Gaussian 03 26-May-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 UHF STO-3G FOpt #N uhf/sto-3g FOpt=(CalcFC,z-matrix) Freq 0 0 0 0 0 0 0 0 0 54.995160999999996 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:9nP2CCHHHHHH/rB:s1;s1;s2;s2;s2;s3;s3;s3;/rC:0,0,.689;0,1.2229,-.492;0,-1.2229,-.492;0,2.1941,.0029;.8925,1.1202,-1.1092;-.8925,1.1202,-1.1092;0,-2.1941,.0029;-.8925,-1.1202,-1.1092;.8925,-1.1202,-1.1092; /usr/local/gaussian/g03.D02/g03/g03 /usr/local/gaussian/g03.D02/g03/l1.exe /nqs/cpye/Gau-21378.inp -scrdir=/nqs/cpye/ mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PMe2_C2v.chk #N uhf/sto-3g FOpt=(CalcFC,z-matrix) Freq 1/10=4,18=40,38=1/1,3 2/14=103,17=6,18=5,29=3,40=1/2 3/6=3,11=2,16=1,25=1,30=1/1,2,3 4/7=2/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,7=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/10=4,18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99//99 2/29=3/2 3/6=3,11=2,16=1,25=1,30=1/1,2,3 4/5=5,7=2,16=3/1 5/5=2,38=5/2 7//1,2,3,16 1/18=40/3(-5) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 PMe2_C2v 0 2 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 20 100 Berny optimization. local minimum Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.45890 0.64561 0.91636 1.35499 1.66005 1.87301 2.26737 0.00000000e+00 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000057 0.000095 0.000046 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.039670e-09 Optimization completed. -- Stationary point found. 1 17.8826659 9.3825759 6.6759424 0 0 0 0 0 0 0 0 0 54.995160999999996 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:9nP2CCHHHHHH/rB:s1;s1;s2;s2;s2;s3;s3;s3;/rC:0,0,.7141;0,1.3782,-.5087;0,-1.3782,-.5087;0,2.3359,-.0019;.874,1.3478,-1.1508;-.874,1.3478,-1.1508;0,-2.3359,-.0019;-.874,-1.3478,-1.1508;.874,-1.3478,-1.1508; 16.8630576 7.5447448 5.5661525 functional with IExCor= 205 diagonalized for initial guess. = 1.69D-01 ExpMax= 4.68D+02 ExpMxC= 4.68D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 : IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 = 1.000000 1.000000 1.000000 1.000000 (A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(B1) (B2)|(A1)|(B1)|(A1)|(A2)|(A1)|(B2)|(B2)|Beta|Orbitals: 0.7555 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 15.805 0.000 20.972 0.000 0.000 15.645 12.056 0.000 15.941 0.000 0.000 13.975 1 2 3 4 5 6 7 8 9 P C C H H H H H H 31 13 13 1 1 1 1 1 1 0.18515 -0.03654 -0.03654 0.00203 0.01582 0.01582 0.00203 0.01582 0.01582 335.32274 -41.08034 -41.08034 9.07302 70.71113 70.71113 9.07302 70.71113 70.71113 119.65149 -14.65849 -14.65849 3.23748 25.23149 25.23149 3.23748 25.23149 25.23149 111.85163 -13.70293 -13.70293 3.02643 23.58669 23.58669 3.02643 23.58669 23.58669 1 2 3 4 5 6 7 8 9 3.141912 -0.002113 -0.002113 -0.003544 -0.011306 -0.011306 -0.003544 -0.011306 -0.011306 -1.482840 0.003924 0.003924 0.009710 0.002250 0.002250 0.009710 0.002250 0.002250 -1.659073 -0.001811 -0.001811 -0.006166 0.009056 0.009056 -0.006166 0.009056 0.009056 1 2 3 4 5 6 7 8 9 0.000000 0.000000 0.000000 0.000000 0.005273 -0.005273 0.000000 0.005273 -0.005273 0.000000 0.000000 0.000000 0.000000 0.000973 -0.000973 0.000000 -0.000973 0.000973 0.000000 0.002031 -0.002031 -0.011902 -0.012273 -0.012273 0.011902 0.012273 0.012273 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.6591 -1.4828 3.1419 -358.665 -320.566 679.231 -127.98 -114.386 242.366 -119.638 -106.929 226.567 1 P 31 0.0 -0.3033 0.9529 1.0 0.0 0.0 0.0 0.9529 0.3033 -0.0025 -0.0021 0.0046 -0.33 -0.284 0.613 -0.118 -0.101 0.219 -0.11 -0.095 0.205 2 C 13 0.0 0.3033 0.9529 1.0 0.0 0.0 0.0 0.9529 -0.3033 -0.0025 -0.0021 0.0046 -0.33 -0.284 0.613 -0.118 -0.101 0.219 -0.11 -0.095 0.205 3 C 13 0.0 0.4718 0.8817 1.0 0.0 0.0 0.0 0.8817 -0.4718 -0.0125 -0.0035 0.0161 -6.688 -1.891 8.579 -2.386 -0.675 3.061 -2.231 -0.631 2.862 4 H 1 0.8403 -0.466 -0.2769 0.5357 0.6356 0.5559 -0.0831 -0.6155 0.7838 -0.0146 -0.004 0.0186 -7.764 -2.155 9.919 -2.77 -0.769 3.539 -2.59 -0.719 3.309 5 H 1 0.8403 0.466 0.2769 -0.5357 0.6356 0.5559 0.0831 -0.6155 0.7838 -0.0146 -0.004 0.0186 -7.764 -2.155 9.919 -2.77 -0.769 3.539 -2.59 -0.719 3.309 6 H 1 0.0 -0.4718 0.8817 1.0 0.0 0.0 0.0 0.8817 0.4718 -0.0125 -0.0035 0.0161 -6.688 -1.891 8.579 -2.386 -0.675 3.061 -2.231 -0.631 2.862 7 H 1 0.8403 -0.466 0.2769 0.5357 0.6356 -0.5559 0.0831 0.6155 0.7838 -0.0146 -0.004 0.0186 -7.764 -2.155 9.919 -2.77 -0.769 3.539 -2.59 -0.719 3.309 8 H 1 1 2 3 4 5 6 7 8 9 15 6 6 1 1 1 1 1 1 -0.134790706 0.000000000 0.000000000 0.044623537 0.000000000 0.079348515 0.044623537 0.000000000 -0.079348515 0.015653885 0.000000000 0.000565956 0.003558965 0.008888200 0.011261772 0.003558965 -0.008888200 0.011261772 0.015653885 0.000000000 -0.000565956 0.003558965 -0.008888200 -0.011261772 0.003558965 0.008888200 -0.011261772 0.134790706 0.036569636 0.7565 0.7572 0.7572 0.7572 8 -415.212377651 0.7572 0.7572 1 2 3 4 5 6 7 8 9 P C C H H H H H H 31 13 13 1 1 1 1 1 1 0.17353 -0.03819 -0.03819 0.00202 0.01069 0.01069 0.00202 0.01069 0.01069 314.27977 -42.93188 -42.93188 9.02849 47.79053 47.79053 9.02849 47.79053 47.79053 112.14283 -15.31916 -15.31916 3.22159 17.05285 17.05285 3.22159 17.05285 17.05285 104.83245 -14.32053 -14.32053 3.01158 15.94121 15.94121 3.01158 15.94121 15.94121 1 2 3 4 5 6 7 8 9 3.117565 0.007159 0.007159 -0.002396 -0.010084 -0.010084 -0.002396 -0.010084 -0.010084 -1.481057 -0.004816 -0.004816 0.008068 0.003589 0.003589 0.008068 0.003589 0.003589 -1.636508 -0.002343 -0.002343 -0.005672 0.006495 0.006495 -0.005672 0.006495 0.006495 1 2 3 4 5 6 7 8 9 0.000000 0.000000 0.000000 0.000000 0.004268 -0.004268 0.000000 0.004268 -0.004268 0.000000 0.000000 0.000000 0.000000 0.002055 -0.002055 0.000000 -0.002055 0.002055 0.000000 0.012972 -0.012972 -0.011328 -0.010931 -0.010931 0.011328 0.010931 0.010931 PT135.100S 2011-05-26T14:06:30.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.6365 -1.4811 3.1176 -353.787 -320.18 673.967 -126.24 -114.248 240.488 -118.01 -106.801 224.811 1 P 31 0.0 0.7399 -0.6727 1.0 0.0 0.0 0.0 0.6727 0.7399 -0.0166 0.0072 0.0095 -2.229 0.961 1.268 -0.795 0.343 0.453 -0.743 0.32 0.423 2 C 13 0.0 0.7399 0.6727 1.0 0.0 0.0 0.0 -0.6727 0.7399 -0.0166 0.0072 0.0095 -2.229 0.961 1.268 -0.795 0.343 0.453 -0.743 0.32 0.423 3 C 13 0.0 0.4906 0.8714 1.0 0.0 0.0 0.0 0.8714 -0.4906 -0.0121 -0.0024 0.0144 -6.429 -1.278 7.708 -2.294 -0.456 2.75 -2.145 -0.426 2.571 4 H 1 0.8404 -0.4309 -0.3289 0.5397 0.6092 0.581 -0.05 -0.6658 0.7445 -0.0131 -0.0031 0.0161 -6.977 -1.63 8.607 -2.49 -0.582 3.071 -2.327 -0.544 2.871 5 H 1 0.8404 0.4309 0.3289 -0.5397 0.6092 0.581 0.05 -0.6658 0.7445 -0.0131 -0.0031 0.0161 -6.977 -1.63 8.607 -2.49 -0.582 3.071 -2.327 -0.544 2.871 6 H 1 0.0 -0.4906 0.8714 1.0 0.0 0.0 0.0 0.8714 0.4906 -0.0121 -0.0024 0.0144 -6.429 -1.278 7.708 -2.294 -0.456 2.75 -2.145 -0.426 2.571 7 H 1 0.8404 -0.4309 0.3289 0.5397 0.6092 -0.581 0.05 0.6658 0.7445 -0.0131 -0.0031 0.0161 -6.977 -1.63 8.607 -2.49 -0.582 3.071 -2.327 -0.544 2.871 8 H 1 (B2)|(A1)|(B1)|(A1)|(A1)|(A2)|(B2)|(B2)|Beta|Orbitals: (B1)|(B2)|(A1)|(A1)|(B1)|(A2)|(A1)|(B2)|(B2)|The|electronic|state|is|2-B1.