Entering Gaussian System, Link 0=g94 Input=path2_50_res.com Output=path2_50_res.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-8313.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 8315. 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 28-Feb-1998 *************************************** %chk=/itchy-tmp/path2_50 %mem=16000000 %rwf=/itchy-tmp/path2_50 %d2e=/itchy-tmp/path2_50 %int=/itchy-tmp/path2_50 Default route: MaxDisk=1800000000 ------------------------------------------------------- # MP2(full)/6-311+G** opt=(z-matrix,restart) optcyc=100 ------------------------------------------------------- 1/6=100,10=7,35=1/3(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; GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Restoring state from the checkpoint file "/itchy-tmp/path2_50.chk". Title: MP2(full)/6-311+G**, SN2(MeCl by hydroxide) Route: # MP2(FULL)/6-311+G** OPT=(Z-MATRIX) OPTCYC=100 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a local minimum. Step number 37 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 22 23 24 26 28 27 29 30 31 32 34 33 35 36 37 Trust test= 1.55D+00 RLast= 1.78D-02 DXMaxT set to 7.07D-02 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.49876 hoc -0.06240 0.19551 hcoh1 -0.42139 0.06119 0.58297 hcoh2 -0.34798 0.04171 0.16004 0.49495 clcxo 0.64868 -0.08356 -0.56592 -0.47042 0.89193 hoch 0.34782 -0.05126 -0.31161 -0.25908 0.49781 ch1 -0.00775 0.00232 0.01092 0.00656 -0.01036 ch2 0.00419 0.00201 0.00327 0.00010 0.00733 ch3 -0.03048 0.00258 0.01820 0.01428 -0.04254 ho 0.00905 0.00229 -0.00515 -0.00336 0.00952 hco1 0.04666 -0.02028 -0.09934 0.02832 0.05107 hco2 -0.16000 -0.00073 0.12612 0.05300 -0.21849 hco3 0.04077 0.01139 0.02956 -0.03853 0.05372 CO 0.07405 -0.00467 -0.07635 -0.04793 0.10133 CCl -0.00046 -0.00017 -0.00064 -0.00057 -0.00027 hoch ch1 ch2 ch3 ho hoch 0.29273 ch1 -0.00481 0.35187 ch2 0.00391 0.00152 0.35189 ch3 -0.02681 0.00076 0.00031 0.35437 ho 0.00455 0.00118 0.00118 0.00025 0.55925 hco1 0.02207 -0.00882 -0.00711 -0.00909 0.00069 hco2 -0.11375 -0.00695 -0.00981 0.00175 -0.00118 hco3 0.01084 0.00060 0.00225 -0.00095 -0.00197 CO 0.05889 -0.00358 -0.00314 -0.00202 -0.00179 CCl 0.00139 -0.00030 -0.00026 -0.00021 -0.00003 hco1 hco2 hco3 CO CCl hco1 0.38019 hco2 0.02025 0.42840 hco3 0.06307 0.03772 0.42955 CO 0.04404 0.02162 -0.01855 0.40029 CCl 0.00016 -0.00001 0.00018 0.00100 0.00348 Eigenvalues --- 0.00258 0.03143 0.05712 0.18057 0.24732 Eigenvalues --- 0.31760 0.35022 0.35241 0.35531 0.41771 Eigenvalues --- 0.47295 0.50347 0.55930 2.364671000.00000 RFO step: Lambda=-1.89114353D-05. Quartic linear search produced a step of 2.08105. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.54289 -0.00234 -0.00684 0.02386 0.01701 2.55991 hoc 1.85343 0.00029 0.00079 0.00031 0.00110 1.85453 hcoh1 2.09281 0.00172 -0.00397 -0.00023 -0.00420 2.08861 hcoh2 -2.11245 0.00142 -0.00367 0.00003 -0.00364 -2.11609 clcxo 1.14304 -0.00300 -0.01858 -0.03135 -0.04993 1.09312 hoch -0.61223 -0.00123 0.03062 0.01825 0.04887 -0.56336 ch1 2.06605 0.00004 -0.00004 -0.00008 -0.00011 2.06594 ch2 2.07257 -0.00001 0.00012 0.00006 0.00018 2.07274 ch3 2.06214 0.00014 0.00011 0.00005 0.00016 2.06230 ho 1.81987 -0.00003 0.00005 -0.00001 0.00003 1.81990 hco1 1.95051 -0.00014 0.00051 -0.00048 0.00003 1.95054 hco2 1.93801 0.00065 -0.00193 -0.00046 -0.00239 1.93562 hco3 1.88102 -0.00003 0.00246 0.00096 0.00342 1.88444 CO 2.68578 -0.00039 -0.00019 0.00004 -0.00015 2.68563 CCl 9.44863 -0.00302 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.003000 0.000450 NO RMS Force 0.001245 0.000300 NO Maximum Displacement 0.049925 0.001800 NO RMS Displacement 0.018655 0.001200 NO Predicted change in Energy=-1.975493D-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 1.421172( 1) 3 3 H 1 1.093250( 2) 2 111.758( 8) 4 4 H 1 1.096849( 3) 2 110.903( 9) 3 119.669( 14) 0 5 5 H 1 1.091320( 4) 2 107.970( 10) 3 -121.243( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 5.000000( 6) 6 146.672( 12) 2 62.631( 17) 0 8 7 H 2 0.963048( 7) 1 106.256( 13) 3 -32.278( 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 1.421172 3 1 1.015364 0.000000 -0.405253 4 1 -0.507190 -0.890332 -0.391338 5 1 -0.538422 0.887533 -0.336698 6 -1 -1.000000 0.000000 0.000000 7 17 4.177693 -2.439656 1.262917 8 1 0.781670 -0.493734 1.690765 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421172 0.000000 3 H 1.093250 2.089687 0.000000 4 H 1.096849 2.082097 1.763818 0.000000 5 H 1.091320 2.041499 1.790717 1.778979 0.000000 6 X 1.000000 1.737737 2.055705 1.090275 1.055526 7 Cl 5.000000 4.840463 4.328399 5.204334 5.989215 8 H 1.927036 0.963048 2.166029 2.480646 2.785884 6 7 8 6 X 0.000000 7 Cl 5.861347 0.000000 8 H 2.505356 3.937339 0.000000 Interatomic angles: O2-C1-H3=111.758 O2-C1-H4=110.9028 H3-C1-H4=107.29 O2-C1-H5=107.9703 H3-C1-H5=110.1119 H4-C1-H5=108.7797 O2-C1-X6= 90. H3-C1-X6=158.242 H4-C1-X6= 62.4575 H5-C1-X6= 60.4378 O2-C1-Cl7= 75.3696 H3-C1-Cl7= 46.9698 H4-C1-Cl7= 94.6123 H5-C1-Cl7=152.4954 X6-C1-Cl7=146.672 C1-O2-H8=106.2565 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 -2.482355 -0.625669 -0.002990 2 8 -2.291018 0.782563 -0.001488 3 1 -1.667901 -1.144760 -0.515242 4 1 -2.524526 -1.015966 1.021202 5 1 -3.431709 -0.835943 -0.498462 6 17 2.481504 -0.025594 -0.000520 7 1 -1.339162 0.925269 0.031189 ---------------------------------------------------------- Rotational constants (GHZ): 25.4701621 1.2765106 1.2248391 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 73.5551145165 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.792D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.654305284 A.U. after 13 cycles Convg = 0.5300D-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= 35037088 words. Actual scratch disk usage= 34599899 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 = 0.1902939833D-01 E2= -0.6927738981D-01 alpha-beta T2 = 0.1156486130D+00 E2= -0.4528881032D+00 beta-beta T2 = 0.1902939833D-01 E2= -0.6927738981D-01 ANorm= 0.1074107727D+01 E2 = -0.5914428828D+00 EUMP2 = -0.57524574816688D+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 0.000681062 -0.005724194 0.000781329 2 8 0.002728431 0.001045684 -0.000498490 3 1 0.000063826 0.002671521 0.000055177 4 1 -0.000792922 0.000621724 -0.000335654 5 1 0.000602010 0.000560997 0.000015484 6 17 -0.002729056 0.001599499 -0.000184577 7 1 -0.000553351 -0.000775231 0.000166731 ------------------------------------------------------------------- Cartesian Forces: Max 0.005724194 RMS 0.001725876 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000332( 1) 3 H 1 0.000039( 2) 2 -0.000155( 8) 4 H 1 -0.000018( 3) 2 0.000759( 9) 3 0.001930( 14) 0 5 H 1 0.000154( 4) 2 -0.000137( 10) 3 0.001580( 15) 0 X 1 0.000000( 5) 2 0.005056( 11) 3 -0.000046( 16) 0 6 Cl 1 -0.003107( 6) 6 -0.002284( 12) 2 -0.002966( 17) 0 7 H 2 -0.000005( 7) 1 0.000319( 13) 3 -0.001661( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005055892 RMS 0.001811581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 38 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 23 24 26 28 27 29 30 31 32 34 33 35 36 37 38 Trust test= 1.22D+00 RLast= 7.23D-02 DXMaxT set to 1.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.48455 hoc -0.05754 0.19468 hcoh1 -0.40982 0.05802 0.57384 hcoh2 -0.33920 0.03904 0.15184 0.48755 clcxo 0.61116 -0.07543 -0.53346 -0.44323 0.81577 hoch 0.37478 -0.05347 -0.33509 -0.27774 0.51673 ch1 -0.00728 0.00223 0.01061 0.00630 -0.00951 ch2 0.00455 0.00204 0.00344 0.00027 0.00709 ch3 -0.02869 0.00223 0.01695 0.01321 -0.03911 ho 0.00926 0.00236 -0.00480 -0.00305 0.00912 hco1 0.04835 -0.02024 -0.09999 0.02781 0.05097 hco2 -0.15750 -0.00170 0.12433 0.05131 -0.20850 hco3 0.04564 0.01108 0.02774 -0.03988 0.05598 CO 0.06948 -0.00379 -0.07333 -0.04536 0.09327 CCl -0.00061 -0.00018 -0.00071 -0.00063 -0.00031 hoch ch1 ch2 ch3 ho hoch 0.34335 ch1 -0.00523 0.35186 ch2 0.00406 0.00152 0.35189 ch3 -0.02818 0.00072 0.00033 0.35423 ho 0.00462 0.00119 0.00118 0.00028 0.55924 hco1 0.02533 -0.00883 -0.00710 -0.00909 0.00070 hco2 -0.12429 -0.00703 -0.00977 0.00140 -0.00110 hco3 0.01403 0.00055 0.00223 -0.00109 -0.00199 CO 0.06235 -0.00349 -0.00317 -0.00166 -0.00185 CCl 0.00152 -0.00030 -0.00026 -0.00021 -0.00003 hco1 hco2 hco3 CO CCl hco1 0.38042 hco2 0.01985 0.42834 hco3 0.06329 0.03688 0.42953 CO 0.04411 0.02243 -0.01811 0.39938 CCl 0.00016 -0.00003 0.00020 0.00100 0.00348 Eigenvalues --- 0.00366 0.02958 0.05767 0.18060 0.24731 Eigenvalues --- 0.31759 0.35022 0.35241 0.35531 0.41752 Eigenvalues --- 0.47296 0.50346 0.55931 2.307051000.00000 RFO step: Lambda=-1.11184342D-05. Quartic linear search produced a step of 0.54689. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.55991 -0.00228 0.00931 -0.00243 0.00688 2.56679 hoc 1.85453 0.00032 0.00060 0.00023 0.00083 1.85536 hcoh1 2.08861 0.00193 -0.00230 0.00125 -0.00104 2.08757 hcoh2 -2.11609 0.00158 -0.00199 0.00102 -0.00098 -2.11707 clcxo 1.09312 -0.00297 -0.02730 0.00234 -0.02496 1.06815 hoch -0.56336 -0.00166 0.02673 -0.00410 0.02262 -0.54074 ch1 2.06594 0.00004 -0.00006 0.00002 -0.00004 2.06590 ch2 2.07274 -0.00002 0.00010 -0.00002 0.00008 2.07282 ch3 2.06230 0.00015 0.00008 0.00009 0.00018 2.06248 ho 1.81990 -0.00001 0.00002 0.00006 0.00008 1.81998 hco1 1.95054 -0.00015 0.00002 0.00015 0.00017 1.95071 hco2 1.93562 0.00076 -0.00131 0.00051 -0.00079 1.93483 hco3 1.88444 -0.00014 0.00187 -0.00042 0.00145 1.88589 CO 2.68563 -0.00033 -0.00008 0.00004 -0.00004 2.68559 CCl 9.44863 -0.00311 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.002966 0.000450 NO RMS Force 0.001305 0.000300 NO Maximum Displacement 0.024964 0.001800 NO RMS Displacement 0.008899 0.001200 NO Predicted change in Energy=-9.110892D-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 1.421152( 1) 3 3 H 1 1.093227( 2) 2 111.768( 8) 4 4 H 1 1.096890( 3) 2 110.857( 9) 3 119.609( 14) 0 5 5 H 1 1.091415( 4) 2 108.053( 10) 3 -121.299( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 5.000000( 6) 6 147.066( 12) 2 61.201( 17) 0 8 7 H 2 0.963092( 7) 1 106.304( 13) 3 -30.982( 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 1.421152 3 1 1.015275 0.000000 -0.405413 4 1 -0.506432 -0.891164 -0.390539 5 1 -0.539081 0.886667 -0.338232 6 -1 -1.000000 0.000000 0.000000 7 17 4.196492 -2.382130 1.309546 8 1 0.792481 -0.475831 1.691529 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421152 0.000000 3 H 1.093227 2.089767 0.000000 4 H 1.096890 2.081555 1.763516 0.000000 5 H 1.091415 2.042600 1.790730 1.778900 0.000000 6 X 1.000000 1.737720 2.055650 1.091010 1.055000 7 Cl 5.000000 4.826753 4.328483 5.218310 5.985470 8 H 1.927618 0.963092 2.161763 2.488913 2.783772 6 7 8 6 X 0.000000 7 Cl 5.864553 0.000000 8 H 2.510114 3.920099 0.000000 Interatomic angles: O2-C1-H3=111.7675 O2-C1-H4=110.8574 H3-C1-H4=107.262 O2-C1-H5=108.0533 H3-C1-H5=110.1076 H4-C1-H5=108.7626 O2-C1-X6= 90. H3-C1-X6=158.2325 H4-C1-X6= 62.5033 H5-C1-X6= 60.4009 O2-C1-Cl7= 74.8166 H3-C1-Cl7= 46.9743 H4-C1-Cl7= 95.3755 H5-C1-Cl7=151.9782 X6-C1-Cl7=147.0661 C1-O2-H8=106.3043 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 -2.486056 -0.623123 -0.003239 2 8 -2.280106 0.783023 -0.000348 3 1 -1.671026 -1.151203 -0.505237 4 1 -2.543469 -1.011527 1.020975 5 1 -3.431864 -0.825398 -0.508925 6 17 2.478244 -0.026700 -0.000436 7 1 -1.326602 0.916584 0.022822 ---------------------------------------------------------- Rotational constants (GHZ): 25.5393971 1.2799703 1.2281810 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 73.6022423448 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.778D-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) = -574.654310009 A.U. after 8 cycles Convg = 0.9683D-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= 35037088 words. Actual scratch disk usage= 34599899 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 = 0.1903059407D-01 E2= -0.6927996893D-01 alpha-beta T2 = 0.1156517199D+00 E2= -0.4528925171D+00 beta-beta T2 = 0.1903059407D-01 E2= -0.6927996893D-01 ANorm= 0.1074110287D+01 E2 = -0.5914524550D+00 EUMP2 = -0.57524576246418D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.77D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000692786 -0.005853350 0.000782374 2 8 0.002796602 0.001212139 -0.000496388 3 1 0.000066285 0.002712496 0.000076071 4 1 -0.000794433 0.000633607 -0.000323489 5 1 0.000619269 0.000571440 0.000045235 6 17 -0.002772742 0.001601861 -0.000223563 7 1 -0.000607767 -0.000878193 0.000139761 ------------------------------------------------------------------- Cartesian Forces: Max 0.005853350 RMS 0.001767049 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000357( 1) 3 H 1 0.000033( 2) 2 -0.000197( 8) 4 H 1 -0.000033( 3) 2 0.000743( 9) 3 0.001944( 14) 0 5 H 1 0.000144( 4) 2 -0.000195( 10) 3 0.001620( 15) 0 X 1 0.000000( 5) 2 0.005089( 11) 3 -0.000221( 16) 0 6 Cl 1 -0.003149( 6) 6 -0.002257( 12) 2 -0.002958( 17) 0 7 H 2 -0.000027( 7) 1 0.000279( 13) 3 -0.001862( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005088751 RMS 0.001832302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 39 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 24 26 28 27 29 30 31 32 34 33 35 36 37 38 39 Trust test= 1.57D+00 RLast= 3.45D-02 DXMaxT set to 1.03D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.48617 hoc -0.05473 0.19395 hcoh1 -0.40579 0.05505 0.56747 hcoh2 -0.33580 0.03657 0.14646 0.48301 clcxo 0.57452 -0.06724 -0.49722 -0.41303 0.72158 hoch 0.40551 -0.05488 -0.35875 -0.29729 0.52575 ch1 -0.00723 0.00216 0.01040 0.00612 -0.00878 ch2 0.00450 0.00207 0.00344 0.00026 0.00664 ch3 -0.02768 0.00192 0.01584 0.01229 -0.03550 ho 0.00926 0.00241 -0.00467 -0.00294 0.00866 hco1 0.04944 -0.02017 -0.10076 0.02718 0.04934 hco2 -0.15772 -0.00260 0.12334 0.05045 -0.19668 hco3 0.04844 0.01083 0.02489 -0.04225 0.05716 CO 0.06772 -0.00304 -0.07092 -0.04334 0.08500 CCl -0.00061 -0.00018 -0.00071 -0.00063 -0.00034 hoch ch1 ch2 ch3 ho hoch 0.39634 ch1 -0.00556 0.35185 ch2 0.00453 0.00152 0.35189 ch3 -0.02932 0.00069 0.00034 0.35410 ho 0.00491 0.00119 0.00118 0.00030 0.55924 hco1 0.02907 -0.00884 -0.00708 -0.00909 0.00072 hco2 -0.13479 -0.00708 -0.00979 0.00109 -0.00107 hco3 0.01955 0.00051 0.00228 -0.00125 -0.00195 CO 0.06555 -0.00343 -0.00319 -0.00136 -0.00190 CCl 0.00155 -0.00030 -0.00026 -0.00021 -0.00003 hco1 hco2 hco3 CO CCl hco1 0.38060 hco2 0.01943 0.42850 hco3 0.06362 0.03573 0.43004 CO 0.04417 0.02305 -0.01767 0.39871 CCl 0.00016 -0.00003 0.00021 0.00100 0.00348 Eigenvalues --- 0.00218 0.03077 0.05800 0.18059 0.24730 Eigenvalues --- 0.31758 0.35022 0.35241 0.35530 0.41731 Eigenvalues --- 0.47295 0.50342 0.55931 2.256111000.00000 RFO step: Lambda=-1.81722865D-05. Quartic linear search produced a step of 2.67267. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.56679 -0.00226 0.01839 -0.00648 0.01190 2.57869 hoc 1.85536 0.00028 0.00223 -0.00131 0.00092 1.85628 hcoh1 2.08757 0.00194 -0.00279 0.00127 -0.00152 2.08605 hcoh2 -2.11707 0.00162 -0.00261 0.00134 -0.00127 -2.11834 clcxo 1.06815 -0.00296 -0.06672 0.02435 -0.04237 1.02578 hoch -0.54074 -0.00186 0.06046 -0.02929 0.03117 -0.50957 ch1 2.06590 0.00003 -0.00012 0.00002 -0.00009 2.06580 ch2 2.07282 -0.00003 0.00020 -0.00018 0.00002 2.07284 ch3 2.06248 0.00014 0.00048 -0.00028 0.00020 2.06268 ho 1.81998 -0.00003 0.00022 -0.00015 0.00007 1.82005 hco1 1.95071 -0.00020 0.00044 -0.00044 0.00000 1.95071 hco2 1.93483 0.00074 -0.00212 0.00086 -0.00126 1.93356 hco3 1.88589 -0.00020 0.00387 -0.00191 0.00197 1.88785 CO 2.68559 -0.00036 -0.00010 -0.00006 -0.00016 2.68542 CCl 9.44863 -0.00315 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.002958 0.000450 NO RMS Force 0.001325 0.000300 NO Maximum Displacement 0.042374 0.001800 NO RMS Displacement 0.013950 0.001200 NO Predicted change in Energy=-2.604778D-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 1.421064( 1) 3 3 H 1 1.093176( 2) 2 111.768( 8) 4 4 H 1 1.096902( 3) 2 110.785( 9) 3 119.522( 14) 0 5 5 H 1 1.091523( 4) 2 108.166( 10) 3 -121.372( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 5.000000( 6) 6 147.748( 12) 2 58.773( 17) 0 8 7 H 2 0.963130( 7) 1 106.357( 13) 3 -29.196( 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 1.421064 3 1 1.015229 0.000000 -0.405396 4 1 -0.505326 -0.892371 -0.389249 5 1 -0.539914 0.885498 -0.340308 6 -1 -1.000000 0.000000 0.000000 7 17 4.228549 -2.281643 1.383286 8 1 0.806741 -0.450797 1.692302 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421064 0.000000 3 H 1.093176 2.089652 0.000000 4 H 1.096902 2.080604 1.763143 0.000000 5 H 1.091523 2.044027 1.790757 1.778879 0.000000 6 X 1.000000 1.737649 2.055600 1.092036 1.054322 7 Cl 5.000000 4.804992 4.327898 5.242282 5.978277 8 H 1.928194 0.963130 2.155694 2.499872 2.780407 6 7 8 6 X 0.000000 7 Cl 5.870017 0.000000 8 H 2.516230 3.893104 0.000000 Interatomic angles: O2-C1-H3=111.7676 O2-C1-H4=110.785 H3-C1-H4=107.2318 O2-C1-H5=108.1661 H3-C1-H5=110.1057 H4-C1-H5=108.752 O2-C1-X6= 90. H3-C1-X6=158.2324 H4-C1-X6= 62.5687 H5-C1-X6= 60.3538 O2-C1-Cl7= 73.9392 H3-C1-Cl7= 46.9363 H4-C1-Cl7= 96.6925 H5-C1-Cl7=151.0183 X6-C1-Cl7=147.7481 C1-O2-H8=106.357 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 -2.491912 -0.618952 -0.003505 2 8 -2.262801 0.783515 0.000732 3 1 -1.675365 -1.161656 -0.486989 4 1 -2.575643 -1.002777 1.020635 5 1 -3.430562 -0.808850 -0.527239 6 17 2.473093 -0.028430 -0.000366 7 1 -1.307117 0.902183 0.014987 ---------------------------------------------------------- Rotational constants (GHZ): 25.6619834 1.2854470 1.2335066 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 73.6797780010 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.758D-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) = -574.654325973 A.U. after 9 cycles Convg = 0.5727D-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= 35037088 words. Actual scratch disk usage= 34599885 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 = 0.1903218549D-01 E2= -0.6928419941D-01 alpha-beta T2 = 0.1156537167D+00 E2= -0.4528978518D+00 beta-beta T2 = 0.1903218549D-01 E2= -0.6928419941D-01 ANorm= 0.1074112698D+01 E2 = -0.5914662506D+00 EUMP2 = -0.57524579222316D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000737582 -0.005999669 0.000820634 2 8 0.002851011 0.001405369 -0.000475309 3 1 0.000075200 0.002771144 0.000074823 4 1 -0.000821943 0.000640355 -0.000345018 5 1 0.000632426 0.000586807 0.000053810 6 17 -0.002851474 0.001585866 -0.000289289 7 1 -0.000622802 -0.000989873 0.000160348 ------------------------------------------------------------------- Cartesian Forces: Max 0.005999669 RMS 0.001816697 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000315( 1) 3 H 1 0.000042( 2) 2 -0.000201( 8) 4 H 1 -0.000020( 3) 2 0.000781( 9) 3 0.001998( 14) 0 5 H 1 0.000146( 4) 2 -0.000216( 10) 3 0.001657( 15) 0 X 1 0.000000( 5) 2 0.005142( 11) 3 -0.000378( 16) 0 6 Cl 1 -0.003215( 6) 6 -0.002343( 12) 2 -0.002898( 17) 0 7 H 2 -0.000013( 7) 1 0.000311( 13) 3 -0.002040( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005142194 RMS 0.001865228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 40 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 24 26 28 27 29 30 31 32 34 33 35 36 37 38 39 40 Trust test= 1.14D+00 RLast= 5.40D-02 DXMaxT set to 1.46D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.48469 hoc -0.05250 0.19344 hcoh1 -0.40646 0.05356 0.57048 hcoh2 -0.33665 0.03536 0.14911 0.48533 clcxo 0.52427 -0.05877 -0.45723 -0.38009 0.60590 hoch 0.44442 -0.05800 -0.39447 -0.32710 0.52717 ch1 -0.00726 0.00213 0.01041 0.00614 -0.00798 ch2 0.00458 0.00208 0.00335 0.00019 0.00619 ch3 -0.02708 0.00172 0.01549 0.01201 -0.03183 ho 0.00951 0.00242 -0.00471 -0.00297 0.00838 hco1 0.05004 -0.02009 -0.10157 0.02649 0.04592 hco2 -0.15906 -0.00304 0.12551 0.05231 -0.18239 hco3 0.05152 0.01050 0.02125 -0.04530 0.05693 CO 0.06690 -0.00259 -0.07005 -0.04263 0.07668 CCl -0.00065 -0.00017 -0.00074 -0.00065 -0.00043 hoch ch1 ch2 ch3 ho hoch 0.47031 ch1 -0.00622 0.35185 ch2 0.00503 0.00152 0.35189 ch3 -0.03129 0.00068 0.00034 0.35404 ho 0.00529 0.00119 0.00118 0.00030 0.55924 hco1 0.03327 -0.00886 -0.00707 -0.00909 0.00074 hco2 -0.14980 -0.00705 -0.00983 0.00103 -0.00111 hco3 0.02694 0.00044 0.00233 -0.00146 -0.00191 CO 0.07011 -0.00340 -0.00319 -0.00120 -0.00190 CCl 0.00164 -0.00030 -0.00026 -0.00021 -0.00003 hco1 hco2 hco3 CO CCl hco1 0.38072 hco2 0.01903 0.42972 hco3 0.06398 0.03426 0.43077 CO 0.04421 0.02318 -0.01720 0.39834 CCl 0.00016 -0.00004 0.00021 0.00100 0.00348 Maximum step size ( 0.146) exceeded in linear search. -- Step size scaled by 0.950 -- Skip Quadratic or steepest descent search. Quartic linear search produced a step of 2.80142. Steepest descent instead of Quadratic search. