000( 5) 2 0.000090( 11) 3 -0.000412( 16) 0 6 Cl 1 -0.001923( 6) 6 -0.000392( 12) 2 -0.000403( 17) 0 7 H 2 0.000138( 7) 1 0.000249( 13) 3 -0.001032( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001923451 RMS 0.000652548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 8 Trust test= 1.18D+00 RLast= 3.45D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.35242 hoc 0.01373 0.17605 hcoh1 -0.04468 0.01083 0.32002 hcoh2 0.00246 0.01972 -0.08799 0.34893 clcxo -0.00643 -0.01315 0.00494 0.00588 0.01505 hoch -0.01352 -0.02154 -0.03592 -0.07946 0.01876 ch1 0.00240 0.00024 0.00067 0.00168 -0.00106 ch2 0.00031 0.00281 0.00117 0.00130 -0.00126 ch3 0.00324 0.00002 0.00054 0.00202 -0.00146 ho 0.01286 0.00729 0.00734 0.01246 -0.00394 hco1 -0.12911 -0.00457 -0.05506 0.05776 -0.00163 hco2 0.08171 0.02977 0.03768 0.00499 -0.00634 hco3 0.08539 -0.01477 0.02774 -0.07775 -0.00216 CO -0.00690 0.00734 -0.00102 -0.00389 0.00630 CCl 0.00000 0.00049 0.00027 0.00038 0.00105 hoch ch1 ch2 ch3 ho hoch 0.15396 ch1 -0.00357 0.33991 ch2 0.00057 0.00004 0.34670 ch3 -0.00499 -0.00009 -0.00002 0.33981 ho -0.01642 -0.00023 0.00178 -0.00055 0.54147 hco1 0.00640 -0.00062 -0.00054 -0.00071 -0.00483 hco2 -0.10245 0.00323 0.00133 0.00445 0.01886 hco3 0.05248 -0.00164 -0.00057 -0.00230 -0.00939 CO 0.01047 0.00040 0.00122 0.00035 0.00465 CCl -0.00050 0.00003 0.00006 0.00003 0.00034 hco1 hco2 hco3 CO CCl hco1 0.35577 hco2 0.04820 0.47611 hco3 0.05344 0.03148 0.36400 CO 0.00111 -0.00742 0.00449 0.43636 CCl -0.00004 0.00028 -0.00012 -0.00003 0.00183 Eigenvalues --- 0.00923 0.08798 0.11923 0.16930 0.24227 Eigenvalues --- 0.33919 0.33996 0.34668 0.40185 0.43147 Eigenvalues --- 0.45084 0.51008 0.53906 0.579421000.00000 RFO step: Lambda=-9.66476800D-06. Quartic linear search produced a step of 1.13655. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.93998 -0.00039 -0.00047 -0.00137 -0.00184 1.93814 hoc 1.88312 0.00025 -0.00351 0.00236 -0.00115 1.88197 hcoh1 2.06100 0.00057 0.00464 -0.00079 0.00385 2.06485 hcoh2 -2.15034 0.00093 0.00575 -0.00108 0.00467 -2.14567 clcxo -0.97830 -0.00040 -0.03779 0.01195 -0.02584 -1.00413 hoch 1.16166 -0.00103 0.00591 -0.00909 -0.00318 1.15848 ch1 2.07126 0.00003 -0.00006 0.00003 -0.00003 2.07123 ch2 2.06258 -0.00002 -0.00033 0.00008 -0.00024 2.06233 ch3 2.06996 0.00007 -0.00001 0.00013 0.00012 2.07008 ho 1.81922 0.00014 -0.00020 0.00011 -0.00009 1.81913 hco1 1.95556 0.00015 -0.00048 0.00027 -0.00021 1.95535 hco2 1.85895 0.00079 0.00239 -0.00052 0.00187 1.86082 hco3 1.96268 -0.00070 -0.00204 0.00023 -0.00181 1.96087 CO 2.67628 0.00003 -0.00008 0.00064 0.00056 2.67684 CCl 11.33836 -0.00192 0.00000 0.00000 0.00000 11.33836 Item Value Threshold Converged? Maximum Force 0.001032 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.025835 0.001800 NO RMS Displacement 0.006958 0.001200 NO Predicted change in Energy=-1.537772D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.416521( 1) 3 3 H 1 1.096049( 2) 2 112.034( 8) 4 4 H 1 1.091340( 3) 2 106.617( 9) 3 118.307( 14) 0 5 5 H 1 1.095440( 4) 2 112.350( 10) 3 -122.938( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 6.000000( 6) 6 111.047( 12) 2 -57.532( 17) 0 8 7 H 2 0.962643( 7) 1 107.829( 13) 3 66.376( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.416521 3 1 1.015999 0.000000 -0.411182 4 1 -0.495903 -0.920707 -0.312092 5 1 -0.550878 0.850299 -0.416547 6 -1 -1.000000 0.000000 0.000000 7 17 2.154848 4.724444 3.006038 8 1 0.367239 0.839612 1.711257 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416521 0.000000 3 H 1.096049 2.091113 0.000000 4 H 1.091340 2.020327 1.772954 0.000000 5 H 1.095440 2.094425 1.782734 1.774936 0.000000 6 X 1.000000 1.733935 2.057504 1.095088 1.047965 7 Cl 6.000000 5.430497 5.940938 7.064290 5.834727 8 H 1.941189 0.962643 2.372886 2.817388 2.317457 6 7 8 6 X 0.000000 7 Cl 6.427262 0.000000 8 H 2.345782 4.468100 0.000000 Interatomic angles: O2-C1-H3=112.0336 O2-C1-H4=106.6169 H3-C1-H4=108.2962 O2-C1-H5=112.3495 H3-C1-H5=108.8749 H4-C1-H5=108.5181 O2-C1-X6= 90. H3-C1-X6=157.9664 H4-C1-X6= 62.9738 H5-C1-X6= 59.8091 O2-C1-Cl7= 59.9334 H3-C1-Cl7= 81.6651 H4-C1-Cl7=166.1107 H5-C1-Cl7= 76.1086 X6-C1-Cl7=111.0475 C1-O2-H8=107.8288 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 3.071668 0.536938 -0.000215 2 8 2.465280 -0.743227 0.001508 3 1 2.866610 1.090293 0.923405 4 1 4.148304 0.372200 -0.069052 5 1 2.757463 1.145535 -0.855127 6 17 -2.907979 0.043148 0.000177 7 1 1.511012 -0.617359 -0.013006 ---------------------------------------------------------- Rotational constants (GHZ): 29.9986116 0.9350237 0.9120016 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 68.9348105781 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.986D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.651649809 A.U. after 9 cycles Convg = 0.7479D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34005676 words. Actual scratch disk usage= 33580258 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 = 0.1897421709D-01 E2= -0.6916858650D-01 alpha-beta T2 = 0.1154391564D+00 E2= -0.4525143917D+00 beta-beta T2 = 0.1897421709D-01 E2= -0.6916858650D-01 ANorm= 0.1073958840D+01 E2 = -0.5908515647D+00 EUMP2 = -0.57524250137390D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000678430 -0.000457562 0.001087741 2 8 -0.000540539 0.000809787 -0.000148471 3 1 -0.000011224 0.000811189 -0.000056492 4 1 -0.000109458 0.000164306 -0.000236849 5 1 0.000199843 0.000279822 0.000232933 6 17 -0.000703606 -0.001478568 -0.000951875 7 1 0.000486554 -0.000128974 0.000073012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001478568 RMS 0.000601494 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000075( 1) 3 H 1 0.000011( 2) 2 0.000117( 8) 4 H 1 -0.000021( 3) 2 0.000523( 9) 3 0.000344( 14) 0 5 H 1 0.000028( 4) 2 -0.000545( 10) 3 0.000612( 15) 0 X 1 0.000000( 5) 2 0.000121( 11) 3 -0.000261( 16) 0 6 Cl 1 -0.001894( 6) 6 -0.000285( 12) 2 -0.000099( 17) 0 7 H 2 0.000095( 7) 1 0.000084( 13) 3 -0.000861( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001893824 RMS 0.000557953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 8 9 Trust test= 1.14D+00 RLast= 2.69D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.35085 hoc 0.01372 0.17604 hcoh1 -0.04121 0.00910 0.31110 hcoh2 0.00729 0.01760 -0.10122 0.32984 clcxo -0.01707 -0.00820 0.01799 0.02932 0.01818 hoch -0.01768 -0.02055 -0.02322 -0.06213 -0.01407 ch1 0.00248 0.00016 0.00028 0.00113 -0.00053 ch2 0.00009 0.00289 0.00164 0.00197 -0.00204 ch3 0.00349 -0.00013 -0.00033 0.00080 -0.00007 ho 0.01316 0.00714 0.00580 0.01029 -0.00037 hco1 -0.12881 -0.00440 -0.05615 0.05651 0.00309 hco2 0.08468 0.02883 0.02837 -0.00774 0.01486 hco3 0.08283 -0.01452 0.03497 -0.06798 -0.02287 CO -0.00700 0.00748 -0.00009 -0.00267 0.00421 CCl 0.00001 0.00049 0.00022 0.00032 0.00120 hoch ch1 ch2 ch3 ho hoch 0.14079 ch1 -0.00313 0.33989 ch2 -0.00007 0.00006 0.34667 ch3 -0.00394 -0.00013 0.00002 0.33972 ho -0.01481 -0.00030 0.00186 -0.00069 0.54124 hco1 0.00699 -0.00064 -0.00048 -0.00077 -0.00486 hco2 -0.09213 0.00288 0.00176 0.00368 0.01746 hco3 0.04490 -0.00143 -0.00093 -0.00176 -0.00851 CO 0.00984 0.00045 0.00118 0.00043 0.00481 CCl -0.00046 0.00003 0.00006 0.00003 0.00033 hco1 hco2 hco3 CO CCl hco1 0.35584 hco2 0.04777 0.46861 hco3 0.05373 0.03701 0.35968 CO 0.00107 -0.00676 0.00418 0.43628 CCl -0.00004 0.00025 -0.00010 -0.00003 0.00183 Eigenvalues --- 0.00976 0.08511 0.11923 0.16922 0.22963 Eigenvalues --- 0.33919 0.33996 0.34662 0.38698 0.43135 Eigenvalues --- 0.44920 0.49729 0.53668 0.574521000.00000 RFO step: Lambda=-5.23725486D-06. Quartic linear search produced a step of 1.09010. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.93814 -0.00028 -0.00200 0.00008 -0.00192 1.93622 hoc 1.88197 0.00008 -0.00125 -0.00021 -0.00147 1.88050 hcoh1 2.06485 0.00034 0.00420 -0.00108 0.00312 2.06798 hcoh2 -2.14567 0.00061 0.00509 -0.00159 0.00350 -2.14216 clcxo -1.00413 -0.00010 -0.02816 0.01179 -0.01637 -1.02050 hoch 1.15848 -0.00086 -0.00347 -0.00518 -0.00865 1.14983 ch1 2.07123 0.00001 -0.00003 -0.00003 -0.00006 2.07117 ch2 2.06233 -0.00002 -0.00026 0.00004 -0.00023 2.06211 ch3 2.07008 0.00003 0.00013 -0.00009 0.00004 2.07012 ho 1.81913 0.00010 -0.00010 0.00004 -0.00006 1.81907 hco1 1.95535 0.00012 -0.00023 0.00044 0.00021 1.95557 hco2 1.86082 0.00052 0.00203 -0.00092 0.00111 1.86193 hco3 1.96087 -0.00055 -0.00197 0.00015 -0.00182 1.95905 CO 2.67684 -0.00008 0.00061 -0.00046 0.00015 2.67698 CCl 11.33836 -0.00189 0.00000 0.00000 0.00000 11.33836 Item Value Threshold Converged? Maximum Force 0.000861 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.016369 0.001800 NO RMS Displacement 0.005002 0.001200 NO Predicted change in Energy=-9.484841D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.416598( 1) 3 3 H 1 1.096016( 2) 2 112.046( 8) 4 4 H 1 1.091220( 3) 2 106.681( 9) 3 118.486( 14) 0 5 5 H 1 1.095461( 4) 2 112.245( 10) 3 -122.737( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 6.000000( 6) 6 110.937( 12) 2 -58.470( 17) 0 8 7 H 2 0.962613( 7) 1 107.745( 13) 3 65.880( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.416598 3 1 1.015881 0.000000 -0.411385 4 1 -0.498555 -0.918748 -0.313219 5 1 -0.548315 0.852877 -0.414712 6 -1 -1.000000 0.000000 0.000000 7 17 2.144070 4.776538 2.930469 8 1 0.374652 0.836771 1.709982 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416598 0.000000 3 H 1.096016 2.091300 0.000000 4 H 1.091220 2.021120 1.774049 0.000000 5 H 1.095461 2.093263 1.781606 1.775228 0.000000 6 X 1.000000 1.733999 2.057429 1.092544 1.050431 7 Cl 6.000000 5.450152 5.937686 7.066913 5.816725 8 H 1.940254 0.962613 2.368872 2.817389 2.316561 6 7 8 6 X 0.000000 7 Cl 6.425585 0.000000 8 H 2.348168 4.488006 0.000000 Interatomic angles: O2-C1-H3=112.0457 O2-C1-H4=106.6806 H3-C1-H4=108.4052 O2-C1-H5=112.2453 H3-C1-H5=108.7743 H4-C1-H5=108.5514 O2-C1-X6= 90. H3-C1-X6=157.9543 H4-C1-X6= 62.8142 H5-C1-X6= 59.9647 O2-C1-Cl7= 60.7638 H3-C1-Cl7= 81.4951 H4-C1-Cl7=166.8352 H5-C1-Cl7= 75.1649 X6-C1-Cl7=110.9372 C1-O2-H8=107.7448 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 3.066873 0.542609 -0.000115 2 8 2.480472 -0.746920 0.000329 3 1 2.858464 1.089622 0.926489 4 1 4.145374 0.396227 -0.078657 5 1 2.734656 1.148967 -0.849819 6 17 -2.912233 0.042315 0.000037 7 1 1.524450 -0.634471 -0.000584 ---------------------------------------------------------- Rotational constants (GHZ): 29.6428762 0.9323275 0.9090985 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 68.8840512759 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.991D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.651664811 A.U. after 9 cycles Convg = 0.5993D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34005676 words. Actual scratch disk usage= 33580258 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 = 0.1897330366D-01 E2= -0.6916726064D-01 alpha-beta T2 = 0.1154359292D+00 E2= -0.4525125499D+00 beta-beta T2 = 0.1897330366D-01 E2= -0.6916726064D-01 ANorm= 0.1073956487D+01 E2 = -0.5908470712D+00 EUMP2 = -0.57524251188180D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000605180 0.000088793 0.001019689 2 8 -0.000340991 0.000655514 -0.000104597 3 1 0.000002005 0.000570122 -0.000036749 4 1 -0.000048977 0.000097924 -0.000198026 5 1 0.000117684 0.000179750 0.000130582 6 17 -0.000678667 -0.001494257 -0.000906682 7 1 0.000343765 -0.000097846 0.000095783 ------------------------------------------------------------------- Cartesian Forces: Max 0.001494257 RMS 0.000537366 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000009( 1) 3 H 1 0.000016( 2) 2 0.000069( 8) 4 H 1 -0.000003( 3) 2 0.000428( 9) 3 0.000177( 14) 0 5 H 1 0.000032( 4) 2 -0.000319( 10) 3 0.000376( 15) 0 X 1 0.000000( 5) 2 0.000085( 11) 3 -0.000072( 16) 0 6 Cl 1 -0.001875( 6) 6 -0.000105( 12) 2 0.000091( 17) 0 7 H 2 0.000078( 7) 1 0.000138( 13) 3 -0.000613( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001874915 RMS 0.000495057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 8 9 10 Trust test= 1.11D+00 RLast= 1.94D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.34830 hoc 0.01453 0.17620 hcoh1 -0.03691 0.00646 0.30261 hcoh2 0.01363 0.01453 -0.11453 0.31023 clcxo -0.02079 -0.00293 0.02020 0.03890 0.03441 hoch -0.02867 -0.01596 -0.00364 -0.03231 -0.02929 ch1 0.00262 0.00010 -0.00013 0.00057 -0.00011 ch2 -0.00016 0.00305 0.00207 0.00263 -0.00201 ch3 0.00389 -0.00030 -0.00126 -0.00051 0.00077 ho 0.01385 0.00695 0.00393 0.00773 0.00230 hco1 -0.12792 -0.00444 -0.05793 0.05428 0.00618 hco2 0.08922 0.02773 0.01788 -0.02165 0.02990 hco3 0.07865 -0.01360 0.04370 -0.05631 -0.03524 CO -0.00734 0.00774 0.00098 -0.00124 0.00378 CCl 0.00003 0.00049 0.00016 0.00025 0.00130 hoch ch1 ch2 ch3 ho hoch 0.09485 ch1 -0.00238 0.33987 ch2 -0.00110 0.00008 0.34665 ch3 -0.00203 -0.00017 0.00007 0.33964 ho -0.01098 -0.00036 0.00196 -0.00084 0.54097 hco1 0.01102 -0.00068 -0.00038 -0.00089 -0.00504 hco2 -0.06977 0.00254 0.00228 0.00284 0.01590 hco3 0.02503 -0.00117 -0.00137 -0.00106 -0.00725 CO 0.00793 0.00050 0.00114 0.00054 0.00501 CCl -0.00034 0.00003 0.00007 0.00003 0.00033 hco1 hco2 hco3 CO CCl hco1 0.35566 hco2 0.04672 0.46073 hco3 0.05477 0.04379 0.35359 CO 0.00116 -0.00594 0.00359 0.43613 CCl -0.00005 0.00023 -0.00008 -0.00002 0.00183 Eigenvalues --- 0.01257 0.07248 0.11918 0.16850 0.20806 Eigenvalues --- 0.33917 0.33994 0.34633 0.36297 0.43129 Eigenvalues --- 0.44730 0.48498 0.53518 0.571891000.00000 RFO step: Lambda=-2.93056149D-06. Quartic linear search produced a step of 0.92374. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.93622 -0.00011 -0.00178 0.00045 -0.00132 1.93490 hoc 1.88050 0.00014 -0.00135 0.00126 -0.00009 1.88041 hcoh1 2.06798 0.00018 0.00288 -0.00105 0.00183 2.06981 hcoh2 -2.14216 0.00038 0.00324 -0.00124 0.00200 -2.14016 clcxo -1.02050 0.00009 -0.01512 0.00930 -0.00582 -1.02632 hoch 1.14983 -0.00061 -0.00799 -0.00180 -0.00979 1.14003 ch1 2.07117 0.00002 -0.00006 0.00005 -0.00001 2.07117 ch2 2.06211 0.00000 -0.00021 0.00010 -0.00011 2.06199 ch3 2.07012 0.00003 0.00004 0.00007 0.00010 2.07023 ho 1.81907 0.00008 -0.00005 0.00006 0.00000 1.81908 hco1 1.95557 0.00007 0.00020 0.00011 0.00031 1.95587 hco2 1.86193 0.00043 0.00103 -0.00039 0.00063 1.86256 hco3 1.95905 -0.00032 -0.00168 0.00065 -0.00102 1.95803 CO 2.67698 -0.00001 0.00014 0.00005 0.00018 2.67716 CCl 11.33836 -0.00187 0.00000 0.00000 0.00000 11.33836 Item Value Threshold Converged? Maximum Force 0.000613 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.009794 0.001800 NO RMS Displacement 0.003061 0.001200 NO Predicted change in Energy=-4.688951D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.416694( 1) 3 3 H 1 1.096013( 2) 2 112.063( 8) 4 4 H 1 1.091160( 3) 2 106.717( 9) 3 118.591( 14) 0 5 5 H 1 1.095517( 4) 2 112.187( 10) 3 -122.622( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 6.000000( 6) 6 110.861( 12) 2 -58.804( 17) 0 8 7 H 2 0.962614( 7) 1 107.740( 13) 3 65.319( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.416694 3 1 1.015753 0.000000 -0.411695 4 1 -0.500115 -0.917608 -0.313865 5 1 -0.546865 0.854373 -0.413694 6 -1 -1.000000 0.000000 0.000000 7 17 2.136644 4.795944 2.904079 8 1 0.382841 0.833087 1.709993 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416694 0.000000 3 H 1.096013 2.091592 0.000000 4 H 1.091160 2.021622 1.774663 0.000000 5 H 1.095517 2.092686 1.780935 1.775407 0.000000 6 X 1.000000 1.734077 2.057365 1.091055 1.051869 7 Cl 6.000000 5.456981 5.937325 7.067697 5.809029 8 H 1.940278 0.962614 2.365623 2.817898 2.318373 6 7 8 6 X 0.000000 7 Cl 6.424429 0.000000 8 H 2.351672 4.495097 0.000000 Interatomic angles: O2-C1-H3=112.0632 O2-C1-H4=106.7169 H3-C1-H4=108.4648 O2-C1-H5=112.1866 H3-C1-H5=108.7102 H4-C1-H5=108.5677 O2-C1-X6= 90. H3-C1-X6=157.9368 H4-C1-X6= 62.7204 H5-C1-X6= 60.054 O2-C1-Cl7= 61.0522 H3-C1-Cl7= 81.4762 H4-C1-Cl7=167.0659 H5-C1-Cl7= 74.7614 X6-C1-Cl7=110.8613 C1-O2-H8=107.7395 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 3.065226 0.544581 -0.000046 2 8 2.485774 -0.748190 -0.000756 3 1 2.856452 1.088808 0.928111 4 1 4.144188 0.404961 -0.083578 5 1 2.725318 1.150751 -0.846909 6 17 -2.913690 0.042022 -0.000078 7 1 1.529222 -0.640860 0.010026 ---------------------------------------------------------- Rotational constants (GHZ): 29.5193308 0.9313990 0.9080959 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 68.8649748141 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.994D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.651673060 A.U. after 9 cycles Convg = 0.3541D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34005676 words. Actual scratch disk usage= 33580258 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 = 0.1897309413D-01 E2= -0.6916628622D-01 alpha-beta T2 = 0.1154362686D+00 E2= -0.4525117185D+00 beta-beta T2 = 0.1897309413D-01 E2= -0.6916628622D-01 ANorm= 0.1073956450D+01 E2 = -0.5908442909D+00 EUMP2 = -0.57524251735064D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 1.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000568219 0.000470591 0.001035060 2 8 -0.000198733 0.000485178 -0.000114539 3 1 0.000007644 0.000419589 -0.000007127 4 1 -0.000013383 0.000066038 -0.000157945 5 1 0.000079901 0.000115675 0.000086517 6 17 -0.000659711 -0.001503700 -0.000890651 7 1 0.000216063 -0.000053372 0.000048685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001503700 RMS 0.000519985 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000066( 1) 3 H 1 0.000010( 2) 2 0.000008( 8) 4 H 1 -0.000004( 3) 2 0.000343( 9) 3 0.000086( 14) 0 5 H 1 0.000018( 4) 2 -0.000208( 10) 3 0.000249( 15) 0 X 1 0.000000( 5) 2 0.000024( 11) 3 0.000092( 16) 0 6 Cl 1 -0.001868( 6) 6 0.000067( 12) 2 0.000180( 17) 0 7 H 2 0.000055( 7) 1 0.000061( 13) 3 -0.000379( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001867958 RMS 0.000466675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 8 9 10 11 Trust test= 1.17D+00 RLast= 1.19D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.34765 hoc 0.01619 0.17525 hcoh1 -0.03513 0.00345 0.29763 hcoh2 0.01762 0.01046 -0.12420 0.29461 clcxo -0.01218 -0.00395 0.01261 0.03274 0.03931 hoch -0.03521 -0.00672 0.01133 -0.00123 -0.01070 ch1 0.00279 -0.00003 -0.00051 0.00003 -0.00018 ch2 -0.00024 0.00320 0.00230 0.00308 -0.00158 ch3 0.00424 -0.00061 -0.00203 -0.00171 0.00031 ho 0.01468 0.00644 0.00215 0.00524 0.00238 hco1 -0.12721 -0.00503 -0.05933 0.05226 0.00416 hco2 0.09391 0.02524 0.00788 -0.03478 0.03210 hco3 0.07515 -0.01135 0.05115 -0.04607 -0.03343 CO -0.00804 0.00802 0.00229 0.00043 0.00248 CCl 0.00007 0.00048 0.00010 0.00018 0.00133 hoch ch1 ch2 ch3 ho hoch 0.04032 ch1 -0.00131 0.33986 ch2 -0.00178 0.00010 0.34665 ch3 0.00029 -0.00021 0.00010 0.33954 ho -0.00516 -0.00044 0.00205 -0.00103 0.54066 hco1 0.01595 -0.00075 -0.00032 -0.00106 -0.00535 hco2 -0.03564 0.00217 0.00275 0.00189 0.01425 hco3 -0.00148 -0.00087 -0.00172 -0.00030 -0.00587 CO 0.00417 0.00055 0.00108 0.00066 0.00520 CCl -0.00012 0.00003 0.00007 0.00002 0.00032 hco1 hco2 hco3 CO CCl hco1 0.35537 hco2 0.04528 0.45316 hco3 0.05599 0.05039 0.34795 CO 0.00136 -0.00508 0.00279 0.43608 CCl -0.00005 0.00020 -0.00005 -0.00002 0.00183 Eigenvalues --- 0.01773 0.03951 0.11915 0.16620 0.18516 Eigenvalues --- 0.33872 0.33957 0.34071 0.34780 0.43116 Eigenvalues --- 0.44576 0.47776 0.53459 0.570231000.00000 RFO step: Lambda=-2.41709894D-06. Quartic linear search produced a step of 1.00803. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.93490 0.00007 -0.00134 0.00099 -0.00035 1.93454 hoc 1.88041 0.00006 -0.00009 0.00015 0.00006 1.88047 hcoh1 2.06981 0.00009 0.00185 -0.00063 0.00121 2.07102 hcoh2 -2.14016 0.00025 0.00202 -0.00090 0.00112 -2.13905 clcxo -1.02632 0.00018 -0.00587 0.00856 0.00269 -1.02363 hoch 1.14003 -0.00038 -0.00987 -0.00069 -0.01056 1.12947 ch1 2.07117 0.00001 -0.00001 0.00001 0.00000 2.07117 ch2 2.06199 0.00000 -0.00011 0.00004 -0.00007 2.06192 ch3 2.07023 0.00002 0.00011 -0.00001 0.00009 2.07032 ho 1.81908 0.00005 0.00000 0.00002 0.00002 1.81910 hco1 1.95587 0.00001 0.00031 0.00016 0.00047 1.95634 hco2 1.86256 0.00034 0.00064 -0.00043 0.00021 1.86278 hco3 1.95803 -0.00021 -0.00103 0.00034 -0.00069 1.95734 CO 2.67716 -0.00007 0.00018 -0.00031 -0.00013 2.67703 CCl 11.33836 -0.00187 0.00000 0.00000 0.00000 11.33836 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000174 0.000300 YES Maximum Displacement 0.010564 0.001800 NO RMS Displacement 0.002857 0.001200 NO Predicted change in Energy=-3.065251D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.416625( 1) 3 3 H 1 1.096015( 2) 2 112.090( 8) 4 4 H 1 1.091121( 3) 2 106.729( 9) 3 118.661( 14) 0 5 5 H 1 1.095566( 4) 2 112.147( 10) 3 -122.558( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 6.000000( 6) 6 110.841( 12) 2 -58.650( 17) 0 8 7 H 2 0.962624( 7) 1 107.743( 13) 3 64.714( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.416625 3 1 1.015561 0.000000 -0.412173 4 1 -0.501178 -0.916908 -0.314079 5 1 -0.546089 0.855261 -0.413014 6 -1 -1.000000 0.000000 0.000000 7 17 2.134678 4.788743 2.917377 8 1 0.391617 0.828989 1.709982 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416625 0.000000 3 H 1.096015 2.091857 0.000000 4 H 1.091121 2.021690 1.775060 0.000000 5 H 1.095566 2.092190 1.780511 1.775496 0.000000 6 X 1.000000 1.734020 2.057273 1.090040 1.052657 7 Cl 6.000000 5.453546 5.938888 7.067142 5.809501 8 H 1.940264 0.962624 2.362217 2.818166 2.321011 6 7 8 6 X 0.000000 7 Cl 6.424123 0.000000 8 H 2.355389 4.491739 0.000000 Interatomic angles: O2-C1-H3=112.0902 O2-C1-H4=106.7293 H3-C1-H4=108.5031 O2-C1-H5=112.1472 H3-C1-H5=108.6685 H4-C1-H5=108.575 O2-C1-X6= 90. H3-C1-X6=157.9098 H4-C1-X6= 62.6565 H5-C1-X6= 60.1022 O2-C1-Cl7= 60.9069 H3-C1-Cl7= 81.5579 H4-C1-Cl7=166.9241 H5-C1-Cl7= 74.7864 X6-C1-Cl7=110.8412 C1-O2-H8=107.743 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 3.066115 0.543545 0.000003 2 8 2.483164 -0.747575 -0.001656 3 1 2.858950 1.088127 0.928315 4 1 4.144604 0.401316 -0.084712 5 1 2.726690 1.151047 -0.846163 6 17 -2.912899 0.042154 -0.000173 7 1 1.527040 -0.637777 0.018732 ---------------------------------------------------------- Rotational constants (GHZ): 29.5812566 0.9318893 0.9086192 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 68.8753550587 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.994D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.651678769 A.U. after 8 cycles Convg = 0.9964D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34005676 words. Actual scratch disk usage= 33580258 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 = 0.1897291074D-01 E2= -0.6916620194D-01 alpha-beta T2 = 0.1154347020D+00 E2= -0.4525099877D+00 beta-beta T2 = 0.1897291074D-01 E2= -0.6916620194D-01 ANorm= 0.1073955550D+01 E2 = -0.5908423915D+00 EUMP2 = -0.57524252116082D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000505352 0.000702606 0.001023713 2 8 -0.000051044 0.000367386 -0.000090335 3 1 0.000019637 0.000312953 0.000020993 4 1 0.000012350 0.000047087 -0.000159534 5 1 0.000057591 0.000084998 0.000045445 6 17 -0.000646974 -0.001508440 -0.000898788 7 1 0.000103089 -0.000006591 0.000058507 ------------------------------------------------------------------- Cartesian Forces: Max 0.001508440 RMS 0.000516298 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000032( 1) 3 H 1 0.000010( 2) 2 -0.000056( 8) 4 H 1 0.000001( 3) 2 0.000343( 9) 3 0.000023( 14) 0 5 H 1 0.000021( 4) 2 -0.000119( 10) 3 0.000181( 15) 0 X 1 0.000000( 5) 2 -0.000059( 11) 3 0.000230( 16) 0 6 Cl 1 -0.001871( 6) 6 0.000227( 12) 2 0.000183( 17) 0 7 H 2 0.000054( 7) 1 0.000080( 13) 3 -0.000166( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001871120 RMS 0.000462438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 8 9 10 11 12 Trust test= 1.24D+00 RLast= 1.11D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.34952 hoc 0.01694 0.17422 hcoh1 -0.03732 0.00171 0.29646 hcoh2 0.01659 0.00742 -0.12843 0.28682 clcxo -0.00840 -0.00896 0.00761 0.01938 0.01977 hoch -0.01949 0.00013 0.01263 0.01469 0.00851 ch1 0.00286 -0.00016 -0.00075 -0.00036 -0.00072 ch2 -0.00011 0.00329 0.00234 0.00324 -0.00137 ch3 0.00423 -0.00086 -0.00245 -0.00247 -0.00070 ho 0.01499 0.00589 0.00109 0.00363 -0.00056 hco1 -0.12795 -0.00563 -0.05908 0.05187 0.00082 hco2 0.09575 0.02241 0.00147 -0.04280 0.01497 hco3 0.07524 -0.00909 0.05423 -0.04147 -0.01943 CO -0.00825 0.00852 0.00314 0.00173 0.00482 CCl 0.00008 0.00047 0.00007 0.00015 0.00119 hoch ch1 ch2 ch3 ho hoch 0.02708 ch1 -0.00045 0.33984 ch2 -0.00170 0.00011 0.34665 ch3 0.00189 -0.00024 0.00012 0.33948 ho -0.00030 -0.00051 0.00210 -0.00117 0.54039 hco1 0.01320 -0.00081 -0.00035 -0.00113 -0.00564 hco2 -0.00464 0.00185 0.00301 0.00112 0.01295 hco3 -0.01528 -0.00063 -0.00181 0.00020 -0.00486 CO 0.00068 0.00061 0.00105 0.00078 0.00546 CCl 0.00002 0.00002 0.00007 0.00002 0.00032 hco1 hco2 hco3 CO CCl hco1 0.35560 hco2 0.04404 0.44863 hco3 0.05629 0.05414 0.34579 CO 0.00156 -0.00401 0.00201 0.43588 CCl -0.00006 0.00019 -0.00004 -0.00002 0.00183 Eigenvalues --- 0.01178 0.02417 0.11907 0.16134 0.17671 Eigenvalues --- 0.33189 0.33923 0.34003 0.34723 0.43115 Eigenvalues --- 0.44462 0.47533 0.53449 0.569091000.00000 RFO step: Lambda=-2.70673316D-06. Quartic linear search produced a step of 1.00192. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.93454 0.00023 -0.00035 0.00127 0.00092 1.93546 hoc 1.88047 0.00008 0.00006 0.00114 0.00120 1.88167 hcoh1 2.07102 0.00002 0.00122 -0.00066 0.00056 2.07158 hcoh2 -2.13905 0.00018 0.00112 -0.00078 0.00034 -2.13871 clcxo -1.02363 0.00018 0.00270 0.01200 0.01470 -1.00893 hoch 1.12947 -0.00017 -0.01058 -0.00029 -0.01088 1.11859 ch1 2.07117 0.00001 0.00000 0.00005 0.00005 2.07122 ch2 2.06192 0.00000 -0.00007 0.00007 -0.00001 2.06191 ch3 2.07032 0.00002 0.00009 0.00007 0.00017 2.07048 ho 1.81910 0.00005 0.00002 0.00008 0.00010 1.81919 hco1 1.95634 -0.00006 0.00047 0.00009 0.00056 1.95690 hco2 1.86278 0.00034 0.00022 -0.00009 0.00012 1.86290 hco3 1.95734 -0.00012 -0.00069 0.00034 -0.00035 1.95699 CO 2.67703 -0.00003 -0.00013 -0.00012 -0.00025 2.67678 CCl 11.33836 -0.00187 0.00000 0.00000 0.00000 11.33836 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000144 0.000300 YES Maximum Displacement 0.014699 0.001800 NO RMS Displacement 0.004744 0.001200 NO Predicted change in Energy=-2.627541D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.416491( 1) 3 3 H 1 1.096042( 2) 2 112.122( 8) 4 4 H 1 1.091116( 3) 2 106.736( 9) 3 118.693( 14) 0 5 5 H 1 1.095653( 4) 2 112.127( 10) 3 -122.539( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 6.000000( 6) 6 110.894( 12) 2 -57.807( 17) 0 8 7 H 2 0.962675( 7) 1 107.812( 13) 3 64.091( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.416491 3 1 1.015354 0.000000 -0.412751 4 1 -0.501672 -0.916588 -0.314206 5 1 -0.545921 0.855635 -0.412693 6 -1 -1.000000 0.000000 0.000000 7 17 2.139837 4.743682 2.986400 8 1 0.400476 0.824407 1.710963 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416491 0.000000 3 H 1.096042 2.092145 0.000000 4 H 1.091116 2.021662 1.775166 0.000000 5 H 1.095653 2.091902 1.780362 1.775509 0.000000 6 X 1.000000 1.733911 2.057186 1.089582 1.052908 7 Cl 6.000000 5.435626 5.943165 7.064716 5.820999 8 H 1.940985 0.962675 2.359636 2.818908 2.325200 6 7 8 6 X 0.000000 7 Cl 6.424926 0.000000 8 H 2.359740 4.473570 0.000000 Interatomic angles: O2-C1-H3=112.1222 O2-C1-H4=106.7363 H3-C1-H4=108.511 O2-C1-H5=112.1272 H3-C1-H5=108.6469 H4-C1-H5=108.5702 O2-C1-X6= 90. H3-C1-X6=157.8778 H4-C1-X6= 62.6272 H5-C1-X6= 60.115 O2-C1-Cl7= 60.1499 H3-C1-Cl7= 81.7816 H4-C1-Cl7=166.2781 H5-C1-Cl7= 75.3898 X6-C1-Cl7=110.894 C1-O2-H8=107.8117 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 3.070599 0.538287 0.000009 2 8 2.469409 -0.744293 -0.002213 3 1 2.867843 1.087566 0.926557 4 1 4.147257 0.380771 -0.080792 5 1 2.742702 1.149236 -0.848331 6 17 -2.908915 0.042893 -0.000233 7 1 1.514881 -0.622135 0.024170 ---------------------------------------------------------- Rotational constants (GHZ): 29.9046861 0.9343900 0.9112999 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 68.9236708926 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.990D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.651684013 A.U. after 9 cycles Convg = 0.4153D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34005676 words. Actual scratch disk usage= 33580258 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 = 0.1897310865D-01 E2= -0.6916648005D-01 alpha-beta T2 = 0.1154341575D+00 E2= -0.4525074009D+00 beta-beta T2 = 0.1897310865D-01 E2= -0.6916648005D-01 ANorm= 0.1073955481D+01 E2 = -0.5908403610D+00 EUMP2 = -0.57524252437372D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.89D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000476646 0.000889713 0.001064073 2 8 0.000040481 0.000216366 -0.000074832 3 1 0.000029923 0.000257231 0.000052026 4 1 0.000021581 0.000044844 -0.000147724 5 1 0.000061046 0.000066900 0.000019454 6 17 -0.000643700 -0.001506828 -0.000940580 7 1 0.000014025 0.000031773 0.000027583 ------------------------------------------------------------------- Cartesian Forces: Max 0.001506828 RMS 0.000529117 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000047( 1) 3 H 1 0.000008( 2) 2 -0.000123( 8) 4 H 1 -0.000005( 3) 2 0.000321( 9) 3 0.000005( 14) 0 5 H 1 0.000015( 4) 2 -0.000056( 10) 3 0.000168( 15) 0 X 1 0.000000( 5) 2 -0.000171( 11) 3 0.000323( 16) 0 6 Cl 1 -0.001889( 6) 6 0.000364( 12) 2 0.000072( 17) 0 7 H 2 0.000041( 7) 1 0.000028( 13) 3 0.000002( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001889046 RMS 0.000471074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 8 9 10 11 12 13 Trust test= 1.22D+00 RLast= 1.84D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.34840 hoc 0.01613 0.17370 hcoh1 -0.03826 0.00134 0.29530 hcoh2 0.01595 0.00618 -0.13065 0.28340 clcxo -0.01929 -0.01144 0.00766 0.01223 0.01534 hoch -0.00315 0.00053 0.01205 0.01967 0.00894 ch1 0.00284 -0.00024 -0.00086 -0.00055 -0.00112 ch2 -0.00009 0.00331 0.00245 0.00338 -0.00137 ch3 0.00408 -0.00099 -0.00263 -0.00281 -0.00139 ho 0.01489 0.00560 0.00081 0.00309 -0.00273 hco1 -0.12849 -0.00550 -0.05874 0.05183 0.00371 hco2 0.09556 0.02060 -0.00061 -0.04541 0.00010 hco3 0.07571 -0.00832 0.05501 -0.04018 -0.01440 CO -0.00805 0.00885 0.00353 0.00239 0.00656 CCl 0.00008 0.00046 0.00006 0.00014 0.00115 hoch ch1 ch2 ch3 ho hoch 0.02872 ch1 -0.00020 0.33983 ch2 -0.00188 0.00012 0.34664 ch3 0.00234 -0.00026 0.00013 0.33944 ho 0.00098 -0.00055 0.00212 -0.00124 0.54029 hco1 0.00732 -0.00083 -0.00037 -0.00112 -0.00574 hco2 0.00629 0.00167 0.00307 0.00078 0.01236 hco3 -0.01537 -0.00053 -0.00184 0.00035 -0.00451 CO -0.00094 0.00065 0.00104 0.00085 0.00561 CCl 0.00000 0.00002 0.00007 0.00002 0.00031 hco1 hco2 hco3 CO CCl hco1 0.35614 hco2 0.04355 0.44709 hco3 0.05600 0.05514 0.34569 CO 0.00161 -0.00339 0.00167 0.43576 CCl -0.00006 0.00019 -0.00004 -0.00001 0.00183 Eigenvalues --- 0.00904 0.02511 0.11911 0.15771 0.17472 Eigenvalues --- 0.33043 0.33920 0.34002 0.34719 0.43110 Eigenvalues --- 0.44431 0.47480 0.53445 0.568541000.00000 RFO step: Lambda=-9.31037985D-07. Quartic linear search produced a step of 0.42034. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.93546 0.00036 0.00039 0.00120 0.00159 1.93705 hoc 1.88167 0.00003 0.00050 -0.00008 0.00042 1.88209 hcoh1 2.07158 0.00001 0.00024 0.00034 0.00057 2.07216 hcoh2 -2.13871 0.00017 0.00014 0.00056 0.00070 -2.13801 clcxo -1.00893 0.00007 0.00618 0.00141 0.00759 -1.00134 hoch 1.11859 0.00000 -0.00457 0.00148 -0.00309 1.11550 ch1 2.07122 0.00001 0.00002 0.00002 0.00004 2.07126 ch2 2.06191 -0.00001 0.00000 -0.00002 -0.00002 2.06188 ch3 2.07048 0.00001 0.00007 0.00002 0.00009 2.07058 ho 1.81919 0.00004 0.00004 0.00002 0.00006 1.81925 hco1 1.95690 -0.00012 0.00024 -0.00008 0.00015 1.95705 hco2 1.86290 0.00032 0.00005 0.00052 0.00057 1.86347 hco3 1.95699 -0.00006 -0.00015 -0.00028 -0.00043 1.95656 CO 2.67678 -0.00005 -0.00011 -0.00012 -0.00022 2.67655 CCl 11.33836 -0.00189 0.00000 0.00000 0.00000 11.33836 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000145 0.000300 YES Maximum Displacement 0.007590 0.001800 NO RMS Displacement 0.002180 0.001200 NO Predicted change in Energy=-7.718903D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.416372( 1) 3 3 H 1 1.096061( 2) 2 112.131( 8) 4 4 H 1 1.091102( 3) 2 106.769( 9) 3 118.726( 14) 0 5 5 H 1 1.095702( 4) 2 112.103( 10) 3 -122.499( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 6.000000( 6) 6 110.985( 12) 2 -57.373( 17) 0 8 7 H 2 0.962707( 7) 1 107.836( 13) 3 63.914( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.416372 3 1 1.015309 0.000000 -0.412913 4 1 -0.502104 -0.916131 -0.314802 5 1 -0.545441 0.856204 -0.412277 6 -1 -1.000000 0.000000 0.000000 7 17 2.148730 4.718013 3.020482 8 1 0.402981 0.823081 1.711243 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416372 0.000000 3 H 1.096061 2.092160 0.000000 4 H 1.091102 2.021971 1.775236 0.000000 5 H 1.095702 2.091542 1.780176 1.775543 0.000000 6 X 1.000000 1.733814 2.057175 1.089173 1.053414 7 Cl 6.000000 5.426772 5.944114 7.063612 5.827174 8 H 1.941187 0.962707 2.358908 2.819379 2.325927 6 7 8 6 X 0.000000 7 Cl 6.426310 0.000000 8 H 2.360968 4.464554 0.000000 Interatomic angles: O2-C1-H3=112.1309 O2-C1-H4=106.7692 H3-C1-H4=108.5169 O2-C1-H5=112.1027 H3-C1-H5=108.6252 H4-C1-H5=108.5706 O2-C1-X6= 90. H3-C1-X6=157.8691 H4-C1-X6= 62.6013 H5-C1-X6= 60.1454 O2-C1-Cl7= 59.7739 H3-C1-Cl7= 81.8313 H4-C1-Cl7=165.9966 H5-C1-Cl7= 75.7137 X6-C1-Cl7=110.9849 C1-O2-H8=107.836 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 3.072832 0.535584 0.000010 2 8 2.462637 -0.742605 -0.002140 3 1 2.871054 1.087907 0.924983 4 1 4.148647 0.370966 -0.077621 5 1 2.751193 1.147409 -0.850156 6 17 -2.906934 0.043244 -0.000231 7 1 1.508898 -0.614092 0.023775 ---------------------------------------------------------- Rotational constants (GHZ): 30.0732098 0.9356289 0.9126333 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 68.9486855689 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.989D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.651687573 A.U. after 8 cycles Convg = 0.6513D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34005676 words. Actual scratch disk usage= 33580258 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 = 0.1897296779D-01 E2= -0.6916654331D-01 alpha-beta T2 = 0.1154323026D+00 E2= -0.4525048244D+00 beta-beta T2 = 0.1897296779D-01 E2= -0.6916654331D-01 ANorm= 0.1073954486D+01 E2 = -0.5908379111D+00 EUMP2 = -0.57524252548438D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000500945 0.001069196 0.001038234 2 8 0.000047372 0.000127559 -0.000037979 3 1 0.000033994 0.000216907 0.000060400 4 1 0.000019639 0.000032235 -0.000103019 5 1 0.000047983 0.000037668 -0.000018799 6 17 -0.000648654 -0.001503063 -0.000961948 7 1 -0.000001280 0.000019497 0.000023112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001503063 RMS 0.000541874 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000015( 1) 3 H 1 0.000009( 2) 2 -0.000142( 8) 4 H 1 -0.000006( 3) 2 0.000226( 9) 3 -0.000003( 14) 0 5 H 1 0.000013( 4) 2 0.000031( 10) 3 0.000116( 15) 0 X 1 0.000000( 5) 2 -0.000204( 11) 3 0.000320( 16) 0 6 Cl 1 -0.001898( 6) 6 0.000379( 12) 2 0.000003( 17) 0 7 H 2 0.000023( 7) 1 0.000031( 13) 3 0.000017( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001898466 RMS 0.000470218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Trust test= 1.44D+00 RLast= 8.44D-03 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.33599 hoc 0.01503 0.17344 hcoh1 -0.04026 0.00074 0.29444 hcoh2 0.01213 0.00503 -0.13282 0.27955 clcxo -0.04168 -0.01312 0.00778 0.00505 0.01592 hoch 0.01860 0.00174 0.01079 0.02486 0.00609 ch1 0.00270 -0.00031 -0.00101 -0.00077 -0.00163 ch2 0.00010 0.00338 0.00256 0.00356 -0.00099 ch3 0.00364 -0.00110 -0.00284 -0.00319 -0.00214 ho 0.01462 0.00549 0.00051 0.00265 -0.00422 hco1 -0.12715 -0.00530 -0.05789 0.05243 0.01233 hco2 0.09045 0.01944 -0.00306 -0.04905 -0.01361 hco3 0.07707 -0.00794 0.05530 -0.03901 -0.01618 CO -0.00718 0.00905 0.00380 0.00297 0.00767 CCl 0.00009 0.00046 0.00006 0.00013 0.00115 hoch ch1 ch2 ch3 ho hoch 0.03224 ch1 0.00022 0.33981 ch2 -0.00218 0.00012 0.34664 ch3 0.00293 -0.00029 0.00015 0.33940 ho 0.00219 -0.00057 0.00215 -0.00128 0.54028 hco1 -0.00122 -0.00084 -0.00041 -0.00105 -0.00588 hco2 0.01831 0.00150 0.00323 0.00040 0.01199 hco3 -0.01269 -0.00043 -0.00188 0.00047 -0.00419 CO -0.00169 0.00069 0.00102 0.00091 0.00571 CCl -0.00001 0.00002 0.00007 0.00001 0.00031 hco1 hco2 hco3 CO CCl hco1 0.35692 hco2 0.04367 0.44387 hco3 0.05504 0.05667 0.34596 CO 0.00146 -0.00273 0.00152 0.43566 CCl -0.00006 0.00018 -0.00004 -0.00001 0.00183 Eigenvalues --- 0.00651 0.02510 0.11833 0.15396 0.17370 Eigenvalues --- 0.32987 0.33919 0.34001 0.34718 0.42991 Eigenvalues --- 0.44225 0.47452 0.53393 0.565681000.00000 RFO step: Lambda=-5.98475942D-07. Quartic linear search produced a step of 1.09872. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.93705 0.00038 0.00174 0.00058 0.00232 1.93937 hoc 1.88209 0.00003 0.00047 -0.00017 0.00030 1.88239 hcoh1 2.07216 0.00000 0.00063 0.00016 0.00079 2.07295 hcoh2 -2.13801 0.00012 0.00077 0.00029 0.00106 -2.13695 clcxo -1.00134 0.00000 0.00834 -0.00366 0.00468 -0.99666 hoch 1.11550 0.00002 -0.00340 0.00115 -0.00224 1.11326 ch1 2.07126 0.00001 0.00004 0.00000 0.00005 2.07130 ch2 2.06188 -0.00001 -0.00003 -0.00003 -0.00006 2.06183 ch3 2.07058 0.00001 0.00010 -0.00001 0.00010 2.07067 ho 1.81925 0.00002 0.00007 -0.00005 0.00002 1.81928 hco1 1.95705 -0.00014 0.00017 -0.00017 0.00000 1.95705 hco2 1.86347 0.00023 0.00063 0.00004 0.00067 1.86414 hco3 1.95656 0.00003 -0.00047 0.00013 -0.00034 1.95622 CO 2.67655 -0.00001 -0.00025 0.00013 -0.00012 2.67644 CCl 11.33836 -0.00190 0.00000 0.00000 0.00000 11.33836 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.004676 0.001800 NO RMS Displacement 0.001521 0.001200 NO Predicted change in Energy=-7.163262D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.416309( 1) 3 3 H 1 1.096085( 2) 2 112.131( 8) 4 4 H 1 1.091073( 3) 2 106.807( 9) 3 118.771( 14) 0 5 5 H 1 1.095752( 4) 2 112.083( 10) 3 -122.438( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 6.000000( 6) 6 111.118( 12) 2 -57.105( 17) 0 8 7 H 2 0.962719( 7) 1 107.853( 13) 3 63.785( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.416309 3 1 1.015332 0.000000 -0.412921 4 1 -0.502713 -0.915525 -0.315491 5 1 -0.544634 0.856938 -0.411952 6 -1 -1.000000 0.000000 0.000000 7 17 2.161723 4.699639 3.039794 8 1 0.404793 0.822106 1.711458 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416309 0.000000 3 H 1.096085 2.092123 0.000000 4 H 1.091073 2.022384 1.775426 0.000000 5 H 1.095752 2.091293 1.779841 1.775581 0.000000 6 X 1.000000 1.733762 2.057198 1.088584 1.054233 7 Cl 6.000000 5.421748 5.943237 7.063089 5.831403 8 H 1.941341 0.962719 2.358305 2.819832 2.326262 6 7 8 6 X 0.000000 7 Cl 6.428331 0.000000 8 H 2.361861 4.459433 0.000000 Interatomic angles: O2-C1-H3=112.1309 O2-C1-H4=106.8075 H3-C1-H4=108.5343 O2-C1-H5=112.0833 H3-C1-H5=108.5898 H4-C1-H5=108.5725 O2-C1-X6= 90. H3-C1-X6=157.8691 H4-C1-X6= 62.5644 H5-C1-X6= 60.1956 O2-C1-Cl7= 59.5602 H3-C1-Cl7= 81.7853 H4-C1-Cl7=165.8707 H5-C1-Cl7= 75.9355 X6-C1-Cl7=111.1178 C1-O2-H8=107.8532 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 3.074118 0.534014 0.000019 2 8 2.458812 -0.741652 -0.001987 3 1 2.871432 1.088772 0.923364 4 1 4.149550 0.365681 -0.074480 5 1 2.756785 1.145786 -0.851866 6 17 -2.905793 0.043439 -0.000221 7 1 1.505512 -0.609565 0.022520 ---------------------------------------------------------- Rotational constants (GHZ): 30.1700318 0.9363387 0.9133955 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 68.9628466583 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.989D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.651691262 A.U. after 8 cycles Convg = 0.5942D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34005676 words. Actual scratch disk usage= 33580258 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 = 0.1897279568D-01 E2= -0.6916634369D-01 alpha-beta T2 = 0.1154308395D+00 E2= -0.4525024604D+00 beta-beta T2 = 0.1897279568D-01 E2= -0.6916634369D-01 ANorm= 0.1073953645D+01 E2 = -0.5908351477D+00 EUMP2 = -0.57524252640968D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.90D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000559665 0.001284188 0.001011110 2 8 0.000022412 0.000034215 -0.000023303 3 1 0.000029858 0.000154434 0.000065227 4 1 0.000023181 0.000009242 -0.000053285 5 1 0.000019867 0.000002712 -0.000037403 6 17 -0.000655498 -0.001499223 -0.000974214 7 1 0.000000513 0.000014432 0.000011868 ------------------------------------------------------------------- Cartesian Forces: Max 0.001499223 RMS 0.000562646 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000011( 1) 3 H 1 0.000003( 2) 2 -0.000148( 8) 4 H 1 -0.000003( 3) 2 0.000117( 9) 3 -0.000031( 14) 0 5 H 1 0.000006( 4) 2 0.000078( 10) 3 0.000035( 15) 0 X 1 0.000000( 5) 2 -0.000214( 11) 3 0.000303( 16) 0 6 Cl 1 -0.001904( 6) 6 0.000371( 12) 2 -0.000040( 17) 0 7 H 2 0.000016( 7) 1 0.000013( 13) 3 0.000010( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001904037 RMS 0.000468259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Trust test= 1.29D+00 RLast= 5.89D-03 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.28344 hoc 0.01309 0.17328 hcoh1 -0.04624 0.00013 0.29507 hcoh2 -0.00258 0.00402 -0.13431 0.27459 clcxo -0.07416 -0.01475 0.01230 0.00173 0.02887 hoch 0.04988 0.00303 0.00605 0.02747 -0.00495 ch1 0.00211 -0.00035 -0.00117 -0.00105 -0.00206 ch2 0.00100 0.00345 0.00265 0.00385 -0.00073 ch3 0.00229 -0.00119 -0.00306 -0.00369 -0.00277 ho 0.01379 0.00545 -0.00008 0.00199 -0.00624 hco1 -0.11692 -0.00502 -0.05446 0.05669 0.02788 hco2 0.07173 0.01863 -0.00668 -0.05581 -0.02694 hco3 0.07732 -0.00773 0.05371 -0.03963 -0.02440 CO -0.00530 0.00921 0.00419 0.00374 0.00870 CCl 0.00008 0.00045 0.00004 0.00011 0.00111 hoch ch1 ch2 ch3 ho hoch 0.04136 ch1 0.00059 0.33980 ch2 -0.00239 0.00014 0.34662 ch3 0.00349 -0.00031 0.00018 0.33936 ho 0.00402 -0.00059 0.00220 -0.00132 0.54035 hco1 -0.01595 -0.00076 -0.00068 -0.00074 -0.00620 hco2 0.03101 0.00124 0.00361 -0.00017 0.01170 hco3 -0.00482 -0.00037 -0.00182 0.00047 -0.00370 CO -0.00268 0.00073 0.00098 0.00098 0.00579 CCl 0.00002 0.00002 0.00007 0.00001 0.00031 hco1 hco2 hco3 CO CCl hco1 0.35745 hco2 0.04638 0.43693 hco3 0.05278 0.05790 0.34772 CO 0.00113 -0.00193 0.00143 0.43556 CCl -0.00006 0.00017 -0.00003 -0.00001 0.00183 Eigenvalues --- 0.00418 0.02421 0.11440 0.15014 0.17314 Eigenvalues --- 0.32974 0.33916 0.34001 0.34714 0.41883 Eigenvalues --- 0.43800 0.47431 0.53089 0.556241000.00000 RFO step: Lambda=-7.11547115D-07. Quartic linear search produced a step of 1.76656. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.93937 0.00037 0.00410 0.00049 0.00459 1.94396 hoc 1.88239 0.00001 0.00053 -0.00032 0.00021 1.88260 hcoh1 2.07295 -0.00003 0.00140 -0.00041 0.00098 2.07393 hcoh2 -2.13695 0.00003 0.00187 -0.00066 0.00121 -2.13574 clcxo -0.99666 -0.00004 0.00826 -0.00308 0.00518 -0.99149 hoch 1.11326 0.00001 -0.00396 -0.00001 -0.00398 1.10928 ch1 2.07130 0.00000 0.00008 -0.00004 0.00004 2.07134 ch2 2.06183 0.00000 -0.00010 0.00002 -0.00008 2.06175 ch3 2.07067 0.00001 0.00017 -0.00006 0.00011 2.07078 ho 1.81928 0.00002 0.00004 -0.00002 0.00002 1.81929 hco1 1.95705 -0.00015 0.00000 0.00003 0.00003 1.95709 hco2 1.86414 0.00012 0.00118 -0.00055 0.00063 1.86477 hco3 1.95622 0.00008 -0.00060 0.00020 -0.00039 1.95583 CO 2.67644 -0.00001 -0.00021 0.00007 -0.00014 2.67629 CCl 11.33836 -0.00190 0.00000 0.00000 0.00000 11.33836 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.005176 0.001800 NO RMS Displacement 0.002110 0.001200 NO Predicted change in Energy=-9.936018D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.416233( 1) 3 3 H 1 1.096104( 2) 2 112.133( 8) 4 4 H 1 1.091032( 3) 2 106.844( 9) 3 118.828( 14) 0 5 5 H 1 1.095812( 4) 2 112.061( 10) 3 -122.369( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 6.000000( 6) 6 111.381( 12) 2 -56.808( 17) 0 8 7 H 2 0.962728( 7) 1 107.865( 13) 3 63.557( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.416233 3 1 1.015335 0.000000 -0.412962 4 1 -0.503499 -0.914821 -0.316137 5 1 -0.543713 0.857781 -0.411575 6 -1 -1.000000 0.000000 0.000000 7 17 2.187401 4.675487 3.058611 8 1 0.408035 0.820441 1.711579 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416233 0.000000 3 H 1.096104 2.092095 0.000000 4 H 1.091032 2.022749 1.775706 0.000000 5 H 1.095812 2.091003 1.779444 1.775624 0.000000 6 X 1.000000 1.733700 2.057210 1.087820 1.055168 7 Cl 6.000000 5.416854 5.940180 7.062677 5.837469 8 H 1.941422 0.962728 2.357035 2.820223 2.327015 6 7 8 6 X 0.000000 7 Cl 6.432325 0.000000 8 H 2.363300 4.454438 0.000000 Interatomic angles: O2-C1-H3=112.1328 O2-C1-H4=106.8435 H3-C1-H4=108.561 O2-C1-H5=112.0607 H3-C1-H5=108.5485 H4-C1-H5=108.575 O2-C1-X6= 90. H3-C1-X6=157.8672 H4-C1-X6= 62.5168 H5-C1-X6= 60.2529 O2-C1-Cl7= 59.3516 H3-C1-Cl7= 81.6253 H4-C1-Cl7=165.7769 H5-C1-Cl7= 76.2534 X6-C1-Cl7=111.3809 C1-O2-H8=107.8653 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 3.075375 0.532466 0.000039 2 8 2.455092 -0.740705 -0.001751 3 1 2.869519 1.090830 0.920526 4 1 4.150559 0.360398 -0.068683 5 1 2.764230 1.143079 -0.855031 6 17 -2.904678 0.043622 -0.000204 7 1 1.502229 -0.605038 0.020435 ---------------------------------------------------------- Rotational constants (GHZ): 30.2664928 0.9370316 0.9141406 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 68.9770636857 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.988D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.651695239 A.U. after 8 cycles Convg = 0.8873D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34005676 words. Actual scratch disk usage= 33580258 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 = 0.1897258388D-01 E2= -0.6916618679D-01 alpha-beta T2 = 0.1154290496D+00 E2= -0.4525000400D+00 beta-beta T2 = 0.1897258388D-01 E2= -0.6916618679D-01 ANorm= 0.1073952614D+01 E2 = -0.5908324136D+00 EUMP2 = -0.57524252765261D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000611865 0.001518840 0.000980133 2 8 0.000007216 -0.000056474 -0.000003248 3 1 0.000025142 0.000074535 0.000071381 4 1 0.000031904 -0.000019162 -0.000014539 5 1 -0.000012092 -0.000034875 -0.000059069 6 17 -0.000667435 -0.001492994 -0.000986361 7 1 0.000003401 0.000010131 0.000011703 ------------------------------------------------------------------- Cartesian Forces: Max 0.001518840 RMS 0.000590018 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000008( 1) 3 H 1 -0.000004( 2) 2 -0.000157( 8) 4 H 1 0.000006( 3) 2 0.000028( 9) 3 -0.000073( 14) 0 5 H 1 0.000001( 4) 2 0.000131( 10) 3 -0.000055( 15) 0 X 1 0.000000( 5) 2 -0.000219( 11) 3 0.000274( 16) 0 6 Cl 1 -0.001910( 6) 6 0.000350( 12) 2 -0.000085( 17) 0 7 H 2 0.000014( 7) 1 0.000014( 13) 3 0.000003( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001909552 RMS 0.000468506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Trust test= 1.25D+00 RLast= 8.17D-03 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.19318 hoc 0.01357 0.17352 hcoh1 -0.04640 -0.00091 0.29772 hcoh2 -0.01430 0.00360 -0.13285 0.27379 clcxo -0.07207 -0.01626 0.01893 0.00933 0.03986 hoch 0.07198 0.00567 -0.00329 0.02232 -0.01761 ch1 0.00181 -0.00031 -0.00124 -0.00113 -0.00180 ch2 0.00183 0.00348 0.00249 0.00386 -0.00135 ch3 0.00106 -0.00118 -0.00312 -0.00389 -0.00251 ho 0.01257 0.00570 -0.00088 0.00138 -0.00727 hco1 -0.09480 -0.00641 -0.05042 0.06195 0.03467 hco2 0.04897 0.01961 -0.00824 -0.05973 -0.02375 hco3 0.06898 -0.00673 0.05027 -0.04268 -0.03260 CO -0.00415 0.00916 0.00431 0.00394 0.00792 CCl 0.00004 0.00045 0.00002 0.00009 0.00106 hoch ch1 ch2 ch3 ho hoch 0.05517 ch1 0.00060 0.33980 ch2 -0.00190 0.00015 0.34662 ch3 0.00369 -0.00031 0.00019 0.33934 ho 0.00637 -0.00057 0.00225 -0.00133 0.54056 hco1 -0.03284 -0.00078 -0.00112 -0.00048 -0.00700 hco2 0.03729 0.00121 0.00390 -0.00042 0.01186 hco3 0.00865 -0.00032 -0.00154 0.00038 -0.00289 CO -0.00267 0.00073 0.00098 0.00099 0.00579 CCl 0.00006 0.00002 0.00007 0.00001 0.00031 hco1 hco2 hco3 CO CCl hco1 0.35749 hco2 0.04981 0.43200 hco3 0.05013 0.05772 0.35091 CO 0.00100 -0.00176 0.00142 0.43557 CCl -0.00006 0.00016 -0.00003 -0.00001 0.00183 Eigenvalues --- 0.00482 0.02166 0.10457 0.14900 0.17285 Eigenvalues --- 0.32733 0.33909 0.33999 0.34688 0.38710 Eigenvalues --- 0.43656 0.47367 0.52343 0.548581000.00000 RFO step: Lambda=-1.29188088D-06. Quartic linear search produced a step of 1.84869. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.94396 0.00035 0.00849 0.00112 0.00961 1.95358 hoc 1.88260 0.00001 0.00039 -0.00010 0.00029 1.88290 hcoh1 2.07393 -0.00007 0.00182 -0.00067 0.00115 2.07508 hcoh2 -2.13574 -0.00006 0.00224 -0.00093 0.00130 -2.13444 clcxo -0.99149 -0.00009 0.00957 -0.00268 0.00689 -0.98460 hoch 1.10928 0.00000 -0.00735 -0.00180 -0.00915 1.10013 ch1 2.07134 0.00000 0.00007 -0.00007 0.00000 2.07133 ch2 2.06175 0.00001 -0.00014 0.00006 -0.00008 2.06167 ch3 2.07078 0.00000 0.00021 -0.00005 0.00016 2.07094 ho 1.81929 0.00001 0.00003 -0.00001 0.00002 1.81931 hco1 1.95709 -0.00016 0.00006 0.00002 0.00008 1.95717 hco2 1.86477 0.00003 0.00116 -0.00061 0.00055 1.86532 hco3 1.95583 0.00013 -0.00073 0.00031 -0.00042 1.95541 CO 2.67629 0.00001 -0.00026 0.00017 -0.00010 2.67620 CCl 11.33836 -0.00191 0.00000 0.00000 0.00000 11.33836 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.009611 0.001800 NO RMS Displacement 0.003892 0.001200 NO Predicted change in Energy=-1.557454D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.416182( 1) 3 3 H 1 1.096103( 2) 2 112.137( 8) 4 4 H 1 1.090988( 3) 2 106.875( 9) 3 118.894( 14) 0 5 5 H 1 1.095896( 4) 2 112.037( 10) 3 -122.294( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 6.000000( 6) 6 111.932( 12) 2 -56.413( 17) 0 8 7 H 2 0.962739( 7) 1 107.882( 13) 3 63.033( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.416182 3 1 1.015301 0.000000 -0.413045 4 1 -0.504448 -0.914051 -0.316697 5 1 -0.542728 0.858702 -0.411178 6 -1 -1.000000 0.000000 0.000000 7 17 2.240999 4.636583 3.078965 8 1 0.415493 0.816605 1.711800 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416182 0.000000 3 H 1.096103 2.092106 0.000000 4 H 1.090988 2.023074 1.776066 0.000000 5 H 1.095896 2.090733 1.778996 1.775682 0.000000 6 X 1.000000 1.733658 2.057193 1.086903 1.056188 7 Cl 6.000000 5.411545 5.932484 7.062403 5.848300 8 H 1.941581 0.962739 2.354056 2.820684 2.329590 6 7 8 6 X 0.000000 7 Cl 6.440652 0.000000 8 H 2.366584 4.449027 0.000000 Interatomic angles: O2-C1-H3=112.1375 O2-C1-H4=106.875 H3-C1-H4=108.5967 O2-C1-H5=112.0365 H3-C1-H5=108.5023 H4-C1-H5=108.5772 O2-C1-X6= 90. H3-C1-X6=157.8625 H4-C1-X6= 62.4594 H5-C1-X6= 60.3147 O2-C1-Cl7= 59.1254 H3-C1-Cl7= 81.2229 H4-C1-Cl7=165.7189 H5-C1-Cl7= 76.8206 X6-C1-Cl7=111.9316 C1-O2-H8=107.8821 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 3.076736 0.530802 0.000070 2 8 2.451059 -0.739669 -0.001456 3 1 2.862909 1.095425 0.914905 4 1 4.151875 0.354408 -0.056626 5 1 2.776637 1.137965 -0.861489 6 17 -2.903469 0.043819 -0.000180 7 1 1.498666 -0.600183 0.017501 ---------------------------------------------------------- Rotational