|Alpha|occ.|eigenvalues|--|-78.87926|-10.99218|-10.99212|-7.20823|-5.04846|Alpha|occ.|eigenvalues|--|-5.02763|-5.02470|-1.00081|-0.88159|-0.67728|Alpha|occ.|eigenvalues|--|-0.57651|-0.56009|-0.50984|-0.50680|-0.39465|Alpha|occ.|eigenvalues|--|-0.30639|-0.23066|Alpha|virt.|eigenvalues|--|0.54039|0.65200|0.70883|0.71338|0.72322|Alpha|virt.|eigenvalues|--|0.73732|0.76915|0.77906|Beta|occ.|eigenvalues|--|-78.86956|-10.99477|-10.99470|-7.19320|-5.01962|Beta|occ.|eigenvalues|--|-5.01844|-4.99582|-0.98013|-0.88297|-0.62068|Beta|occ.|eigenvalues|--|-0.55807|-0.55357|-0.50569|-0.50013|-0.39254|Beta|occ.|eigenvalues|--|-0.27128|Beta|virt.|eigenvalues|--|0.25916|0.55882|0.66374|0.71528|0.72041|Beta|virt.|eigenvalues|--|0.74137|0.74710|0.76815|0.78304|Condensed|to|atoms|(all|electrons):|1|2|3|4|5|6|1|P|14.166751|0.276234|0.276234|-0.026389|-0.022919|-0.022919|2|C|0.276234|5.008077|-0.037592|0.379913|0.379115|0.379115|3|C|0.276234|-0.037592|5.008077|0.001657|-0.004863|-0.004863|4|H|-0.026389|0.379913|0.001657|0.631350|-0.019569|-0.019569|5|H|-0.022919|0.379115|-0.004863|-0.019569|0.631532|-0.019157|6|H|-0.022919|0.379115|-0.004863|-0.019569|-0.019157|0.631532|7|H|-0.026389|0.001657|0.379913|-0.000038|0.000059|0.000059|8|H|-0.022919|-0.004863|0.379115|0.000059|-0.000017|-0.000005|9|H|-0.022919|-0.004863|0.379115|0.000059|-0.000005|-0.000017|7|8|9|1|P|-0.026389|-0.022919|-0.022919|2|C|0.001657|-0.004863|-0.004863|3|C|0.379913|0.379115|0.379115|4|H|-0.000038|0.000059|0.000059|5|H|0.000059|-0.000017|-0.000005|6|H|0.000059|-0.000005|-0.000017|7|H|0.631350|-0.019569|-0.019569|8|H|-0.019569|0.631532|-0.019157|9|H|-0.019569|-0.019157|0.631532|Mulliken|atomic|charges:|1|1|P|0.425235|2|C|-0.376793|3|C|-0.376793|4|H|0.052527|5|H|0.055824|6|H|0.055824|7|H|0.052527|8|H|0.055824|9|H|0.055824|Sum|of|Mulliken|charges=|0.00000|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.425235|2|C|-0.212618|3|C|-0.212618|4|H|0.000000|5|H|0.000000|6|H|0.000000|7|H|0.000000|8|H|0.000000|9|H|0.000000|Sum|of|Mulliken|charges=|0.00000|Atomic-Atomic|Spin|Densities.|1|2|3|4|5|6|1|P|1.115173|-0.010807|-0.010807|-0.001013|-0.009184|-0.009184|2|C|-0.010807|-0.097066|0.001583|0.001770|0.003359|0.003359|3|C|-0.010807|0.001583|-0.097066|0.000004|0.000096|0.000096|4|H|-0.001013|0.001770|0.000004|0.005300|-0.000330|-0.000330|5|H|-0.009184|0.003359|0.000096|-0.000330|0.041638|-0.004389|6|H|-0.009184|0.003359|0.000096|-0.000330|-0.004389|0.041638|7|H|-0.001013|0.000004|0.001770|-0.000001|0.000001|0.000001|8|H|-0.009184|0.000096|0.003359|0.000001|-0.000522|0.001734|9|H|-0.009184|0.000096|0.003359|0.000001|0.001734|-0.000522|7|8|9|1|P|-0.001013|-0.009184|-0.009184|2|C|0.000004|0.000096|0.000096|3|C|0.001770|0.003359|0.003359|4|H|-0.000001|0.000001|0.000001|5|H|0.000001|-0.000522|0.001734|6|H|0.000001|0.001734|-0.000522|7|H|0.005300|-0.000330|-0.000330|8|H|-0.000330|0.041638|-0.004389|9|H|-0.000330|-0.004389|0.041638|Mulliken|atomic|spin|densities:|1|1|P|1.054795|2|C|-0.097607|3|C|-0.097607|4|H|0.005403|5|H|0.032403|6|H|0.032403|7|H|0.005403|8|H|0.032403|9|H|0.032403|Sum|of|Mulliken|spin|densities=|1.00000|APT|atomic|charges:|1|1|P|0.237076|2|C|-0.112206|3|C|-0.112209|4|H|0.006887|5|H|-0.006610|6|H|-0.006610|7|H|0.006886|8|H|-0.006608|9|H|-0.006608|Sum|of|APT|charges=|0.00000|APT|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.237076|2|C|-0.118539|3|C|-0.118539|4|H|0.000000|5|H|0.000000|6|H|0.000000|7|H|0.000