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.57869 -0.00234 0.03334 -0.00129 0.03205 2.61074 hoc 1.85628 0.00031 0.00257 0.00020 0.00278 1.85906 hcoh1 2.08605 0.00200 -0.00426 0.00108 -0.00318 2.08287 hcoh2 -2.11834 0.00166 -0.00356 0.00088 -0.00268 -2.12102 clcxo 1.02578 -0.00290 -0.11871 -0.00138 -0.12008 0.90570 hoch -0.50957 -0.00204 0.08732 -0.00127 0.08605 -0.42351 ch1 2.06580 0.00004 -0.00026 0.00003 -0.00023 2.06557 ch2 2.07284 -0.00002 0.00006 0.00001 0.00007 2.07292 ch3 2.06268 0.00015 0.00057 0.00008 0.00065 2.06333 ho 1.82005 -0.00001 0.00020 0.00001 0.00021 1.82027 hco1 1.95071 -0.00020 0.00000 -0.00011 -0.00011 1.95061 hco2 1.93356 0.00078 -0.00354 0.00044 -0.00309 1.93047 hco3 1.88785 -0.00022 0.00551 -0.00014 0.00538 1.89323 CO 2.68542 -0.00031 -0.00046 -0.00010 -0.00056 2.68486 CCl 9.44863 -0.00322 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.002898 0.000450 NO RMS Force 0.001355 0.000300 NO Maximum Displacement 0.120084 0.001800 NO RMS Displacement 0.039087 0.001200 NO Predicted change in Energy=-6.612702D-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 1.420769( 1) 3 3 H 1 1.093054( 2) 2 111.762( 8) 4 4 H 1 1.096941( 3) 2 110.608( 9) 3 119.340( 14) 0 5 5 H 1 1.091866( 4) 2 108.474( 10) 3 -121.525( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 5.000000( 6) 6 149.584( 12) 2 51.893( 17) 0 8 7 H 2 0.963243( 7) 1 106.516( 13) 3 -24.265( 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 1.420769 3 1 1.015158 0.000000 -0.405244 4 1 -0.503091 -0.895051 -0.386088 5 1 -0.541490 0.882753 -0.345988 6 -1 -1.000000 0.000000 0.000000 7 17 4.311881 -1.991798 1.562184 8 1 0.841910 -0.379525 1.694604 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420769 0.000000 3 H 1.093054 2.089226 0.000000 4 H 1.096941 2.078208 1.762544 0.000000 5 H 1.091866 2.047900 1.790507 1.778670 0.000000 6 X 1.000000 1.737407 2.055501 1.094120 1.053182 7 Cl 5.000000 4.751797 4.325092 5.308726 5.954777 8 H 1.929905 0.963243 2.140891 2.530627 2.769685 6 7 8 6 X 0.000000 7 Cl 5.884196 0.000000 8 H 2.531473 3.828532 0.000000 Interatomic angles: O2-C1-H3=111.7615 O2-C1-H4=110.6077 H3-C1-H4=107.1849 O2-C1-H5=108.4742 H3-C1-H5=110.0663 H4-C1-H5=108.7054 O2-C1-X6= 90. H3-C1-X6=158.2385 H4-C1-X6= 62.7012 H5-C1-X6= 60.2689 O2-C1-Cl7= 71.7939 H3-C1-Cl7= 46.7577 H4-C1-Cl7=100.3953 H5-C1-Cl7=148.0759 X6-C1-Cl7=149.5844 C1-O2-H8=106.5161 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 -2.506162 -0.608026 -0.004056 2 8 -2.220542 0.783718 0.003327 3 1 -1.684788 -1.188014 -0.432690 4 1 -2.663665 -0.975262 1.017517 5 1 -3.419788 -0.770679 -0.579384 6 17 2.460613 -0.032588 -0.000184 7 1 -1.260883 0.866360 -0.004591 ---------------------------------------------------------- Rotational constants (GHZ): 26.0109052 1.2987669 1.2465869 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 73.8721585758 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.704D-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) = -574.654342145 A.U. after 10 cycles Convg = 0.3704D-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= 35190397 words. Actual scratch disk usage= 34751590 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 = 0.1903613769D-01 E2= -0.6929508003D-01 alpha-beta T2 = 0.1156581558D+00 E2= -0.4529108864D+00 beta-beta T2 = 0.1903613769D-01 E2= -0.6929508003D-01 ANorm= 0.1074118444D+01 E2 = -0.5915010464D+00 EUMP2 = -0.57524584319127D+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= 3.07D-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 0.000884198 -0.006186734 0.000824592 2 8 0.002922917 0.001787788 -0.000344097 3 1 0.000082152 0.002831233 0.000060199 4 1 -0.000846271 0.000657557 -0.000323856 5 1 0.000660088 0.000629570 0.000060345 6 17 -0.003055062 0.001507936 -0.000464230 7 1 -0.000648021 -0.001227350 0.000187048 ------------------------------------------------------------------- Cartesian Forces: Max 0.006186734 RMS 0.001896048 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000157( 1) 3 H 1 0.000054( 2) 2 -0.000178( 8) 4 H 1 -0.000034( 3) 2 0.000744( 9) 3 0.002057( 14) 0 5 H 1 0.000163( 4) 2 -0.000243( 10) 3 0.001745( 15) 0 X 1 0.000000( 5) 2 0.005236( 11) 3 -0.000788( 16) 0 6 Cl 1 -0.003380( 6) 6 -0.002611( 12) 2 -0.002704( 17) 0 7 H 2 -0.000030( 7) 1 0.000371( 13) 3 -0.002417( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005236176 RMS 0.001937291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 41 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 26 28 27 29 30 31 34 33 35 36 37 38 40 41 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.48248 hoc -0.05153 0.19324 hcoh1 -0.40624 0.05293 0.57179 hcoh2 -0.33658 0.03485 0.15030 0.48640 clcxo 0.49963 -0.05512 -0.43797 -0.36423 0.55537 hoch 0.45897 -0.05901 -0.40862 -0.33895 0.52125 ch1 -0.00725 0.00211 0.01043 0.00615 -0.00762 ch2 0.00459 0.00209 0.00331 0.00015 0.00581 ch3 -0.02681 0.00165 0.01537 0.01192 -0.03013 ho 0.00956 0.00242 -0.00482 -0.00306 0.00802 hco1 0.05018 -0.02005 -0.10186 0.02624 0.04402 hco2 -0.15944 -0.00322 0.12638 0.05307 -0.17559 hco3 0.05300 0.01040 0.01991 -0.04642 0.05647 CO 0.06626 -0.00241 -0.06976 -0.04241 0.07292 CCl -0.00065 -0.00017 -0.00073 -0.00065 -0.00038 hoch ch1 ch2 ch3 ho hoch 0.50066 ch1 -0.00647 0.35186 ch2 0.00536 0.00152 0.35189 ch3 -0.03210 0.00068 0.00034 0.35401 ho 0.00572 0.00119 0.00118 0.00030 0.55924 hco1 0.03498 -0.00886 -0.00707 -0.00909 0.00075 hco2 -0.15555 -0.00703 -0.00985 0.00101 -0.00116 hco3 0.02976 0.00042 0.00236 -0.00154 -0.00188 CO 0.07184 -0.00340 -0.00319 -0.00114 -0.00190 CCl 0.00158 -0.00030 -0.00026 -0.00021 -0.00003 hco1 hco2 hco3 CO CCl hco1 0.38076 hco2 0.01888 0.43020 hco3 0.06413 0.03372 0.43101 CO 0.04421 0.02322 -0.01702 0.39820 CCl 0.00016 -0.00004 0.00021 0.00100 0.00348 Eigenvalues --- 0.00230 0.03027 0.05802 0.18058 0.24729 Eigenvalues --- 0.31757 0.35022 0.35240 0.35530 0.41716 Eigenvalues --- 0.47291 0.50340 0.55930 2.200381000.00000 RFO step: Lambda=-1.86691432D-05. Quartic linear search produced a step of 0.33272. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.61074 -0.00261 0.01066 -0.01586 -0.00520 2.60554 hoc 1.85906 0.00037 0.00092 -0.00013 0.00080 1.85985 hcoh1 2.08287 0.00206 -0.00106 -0.00086 -0.00192 2.08095 hcoh2 -2.12102 0.00175 -0.00089 -0.00079 -0.00169 -2.12270 clcxo 0.90570 -0.00270 -0.03995 0.02631 -0.01364 0.89205 hoch -0.42351 -0.00242 0.02863 -0.01927 0.00936 -0.41415 ch1 2.06557 0.00005 -0.00008 0.00011 0.00003 2.06560 ch2 2.07292 -0.00003 0.00002 -0.00002 0.00000 2.07292 ch3 2.06333 0.00016 0.00022 -0.00016 0.00005 2.06338 ho 1.82027 -0.00003 0.00007 0.00002 0.00009 1.82035 hco1 1.95061 -0.00018 -0.00003 0.00024 0.00020 1.95081 hco2 1.93047 0.00074 -0.00103 -0.00004 -0.00107 1.92940 hco3 1.89323 -0.00024 0.00179 -0.00080 0.00099 1.89422 CO 2.68486 -0.00016 -0.00019 0.00074 0.00056 2.68542 CCl 9.44863 -0.00338 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.002704 0.000450 NO RMS Force 0.001416 0.000300 NO Maximum Displacement 0.013642 0.001800 NO RMS Displacement 0.004549 0.001200 NO Predicted change in Energy=-1.294137D-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 1.421063( 1) 3 3 H 1 1.093070( 2) 2 111.773( 8) 4 4 H 1 1.096943( 3) 2 110.546( 9) 3 119.229( 14) 0 5 5 H 1 1.091893( 4) 2 108.531( 10) 3 -121.622( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 5.000000( 6) 6 149.287( 12) 2 51.111( 17) 0 8 7 H 2 0.963290( 7) 1 106.562( 13) 3 -23.729( 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 1.421063 3 1 1.015091 0.000000 -0.405453 4 1 -0.501572 -0.896378 -0.384988 5 1 -0.542810 0.881567 -0.347024 6 -1 -1.000000 0.000000 0.000000 7 17 4.298669 -1.987716 1.603256 8 1 0.845266 -0.371559 1.695647 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421063 0.000000 3 H 1.093070 2.089634 0.000000 4 H 1.096943 2.077712 1.761869 0.000000 5 H 1.091893 2.048886 1.790987 1.778829 0.000000 6 X 1.000000 1.737648 2.055477 1.095509 1.051955 7 Cl 5.000000 4.739490 4.332183 5.309091 5.956199 8 H 1.930738 0.963290 2.140448 2.533466 2.769402 6 7 8 6 X 0.000000 7 Cl 5.881950 0.000000 8 H 2.533433 3.813986 0.000000 Interatomic angles: O2-C1-H3=111.773 O2-C1-H4=110.5463 H3-C1-H4=107.1241 O2-C1-H5=108.5311 H3-C1-H5=110.107 H4-C1-H5=108.7175 O2-C1-X6= 90. H3-C1-X6=158.227 H4-C1-X6= 62.7905 H5-C1-X6= 60.1898 O2-C1-Cl7= 71.2977 H3-C1-Cl7= 47.1984 H4-C1-Cl7=100.4158 H5-C1-Cl7=148.2414 X6-C1-Cl7=149.2867 C1-O2-H8=106.5617 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 -2.509459 -0.605583 -0.004328 2 8 -2.210793 0.783713 0.004311 3 1 -1.693835 -1.192976 -0.433897 4 1 -2.667791 -0.971690 1.017524 5 1 -3.425732 -0.760000 -0.577764 6 17 2.457706 -0.033517 -0.000104 7 1 -1.250541 0.858249 -0.012609 ---------------------------------------------------------- Rotational constants (GHZ): 26.0914730 1.3018683 1.2496257 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 73.9107703565 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.696D-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) = -574.654344515 A.U. after 9 cycles Convg = 0.2926D-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= 35190397 words. Actual scratch disk usage= 34751590 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 = 0.1903834785D-01 E2= -0.6929724020D-01 alpha-beta T2 = 0.1156701414D+00 E2= -0.4529233227D+00 beta-beta T2 = 0.1903834785D-01 E2= -0.6929724020D-01 ANorm= 0.1074126081D+01 E2 = -0.5915178031D+00 EUMP2 = -0.57524586231782D+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 0.000935749 -0.006479280 0.001082810 2 8 0.002911711 0.001985948 -0.000555003 3 1 0.000078855 0.002937054 0.000087258 4 1 -0.000904285 0.000700314 -0.000358936 5 1 0.000701232 0.000646682 0.000094865 6 17 -0.003069743 0.001539747 -0.000503737 7 1 -0.000653518 -0.001330464 0.000152742 ------------------------------------------------------------------- Cartesian Forces: Max 0.006479280 RMS 0.001976333 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000402( 1) 3 H 1 0.000041( 2) 2 -0.000228( 8) 4 H 1 -0.000033( 3) 2 0.000820( 9) 3 0.002196( 14) 0 5 H 1 0.000143( 4) 2 -0.000306( 10) 3 0.001832( 15) 0 X 1 0.000000( 5) 2 0.005208( 11) 3 -0.000977( 16) 0 6 Cl 1 -0.003413( 6) 6 -0.002509( 12) 2 -0.002773( 17) 0 7 H 2 -0.000017( 7) 1 0.000299( 13) 3 -0.002584( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005208438 RMS 0.001967236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 42 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 28 27 29 30 31 34 33 35 36 37 38 39 40 41 42 Trust test= 1.48D+00 RLast= 1.76D-02 DXMaxT set to 1.46D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.42739 hoc -0.04370 0.19217 hcoh1 -0.39176 0.05007 0.58887 hcoh2 -0.32502 0.03254 0.16497 0.49900 clcxo 0.38579 -0.04032 -0.37403 -0.31148 0.37611 hoch 0.48584 -0.06081 -0.46793 -0.38891 0.49151 ch1 -0.00664 0.00202 0.01046 0.00618 -0.00608 ch2 0.00425 0.00215 0.00315 0.00001 0.00469 ch3 -0.02477 0.00133 0.01557 0.01212 -0.02474 ho 0.00980 0.00240 -0.00535 -0.00351 0.00780 hco1 0.04886 -0.01977 -0.10378 0.02459 0.03750 hco2 -0.15604 -0.00406 0.13463 0.06011 -0.15358 hco3 0.05587 0.01022 0.01353 -0.05179 0.05280 CO 0.06416 -0.00197 -0.07329 -0.04543 0.06220 CCl -0.00069 -0.00017 -0.00074 -0.00066 -0.00053 hoch ch1 ch2 ch3 ho hoch 0.61831 ch1 -0.00723 0.35185 ch2 0.00615 0.00152 0.35190 ch3 -0.03493 0.00066 0.00034 0.35396 ho 0.00675 0.00118 0.00119 0.00027 0.55925 hco1 0.04135 -0.00887 -0.00705 -0.00912 0.00081 hco2 -0.18011 -0.00699 -0.00994 0.00121 -0.00138 hco3 0.04266 0.00034 0.00244 -0.00184 -0.00176 CO 0.08295 -0.00341 -0.00316 -0.00121 -0.00180 CCl 0.00168 -0.00030 -0.00026 -0.00021 -0.00003 hco1 hco2 hco3 CO CCl hco1 0.38097 hco2 0.01797 0.43400 hco3 0.06481 0.03107 0.43239 CO 0.04461 0.02157 -0.01581 0.39891 CCl 0.00016 -0.00005 0.00022 0.00101 0.00348 Maximum step size ( 0.146) exceeded in linear search. -- Step size scaled by 0.927 -- Skip Quadratic or steepest descent search. Quartic linear search produced a step of 8.59156. Steepest descent instead of Quadratic search. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.60554 -0.00251 -0.04465 -0.00078 -0.04542 2.56012 hoc 1.85985 0.00030 0.00685 -0.00018 0.00666 1.86651 hcoh1 2.08095 0.00220 -0.01651 0.00174 -0.01477 2.06618 hcoh2 -2.12270 0.00183 -0.01449 0.00132 -0.01317 -2.13587 clcxo 0.89205 -0.00277 -0.11721 -0.00169 -0.11890 0.77315 hoch -0.41415 -0.00258 0.08041 -0.00207 0.07834 -0.33581 ch1 2.06560 0.00004 0.00026 -0.00004 0.00022 2.06582 ch2 2.07292 -0.00003 0.00003 -0.00001 0.00002 2.07294 ch3 2.06338 0.00014 0.00044 -0.00002 0.00042 2.06380 ho 1.82035 -0.00002 0.00075 0.00005 0.00080 1.82116 hco1 1.95081 -0.00023 0.00172 -0.00034 0.00138 1.95219 hco2 1.92940 0.00082 -0.00920 0.00076 -0.00844 1.92096 hco3 1.89422 -0.00031 0.00853 -0.00044 0.00808 1.90231 CO 2.68542 -0.00040 0.00477 -0.00134 0.00343 2.68885 CCl 9.44863 -0.00341 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.002773 0.000450 NO RMS Force 0.001462 0.000300 NO Maximum Displacement 0.118902 0.001800 NO RMS Displacement 0.039094 0.001200 NO Predicted change in Energy=-1.720089D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.422880( 1) 3 3 H 1 1.093187( 2) 2 111.852( 8) 4 4 H 1 1.096954( 3) 2 110.063( 9) 3 118.383( 14) 0 5 5 H 1 1.092114( 4) 2 108.994( 10) 3 -122.377( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 5.000000( 6) 6 146.684( 12) 2 44.298( 17) 0 8 7 H 2 0.963715( 7) 1 106.943( 13) 3 -19.241( 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 1.422880 3 1 1.014639 0.000000 -0.406897 4 1 -0.489811 -0.906524 -0.376308 5 1 -0.552965 0.872121 -0.355454 6 -1 -1.000000 0.000000 0.000000 7 17 4.178275 -1.917985 1.965541 8 1 0.870389 -0.303795 1.703733 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422880 0.000000 3 H 1.093187 2.092266 0.000000 4 H 1.096954 2.073350 1.756728 0.000000 5 H 1.092114 2.056414 1.794610 1.779889 0.000000 6 X 1.000000 1.739134 2.055319 1.106204 1.042489 7 Cl 5.000000 4.629377 4.394965 5.319618 5.962914 8 H 1.937157 0.963715 2.137255 2.557342 2.765677 6 7 8 6 X 0.000000 7 Cl 5.861446 0.000000 8 H 2.548206 3.690022 0.000000 Interatomic angles: O2-C1-H3=111.8521 O2-C1-H4=110.0627 H3-C1-H4=106.6634 O2-C1-H5=108.9943 H3-C1-H5=110.4139 H4-C1-H5=108.7958 O2-C1-X6= 90. H3-C1-X6=158.1479 H4-C1-X6= 63.4794 H5-C1-X6= 59.5806 O2-C1-Cl7= 66.852 H3-C1-Cl7= 51.0021 H4-C1-Cl7=101.0103 H5-C1-Cl7=149.0243 X6-C1-Cl7=146.6841 C1-O2-H8=106.9434 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 -2.538685 -0.581121 -0.006170 2 8 -2.123839 0.779825 0.011623 3 1 -1.775283 -1.233590 -0.438097 4 1 -2.712380 -0.934992 1.017507 5 1 -3.471101 -0.661171 -0.569115 6 17 2.432097 -0.041421 0.000540 7 1 -1.164067 0.782038 -0.075441 ---------------------------------------------------------- Rotational constants (GHZ): 27.0155064 1.3293424 1.2770574 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 74.2782761991 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.631D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.654310324 A.U. after 10 cycles Convg = 0.8417D-08 -V/T = 2.0003 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= 35218273 words. Actual scratch disk usage= 34779108 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 = 0.1905678133D-01 E2= -0.6931929506D-01 alpha-beta T2 = 0.1157620422D+00 E2= -0.4530271969D+00 beta-beta T2 = 0.1905678133D-01 E2= -0.6931929506D-01 ANorm= 0.1074186020D+01 E2 = -0.5916657870D+00 EUMP2 = -0.57524597611074D+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= 6.28D-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 0.001375555 -0.008639477 0.002986317 2 8 0.002766432 0.003473944 -0.002013010 3 1 0.000061399 0.003736015 0.000220678 4 1 -0.001359818 0.001005884 -0.000639183 5 1 0.001022280 0.000815016 0.000297296 6 17 -0.003176424 0.001789466 -0.000903683 7 1 -0.000689424 -0.002180848 0.000051585 ------------------------------------------------------------------- Cartesian Forces: Max 0.008639477 RMS 0.002651544 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.001961( 1) 3 H 1 -0.000025( 2) 2 -0.000470( 8) 4 H 1 -0.000005( 3) 2 0.001414( 9) 3 0.003261( 14) 0 5 H 1 0.000036( 4) 2 -0.000675( 10) 3 0.002536( 15) 0 X 1 0.000000( 5) 2 0.004663( 11) 3 -0.002616( 16) 0 6 Cl 1 -0.003696( 6) 6 -0.001510( 12) 2 -0.003371( 17) 0 7 H 2 0.000080( 7) 1 0.000054( 13) 3 -0.003983( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004662997 RMS 0.002301677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 43 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 27 29 30 31 34 33 35 36 37 38 39 40 42 43 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.39961 hoc -0.03937 0.19150 hcoh1 -0.38109 0.04813 0.59601 hcoh2 -0.31636 0.03096 0.17108 0.50422 clcxo 0.33243 -0.03226 -0.33515 -0.27953 0.30204 hoch 0.48810 -0.06080 -0.49488 -0.41140 0.45498 ch1 -0.00625 0.00196 0.01043 0.00616 -0.00515 ch2 0.00404 0.00218 0.00315 0.00001 0.00417 ch3 -0.02363 0.00114 0.01558 0.01213 -0.02180 ho 0.00989 0.00239 -0.00565 -0.00375 0.00756 hco1 0.04783 -0.01957 -0.10463 0.02387 0.03345 hco2 -0.15299 -0.00467 0.13852 0.06340 -0.13942 hco3 0.05635 0.01020 0.01059 -0.05424 0.04939 CO 0.06275 -0.00168 -0.07499 -0.04688 0.05584 CCl -0.00072 -0.00016 -0.00075 -0.00067 -0.00062 hoch ch1 ch2 ch3 ho hoch 0.67723 ch1 -0.00755 0.35185 ch2 0.00632 0.00152 0.35189 ch3 -0.03607 0.00065 0.00035 0.35393 ho 0.00732 0.00118 0.00119 0.00026 0.55926 hco1 0.04435 -0.00887 -0.00705 -0.00913 0.00084 hco2 -0.19210 -0.00698 -0.00996 0.00128 -0.00150 hco3 0.04883 0.00030 0.00246 -0.00197 -0.00170 CO 0.08825 -0.00341 -0.00315 -0.00124 -0.00174 CCl 0.00174 -0.00030 -0.00026 -0.00021 -0.00003 hco1 hco2 hco3 CO CCl hco1 0.38107 hco2 0.01752 0.43594 hco3 0.06513 0.02978 0.43304 CO 0.04480 0.02072 -0.01522 0.39928 CCl 0.00016 -0.00006 0.00023 0.00101 0.00348 Eigenvalues --- -0.00395 0.02845 0.05704 0.18057 0.24726 Eigenvalues --- 0.31737 0.35022 0.35240 0.35530 0.41715 Eigenvalues --- 0.47252 0.50341 0.55930 2.099841000.00000 RFO step: Lambda=-4.02245053D-03. Quartic linear search produced a step of 0.40955. Maximum step size ( 0.146) exceeded in Quadratic search. -- Step size scaled by 0.022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.56012 -0.00151 -0.01860 0.00863 -0.00997 2.55015 hoc 1.86651 0.00005 0.00273 0.00465 0.00738 1.87389 hcoh1 2.06618 0.00326 -0.00605 -0.00485 -0.01090 2.05528 hcoh2 -2.13587 0.00254 -0.00539 -0.00440 -0.00979 -2.14567 clcxo 0.77315 -0.00337 -0.04870 -0.13129 -0.17999 0.59316 hoch -0.33581 -0.00398 0.03208 0.07408 0.10616 -0.22966 ch1 2.06582 -0.00003 0.00009 -0.00007 0.00002 2.06584 ch2 2.07294 0.00000 0.00001 -0.00001 -0.00001 2.07294 ch3 2.06380 0.00004 0.00017 0.00043 0.00060 2.06440 ho 1.82116 0.00008 0.00033 0.00056 0.00089 1.82204 hco1 1.95219 -0.00047 0.00057 0.00036 0.00093 1.95312 hco2 1.92096 0.00141 -0.00346 -0.00431 -0.00776 1.91319 hco3 1.90231 -0.00067 0.00331 0.00509 0.00841 1.91071 CO 2.68885 -0.00196 0.00141 -0.00053 0.00088 2.68973 CCl 9.44863 -0.00370 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.003983 0.000450 NO RMS Force 0.001948 0.000300 NO Maximum Displacement 0.179990 0.001800 NO RMS Displacement 0.054264 0.001200 NO Predicted change in Energy=-6.975811D-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 1.423345( 1) 3 3 H 1 1.093196( 2) 2 111.905( 8) 4 4 H 1 1.096952( 3) 2 109.618( 9) 3 117.759( 14) 0 5 5 H 1 1.092434( 4) 2 109.476( 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 5.000000( 6) 6 146.113( 12) 2 33.986( 17) 0 8 7 H 2 0.964184( 7) 1 107.366( 13) 3 -13.158( 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 1.423345 3 1 1.014270 0.000000 -0.407842 4 1 -0.481248 -0.914363 -0.368297 5 1 -0.559999 0.864379 -0.364228 6 -1 -1.000000 0.000000 0.000000 7 17 4.150685 -1.558340 2.311577 8 1 0.896073 -0.209484 1.711131 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423345 0.000000 3 H 1.093196 2.093321 0.000000 4 H 1.096952 2.068246 1.753339 0.000000 5 H 1.092434 2.063048 1.796490 1.780490 0.000000 6 X 1.000000 1.739515 2.055144 1.113915 1.036057 7 Cl 5.000000 4.521678 4.434046 5.389920 5.934648 8 H 1.942885 0.964184 2.132581 2.591890 2.753261 6 7 8 6 X 0.000000 7 Cl 5.856737 0.000000 8 H 2.562606 3.573856 0.000000 Interatomic angles: O2-C1-H3=111.9053 O2-C1-H4=109.6179 H3-C1-H4=106.3666 O2-C1-H5=109.4759 H3-C1-H5=110.5619 H4-C1-H5=108.8267 O2-C1-X6= 90. H3-C1-X6=158.0947 H4-C1-X6= 63.9781 H5-C1-X6= 59.1618 O2-C1-Cl7= 62.4634 H3-C1-Cl7= 53.2928 H4-C1-Cl7=105.0477 H5-C1-Cl7=145.7191 X6-C1-Cl7=146.1128 C1-O2-H8=107.3661 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 -2.566774 -0.552709 -0.007144 2 8 -2.039421 0.769160 0.014643 3 1 -1.835934 -1.277351 -0.375715 4 1 -2.823115 -0.863828 1.013051 5 1 -3.470919 -0.574094 -0.619906 6 17 2.407718 -0.048359 0.000806 7 1 -1.085220 0.700343 -0.105422 ---------------------------------------------------------- Rotational constants (GHZ): 28.3287317 1.3556772 1.3043030 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 74.6774392577 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.563D-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) = -574.654263910 A.U. after 10 cycles Convg = 0.6502D-08 -V/T = 2.0003 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10163407D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 35236857 words. Actual scratch disk usage= 34797401 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 = 0.1907279764D-01 E2= -0.6934614698D-01 alpha-beta T2 = 0.1158237097D+00 E2= -0.4531109240D+00 beta-beta T2 = 0.1907279764D-01 E2= -0.6934614698D-01 ANorm= 0.1074229633D+01 E2 = -0.5918032180D+00 EUMP2 = -0.57524606712763D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.58D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001894629 -0.009783227 0.004140257 2 8 0.002446037 0.004160640 -0.002631033 3 1 0.000091485 0.004196573 0.000257446 4 1 -0.001719825 0.001225413 -0.000800331 5 1 0.001214943 0.000984250 0.000272994 6 17 -0.003397277 0.001725092 -0.001385018 7 1 -0.000529991 -0.002508741 0.000145685 ------------------------------------------------------------------- Cartesian Forces: Max 0.009783227 RMS 0.003047216 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.002485( 1) 3 H 1 -0.000011( 2) 2 -0.000564( 8) 4 H 1 0.000002( 3) 2 0.001760( 9) 3 0.004086( 14) 0 5 H 1 0.000065( 4) 2 -0.000645( 10) 3 0.003026( 15) 0 X 1 0.000000( 5) 2 0.003977( 11) 3 -0.003527( 16) 0 6 Cl 1 -0.003998( 6) 6 -0.001326( 12) 2 -0.003457( 17) 0 7 H 2 0.000096( 7) 1 0.000223( 13) 3 -0.004458( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004457940 RMS 0.002513773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 44 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 39 40 42 43 44 Trust test= 1.30D+00 RLast= 2.10D-01 DXMaxT set to 2.07D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.39377 hoc -0.03844 0.19132 hcoh1 -0.37901 0.04773 0.59803 hcoh2 -0.31473 0.03065 0.17281 0.50569 clcxo 0.32040 -0.03003 -0.32508 -0.27157 0.28921 hoch 0.48963 -0.06119 -0.50234 -0.41748 0.44529 ch1 -0.00618 0.00194 0.01044 0.00617 -0.00485 ch2 0.00399 0.00219 0.00314 0.00000 0.00403 ch3 -0.02341 0.00109 0.01562 0.01217 -0.02099 ho 0.00991 0.00239 -0.00573 -0.00383 0.00743 hco1 0.04762 -0.01954 -0.10483 0.02370 0.03251 hco2 -0.15241 -0.00478 0.13953 0.06426 -0.13576 hco3 0.05650 0.01016 0.00990 -0.05481 0.04882 CO 0.06242 -0.00162 -0.07532 -0.04716 0.05448 CCl -0.00072 -0.00016 -0.00075 -0.00067 -0.00057 hoch ch1 ch2 ch3 ho hoch 0.69238 ch1 -0.00770 0.35185 ch2 0.00640 0.00152 0.35189 ch3 -0.03649 0.00065 0.00035 0.35393 ho 0.00752 0.00118 0.00119 0.00025 0.55926 hco1 0.04505 -0.00887 -0.00704 -0.00913 0.00085 hco2 -0.19523 -0.00697 -0.00996 0.00132 -0.00154 hco3 0.05008 0.00029 0.00247 -0.00202 -0.00168 CO 0.08932 -0.00341 -0.00315 -0.00124 -0.00173 CCl 0.00171 -0.00030 -0.00026 -0.00021 -0.00003 hco1 hco2 hco3 CO CCl hco1 0.38109 hco2 0.01742 0.43642 hco3 0.06520 0.02949 0.43315 CO 0.04484 0.02056 -0.01512 0.39934 CCl 0.00016 -0.00005 0.00022 0.00101 0.00348 Maximum step size ( 0.207) exceeded in linear search. -- Step size scaled by 0.210 -- Skip Quadratic or steepest descent search. Quartic linear search produced a step of 1.01852. Steepest descent instead of Quadratic search. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.55015 -0.00133 -0.01016 -0.00024 -0.01039 2.53976 hoc 1.87389 0.00022 0.00751 0.00054 0.00805 1.88195 hcoh1 2.05528 0.00409 -0.01110 0.00403 -0.00707 2.04820 hcoh2 -2.14567 0.00303 -0.00997 0.00268 -0.00729 -2.15296 clcxo 0.59316 -0.00346 -0.18332 -0.00232 -0.18564 0.40752 hoch -0.22966 -0.00446 0.10812 -0.00316 0.10497 -0.12469 ch1 2.06584 -0.00001 0.00002 0.00003 0.00005 2.06589 ch2 2.07294 0.00000 -0.00001 0.00002 0.00001 2.07295 ch3 2.06440 0.00006 0.00062 0.00010 0.00072 2.06512 ho 1.82204 0.00010 0.00090 0.00009 0.00099 1.82304 hco1 1.95312 -0.00056 0.00095 -0.00051 0.00044 1.95355 hco2 1.91319 0.00176 -0.00791 0.00170 -0.00620 1.90699 hco3 1.91071 -0.00065 0.00856 -0.00023 0.00833 1.91904 CO 2.68973 -0.00249 0.00089 -0.00251 -0.00162 2.68811 CCl 9.44863 -0.00400 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.004458 0.000450 NO RMS Force 0.002228 0.000300 NO Maximum Displacement 0.185640 0.001800 NO RMS Displacement 0.055298 0.001200 NO Predicted change in Energy=-6.801941D-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 1.422489( 1) 3 3 H 1 1.093221( 2) 2 111.930( 8) 4 4 H 1 1.096958( 3) 2 109.262( 9) 3 117.353( 14) 0 5 5 H 1 1.092814( 4) 2 109.953( 10) 3 -123.356( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 5.000000( 6) 6 145.517( 12) 2 23.349( 17) 0 8 7 H 2 0.964709( 7) 1 107.828( 13) 3 -7.144( 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 1.422489 3 1 1.014114 0.000000 -0.408296 4 1 -0.475811 -0.919761 -0.361882 5 1 -0.564796 0.858008 -0.372922 6 -1 -1.000000 0.000000 0.000000 7 17 4.121490 -1.121941 2.598955 8 1 0.911256 -0.114217 1.717837 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422489 0.000000 3 H 1.093221 2.092892 0.000000 4 H 1.096958 2.063089 1.751568 0.000000 5 H 1.092814 2.068495 1.797327 1.780029 0.000000 6 X 1.000000 1.738814 2.055082 1.118791 1.031819 7 Cl 5.000000 4.430520 4.467448 5.471984 5.891819 8 H 1.947921 0.964709 2.131681 2.626422 2.737741 6 7 8 6 X 0.000000 7 Cl 5.851750 0.000000 8 H 2.572335 3.478143 0.000000 Interatomic angles: O2-C1-H3=111.9304 O2-C1-H4=109.2625 H3-C1-H4=106.21 O2-C1-H5=109.953 H3-C1-H5=110.6084 H4-C1-H5=108.7571 O2-C1-X6= 90. H3-C1-X6=158.0696 H4-C1-X6= 64.2939 H5-C1-X6= 58.8803 O2-C1-Cl7= 58.6818 H3-C1-Cl7= 55.2136 H4-C1-Cl7=109.9304 H5-C1-Cl7=141.2215 X6-C1-Cl7=145.5174 C1-O2-H8=107.8275 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 2.590080 0.525112 -0.007710 2 8 1.968648 -0.754250 0.015315 3 1 1.888249 1.314940 -0.288312 4 1 2.943860 0.773779 1.000418 5 1 3.445915 0.511817 -0.687131 6 17 -2.387612 0.053402 0.000877 7 1 1.021713 -0.625045 -0.116154 ---------------------------------------------------------- Rotational constants (GHZ): 29.8493586 1.3774600 1.3276658 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 75.0469241186 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.505D-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) = -574.654279540 A.U. after 13 cycles Convg = 0.6651D-08 -V/T = 2.0003 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10396756D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 35455228 words. Actual scratch disk usage= 35013520 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 = 0.1908431225D-01 E2= -0.6937169492D-01 alpha-beta T2 = 0.1158524809D+00 E2= -0.4531639885D+00 beta-beta T2 = 0.1908431225D-01 E2= -0.6937169492D-01 ANorm= 0.1074253743D+01 E2 = -0.5919073784D+00 EUMP2 = -0.57524618691825D+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= 2.96D-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 0.002388293 -0.010239994 0.004480540 2 8 0.001993013 0.004256857 -0.002442214 3 1 0.000102450 0.004380395 0.000178771 4 1 -0.001896532 0.001341763 -0.000811980 5 1 0.001373514 0.001212943 0.000224445 6 17 -0.003603284 0.001481232 -0.001858878 7 1 -0.000357454 -0.002433195 0.000229316 ------------------------------------------------------------------- Cartesian Forces: Max 0.010239994 RMS 0.003178221 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.002213( 1) 3 H 1 0.000028( 2) 2 -0.000422( 8) 4 H 1 -0.000035( 3) 2 0.001808( 9) 3 0.004503( 14) 0 5 H 1 0.000166( 4) 2 -0.000617( 10) 3 0.003522( 15) 0 X 1 0.000000( 5) 2 0.003219( 11) 3 -0.003897( 16) 0 6 Cl 1 -0.004269( 6) 6 -0.001411( 12) 2 -0.003334( 17) 0 7 H 2 0.000021( 7) 1 0.000427( 13) 3 -0.004267( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004502806 RMS 0.002546216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 45 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 42 43 44 45 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.39028 hoc -0.03739 0.19110 hcoh1 -0.37826 0.04706 0.60001 hcoh2 -0.31427 0.03013 0.17455 0.50721 clcxo 0.30069 -0.02693 -0.30768 -0.25774 0.26087 hoch 0.49816 -0.06166 -0.51414 -0.42712 0.43167 ch1 -0.00613 0.00192 0.01046 0.00619 -0.00439 ch2 0.00397 0.00220 0.00313 -0.00001 0.00383 ch3 -0.02322 0.00103 0.01562 0.01219 -0.01963 ho 0.00998 0.00239 -0.00585 -0.00392 0.00714 hco1 0.04749 -0.01945 -0.10502 0.02353 0.03046 hco2 -0.15248 -0.00499 0.14065 0.06521 -0.12937 hco3 0.05721 0.01011 0.00893 -0.05560 0.04800 CO 0.06209 -0.00147 -0.07549 -0.04732 0.05116 CCl -0.00071 -0.00017 -0.00075 -0.00066 -0.00049 hoch ch1 ch2 ch3 ho hoch 0.71793 ch1 -0.00796 0.35185 ch2 0.00652 0.00152 0.35189 ch3 -0.03717 0.00065 0.00035 0.35392 ho 0.00785 0.00118 0.00119 0.00025 0.55926 hco1 0.04638 -0.00887 -0.00704 -0.00913 0.00086 hco2 -0.20018 -0.00695 -0.00997 0.00134 -0.00159 hco3 0.05203 0.00027 0.00248 -0.00207 -0.00166 CO 0.09124 -0.00341 -0.00315 -0.00123 -0.00171 CCl 0.00166 -0.00030 -0.00026 -0.00021 -0.00003 hco1 hco2 hco3 CO CCl hco1 0.38111 hco2 0.01731 0.43698 hco3 0.06531 0.02909 0.43330 CO 0.04485 0.02043 -0.01496 0.39934 CCl 0.00016 -0.00005 0.00022 0.00101 0.00348 Eigenvalues --- -0.00010 0.02811 0.05710 0.18057 0.24726 Eigenvalues --- 0.31735 0.35022 0.35240 0.35530 0.41715 Eigenvalues --- 0.47250 0.50341 0.55930 2.094491000.00000 RFO step: Lambda=-7.55213875D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.207) exceeded in Quadratic search. -- Step size scaled by 0.233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.53976 -0.00141 0.00000 0.01180 0.01180 2.55156 hoc 1.88195 0.00043 0.00000 0.00914 0.00914 1.89108 hcoh1 2.04820 0.00450 0.00000 0.00417 0.00417 2.05238 hcoh2 -2.15296 0.00352 0.00000 0.00312 0.00312 -2.14984 clcxo 0.40752 -0.00333 0.00000 -0.18503 -0.18503 0.22249 hoch -0.12469 -0.00427 0.00000 0.10620 0.10620 -0.01849 ch1 2.06589 0.00003 0.00000 0.00002 0.00002 2.06591 ch2 2.07295 -0.00003 0.00000 -0.00034 -0.00034 2.07261 ch3 2.06512 0.00017 0.00000 0.00152 0.00152 2.06664 ho 1.82304 0.00002 0.00000 0.00070 0.00070 1.82373 hco1 1.95355 -0.00042 0.00000 0.00097 0.00097 1.95452 hco2 1.90699 0.00181 0.00000 -0.00309 -0.00309 1.90390 hco3 1.91904 -0.00062 0.00000 0.00594 0.00594 1.92499 CO 2.68811 -0.00221 0.00000 -0.00221 -0.00221 2.68590 CCl 9.44863 -0.00427 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.004503 0.000450 NO RMS Force 0.002282 0.000300 NO Maximum Displacement 0.185034 0.001800 NO RMS Displacement 0.055269 0.001200 NO Predicted change in Energy=-3.259189D-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 1.421317( 1) 3 3 H 1 1.093234( 2) 2 111.986( 8) 4 4 H 1 1.096778( 3) 2 109.086( 9) 3 117.592( 14) 0 5 5 H 1 1.093617( 4) 2 110.294( 10) 3 -123.177( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 5.000000( 6) 6 146.194( 12) 2 12.748( 17) 0 8 7 H 2 0.965078( 7) 1 108.351( 13) 3 -1.059( 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 1.421317 3 1 1.013730 0.000000 -0.409283 4 1 -0.480081 -0.918604 -0.358626 5 1 -0.561304 0.858526 -0.379299 6 -1 -1.000000 0.000000 0.000000 7 17 4.154615 -0.613855 2.713366 8 1 0.915842 -0.016937 1.725162 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421317 0.000000 3 H 1.093234 2.092544 0.000000 4 H 1.096778 2.059734 1.754386 0.000000 5 H 1.093617 2.072281 1.794073 1.779105 0.000000 6 X 1.000000 1.737855 2.054901 1.114792 1.036045 7 Cl 5.000000 4.393977 4.471344 5.568699 5.828583 8 H 1.953264 0.965078 2.136755 2.665291 2.716092 6 7 8 6 X 0.000000 7 Cl 5.857408 0.000000 8 H 2.578163 3.438387 0.000000 Interatomic angles: O2-C1-H3=111.9859 O2-C1-H4=109.0856 H3-C1-H4=106.4676 O2-C1-H5=110.2935 H3-C1-H5=110.248 H4-C1-H5=108.6287 O2-C1-X6= 90. H3-C1-X6=158.0141 H4-C1-X6= 64.0415 H5-C1-X6= 59.1191 O2-C1-Cl7= 57.1342 H3-C1-Cl7= 55.4357 H4-C1-Cl7=115.9973 H5-C1-Cl7=135.322 X6-C1-Cl7=146.1937 C1-O2-H8=108.3512 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 2.599135 0.513001 -0.006984 2 8 1.940355 -0.746257 0.013546 3 1 1.900211 1.337963 -0.168552 4 1 3.067277 0.688786 0.969164 5 1 3.378111 0.521079 -0.774531 6 17 -2.379869 0.055327 0.000789 7 1 0.994512 -0.596337 -0.105956 ---------------------------------------------------------- Rotational constants (GHZ): 30.5962932 1.3858780 1.3370052 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 75.2032297131 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.473D-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) = -574.654446709 A.U. after 9 cycles Convg = 0.9642D-08 -V/T = 2.0003 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10538222D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 35459865 words. Actual scratch disk usage= 35018217 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 = 0.1908599356D-01 E2= -0.6937870674D-01 alpha-beta T2 = 0.1158412272D+00 E2= -0.4531505390D+00 beta-beta T2 = 0.1908599356D-01 E2= -0.6937870674D-01 ANorm= 0.1074250071D+01 E2 = -0.5919079525D+00 EUMP2 = -0.57524635466154D+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 0.002728580 -0.008674750 0.004105004 2 8 0.001362805 0.003413061 -0.001697720 3 1 0.000141492 0.003693192 0.000238365 4 1 -0.001622091 0.001298163 -0.000482075 5 1 0.001285362 0.001160208 0.000213460 6 17 -0.003797608 0.001010243 -0.002061671 7 1 -0.000098541 -0.001900117 -0.000315363 ------------------------------------------------------------------- Cartesian Forces: Max 0.008674750 RMS 0.002765929 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.002013( 1) 3 H 1 0.000042( 2) 2 -0.000566( 8) 4 H 1 -0.000220( 3) 2 0.001215( 9) 3 0.003994( 14) 0 5 H 1 0.000177( 4) 2 -0.000606( 10) 3 0.003316( 15) 0 X 1 0.000000( 5) 2 0.003286( 11) 3 -0.003526( 16) 0 6 Cl 1 -0.004398( 6) 6 -0.002427( 12) 2 -0.002788( 17) 0 7 H 2 -0.000159( 7) 1 -0.000509( 13) 3 -0.003292( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004398362 RMS 0.002364122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 46 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 44 45 46 Trust test= 5.15D+01 RLast= 2.14D-01 DXMaxT set to 2.92D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.39046 hoc -0.03710 0.19130 hcoh1 -0.37826 0.04699 0.60004 hcoh2 -0.31431 0.03005 0.17458 0.50724 clcxo 0.29639 -0.02891 -0.30550 -0.25554 0.25915 hoch 0.50056 -0.06045 -0.51543 -0.42843 0.43092 ch1 -0.00613 0.00192 0.01046 0.00619 -0.00431 ch2 0.00399 0.00222 0.00313 -0.00001 0.00333 ch3 -0.02319 0.00103 0.01561 0.01218 -0.01944 ho 0.01002 0.00242 -0.00586 -0.00393 0.00669 hco1 0.04753 -0.01941 -0.10503 0.02352 0.02974 hco2 -0.15254 -0.00502 0.14072 0.06528 -0.12950 hco3 0.05738 0.01020 0.00885 -0.05568 0.04763 CO 0.06206 -0.00145 -0.07546 -0.04730 0.05020 CCl -0.00073 -0.00018 -0.00075 -0.00066 -0.00018 hoch ch1 ch2 ch3 ho hoch 0.71934 ch1 -0.00800 0.35185 ch2 0.00681 0.00152 0.35189 ch3 -0.03727 0.00065 0.00035 0.35391 ho 0.00812 0.00118 0.00119 0.00025 0.55927 hco1 0.04679 -0.00887 -0.00704 -0.00913 0.00087 hco2 -0.20016 -0.00695 -0.00998 0.00135 -0.00160 hco3 0.05231 0.00026 0.00250 -0.00208 -0.00164 CO 0.09178 -0.00341 -0.00315 -0.00122 -0.00171 CCl 0.00148 -0.00030 -0.00026 -0.00021 -0.00003 hco1 hco2 hco3 CO CCl hco1 0.38111 hco2 0.01729 0.43698 hco3 0.06534 0.02908 0.43333 CO 0.04485 0.02041 -0.01493 0.39932 CCl 0.00016 -0.00004 0.00021 0.00101 0.00348 Maximum step size ( 0.292) exceeded in linear search. -- Step size scaled by 0.512 -- Skip Quadratic or steepest descent search. Quartic linear search produced a step of 1.41421. Steepest descent instead of Quadratic search. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.55156 -0.00243 0.01669 -0.00263 0.01406 2.56562 hoc 1.89108 -0.00051 0.01293 -0.00156 0.01137 1.90245 hcoh1 2.05238 0.00399 0.00590 0.00129 0.00719 2.05957 hcoh2 -2.14984 0.00332 0.00441 0.00137 0.00579 -2.14405 clcxo 0.22249 -0.00279 -0.26168 -0.00043 -0.26211 -0.03962 hoch -0.01849 -0.00329 0.15019 -0.00042 0.14977 0.13128 ch1 2.06591 0.00004 0.00003 0.00004 0.00007 2.06599 ch2 2.07261 -0.00022 -0.00048 -0.00037 -0.00084 2.07177 ch3 2.06664 0.00018 0.00214 0.00010 0.00225 2.06888 ho 1.82373 -0.00016 0.00099 -0.00033 0.00066 1.82439 hco1 1.95452 -0.00057 0.00137 -0.00048 0.00089 1.95541 hco2 1.90390 0.00121 -0.00437 -0.00021 -0.00457 1.89933 hco3 1.92499 -0.00061 0.00841 -0.00029 0.00811 1.93310 CO 2.68590 -0.00201 -0.00313 -0.00073 -0.00386 2.68204 CCl 9.44863 -0.00440 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.003994 0.000450 NO RMS Force 0.002036 0.000300 NO Maximum Displacement 0.262110 0.001800 NO RMS Displacement 0.078168 0.001200 NO Predicted change in Energy=-2.493476D-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 1.419274( 1) 3 3 H 1 1.093273( 2) 2 112.037( 8) 4 4 H 1 1.096331( 3) 2 108.824( 9) 3 118.004( 14) 0 5 5 H 1 1.094806( 4) 2 110.758( 10) 3 -122.845( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 5.000000( 6) 6 146.999( 12) 2 -2.270( 17) 0 8 7 H 2 0.965426( 7) 1 109.002( 13) 3 7.522( 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 1.419274 3 1 1.013403 0.000000 -0.410196 4 1 -0.487239 -0.916194 -0.353736 5 1 -0.555244 0.860080 -0.388028 6 -1 -1.000000 0.000000 0.000000 7 17 4.193322 0.107871 2.721105 8 1 0.904961 0.119489 1.733625 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419274 0.000000 3 H 1.093273 2.091398 0.000000 4 H 1.096331 2.054356 1.759126 0.000000 5 H 1.094806 2.077108 1.789101 1.777906 0.000000 6 X 1.000000 1.736185 2.054763 1.107910 1.043126 7 Cl 5.000000 4.392078 4.464142 5.693067 5.725505 8 H 1.959256 0.965426 2.149884 2.714394 2.679941 6 7 8 6 X 0.000000 7 Cl 5.864013 0.000000 8 H 2.578489 3.433450 0.000000 Interatomic angles: O2-C1-H3=112.0366 O2-C1-H4=108.8235 H3-C1-H4=106.9118 O2-C1-H5=110.7583 H3-C1-H5=109.7021 H4-C1-H5=108.4674 O2-C1-X6= 90. H3-C1-X6=157.9634 H4-C1-X6= 63.6133 H5-C1-X6= 59.525 O2-C1-Cl7= 57.0286 H3-C1-Cl7= 55.0261 H4-C1-Cl7=124.4961 H5-C1-Cl7=126.9614 X6-C1-Cl7=146.9994 C1-O2-H8=109.0024 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 2.599356 0.511651 -0.005506 2 8 1.938779 -0.744425 0.010360 3 1 1.893627 1.346485 0.010115 4 1 3.216035 0.598429 0.896779 5 1 3.251577 0.596032 -0.880770 6 17 -2.379803 0.055643 0.000681 7 1 0.989041 -0.601383 -0.087540 ---------------------------------------------------------- Rotational constants (GHZ): 30.6971133 1.3859933 1.3373603 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 75.2263792715 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.471D-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) = -574.654743501 A.U. after 10 cycles Convg = 0.3144D-08 -V/T = 2.0003 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10516809D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 35427352 words. Actual scratch disk usage= 34986072 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 = 0.1907831928D-01 E2= -0.6937100832D-01 alpha-beta T2 = 0.1157854250D+00 E2= -0.4530710662D+00 beta-beta T2 = 0.1907831928D-01 E2= -0.6937100832D-01 ANorm= 0.1074216954D+01 E2 = -0.5918130828D+00 EUMP2 = -0.57524655658357D+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= 3.08D-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 0.003160456 -0.006006587 0.003081414 2 8 0.000486305 0.001877591 -0.000116278 3 1 0.000212762 0.002618482 0.000291298 4 1 -0.001202697 0.001209651 0.000054491 5 1 0.001123125 0.001015830 0.000261681 6 17 -0.003952926 0.000246020 -0.002053966 7 1 0.000172976 -0.000960986 -0.001518640 ------------------------------------------------------------------- Cartesian Forces: Max 0.006006587 RMS 0.002124278 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.001635( 1) 3 H 1 0.000088( 2) 2 -0.000723( 8) 4 H 1 -0.000494( 3) 2 0.000230( 9) 3 0.003196( 14) 0 5 H 1 0.000136( 4) 2 -0.000685( 10) 3 0.002891( 15) 0 X 1 0.000000( 5) 2 0.004050( 11) 3 -0.002755( 16) 0 6 Cl 1 -0.004428( 6) 6 -0.004156( 12) 2 -0.001684( 17) 0 7 H 2 -0.000451( 7) 1 -0.002647( 13) 3 -0.001682( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004427682 RMS 0.002313182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 47 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 46 47 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.39092 hoc -0.03681 0.19146 hcoh1 -0.37832 0.04690 0.59987 hcoh2 -0.31436 0.02997 0.17443 0.50712 clcxo 0.29220 -0.03076 -0.30219 -0.25267 0.25529 hoch 0.50320 -0.05919 -0.51719 -0.42997 0.42845 ch1 -0.00613 0.00191 0.01045 0.00619 -0.00418 ch2 0.00399 0.00223 0.00315 0.00001 0.00297 ch3 -0.02316 0.00104 0.01558 0.01215 -0.01927 ho 0.01005 0.00245 -0.00585 -0.00393 0.00618 hco1 0.04759 -0.01937 -0.10502 0.02353 0.02901 hco2 -0.15265 -0.00507 0.14076 0.06532 -0.12903 hco3 0.05756 0.01029 0.00877 -0.05575 0.04687 CO 0.06205 -0.00144 -0.07539 -0.04724 0.04915 CCl -0.00074 -0.00019 -0.00076 -0.00067 0.00013 hoch ch1 ch2 ch3 ho hoch 0.72342 ch1 -0.00807 0.35185 ch2 0.00700 0.00152 0.35189 ch3 -0.03733 0.00065 0.00036 0.35391 ho 0.00842 0.00118 0.00119 0.00025 0.55927 hco1 0.04722 -0.00887 -0.00704 -0.00912 0.00087 hco2 -0.20051 -0.00695 -0.00999 0.00135 -0.00161 hco3 0.05289 0.00026 0.00251 -0.00207 -0.00162 CO 0.09231 -0.00341 -0.00316 -0.00121 -0.00172 CCl 0.00131 -0.00030 -0.00026 -0.00022 -0.00003 hco1 hco2 hco3 CO CCl hco1 0.38112 hco2 0.01728 0.43700 hco3 0.06536 0.02905 0.43338 CO 0.04484 0.02040 -0.01491 0.39929 CCl 0.00016 -0.00004 0.00020 0.00102 0.00348 Eigenvalues --- -0.00058 0.02933 0.05713 0.18070 0.24726 Eigenvalues --- 0.31735 0.35022 0.35240 0.35530 0.41715 Eigenvalues --- 0.47250 0.50341 0.55930 2.094311000.00000 RFO step: Lambda=-1.39111312D-03. Quartic linear search produced a step of 0.61762. Maximum step size ( 0.292) exceeded in Quadratic search. -- Step size scaled by 0.291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.56562 -0.00416 0.00868 -0.07439 -0.06570 2.49992 hoc 1.90245 -0.00265 0.00702 -0.00137 0.00565 1.90810 hcoh1 2.05957 0.00320 0.00444 -0.00467 -0.00023 2.05934 hcoh2 -2.14405 0.00289 0.00357 -0.00469 -0.00112 -2.14517 clcxo -0.03962 -0.00168 -0.16189 -0.23210 -0.39399 -0.43361 hoch 0.13128 -0.00168 0.09250 0.17855 0.27105 0.40233 ch1 2.06599 0.00009 0.00005 0.00015 0.00020 2.06618 ch2 2.07177 -0.00049 -0.00052 -0.00165 -0.00217 2.06960 ch3 2.06888 0.00014 0.00139 0.00194 0.00332 2.07221 ho 1.82439 -0.00045 0.00041 0.00080 0.00121 1.82560 hco1 1.95541 -0.00072 0.00055 0.00183 0.00238 1.95779 hco2 1.89933 0.00023 -0.00283 -0.01144 -0.01426 1.88507 hco3 1.93310 -0.00069 0.00501 0.01259 0.01760 1.95070 CO 2.68204 -0.00163 -0.00238 -0.00275 -0.00513 2.67691 CCl 9.44863 -0.00443 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.004156 0.000450 NO RMS Force 0.001940 0.000300 NO Maximum Displacement 0.393988 0.001800 NO RMS Displacement 0.124796 0.001200 NO Predicted change in Energy=-5.962130D-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 1.416559( 1) 3 3 H 1 1.093377( 2) 2 112.173( 8) 4 4 H 1 1.095184( 3) 2 108.006( 9) 3 117.991( 14) 0 5 5 H 1 1.096565( 4) 2 111.767( 10) 3 -122.909( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 5.000000( 6) 6 143.235( 12) 2 -24.844( 17) 0 8 7 H 2 0.966065( 7) 1 109.326( 13) 3 23.052( 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 1.416559 3 1 1.012520 0.000000 -0.412647 4 1 -0.488838 -0.919703 -0.338546 5 1 -0.553294 0.854965 -0.406640 6 -1 -1.000000 0.000000 0.000000 7 17 4.005484 1.257370 2.715717 8 1 0.838834 0.356961 1.736273 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416559 0.000000 3 H 1.093377 2.090739 0.000000 4 H 1.095184 2.040884 1.762220 0.000000 5 H 1.096565 2.088337 1.784033 1.777143 0.000000 6 X 1.000000 1.733966 2.054389 1.105329 1.046837 7 Cl 5.000000 4.394621 4.508378 5.853811 5.540171 8 H 1.961048 0.966065 2.185279 2.774430 2.603479 6 7 8 6 X 0.000000 7 Cl 5.831892 0.000000 8 H 2.554090 3.434780 0.000000 Interatomic angles: O2-C1-H3=112.1731 O2-C1-H4=108.0064 H3-C1-H4=107.2582 O2-C1-H5=111.7669 H3-C1-H5=109.1051 H4-C1-H5=108.3548 O2-C1-X6= 90. H3-C1-X6=157.8269 H4-C1-X6= 63.4901 H5-C1-X6= 59.6972 O2-C1-Cl7= 57.1021 H3-C1-Cl7= 57.5293 H4-C1-Cl7=137.4468 H5-C1-Cl7=114.1769 X6-C1-Cl7=143.235 C1-O2-H8=109.3261 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 -2.598232 0.511369 0.003832 2 8 -1.940466 -0.743165 -0.007482 3 1 -1.934294 1.328089 -0.292189 4 1 -3.412540 0.473284 -0.727523 5 1 -3.027690 0.736488 0.987368 6 17 2.380950 0.055594 -0.000811 7 1 -0.988497 -0.605859 0.082987 ---------------------------------------------------------- Rotational constants (GHZ): 30.7267671 1.3849290 1.3364821 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 75.2346269799 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.532D-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) = -574.655237805 A.U. after 14 cycles Convg = 0.2729D-08 -V/T = 2.0003 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10012165D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 35459865 words. Actual scratch disk usage= 35018188 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 = 0.1907367827D-01 E2= -0.6936859037D-01 alpha-beta T2 = 0.1157487252D+00 E2= -0.4530267220D+00 beta-beta T2 = 0.1907367827D-01 E2= -0.6936859037D-01 ANorm= 0.1074195551D+01 E2 = -0.5917639027D+00 EUMP2 = -0.57524700170801D+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= 2.85D-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 0.002924758 -0.003300081 0.001689949 2 8 0.000240572 0.000515100 0.001062437 3 1 0.000599647 0.001669601 0.000409646 4 1 -0.001059090 0.001189752 0.000446310 5 1 0.000973428 0.000829682 0.000683744 6 17 -0.003856256 -0.000906568 -0.001998063 7 1 0.000176941 0.000002513 -0.002294024 ------------------------------------------------------------------- Cartesian Forces: Max 0.003856256 RMS 0.001645862 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.001232( 1) 3 H 1 0.000401( 2) 2 -0.001251( 8) 4 H 1 -0.000664( 3) 2 -0.000524( 9) 3 0.002940( 14) 0 5 H 1 -0.000098( 4) 2 -0.001445( 10) 3 0.002440( 15) 0 X 1 0.000000( 5) 2 0.004666( 11) 3 -0.002301( 16) 0 6 Cl 1 -0.004402( 6) 6 -0.005201( 12) 2 -0.000095( 17) 0 7 H 2 -0.000605( 7) 1 -0.004051( 13) 3 -0.000115( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005201096 RMS 0.002482737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 48 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 47 48 Trust test= 7.47D+00 RLast= 4.83D-01 DXMaxT set to 4.14D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.39027 hoc -0.03702 0.19150 hcoh1 -0.37808 0.04688 0.59987 hcoh2 -0.31420 0.02995 0.17444 0.50712 clcxo 0.29032 -0.03216 -0.30073 -0.25166 0.25620 hoch 0.50446 -0.05822 -0.51820 -0.43066 0.42759 ch1 -0.00608 0.00191 0.01045 0.00619 -0.00389 ch2 0.00395 0.00222 0.00316 0.00001 0.00275 ch3 -0.02316 0.00106 0.01557 0.01214 -0.01940 ho 0.01002 0.00246 -0.00586 -0.00393 0.00595 hco1 0.04748 -0.01935 -0.10503 0.02352 0.02831 hco2 -0.15274 -0.00512 0.14081 0.06535 -0.12913 hco3 0.05749 0.01037 0.00871 -0.05580 0.04590 CO 0.06197 -0.00145 -0.07537 -0.04722 0.04878 CCl -0.00069 -0.00020 -0.00076 -0.00067 0.00045 hoch ch1 ch2 ch3 ho hoch 0.72418 ch1 -0.00827 0.35184 ch2 0.00715 0.00152 0.35189 ch3 -0.03724 0.00064 0.00036 0.35391 ho 0.00858 0.00117 0.00119 0.00026 0.55927 hco1 0.04771 -0.00887 -0.00705 -0.00912 0.00087 hco2 -0.20045 -0.00694 -0.01000 0.00134 -0.00162 hco3 0.05356 0.00025 0.00251 -0.00206 -0.00161 CO 0.09256 -0.00340 -0.00317 -0.00121 -0.00172 CCl 0.00109 -0.00030 -0.00026 -0.00022 -0.00003 hco1 hco2 hco3 CO CCl hco1 0.38113 hco2 0.01725 0.43699 hco3 0.06540 0.02902 0.43346 CO 0.04483 0.02038 -0.01490 0.39928 CCl 0.00016 -0.00003 0.00019 0.00102 0.00348 Eigenvalues --- 0.00042 0.02948 0.05712 0.18071 0.24726 Eigenvalues --- 0.31735 0.35022 0.35240 0.35529 0.41715 Eigenvalues --- 0.47250 0.50341 0.55930 2.094291000.00000 RFO step: Lambda=-1.00808504D-03. Quartic linear search produced a step of 0.43776. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.49992 -0.00520 -0.02876 -0.17877 -0.20753 2.29239 hoc 1.90810 -0.00405 0.00247 -0.02201 -0.01954 1.88857 hcoh1 2.05934 0.00294 -0.00010 0.00003 -0.00007 2.05927 hcoh2 -2.14517 0.00244 -0.00049 -0.00224 -0.00273 -2.14790 clcxo -0.43361 -0.00010 -0.17247 -0.14226 -0.31473 -0.74834 hoch 0.40233 -0.00012 0.11866 0.20112 0.31978 0.72211 ch1 2.06618 0.00040 0.00009 0.00148 0.00156 2.06775 ch2 2.06960 -0.00066 -0.00095 -0.00341 -0.00436 2.06524 ch3 2.07221 -0.00010 0.00146 0.00139 0.00285 2.07505 ho 1.82560 -0.00060 0.00053 0.00049 0.00102 1.82661 hco1 1.95779 -0.00125 0.00104 0.00206 0.00310 1.96089 hco2 1.88507 -0.00052 -0.00624 -0.01475 -0.02100 1.86407 hco3 1.95070 -0.00144 0.00771 0.01057 0.01828 1.96898 CO 2.67691 -0.00123 -0.00225 -0.00356 -0.00580 2.67111 CCl 9.44863 -0.00440 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.005201 0.000450 NO RMS Force 0.002146 0.000300 NO Maximum Displacement 0.319781 0.001800 NO RMS Displacement 0.127963 0.001200 NO Predicted change in Energy=-4.168291D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.413488( 1) 3 3 H 1 1.094204( 2) 2 112.351( 8) 4 4 H 1 1.092877( 3) 2 106.803( 9) 3 117.987( 14) 0 5 5 H 1 1.098071( 4) 2 112.814( 10) 3 -123.066( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 5.000000( 6) 6 131.344( 12) 2 -42.877( 17) 0 8 7 H 2 0.966603( 7) 1 108.207( 13) 3 41.374( 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 1.413488 3 1 1.011999 0.000000 -0.416102 4 1 -0.490962 -0.923862 -0.315938 5 1 -0.552237 0.848242 -0.425768 6 -1 -1.000000 0.000000 0.000000 7 17 3.302924 2.554137 2.750833 8 1 0.689035 0.606910 1.715501 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413488 0.000000 3 H 1.094204 2.090823 0.000000 4 H 1.092877 2.021256 1.767044 0.000000 5 H 1.098071 2.099368 1.779450 1.776561 0.000000 6 X 1.000000 1.731459 2.054575 1.101116 1.049422 7 Cl 5.000000 4.384223 4.669200 5.991253 5.278554 8 H 1.945778 0.966603 2.239727 2.803997 2.486771 6 7 8 6 X 0.000000 7 Cl 5.710153 0.000000 8 H 2.482765 3.419944 0.000000 Interatomic angles: O2-C1-H3=112.3509 O2-C1-H4=106.8034 H3-C1-H4=107.7915 O2-C1-H5=112.8141 H3-C1-H5=108.5228 H4-C1-H5=108.3607 O2-C1-X6= 90. H3-C1-X6=157.6491 H4-C1-X6= 63.3052 H5-C1-X6= 59.8069 O2-C1-Cl7= 56.6216 H3-C1-Cl7= 66.313 H4-C1-Cl7=152.5773 H5-C1-Cl7= 98.6811 X6-C1-Cl7=131.3445 C1-O2-H8=108.2068 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 -2.600176 0.506422 0.001545 2 8 -1.932166 -0.739248 -0.002630 3 1 -2.091404 1.253486 -0.615164 4 1 -3.589884 0.335620 -0.429365 5 1 -2.728939 0.917114 1.011748 6 17 2.379440 0.055398 -0.000695 7 1 -0.981877 -0.572539 0.056373 ---------------------------------------------------------- Rotational constants (GHZ): 31.1150898 1.3869064 1.3389973 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 75.3215940635 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.582D-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) = -574.655906734 A.U. after 10 cycles Convg = 0.9153D-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= 35464520 words. Actual scratch disk usage= 35022561 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 = 0.1908058638D-01 E2= -0.6939408981D-01 alpha-beta T2 = 0.1157742184D+00 E2= -0.4531259621D+00 beta-beta T2 = 0.1908058638D-01 E2= -0.6939408981D-01 ANorm= 0.1074213848D+01 E2 = -0.5919141417D+00 EUMP2 = -0.57524782087531D+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= 2.40D-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 0.000949192 -0.001985504 0.000078568 2 8 0.001773010 0.002021303 0.000642638 3 1 0.000854935 0.000829475 0.000449557 4 1 -0.000901579 0.000563558 -0.000632951 5 1 0.000679430 0.000443547 0.001539208 6 17 -0.003227004 -0.002271820 -0.002079327 7 1 -0.000127985 0.000399441 0.000002308 ------------------------------------------------------------------- Cartesian Forces: Max 0.003227004 RMS 0.001358316 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000645( 1) 3 H 1 0.000620( 2) 2 -0.001532( 8) 4 H 1 0.000112( 3) 2 0.001296( 9) 3 0.002097( 14) 0 5 H 1 -0.000596( 4) 2 -0.002945( 10) 3 0.001552( 15) 0 X 1 0.000000( 5) 2 0.003797( 11) 3 -0.001396( 16) 0 6 Cl 1 -0.004436( 6) 6 -0.003732( 12) 2 0.001774( 17) 0 7 H 2 0.000160( 7) 1 -0.000092( 13) 3 0.000667( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004436193 RMS 0.002031217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 49 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 48 49 Trust test= 1.97D+00 RLast= 4.96D-01 DXMaxT set to 5.85D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.38688 hoc -0.03736 0.19147 hcoh1 -0.37703 0.04697 0.59987 hcoh2 -0.31346 0.03002 0.17445 0.50715 clcxo 0.28875 -0.03235 -0.29915 -0.25048 0.25920 hoch 0.50711 -0.05793 -0.51981 -0.43184 0.42613 ch1 -0.00578 0.00194 0.01045 0.00619 -0.00345 ch2 0.00393 0.00222 0.00318 0.00003 0.00280 ch3 -0.02341 0.00103 0.01555 0.01213 -0.01981 ho 0.01007 0.00246 -0.00586 -0.00393 0.00601 hco1 0.04678 -0.01942 -0.10504 0.02350 0.02719 hco2 -0.15236 -0.00509 0.14092 0.06544 -0.12820 hco3 0.05628 0.01026 0.00861 -0.05588 0.04376 CO 0.06215 -0.00143 -0.07534 -0.04720 0.04916 CCl -0.00055 -0.00019 -0.00076 -0.00067 0.00065 hoch ch1 ch2 ch3 ho hoch 0.72404 ch1 -0.00872 0.35184 ch2 0.00711 0.00153 0.35189 ch3 -0.03683 0.00064 0.00035 0.35392 ho 0.00851 0.00117 0.00119 0.00026 0.55927 hco1 0.04883 -0.00887 -0.00706 -0.00910 0.00088 hco2 -0.20129 -0.00691 -0.00998 0.00131 -0.00162 hco3 0.05565 0.00023 0.00248 -0.00202 -0.00161 CO 0.09220 -0.00340 -0.00316 -0.00122 -0.00172 CCl 0.00088 -0.00030 -0.00025 -0.00022 -0.00003 hco1 hco2 hco3 CO CCl hco1 0.38115 hco2 0.01717 0.43710 hco3 0.06548 0.02884 0.43370 CO 0.04481 0.02042 -0.01496 0.39929 CCl 0.00016 -0.00001 0.00017 0.00103 0.00348 Eigenvalues --- 0.00218 0.02813 0.05668 0.18064 0.24726 Eigenvalues --- 0.31735 0.35021 0.35241 0.35529 0.41717 Eigenvalues --- 0.47250 0.50337 0.55931 2.094271000.00000 RFO step: Lambda=-6.58904454D-04. Quartic linear search produced a step of 0.22327. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.29239 -0.00373 -0.04633 -0.03774 -0.08407 2.20832 hoc 1.88857 -0.00009 -0.00436 0.00553 0.00117 1.88974 hcoh1 2.05927 0.00210 -0.00002 0.01118 0.01117 2.07043 hcoh2 -2.14790 0.00155 -0.00061 0.00998 0.00937 -2.13853 clcxo -0.74834 0.00177 -0.07027 0.19650 0.12624 -0.62210 hoch 0.72211 0.00067 0.07140 -0.06993 0.00147 0.72358 ch1 2.06775 0.00062 0.00035 0.00119 0.00154 2.06928 ch2 2.06524 0.00011 -0.00097 0.00139 0.00042 2.06566 ch3 2.07505 -0.00060 0.00064 -0.00175 -0.00111 2.07394 ho 1.82661 0.00016 0.00023 0.00039 0.00061 1.82723 hco1 1.96089 -0.00153 0.00069 -0.00045 0.00025 1.96114 hco2 1.86407 0.00130 -0.00469 0.01197 0.00728 1.87135 hco3 1.96898 -0.00294 0.00408 -0.01324 -0.00916 1.95982 CO 2.67111 0.00064 -0.00130 0.00277 0.00147 2.67258 CCl 9.44863 -0.00444 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.003732 0.000450 NO RMS Force 0.001652 0.000300 NO Maximum Displacement 0.126237 0.001800 NO RMS Displacement 0.039466 0.001200 NO Predicted change in Energy=-3.456996D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.414267( 1) 3 3 H 1 1.095017( 2) 2 112.365( 8) 4 4 H 1 1.093098( 3) 2 107.221( 9) 3 118.627( 14) 0 5 5 H 1 1.097482( 4) 2 112.289( 10) 3 -122.529( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 5.000000( 6) 6 126.527( 12) 2 -35.644( 17) 0 8 7 H 2 0.966927( 7) 1 108.274( 13) 3 41.458( 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 1.414267 3 1 1.012648 0.000000 -0.416659 4 1 -0.500235 -0.916463 -0.323612 5 1 -0.546050 0.856170 -0.416257 6 -1 -1.000000 0.000000 0.000000 7 17 2.976038 2.341383 3.265137 8 1 0.688107 0.607892 1.717457 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.414267 0.000000 3 H 1.095017 2.092307 0.000000 4 H 1.093098 2.027402 1.771264 0.000000 5 H 1.097482 2.093326 1.778361 1.775644 0.000000 6 X 1.000000 1.732094 2.055324 1.092883 1.054688 7 Cl 5.000000 4.214807 4.784621 5.964659 5.306941 8 H 1.947481 0.966927 2.242613 2.811009 2.477401 6 7 8 6 X 0.000000 7 Cl 5.652617 0.000000 8 H 2.483726 3.261125 0.000000 Interatomic angles: O2-C1-H3=112.365 O2-C1-H4=107.2205 H3-C1-H4=108.0929 O2-C1-H5=112.2893 H3-C1-H5=108.4093 H4-C1-H5=108.3054 O2-C1-X6= 90. H3-C1-X6=157.635 H4-C1-X6= 62.7657 H5-C1-X6= 60.1621 O2-C1-Cl7= 49.2297 H3-C1-Cl7= 72.4249 H4-C1-Cl7=149.1286 H5-C1-Cl7=100.2832 X6-C1-Cl7=126.5274 C1-O2-H8=108.2739 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 -2.642026 0.446297 0.000281 2 8 -1.803897 -0.692862 -0.002121 3 1 -2.247916 1.254861 -0.624190 4 1 -3.606931 0.139007 -0.411294 5 1 -2.807940 0.838877 1.011628 6 17 2.343058 0.060371 -0.000684 7 1 -0.885857 -0.393943 0.050758 ---------------------------------------------------------- Rotational constants (GHZ): 35.7849952 1.4261691 1.3835029 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 76.0443254766 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.515D-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) = -574.655914156 A.U. after 10 cycles Convg = 0.8588D-08 -V/T = 2.0003 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= 35427352 words. Actual scratch disk usage= 34985748 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 = 0.1911419703D-01 E2= -0.6945288514D-01 alpha-beta T2 = 0.1159055850D+00 E2= -0.4533348872D+00 beta-beta T2 = 0.1911419703D-01 E2= -0.6945288514D-01 ANorm= 0.1074306278D+01 E2 = -0.5922406574D+00 EUMP2 = -0.57524815481366D+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= 5.20D-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 0.000924138 -0.000144254 0.002205299 2 8 0.001690053 0.000694026 -0.001703969 3 1 0.000545596 0.000129733 0.000262421 4 1 -0.000369009 0.000488389 -0.000127723 5 1 0.000352053 0.000589194 0.000353125 6 17 -0.003000987 -0.002110791 -0.003218055 7 1 -0.000141844 0.000353703 0.002228903 ------------------------------------------------------------------- Cartesian Forces: Max 0.003218055 RMS 0.001418925 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000525( 1) 3 H 1 0.000405( 2) 2 -0.000932( 8) 4 H 1 -0.000203( 3) 2 0.000406( 9) 3 0.001101( 14) 0 5 H 1 0.000151( 4) 2 -0.000919( 10) 3 0.001178( 15) 0 X 1 0.000000( 5) 2 0.000419( 11) 3 -0.001407( 16) 0 6 Cl 1 -0.004876( 6) 6 -0.001160( 12) 2 -0.001214( 17) 0 7 H 2 0.000820( 7) 1 0.003794( 13) 3 0.000623( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004876123 RMS 0.001653098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 50 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 48 49 50 Trust test= 9.66D-01 RLast= 1.53D-01 DXMaxT set to 5.85D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.37824 hoc -0.02840 0.19157 hcoh1 -0.37254 0.04606 0.59909 hcoh2 -0.30924 0.02927 0.17376 0.50653 clcxo 0.28940 -0.04100 -0.30155 -0.25307 0.26325 hoch 0.51023 -0.06056 -0.52177 -0.43356 0.42568 ch1 -0.00432 0.00181 0.01025 0.00602 -0.00437 ch2 0.00346 0.00222 0.00324 0.00008 0.00326 ch3 -0.02344 0.00110 0.01556 0.01214 -0.02014 ho 0.01216 0.00242 -0.00611 -0.00414 0.00416 hco1 0.04350 -0.01952 -0.10475 0.02373 0.02940 hco2 -0.15048 -0.00553 0.14062 0.06517 -0.12910 hco3 0.05194 0.01084 0.00920 -0.05536 0.04587 CO 0.06378 -0.00149 -0.07552 -0.04735 0.04795 CCl -0.00125 -0.00019 -0.00068 -0.00060 0.00146 hoch ch1 ch2 ch3 ho hoch 0.72331 ch1 -0.00934 0.35180 ch2 0.00724 0.00154 0.35189 ch3 -0.03666 0.00065 0.00034 0.35393 ho 0.00785 0.00113 0.00120 0.00027 0.55924 hco1 0.05028 -0.00883 -0.00707 -0.00912 0.00089 hco2 -0.20218 -0.00699 -0.00995 0.00130 -0.00173 hco3 0.05778 0.00037 0.00243 -0.00202 -0.00144 CO 0.09156 -0.00343 -0.00316 -0.00121 -0.00175 CCl 0.00101 -0.00029 -0.00025 -0.00023 -0.00003 hco1 hco2 hco3 CO CCl hco1 0.38119 hco2 0.01727 0.43700 hco3 0.06533 0.02903 0.43332 CO 0.04481 0.02035 -0.01485 0.39927 CCl 0.00016 0.00003 0.00011 0.00104 0.00348 Eigenvalues --- 0.00162 0.02436 0.05300 0.18211 0.24727 Eigenvalues --- 0.31744 0.35020 0.35236 0.35531 0.41689 Eigenvalues --- 0.47249 0.50312 0.55931 2.094131000.00000 RFO step: Lambda=-1.11669778D-03. Quartic linear search produced a step of -0.01706. Maximum step size ( 0.585) exceeded in Quadratic search. -- Step size scaled by 0.996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.20832 -0.00116 0.00143 -0.28964 -0.28821 1.92012 hoc 1.88974 0.00379 -0.00002 0.03070 0.03068 1.92041 hcoh1 2.07043 0.00110 -0.00019 0.01170 0.01151 2.08195 hcoh2 -2.13853 0.00118 -0.00016 0.00911 0.00895 -2.12958 clcxo -0.62210 -0.00121 -0.00215 -0.33268 -0.33484 -0.95694 hoch 0.72358 0.00062 -0.00003 0.41283 0.41280 1.13638 ch1 2.06928 0.00040 -0.00003 0.00360 0.00357 2.07285 ch2 2.06566 -0.00020 -0.00001 -0.00380 -0.00380 2.06185 ch3 2.07394 0.00015 0.00002 0.00433 0.00435 2.07829 ho 1.82723 0.00082 -0.00001 0.00445 0.00444 1.83166 hco1 1.96114 -0.00093 0.00000 0.00482 0.00482 1.96595 hco2 1.87135 0.00041 -0.00012 -0.01169 -0.01182 1.85954 hco3 1.95982 -0.00092 0.00016 0.01280 0.01296 1.97277 CO 2.67258 0.00052 -0.00003 -0.00315 -0.00318 2.66940 CCl 9.44863 -0.00488 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.003794 0.000450 NO RMS Force 0.001289 0.000300 NO Maximum Displacement 0.412801 0.001800 NO RMS Displacement 0.156449 0.001200 NO Predicted change in Energy=-3.488713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.412584( 1) 3 3 H 1 1.096907( 2) 2 112.641( 8) 4 4 H 1 1.091085( 3) 2 106.544( 9) 3 119.287( 14) 0 5 5 H 1 1.099782( 4) 2 113.032( 10) 3 -122.016( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 5.000000( 6) 6 110.014( 12) 2 -54.828( 17) 0 8 7 H 2 0.969274( 7) 1 110.032( 13) 3 65.110( 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 1.412584 3 1 1.012375 0.000000 -0.422259 4 1 -0.511644 -0.912231 -0.310680 5 1 -0.536584 0.858173 -0.430277 6 -1 -1.000000 0.000000 0.000000 7 17 1.711290 3.840313 2.706194 8 1 0.383266 0.826055 1.744598 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412584 0.000000 3 H 1.096907 2.095603 0.000000 4 H 1.091085 2.015833 1.779676 0.000000 5 H 1.099782 2.102503 1.770818 1.774615 0.000000 6 X 1.000000 1.730721 2.056199 1.080361 1.065999 7 Cl 5.000000 4.398857 5.002369 6.052242 4.876837 8 H 1.967964 0.969274 2.402793 2.836665 2.361617 6 7 8 6 X 0.000000 7 Cl 5.424258 0.000000 8 H 2.374745 3.431336 0.000000 Interatomic angles: O2-C1-H3=112.6409 O2-C1-H4=106.5435 H3-C1-H4=108.8553 O2-C1-H5=113.0316 H3-C1-H5=107.4391 H4-C1-H5=108.1923 O2-C1-X6= 90. H3-C1-X6=157.3591 H4-C1-X6= 62.0351 H5-C1-X6= 60.7974 O2-C1-Cl7= 57.232 H3-C1-Cl7= 83.827 H4-C1-Cl7=163.0912 H5-C1-Cl7= 77.2565 X6-C1-Cl7=110.0145 C1-O2-H8=110.0316 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 2.596770 0.511702 0.000983 2 8 1.943915 -0.740964 -0.001037 3 1 2.426411 1.075161 0.926563 4 1 3.663959 0.306009 -0.095263 5 1 2.294272 1.155915 -0.837471 6 17 -2.382329 0.055000 -0.000255 7 1 0.983015 -0.614591 0.012911 ---------------------------------------------------------- Rotational constants (GHZ): 30.7460724 1.3836697 1.3351457 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 75.2200640989 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.637D-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) = -574.656225103 A.U. after 14 cycles Convg = 0.2332D-08 -V/T = 2.0003 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= 35376237 words. Actual scratch disk usage= 34935284 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 = 0.1907905980D-01 E2= -0.6936929561D-01 alpha-beta T2 = 0.1157988000D+00 E2= -0.4530681493D+00 beta-beta T2 = 0.1907905980D-01 E2= -0.6936929561D-01 ANorm= 0.1074223868D+01 E2 = -0.5918067406D+00 EUMP2 = -0.57524803184327D+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= 3.75D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000656396 0.005456258 0.000030641 2 8 0.000176217 0.001630482 0.003139338 3 1 0.000394607 -0.000789392 0.001034080 4 1 0.000404855 -0.000700835 -0.000521893 5 1 0.000282182 -0.001058334 0.002651710 6 17 -0.001585201 -0.003670582 -0.001876703 7 1 -0.000329056 -0.000867597 -0.004457173 ------------------------------------------------------------------- Cartesian Forces: Max 0.005456258 RMS 0.002115587 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.001318( 1) 3 H 1 -0.000034( 2) 2 -0.002293( 8) 4 H 1 0.000545( 3) 2 0.000789( 9) 3 -0.001376( 14) 0 5 H 1 -0.002001( 4) 2 -0.004220( 10) 3 -0.000616( 15) 0 X 1 0.000000( 5) 2 0.002038( 11) 3 0.000366( 16) 0 6 Cl 1 -0.004378( 6) 6 -0.000874( 12) 2 0.005152( 17) 0 7 H 2 -0.002396( 7) 1 -0.007089( 13) 3 -0.000115( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007089470 RMS 0.002776611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 51 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 48 49 50 Trust test=-3.52D-01 RLast= 6.06D-01 DXMaxT set to 2.92D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.37623 hoc -0.02392 0.19161 hcoh1 -0.37050 0.04560 0.59872 hcoh2 -0.30729 0.02889 0.17343 0.50623 clcxo 0.28930 -0.04536 -0.30271 -0.25434 0.26552 hoch 0.51023 -0.06187 -0.52261 -0.43431 0.42567 ch1 -0.00364 0.00175 0.01015 0.00594 -0.00482 ch2 0.00325 0.00221 0.00327 0.00010 0.00348 ch3 -0.02345 0.00113 0.01557 0.01214 -0.02031 ho 0.01317 0.00239 -0.00623 -0.00424 0.00323 hco1 0.04187 -0.01956 -0.10460 0.02384 0.03051 hco2 -0.14957 -0.00576 0.14048 0.06503 -0.12955 hco3 0.04985 0.01113 0.00949 -0.05511 0.04690 CO 0.06459 -0.00153 -0.07561 -0.04743 0.04735 CCl -0.00158 -0.00018 -0.00063 -0.00057 0.00187 hoch ch1 ch2 ch3 ho hoch 0.72403 ch1 -0.00962 0.35178 ch2 0.00729 0.00155 0.35189 ch3 -0.03658 0.00065 0.00034 0.35393 ho 0.00755 0.00111 0.00120 0.00028 0.55923 hco1 0.05099 -0.00881 -0.00707 -0.00913 0.00089 hco2 -0.20261 -0.00703 -0.00994 0.00129 -0.00179 hco3 0.05879 0.00044 0.00241 -0.00202 -0.00135 CO 0.09125 -0.00345 -0.00315 -0.00121 -0.00176 CCl 0.00107 -0.00028 -0.00025 -0.00023 -0.00003 hco1 hco2 hco3 CO CCl hco1 0.38121 hco2 0.01733 0.43695 hco3 0.06526 0.02913 0.43313 CO 0.04482 0.02031 -0.01480 0.39926 CCl 0.00016 0.00005 0.00008 0.00104 0.00348 Eigenvalues --- 0.00214 0.02359 0.05210 0.18348 0.24731 Eigenvalues --- 0.31751 0.35020 0.35234 0.35533 0.41679 Eigenvalues --- 0.47249 0.50303 0.55933 2.094091000.00000 RFO step: Lambda=-2.09195410D-04. Quartic linear search produced a step of -0.50066. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.92012 -0.00087 0.14429 -0.08196 0.06234 1.98245 hoc 1.92041 -0.00709 -0.01536 0.00279 -0.01257 1.90785 hcoh1 2.08195 -0.00138 -0.00576 0.00420 -0.00156 2.08039 hcoh2 -2.12958 -0.00062 -0.00448 0.00553 0.00105 -2.12853 clcxo -0.95694 0.00515 0.16764 0.03088 0.19852 -0.75841 hoch 1.13638 -0.00011 -0.20668 0.04879 -0.15788 0.97850 ch1 2.07285 -0.00003 -0.00179 0.00123 -0.00056 2.07230 ch2 2.06185 0.00054 0.00190 -0.00007 0.00184 2.06369 ch3 2.07829 -0.00200 -0.00218 -0.00171 -0.00388 2.07440 ho 1.83166 -0.00240 -0.00222 -0.00023 -0.00245 1.82921 hco1 1.96595 -0.00229 -0.00241 -0.00229 -0.00470 1.96125 hco2 1.85954 0.00079 0.00592 0.00348 0.00940 1.86894 hco3 1.97277 -0.00422 -0.00649 -0.00583 -0.01232 1.96046 CO 2.66940 -0.00132 0.00159 -0.00122 0.00037 2.66977 CCl 9.44863 -0.00438 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.007089 0.000450 NO RMS Force 0.002870 0.000300 NO Maximum Displacement 0.198521 0.001800 NO RMS Displacement 0.067662 0.001200 NO Predicted change in Energy=-9.390517D-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 1.412781( 1) 3 3 H 1 1.096612( 2) 2 112.372( 8) 4 4 H 1 1.092058( 3) 2 107.082( 9) 3 119.197( 14) 0 5 5 H 1 1.097728( 4) 2 112.326( 10) 3 -121.956( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 5.000000( 6) 6 113.586( 12) 2 -43.454( 17) 0 8 7 H 2 0.967977( 7) 1 109.312( 13) 3 56.064( 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 1.412781 3 1 1.014075 0.000000 -0.417383 4 1 -0.509226 -0.911251 -0.320783 5 1 -0.537437 0.861557 -0.416997 6 -1 -1.000000 0.000000 0.000000 7 17 2.000646 3.151571 3.326411 8 1 0.509985 0.757905 1.732897 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412781 0.000000 3 H 1.096612 2.092331 0.000000 4 H 1.092058 2.023594 1.777683 0.000000 5 H 1.097728 2.092655 1.774676 1.775641 0.000000 6 X 1.000000 1.730881 2.056869 1.083577 1.063077 7 Cl 5.000000 4.194874 4.992166 6.008994 5.069432 8 H 1.958937 0.967977 2.335001 2.835925 2.393717 6 7 8 6 X 0.000000 7 Cl 5.477344 0.000000 8 H 2.420208 3.238981 0.000000 Interatomic angles: O2-C1-H3=112.3716 O2-C1-H4=107.0821 H3-C1-H4=108.6268 O2-C1-H5=112.3258 H3-C1-H5=107.9482 H4-C1-H5=108.3626 O2-C1-X6= 90. H3-C1-X6=157.6284 H4-C1-X6= 62.2056 H5-C1-X6= 60.6863 O2-C1-Cl7= 48.296 H3-C1-Cl7= 83.2926 H4-C1-Cl7=155.2246 H5-C1-Cl7= 87.3587 X6-C1-Cl7=113.5863 C1-O2-H8=109.3116 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 -2.647046 0.438396 -0.000108 2 8 -1.789510 -0.684358 0.002324 3 1 -2.468539 1.098079 -0.857728 4 1 -3.670046 0.060574 -0.057653 5 1 -2.550939 1.038495 0.914032 6 17 2.338668 0.060697 0.000364 7 1 -0.869484 -0.384523 -0.022776 ---------------------------------------------------------- Rotational constants (GHZ): 36.5430990 1.4307996 1.3889027 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 76.1375283137 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.525D-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) = -574.656399206 A.U. after 14 cycles Convg = 0.2560D-08 -V/T = 2.0003 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= 35422697 words. Actual scratch disk usage= 34981221 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 = 0.1911068042D-01 E2= -0.6944283682D-01 alpha-beta T2 = 0.1158842276D+00 E2= -0.4532792133D+00 beta-beta T2 = 0.1911068042D-01 E2= -0.6944283682D-01 ANorm= 0.1074293065D+01 E2 = -0.5921648870D+00 EUMP2 = -0.57524856409332D+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= 3.50D-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 0.001605249 0.003846465 0.002651145 2 8 0.000538976 -0.000533179 -0.000180069 3 1 0.000269430 -0.000623885 0.000080195 4 1 0.000192070 -0.000035862 0.000109602 5 1 -0.000120250 -0.000048943 0.000354817 6 17 -0.001861417 -0.003154025 -0.003309002 7 1 -0.000624059 0.000549428 0.000293311 ------------------------------------------------------------------- Cartesian Forces: Max 0.003846465 RMS 0.001555462 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000113( 1) 3 H 1 0.000219( 2) 2 -0.000366( 8) 4 H 1 -0.000092( 3) 2 -0.000178( 9) 3 -0.000365( 14) 0 5 H 1 -0.000114( 4) 2 -0.000698( 10) 3 -0.000245( 15) 0 X 1 0.000000( 5) 2 -0.000809( 11) 3 0.000838( 16) 0 6 Cl 1 -0.004934( 6) 6 0.001164( 12) 2 0.000119( 17) 0 7 H 2 0.000198( 7) 1 0.000441( 13) 3 0.001423( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004934254 RMS 0.001296659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 52 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 49 51 50 52 Trust test= 4.36D+00 RLast= 3.68D-01 DXMaxT set to 4.14D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.37832 hoc -0.02787 0.19258 hcoh1 -0.37226 0.04594 0.59891 hcoh2 -0.30830 0.02908 0.17356 0.50632 clcxo 0.29015 -0.05115 -0.30380 -0.25496 0.27106 hoch 0.51317 -0.05578 -0.52092 -0.43349 0.42105 ch1 -0.00339 0.00180 0.01016 0.00592 -0.00525 ch2 0.00346 0.00212 0.00325 0.00009 0.00398 ch3 -0.02488 0.00137 0.01566 0.01221 -0.02145 ho 0.01186 0.00264 -0.00614 -0.00419 0.00132 hco1 0.03990 -0.01928 -0.10447 0.02396 0.02974 hco2 -0.14954 -0.00601 0.14045 0.06502 -0.12900 hco3 0.04634 0.01168 0.00972 -0.05491 0.04540 CO 0.06381 -0.00145 -0.07558 -0.04741 0.04625 CCl -0.00122 -0.00023 -0.00065 -0.00058 0.00245 hoch ch1 ch2 ch3 ho hoch 0.72056 ch1 -0.00966 0.35177 ch2 0.00687 0.00154 0.35190 ch3 -0.03475 0.00068 0.00032 0.35396 ho 0.00963 0.00113 0.00117 0.00034 0.55929 hco1 0.05305 -0.00877 -0.00710 -0.00910 0.00096 hco2 -0.20308 -0.00706 -0.00991 0.00125 -0.00187 hco3 0.06269 0.00053 0.00236 -0.00197 -0.00122 CO 0.09252 -0.00344 -0.00316 -0.00120 -0.00175 CCl 0.00046 -0.00028 -0.00024 -0.00024 -0.00003 hco1 hco2 hco3 CO CCl hco1 0.38123 hco2 0.01731 0.43699 hco3 0.06526 0.02910 0.43309 CO 0.04483 0.02027 -0.01476 0.39925 CCl 0.00015 0.00008 0.00005 0.00104 0.00348 Eigenvalues --- 0.00386 0.02646 0.05180 0.18464 0.24731 Eigenvalues --- 0.31763 0.35021 0.35233 0.35537 0.41672 Eigenvalues --- 0.47248 0.50295 0.55938 2.094111000.00000 RFO step: Lambda=-2.96476287D-05. Quartic linear search produced a step of 0.11035. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.98245 0.00116 -0.02492 0.02487 -0.00005 1.98240 hoc 1.90785 0.00044 0.00200 -0.00152 0.00048 1.90833 hcoh1 2.08039 -0.00037 0.00110 0.00697 0.00807 2.08845 hcoh2 -2.12853 -0.00025 0.00110 0.00623 0.00734 -2.12119 clcxo -0.75841 0.00012 -0.01504 -0.01276 -0.02780 -0.78621 hoch 0.97850 0.00142 0.02813 0.00135 0.02948 1.00798 ch1 2.07230 0.00022 0.00033 0.00037 0.00070 2.07300 ch2 2.06369 -0.00009 -0.00022 -0.00036 -0.00058 2.06311 ch3 2.07440 -0.00011 0.00005 0.00014 0.00019 2.07460 ho 1.82921 0.00020 0.00022 -0.00016 0.00006 1.82927 hco1 1.96125 -0.00037 0.00001 -0.00073 -0.00072 1.96054 hco2 1.86894 -0.00018 -0.00027 0.00185 0.00158 1.87052 hco3 1.96046 -0.00070 0.00007 -0.00244 -0.00237 1.95809 CO 2.66977 0.00011 -0.00031 -0.00069 -0.00100 2.66877 CCl 9.44863 -0.00493 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.001423 0.000450 NO RMS Force 0.000571 0.000300 NO Maximum Displacement 0.029478 0.001800 NO RMS Displacement 0.010867 0.001200 NO Predicted change in Energy=-1.842450D-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 1.412253( 1) 3 3 H 1 1.096982( 2) 2 112.330( 8) 4 4 H 1 1.091752( 3) 2 107.173( 9) 3 119.660( 14) 0 5 5 H 1 1.097831( 4) 2 112.190( 10) 3 -121.535( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 5.000000( 6) 6 113.583( 12) 2 -45.047( 17) 0 8 7 H 2 0.968009( 7) 1 109.339( 13) 3 57.753( 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 1.412253 3 1 1.014718 0.000000 -0.416795 4 1 -0.516165 -0.906416 -0.322343 5 1 -0.531666 0.866397 -0.414632 6 -1 -1.000000 0.000000 0.000000 7 17 2.000395 3.242890 3.237604 8 1 0.487358 0.772502 1.732820 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412253 0.000000 3 H 1.096982 2.091667 0.000000 4 H 1.091752 2.024066 1.781604 0.000000 5 H 1.097831 2.090652 1.772555 1.775282 0.000000 6 X 1.000000 1.730451 2.057379 1.076844 1.068598 7 Cl 5.000000 4.224905 4.984228 6.018558 5.039632 8 H 1.958812 0.968009 2.344294 2.837168 2.378819 6 7 8 6 X 0.000000 7 Cl 5.477298 0.000000 8 H 2.410739 3.264425 0.000000 Interatomic angles: O2-C1-H3=112.3304 O2-C1-H4=107.1727 H3-C1-H4=108.9747 O2-C1-H5=112.1903 H3-C1-H5=107.7263 H4-C1-H5=108.3452 O2-C1-X6= 90. H3-C1-X6=157.6696 H4-C1-X6= 61.7847 H5-C1-X6= 61.0342 O2-C1-Cl7= 49.6451 H3-C1-Cl7= 82.8739 H4-C1-Cl7=156.7527 H5-C1-Cl7= 85.7827 X6-C1-Cl7=113.5831 C1-O2-H8=109.3393 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 -2.640056 0.449720 -0.000729 2 8 -1.812226 -0.694463 0.000694 3 1 -2.452676 1.098664 -0.865096 4 1 -3.673569 0.099781 -0.036986 5 1 -2.511917 1.055334 0.905938 6 17 2.344744 0.060142 0.000219 7 1 -0.884342 -0.418812 -0.008760 ---------------------------------------------------------- Rotational constants (GHZ): 35.5069808 1.4241725 1.3810981 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 76.0134152250 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.538D-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) = -574.656492734 A.U. after 9 cycles Convg = 0.9498D-08 -V/T = 2.0003 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= 35380892 words. Actual scratch disk usage= 34939853 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 = 0.1910196632D-01 E2= -0.6942876586D-01 alpha-beta T2 = 0.1158475217D+00 E2= -0.4532236211D+00 beta-beta T2 = 0.1910196632D-01 E2= -0.6942876586D-01 ANorm= 0.1074267869D+01 E2 = -0.5920811528D+00 EUMP2 = -0.57524857388690D+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= 4.06D-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 0.001753230 0.005285243 0.002216163 2 8 0.000240781 -0.000655862 0.000690685 3 1 0.000003946 -0.001158858 0.000091367 4 1 0.000502978 -0.000297418 0.000129952 5 1 -0.000295466 -0.000248883 0.000243375 6 17 -0.001939504 -0.003233079 -0.003102731 7 1 -0.000265965 0.000308857 -0.000268812 ------------------------------------------------------------------- Cartesian Forces: Max 0.005285243 RMS 0.001730429 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000422( 1) 3 H 1 -0.000031( 2) 2 -0.000178( 8) 4 H 1 -0.000029( 3) 2 -0.000262( 9) 3 -0.001152( 14) 0 5 H 1 -0.000145( 4) 2 -0.000422( 10) 3 -0.000734( 15) 0 X 1 0.000000( 5) 2 0.000137( 11) 3 0.000336( 16) 0 6 Cl 1 -0.004882( 6) 6 0.000141( 12) 2 0.000767( 17) 0 7 H 2 0.000024( 7) 1 -0.000536( 13) 3 0.000673( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004881942 RMS 0.001239571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 53 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 49 51 50 52 53 Trust test= 5.32D-01 RLast= 4.21D-02 DXMaxT set to 4.14D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.38068 hoc -0.02840 0.19297 hcoh1 -0.37493 0.04704 0.60495 hcoh2 -0.31030 0.03000 0.17829 0.50991 clcxo 0.29197 -0.05678 -0.31382 -0.26192 0.28162 hoch 0.51176 -0.05083 -0.51209 -0.42845 0.41836 ch1 -0.00337 0.00189 0.01042 0.00608 -0.00581 ch2 0.00343 0.00203 0.00318 0.00008 0.00406 ch3 -0.02519 0.00149 0.01602 0.01254 -0.02273 ho 0.01195 0.00271 -0.00636 -0.00441 0.00087 hco1 0.03943 -0.01926 -0.10425 0.02425 0.02869 hco2 -0.15026 -0.00592 0.14191 0.06618 -0.13114 hco3 0.04560 0.01167 0.00990 -0.05444 0.04302 CO 0.06448 -0.00160 -0.07713 -0.04875 0.04898 CCl -0.00127 -0.00024 -0.00057 -0.00049 0.00257 hoch ch1 ch2 ch3 ho hoch 0.70638 ch1 -0.00975 0.35176 ch2 0.00730 0.00155 0.35189 ch3 -0.03318 0.00073 0.00028 0.35398 ho 0.00944 0.00111 0.00117 0.00037 0.55931 hco1 0.05539 -0.00870 -0.00715 -0.00913 0.00101 hco2 -0.20110 -0.00701 -0.00991 0.00131 -0.00198 hco3 0.06818 0.00068 0.00221 -0.00207 -0.00106 CO 0.08898 -0.00354 -0.00311 -0.00123 -0.00172 CCl 0.00057 -0.00028 -0.00025 -0.00025 -0.00004 hco1 hco2 hco3 CO CCl hco1 0.38112 hco2 0.01735 0.43738 hco3 0.06493 0.02911 0.43220 CO 0.04491 0.01986 -0.01446 0.39954 CCl 0.00013 0.00012 0.00000 0.00103 0.00348 Eigenvalues --- 0.00264 0.03023 0.05747 0.18625 0.24727 Eigenvalues --- 0.31770 0.35019 0.35231 0.35539 0.41637 Eigenvalues --- 0.47249 0.50251 0.55940 2.093451000.00000 RFO step: Lambda=-1.08955821D-05. Quartic linear search produced a step of -0.31142. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.98240 0.00014 0.00002 -0.03939 -0.03937 1.94303 hoc 1.90833 -0.00054 -0.00015 -0.00132 -0.00147 1.90686 hcoh1 2.08845 -0.00115 -0.00251 -0.00420 -0.00672 2.08174 hcoh2 -2.12119 -0.00073 -0.00228 -0.00294 -0.00523 -2.12642 clcxo -0.78621 0.00077 0.00866 -0.01567 -0.00701 -0.79322 hoch 1.00798 0.00067 -0.00918 0.03386 0.02468 1.03266 ch1 2.07300 -0.00003 -0.00022 0.00057 0.00035 2.07335 ch2 2.06311 -0.00003 0.00018 -0.00029 -0.00011 2.06301 ch3 2.07460 -0.00015 -0.00006 -0.00075 -0.00081 2.07379 ho 1.82927 0.00002 -0.00002 0.00037 0.00035 1.82962 hco1 1.96054 -0.00018 0.00022 -0.00120 -0.00098 1.95955 hco2 1.87052 -0.00026 -0.00049 -0.00133 -0.00182 1.86870 hco3 1.95809 -0.00042 0.00074 -0.00075 -0.00002 1.95807 CO 2.66877 0.00042 0.00031 0.00055 0.00086 2.66963 CCl 9.44863 -0.00488 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.001152 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.039373 0.001800 NO RMS Displacement 0.012354 0.001200 NO Predicted change in Energy=-7.954009D-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 1.412710( 1) 3 3 H 1 1.097169( 2) 2 112.274( 8) 4 4 H 1 1.091696( 3) 2 107.068( 9) 3 119.275( 14) 0 5 5 H 1 1.097403( 4) 2 112.189( 10) 3 -121.835( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 5.000000( 6) 6 111.327( 12) 2 -45.448( 17) 0 8 7 H 2 0.968193( 7) 1 109.255( 13) 3 59.167( 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 1.412710 3 1 1.015299 0.000000 -0.415870 4 1 -0.510326 -0.910326 -0.320426 5 1 -0.535982 0.863276 -0.414453 6 -1 -1.000000 0.000000 0.000000 7 17 1.818468 3.319090 3.267540 8 1 0.468474 0.784848 1.731996 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412710 0.000000 3 H 1.097169 2.091539 0.000000 4 H 1.091696 2.023088 1.779139 0.000000 5 H 1.097403 2.090705 1.775308 1.776278 0.000000 6 X 1.000000 1.730823 2.057760 1.082195 1.064110 7 Cl 5.000000 4.214686 5.022843 6.015375 5.013136 8 H 1.958383 0.968193 2.351241 2.836212 2.371144 6 7 8 6 X 0.000000 7 Cl 5.443982 0.000000 8 H 2.402543 3.256188 0.000000 Interatomic angles: O2-C1-H3=112.2742 O2-C1-H4=107.0683 H3-C1-H4=108.7432 O2-C1-H5=112.1893 H3-C1-H5=107.9877 H4-C1-H5=108.4695 O2-C1-X6= 90. H3-C1-X6=157.7258 H4-C1-X6= 62.1303 H5-C1-X6= 60.7639 O2-C1-Cl7= 49.1934 H3-C1-Cl7= 84.9026 H4-C1-Cl7=156.2569 H5-C1-Cl7= 84.3901 X6-C1-Cl7=111.3272 C1-O2-H8=109.2551 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 2.642419 0.446282 -0.000024 2 8 1.804498 -0.691097 -0.002573 3 1 2.496393 1.068405 0.891839 4 1 3.672652 0.085315 -0.011091 5 1 2.485974 1.078299 -0.883410 6 17 -2.342662 0.060325 -0.000501 7 1 0.879731 -0.406464 0.031897 ---------------------------------------------------------- Rotational constants (GHZ): 35.8400623 1.4264407 1.3837812 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 76.0535168069 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.537D-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) = -574.656452675 A.U. after 13 cycles Convg = 0.8209D-08 -V/T = 2.0003 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= 35297264 words. Actual scratch disk usage= 34857103 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 = 0.1910600397D-01 E2= -0.6943412936D-01 alpha-beta T2 = 0.1158690592D+00 E2= -0.4532548823D+00 beta-beta T2 = 0.1910600397D-01 E2= -0.6943412936D-01 ANorm= 0.1074281652D+01 E2 = -0.5921231410D+00 EUMP2 = -0.57524857581618D+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= 4.57D-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 0.001882588 0.004411274 0.002792314 2 8 0.000542069 -0.000349739 0.000374604 3 1 -0.000074916 -0.000652346 -0.000023352 4 1 0.000201300 -0.000190367 -0.000014125 5 1 -0.000190934 -0.000182632 0.000057004 6 17 -0.001656909 -0.003340573 -0.003170795 7 1 -0.000703199 0.000304383 -0.000015650 ------------------------------------------------------------------- Cartesian Forces: Max 0.004411274 RMS 0.001640047 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000359( 1) 3 H 1 -0.000060( 2) 2 0.000104( 8) 4 H 1 0.000069( 3) 2 -0.000013( 9) 3 -0.000530( 14) 0 5 H 1 -0.000072( 4) 2 -0.000067( 10) 3 -0.000496( 15) 0 X 1 0.000000( 5) 2 -0.000665( 11) 3 0.001087( 16) 0 6 Cl 1 -0.004892( 6) 6 0.001241( 12) 2 0.000739( 17) 0 7 H 2 -0.000099( 7) 1 0.000033( 13) 3 0.001312( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004892279 RMS 0.001292386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 54 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 49 51 50 52 53 54 Trust test= 2.43D-01 RLast= 4.78D-02 DXMaxT set to 2.07D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.40684 hoc -0.02611 0.19268 hcoh1 -0.37939 0.04606 0.60456 hcoh2 -0.31507 0.02931 0.17820 0.50998 clcxo 0.30008 -0.05632 -0.31020 -0.26011 0.27890 hoch 0.51656 -0.05064 -0.50859 -0.42517 0.41319 ch1 -0.00411 0.00187 0.01053 0.00617 -0.00640 ch2 0.00417 0.00201 0.00321 0.00011 0.00462 ch3 -0.02542 0.00138 0.01563 0.01227 -0.02225 ho 0.01116 0.00275 -0.00654 -0.00456 -0.00029 hco1 0.04118 -0.01937 -0.10474 0.02392 0.03036 hco2 -0.15045 -0.00613 0.14231 0.06649 -0.13003 hco3 0.04590 0.01133 0.00890 -0.05504 0.04562 CO 0.06820 -0.00115 -0.07693 -0.04874 0.04777 CCl -0.00095 -0.00026 -0.00052 -0.00045 0.00298 hoch ch1 ch2 ch3 ho hoch 0.68504 ch1 -0.00955 0.35177 ch2 0.00673 0.00154 0.35190 ch3 -0.03225 0.00074 0.00028 0.35391 ho 0.01040 0.00112 0.00115 0.00038 0.55935 hco1 0.05504 -0.00871 -0.00714 -0.00921 0.00101 hco2 -0.20160 -0.00702 -0.00987 0.00127 -0.00210 hco3 0.06934 0.00074 0.00218 -0.00229 -0.00099 CO 0.08651 -0.00363 -0.00309 -0.00104 -0.00169 CCl 0.00017 -0.00028 -0.00024 -0.00025 -0.00005 hco1 hco2 hco3 CO CCl hco1 0.38105 hco2 0.01733 0.43762 hco3 0.06463 0.02904 0.43143 CO 0.04521 0.01972 -0.01394 0.39949 CCl 0.00012 0.00015 -0.00003 0.00102 0.00348 Eigenvalues --- 0.00496 0.02885 0.05965 0.18660 0.24724 Eigenvalues --- 0.31764 0.35020 0.35227 0.35538 0.41569 Eigenvalues --- 0.47238 0.50215 0.55945 2.092061000.00000 RFO step: Lambda=-2.85091047D-06. Quartic linear search produced a step of -0.44406. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.94303 0.00124 0.01748 0.00154 0.01903 1.96205 hoc 1.90686 0.00003 0.00065 0.00000 0.00066 1.90752 hcoh1 2.08174 -0.00053 0.00298 0.00048 0.00346 2.08520 hcoh2 -2.12642 -0.00050 0.00232 0.00064 0.00297 -2.12345 clcxo -0.79322 0.00074 0.00311 0.00553 0.00864 -0.78459 hoch 1.03266 0.00131 -0.01096 -0.00199 -0.01295 1.01971 ch1 2.07335 -0.00006 -0.00016 -0.00008 -0.00023 2.07311 ch2 2.06301 0.00007 0.00005 0.00004 0.00009 2.06309 ch3 2.07379 -0.00007 0.00036 -0.00007 0.00028 2.07407 ho 1.82962 -0.00010 -0.00015 -0.00006 -0.00021 1.82941 hco1 1.95955 0.00010 0.00044 -0.00025 0.00019 1.95974 hco2 1.86870 -0.00001 0.00081 0.00076 0.00157 1.87026 hco3 1.95807 -0.00007 0.00001 -0.00087 -0.00087 1.95721 CO 2.66963 0.00036 -0.00038 0.00060 0.00022 2.66986 CCl 9.44863 -0.00489 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.001312 0.000450 NO RMS Force 0.000567 0.000300 NO Maximum Displacement 0.019026 0.001800 NO RMS Displacement 0.006475 0.001200 NO Predicted change in Energy=-4.828160D-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 1.412827( 1) 3 3 H 1 1.097045( 2) 2 112.285( 8) 4 4 H 1 1.091743( 3) 2 107.158( 9) 3 119.473( 14) 0 5 5 H 1 1.097553( 4) 2 112.140( 10) 3 -121.665( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 5.000000( 6) 6 112.417( 12) 2 -44.953( 17) 0 8 7 H 2 0.968082( 7) 1 109.293( 13) 3 58.425( 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 1.412827 3 1 1.015105 0.000000 -0.416015 4 1 -0.513247 -0.908156 -0.322077 5 1 -0.533681 0.865285 -0.413631 6 -1 -1.000000 0.000000 0.000000 7 17 1.906749 3.265700 3.271011 8 1 0.478433 0.778448 1.732676 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412827 0.000000 3 H 1.097045 2.091675 0.000000 4 H 1.091743 2.024367 1.780289 0.000000 5 H 1.097553 2.090330 1.774108 1.775920 0.000000 6 X 1.000000 1.730919 2.057600 1.079541 1.066425 7 Cl 5.000000 4.213471 5.005396 6.015624 5.029341 8 H 1.958837 0.968082 2.347524 2.837264 2.374563 6 7 8 6 X 0.000000 7 Cl 5.460174 0.000000 8 H 2.407054 3.254687 0.000000 Interatomic angles: O2-C1-H3=112.285 O2-C1-H4=107.1583 H3-C1-H4=108.8523 O2-C1-H5=112.1397 H3-C1-H5=107.8794 H4-C1-H5=108.423 O2-C1-X6= 90. H3-C1-X6=157.715 H4-C1-X6= 61.9581 H5-C1-X6= 60.9059 O2-C1-Cl7= 49.1408 H3-C1-Cl7= 83.9853 H4-C1-Cl7=156.2889 H5-C1-Cl7= 85.2422 X6-C1-Cl7=112.4173 C1-O2-H8=109.2927 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 -2.642794 0.445725 -0.000330 2 8 -1.803625 -0.690880 0.001530 3 1 -2.478117 1.082988 -0.877989 4 1 -3.673220 0.085276 -0.014434 5 1 -2.503818 1.063952 0.895831 6 17 2.342334 0.060360 0.000348 7 1 -0.878756 -0.405653 -0.019582 ---------------------------------------------------------- Rotational constants (GHZ): 35.8750980 1.4267728 1.3841229 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 76.0574987135 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.535D-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) = -574.656462179 A.U. after 13 cycles Convg = 0.7879D-08 -V/T = 2.0003 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= 35297264 words. Actual scratch disk usage= 34857103 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 = 0.1910601533D-01 E2= -0.6943349633D-01 alpha-beta T2 = 0.1158690072D+00 E2= -0.4532522362D+00 beta-beta T2 = 0.1910601533D-01 E2= -0.6943349633D-01 ANorm= 0.1074281638D+01 E2 = -0.5921192289D+00 EUMP2 = -0.57524858140742D+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 0.001851996 0.004930253 0.002801993 2 8 0.000346279 -0.000641573 0.000252281 3 1 -0.000029078 -0.000892539 -0.000000603 4 1 0.000338458 -0.000227221 0.000131910 5 1 -0.000248782 -0.000219818 0.000046364 6 17 -0.001796979 -0.003267872 -0.003181163 7 1 -0.000461894 0.000318770 -0.000050782 ------------------------------------------------------------------- Cartesian Forces: Max 0.004930253 RMS 0.001713010 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000201( 1) 3 H 1 -0.000027( 2) 2 0.000024( 8) 4 H 1 -0.000009( 3) 2 -0.000279( 9) 3 -0.000801( 14) 0 5 H 1 -0.000070( 4) 2 -0.000045( 10) 3 -0.000628( 15) 0 X 1 0.000000( 5) 2 -0.000355( 11) 3 0.000685( 16) 0 6 Cl 1 -0.004901( 6) 6 0.000735( 12) 2 0.000568( 17) 0 7 H 2 0.000011( 7) 1 -0.000106( 13) 3 0.000968( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004900779 RMS 0.001237998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 55 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 49 51 50 52 53 54 55 Trust test= 1.16D+00 RLast= 2.51D-02 DXMaxT set to 2.07D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.40484 hoc -0.02379 0.19253 hcoh1 -0.37813 0.04587 0.61045 hcoh2 -0.31548 0.02928 0.18356 0.51470 clcxo 0.29031 -0.05560 -0.30329 -0.25528 0.26586 hoch 0.51570 -0.04877 -0.50871 -0.42666 0.40072 ch1 -0.00420 0.00184 0.01060 0.00624 -0.00627 ch2 0.00451 0.00204 0.00336 0.00025 0.00471 ch3 -0.02476 0.00127 0.01549 0.01225 -0.02124 ho 0.01095 0.00266 -0.00705 -0.00499 -0.00045 hco1 0.04274 -0.01947 -0.10558 0.02329 0.03097 hco2 -0.15088 -0.00589 0.14579 0.06945 -0.12881 hco3 0.04925 0.01075 0.00630 -0.05683 0.04856 CO 0.06705 -0.00059 -0.07662 -0.04880 0.04433 CCl -0.00082 -0.00023 -0.00041 -0.00035 0.00302 hoch ch1 ch2 ch3 ho hoch 0.68105 ch1 -0.00963 0.35177 ch2 0.00680 0.00154 0.35189 ch3 -0.03143 0.00073 0.00028 0.35383 ho 0.01054 0.00111 0.00115 0.00035 0.55937 hco1 0.05682 -0.00874 -0.00715 -0.00931 0.00101 hco2 -0.20370 -0.00696 -0.00983 0.00139 -0.00227 hco3 0.07383 0.00071 0.00211 -0.00265 -0.00093 CO 0.08425 -0.00363 -0.00309 -0.00078 -0.00160 CCl 0.00019 -0.00027 -0.00025 -0.00025 -0.00005 hco1 hco2 hco3 CO CCl hco1 0.38106 hco2 0.01709 0.43917 hco3 0.06438 0.02841 0.43041 CO 0.04558 0.01934 -0.01285 0.39890 CCl 0.00013 0.00018 -0.00005 0.00100 0.00348 Eigenvalues --- 0.00307 0.02841 0.06401 0.18721 0.24718 Eigenvalues --- 0.31751 0.35020 0.35222 0.35534 0.41429 Eigenvalues --- 0.47223 0.50175 0.55946 2.082961000.00000 RFO step: Lambda=-1.66241612D-06. Quartic linear search produced a step of 0.15009. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.96205 0.00074 0.00286 -0.00256 0.00029 1.96235 hoc 1.90752 -0.00011 0.00010 -0.00038 -0.00029 1.90723 hcoh1 2.08520 -0.00080 0.00052 -0.00121 -0.00069 2.08451 hcoh2 -2.12345 -0.00063 0.00045 -0.00095 -0.00050 -2.12396 clcxo -0.78459 0.00057 0.00130 -0.00172 -0.00042 -0.78501 hoch 1.01971 0.00097 -0.00194 0.00268 0.00073 1.02044 ch1 2.07311 -0.00003 -0.00004 0.00000 -0.00004 2.07307 ch2 2.06309 -0.00001 0.00001 -0.00005 -0.00004 2.06306 ch3 2.07407 -0.00007 0.00004 -0.00016 -0.00012 2.07396 ho 1.82941 0.00001 -0.00003 0.00003 -0.00001 1.82940 hco1 1.95974 0.00002 0.00003 -0.00023 -0.00021 1.95954 hco2 1.87026 -0.00028 0.00024 -0.00032 -0.00008 1.87018 hco3 1.95721 -0.00004 -0.00013 -0.00011 -0.00024 1.95697 CO 2.66986 0.00020 0.00003 0.00019 0.00022 2.67008 CCl 9.44863 -0.00490 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.000968 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.000733 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-9.279764D-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 1.412946( 1) 3 3 H 1 1.097024( 2) 2 112.273( 8) 4 4 H 1 1.091723( 3) 2 107.154( 9) 3 119.433( 14) 0 5 5 H 1 1.097492( 4) 2 112.126( 10) 3 -121.694( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 5.000000( 6) 6 112.434( 12) 2 -44.978( 17) 0 8 7 H 2 0.968079( 7) 1 109.276( 13) 3 58.467( 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 1.412946 3 1 1.015171 0.000000 -0.415799 4 1 -0.512621 -0.908516 -0.321988 5 1 -0.534135 0.865052 -0.413368 6 -1 -1.000000 0.000000 0.000000 7 17 1.908107 3.266684 3.269236 8 1 0.477908 0.778874 1.732532 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412946 0.000000 3 H 1.097024 2.091622 0.000000 4 H 1.091723 2.024395 1.779987 0.000000 5 H 1.097492 2.090224 1.774449 1.776051 0.000000 6 X 1.000000 1.731016 2.057621 1.080100 1.065935 7 Cl 5.000000 4.214013 5.004802 6.015738 5.029310 8 H 1.958752 0.968079 2.347472 2.837162 2.374141 6 7 8 6 X 0.000000 7 Cl 5.460422 0.000000 8 H 2.406767 3.255169 0.000000 Interatomic angles: O2-C1-H3=112.2733 O2-C1-H4=107.1537 H3-C1-H4=108.8281 O2-C1-H5=112.1262 H3-C1-H5=107.9155 H4-C1-H5=108.4407 O2-C1-X6= 90. H3-C1-X6=157.7267 H4-C1-X6= 61.9948 H5-C1-X6= 60.8769 O2-C1-Cl7= 49.1677 H3-C1-Cl7= 83.9542 H4-C1-Cl7=156.3099 H5-C1-Cl7= 85.241 X6-C1-Cl7=112.4341 C1-O2-H8=109.2763 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 -2.642661 0.446032 -0.000292 2 8 -1.804026 -0.691116 0.001481 3 1 -2.477368 1.083210 -0.877870 4 1 -3.673221 0.086062 -0.015325 5 1 -2.503672 1.063557 0.896276 6 17 2.342442 0.060354 0.000330 7 1 -0.879076 -0.406103 -0.018783 ---------------------------------------------------------- Rotational constants (GHZ): 35.8518083 1.4266544 1.3839813 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 76.0540759164 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.536D-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) = -574.656462362 A.U. after 7 cycles Convg = 0.4155D-08 -V/T = 2.0003 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= 35297264 words. Actual scratch disk usage= 34857103 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 = 0.1910616472D-01 E2= -0.6943335256D-01 alpha-beta T2 = 0.1158704233D+00 E2= -0.4532539317D+00 beta-beta T2 = 0.1910616472D-01 E2= -0.6943335256D-01 ANorm= 0.1074282436D+01 E2 = -0.5921206368D+00 EUMP2 = -0.57524858299927D+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= 2.90D-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 0.001876719 0.004847362 0.002911718 2 8 0.000344000 -0.000623882 0.000196900 3 1 -0.000030058 -0.000832164 -0.000021239 4 1 0.000294533 -0.000220872 0.000126949 5 1 -0.000235179 -0.000210892 -0.000001866 6 17 -0.001801375 -0.003266449 -0.003177584 7 1 -0.000448640 0.000306898 -0.000034879 ------------------------------------------------------------------- Cartesian Forces: Max 0.004847362 RMS 0.001708481 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000162( 1) 3 H 1 -0.000020( 2) 2 0.000064( 8) 4 H 1 0.000008( 3) 2 -0.000279( 9) 3 -0.000720( 14) 0 5 H 1 -0.000051( 4) 2 0.000047( 10) 3 -0.000597( 15) 0 X 1 0.000000( 5) 2 -0.000329( 11) 3 0.000658( 16) 0 6 Cl 1 -0.004899( 6) 6 0.000698( 12) 2 0.000564( 17) 0 7 H 2 0.000014( 7) 1 -0.000077( 13) 3 0.000937( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004899189 RMS 0.001229766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 56 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 49 51 50 52 53 54 56 Trust test= 1.72D+00 RLast= 1.34D-03 DXMaxT set to 2.07D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.38908 hoc -0.02091 0.19213 hcoh1 -0.37270 0.04483 0.61602 hcoh2 -0.31286 0.02865 0.18952 0.52062 clcxo 0.27297 -0.05371 -0.29291 -0.24803 0.24742 hoch 0.50511 -0.04559 -0.50523 -0.42633 0.38290 ch1 -0.00387 0.00175 0.01047 0.00616 -0.00588 ch2 0.00476 0.00205 0.00331 0.00023 0.00481 ch3 -0.02340 0.00102 0.01485 0.01188 -0.01972 ho 0.01100 0.00257 -0.00768 -0.00553 -0.00055 hco1 0.04463 -0.01970 -0.10775 0.02152 0.03198 hco2 -0.15120 -0.00577 0.15061 0.07383 -0.12711 hco3 0.05469 0.00983 0.00080 -0.06105 0.05277 CO 0.06288 0.00035 -0.07452 -0.04756 0.03912 CCl -0.00079 -0.00020 -0.00030 -0.00026 0.00303 hoch ch1 ch2 ch3 ho hoch 0.66921 ch1 -0.00942 0.35175 ch2 0.00721 0.00155 0.35189 ch3 -0.02984 0.00070 0.00027 0.35368 ho 0.01058 0.00109 0.00116 0.00033 0.55939 hco1 0.05997 -0.00878 -0.00714 -0.00948 0.00104 hco2 -0.20580 -0.00692 -0.00986 0.00143 -0.00250 hco3 0.08156 0.00060 0.00206 -0.00319 -0.00080 CO 0.07943 -0.00353 -0.00305 -0.00029 -0.00151 CCl 0.00027 -0.00027 -0.00025 -0.00024 -0.00005 hco1 hco2 hco3 CO CCl hco1 0.38123 hco2 0.01626 0.44180 hco3 0.06440 0.02658 0.42973 CO 0.04609 0.01934 -0.01125 0.39754 CCl 0.00013 0.00020 -0.00006 0.00098 0.00348 Eigenvalues --- -0.00086 0.02764 0.06628 0.18749 0.24708 Eigenvalues --- 0.31732 0.35019 0.35215 0.35527 0.41221 Eigenvalues --- 0.47204 0.50121 0.55946 2.054011000.00000 RFO step: Lambda=-8.60151193D-04. Quartic linear search produced a step of 7.50896. Maximum step size ( 0.207) exceeded in Quadratic search. -- Step size scaled by 0.010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.96235 0.00070 0.00221 0.13363 0.13584 2.09818 hoc 1.90723 -0.00008 -0.00215 0.00066 -0.00149 1.90574 hcoh1 2.08451 -0.00072 -0.00520 -0.00849 -0.01369 2.07082 hcoh2 -2.12396 -0.00060 -0.00376 -0.00809 -0.01185 -2.13580 clcxo -0.78501 0.00056 -0.00317 0.06847 0.06530 -0.71971 hoch 1.02044 0.00094 0.00551 -0.15208 -0.14657 0.87388 ch1 2.07307 -0.00002 -0.00029 -0.00109 -0.00138 2.07170 ch2 2.06306 0.00001 -0.00029 0.00042 0.00013 2.06319 ch3 2.07396 -0.00005 -0.00087 0.00049 -0.00038 2.07358 ho 1.82940 0.00001 -0.00004 0.00012 0.00007 1.82948 hco1 1.95954 0.00006 -0.00154 0.00029 -0.00126 1.95828 hco2 1.87018 -0.00028 -0.00060 -0.00132 -0.00192 1.86826 hco3 1.95697 0.00005 -0.00177 0.00236 0.00059 1.95756 CO 2.67008 0.00016 0.00169 0.00004 0.00172 2.67181 CCl 9.44863 -0.00490 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.000937 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.146569 0.001800 NO RMS Displacement 0.054491 0.001200 NO Predicted change in Energy=-3.323285D-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 1.413859( 1) 3 3 H 1 1.096295( 2) 2 112.201( 8) 4 4 H 1 1.091792( 3) 2 107.044( 9) 3 118.649( 14) 0 5 5 H 1 1.097290( 4) 2 112.160( 10) 3 -122.373( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 5.000000( 6) 6 120.217( 12) 2 -41.236( 17) 0 8 7 H 2 0.968117( 7) 1 109.191( 13) 3 50.069( 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 1.413859 3 1 1.015018 0.000000 -0.414248 4 1 -0.500467 -0.916046 -0.320002 5 1 -0.544116 0.858297 -0.413895 6 -1 -1.000000 0.000000 0.000000 7 17 2.516388 2.848010 3.249096 8 1 0.586863 0.701118 1.732096 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413859 0.000000 3 H 1.096295 2.090989 0.000000 4 H 1.091792 2.023828 1.773335 0.000000 5 H 1.097290 2.091272 1.779767 1.777362 0.000000 6 X 1.000000 1.731761 2.057158 1.091364 1.056321 7 Cl 5.000000 4.220364 4.877025 6.000666 5.171377 8 H 1.958604 0.968117 2.298190 2.829949 2.430862 6 7 8 6 X 0.000000 7 Cl 5.570707 0.000000 8 H 2.451501 3.260905 0.000000 Interatomic angles: O2-C1-H3=112.2013 O2-C1-H4=107.0435 H3-C1-H4=108.2797 O2-C1-H5=112.1602 H3-C1-H5=108.4563 H4-C1-H5=108.5679 O2-C1-X6= 90. H3-C1-X6=157.7987 H4-C1-X6= 62.7167 H5-C1-X6= 60.2727 O2-C1-Cl7= 49.472 H3-C1-Cl7= 77.2661 H4-C1-Cl7=154.0363 H5-C1-Cl7= 92.8161 X6-C1-Cl7=120.2171 C1-O2-H8=109.191 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 -2.640947 0.449323 0.000314 2 8 -1.808579 -0.693550 -0.000694 3 1 -2.341613 1.180472 -0.759741 4 1 -3.652119 0.108956 -0.231398 5 1 -2.655852 0.949639 0.976791 6 17 2.343901 0.060360 -0.000348 7 1 -0.882413 -0.412728 0.023920 ---------------------------------------------------------- Rotational constants (GHZ): 35.5977827 1.4250979 1.3822189 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 76.0161423159 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.530D-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) = -574.656327746 A.U. after 10 cycles Convg = 0.4436D-08 -V/T = 2.0003 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= 35427352 words. Actual scratch disk usage= 34985805 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 = 0.1910823911D-01 E2= -0.6943527513D-01 alpha-beta T2 = 0.1158823511D+00 E2= -0.4532705591D+00 beta-beta T2 = 0.1910823911D-01 E2= -0.6943527513D-01 ANorm= 0.1074289919D+01 E2 = -0.5921411094D+00 EUMP2 = -0.57524846885567D+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= 3.41D-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 0.002540270 0.002388729 0.003524496 2 8 0.000735598 -0.000064239 -0.000043709 3 1 -0.000032145 0.000143008 -0.000058617 4 1 -0.000545710 0.000035124 -0.000104257 5 1 0.000228755 0.000153070 -0.000186747 6 17 -0.002544378 -0.002748886 -0.003136879 7 1 -0.000382390 0.000093194 0.000005715 ------------------------------------------------------------------- Cartesian Forces: Max 0.003524496 RMS 0.001536831 ------------------------------------------------------------------------ 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 -0.000008( 2) 2 0.000138( 8) 4 H 1 0.000251( 3) 2 0.000066( 9) 3 0.000978( 14) 0 5 H 1 0.000077( 4) 2 0.000353( 10) 3 0.000528( 15) 0 X 1 0.000000( 5) 2 0.000705( 11) 3 -0.000622( 16) 0 6 Cl 1 -0.004885( 6) 6 -0.000941( 12) 2 -0.000005( 17) 0 7 H 2 -0.000162( 7) 1 0.000115( 13) 3 0.000610( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004884704 RMS 0.001235926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 57 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 49 51 50 52 53 54 57 56 Trust test=-3.43D+00 RLast= 2.11D-01 DXMaxT set to 1.03D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.36918 hoc -0.01774 0.19171 hcoh1 -0.36130 0.04372 0.61916 hcoh2 -0.30506 0.02796 0.19340 0.52479 clcxo 0.25392 -0.05165 -0.28128 -0.23961 0.23046 hoch 0.48825 -0.04368 -0.50567 -0.42900 0.36786 ch1 -0.00332 0.00167 0.01025 0.00601 -0.00542 ch2 0.00479 0.00207 0.00325 0.00020 0.00486 ch3 -0.02163 0.00078 0.01413 0.01143 -0.01822 ho 0.01110 0.00249 -0.00821 -0.00599 -0.00065 hco1 0.04613 -0.01995 -0.10986 0.01978 0.03291 hco2 -0.14890 -0.00568 0.15449 0.07745 -0.12453 hco3 0.05953 0.00897 -0.00434 -0.06503 0.05639 CO 0.05724 0.00124 -0.07202 -0.04594 0.03396 CCl -0.00087 -0.00017 -0.00019 -0.00017 0.00301 hoch ch1 ch2 ch3 ho hoch 0.67470 ch1 -0.00932 0.35173 ch2 0.00786 0.00155 0.35188 ch3 -0.02885 0.00066 0.00026 0.35354 ho 0.01041 0.00108 0.00117 0.00031 0.55941 hco1 0.06310 -0.00882 -0.00713 -0.00964 0.00107 hco2 -0.20955 -0.00693 -0.00990 0.00142 -0.00271 hco3 0.08843 0.00051 0.00202 -0.00367 -0.00068 CO 0.07617 -0.00341 -0.00302 0.00018 -0.00145 CCl 0.00044 -0.00026 -0.00025 -0.00024 -0.00005 hco1 hco2 hco3 CO CCl hco1 0.38142 hco2 0.01541 0.44413 hco3 0.06447 0.02480 0.42923 CO 0.04656 0.01955 -0.00986 0.39620 CCl 0.00014 0.00023 -0.00007 0.00096 0.00348 Eigenvalues --- 0.00457 0.02768 0.06822 0.18759 0.24698 Eigenvalues --- 0.31711 0.35019 0.35208 0.35520 0.41017 Eigenvalues --- 0.47186 0.50072 0.55946 2.025711000.00000 RFO step: Lambda=-1.54613490D-06. Quartic linear search produced a step of -0.95318. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.09818 -0.00094 -0.12948 -0.00360 -0.13308 1.96511 hoc 1.90574 0.00011 0.00142 0.00028 0.00170 1.90744 hcoh1 2.07082 0.00098 0.01304 0.00073 0.01378 2.08460 hcoh2 -2.13580 0.00053 0.01129 0.00067 0.01196 -2.12384 clcxo -0.71971 0.00000 -0.06224 0.00038 -0.06186 -0.78157 hoch 0.87388 0.00061 0.13971 0.00486 0.14457 1.01845 ch1 2.07170 -0.00001 0.00131 0.00002 0.00133 2.07303 ch2 2.06319 0.00025 -0.00012 -0.00001 -0.00013 2.06305 ch3 2.07358 0.00008 0.00036 0.00001 0.00038 2.07395 ho 1.82948 -0.00016 -0.00007 0.00001 -0.00006 1.82942 hco1 1.95828 0.00014 0.00120 -0.00001 0.00119 1.95947 hco2 1.86826 0.00007 0.00183 0.00025 0.00208 1.87034 hco3 1.95756 0.00035 -0.00056 -0.00032 -0.00088 1.95668 CO 2.67181 -0.00004 -0.00164 0.00013 -0.00152 2.67029 CCl 9.44863 -0.00488 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.000978 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.144571 0.001800 NO RMS Displacement 0.053406 0.001200 NO Predicted change in Energy=-2.432330D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.413056( 1) 3 3 H 1 1.097000( 2) 2 112.270( 8) 4 4 H 1 1.091721( 3) 2 107.163( 9) 3 119.439( 14) 0 5 5 H 1 1.097489( 4) 2 112.110( 10) 3 -121.687( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 5.000000( 6) 6 112.592( 12) 2 -44.781( 17) 0 8 7 H 2 0.968085( 7) 1 109.288( 13) 3 58.353( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.413056 3 1 1.015176 0.000000 -0.415725 4 1 -0.512678 -0.908425 -0.322151 5 1 -0.534096 0.865213 -0.413074 6 -1 -1.000000 0.000000 0.000000 7 17 1.920858 3.251708 3.276690 8 1 0.479432 0.777865 1.732838 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413056 0.000000 3 H 1.097000 2.091655 0.000000 4 H 1.091721 2.024603 1.779979 0.000000 5 H 1.097489 2.090120 1.774498 1.776096 0.000000 6 X 1.000000 1.731106 2.057610 1.080046 1.065969 7 Cl 5.000000 4.211464 5.002779 6.015020 5.033539 8 H 1.958994 0.968085 2.347002 2.837399 2.374827 6 7 8 6 X 0.000000 7 Cl 5.462757 0.000000 8 H 2.407596 3.252859 0.000000 Interatomic angles: O2-C1-H3=112.2696 O2-C1-H4=107.1627 H3-C1-H4=108.8293 O2-C1-H5=112.1097 H3-C1-H5=107.9218 H4-C1-H5=108.4451 O2-C1-X6= 90. H3-C1-X6=157.7304 H4-C1-X6= 61.9913 H5-C1-X6= 60.8792 O2-C1-Cl7= 49.0547 H3-C1-Cl7= 83.848 H4-C1-Cl7=156.1973 H5-C1-Cl7= 85.4639 X6-C1-Cl7=112.5923 C1-O2-H8=109.2884 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 -2.643286 0.445107 -0.000322 2 8 -1.802122 -0.690309 0.001277 3 1 -2.475864 1.085288 -0.875277 4 1 -3.673048 0.083114 -0.020453 5 1 -2.508889 1.060021 0.898734 6 17 2.341893 0.060403 0.000293 7 1 -0.877681 -0.403447 -0.016268 ---------------------------------------------------------- Rotational constants (GHZ): 35.9357345 1.4272423 1.3846591 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 76.0640210002 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.535D-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) = -574.656458117 A.U. after 10 cycles Convg = 0.4060D-08 -V/T = 2.0003 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= 35297264 words. Actual scratch disk usage= 34857103 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 = 0.1910691338D-01 E2= -0.6943413365D-01 alpha-beta T2 = 0.1158741098D+00 E2= -0.4532582052D+00 beta-beta T2 = 0.1910691338D-01 E2= -0.6943413365D-01 ANorm= 0.1074284849D+01 E2 = -0.5921264725D+00 EUMP2 = -0.57524858458995D+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= 5.52D-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 0.001893330 0.004888794 0.003022903 2 8 0.000311743 -0.000664404 0.000119962 3 1 -0.000024575 -0.000832665 -0.000030027 4 1 0.000289234 -0.000218353 0.000143877 5 1 -0.000234529 -0.000214417 -0.000036665 6 17 -0.001823499 -0.003245362 -0.003195159 7 1 -0.000411704 0.000286407 -0.000024892 ------------------------------------------------------------------- Cartesian Forces: Max 0.004888794 RMS 0.001724389 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000095( 1) 3 H 1 -0.000011( 2) 2 0.000077( 8) 4 H 1 0.000003( 3) 2 -0.000313( 9) 3 -0.000708( 14) 0 5 H 1 -0.000041( 4) 2 0.000117( 10) 3 -0.000600( 15) 0 X 1 0.000000( 5) 2 -0.000307( 11) 3 0.000575( 16) 0 6 Cl 1 -0.004905( 6) 6 0.000623( 12) 2 0.000462( 17) 0 7 H 2 0.000018( 7) 1 -0.000060( 13) 3 0.000865( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004905040 RMS 0.001220811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 58 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 49 51 50 52 53 54 55 57 56 58 Trust test= 6.54D+01 RLast= 4.86D-03 DXMaxT set to 1.03D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.23361 hoc -0.00748 0.19106 hcoh1 -0.26156 0.03953 0.58172 hcoh2 -0.22700 0.02533 0.16954 0.51106 clcxo 0.09895 -0.03672 -0.13152 -0.11729 0.08212 hoch 0.37218 -0.03908 -0.47137 -0.41094 0.18555 ch1 0.00081 0.00126 0.00650 0.00300 -0.00094 ch2 0.00572 0.00188 0.00143 -0.00139 0.00471 ch3 -0.01158 -0.00008 0.00663 0.00565 -0.00637 ho 0.00898 0.00251 -0.00773 -0.00573 -0.00366 hco1 0.04867 -0.02137 -0.12240 0.00852 0.02592 hco2 -0.11835 -0.00539 0.15562 0.08160 -0.06838 hco3 0.07203 0.00551 -0.03362 -0.09040 0.05327 CO 0.02595 0.00439 -0.04545 -0.02498 -0.00039 CCl -0.00097 -0.00015 -0.00005 -0.00007 0.00278 hoch ch1 ch2 ch3 ho hoch 0.65397 ch1 -0.00484 0.35159 ch2 0.01073 0.00154 0.35191 ch3 -0.01996 0.00032 0.00019 0.35273 ho 0.00959 0.00114 0.00120 0.00044 0.55940 hco1 0.08188 -0.00879 -0.00678 -0.00996 0.00129 hco2 -0.21777 -0.00818 -0.01085 -0.00064 -0.00277 hco3 0.13041 0.00034 0.00251 -0.00499 -0.00009 CO 0.04325 -0.00240 -0.00287 0.00279 -0.00190 CCl 0.00049 -0.00025 -0.00025 -0.00022 -0.00005 hco1 hco2 hco3 CO CCl hco1 0.38430 hco2 0.00842 0.45178 hco3 0.06925 0.01027 0.43670 CO 0.04678 0.02795 -0.00731 0.38835 CCl 0.00017 0.00024 -0.00003 0.00089 0.00348 Eigenvalues --- 0.01064 0.02567 0.06925 0.18730 0.24638 Eigenvalues --- 0.31630 0.35018 0.35181 0.35472 0.40172 Eigenvalues --- 0.47177 0.49852 0.55946 1.686581000.00000 RFO step: Lambda=-2.17644250D-06. Quartic linear search produced a step of 3.02217. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.96511 0.00062 0.00834 0.00290 0.01124 1.97635 hoc 1.90744 -0.00006 0.00064 -0.00028 0.00036 1.90780 hcoh1 2.08460 -0.00071 0.00027 -0.00237 -0.00210 2.08250 hcoh2 -2.12384 -0.00060 0.00035 -0.00228 -0.00193 -2.12577 clcxo -0.78157 0.00046 0.01038 -0.00151 0.00887 -0.77270 hoch 1.01845 0.00086 -0.00604 -0.00392 -0.00996 1.00849 ch1 2.07303 -0.00001 -0.00014 0.00001 -0.00013 2.07290 ch2 2.06305 0.00000 -0.00001 0.00002 0.00001 2.06307 ch3 2.07395 -0.00004 -0.00002 -0.00009 -0.00010 2.07385 ho 1.82942 0.00002 0.00004 0.00000 0.00004 1.82946 hco1 1.95947 0.00008 -0.00019 0.00004 -0.00016 1.95932 hco2 1.87034 -0.00031 0.00047 -0.00105 -0.00058 1.86976 hco3 1.95668 0.00012 -0.00087 0.00099 0.00011 1.95680 CO 2.67029 0.00010 0.00063 -0.00036 0.00027 2.67056 CCl 9.44863 -0.00491 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.000865 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.011239 0.001800 NO RMS Displacement 0.004568 0.001200 NO Predicted change in Energy=-3.141745D-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 1.413197( 1) 3 3 H 1 1.096933( 2) 2 112.261( 8) 4 4 H 1 1.091729( 3) 2 107.130( 9) 3 119.318( 14) 0 5 5 H 1 1.097434( 4) 2 112.116( 10) 3 -121.797( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 5.000000( 6) 6 113.236( 12) 2 -44.272( 17) 0 8 7 H 2 0.968108( 7) 1 109.309( 13) 3 57.782( 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 1.413197 3 1 1.015179 0.000000 -0.415539 4 1 -0.510864 -0.909668 -0.321551 5 1 -0.535710 0.864099 -0.413169 6 -1 -1.000000 0.000000 0.000000 7 17 1.972620 3.207232 3.289746 8 1 0.487105 0.772973 1.733312 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413197 0.000000 3 H 1.096933 2.091618 0.000000 4 H 1.091729 2.024309 1.779083 0.000000 5 H 1.097434 2.090279 1.775368 1.776305 0.000000 6 X 1.000000 1.731221 2.057576 1.081732 1.064397 7 Cl 5.000000 4.207019 4.993213 6.013154 5.049116 8 H 1.959370 0.968108 2.343910 2.837197 2.379461 6 7 8 6 X 0.000000 7 Cl 5.472224 0.000000 8 H 2.411087 3.248824 0.000000 Interatomic angles: O2-C1-H3=112.2606 O2-C1-H4=107.1296 H3-C1-H4=108.7531 O2-C1-H5=112.1162 H3-C1-H5=108.0078 H4-C1-H5=108.4673 O2-C1-X6= 90. H3-C1-X6=157.7394 H4-C1-X6= 62.0993 H5-C1-X6= 60.7811 O2-C1-Cl7= 48.8563 H3-C1-Cl7= 83.3458 H4-C1-Cl7=155.9061 H5-C1-Cl7= 86.2865 X6-C1-Cl7=113.2363 C1-O2-H8=109.3089 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 -2.644318 0.443553 -0.000282 2 8 -1.798772 -0.688779 0.000864 3 1 -2.466787 1.093856 -0.865644 4 1 -3.672001 0.077419 -0.041354 5 1 -2.526671 1.047975 0.908120 6 17 2.340986 0.060490 0.000178 7 1 -0.875215 -0.398659 -0.009365 ---------------------------------------------------------- Rotational constants (GHZ): 36.0883902 1.4282251 1.3858199 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 76.0820359132 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.532D-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) = -574.656450486 A.U. after 9 cycles Convg = 0.3153D-08 -V/T = 2.0003 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= 35380892 words. Actual scratch disk usage= 34939853 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 = 0.1910819219D-01 E2= -0.6943592607D-01 alpha-beta T2 = 0.1158795186D+00 E2= -0.4532657331D+00 beta-beta T2 = 0.1910819219D-01 E2= -0.6943592607D-01 ANorm= 0.1074288557D+01 E2 = -0.5921375853D+00 EUMP2 = -0.57524858807096D+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= 2.90D-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 0.001970820 0.004570167 0.003221658 2 8 0.000283566 -0.000605345 0.000031672 3 1 -0.000019806 -0.000676678 -0.000050192 4 1 0.000183283 -0.000172667 0.000108262 5 1 -0.000177050 -0.000166418 -0.000090785 6 17 -0.001900007 -0.003184634 -0.003225596 7 1 -0.000340806 0.000235574 0.000004981 ------------------------------------------------------------------- Cartesian Forces: Max 0.004570167 RMS 0.001697740 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000037( 1) 3 H 1 0.000001( 2) 2 0.000112( 8) 4 H 1 0.000026( 3) 2 -0.000250( 9) 3 -0.000482( 14) 0 5 H 1 -0.000010( 4) 2 0.000212( 10) 3 -0.000458( 15) 0 X 1 0.000000( 5) 2 -0.000212( 11) 3 0.000356( 16) 0 6 Cl 1 -0.004915( 6) 6 0.000400( 12) 2 0.000248( 17) 0 7 H 2 0.000018( 7) 1 -0.000002( 13) 3 0.000715( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004914649 RMS 0.001193089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 59 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 49 51 50 52 53 54 55 57 56 58 59 Trust test= 1.11D+00 RLast= 1.77D-02 DXMaxT set to 1.03D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.23597 hoc -0.01338 0.19158 hcoh1 -0.24123 0.03782 0.47800 hcoh2 -0.21284 0.02470 0.08572 0.44360 clcxo 0.03031 -0.02678 -0.00125 -0.00445 0.01279 hoch 0.34179 -0.03588 -0.34331 -0.30991 0.02626 ch1 0.00026 0.00128 0.00553 0.00221 0.00036 ch2 0.00734 0.00156 0.00043 -0.00236 0.00230 ch3 -0.00772 -0.00080 -0.00327 -0.00261 0.00043 ho 0.00683 0.00268 -0.00411 -0.00270 -0.00685 hco1 0.05996 -0.02382 -0.12898 0.00187 0.00974 hco2 -0.11879 -0.00392 0.12387 0.05703 -0.00920 hco3 0.08641 0.00189 -0.04034 -0.09751 0.02538 CO 0.01491 0.00649 -0.02001 -0.00369 -0.01615 CCl -0.00083 -0.00013 0.00013 0.00008 0.00264 hoch ch1 ch2 ch3 ho hoch 0.49338 ch1 -0.00356 0.35159 ch2 0.01310 0.00153 0.35199 ch3 -0.00692 0.00022 0.00024 0.35201 ho 0.00471 0.00118 0.00119 0.00071 0.55931 hco1 0.09344 -0.00892 -0.00613 -0.00950 0.00110 hco2 -0.18029 -0.00841 -0.01175 -0.00453 -0.00130 hco3 0.14624 0.00026 0.00338 -0.00418 -0.00037 CO 0.00903 -0.00214 -0.00303 0.00459 -0.00254 CCl 0.00044 -0.00025 -0.00024 -0.00021 -0.00006 hco1 hco2 hco3 CO CCl hco1 0.38908 hco2 0.00235 0.44514 hco3 0.07585 0.00256 0.44564 CO 0.04534 0.03820 -0.00980 0.38398 CCl 0.00020 0.00028 -0.00003 0.00085 0.00348 Eigenvalues --- -0.01261 0.01006 0.06445 0.18605 0.24537 Eigenvalues --- 0.31529 0.35018 0.35117 0.35420 0.39237 Eigenvalues --- 0.47180 0.49528 0.55947 1.350951000.00000 RFO step: Lambda=-1.26075610D-02. Quartic linear search produced a step of 0.44666. Maximum step size ( 0.103) exceeded in Quadratic search. -- Step size scaled by 0.001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.97635 0.00040 0.00502 -0.07114 -0.06612 1.91022 hoc 1.90780 0.00000 0.00016 0.01330 0.01346 1.92126 hcoh1 2.08250 -0.00048 -0.00094 -0.01161 -0.01255 2.06995 hcoh2 -2.12577 -0.00046 -0.00086 -0.00939 -0.01025 -2.13601 clcxo -0.77270 0.00025 0.00396 0.06977 0.07373 -0.69897 hoch 1.00849 0.00071 -0.00445 0.03303 0.02858 1.03707 ch1 2.07290 0.00000 -0.00006 0.00048 0.00042 2.07333 ch2 2.06307 0.00003 0.00001 -0.00026 -0.00025 2.06282 ch3 2.07385 -0.00001 -0.00005 -0.00123 -0.00128 2.07257 ho 1.82946 0.00002 0.00002 0.00124 0.00126 1.83072 hco1 1.95932 0.00011 -0.00007 -0.00142 -0.00149 1.95783 hco2 1.86976 -0.00025 -0.00026 0.00007 -0.00019 1.86957 hco3 1.95680 0.00021 0.00005 -0.00375 -0.00370 1.95309 CO 2.67056 0.00004 0.00012 0.00396 0.00408 2.67463 CCl 9.44863 -0.00491 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.000715 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.073730 0.001800 NO RMS Displacement 0.027209 0.001200 NO Predicted change in Energy=-6.923069D-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 1.415354( 1) 3 3 H 1 1.097158( 2) 2 112.175( 8) 4 4 H 1 1.091596( 3) 2 107.119( 9) 3 118.599( 14) 0 5 5 H 1 1.096756( 4) 2 111.904( 10) 3 -122.384( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 5.000000( 6) 6 109.448( 12) 2 -40.048( 17) 0 8 7 H 2 0.968775( 7) 1 110.080( 13) 3 59.420( 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 1.415354 3 1 1.016004 0.000000 -0.414114 4 1 -0.499374 -0.915950 -0.321314 5 1 -0.545015 0.859320 -0.409148 6 -1 -1.000000 0.000000 0.000000 7 17 1.664740 3.033587 3.609154 8 1 0.462899 0.783338 1.747968 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415354 0.000000 3 H 1.097158 2.092658 0.000000 4 H 1.091596 2.025921 1.773118 0.000000 5 H 1.096756 2.089086 1.781919 1.778028 0.000000 6 X 1.000000 1.732982 2.058097 1.092169 1.054914 7 Cl 5.000000 4.097166 5.080373 5.977526 5.075155 8 H 1.970606 0.968775 2.365194 2.845256 2.382186 6 7 8 6 X 0.000000 7 Cl 5.415670 0.000000 8 H 2.410204 3.157856 0.000000 Interatomic angles: O2-C1-H3=112.1754 O2-C1-H4=107.1187 H3-C1-H4=108.2119 O2-C1-H5=111.904 H3-C1-H5=108.6249 H4-C1-H5=108.6808 O2-C1-X6= 90. H3-C1-X6=157.8246 H4-C1-X6= 62.7759 H5-C1-X6= 60.2027 O2-C1-Cl7= 43.7942 H3-C1-Cl7= 87.9443 H4-C1-Cl7=150.9126 H5-C1-Cl7= 87.6711 X6-C1-Cl7=109.4478 C1-O2-H8=110.0801 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 -2.670272 0.400308 0.000883 2 8 -1.717376 -0.646218 0.002144 3 1 -2.587842 1.034350 -0.890717 4 1 -3.657974 -0.064474 -0.001137 5 1 -2.582398 1.034736 0.891194 6 17 2.318227 0.061365 0.000336 7 1 -0.821009 -0.279920 -0.027502 ---------------------------------------------------------- Rotational constants (GHZ): 40.5859143 1.4526630 1.4150381 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 76.5465236437 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.503D-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) = -574.656070095 A.U. after 10 cycles Convg = 0.7294D-08 -V/T = 2.0003 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= 35436644 words. Actual scratch disk usage= 34994944 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 = 0.1913515669D-01 E2= -0.6947124011D-01 alpha-beta T2 = 0.1159941467D+00 E2= -0.4534070449D+00 beta-beta T2 = 0.1913515669D-01 E2= -0.6947124011D-01 ANorm= 0.1074367004D+01 E2 = -0.5923495251D+00 EUMP2 = -0.57524841961970D+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= 4.65D-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 0.002766335 0.004232189 0.006398397 2 8 -0.000088763 -0.001671969 -0.001588187 3 1 -0.000048298 0.000416482 -0.000371172 4 1 -0.000525218 -0.000008645 0.000333542 5 1 0.000114139 -0.000053659 -0.000968789 6 17 -0.001423818 -0.002887249 -0.003939339 7 1 -0.000794378 -0.000027149 0.000135548 ------------------------------------------------------------------- Cartesian Forces: Max 0.006398397 RMS 0.002182358 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.001453( 1) 3 H 1 0.000095( 2) 2 0.000750( 8) 4 H 1 0.000149( 3) 2 -0.000815( 9) 3 0.000901( 14) 0 5 H 1 0.000263( 4) 2 0.001945( 10) 3 0.000130( 15) 0 X 1 0.000000( 5) 2 -0.002682( 11) 3 0.000921( 16) 0 6 Cl 1 -0.005069( 6) 6 0.002645( 12) 2 -0.002891( 17) 0 7 H 2 -0.000355( 7) 1 0.000502( 13) 3 0.001152( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005069338 RMS 0.001808158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 60 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 49 51 50 52 53 54 55 57 56 58 60 59 Trust test=-2.43D+00 RLast= 1.05D-01 DXMaxT set to 5.17D-02 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.21417 hoc -0.01222 0.19160 hcoh1 -0.18936 0.03722 0.43173 hcoh2 -0.17232 0.02513 0.04728 0.41181 clcxo -0.01036 -0.02470 0.01049 0.00886 0.04054 hoch 0.27060 -0.03395 -0.26737 -0.24634 0.00162 ch1 0.00092 0.00120 0.00488 0.00168 0.00029 ch2 0.00856 0.00117 -0.00026 -0.00310 0.00115 ch3 -0.00298 -0.00131 -0.00670 -0.00559 -0.00062 ho 0.00355 0.00298 -0.00260 -0.00131 -0.00573 hco1 0.06423 -0.02594 -0.12963 0.00042 0.00108 hco2 -0.10373 -0.00229 0.10546 0.04239 0.00446 hco3 0.09334 -0.00188 -0.03911 -0.09755 0.01003 CO -0.00138 0.00880 -0.00961 0.00549 -0.01041 CCl -0.00049 -0.00018 0.00033 0.00024 0.00229 hoch ch1 ch2 ch3 ho hoch 0.37626 ch1 -0.00287 0.35157 ch2 0.01374 0.00151 0.35210 ch3 -0.00178 0.00017 0.00030 0.35187 ho 0.00216 0.00120 0.00114 0.00074 0.55931 hco1 0.09202 -0.00897 -0.00547 -0.00890 0.00067 hco2 -0.14840 -0.00861 -0.01247 -0.00633 -0.00029 hco3 0.14059 0.00025 0.00425 -0.00330 -0.00106 CO -0.00545 -0.00197 -0.00330 0.00497 -0.00255 CCl 0.00030 -0.00025 -0.00024 -0.00019 -0.00007 hco1 hco2 hco3 CO CCl hco1 0.39287 hco2 -0.00042 0.43967 hco3 0.08072 -0.00040 0.45185 CO 0.04310 0.04406 -0.01327 0.38329 CCl 0.00022 0.00031 -0.00001 0.00079 0.00348 Eigenvalues --- 0.00749 0.03688 0.06654 0.18696 0.24422 Eigenvalues --- 0.31428 0.34995 0.35026 0.35381 0.38332 Eigenvalues --- 0.47183 0.49252 0.55949 1.131101000.00000 RFO step: Lambda=-1.83619070D-06. Quartic linear search produced a step of -0.93680. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.91022 0.00265 0.06194 -0.00069 0.06125 1.97147 hoc 1.92126 0.00050 -0.01261 0.00072 -0.01189 1.90937 hcoh1 2.06995 0.00090 0.01176 0.00085 0.01260 2.08255 hcoh2 -2.13601 0.00013 0.00960 0.00069 0.01029 -2.12572 clcxo -0.69897 -0.00289 -0.06907 0.00144 -0.06763 -0.76660 hoch 1.03707 0.00115 -0.02678 0.00371 -0.02306 1.01401 ch1 2.07333 0.00010 -0.00040 0.00004 -0.00036 2.07297 ch2 2.06282 0.00015 0.00024 -0.00003 0.00021 2.06303 ch3 2.07257 0.00026 0.00120 0.00007 0.00127 2.07383 ho 1.83072 -0.00035 -0.00118 0.00000 -0.00118 1.82953 hco1 1.95783 0.00075 0.00139 -0.00001 0.00138 1.95921 hco2 1.86957 -0.00081 0.00018 0.00017 0.00035 1.86992 hco3 1.95309 0.00195 0.00347 -0.00011 0.00336 1.95645 CO 2.67463 -0.00145 -0.00382 -0.00009 -0.00390 2.67073 CCl 9.44863 -0.00507 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.002891 0.000450 NO RMS Force 0.001339 0.000300 NO Maximum Displacement 0.067629 0.001800 NO RMS Displacement 0.024893 0.001200 NO Predicted change in Energy=-7.166651D-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 1.413288( 1) 3 3 H 1 1.096966( 2) 2 112.254( 8) 4 4 H 1 1.091707( 3) 2 107.139( 9) 3 119.321( 14) 0 5 5 H 1 1.097426( 4) 2 112.097( 10) 3 -121.795( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 5.000000( 6) 6 112.957( 12) 2 -43.923( 17) 0 8 7 H 2 0.968148( 7) 1 109.399( 13) 3 58.098( 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 1.413288 3 1 1.015255 0.000000 -0.415442 4 1 -0.510877 -0.909579 -0.321708 5 1 -0.535743 0.864237 -0.412817 6 -1 -1.000000 0.000000 0.000000 7 17 1.950211 3.193729 3.316138 8 1 0.482583 0.775255 1.734854 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413288 0.000000 3 H 1.096966 2.091649 0.000000 4 H 1.091707 2.024485 1.779100 0.000000 5 H 1.097426 2.090117 1.775530 1.776328 0.000000 6 X 1.000000 1.731296 2.057631 1.081698 1.064358 7 Cl 5.000000 4.198102 4.999874 6.010658 5.050902 8 H 1.960516 0.968148 2.347026 2.838146 2.378528 6 7 8 6 X 0.000000 7 Cl 5.468128 0.000000 8 H 2.410143 3.240896 0.000000 Interatomic angles: O2-C1-H3=112.2543 O2-C1-H4=107.1385 H3-C1-H4=108.7538 O2-C1-H5=112.0966 H3-C1-H5=108.0204 H4-C1-H5=108.4714 O2-C1-X6= 90. H3-C1-X6=157.7457 H4-C1-X6= 62.0979 H5-C1-X6= 60.7789 O2-C1-Cl7= 48.4535 H3-C1-Cl7= 83.6955 H4-C1-Cl7=155.5262 H5-C1-Cl7= 86.3809 X6-C1-Cl7=112.9571 C1-O2-H8=109.399 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 -2.646476 0.440158 -0.000296 2 8 -1.792133 -0.685666 0.000640 3 1 -2.476104 1.090245 -0.867300 4 1 -3.671434 0.066179 -0.038040 5 1 -2.530902 1.046842 0.906854 6 17 2.339100 0.060644 0.000151 7 1 -0.870329 -0.389825 -0.007412 ---------------------------------------------------------- Rotational constants (GHZ): 36.4035736 1.4302486 1.3881893 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 76.1200705954 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.528D-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) = -574.656441345 A.U. after 10 cycles Convg = 0.5991D-08 -V/T = 2.0003 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= 35422697 words. Actual scratch disk usage= 34981221 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 = 0.1910984897D-01 E2= -0.6943816024D-01 alpha-beta T2 = 0.1158856095D+00 E2= -0.4532725543D+00 beta-beta T2 = 0.1910984897D-01 E2= -0.6943816024D-01 ANorm= 0.1074292934D+01 E2 = -0.5921488747D+00 EUMP2 = -0.57524859021944D+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= 2.83D-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 0.002030444 0.004722193 0.003436411 2 8 0.000163060 -0.000735825 -0.000029912 3 1 -0.000027521 -0.000665726 -0.000073854 4 1 0.000180578 -0.000182688 0.000132978 5 1 -0.000176956 -0.000179224 -0.000146840 6 17 -0.001883989 -0.003162383 -0.003284479 7 1 -0.000285615 0.000203653 -0.000034303 ------------------------------------------------------------------- Cartesian Forces: Max 0.004722193 RMS 0.001744103 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000064( 1) 3 H 1 0.000002( 2) 2 0.000163( 8) 4 H 1 0.000029( 3) 2 -0.000305( 9) 3 -0.000487( 14) 0 5 H 1 0.000000( 4) 2 0.000328( 10) 3 -0.000470( 15) 0 X 1 0.000000( 5) 2 -0.000298( 11) 3 0.000284( 16) 0 6 Cl 1 -0.004933( 6) 6 0.000412( 12) 2 -0.000005( 17) 0 7 H 2 0.000009( 7) 1 -0.000073( 13) 3 0.000604( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004933151 RMS 0.001195747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 61 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 49 51 50 52 53 54 55 57 56 58 60 59 61 Trust test= 3.00D-01 RLast= 9.70D-03 DXMaxT set to 5.17D-02 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.17908 hoc -0.01776 0.19467 hcoh1 -0.16370 0.04749 0.41984 hcoh2 -0.15032 0.03543 0.03712 0.40314 clcxo -0.02169 -0.02220 0.02622 0.02683 0.04258 hoch 0.20185 -0.03815 -0.20438 -0.18950 -0.01592 ch1 0.00121 0.00123 0.00487 0.00167 -0.00041 ch2 0.00896 0.00027 -0.00124 -0.00405 -0.00068 ch3 -0.00189 -0.00145 -0.00739 -0.00619 -0.00144 ho 0.00237 0.00324 -0.00162 -0.00036 -0.00487 hco1 0.06198 -0.03056 -0.13112 -0.00128 -0.00734 hco2 -0.09089 0.00491 0.09989 0.03783 0.01826 hco3 0.09017 -0.01045 -0.04058 -0.09936 -0.01093 CO -0.00677 0.01130 -0.00511 0.00969 -0.00113 CCl -0.00054 -0.00022 0.00045 0.00034 0.00219 hoch ch1 ch2 ch3 ho hoch 0.24884 ch1 -0.00251 0.35156 ch2 0.01268 0.00150 0.35223 ch3 -0.00030 0.00017 0.00032 0.35184 ho 0.00010 0.00121 0.00108 0.00074 0.55933 hco1 0.07912 -0.00902 -0.00486 -0.00877 0.00025 hco2 -0.11322 -0.00861 -0.01319 -0.00671 0.00046 hco3 0.11878 0.00023 0.00518 -0.00307 -0.00175 CO -0.01003 -0.00193 -0.00359 0.00502 -0.00241 CCl 0.00033 -0.00024 -0.00024 -0.00019 -0.00008 hco1 hco2 hco3 CO CCl hco1 0.39513 hco2 -0.00194 0.43749 hco3 0.08411 -0.00256 0.45717 CO 0.04136 0.04715 -0.01629 0.38390 CCl 0.00022 0.00034 -0.00003 0.00076 0.00348 Eigenvalues --- 0.00615 0.03417 0.06959 0.18690 0.24302 Eigenvalues --- 0.31354 0.34872 0.35023 0.35360 0.37752 Eigenvalues --- 0.47176 0.49033 0.55951 0.971761000.00000 RFO step: Lambda=-1.61902514D-06. Quartic linear search produced a step of 0.39055. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.97147 0.00041 -0.00190 -0.00365 -0.00555 1.96592 hoc 1.90937 -0.00007 0.00061 -0.00015 0.00046 1.90983 hcoh1 2.08255 -0.00049 0.00002 0.00000 0.00002 2.08257 hcoh2 -2.12572 -0.00047 0.00002 -0.00001 0.00001 -2.12571 clcxo -0.76660 -0.00001 0.00238 -0.00248 -0.00010 -0.76670 hoch 1.01401 0.00060 0.00216 0.00487 0.00703 1.02104 ch1 2.07297 0.00000 0.00002 0.00005 0.00007 2.07304 ch2 2.06303 0.00003 -0.00002 -0.00001 -0.00003 2.06300 ch3 2.07383 0.00000 -0.00001 -0.00001 -0.00002 2.07382 ho 1.82953 0.00001 0.00003 0.00000 0.00003 1.82957 hco1 1.95921 0.00016 -0.00004 -0.00002 -0.00007 1.95914 hco2 1.86992 -0.00031 0.00006 -0.00012 -0.00005 1.86987 hco3 1.95645 0.00033 -0.00013 0.00020 0.00007 1.95652 CO 2.67073 -0.00006 0.00007 -0.00018 -0.00012 2.67061 CCl 9.44863 -0.00493 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.000604 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.007028 0.001800 NO RMS Displacement 0.002316 0.001200 NO Predicted change in Energy=-9.923205D-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 1.413227( 1) 3 3 H 1 1.097006( 2) 2 112.251( 8) 4 4 H 1 1.091691( 3) 2 107.135( 9) 3 119.322( 14) 0 5 5 H 1 1.097417( 4) 2 112.101( 10) 3 -121.794( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 5.000000( 6) 6 112.639( 12) 2 -43.929( 17) 0 8 7 H 2 0.968166( 7) 1 109.425( 13) 3 58.501( 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 1.413227 3 1 1.015319 0.000000 -0.415391 4 1 -0.510892 -0.909573 -0.321646 5 1 -0.535714 0.864211 -0.412885 6 -1 -1.000000 0.000000 0.000000 7 17 1.924623 3.201526 3.323561 8 1 0.477054 0.778516 1.735219 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413227 0.000000 3 H 1.097006 2.091581 0.000000 4 H 1.091691 2.024381 1.779165 0.000000 5 H 1.097417 2.090104 1.775548 1.776302 0.000000 6 X 1.000000 1.731245 2.057683 1.081668 1.064376 7 Cl 5.000000 4.195631 5.005633 6.010025 5.047507 8 H 1.960778 0.968166 2.349667 2.838375 2.376424 6 7 8 6 X 0.000000 7 Cl 5.463446 0.000000 8 H 2.408061 3.238714 0.000000 Interatomic angles: O2-C1-H3=112.2506 O2-C1-H4=107.1354 H3-C1-H4=108.7579 O2-C1-H5=112.1006 H3-C1-H5=108.0197 H4-C1-H5=108.471 O2-C1-X6= 90. H3-C1-X6=157.7494 H4-C1-X6= 62.0966 H5-C1-X6= 60.7804 O2-C1-Cl7= 48.3398 H3-C1-Cl7= 83.998 H4-C1-Cl7=155.4323 H5-C1-Cl7= 86.2016 X6-C1-Cl7=112.6391 C1-O2-H8=109.4254 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 -2.647071 0.439167 -0.000292 2 8 -1.790301 -0.684734 0.000583 3 1 -2.482852 1.086000 -0.870959 4 1 -3.671362 0.062755 -0.030813 5 1 -2.527877 1.049908 0.903651 6 17 2.338583 0.060677 0.000152 7 1 -0.868991 -0.387292 -0.007363 ---------------------------------------------------------- Rotational constants (GHZ): 36.4971202 1.4308039 1.3888486 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 76.1318801883 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.527D-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) = -574.656441560 A.U. after 7 cycles Convg = 0.8015D-08 -V/T = 2.0003 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= 35339069 words. Actual scratch disk usage= 34898471 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 = 0.1911005926D-01 E2= -0.6943878729D-01 alpha-beta T2 = 0.1158854371D+00 E2= -0.4532727943D+00 beta-beta T2 = 0.1911005926D-01 E2= -0.6943878729D-01 ANorm= 0.1074293049D+01 E2 = -0.5921503689D+00 EUMP2 = -0.57524859192898D+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 0.002042395 0.004769038 0.003447527 2 8 0.000112298 -0.000740329 0.000007192 3 1 -0.000035599 -0.000663337 -0.000085313 4 1 0.000187737 -0.000193151 0.000126024 5 1 -0.000185016 -0.000185240 -0.000150218 6 17 -0.001858825 -0.003168024 -0.003300983 7 1 -0.000262989 0.000181044 -0.000044230 ------------------------------------------------------------------- Cartesian Forces: Max 0.004769038 RMS 0.001752296 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000037( 1) 3 H 1 -0.000001( 2) 2 0.000192( 8) 4 H 1 0.000036( 3) 2 -0.000295( 9) 3 -0.000509( 14) 0 5 H 1 0.000001( 4) 2 0.000335( 10) 3 -0.000490( 15) 0 X 1 0.000000( 5) 2 -0.000331( 11) 3 0.000276( 16) 0 6 Cl 1 -0.004938( 6) 6 0.000430( 12) 2 -0.000074( 17) 0 7 H 2 0.000001( 7) 1 -0.000087( 13) 3 0.000550( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004938213 RMS 0.001197460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 62 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 49 51 50 52 53 54 55 57 56 58 60 59 61 62 Trust test= 1.72D+00 RLast= 8.97D-03 DXMaxT set to 5.17D-02 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.15846 hoc -0.02270 0.19878 hcoh1 -0.14726 0.05732 0.41314 hcoh2 -0.13562 0.04504 0.03088 0.39718 clcxo -0.02401 -0.01977 0.03203 0.03270 0.04336 hoch 0.14039 -0.03425 -0.13757 -0.12577 -0.01109 ch1 0.00151 0.00129 0.00479 0.00160 -0.00049 ch2 0.00931 -0.00069 -0.00203 -0.00478 -0.00148 ch3 -0.00161 -0.00146 -0.00736 -0.00609 -0.00149 ho 0.00166 0.00356 -0.00095 0.00029 -0.00453 hco1 0.05992 -0.03504 -0.13200 -0.00198 -0.01035 hco2 -0.08061 0.01111 0.09559 0.03362 0.02091 hco3 0.08563 -0.01792 -0.03985 -0.09823 -0.01620 CO -0.00847 0.01313 -0.00290 0.01152 -0.00011 CCl -0.00057 -0.00028 0.00055 0.00043 0.00213 hoch ch1 ch2 ch3 ho hoch 0.13403 ch1 -0.00230 0.35155 ch2 0.00930 0.00148 0.35236 ch3 -0.00029 0.00016 0.00030 0.35181 ho -0.00073 0.00121 0.00101 0.00075 0.55937 hco1 0.05750 -0.00906 -0.00438 -0.00890 -0.00008 hco2 -0.07288 -0.00863 -0.01363 -0.00654 0.00096 hco3 0.07878 0.00018 0.00577 -0.00337 -0.00227 CO -0.00643 -0.00188 -0.00376 0.00522 -0.00227 CCl 0.00033 -0.00024 -0.00024 -0.00019 -0.00009 hco1 hco2 hco3 CO CCl hco1 0.39644 hco2 -0.00203 0.43432 hco3 0.08513 -0.00114 0.45689 CO 0.04080 0.04804 -0.01682 0.38379 CCl 0.00022 0.00037 -0.00004 0.00074 0.00348 Eigenvalues --- 0.00322 0.03261 0.07326 0.18608 0.24153 Eigenvalues --- 0.31266 0.34693 0.35023 0.35343 0.37228 Eigenvalues --- 0.47051 0.48843 0.55954 0.840771000.00000 RFO step: Lambda=-2.51083104D-06. Quartic linear search produced a step of 2.60475. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.96592 0.00043 -0.01446 0.00302 -0.01144 1.95449 hoc 1.90983 -0.00009 0.00120 -0.00081 0.00039 1.91023 hcoh1 2.08257 -0.00051 0.00004 -0.00028 -0.00024 2.08233 hcoh2 -2.12571 -0.00049 0.00003 -0.00029 -0.00026 -2.12597 clcxo -0.76670 -0.00007 -0.00026 -0.00438 -0.00464 -0.77134 hoch 1.02104 0.00055 0.01831 -0.00152 0.01679 1.03782 ch1 2.07304 0.00000 0.00019 -0.00004 0.00015 2.07319 ch2 2.06300 0.00004 -0.00008 0.00009 0.00001 2.06301 ch3 2.07382 0.00000 -0.00004 -0.00001 -0.00006 2.07376 ho 1.82957 0.00000 0.00009 -0.00008 0.00001 1.82958 hco1 1.95914 0.00019 -0.00017 0.00010 -0.00007 1.95907 hco2 1.86987 -0.00029 -0.00014 -0.00001 -0.00015 1.86971 hco3 1.95652 0.00034 0.00018 0.00018 0.00036 1.95689 CO 2.67061 -0.00004 -0.00030 0.00016 -0.00014 2.67047 CCl 9.44863 -0.00494 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.000550 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.016786 0.001800 NO RMS Displacement 0.005383 0.001200 NO Predicted change in Energy=-2.905910D-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 1.413151( 1) 3 3 H 1 1.097085( 2) 2 112.247( 8) 4 4 H 1 1.091698( 3) 2 107.127( 9) 3 119.309( 14) 0 5 5 H 1 1.097388( 4) 2 112.121( 10) 3 -121.809( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 5.000000( 6) 6 111.984( 12) 2 -44.194( 17) 0 8 7 H 2 0.968173( 7) 1 109.448( 13) 3 59.463( 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 1.413151 3 1 1.015422 0.000000 -0.415349 4 1 -0.510705 -0.909742 -0.321489 5 1 -0.535847 0.863919 -0.413244 6 -1 -1.000000 0.000000 0.000000 7 17 1.871718 3.232045 3.324238 8 1 0.463858 0.786310 1.735506 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413151 0.000000 3 H 1.097085 2.091529 0.000000 4 H 1.091698 2.024210 1.779186 0.000000 5 H 1.097388 2.090265 1.775611 1.776211 0.000000 6 X 1.000000 1.731184 2.057775 1.081848 1.064220 7 Cl 5.000000 4.195437 5.016360 6.010130 5.037178 8 H 1.960976 0.968173 2.355564 2.838590 2.371194 6 7 8 6 X 0.000000 7 Cl 5.453754 0.000000 8 H 2.402737 3.238481 0.000000 Interatomic angles: O2-C1-H3=112.2466 O2-C1-H4=107.1267 H3-C1-H4=108.7534 O2-C1-H5=112.1214 H3-C1-H5=108.0218 H4-C1-H5=108.4644 O2-C1-X6= 90. H3-C1-X6=157.7534 H4-C1-X6= 62.1079 H5-C1-X6= 60.7715 O2-C1-Cl7= 48.3294 H3-C1-Cl7= 84.5618 H4-C1-Cl7=155.4472 H5-C1-Cl7= 85.6566 X6-C1-Cl7=111.9837 C1-O2-H8=109.448 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 -2.647110 0.439064 -0.000278 2 8 -1.790157 -0.684604 0.000452 3 1 -2.494319 1.077370 -0.879378 4 1 -3.671561 0.062081 -0.014050 5 1 -2.516810 1.058724 0.895993 6 17 2.338552 0.060682 0.000149 7 1 -0.868782 -0.387332 -0.007049 ---------------------------------------------------------- Rotational constants (GHZ): 36.5071485 1.4308378 1.3888967 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 76.1332538747 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.527D-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) = -574.656447983 A.U. after 8 cycles Convg = 0.3604D-08 -V/T = 2.0003 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= 35339069 words. Actual scratch disk usage= 34898485 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 = 0.1910987355D-01 E2= -0.6943863993D-01 alpha-beta T2 = 0.1158841416D+00 E2= -0.4532707679D+00 beta-beta T2 = 0.1910987355D-01 E2= -0.6943863993D-01 ANorm= 0.1074292273D+01 E2 = -0.5921480478D+00 EUMP2 = -0.57524859603086D+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 0.002028947 0.004771123 0.003405968 2 8 0.000012776 -0.000697121 0.000060113 3 1 -0.000049465 -0.000633740 -0.000085784 4 1 0.000204979 -0.000197808 0.000124924 5 1 -0.000193084 -0.000191039 -0.000123400 6 17 -0.001810039 -0.003196693 -0.003301418 7 1 -0.000194115 0.000145277 -0.000080404 ------------------------------------------------------------------- Cartesian Forces: Max 0.004771123 RMS 0.001746118 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000020( 1) 3 H 1 -0.000013( 2) 2 0.000203( 8) 4 H 1 0.000032( 3) 2 -0.000290( 9) 3 -0.000543( 14) 0 5 H 1 -0.000010( 4) 2 0.000284( 10) 3 -0.000509( 15) 0 X 1 0.000000( 5) 2 -0.000307( 11) 3 0.000252( 16) 0 6 Cl 1 -0.004939( 6) 6 0.000395( 12) 2 -0.000083( 17) 0 7 H 2 -0.000002( 7) 1 -0.000155( 13) 3 0.000416( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004938887 RMS 0.001194248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 63 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 49 51 50 52 53 54 55 57 56 58 60 59 61 62 63 Trust test= 1.41D+00 RLast= 2.08D-02 DXMaxT set to 6.25D-02 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.12394 hoc -0.02068 0.20196 hcoh1 -0.12155 0.06314 0.41039 hcoh2 -0.11053 0.05039 0.02744 0.39304 clcxo -0.00907 -0.02321 0.01652 0.01747 0.03628 hoch 0.08325 -0.02105 -0.07691 -0.06762 0.00566 ch1 0.00178 0.00135 0.00447 0.00130 -0.00049 ch2 0.00782 -0.00119 -0.00226 -0.00492 -0.00030 ch3 -0.00195 -0.00124 -0.00683 -0.00554 -0.00131 ho 0.00167 0.00379 -0.00097 0.00027 -0.00445 hco1 0.05115 -0.03765 -0.13218 -0.00172 -0.00431 hco2 -0.06452 0.01435 0.09273 0.03028 0.00983 hco3 0.06755 -0.02107 -0.03677 -0.09446 -0.00481 CO -0.00617 0.01399 -0.00220 0.01194 -0.00230 CCl -0.00057 -0.00034 0.00064 0.00052 0.00211 hoch ch1 ch2 ch3 ho hoch 0.06615 ch1 -0.00152 0.35154 ch2 0.00526 0.00149 0.35240 ch3 -0.00013 0.00016 0.00024 0.35180 ho -0.00050 0.00121 0.00099 0.00077 0.55941 hco1 0.03472 -0.00899 -0.00422 -0.00919 -0.00014 hco2 -0.03856 -0.00882 -0.01366 -0.00610 0.00104 hco3 0.04021 0.00035 0.00571 -0.00388 -0.00229 CO -0.00196 -0.00189 -0.00379 0.00540 -0.00220 CCl 0.00028 -0.00023 -0.00024 -0.00020 -0.00010 hco1 hco2 hco3 CO CCl hco1 0.39681 hco2 -0.00136 0.43159 hco3 0.08415 0.00207 0.45267 CO 0.04077 0.04809 -0.01640 0.38368 CCl 0.00021 0.00040 -0.00007 0.00071 0.00348 Eigenvalues --- 0.00362 0.02969 0.07556 0.18432 0.23980 Eigenvalues --- 0.31162 0.34476 0.35023 0.35331 0.36803 Eigenvalues --- 0.46819 0.48713 0.55957 0.735841000.00000 RFO step: Lambda=-1.84232905D-06. Quartic linear search produced a step of 1.75177. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.95449 0.00040 -0.02004 0.00143 -0.01860 1.93588 hoc 1.91023 -0.00015 0.00069 -0.00103 -0.00034 1.90989 hcoh1 2.08233 -0.00054 -0.00041 -0.00095 -0.00136 2.08097 hcoh2 -2.12597 -0.00051 -0.00046 -0.00092 -0.00139 -2.12736 clcxo -0.77134 -0.00008 -0.00813 -0.00187 -0.00999 -0.78133 hoch 1.03782 0.00042 0.02940 -0.00141 0.02800 1.06582 ch1 2.07319 -0.00001 0.00026 -0.00010 0.00016 2.07335 ch2 2.06301 0.00003 0.00002 0.00003 0.00005 2.06307 ch3 2.07376 -0.00001 -0.00010 -0.00012 -0.00022 2.07354 ho 1.82958 0.00000 0.00002 -0.00003 0.00000 1.82958 hco1 1.95907 0.00020 -0.00012 0.00005 -0.00007 1.95900 hco2 1.86971 -0.00029 -0.00027 -0.00024 -0.00050 1.86921 hco3 1.95689 0.00028 0.00064 0.00000 0.00064 1.95753 CO 2.67047 -0.00002 -0.00025 0.00011 -0.00013 2.67033 CCl 9.44863 -0.00494 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.027997 0.001800 NO RMS Displacement 0.009072 0.001200 NO Predicted change in Energy=-3.766097D-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 1.413080( 1) 3 3 H 1 1.097170( 2) 2 112.242( 8) 4 4 H 1 1.091727( 3) 2 107.098( 9) 3 119.231( 14) 0 5 5 H 1 1.097271( 4) 2 112.158( 10) 3 -121.889( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 5.000000( 6) 6 110.918( 12) 2 -44.767( 17) 0 8 7 H 2 0.968172( 7) 1 109.429( 13) 3 61.067( 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 1.413080 3 1 1.015532 0.000000 -0.415305 4 1 -0.509560 -0.910601 -0.320973 5 1 -0.536847 0.862861 -0.413849 6 -1 -1.000000 0.000000 0.000000 7 17 1.785139 3.289056 3.315930 8 1 0.441717 0.799080 1.735126 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413080 0.000000 3 H 1.097170 2.091482 0.000000 4 H 1.091727 2.023805 1.778763 0.000000 5 H 1.097271 2.090551 1.776066 1.776101 0.000000 6 X 1.000000 1.731125 2.057874 1.082935 1.063160 7 Cl 5.000000 4.198267 5.033120 6.010809 5.018894 8 H 1.960690 0.968172 2.364772 2.838218 2.362150 6 7 8 6 X 0.000000 7 Cl 5.437856 0.000000 8 H 2.393270 3.240941 0.000000 Interatomic angles: O2-C1-H3=112.2423 O2-C1-H4=107.0979 H3-C1-H4=108.707 O2-C1-H5=112.158 H3-C1-H5=108.0645 H4-C1-H5=108.4609 O2-C1-X6= 90. H3-C1-X6=157.7577 H4-C1-X6= 62.1767 H5-C1-X6= 60.7083 O2-C1-Cl7= 48.4567 H3-C1-Cl7= 85.4442 H4-C1-Cl7=155.5463 H5-C1-Cl7= 84.6939 X6-C1-Cl7=110.9178 C1-O2-H8=109.4287 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 2.646393 0.440175 0.000208 2 8 1.792243 -0.685534 -0.000294 3 1 2.511481 1.063467 0.893007 4 1 3.671611 0.065191 -0.013382 5 1 2.496452 1.073836 -0.882966 6 17 -2.339181 0.060643 -0.000141 7 1 0.870239 -0.390211 0.006838 ---------------------------------------------------------- Rotational constants (GHZ): 36.4078766 1.4301693 1.3881301 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 76.1213051211 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.527D-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) = -574.656456106 A.U. after 13 cycles Convg = 0.7307D-08 -V/T = 2.0003 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= 35339069 words. Actual scratch disk usage= 34898485 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 = 0.1910930762D-01 E2= -0.6943804008D-01 alpha-beta T2 = 0.1158816769D+00 E2= -0.4532681334D+00 beta-beta T2 = 0.1910930762D-01 E2= -0.6943804008D-01 ANorm= 0.1074290600D+01 E2 = -0.5921442136D+00 EUMP2 = -0.57524860031941D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.58D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001947986 0.004550718 0.003327957 2 8 -0.000085333 -0.000516137 0.000111354 3 1 -0.000051384 -0.000502803 -0.000082103 4 1 0.000191513 -0.000186449 0.000100814 5 1 -0.000181230 -0.000173349 -0.000093403 6 17 -0.001729208 -0.003251668 -0.003281952 7 1 -0.000092343 0.000079689 -0.000082668 ------------------------------------------------------------------- Cartesian Forces: Max 0.004550718 RMS 0.001699256 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000029( 1) 3 H 1 -0.000016( 2) 2 0.000198( 8) 4 H 1 0.000036( 3) 2 -0.000241( 9) 3 -0.000509( 14) 0 5 H 1 -0.000012( 4) 2 0.000220( 10) 3 -0.000471( 15) 0 X 1 0.000000( 5) 2 -0.000236( 11) 3 0.000222( 16) 0 6 Cl 1 -0.004933( 6) 6 0.000323( 12) 2 -0.000023( 17) 0 7 H 2 -0.000004( 7) 1 -0.000158( 13) 3 0.000206( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004932903 RMS 0.001184155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 64 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 49 51 50 52 53 54 55 57 56 58 60 59 61 62 63 64 Trust test= 1.14D+00 RLast= 3.51D-02 DXMaxT set to 8.84D-02 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.10564 hoc -0.01667 0.20249 hcoh1 -0.10221 0.06282 0.40332 hcoh2 -0.09170 0.04998 0.02023 0.38569 clcxo 0.00115 -0.02852 -0.00548 -0.00328 0.04098 hoch 0.06331 -0.01363 -0.05112 -0.04321 0.01235 ch1 0.00199 0.00130 0.00403 0.00087 -0.00071 ch2 0.00651 -0.00122 -0.00199 -0.00462 0.00118 ch3 -0.00201 -0.00113 -0.00657 -0.00529 -0.00163 ho 0.00181 0.00396 -0.00114 0.00010 -0.00467 hco1 0.04446 -0.03798 -0.13062 0.00002 0.00379 hco2 -0.05394 0.01471 0.08860 0.02604 -0.00310 hco3 0.05414 -0.02075 -0.03184 -0.08935 0.00794 CO -0.00417 0.01441 -0.00214 0.01189 -0.00426 CCl -0.00059 -0.00041 0.00071 0.00059 0.00221 hoch ch1 ch2 ch3 ho hoch 0.04917 ch1 -0.00094 0.35153 ch2 0.00339 0.00151 0.35240 ch3 0.00021 0.00016 0.00022 0.35180 ho -0.00034 0.00120 0.00099 0.00079 0.55945 hco1 0.02494 -0.00885 -0.00424 -0.00933 -0.00012 hco2 -0.02639 -0.00907 -0.01354 -0.00584 0.00105 hco3 0.02600 0.00063 0.00547 -0.00412 -0.00220 CO -0.00176 -0.00193 -0.00380 0.00552 -0.00213 CCl 0.00028 -0.00023 -0.00023 -0.00020 -0.00011 hco1 hco2 hco3 CO CCl hco1 0.39662 hco2 -0.00027 0.42897 hco3 0.08271 0.00519 0.44873 CO 0.04083 0.04807 -0.01609 0.38373 CCl 0.00020 0.00043 -0.00010 0.00069 0.00348 Eigenvalues --- 0.00392 0.03666 0.07678 0.18295 0.23866 Eigenvalues --- 0.31073 0.34299 0.35022 0.35321 0.36559 Eigenvalues --- 0.46654 0.48656 0.55961 0.686101000.00000 RFO step: Lambda=-1.29063506D-06. Quartic linear search produced a step of 0.29903. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.93588 0.00032 -0.00556 0.00281 -0.00275 1.93313 hoc 1.90989 -0.00016 -0.00010 -0.00030 -0.00040 1.90949 hcoh1 2.08097 -0.00051 -0.00041 -0.00068 -0.00109 2.07988 hcoh2 -2.12736 -0.00047 -0.00041 -0.00069 -0.00111 -2.12846 clcxo -0.78133 -0.00002 -0.00299 0.00012 -0.00287 -0.78420 hoch 1.06582 0.00021 0.00837 -0.00227 0.00611 1.07193 ch1 2.07335 -0.00002 0.00005 -0.00006 -0.00001 2.07334 ch2 2.06307 0.00004 0.00002 0.00006 0.00008 2.06314 ch3 2.07354 -0.00001 -0.00007 -0.00005 -0.00011 2.07343 ho 1.82958 0.00000 0.00000 -0.00002 -0.00002 1.82956 hco1 1.95900 0.00020 -0.00002 0.00004 0.00002 1.95901 hco2 1.86921 -0.00024 -0.00015 -0.00014 -0.00029 1.86892 hco3 1.95753 0.00022 0.00019 0.00004 0.00023 1.95775 CO 2.67033 0.00003 -0.00004 0.00018 0.00014 2.67047 CCl 9.44863 -0.00493 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.000509 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.006107 0.001800 NO RMS Displacement 0.001929 0.001200 NO Predicted change in Energy=-8.823404D-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 1.413153( 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 5.000000( 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 1.772277 3.302010 3.309950 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 5.000000 4.200246 5.035235 6.011303 5.015703 8 H 1.960487 0.968163 2.366637 2.837956 2.360344 6 7 8 6 X 0.000000 7 Cl 5.435490 0.000000 8 H 2.391084 3.242679 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 2.645890 0.441019 0.000174 2 8 1.793690 -0.686259 -0.000195 3 1 2.513217 1.061668 0.895138 4 1 3.671656 0.067572 -0.017110 5 1 2.492504 1.076326 -0.881149 6 17 -2.339619 0.060623 -0.000115 7 1 0.871283 -0.392197 0.005590 ---------------------------------------------------------- Rotational constants (GHZ): 36.3328986 1.4297048 1.3875888 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 76.1112572878 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.528D-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) = -574.656456956 A.U. after 7 cycles Convg = 0.5864D-08 -V/T = 2.0003 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= 35339069 words. Actual scratch disk usage= 34898485 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 = 0.1910931563D-01 E2= -0.6943773480D-01 alpha-beta T2 = 0.1158828816D+00 E2= -0.4532693141D+00 beta-beta T2 = 0.1910931563D-01 E2= -0.6943773480D-01 ANorm= 0.1074291168D+01 E2 = -0.5921447837D+00 EUMP2 = -0.57524860173948D+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= 2.65D-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 0.001905140 0.004346437 0.003342979 2 8 -0.000099726 -0.000427266 0.000064312 3 1 -0.000040867 -0.000407077 -0.000074116 4 1 0.000161477 -0.000158125 0.000098203 5 1 -0.000154026 -0.000150213 -0.000091592 6 17 -0.001722691 -0.003261972 -0.003268319 7 1 -0.000049308 0.000058216 -0.000071467 ------------------------------------------------------------------- Cartesian Forces: Max 0.004346437 RMS 0.001668796 ------------------------------------------------------------------------ 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 -0.000010( 2) 2 0.000174( 8) 4 H 1 0.000028( 3) 2 -0.000230( 9) 3 -0.000430( 14) 0 5 H 1 -0.000008( 4) 2 0.000212( 10) 3 -0.000404( 15) 0 X 1 0.000000( 5) 2 -0.000171( 11) 3 0.000175( 16) 0 6 Cl 1 -0.004928( 6) 6 0.000245( 12) 2 0.000009( 17) 0 7 H 2 0.000002( 7) 1 -0.000140( 13) 3 0.000123( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004928424 RMS 0.001176641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 65 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 51 50 52 53 54 55 57 56 58 60 59 61 62 63 64 65 Trust test= 1.61D+00 RLast= 7.47D-03 DXMaxT set to 8.84D-02 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.10604 hoc -0.01598 0.20137 hcoh1 -0.09808 0.05889 0.38886 hcoh2 -0.08733 0.04614 0.00610 0.37186 clcxo 0.00628 -0.03173 -0.01548 -0.01265 0.04132 hoch 0.04401 -0.00145 -0.01372 -0.00802 0.01309 ch1 0.00193 0.00121 0.00361 0.00046 -0.00092 ch2 0.00610 -0.00095 -0.00108 -0.00371 0.00176 ch3 -0.00181 -0.00135 -0.00729 -0.00595 -0.00176 ho 0.00198 0.00406 -0.00138 -0.00014 -0.00466 hco1 0.04449 -0.03740 -0.12789 0.00285 0.00805 hco2 -0.05295 0.01389 0.08261 0.02008 -0.00968 hco3 0.05113 -0.01948 -0.02617 -0.08361 0.01328 CO -0.00374 0.01506 -0.00152 0.01241 -0.00512 CCl -0.00057 -0.00048 0.00076 0.00064 0.00226 hoch ch1 ch2 ch3 ho hoch 0.03375 ch1 -0.00015 0.35153 ch2 0.00083 0.00154 0.35233 ch3 0.00098 0.00015 0.00027 0.35178 ho -0.00046 0.00119 0.00100 0.00081 0.55949 hco1 0.01019 -0.00874 -0.00439 -0.00912 -0.00003 hco2 -0.00759 -0.00926 -0.01323 -0.00608 0.00101 hco3 0.00737 0.00084 0.00511 -0.00386 -0.00207 CO -0.00140 -0.00194 -0.00386 0.00562 -0.00206 CCl 0.00031 -0.00022 -0.00023 -0.00021 -0.00012 hco1 hco2 hco3 CO CCl hco1 0.39674 hco2 0.00057 0.42650 hco3 0.08190 0.00753 0.44628 CO 0.04059 0.04846 -0.01627 0.38386 CCl 0.00019 0.00046 -0.00012 0.00068 0.00348 Eigenvalues --- 0.00208 0.03640 0.07773 0.18215 0.23738 Eigenvalues --- 0.30865 0.34002 0.35020 0.35310 0.36327 Eigenvalues --- 0.46532 0.48592 0.55965 0.649841000.00000 RFO step: Lambda=-1.01713459D-06. Quartic linear search produced a step of 2.07878. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.93313 0.00024 -0.00572 0.00631 0.00059 1.93372 hoc 1.90949 -0.00014 -0.00083 0.00040 -0.00043 1.90906 hcoh1 2.07988 -0.00043 -0.00226 0.00065 -0.00161 2.07827 hcoh2 -2.12846 -0.00040 -0.00230 0.00063 -0.00167 -2.13013 clcxo -0.78420 0.00001 -0.00596 0.00516 -0.00080 -0.78499 hoch 1.07193 0.00012 0.01269 -0.01117 0.00152 1.07345 ch1 2.07334 -0.00001 -0.00003 -0.00002 -0.00005 2.07329 ch2 2.06314 0.00003 0.00016 -0.00007 0.00009 2.06323 ch3 2.07343 -0.00001 -0.00023 0.00012 -0.00011 2.07332 ho 1.82956 0.00000 -0.00003 0.00004 0.00000 1.82957 hco1 1.95901 0.00017 0.00004 0.00007 0.00011 1.95913 hco2 1.86892 -0.00023 -0.00060 0.00007 -0.00053 1.86839 hco3 1.95775 0.00021 0.00047 -0.00010 0.00037 1.95813 CO 2.67047 -0.00001 0.00029 -0.00018 0.00011 2.67058 CCl 9.44863 -0.00493 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000202 0.000300 YES Maximum Displacement 0.001668 0.001800 YES RMS Displacement 0.000788 0.001200 YES Predicted change in Energy=-1.727033D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! clcx 110.7601 -DE/DX = 0.0002 ! ! hoc 109.4059 -DE/DX = -0.0001 ! ! hcoh1 119.1684 -DE/DX = -0.0004 ! ! hcoh2 -121.952 -DE/DX = -0.0004 ! ! clcxo -44.9312 -DE/DX = 0. ! ! hoch 61.4169 -DE/DX = 0.0001 ! ! ch1 1.0972 -DE/DX = 0. ! ! ch2 1.0918 -DE/DX = 0. ! ! ch3 1.0972 -DE/DX = 0. ! ! ho 0.9682 -DE/DX = 0. ! ! hco1 112.2433 -DE/DX = 0.0002 ! ! hco2 107.0813 -DE/DX = -0.0002 ! ! hco3 112.171 -DE/DX = 0.0002 ! ! CO 1.4132 -DE/DX = 0. ! ! CCl 5. -DE/DX = -0.0049 ! ------------------------------------------------------------------------ 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 5.000000( 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 1.772277 3.302010 3.309950 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 5.000000 4.200246 5.035235 6.011303 5.015703 8 H 1.960487 0.968163 2.366637 2.837956 2.360344 6 7 8 6 X 0.000000 7 Cl 5.435490 0.000000 8 H 2.391084 3.242679 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 2.645890 0.441019 0.000174 2 8 1.793690 -0.686259 -0.000195 3 1 2.513217 1.061668 0.895138 4 1 3.671656 0.067572 -0.017110 5 1 2.492504 1.076326 -0.881149 6 17 -2.339619 0.060623 -0.000115 7 1 0.871283 -0.392197 0.005590 ---------------------------------------------------------- Rotational constants (GHZ): 36.3328986 1.4297048 1.3875888 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 76.1112572878 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.51721 -20.43306 -11.16631 -10.24165 -7.70856 Alpha occ. eigenvalues -- -7.70847 -7.70847 -1.23505 -0.81475 -0.74623 Alpha occ. eigenvalues -- -0.57281 -0.50683 -0.48099 -0.38705 -0.33090 Alpha occ. eigenvalues -- -0.16475 -0.16288 -0.16287 Alpha virt. eigenvalues -- 0.16107 0.19766 0.19784 0.22217 0.29540 Alpha virt. eigenvalues -- 0.29553 0.29771 0.33789 0.37480 0.37922 Alpha virt. eigenvalues -- 0.39162 0.42586 0.42922 0.43525 0.45303 Alpha virt. eigenvalues -- 0.50455 0.55086 0.66310 0.66921 0.83449 Alpha virt. eigenvalues -- 0.84457 0.84634 0.85137 0.90701 0.91412 Alpha virt. eigenvalues -- 0.92903 0.97748 1.16387 1.30270 1.34563 Alpha virt. eigenvalues -- 1.34672 1.38693 1.45643 1.45742 1.45745 Alpha virt. eigenvalues -- 1.45831 1.48241 1.48589 1.56524 1.75728 Alpha virt. eigenvalues -- 1.80050 1.81550 1.90475 1.90596 1.93059 Alpha virt. eigenvalues -- 2.04598 2.06299 2.18477 2.40886 2.47276 Alpha virt. eigenvalues -- 2.52129 2.63933 2.84159 2.86255 2.89411 Alpha virt. eigenvalues -- 2.90380 2.90582 2.91379 2.93530 2.94704 Alpha virt. eigenvalues -- 3.12003 3.26019 3.47615 3.57798 3.72287 Alpha virt. eigenvalues -- 3.80602 4.24240 4.28115 4.44658 4.55112 Alpha virt. eigenvalues -- 5.67671 6.02524 6.33661 10.52637 25.15818 Alpha virt. eigenvalues -- 26.93596 26.93940 27.03496 51.71983 219.35111 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.728363 0.143690 0.420775 0.430830 0.420962 0.009906 2 O 0.143690 8.114915 -0.042131 -0.058314 -0.041886 -0.005808 3 H 0.420775 -0.042131 0.621372 -0.040688 -0.042190 -0.000256 4 H 0.430830 -0.058314 -0.040688 0.623339 -0.040567 -0.000015 5 H 0.420962 -0.041886 -0.042190 -0.040567 0.620416 -0.000257 6 Cl 0.009906 -0.005808 -0.000256 -0.000015 -0.000257 17.975651 7 H -0.010294 0.335834 -0.003780 0.004340 -0.003873 0.007837 7 1 C -0.010294 2 O 0.335834 3 H -0.003780 4 H 0.004340 5 H -0.003873 6 Cl 0.007837 7 H 0.347716 Total atomic charges: 1 1 C -0.144232 2 O -0.446299 3 H 0.086899 4 H 0.081075 5 H 0.087394 6 Cl -0.987057 7 H 0.322220 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.111136 2 O -0.124079 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.987057 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 792.1611 Charge= -1.0000 electrons Dipole moment (Debye): X= 9.8362 Y= 1.5354 Z= 0.0091 Tot= 9.9553 Quadrupole moment (Debye-Ang): XX= -57.7853 YY= -32.5035 ZZ= -30.9534 XY= 4.6553 XZ= -0.0032 YZ= -0.0038 Octapole moment (Debye-Ang**2): XXX= 86.4477 YYY= -0.8520 ZZZ= 0.0207 XYY= 4.8527 XXY= 4.3004 XXZ= -0.0511 XZZ= 7.9131 YZZ= -0.0155 YYZ= -0.0060 XYZ= 0.0093 Hexadecapole moment (Debye-Ang**3): XXXX= -1163.3727 YYYY= -76.4498 ZZZZ= -46.8851 XXXY= 10.6359 XXXZ= -0.2807 YYYX= 1.7012 YYYZ= -0.0186 ZZZX= 0.0477 ZZZY= 0.0117 XXYY= -193.9101 XXZZ= -184.2372 YYZZ= -20.1007 XXYZ= 0.0562 YYXZ= -0.0107 ZZXY= 0.9053 N-N= 7.611125728782D+01 E-N=-1.525945215034D+03 KE= 5.745074298089D+02 1\1\GINC-SHIVA\POpt\RMP2-FU\6-311+G(d,p)\C1H4Cl1O1(1-)\GLASER\28-Feb-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=110.76006711\hoc=109.405 90151\hcoh1=119.16844287\hcoh2=-121.95201142\clcxo=-44.93119786\hoch=6 1.41691162\ch1=1.09716293\ch2=1.09176764\ch3=1.09721172\ho=0.96816337\ hco1=112.24327718\hco2=107.08125747\hco3=112.17099439\CO=1.41315336\CC l=5.\\Version=SGI-G94RevC.3\HF=-574.656457\MP2=-575.2486017\RMSD=5.864 e-09\RMSF=1.669e-03\Dipole=-1.2797192,-2.390297,-2.7622841\PG=C01 [X(C 1H4Cl1O1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 2 hours 44 minutes 25.0 seconds. File lengths (MBytes): RWF= 279 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94