constants (GHZ): 30.3712380 0.9377833 0.9149485 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 68.9919961900 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.987D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.651699598 A.U. after 9 cycles Convg = 0.2217D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34005676 words. Actual scratch disk usage= 33580258 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 = 0.1897246561D-01 E2= -0.6916599934D-01 alpha-beta T2 = 0.1154279658D+00 E2= -0.4524980887D+00 beta-beta T2 = 0.1897246561D-01 E2= -0.6916599934D-01 ANorm= 0.1073951999D+01 E2 = -0.5908300873D+00 EUMP2 = -0.57524252968487D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.78D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000656491 0.001774319 0.000973124 2 8 0.000010351 -0.000161551 0.000004014 3 1 0.000022739 -0.000025553 0.000078048 4 1 0.000046421 -0.000046591 0.000016831 5 1 -0.000040812 -0.000072872 -0.000077491 6 17 -0.000689207 -0.001481890 -0.000999465 7 1 -0.000005983 0.000014137 0.000004938 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774319 RMS 0.000626685 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000009( 1) 3 H 1 -0.000008( 2) 2 -0.000167( 8) 4 H 1 0.000013( 3) 2 -0.000044( 9) 3 -0.000125( 14) 0 5 H 1 -0.000008( 4) 2 0.000180( 10) 3 -0.000141( 15) 0 X 1 0.000000( 5) 2 -0.000223( 11) 3 0.000237( 16) 0 6 Cl 1 -0.001915( 6) 6 0.000320( 12) 2 -0.000135( 17) 0 7 H 2 0.000011( 7) 1 0.000003( 13) 3 0.000020( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001915455 RMS 0.000471055 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 11 12 13 14 15 16 17 Trust test= 1.30D+00 RLast= 1.51D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.11858 hoc 0.01316 0.17392 hcoh1 -0.03773 -0.00161 0.29963 hcoh2 -0.01367 0.00346 -0.13070 0.27561 clcxo -0.04358 -0.01567 0.01853 0.01511 0.03197 hoch 0.07145 0.00732 -0.01056 0.01423 -0.01668 ch1 0.00193 -0.00026 -0.00126 -0.00111 -0.00141 ch2 0.00142 0.00349 0.00237 0.00373 -0.00164 ch3 0.00074 -0.00112 -0.00308 -0.00382 -0.00192 ho 0.00972 0.00592 -0.00098 0.00118 -0.00581 hco1 -0.07087 -0.00767 -0.04898 0.06453 0.02665 hco2 0.03484 0.02054 -0.00736 -0.05991 -0.01214 hco3 0.05392 -0.00579 0.04800 -0.04528 -0.03056 CO -0.00411 0.00902 0.00446 0.00397 0.00701 CCl -0.00002 0.00045 0.00001 0.00007 0.00105 hoch ch1 ch2 ch3 ho hoch 0.06192 ch1 0.00034 0.33980 ch2 -0.00129 0.00014 0.34663 ch3 0.00342 -0.00030 0.00018 0.33935 ho 0.00709 -0.00055 0.00225 -0.00132 0.54055 hco1 -0.04149 -0.00089 -0.00119 -0.00044 -0.00690 hco2 0.03476 0.00129 0.00382 -0.00036 0.01165 hco3 0.01877 -0.00025 -0.00143 0.00032 -0.00276 CO -0.00260 0.00071 0.00098 0.00098 0.00573 CCl 0.00011 0.00002 0.00007 0.00001 0.00031 hco1 hco2 hco3 CO CCl hco1 0.35634 hco2 0.05236 0.43014 hco3 0.04908 0.05659 0.35316 CO 0.00133 -0.00198 0.00118 0.43561 CCl -0.00006 0.00015 -0.00002 0.00000 0.00183 Eigenvalues --- 0.00410 0.01815 0.09159 0.14891 0.17280 Eigenvalues --- 0.31331 0.33896 0.33994 0.34604 0.35795 Eigenvalues --- 0.43624 0.47293 0.51741 0.544921000.00000 RFO step: Lambda=-1.90380443D-06. Quartic linear search produced a step of 1.48521. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.95358 0.00032 0.01427 0.00102 0.01529 1.96887 hoc 1.88290 0.00000 0.00044 -0.00048 -0.00004 1.88285 hcoh1 2.07508 -0.00012 0.00171 -0.00077 0.00094 2.07602 hcoh2 -2.13444 -0.00014 0.00194 -0.00105 0.00089 -2.13355 clcxo -0.98460 -0.00013 0.01023 -0.00522 0.00500 -0.97960 hoch 1.10013 0.00002 -0.01359 -0.00131 -0.01490 1.08523 ch1 2.07133 -0.00001 0.00000 -0.00008 -0.00008 2.07126 ch2 2.06167 0.00001 -0.00012 0.00006 -0.00006 2.06161 ch3 2.07094 -0.00001 0.00024 -0.00010 0.00013 2.07108 ho 1.81931 0.00001 0.00003 -0.00002 0.00001 1.81932 hco1 1.95717 -0.00017 0.00012 0.00006 0.00018 1.95735 hco2 1.86532 -0.00004 0.00081 -0.00065 0.00017 1.86549 hco3 1.95541 0.00018 -0.00063 0.00023 -0.00039 1.95501 CO 2.67620 0.00001 -0.00014 0.00013 -0.00001 2.67618 CCl 11.33836 -0.00192 0.00000 0.00000 0.00000 11.33836 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.015291 0.001800 NO RMS Displacement 0.005673 0.001200 NO Predicted change in Energy=-2.079508D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.416176( 1) 3 3 H 1 1.096062( 2) 2 112.148( 8) 4 4 H 1 1.090956( 3) 2 106.884( 9) 3 118.947( 14) 0 5 5 H 1 1.095968( 4) 2 112.014( 10) 3 -122.243( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 6.000000( 6) 6 112.808( 12) 2 -56.127( 17) 0 8 7 H 2 0.962743( 7) 1 107.880( 13) 3 62.179( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.416176 3 1 1.015187 0.000000 -0.413215 4 1 -0.505266 -0.913505 -0.316860 5 1 -0.542088 0.859376 -0.410804 6 -1 -1.000000 0.000000 0.000000 7 17 2.325838 4.592127 3.082669 8 1 0.427620 0.810339 1.711755 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416176 0.000000 3 H 1.096062 2.092194 0.000000 4 H 1.090956 2.023165 1.776388 0.000000 5 H 1.095968 2.090512 1.778662 1.775749 0.000000 6 X 1.000000 1.733653 2.057116 1.086118 1.056868 7 Cl 6.000000 5.410578 5.918331 7.062855 5.861977 8 H 1.941549 0.962743 2.348910 2.820849 2.334093 6 7 8 6 X 0.000000 7 Cl 6.453811 0.000000 8 H 2.371677 4.447984 0.000000 Interatomic angles: O2-C1-H3=112.1479 O2-C1-H4=106.8845 H3-C1-H4=108.6309 O2-C1-H5=112.0139 H3-C1-H5=108.4703 H4-C1-H5=108.5805 O2-C1-X6= 90. H3-C1-X6=157.8521 H4-C1-X6= 62.41 H5-C1-X6= 60.3553 O2-C1-Cl7= 59.0842 H3-C1-Cl7= 80.4828 H4-C1-Cl7=165.8407 H5-C1-Cl7= 77.5364 X6-C1-Cl7=112.8077 C1-O2-H8=107.8796 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 3.077002 0.530489 0.000106 2 8 2.450341 -0.739491 -0.001184 3 1 2.848542 1.103082 0.906360 4 1 4.152751 0.353045 -0.038117 5 1 2.790889 1.130648 -0.871154 6 17 -2.903231 0.043847 -0.000153 7 1 1.498003 -0.599188 0.014342 ---------------------------------------------------------- Rotational constants (GHZ): 30.3908010 0.9379278 0.9151015 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 68.9949660238 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.988D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.651702816 A.U. after 8 cycles Convg = 0.9046D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34005676 words. Actual scratch disk usage= 33580258 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 = 0.1897242325D-01 E2= -0.6916590840D-01 alpha-beta T2 = 0.1154277396D+00 E2= -0.4524978107D+00 beta-beta T2 = 0.1897242325D-01 E2= -0.6916590840D-01 ANorm= 0.1073951855D+01 E2 = -0.5908296275D+00 EUMP2 = -0.57524253244357D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.99D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000651146 0.001927364 0.000980206 2 8 0.000070252 -0.000224650 0.000001723 3 1 0.000026976 -0.000114183 0.000088021 4 1 0.000060636 -0.000060063 0.000015559 5 1 -0.000052293 -0.000090211 -0.000095886 6 17 -0.000720013 -0.001467051 -0.001002030 7 1 -0.000036705 0.000028794 0.000012406 ------------------------------------------------------------------- Cartesian Forces: Max 0.001927364 RMS 0.000650315 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000014( 1) 3 H 1 -0.000008( 2) 2 -0.000190( 8) 4 H 1 0.000018( 3) 2 -0.000045( 9) 3 -0.000162( 14) 0 5 H 1 -0.000009( 4) 2 0.000222( 10) 3 -0.000177( 15) 0 X 1 0.000000( 5) 2 -0.000210( 11) 3 0.000200( 16) 0 6 Cl 1 -0.001917( 6) 6 0.000283( 12) 2 -0.000149( 17) 0 7 H 2 0.000012( 7) 1 0.000017( 13) 3 0.000079( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001916741 RMS 0.000472134 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 12 13 14 15 16 17 18 Trust test= 1.33D+00 RLast= 2.20D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.07796 hoc 0.01276 0.17432 hcoh1 -0.02741 -0.00221 0.29943 hcoh2 -0.00678 0.00326 -0.13036 0.27626 clcxo -0.02437 -0.01509 0.01555 0.01597 0.02526 hoch 0.06210 0.00835 -0.01302 0.00939 -0.01186 ch1 0.00216 -0.00023 -0.00129 -0.00112 -0.00121 ch2 0.00071 0.00351 0.00235 0.00367 -0.00165 ch3 0.00087 -0.00108 -0.00307 -0.00376 -0.00161 ho 0.00798 0.00610 -0.00085 0.00128 -0.00464 hco1 -0.05414 -0.00893 -0.04975 0.06429 0.01893 hco2 0.02998 0.02124 -0.00648 -0.05928 -0.00545 hco3 0.03973 -0.00481 0.04807 -0.04557 -0.02601 CO -0.00424 0.00893 0.00449 0.00395 0.00637 CCl -0.00008 0.00045 0.00000 0.00006 0.00105 hoch ch1 ch2 ch3 ho hoch 0.06051 ch1 0.00010 0.33980 ch2 -0.00084 0.00015 0.34664 ch3 0.00313 -0.00030 0.00018 0.33936 ho 0.00688 -0.00054 0.00224 -0.00130 0.54055 hco1 -0.04265 -0.00098 -0.00115 -0.00052 -0.00682 hco2 0.03038 0.00132 0.00376 -0.00026 0.01163 hco3 0.02254 -0.00018 -0.00142 0.00035 -0.00279 CO -0.00210 0.00071 0.00098 0.00097 0.00570 CCl 0.00015 0.00002 0.00007 0.00001 0.00031 hco1 hco2 hco3 CO CCl hco1 0.35529 hco2 0.05307 0.42992 hco3 0.04947 0.05603 0.35335 CO 0.00150 -0.00207 0.00107 0.43562 CCl -0.00006 0.00015 -0.00002 0.00000 0.00183 Eigenvalues --- 0.00314 0.01589 0.08082 0.14782 0.17265 Eigenvalues --- 0.29160 0.33888 0.33990 0.34488 0.35166 Eigenvalues --- 0.43612 0.47233 0.51468 0.543911000.00000 RFO step: Lambda=-1.57723582D-06. Quartic linear search produced a step of 1.22311. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.96887 0.00028 0.01870 -0.00134 0.01737 1.98623 hoc 1.88285 0.00002 -0.00005 -0.00020 -0.00025 1.88260 hcoh1 2.07602 -0.00016 0.00115 -0.00106 0.00009 2.07611 hcoh2 -2.13355 -0.00018 0.00108 -0.00114 -0.00006 -2.13361 clcxo -0.97960 -0.00015 0.00612 -0.00482 0.00130 -0.97830 hoch 1.08523 0.00008 -0.01822 0.00287 -0.01536 1.06987 ch1 2.07126 -0.00001 -0.00010 -0.00004 -0.00013 2.07112 ch2 2.06161 0.00002 -0.00007 0.00008 0.00001 2.06162 ch3 2.07108 -0.00001 0.00017 -0.00010 0.00006 2.07114 ho 1.81932 0.00001 0.00001 -0.00002 -0.00001 1.81931 hco1 1.95735 -0.00019 0.00022 -0.00016 0.00007 1.95742 hco2 1.86549 -0.00004 0.00020 -0.00048 -0.00028 1.86521 hco3 1.95501 0.00022 -0.00048 0.00048 -0.00001 1.95501 CO 2.67618 0.00001 -0.00001 0.00014 0.00013 2.67631 CCl 11.33836 -0.00192 0.00000 0.00000 0.00000 11.33836 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000135 0.000300 YES Maximum Displacement 0.017367 0.001800 NO RMS Displacement 0.005996 0.001200 NO Predicted change in Energy=-1.998657D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.416243( 1) 3 3 H 1 1.095991( 2) 2 112.152( 8) 4 4 H 1 1.090960( 3) 2 106.868( 9) 3 118.953( 14) 0 5 5 H 1 1.096002( 4) 2 112.014( 10) 3 -122.247( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 6.000000( 6) 6 113.803( 12) 2 -56.052( 17) 0 8 7 H 2 0.962736( 7) 1 107.865( 13) 3 61.299( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.416243 3 1 1.015093 0.000000 -0.413256 4 1 -0.505394 -0.913540 -0.316570 5 1 -0.542156 0.859373 -0.410810 6 -1 -1.000000 0.000000 0.000000 7 17 2.421538 4.553928 3.065599 8 1 0.440047 0.803737 1.711586 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416243 0.000000 3 H 1.095991 2.092243 0.000000 4 H 1.090960 2.023022 1.776453 0.000000 5 H 1.096002 2.090593 1.778638 1.775796 0.000000 6 X 1.000000 1.733708 2.057032 1.086005 1.056838 7 Cl 6.000000 5.415023 5.900744 7.063936 5.875257 8 H 1.941433 0.962736 2.343422 2.820694 2.339313 6 7 8 6 X 0.000000 7 Cl 6.468622 0.000000 8 H 2.376816 4.452369 0.000000 Interatomic angles: O2-C1-H3=112.1518 O2-C1-H4=106.8685 H3-C1-H4=108.6417 O2-C1-H5=112.0136 H3-C1-H5=108.4709 H4-C1-H5=108.5818 O2-C1-X6= 90. H3-C1-X6=157.8482 H4-C1-X6= 62.4026 H5-C1-X6= 60.3522 O2-C1-Cl7= 59.274 H3-C1-Cl7= 79.5635 H4-C1-Cl7=166.1154 H5-C1-Cl7= 78.231 X6-C1-Cl7=113.8028 C1-O2-H8=107.865 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 3.075892 0.531878 0.000117 2 8 2.453745 -0.740393 -0.000887 3 1 2.829322 1.111766 0.896849 4 1 4.152719 0.357712 -0.017377 5 1 2.803365 1.123139 -0.881564 6 17 -2.904213 0.043675 -0.000114 7 1 1.500898 -0.603221 0.010429 ---------------------------------------------------------- Rotational constants (GHZ): 30.3021040 0.9373110 0.9144333 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 68.9823264496 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.988D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.651703853 A.U. after 9 cycles Convg = 0.3052D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34005676 words. Actual scratch disk usage= 33580258 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 = 0.1897251816D-01 E2= -0.6916584590D-01 alpha-beta T2 = 0.1154289604D+00 E2= -0.4524994225D+00 beta-beta T2 = 0.1897251816D-01 E2= -0.6916584590D-01 ANorm= 0.1073952511D+01 E2 = -0.5908311143D+00 EUMP2 = -0.57524253496703D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000628174 0.001879294 0.001003854 2 8 0.000131729 -0.000214024 -0.000018721 3 1 0.000032445 -0.000140016 0.000088346 4 1 0.000061534 -0.000046939 -0.000009052 5 1 -0.000036360 -0.000073726 -0.000088114 6 17 -0.000754036 -0.001451328 -0.000991188 7 1 -0.000063486 0.000046740 0.000014875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001879294 