000|8|H|0.000000|9|H|0.000000|Sum|of|APT|charges=|0.00000|Electronic|spatial|extent|(au):|<R**2>=|237.9469|Charge=|0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|-0.3733|Tot=|0.3733|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-23.8414|YY=|-25.8473|ZZ=|-26.7201|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|1.6282|YY=|-0.3777|ZZ=|-1.2505|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|0.3823|XYY=|0.0000|XXY=|0.0000|XXZ=|-0.0421|XZZ=|0.0000|YZZ=|0.0000|YYZ=|3.9994|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-34.6238|YYYY=|-178.9156|ZZZZ=|-95.0566|XXXY=|0.0000|XXXZ=|0.0000|YYYX=|0.0000|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-36.2810|XXZZ=|-19.6363|YYZZ=|-46.0341|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|0.0000|N-N=|1.121000095252D+02|E-N=-1.208465241589D+03|KE=|4.110798891876D+02 (B2)|(A1)|(A1)|(B1)|(A2)|(B2)|(A1)|(B2)|Beta|Orbitals: (B1)|(B2)|(A1)|(A1)|(A2)|(B1)|(B2)|(A1)|(B2)|The|electronic|state|is|2-B1.|Alpha|occ.|eigenvalues|--|-78.88876|-10.99318|-10.99317|-7.21453|-5.05521|Alpha|occ.|eigenvalues|--|-5.03340|-5.03083|-0.95206|-0.87944|-0.68567|Alpha|occ.|eigenvalues|--|-0.54324|-0.53501|-0.50803|-0.50586|-0.38863|Alpha|occ.|eigenvalues|--|-0.30103|-0.24532|Alpha|virt.|eigenvalues|--|0.47963|0.53881|0.71253|0.72216|0.72612|Alpha|virt.|eigenvalues|--|0.75336|0.75564|0.78775|Beta|occ.|eigenvalues|--|-78.87883|-10.99581|-10.99581|-7.19918|-5.02474|Beta|occ.|eigenvalues|--|-5.02375|-5.00214|-0.93628|-0.88230|-0.61795|Beta|occ.|eigenvalues|--|-0.53394|-0.52752|-0.50616|-0.50171|-0.38739|Beta|occ.|eigenvalues|--|-0.27011|Beta|virt.|eigenvalues|--|0.25540|0.49939|0.56836|0.71334|0.72726|Beta|virt.|eigenvalues|--|0.72902|0.75247|0.75592|0.78849|Condensed|to|atoms|(all|electrons):|1|2|3|4|5|6|1|P|14.182343|0.266880|0.266880|-0.018426|-0.015948|-0.015948|2|C|0.266880|4.961835|-0.015236|0.380460|0.377530|0.377530|3|C|0.266880|-0.015236|4.961835|0.000623|-0.001391|-0.001391|4|H|-0.018426|0.380460|0.000623|0.629381|-0.021868|-0.021868|5|H|-0.015948|0.377530|-0.001391|-0.021868|0.631829|-0.021840|6|H|-0.015948|0.377530|-0.001391|-0.021868|-0.021840|0.631829|7|H|-0.018426|0.000623|0.380460|-0.000012|0.000006|0.000006|8|H|-0.015948|-0.001391|0.377530|0.000006|0.000032|0.000215|9|H|-0.015948|-0.001391|0.377530|0.000006|0.000215|0.000032|7|8|9|1|P|-0.018426|-0.015948|-0.015948|2|C|0.000623|-0.001391|-0.001391|3|C|0.380460|0.377530|0.377530|4|H|-0.000012|0.000006|0.000006|5|H|0.000006|0.000032|0.000215|6|H|0.000006|0.000215|0.000032|7|H|0.629381|-0.021868|-0.021868|8|H|-0.021868|0.631829|-0.021840|9|H|-0.021868|-0.021840|0.631829|Mulliken|atomic|charges:|1|1|P|0.384542|2|C|-0.346841|3|C|-0.346841|4|H|0.051699|5|H|0.051435|6|H|0.051435|7|H|0.051699|8|H|0.051435|9|H|0.051435|Sum|of|Mulliken|charges=|0.00000|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.384542|2|C|-0.192271|3|C|-0.192271|4|H|0.000000|5|H|0.000000|6|H|0.000000|7|H|0.000000|8|H|0.000000|9|H|0.000000|Sum|of|Mulliken|charges=|0.00000|Atomic-Atomic|Spin|Densities.|1|2|3|4|5|6|1|P|1.127864|-0.005647|-0.005647|-0.000755|-0.005257|-0.005257|2|C|-0.005647|-0.099008|0.000631|0.001531|0.002688|0.002688|3|C|-0.005647|0.000631|-0.099008|0.000003|0.000030|0.000030|4|H|-0.000755|0.001531|0.000003|0.005408|-0.000387|-0.000387|5|H|-0.005257|0.002688|0.000030|-0.000387|0.028036|-0.003113|6|H|-0.005257|0.002688|0.000030|-0.000387|-0.003113|0.028036|7|H|-0.000755|0.000003|0.001531|0.000000|0.000000|0.000000|8|H|-0.005257|0.000030|0.002688|0.000000|-0.000154|0.000472|9|H|-0.005257|0.000030|0.002688|0.000000|0.000472|-0.000154|7|8|9|1|P|-0.000755|-0.005257|-0.005257|2|C|0.000003|0.000030|0.000030|3|C|0.001531|0.002688|0.002688|4|H|0.000000|0.000000|0.000000|5|H|0.000000|-0.000154|0.000472|6|H|0.000000|0.000472|-0.000154|7|H|0.005408|-0.000387|-0.000387|8|H|-0.000387|0.028036|-0.003113|9|H|-0.000387|-0.003113|0.028036|Mulliken|atomic|spin|densities:|1|1|P|1.094030|2|C|-0.097054|3|C|-0.097054|4|H|0.005412|5|H|0.022313|6|H|0.022313|7|H|0.005412|8|H|0.022313|9|H|0.022313|Sum|of|Mulliken|spin|densities=|1.00000|Electronic|spatial|extent|(au):|<R**2>=|271.1948|Charge=|0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|-0.3113|Tot=|0.3113|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-24.1358|YY=|-25.6054|ZZ=|-26.4575|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|1.2638|YY=|-0.2059|ZZ=|-1.0579|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|0.4637|XYY=|0.0000|XXY=|0.0000|XXZ=|0.1635|XZZ=|0.0000|YZZ=|0.0000|YYZ=|3.1923|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-34.6152|YYYY=|-217.4216|ZZZZ=|-99.1706|XXXY=|0.0000|XXXZ=|0.0000|YYYX=|0.0000|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-42.7108|XXZZ=|-20.3586|YYZZ=|-52.6422|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|0.0000|N-N=|1.047831586931D+02|E-N=-1.193681065842D+03|KE=|4.107269513079D+02 (A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1) (A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1) (A1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1) (A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1) GINC-CL001 CPYE 2011-05-26T00:00:00.000 1 PMe2_C2v 0 2 C1P=1.84245175 H1AC=1.08357122 H1BC=1.08490663 C1PX=131.58237199 H1ACP=110.52768947 H1BCP=111.82978245 H1BCPX=119.79286956 Version=AM64L-G03RevD.02 State=2-B1 HF=-415.2123777 S2=0.757207 S2-1=0. S2A=0.750033 RMSD=8.055e-09 RMSF=1.787e-05 Thermal=0. Dipole=0.1224765,0.,0. PG=C02V[C2(P1),SGV(C2H2),X(H4)] 1 1. 1 1. 2 90. 3 C1P 1 C1PX 2 0. 0 3 C1P 1 C1PX 2 180. 0 4 H1AC 3 H1ACP 1 0. 0 4 H1BC 3 H1BCP 1 H1BCPX 0 4 H1BC 3 H1BCP 1 -H1BCPX 0 5 H1AC 3 H1ACP 1 0. 0 5 H1BC 3 H1BCP 1 H1BCPX 0 5 H1BC 3 H1BCP 1 -H1BCPX 0 Gaussian 03 7 C2V[C2(P),SGV(C2H2),X(H4)] UHF STO-3G Freq #N Geom=AllCheck Guess=Read SCRF=Check GenChk UHF/STO-3G Freq 0 0 0 0 0 0 0 0 0 54.995160999999996 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:9nP2CCHHHHHH/rB:s1;s1;s2;s2;s2;s3;s3;s3;/rC:1,0,0;2.2228,0,1.3782;2.2228,0,-1.3782;1.716,0,2.3359;2.8649,-.874,1.3478;2.8649,.874,1.3478;1.716,0,-2.3359;2.8649,.874,-1.3478;2.8649,-.874,-1.3478; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk UHF/STO-3G Freq 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3 2/14=103,40=1/2 3/6=3,11=2,16=1,25=1,30=1,70=2,71=2/1,2,3 4/5=1,7=2/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 10/13=10/2 11/6=2,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1,46=1/3 99//99 PMe2_C2v Z-Matrix taken from the checkpoint file: PMe2_C2v.chk Charge = 0 Multiplicity = 2 X X,1,1. P,1,1.,2,90. C,3,C1P,1,C1PX,2,0.,0 C,3,C1P,1,C1PX,2,180.,0 H,4,H1AC,3,H1ACP,1,0.,0 H,4,H1BC,3,H1BCP,1,H1BCPX,0 H,4,H1BC,3,H1BCP,1,-H1BCPX,0 H,5,H1AC,3,H1ACP,1,0.,0 H,5,H1BC,3,H1BCP,1,H1BCPX,0 H,5,H1BC,3,H1BCP,1,-H1BCPX,0 Variables: C1P=1.84245175 H1AC=1.08357122 H1BC=1.08490663 C1PX=131.58237199 H1ACP=110.52768947 H1BCP=111.82978245 H1BCPX=119.79286956 Recover connectivity data from disk. Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.35313 0.57979 0.94531 1.30500 1.56003 1.82353 1.93551 Angle between quadratic step and forces= 38.28 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000057 0.000154 0.000070 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.089236e-08 Optimization completed. -- Stationary point found. 1 0.000000 1.842452 0.000000 1.842452 2.756316 0.000000 2.443131 1.083571 3.748456 0.000000 2.461346 1.084907 2.933766 1.749329 0.000000 2.461346 1.084907 2.933766 1.749329 1.747997 0.000000 2.443131 3.748456 1.083571 4.671740 3.956432 3.956432 0.000000 2.461346 2.933766 1.084907 3.956432 3.212759 2.695613 1.749329 0.000000 2.461346 2.933766 1.084907 3.956432 2.695613 3.212759 1.749329 1.747997 0.000000 C2H6P(2) C2V 4 C2V 4 0 0 0 0 0 0 0 0 0 54.995160999999996 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:9nP2CCHHHHHH/rB:s1;s1;s2;s2;s2;s3;s3;s3;/rC:0,0,.7141;0,1.3782,-.5087;0,-1.3782,-.5087;0,2.3359,-.0019;.874,1.3478,-1.1508;-.874,1.3478,-1.1508;0,-2.3359,-.0019;-.874,-1.3478,-1.1508;.874,-1.3478,-1.1508; 16.8630576 7.5447448 5.5661525 1 -415.212377651 0.7572 0.7572 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 15.929 0.000 25.808 0.000 0.000 17.535 11.719 0.000 18.772 0.000 0.000 15.408 1 2 3 4 5 6 7 8 9 P C C H H H H H H 31 13 13 1 1 1 1 1 1 0.17353 -0.03819 -0.03819 0.00202 0.01069 0.01069 0.00202 0.01069 0.01069 314.27978 -42.93187 -42.93187 9.02847 47.79051 47.79051 9.02847 47.79051 47.79051 112.14283 -15.31916 -15.31916 3.22158 17.05284 17.05284 3.22158 17.05284 17.05284 104.83245 -14.32053 -14.32053 3.01157 15.94120 15.94120 3.01157 15.94120 15.94120 1 2 3 4 5 6 7 8 9 3.117565 0.007159 0.007159 -0.002396 -0.010084 -0.010084 -0.002396 -0.010084 -0.010084 -1.481057 -0.004816 -0.004816 0.008068 0.003589 0.003589 0.008068 0.003589 0.003589 -1.636508 -0.002343 -0.002343 -0.005672 0.006495 0.006495 -0.005672 0.006495 0.006495 1 2 3 4 5 6 7 8 9 0.000000 0.000000 0.000000 0.000000 0.004268 -0.004268 0.000000 0.004268 -0.004268 0.000000 0.000000 0.000000 0.000000 0.002055 -0.002055 0.000000 -0.002055 0.002055 0.000000 0.012972 -0.012972 -0.011328 -0.010931 -0.010931 0.011328 0.010931 0.010931 PT38.900S 2011-05-26T14:07:24.000 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.6365 -1.4811 3.1176 -353.787 -320.18 673.967 -126.24 -114.248 240.488 -118.01 -106.801 224.811 1 P 31 0.0 0.7399 -0.6727 1.0 0.0 0.0 0.0 0.6727 0.7399 -0.0166 0.0072 0.0095 -2.229 0.961 1.268 -0.795 0.343 0.453 -0.743 0.32 0.423 2 C 13 0.0 0.7399 0.6727 1.0 0.0 0.0 0.0 -0.6727 0.7399 -0.0166 0.0072 0.0095 -2.229 0.961 1.268 -0.795 0.343 0.453 -0.743 0.32 0.423 3 C 13 0.0 0.4906 0.8714 1.0 0.0 0.0 0.0 0.8714 -0.4906 -0.0121 -0.0024 0.0144 -6.429 -1.278 7.708 -2.294 -0.456 2.75 -2.145 -0.426 2.571 4 H 1 0.8404 -0.4309 -0.3289 0.5397 0.6092 0.581 -0.05 -0.6658 0.7445 -0.0131 -0.0031 0.0161 -6.977 -1.63 8.607 -2.49 -0.582 3.071 -2.327 -0.544 2.871 5 H 1 0.8404 0.4309 0.3289 -0.5397 0.6092 0.581 0.05 -0.6658 0.7445 -0.0131 -0.0031 0.0161 -6.977 -1.63 8.607 -2.49 -0.582 3.071 -2.327 -0.544 2.871 6 H 1 0.0 -0.4906 0.8714 1.0 0.0 0.0 0.0 0.8714 0.4906 -0.0121 -0.0024 0.0144 -6.429 -1.278 7.708 -2.294 -0.456 2.75 -2.145 -0.426 2.571 7 H 1 0.8404 -0.4309 0.3289 0.5397 0.6092 -0.581 0.05 0.6658 0.7445 -0.0131 -0.0031 0.0161 -6.977 -1.63 8.607 -2.49 -0.582 3.071 -2.327 -0.544 2.871 8 H 1 -2.6948 -0.0040 -0.0021 0.0035 2.9307 7.0999 140.3207 174.5235 337.2268 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A2|B1|A1|A1|B2|B1|A2|B2|A1|B2|A1|B2|A2|A1|B1|A1|B2|A2|B1|B2|A1 140.3207 174.5234 337.2268 863.4496 899.0956 1024.7514 1027.9529 1045.9349 