RMS 0.000644037 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000004( 1) 3 H 1 -0.000003( 2) 2 -0.000195( 8) 4 H 1 0.000013( 3) 2 0.000011( 9) 3 -0.000151( 14) 0 5 H 1 -0.000007( 4) 2 0.000203( 10) 3 -0.000135( 15) 0 X 1 0.000000( 5) 2 -0.000167( 11) 3 0.000152( 16) 0 6 Cl 1 -0.001912( 6) 6 0.000220( 12) 2 -0.000122( 17) 0 7 H 2 0.000015( 7) 1 0.000020( 13) 3 0.000135( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001912292 RMS 0.000466106 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 12 13 14 15 16 17 18 19 Trust test= 1.26D+00 RLast= 2.32D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.05660 hoc 0.01171 0.17447 hcoh1 -0.01928 -0.00225 0.29827 hcoh2 -0.00028 0.00335 -0.13134 0.27531 clcxo -0.01657 -0.01482 0.01510 0.01690 0.02527 hoch 0.05416 0.00845 -0.01386 0.00729 -0.01118 ch1 0.00231 -0.00021 -0.00133 -0.00117 -0.00109 ch2 0.00009 0.00351 0.00243 0.00374 -0.00174 ch3 0.00106 -0.00106 -0.00308 -0.00377 -0.00143 ho 0.00696 0.00616 -0.00072 0.00139 -0.00434 hco1 -0.04293 -0.00927 -0.05092 0.06329 0.01739 hco2 0.02815 0.02152 -0.00639 -0.05937 -0.00306 hco3 0.02888 -0.00461 0.04927 -0.04449 -0.02541 CO -0.00416 0.00889 0.00455 0.00403 0.00595 CCl -0.00014 0.00045 0.00000 0.00006 0.00105 hoch ch1 ch2 ch3 ho hoch 0.05956 ch1 -0.00003 0.33980 ch2 -0.00063 0.00015 0.34663 ch3 0.00288 -0.00030 0.00018 0.33936 ho 0.00664 -0.00054 0.00223 -0.00130 0.54056 hco1 -0.04266 -0.00103 -0.00107 -0.00055 -0.00679 hco2 0.02810 0.00131 0.00376 -0.00025 0.01165 hco3 0.02380 -0.00012 -0.00150 0.00037 -0.00285 CO -0.00198 0.00072 0.00098 0.00097 0.00569 CCl 0.00017 0.00002 0.00007 0.00001 0.00031 hco1 hco2 hco3 CO CCl hco1 0.35466 hco2 0.05302 0.42971 hco3 0.05029 0.05612 0.35235 CO 0.00157 -0.00205 0.00099 0.43563 CCl -0.00006 0.00015 -0.00002 0.00000 0.00183 Eigenvalues --- 0.00296 0.01581 0.07395 0.14600 0.17257 Eigenvalues --- 0.27816 0.33886 0.33988 0.34433 0.35056 Eigenvalues --- 0.43607 0.47196 0.51349 0.543571000.00000 RFO step: Lambda=-8.94208418D-07. Quartic linear search produced a step of 0.79562. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.98623 0.00022 0.01382 -0.00297 0.01085 1.99708 hoc 1.88260 0.00002 -0.00020 -0.00012 -0.00032 1.88228 hcoh1 2.07611 -0.00015 0.00007 -0.00066 -0.00059 2.07552 hcoh2 -2.13361 -0.00013 -0.00005 -0.00058 -0.00063 -2.13424 clcxo -0.97830 -0.00012 0.00103 -0.00256 -0.00153 -0.97983 hoch 1.06987 0.00014 -0.01222 0.00495 -0.00727 1.06261 ch1 2.07112 0.00000 -0.00011 0.00001 -0.00010 2.07102 ch2 2.06162 0.00001 0.00001 0.00004 0.00005 2.06166 ch3 2.07114 -0.00001 0.00005 -0.00007 -0.00002 2.07112 ho 1.81931 0.00001 -0.00001 -0.00001 -0.00002 1.81929 hco1 1.95742 -0.00019 0.00005 -0.00022 -0.00017 1.95725 hco2 1.86521 0.00001 -0.00022 -0.00012 -0.00034 1.86487 hco3 1.95501 0.00020 0.00000 0.00032 0.00032 1.95533 CO 2.67631 0.00000 0.00010 0.00000 0.00010 2.67641 CCl 11.33836 -0.00191 0.00000 0.00000 0.00000 11.33836 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.010848 0.001800 NO RMS Displacement 0.003405 0.001200 NO Predicted change in Energy=-1.059616D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.416297( 1) 3 3 H 1 1.095939( 2) 2 112.142( 8) 4 4 H 1 1.090985( 3) 2 106.849( 9) 3 118.919( 14) 0 5 5 H 1 1.095991( 4) 2 112.032( 10) 3 -122.283( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 6.000000( 6) 6 114.424( 12) 2 -56.140( 17) 0 8 7 H 2 0.962726( 7) 1 107.847( 13) 3 60.883( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.416297 3 1 1.015115 0.000000 -0.413066 4 1 -0.504920 -0.913952 -0.316222 5 1 -0.542619 0.858913 -0.411131 6 -1 -1.000000 0.000000 0.000000 7 17 2.480945 4.536517 3.043833 8 1 0.445918 0.800591 1.711345 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416297 0.000000 3 H 1.095939 2.092135 0.000000 4 H 1.090985 2.022839 1.776286 0.000000 5 H 1.095991 2.090852 1.778840 1.775804 0.000000 6 X 1.000000 1.733752 2.057015 1.086466 1.056389 7 Cl 6.000000 5.420697 5.888871 7.064912 5.882473 8 H 1.941260 0.962726 2.340525 2.820422 2.342117 6 7 8 6 X 0.000000 7 Cl 6.477800 0.000000 8 H 2.379144 4.458028 0.000000 Interatomic angles: O2-C1-H3=112.1422 O2-C1-H4=106.849 H3-C1-H4=108.6286 O2-C1-H5=112.0319 H3-C1-H5=108.4934 H4-C1-H5=108.5815 O2-C1-X6= 90. H3-C1-X6=157.8578 H4-C1-X6= 62.4313 H5-C1-X6= 60.324 O2-C1-Cl7= 59.5155 H3-C1-Cl7= 78.9427 H4-C1-Cl7=166.3626 H5-C1-Cl7= 78.6083 X6-C1-Cl7=114.4243 C1-O2-H8=107.8467 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 3.074461 0.533627 0.000092 2 8 2.458078 -0.741507 -0.000583 3 1 2.815722 1.117022 0.891039 4 1 4.152156 0.363915 -0.004488 5 1 2.809309 1.118913 -0.887788 6 17 -2.905483 0.043458 -0.000073 7 1 1.504633 -0.608340 0.006600 ---------------------------------------------------------- Rotational constants (GHZ): 30.1915637 0.9365164 0.9135770 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 68.9665406528 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.989D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.651703783 A.U. after 9 cycles Convg = 0.2521D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34005676 words. Actual scratch disk usage= 33580258 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 = 0.1897255734D-01 E2= -0.6916583691D-01 alpha-beta T2 = 0.1154297859D+00 E2= -0.4525008960D+00 beta-beta T2 = 0.1897255734D-01 E2= -0.6916583691D-01 ANorm= 0.1073952932D+01 E2 = -0.5908325699D+00 EUMP2 = -0.57524253635259D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.91D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000633845 0.001716055 0.001009094 2 8 0.000139496 -0.000150534 -0.000027748 3 1 0.000031486 -0.000106866 0.000071509 4 1 0.000047886 -0.000024175 -0.000028857 5 1 -0.000014411 -0.000041445 -0.000065412 6 17 -0.000776363 -0.001441136 -0.000977372 7 1 -0.000061938 0.000048103 0.000018786 ------------------------------------------------------------------- Cartesian Forces: Max 0.001716055 RMS 0.000620160 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000009( 1) 3 H 1 0.000002( 2) 2 -0.000162( 8) 4 H 1 0.000006( 3) 2 0.000058( 9) 3 -0.000106( 14) 0 5 H 1 -0.000001( 4) 2 0.000147( 10) 3 -0.000066( 15) 0 X 1 0.000000( 5) 2 -0.000117( 11) 3 0.000101( 16) 0 6 Cl 1 -0.001906( 6) 6 0.000149( 12) 2 -0.000089( 17) 0 7 H 2 0.000017( 7) 1 0.000026( 13) 3 0.000134( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001906469 RMS 0.000457908 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 12 13 14 15 16 17 18 19 20 Trust test= 1.31D+00 RLast= 1.32D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.03894 hoc 0.01010 0.17457 hcoh1 -0.01044 -0.00211 0.29584 hcoh2 0.00648 0.00357 -0.13375 0.27290 clcxo -0.01062 -0.01498 0.01547 0.01716 0.02788 hoch 0.04583 0.00879 -0.01397 0.00752 -0.01377 ch1 0.00235 -0.00019 -0.00142 -0.00126 -0.00109 ch2 -0.00054 0.00349 0.00262 0.00393 -0.00182 ch3 0.00123 -0.00104 -0.00318 -0.00387 -0.00138 ho 0.00580 0.00618 -0.00056 0.00157 -0.00452 hco1 -0.03086 -0.00942 -0.05293 0.06118 0.01904 hco2 0.02564 0.02173 -0.00679 -0.05980 -0.00338 hco3 0.01722 -0.00458 0.05171 -0.04198 -0.02678 CO -0.00383 0.00887 0.00460 0.00409 0.00598 CCl -0.00020 0.00045 0.00001 0.00007 0.00104 hoch ch1 ch2 ch3 ho hoch 0.06191 ch1 0.00008 0.33980 ch2 -0.00060 0.00016 0.34662 ch3 0.00285 -0.00030 0.00019 0.33936 ho 0.00673 -0.00053 0.00222 -0.00129 0.54056 hco1 -0.04379 -0.00111 -0.00094 -0.00063 -0.00678 hco2 0.02885 0.00130 0.00380 -0.00028 0.01172 hco3 0.02474 -0.00002 -0.00167 0.00047 -0.00293 CO -0.00217 0.00072 0.00097 0.00097 0.00569 CCl 0.00019 0.00002 0.00007 0.00001 0.00031 hco1 hco2 hco3 CO CCl hco1 0.35401 hco2 0.05232 0.42968 hco3 0.05160 0.05681 0.35041 CO 0.00160 -0.00201 0.00094 0.43562 CCl -0.00006 0.00015 -0.00003 -0.00001 0.00183 Eigenvalues --- 0.00307 0.01680 0.06824 0.14264 0.17243 Eigenvalues --- 0.26806 0.33885 0.33988 0.34410 0.35023 Eigenvalues --- 0.43604 0.47153 0.51281 0.543421000.00000 RFO step: Lambda=-4.22905807D-07. Quartic linear search produced a step of 1.00216. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.99708 0.00015 0.01087 -0.00441 0.00646 2.00354 hoc 1.88228 0.00003 -0.00032 0.00007 -0.00025 1.88203 hcoh1 2.07552 -0.00011 -0.00059 -0.00005 -0.00064 2.07488 hcoh2 -2.13424 -0.00007 -0.00063 0.00010 -0.00052 -2.13476 clcxo -0.97983 -0.00009 -0.00153 -0.00110 -0.00263 -0.98245 hoch 1.06261 0.00013 -0.00728 0.00493 -0.00236 1.06025 ch1 2.07102 0.00000 -0.00010 0.00005 -0.00005 2.07097 ch2 2.06166 0.00001 0.00005 -0.00001 0.00004 2.06170 ch3 2.07112 0.00000 -0.00002 -0.00001 -0.00003 2.07109 ho 1.81929 0.00002 -0.00002 0.00001 -0.00001 1.81928 hco1 1.95725 -0.00016 -0.00017 -0.00014 -0.00031 1.95694 hco2 1.86487 0.00006 -0.00034 0.00019 -0.00015 1.86471 hco3 1.95533 0.00015 0.00032 0.00006 0.00038 1.95570 CO 2.67641 -0.00001 0.00010 -0.00003 0.00007 2.67648 CCl 11.33836 -0.00191 0.00000 0.00000 0.00000 11.33836 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.006459 0.001800 NO RMS Displacement 0.001918 0.001200 NO Predicted change in Energy=-6.768836D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.416334( 1) 3 3 H 1 1.095912( 2) 2 112.125( 8) 4 4 H 1 1.091005( 3) 2 106.840( 9) 3 118.882( 14) 0 5 5 H 1 1.095972( 4) 2 112.053( 10) 3 -122.313( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 6.000000( 6) 6 114.794( 12) 2 -56.290( 17) 0 8 7 H 2 0.962719( 7) 1 107.832( 13) 3 60.748( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.416334 3 1 1.015217 0.000000 -0.412744 4 1 -0.504366 -0.914335 -0.316069 5 1 -0.542977 0.858484 -0.411507 6 -1 -1.000000 0.000000 0.000000 7 17 2.516179 4.531072 3.022951 8 1 0.447838 0.799597 1.711147 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416334 0.000000 3 H 1.095912 2.091935 0.000000 4 H 1.091005 2.022774 1.776088 0.000000 5 H 1.095972 2.091129 1.779035 1.775805 0.000000 6 X 1.000000 1.733783 2.057051 1.086996 1.056031 7 Cl 6.000000 5.426139 5.881113 7.065777 5.885731 8 H 1.941118 0.962719 2.339270 2.820259 2.343254 6 7 8 6 X 0.000000 7 Cl 6.483237 0.000000 8 H 2.379835 4.463493 0.000000 Interatomic angles: O2-C1-H3=112.1245 O2-C1-H4=106.8403 H3-C1-H4=108.6113 O2-C1-H5=112.0535 H3-C1-H5=108.5141 H4-C1-H5=108.5815 O2-C1-X6= 90. H3-C1-X6=157.8755 H4-C1-X6= 62.4647 H5-C1-X6= 60.302 O2-C1-Cl7= 59.7466 H3-C1-Cl7= 78.5371 H4-C1-Cl7=166.5861 H5-C1-Cl7= 78.7786 X6-C1-Cl7=114.7944 C1-O2-H8=107.8321 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 -3.073091 0.535277 -0.000057 2 8 -2.462238 -0.742558 0.000286 3 1 -2.806436 1.119989 -0.887767 4 1 -4.151513 0.370076 -0.002958 5 1 -2.811259 1.116790 0.891258 6 17 2.906700 0.043248 0.000035 7 1 -1.508244 -0.613279 -0.003086 ---------------------------------------------------------- Rotational constants (GHZ): 30.0873413 0.9357542 0.9127571 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 68.9515228002 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.990D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.651704031 A.U. after 13 cycles Convg = 0.3368D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34005676 words. Actual scratch disk usage= 33580258 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 = 0.1897251730D-01 E2= -0.6916573179D-01 alpha-beta T2 = 0.1154301390D+00 E2= -0.4525016558D+00 beta-beta T2 = 0.1897251730D-01 E2= -0.6916573179D-01 ANorm= 0.1073953059D+01 E2 = -0.5908331194D+00 EUMP2 = -0.57524253715031D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.94D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000675925 0.001576281 0.000998105 2 8 0.000107862 -0.000088550 -0.000026389 3 1 0.000023446 -0.000065567 0.000047283 4 1 0.000029673 -0.000007627 -0.000030115 5 1 -0.000000185 -0.000016672 -0.000038844 6 17 -0.000790795 -0.001434713 -0.000964132 7 1 -0.000045926 0.000036849 0.000014093 ------------------------------------------------------------------- Cartesian Forces: Max 0.001576281 RMS 0.000601016 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000012( 1) 3 H 1 0.000004( 2) 2 -0.000109( 8) 4 H 1 0.000001( 3) 2 0.000064( 9) 3 -0.000059( 14) 0 5 H 1 0.000002( 4) 2 0.000085( 10) 3 -0.000017( 15) 0 X 1 0.000000( 5) 2 -0.000067( 11) 3 0.000051( 16) 0 6 Cl 1 -0.001901( 6) 6 0.000079( 12) 2 -0.000060( 17) 0 7 H 2 0.000014( 7) 1 0.000019( 13) 3 0.000101( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001900849 RMS 0.000451414 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 12 13 14 15 16 17 18 19 20 21 Trust test= 1.18D+00 RLast= 7.43D-03 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.02354 hoc 0.00746 0.17468 hcoh1 0.00031 -0.00172 0.29148 hcoh2 0.01260 0.00405 -0.13750 0.26971 clcxo 0.00002 -0.01508 0.01278 0.01460 0.02677 hoch 0.03127 0.00910 -0.01058 0.01186 -0.01314 ch1 0.00208 -0.00016 -0.00149 -0.00130 -0.00114 ch2 -0.00112 0.00347 0.00291 0.00420 -0.00169 ch3 0.00126 -0.00101 -0.00332 -0.00399 -0.00152 ho 0.00393 0.00622 -0.00020 0.00194 -0.00455 hco1 -0.01362 -0.00958 -0.05710 0.05709 0.01806 hco2 0.01892 0.02206 -0.00663 -0.05944 -0.00419 hco3 0.00214 -0.00464 0.05623 -0.03771 -0.02516 CO -0.00268 0.00882 0.00457 0.00403 0.00601 CCl -0.00029 0.00046 0.00003 0.00009 0.00106 hoch ch1 ch2 ch3 ho hoch 0.06255 ch1 0.00039 0.33980 ch2 -0.00093 0.00016 0.34660 ch3 0.00309 -0.00031 0.00020 0.33935 ho 0.00683 -0.00051 0.00220 -0.00127 0.54057 hco1 -0.04283 -0.00125 -0.00067 -0.00082 -0.00672 hco2 0.03147 0.00135 0.00381 -0.00025 0.01187 hco3 0.02242 0.00009 -0.00197 0.00066 -0.00311 CO -0.00275 0.00071 0.00097 0.00097 0.00567 CCl 0.00018 0.00002 0.00007 0.00001 0.00031 hco1 hco2 hco3 CO CCl hco1 0.35231 hco2 0.05118 0.43035 hco3 0.05434 0.05757 0.34679 CO 0.00173 -0.00210 0.00086 0.43564 CCl -0.00005 0.00016 -0.00004 -0.00001 0.00183 Eigenvalues --- 0.00382 0.01831 0.05875 0.13742 0.17226 Eigenvalues --- 0.25467 0.33884 0.33987 0.34393 0.35000 Eigenvalues --- 0.43602 0.47099 0.51200 0.543261000.00000 RFO step: Lambda=-1.55883449D-07. Quartic linear search produced a step of 1.00445. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.00354 0.00008 0.00649 -0.00323 0.00326 2.00680 hoc 1.88203 0.00002 -0.00026 0.00002 -0.00023 1.88179 hcoh1 2.07488 -0.00006 -0.00064 0.00025 -0.00039 2.07449 hcoh2 -2.13476 -0.00002 -0.00053 0.00031 -0.00022 -2.13498 clcxo -0.98245 -0.00006 -0.00264 -0.00025 -0.00289 -0.98534 hoch 1.06025 0.00010 -0.00237 0.00258 0.00021 1.06046 ch1 2.07097 0.00000 -0.00005 0.00003 -0.00002 2.07096 ch2 2.06170 0.00000 0.00004 -0.00002 0.00001 2.06172 ch3 2.07109 0.00000 -0.00003 0.00001 -0.00003 2.07106 ho 1.81928 0.00001 -0.00001 0.00000 -0.00001 1.81927 hco1 1.95694 -0.00011 -0.00031 0.00003 -0.00028 1.95666 hco2 1.86471 0.00006 -0.00015 0.00017 0.00002 1.86473 hco3 1.95570 0.00009 0.00038 -0.00014 0.00024 1.95594 CO 2.67648 -0.00001 0.00007 -0.00004 0.00003 2.67651 CCl 11.33836 -0.00190 0.00000 0.00000 0.00000 11.33836 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.003255 0.001800 NO RMS Displacement 0.001136 0.001200 YES Predicted change in Energy=-3.514449D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.416350( 1) 3 3 H 1 1.095904( 2) 2 112.109( 8) 4 4 H 1 1.091013( 3) 2 106.841( 9) 3 118.860( 14) 0 5 5 H 1 1.095957( 4) 2 112.067( 10) 3 -122.325( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 6.000000( 6) 6 114.981( 12) 2 -56.456( 17) 0 8 7 H 2 0.962714( 7) 1 107.819( 13) 3 60.760( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.416350 3 1 1.015325 0.000000 -0.412457 4 1 -0.504008 -0.914533 -0.316093 5 1 -0.543102 0.858270 -0.411746 6 -1 -1.000000 0.000000 0.000000 7 17 2.533896 4.532930 3.005314 8 1 0.447700 0.799746 1.710950 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416350 0.000000 3 H 1.095904 2.091750 0.000000 4 H 1.091013 2.022808 1.775958 0.000000 5 H 1.095957 2.091297 1.779135 1.775812 0.000000 6 X 1.000000 1.733796 2.057098 1.087333 1.055897 7 Cl 6.000000 5.430736 5.876621 7.066503 5.886200 8 H 1.940974 0.962714 2.338941 2.820178 2.343278 6 7 8 6 X 0.000000 7 Cl 6.485969 0.000000 8 H 2.379659 4.468138 0.000000 Interatomic angles: O2-C1-H3=112.1085 O2-C1-H4=106.8414 H3-C1-H4=108.5997 O2-C1-H5=112.0673 H3-C1-H5=108.5249 H4-C1-H5=108.5827 O2-C1-X6= 90. H3-C1-X6=157.8915 H4-C1-X6= 62.4862 H5-C1-X6= 60.2939 O2-C1-Cl7= 59.9414 H3-C1-Cl7= 78.3022 H4-C1-Cl7=166.7791 H5-C1-Cl7= 78.8031 X6-C1-Cl7=114.9809 C1-O2-H8=107.8189 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 -3.071941 0.536644 -0.000030 2 8 -2.465759 -0.743431 0.000054 3 1 -2.800719 1.121389 -0.886324 4 1 -4.150957 0.375417 -0.006318 5 1 -2.810583 1.116049 0.892776 6 17 2.907724 0.043068 0.000008 7 1 -1.511327 -0.617421 -0.000515 ---------------------------------------------------------- Rotational constants (GHZ): 30.0010190 0.9351120 0.9120671 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 68.9391268568 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.991D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.651704621 A.U. after 8 cycles Convg = 0.8159D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34005676 words. Actual scratch disk usage= 33580258 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 = 0.1897240162D-01 E2= -0.6916558026D-01 alpha-beta T2 = 0.1154299258D+00 E2= -0.4525017488D+00 beta-beta T2 = 0.1897240162D-01 E2= -0.6916558026D-01 ANorm= 0.1073952852D+01 E2 = -0.5908329093D+00 EUMP2 = -0.57524253753035D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.84D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000722874 0.001501420 0.000974561 2 8 0.000070471 -0.000046603 -0.000016910 3 1 0.000014293 -0.000039045 0.000027783 4 1 0.000015075 -0.000001212 -0.000021073 5 1 0.000003482 -0.000005383 -0.000021671 6 17 -0.000798705 -0.001431436 -0.000953044 7 1 -0.000027490 0.000022260 0.000010353 ------------------------------------------------------------------- Cartesian Forces: Max 0.001501420 RMS 0.000590975 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000007( 1) 3 H 1 0.000003( 2) 2 -0.000064( 8) 4 H 1 0.000000( 3) 2 0.000045( 9) 3 -0.000027( 14) 0 5 H 1 0.000002( 4) 2 0.000047( 10) 3 0.000000( 15) 0 X 1 0.000000( 5) 2 -0.000028( 11) 3 0.000013( 16) 0 6 Cl 1 -0.001896( 6) 6 0.000026( 12) 2 -0.000034( 17) 0 7 H 2 0.000009( 7) 1 0.000015( 13) 3 0.000060( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001896105 RMS 0.000447901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Trust test= 1.08D+00 RLast= 4.40D-03 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.02109 hoc 0.00405 0.17504 hcoh1 0.00690 -0.00110 0.28679 hcoh2 0.01317 0.00489 -0.14064 0.26778 clcxo 0.00764 -0.01338 0.00592 0.01134 0.01667 hoch 0.01752 0.00798 -0.00134 0.01854 0.00065 ch1 0.00149 -0.00011 -0.00142 -0.00122 -0.00083 ch2 -0.00127 0.00342 0.00317 0.00438 -0.00142 ch3 0.00084 -0.00093 -0.00342 -0.00401 -0.00151 ho 0.00180 0.00634 0.00038 0.00249 -0.00336 hco1 0.00268 -0.01011 -0.06300 0.05204 0.00734 hco2 0.00857 0.02283 -0.00485 -0.05761 0.00079 hco3 -0.01004 -0.00453 0.06174 -0.03320 -0.01604 CO -0.00105 0.00870 0.00428 0.00373 0.00519 CCl -0.00036 0.00046 0.00006 0.00011 0.00112 hoch ch1 ch2 ch3 ho hoch 0.04652 ch1 0.00037 0.33981 ch2 -0.00151 0.00016 0.34658 ch3 0.00336 -0.00030 0.00020 0.33936 ho 0.00574 -0.00050 0.00216 -0.00123 0.54058 hco1 -0.03087 -0.00133 -0.00035 -0.00113 -0.00658 hco2 0.02876 0.00144 0.00372 -0.00009 0.01207 hco3 0.01108 0.00013 -0.00228 0.00091 -0.00340 CO -0.00239 0.00069 0.00099 0.00094 0.00564 CCl 0.00013 0.00002 0.00007 0.00001 0.00031 hco1 hco2 hco3 CO CCl hco1 0.34904 hco2 0.05058 0.43154 hco3 0.05848 0.05747 0.34216 CO 0.00182 -0.00230 0.00088 0.43567 CCl -0.00004 0.00017 -0.00005 -0.00001 0.00183 Eigenvalues --- 0.00649 0.01512 0.04290 0.13256 0.17210 Eigenvalues --- 0.23723 0.33883 0.33986 0.34358 0.34963 Eigenvalues --- 0.43597 0.47050 0.51083 0.543021000.00000 RFO step: Lambda=-8.01484741D-08. Quartic linear search produced a step of 0.76196. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.00680 0.00003 0.00248 -0.00217 0.00031 2.00710 hoc 1.88179 0.00001 -0.00018 0.00003 -0.00014 1.88165 hcoh1 2.07449 -0.00003 -0.00030 0.00015 -0.00015 2.07434 hcoh2 -2.13498 0.00000 -0.00017 0.00012 -0.00005 -2.13502 clcxo -0.98534 -0.00003 -0.00220 -0.00014 -0.00234 -0.98768 hoch 1.06046 0.00006 0.00016 0.00146 0.00163 1.06208 ch1 2.07096 0.00000 -0.00001 0.00001 0.00000 2.07096 ch2 2.06172 0.00000 0.00001 -0.00001 0.00000 2.06172 ch3 2.07106 0.00000 -0.00002 0.00000 -0.00002 2.07104 ho 1.81927 0.00001 -0.00001 0.00000 -0.00001 1.81926 hco1 1.95666 -0.00006 -0.00021 0.00008 -0.00013 1.95653 hco2 1.86473 0.00005 0.00002 0.00004 0.00005 1.86479 hco3 1.95594 0.00005 0.00018 -0.00010 0.00008 1.95602 CO 2.67651 -0.00001 0.00002 0.00000 0.00002 2.67653 CCl 11.33836 -0.00190 0.00000 0.00000 0.00000 11.33836 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002336 0.001800 NO RMS Displacement 0.000742 0.001200 YES Predicted change in Energy=-1.251194D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.416360( 1) 3 3 H 1 1.095905( 2) 2 112.101( 8) 4 4 H 1 1.091014( 3) 2 106.844( 9) 3 118.851( 14) 0 5 5 H 1 1.095946( 4) 2 112.072( 10) 3 -122.328( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 6.000000( 6) 6 114.999( 12) 2 -56.590( 17) 0 8 7 H 2 0.962709( 7) 1 107.811( 13) 3 60.853( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.416360 3 1 1.015379 0.000000 -0.412327 4 1 -0.503865 -0.914594 -0.316149 5 1 -0.543118 0.858209 -0.411823 6 -1 -1.000000 0.000000 0.000000 7 17 2.535578 4.539283 2.994287 8 1 0.446418 0.800506 1.710828 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416360 0.000000 3 H 1.095905 2.091672 0.000000 4 H 1.091014 2.022857 1.775904 0.000000 5 H 1.095946 2.091353 1.779167 1.775816 0.000000 6 X 1.000000 1.733804 2.057125 1.087465 1.055870 7 Cl 6.000000 5.433608 5.875467 7.066963 5.884748 8 H 1.940884 0.962709 2.339297 2.820148 2.342682 6 7 8 6 X 0.000000 7 Cl 6.486228 0.000000 8 H 2.379047 4.471053 0.000000 Interatomic angles: O2-C1-H3=112.1012 O2-C1-H4=106.8445 H3-C1-H4=108.5947 O2-C1-H5=112.0719 H3-C1-H5=108.5284 H4-C1-H5=108.5838 O2-C1-X6= 90. H3-C1-X6=157.8988 H4-C1-X6= 62.4946 H5-C1-X6= 60.2926 O2-C1-Cl7= 60.063 H3-C1-Cl7= 78.2419 H4-C1-Cl7=166.9039 H5-C1-Cl7= 78.7272 X6-C1-Cl7=114.9986 C1-O2-H8=107.8107 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 -3.071224 0.537491 -0.000020 2 8 -2.467962 -0.743974 -0.000058 3 1 -2.798836 1.121478 -0.886457 4 1 -4.150615 0.378785 -0.006153 5 1 -2.808382 1.116374 0.892677 6 17 2.908361 0.042954 -0.000004 7 1 -1.513267 -0.620007 0.000591 ---------------------------------------------------------- Rotational constants (GHZ): 29.9475521 0.9347116 0.9116369 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 68.9313959156 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.992D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.651705056 A.U. after 8 cycles Convg = 0.3594D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34005676 words. Actual scratch disk usage= 33580258 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 = 0.1897231757D-01 E2= -0.6916545887D-01 alpha-beta T2 = 0.1154297409D+00 E2= -0.4525017077D+00 beta-beta T2 = 0.1897231757D-01 E2= -0.6916545887D-01 ANorm= 0.1073952688D+01 E2 = -0.5908326254D+00 EUMP2 = -0.57524253768161D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000744906 0.001477063 0.000958288 2 8 0.000047584 -0.000027681 -0.000011830 3 1 0.000009763 -0.000026465 0.000020948 4 1 0.000008490 -0.000000502 -0.000012954 5 1 0.000002738 -0.000003820 -0.000016027 6 17 -0.000800105 -0.001431295 -0.000946142 7 1 -0.000013376 0.000012700 0.000007717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001477063 RMS 0.000587335 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000004( 1) 3 H 1 0.000001( 2) 2 -0.000048( 8) 4 H 1 0.000000( 3) 2 0.000028( 9) 3 -0.000015( 14) 0 5 H 1 0.000002( 4) 2 0.000034( 10) 3 0.000001( 15) 0 X 1 0.000000( 5) 2 -0.000006( 11) 3 -0.000005( 16) 0 6 Cl 1 -0.001893( 6) 6 -0.000001( 12) 2 -0.000017( 17) 0 7 H 2 0.000007( 7) 1 0.000011( 13) 3 0.000031( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001893134 RMS 0.000446588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Trust test= 1.21D+00 RLast= 2.87D-03 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.02171 hoc 0.00377 0.17547 hcoh1 0.00578 -0.00049 0.28457 hcoh2 0.01205 0.00571 -0.14169 0.26758 clcxo 0.00474 -0.01002 0.00174 0.01204 0.01400 hoch 0.02021 0.00362 0.00616 0.01918 0.00926 ch1 0.00152 -0.00007 -0.00133 -0.00114 -0.00034 ch2 -0.00119 0.00338 0.00327 0.00444 -0.00140 ch3 0.00069 -0.00082 -0.00341 -0.00393 -0.00100 ho 0.00169 0.00647 0.00084 0.00292 -0.00143 hco1 0.00253 -0.01065 -0.06692 0.04884 -0.00620 hco2 0.00820 0.02357 -0.00304 -0.05588 0.00959 hco3 -0.00939 -0.00439 0.06500 -0.03071 -0.00636 CO -0.00107 0.00857 0.00400 0.00345 0.00374 CCl -0.00036 0.00047 0.00007 0.00013 0.00119 hoch ch1 ch2 ch3 ho hoch 0.02926 ch1 -0.00029 0.33981 ch2 -0.00172 0.00015 0.34658 ch3 0.00284 -0.00029 0.00020 0.33938 ho 0.00309 -0.00049 0.00214 -0.00119 0.54060 hco1 -0.01058 -0.00131 -0.00015 -0.00140 -0.00648 hco2 0.01659 0.00146 0.00363 0.00011 0.01222 hco3 -0.00409 0.00009 -0.00244 0.00108 -0.00361 CO -0.00050 0.00069 0.00101 0.00091 0.00561 CCl 0.00003 0.00002 0.00007 0.00001 0.00031 hco1 hco2 hco3 CO CCl hco1 0.34668 hco2 0.05045 0.43237 hco3 0.06123 0.05706 0.33930 CO 0.00188 -0.00245 0.00093 0.43570 CCl -0.00004 0.00017 -0.00006 -0.00001 0.00183 Eigenvalues --- 0.00381 0.01025 0.03838 0.13036 0.17202 Eigenvalues --- 0.22763 0.33881 0.33985 0.34330 0.34941 Eigenvalues --- 0.43592 0.47024 0.51014 0.542881000.00000 RFO step: Lambda=-1.17202657D-07. Quartic linear search produced a step of 1.04859. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.00710 0.00000 0.00032 -0.00403 -0.00370 2.00340 hoc 1.88165 0.00001 -0.00015 0.00003 -0.00012 1.88153 hcoh1 2.07434 -0.00002 -0.00015 0.00003 -0.00013 2.07422 hcoh2 -2.13502 0.00000 -0.00005 0.00000 -0.00005 -2.13507 clcxo -0.98768 -0.00002 -0.00245 -0.00068 -0.00313 -0.99080 hoch 1.06208 0.00003 0.00170 0.00304 0.00474 1.06682 ch1 2.07096 0.00000 0.00000 0.00002 0.00002 2.07098 ch2 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 ch3 2.07104 0.00000 -0.00002 -0.00002 -0.00004 2.07100 ho 1.81926 0.00001 -0.00001 0.00000 -0.00001 1.81925 hco1 1.95653 -0.00005 -0.00013 0.00003 -0.00010 1.95643 hco2 1.86479 0.00003 0.00006 0.00000 0.00005 1.86484 hco3 1.95602 0.00003 0.00008 -0.00003 0.00005 1.95607 CO 2.67653 0.00000 0.00002 0.00000 0.00001 2.67655 CCl 11.33836 -0.00189 0.00000 0.00000 0.00000 11.33836 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004740 0.001800 NO RMS Displacement 0.001751 0.001200 NO Predicted change in Energy=-1.142891D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.416368( 1) 3 3 H 1 1.095916( 2) 2 112.095( 8) 4 4 H 1 1.091015( 3) 2 106.847( 9) 3 118.844( 14) 0 5 5 H 1 1.095927( 4) 2 112.075( 10) 3 -122.330( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 6.000000( 6) 6 114.787( 12) 2 -56.769( 17) 0 8 7 H 2 0.962705( 7) 1 107.804( 13) 3 61.125( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.416368 3 1 1.015430 0.000000 -0.412230 4 1 -0.503741 -0.914644 -0.316203 5 1 -0.543139 0.858151 -0.411866 6 -1 -1.000000 0.000000 0.000000 7 17 2.515435 4.556442 2.985201 8 1 0.442634 0.802641 1.710721 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416368 0.000000 3 H 1.095916 2.091619 0.000000 4 H 1.091015 2.022901 1.775859 0.000000 5 H 1.095927 2.091379 1.779202 1.775811 0.000000 6 X 1.000000 1.733811 2.057156 1.087580 1.055831 7 Cl 6.000000 5.435974 5.878241 7.067352 5.879821 8 H 1.940805 0.962705 2.340779 2.820127 2.340984 6 7 8 6 X 0.000000 7 Cl 6.483122 0.000000 8 H 2.377392 4.473457 0.000000 Interatomic angles: O2-C1-H3=112.0955 O2-C1-H4=106.8474 H3-C1-H4=108.5898 O2-C1-H5=112.0747 H3-C1-H5=108.5321 H4-C1-H5=108.5847 O2-C1-X6= 90. H3-C1-X6=157.9045 H4-C1-X6= 62.502 H5-C1-X6= 60.2908 O2-C1-Cl7= 60.1631 H3-C1-Cl7= 78.3869 H4-C1-Cl7=167.0104 H5-C1-Cl7= 78.4696 X6-C1-Cl7=114.7866 C1-O2-H8=107.8036 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 -3.070633 0.538186 -0.000014 2 8 -2.469776 -0.744417 -0.000056 3 1 -2.801094 1.119708 -0.888953 4 1 -4.150345 0.381556 -0.001073 5 1 -2.802752 1.118471 0.890248 6 17 2.908886 0.042859 -0.000003 7 1 -1.514870 -0.622126 0.000367 ---------------------------------------------------------- Rotational constants (GHZ): 29.9038645 0.9343816 0.9112827 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 68.9250476864 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.992D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.651705418 A.U. after 8 cycles Convg = 0.3595D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34005676 words. Actual scratch disk usage= 33580258 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 = 0.1897224464D-01 E2= -0.6916535847D-01 alpha-beta T2 = 0.1154295653D+00 E2= -0.4525016635D+00 beta-beta T2 = 0.1897224464D-01 E2= -0.6916535847D-01 ANorm= 0.1073952538D+01 E2 = -0.5908323804D+00 EUMP2 = -0.57524253779858D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000755704 0.001460652 0.000944876 2 8 0.000022627 -0.000009376 -0.000007643 3 1 0.000007004 -0.000010717 0.000016258 4 1 0.000005334 -0.000001892 -0.000005354 5 1 0.000000095 -0.000005593 -0.000013829 6 17 -0.000793194 -0.001435626 -0.000940473 7 1 0.000002431 0.000002553 0.000006165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460652 RMS 0.000584460 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000001( 1) 3 H 1 0.000000( 2) 2 -0.000037( 8) 4 H 1 0.000001( 3) 2 0.000011( 9) 3 -0.000011( 14) 0 5 H 1 0.000001( 4) 2 0.000030( 10) 3 -0.000006( 15) 0 X 1 0.000000( 5) 2 0.000004( 11) 3 -0.000006( 16) 0 6 Cl 1 -0.001891( 6) 6 -0.000007( 12) 2 0.000001( 17) 0 7 H 2 0.000005( 7) 1 0.000009( 13) 3 -0.000002( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001890679 RMS 0.000445808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Trust test= 1.02D+00 RLast= 6.78D-03 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.02199 hoc 0.00503 0.17546 hcoh1 0.00464 -0.00041 0.28419 hcoh2 0.01295 0.00572 -0.14209 0.26718 clcxo 0.00445 -0.00974 0.00106 0.01095 0.01380 hoch 0.02139 0.00203 0.00752 0.01894 0.00824 ch1 0.00175 -0.00009 -0.00134 -0.00116 -0.00041 ch2 -0.00123 0.00338 0.00331 0.00448 -0.00131 ch3 0.00094 -0.00082 -0.00344 -0.00395 -0.00104 ho 0.00242 0.00647 0.00089 0.00297 -0.00124 hco1 -0.00218 -0.01064 -0.06749 0.04820 -0.00766 hco2 0.01194 0.02347 -0.00306 -0.05590 0.00885 hco3 -0.00627 -0.00438 0.06559 -0.03006 -0.00470 CO -0.00172 0.00859 0.00402 0.00348 0.00387 CCl -0.00034 0.00046 0.00008 0.00013 0.00119 hoch ch1 ch2 ch3 ho hoch 0.02900 ch1 -0.00042 0.33981 ch2 -0.00176 0.00015 0.34657 ch3 0.00261 -0.00029 0.00020 0.33938 ho 0.00220 -0.00050 0.00214 -0.00118 0.54060 hco1 -0.00446 -0.00129 -0.00012 -0.00146 -0.00648 hco2 0.01337 0.00142 0.00364 0.00012 0.01223 hco3 -0.00852 0.00009 -0.00249 0.00114 -0.00363 CO -0.00007 0.00069 0.00100 0.00091 0.00561 CCl 0.00001 0.00002 0.00007 0.00001 0.00031 hco1 hco2 hco3 CO CCl hco1 0.34652 hco2 0.05020 0.43236 hco3 0.06158 0.05726 0.33881 CO 0.00190 -0.00242 0.00089 0.43569 CCl -0.00004 0.00018 -0.00006 -0.00001 0.00183 Eigenvalues --- 0.00333 0.01050 0.03875 0.12942 0.17200 Eigenvalues --- 0.22706 0.33881 0.33985 0.34322 0.34937 Eigenvalues --- 0.43592 0.47015 0.51011 0.542871000.00000 RFO step: Lambda=-1.50519713D-08. Quartic linear search produced a step of 0.11367. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.00340 -0.00001 -0.00042 -0.00055 -0.00097 2.00243 hoc 1.88153 0.00001 -0.00001 0.00008 0.00006 1.88159 hcoh1 2.07422 -0.00001 -0.00001 -0.00012 -0.00014 2.07408 hcoh2 -2.13507 -0.00001 -0.00001 -0.00005 -0.00006 -2.13512 clcxo -0.99080 0.00000 -0.00036 0.00033 -0.00002 -0.99082 hoch 1.06682 0.00000 0.00054 0.00020 0.00074 1.06756 ch1 2.07098 0.00000 0.00000 0.00000 0.00001 2.07099 ch2 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 ch3 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 ho 1.81925 0.00001 0.00000 0.00001 0.00001 1.81926 hco1 1.95643 -0.00004 -0.00001 -0.00013 -0.00015 1.95629 hco2 1.86484 0.00001 0.00001 0.00001 0.00002 1.86486 hco3 1.95607 0.00003 0.00001 0.00013 0.00014 1.95621 CO 2.67655 0.00000 0.00000 -0.00001 -0.00001 2.67654 CCl 11.33836 -0.00189 0.00000 0.00000 0.00000 11.33836 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000971 0.001800 YES RMS Displacement 0.000322 0.001200 YES Predicted change in Energy=-8.756691D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! clcx 114.7866 -DE/DX = 0. ! ! hoc 107.8036 -DE/DX = 0. ! ! hcoh1 118.8438 -DE/DX = 0. ! ! hcoh2 -122.3304 -DE/DX = 0. ! ! clcxo -56.7688 -DE/DX = 0. ! ! hoch 61.1245 -DE/DX = 0. ! ! ch1 1.0959 -DE/DX = 0. ! ! ch2 1.091 -DE/DX = 0. ! ! ch3 1.0959 -DE/DX = 0. ! ! ho 0.9627 -DE/DX = 0. ! ! hco1 112.0955 -DE/DX = 0. ! ! hco2 106.8474 -DE/DX = 0. ! ! hco3 112.0747 -DE/DX = 0. ! ! CO 1.4164 -DE/DX = 0. ! ! CCl 6. -DE/DX = -0.0019 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.416368( 1) 3 3 H 1 1.095916( 2) 2 112.095( 8) 4 4 H 1 1.091015( 3) 2 106.847( 9) 3 118.844( 14) 0 5 5 H 1 1.095927( 4) 2 112.075( 10) 3 -122.330( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 6.000000( 6) 6 114.787( 12) 2 -56.769( 17) 0 8 7 H 2 0.962705( 7) 1 107.804( 13) 3 61.125( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.416368 3 1 1.015430 0.000000 -0.412230 4 1 -0.503741 -0.914644 -0.316203 5 1 -0.543139 0.858151 -0.411866 6 -1 -1.000000 0.000000 0.000000 7 17 2.515435 4.556442 2.985201 8 1 0.442634 0.802641 1.710721 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416368 0.000000 3 H 1.095916 2.091619 0.000000 4 H 1.091015 2.022901 1.775859 0.000000 5 H 1.095927 2.091379 1.779202 1.775811 0.000000 6 X 1.000000 1.733811 2.057156 1.087580 1.055831 7 Cl 6.000000 5.435974 5.878241 7.067352 5.879821 8 H 1.940805 0.962705 2.340779 2.820127 2.340984 6 7 8 6 X 0.000000 7 Cl 6.483122 0.000000 8 H 2.377392 4.473457 0.000000 Interatomic angles: O2-C1-H3=112.0955 O2-C1-H4=106.8474 H3-C1-H4=108.5898 O2-C1-H5=112.0747 H3-C1-H5=108.5321 H4-C1-H5=108.5847 O2-C1-X6= 90. H3-C1-X6=157.9045 H4-C1-X6= 62.502 H5-C1-X6= 60.2908 O2-C1-Cl7= 60.1631 H3-C1-Cl7= 78.3869 H4-C1-Cl7=167.0104 H5-C1-Cl7= 78.4696 X6-C1-Cl7=114.7866 C1-O2-H8=107.8036 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 -3.070633 0.538186 -0.000014 2 8 -2.469776 -0.744417 -0.000056 3 1 -2.801094 1.119708 -0.888953 4 1 -4.150345 0.381556 -0.001073 5 1 -2.802752 1.118471 0.890248 6 17 2.908886 0.042859 -0.000003 7 1 -1.514870 -0.622126 0.000367 ---------------------------------------------------------- Rotational constants (GHZ): 29.9038645 0.9343816 0.9112827 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 68.9250476864 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.51168 -20.46146 -11.18532 -10.23605 -7.70293 Alpha occ. eigenvalues -- -7.70289 -7.70289 -1.26363 -0.83603 -0.74033 Alpha occ. eigenvalues -- -0.59824 -0.52926 -0.50291 -0.41268 -0.35691 Alpha occ. eigenvalues -- -0.15788 -0.15744 -0.15744 Alpha virt. eigenvalues -- 0.15118 0.18280 0.18500 0.20072 0.29089 Alpha virt. eigenvalues -- 0.29499 0.30300 0.31781 0.35172 0.36372 Alpha virt. eigenvalues -- 0.36864 0.39179 0.39692 0.40895 0.41777 Alpha virt. eigenvalues -- 0.47207 0.52700 0.64432 0.64633 0.80148 Alpha virt. eigenvalues -- 0.83183 0.84707 0.84909 0.87489 0.88960 Alpha virt. eigenvalues -- 0.90202 0.95807 1.13635 1.27026 1.32265 Alpha virt. eigenvalues -- 1.32910 1.35752 1.46107 1.46258 1.46261 Alpha virt. eigenvalues -- 1.46281 1.46281 1.46316 1.53130 1.72153 Alpha virt. eigenvalues -- 1.77353 1.79744 1.88038 1.88437 1.88783 Alpha virt. eigenvalues -- 2.02601 2.04228 2.16631 2.38615 2.43835 Alpha virt. eigenvalues -- 2.50373 2.60772 2.80759 2.82552 2.87616 Alpha virt. eigenvalues -- 2.90111 2.90605 2.90873 2.91876 2.91958 Alpha virt. eigenvalues -- 3.08789 3.23846 3.44628 3.56065 3.69107 Alpha virt. eigenvalues -- 3.78113 4.22287 4.26578 4.41473 4.52087 Alpha virt. eigenvalues -- 5.64814 6.00745 6.30121 10.51527 25.13955 Alpha virt. eigenvalues -- 26.93797 26.94175 26.97762 51.69219 219.33781 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.730613 0.147639 0.422046 0.429890 0.422073 0.003286 2 O 0.147639 8.098229 -0.040163 -0.056073 -0.040227 -0.001224 3 H 0.422046 -0.040163 0.604800 -0.037465 -0.039881 -0.000091 4 H 0.429890 -0.056073 -0.037465 0.606012 -0.037489 0.000001 5 H 0.422073 -0.040227 -0.039881 -0.037489 0.604912 -0.000091 6 Cl 0.003286 -0.001224 -0.000091 0.000001 -0.000091 17.992135 7 H -0.012863 0.326544 -0.004833 0.005491 -0.004829 0.001917 7 1 C -0.012863 2 O 0.326544 3 H -0.004833 4 H 0.005491 5 H -0.004829 6 Cl 0.001917 7 H 0.395981 Total atomic charges: 1 1 C -0.142684 2 O -0.434725 3 H 0.095586 4 H 0.089632 5 H 0.095531 6 Cl -0.995933 7 H 0.292592 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.138065 2 O -0.142133 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.995933 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 1156.8753 Charge= -1.0000 electrons Dipole moment (Debye): X= -12.5675 Y= 1.5361 Z= 0.0007 Tot= 12.6610 Quadrupole moment (Debye-Ang): XX= -74.6478 YY= -32.2700 ZZ= -30.9127 XY= -6.2021 XZ= -0.0007 YZ= -0.0011 Octapole moment (Debye-Ang**2): XXX= -145.5282 YYY= -0.9599 ZZZ= 0.0020 XYY= -6.5351 XXY= 12.6784 XXZ= -0.0017 XZZ= -10.6979 YZZ= 0.0174 YYZ= -0.0007 XYZ= 0.0015 Hexadecapole moment (Debye-Ang**3): XXXX= -1887.5855 YYYY= -84.0065 ZZZZ= -46.8947 XXXY= -40.2995 XXXZ= 0.0184 YYYX= -1.6311 YYYZ= -0.0034 ZZZX= -0.0055 ZZZY= 0.0006 XXYY= -288.6879 XXZZ= -271.4790 YYZZ= -21.4592 XXYZ= -0.0014 YYXZ= 0.0015 ZZXY= -0.8304 N-N= 6.892504768639D+01 E-N=-1.511244375313D+03 KE= 5.745228128558D+02 1\1\GINC-SHIVA\POpt\RMP2-FU\6-311+G(d,p)\C1H4Cl1O1(1-)\GLASER\04-Mar-1 998\1\\# MP2(FULL)/6-311+G** OPT=(Z-MATRIX) OPTCYC=100\\MP2(full)/6-31 1+G**, SN2(MeCl by hydroxide)\\-1,1\C\O,1,CO\H,1,ch1,2,hco1\H,1,ch2,2, hco2,3,hcoh1,0\H,1,ch3,2,hco3,3,hcoh2,0\X,1,1.,2,90.,3,180.,0\Cl,1,CCl ,6,clcx,2,clcxo,0\H,2,ho,1,hoc,3,hoch,0\\clcx=114.78656216\hoc=107.803 62946\hcoh1=118.8438264\hcoh2=-122.33044107\clcxo=-56.76876938\hoch=61 .12450511\ch1=1.0959158\ch2=1.09101464\ch3=1.09592706\ho=0.96270537\hc o1=112.09546586\hco2=106.84743551\hco3=112.07473146\CO=1.41636823\CCl= 6.\\Version=SGI-G94RevC.3\HF=-574.6517054\MP2=-575.2425378\RMSD=3.595e -09\RMSF=5.845e-04\Dipole=-2.0434358,-3.700894,-2.6081461\PG=C01 [X(C1 H4Cl1O1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 2 hours 24 minutes 6.4 seconds. File lengths (MBytes): RWF= 270 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94