1185.1649 1685.2172 1702.1085 1845.2951 1849.0672 1849.1644 1852.7162 3547.3926 3547.5627 3724.6693 3725.3604 3739.7631 3741.0951 1.0313 1.1073 2.4791 3.9957 4.4400 1.1959 1.1684 1.1989 1.3844 1.2260 1.2223 1.0530 1.0540 1.0492 1.0531 1.0395 1.0393 1.1059 1.1054 1.1063 1.1069 0.0120 0.0199 0.1661 1.7552 2.1147 0.7399 0.7274 0.7727 1.1457 2.0514 2.0865 2.1125 2.1231 2.1137 2.1297 7.7073 7.7062 9.0397 9.0385 9.1158 9.1274 0.0000 0.0000 1.7114 4.0535 16.8223 0.0174 0.0000 1.9290 26.5697 3.2233 1.1818 1.4951 0.0000 0.9586 4.8951 0.3293 0.7447 0.0000 6.0524 2.5700 1.5567 0.0069 0.0230 0.9364 20.0710 11.9532 0.6528 2.0668 0.0694 7.4905 2.8351 2.0527 0.5151 34.3358 28.8404 0.4540 75.6879 1.0105 4.5107 45.3814 21.9161 52.6258 0.7500 0.7500 0.5997 0.1386 0.7500 0.7500 0.7500 0.7500 0.6239 0.7500 0.7486 0.7500 0.7500 0.7367 0.7500 0.0016 0.7500 0.7500 0.7500 0.7500 0.6908 0.8571 0.8571 0.7498 0.2435 0.8571 0.8571 0.8571 0.8571 0.7684 0.8571 0.8562 0.8571 0.8571 0.8484 0.8571 0.0032 0.8571 0.8571 0.8571 0.8571 0.8172 0.00 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.36 0.00 0.00 0.25 0.21 0.28 0.25 -0.21 -0.28 0.36 0.00 0.00 -0.25 -0.21 0.28 -0.25 0.21 -0.28 0.04 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.46 0.00 0.00 0.14 0.26 0.24 0.14 -0.26 -0.24 -0.46 0.00 0.00 0.14 0.26 -0.24 0.14 -0.26 0.24 0.00 0.00 0.12 0.00 -0.20 -0.10 0.00 0.20 -0.10 0.00 -0.06 -0.37 0.00 -0.38 -0.10 0.00 -0.38 -0.10 0.00 0.06 -0.37 0.00 0.38 -0.10 0.00 0.38 -0.10 0.00 0.00 0.18 0.00 0.25 -0.17 0.00 -0.25 -0.17 0.00 0.37 -0.38 -0.01 0.14 -0.19 0.01 0.14 -0.19 0.00 -0.37 -0.38 0.01 -0.14 -0.19 -0.01 -0.14 -0.19 0.00 0.22 0.00 0.00 -0.21 0.22 0.00 -0.21 -0.22 0.00 -0.16 0.10 0.00 -0.34 0.24 0.00 -0.34 0.24 0.00 -0.16 -0.10 0.00 -0.34 -0.24 0.00 -0.34 -0.24 0.03 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 0.20 0.00 0.00 0.14 -0.33 0.32 0.14 0.33 -0.32 0.20 0.00 0.00 0.14 -0.33 -0.32 0.14 0.33 0.32 0.00 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 -0.20 0.00 0.00 -0.13 0.33 -0.31 -0.13 -0.33 0.31 0.20 0.00 0.00 0.13 -0.33 -0.31 0.13 0.33 0.31 0.00 -0.03 0.00 0.00 0.07 0.05 0.00 0.07 -0.05 0.00 0.33 -0.44 -0.03 -0.30 0.03 0.03 -0.30 0.03 0.00 0.33 0.44 -0.03 -0.30 -0.03 0.03 -0.30 -0.03 0.00 0.00 0.06 0.00 -0.06 -0.09 0.00 0.06 -0.09 0.00 -0.32 0.40 0.04 0.33 -0.07 -0.04 0.33 -0.07 0.00 0.32 0.40 -0.04 -0.33 -0.07 0.04 -0.33 -0.07 0.00 0.00 0.00 0.00 0.07 -0.07 0.00 0.07 0.07 0.00 -0.16 0.37 0.16 -0.33 0.18 -0.16 -0.33 0.18 0.00 -0.16 -0.37 0.16 -0.33 -0.18 -0.16 -0.33 -0.18 0.00 0.00 0.00 0.00 -0.07 0.07 0.00 0.07 0.07 0.00 0.17 -0.37 -0.16 0.32 -0.18 0.16 0.32 -0.18 0.00 -0.17 -0.37 0.16 -0.32 -0.18 -0.16 -0.32 -0.18 0.00 0.00 0.00 0.00 0.03 0.03 0.00 0.03 -0.03 0.00 -0.08 0.24 -0.28 -0.16 -0.34 0.28 -0.16 -0.34 0.00 -0.08 -0.24 -0.28 -0.16 0.34 0.28 -0.16 0.34 0.00 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.52 0.00 0.00 -0.04 -0.32 -0.09 -0.04 0.32 0.09 0.52 0.00 0.00 0.04 0.32 -0.09 0.04 -0.32 0.09 0.00 0.00 0.00 0.00 0.03 0.03 0.00 -0.03 0.03 0.00 -0.09 0.25 -0.27 -0.16 -0.34 0.27 -0.16 -0.34 0.00 0.09 0.25 0.27 0.16 -0.34 -0.27 0.16 -0.34 0.00 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.52 0.00 0.00 0.04 0.32 0.09 0.04 -0.32 -0.09 0.52 0.00 0.00 0.04 0.32 -0.09 0.04 -0.32 0.09 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 -0.03 -0.03 0.00 -0.33 -0.18 -0.34 0.02 0.25 0.34 0.02 0.25 0.00 0.33 -0.18 0.34 -0.02 0.25 -0.34 -0.02 0.25 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 -0.03 -0.03 0.00 0.33 0.18 0.34 -0.02 -0.24 -0.34 -0.02 -0.24 0.00 0.33 -0.18 0.34 -0.02 0.24 -0.34 -0.02 0.24 0.00 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.40 -0.02 -0.30 0.40 0.02 0.30 0.00 0.00 0.00 -0.40 0.02 -0.30 -0.40 -0.02 0.30 0.00 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 -0.40 0.02 0.30 -0.40 -0.02 -0.30 0.00 0.00 0.00 -0.40 0.02 -0.30 -0.40 -0.02 0.30 0.00 0.00 0.00 0.00 -0.05 -0.05 0.00 -0.05 0.05 0.00 0.53 0.28 -0.22 0.01 0.15 0.22 0.01 0.15 0.00 0.53 -0.28 -0.22 0.01 -0.15 0.22 0.01 -0.15 0.00 0.00 0.00 0.00 -0.05 -0.05 0.00 0.05 -0.05 0.00 0.53 0.28 -0.22 0.01 0.15 0.22 0.01 0.15 0.00 -0.53 0.28 0.22 -0.01 0.15 -0.22 -0.01 0.15 15 6 6 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 15 6 6 1 1 1 1 1 1 30.97376 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 61.02071 107.02337 239.20507 324.23495 0.0 0.0 1.0 1.0 0.0 0.0 0.0 1.0 0.0 asymmetric 2 0.80930 0.36209 0.26713 16.86306 7.54474 5.56615 236309.3 201.89 251.10 485.19 1242.31 1293.60 1474.39 1478.99 1504.87 1705.19 2424.65 2448.95 2654.96 2660.39 2660.53 2665.64 5103.90 5104.15 5358.96 5359.96 5380.68 5382.59 0.090005 0.094716 0.095660 0.062923 -415.122372 -415.117662 -415.116718 -415.149455 59.435 13.805 68.902 0.000 0.000 1.377 0.889 2.981 38.246 0.889 2.981 22.255 57.658 7.843 7.023 1 0.615 1.913 2.800 2 0.627 1.874 2.386 3 0.718 1.601 1.225 0.114199e-28 -28.942338 -66.642197 0.286559e+13 12.457215 28.683797 0.186892e-40 -40.728410 -93.780630 1 0.144895e+01 0.161054 0.370842 2 0.115300e+01 0.061828 0.142364 3 0.551586e+00 -0.258387 -0.594958 0.468967e+01 0.671143 1.545363 1 0.203280e+01 0.308094 0.709413 2 0.175674e+01 0.244708 0.563461 3 0.124448e+01 0.094987 0.218716 0.200000e+01 0.301030 0.693147 0.187358e+08 7.272671 16.745944 0.163069e+05 4.212371 9.699342 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] (B2)|(A1)|(A1)|(B1)|(A2)|(B2)|(A1)|(B2)|Beta|Orbitals: (B1)|(B2)|(A1)|(A1)|(A2)|(B1)|(B2)|(A1)|(B2)|The|electronic|state|is|2-B1.|Alpha|occ.|eigenvalues|--|-78.88876|-10.99318|-10.99317|-7.21453|-5.05521|Alpha|occ.|eigenvalues|--|-5.03340|-5.03083|-0.95206|-0.87944|-0.68567|Alpha|occ.|eigenvalues|--|-0.54324|-0.53501|-0.50803|-0.50586|-0.38863|Alpha|occ.|eigenvalues|--|-0.30103|-0.24532|Alpha|virt.|eigenvalues|--|0.47963|0.53881|0.71253|0.72216|0.72612|Alpha|virt.|eigenvalues|--|0.75336|0.75564|0.78775|Beta|occ.|eigenvalues|--|-78.87883|-10.99581|-10.99581|-7.19918|-5.02474|Beta|occ.|eigenvalues|--|-5.02375|-5.00214|-0.93628|-0.88230|-0.61795|Beta|occ.|eigenvalues|--|-0.53394|-0.52752|-0.50616|-0.50171|-0.38739|Beta|occ.|eigenvalues|--|-0.27011|Beta|virt.|eigenvalues|--|0.25540|0.49939|0.56836|0.71334|0.72726|Beta|virt.|eigenvalues|--|0.72902|0.75247|0.75592|0.78849|Condensed|to|atoms|(all|electrons):|1|2|3|4|5|6|1|P|14.182343|0.266880|0.266880|-0.018426|-0.015948|-0.015948|2|C|0.266880|4.961835|-0.015236|0.380460|0.377530|0.377530|3|C|0.266880|-0.015236|4.961835|0.000623|-0.001391|-0.001391|4|H|-0.018426|0.380460|0.000623|0.629381|-0.021868|-0.021868|5|H|-0.015948|0.377530|-0.001391|-0.021868|0.631829|-0.021840|6|H|-0.015948|0.377530|-0.001391|-0.021868|-0.021840|0.631829|7|H|-0.018426|0.000623|0.380460|-0.000012|0.000006|0.000006|8|H|-0.015948|-0.001391|0.377530|0.000006|0.000032|0.000215|9|H|-0.015948|-0.001391|0.377530|0.000006|0.000215|0.000032|7|8|9|1|P|-0.018426|-0.015948|-0.015948|2|C|0.000623|-0.001391|-0.001391|3|C|0.380460|0.377530|0.377530|4|H|-0.000012|0.000006|0.000006|5|H|0.000006|0.000032|0.000215|6|H|0.000006|0.000215|0.000032|7|H|0.629381|-0.021868|-0.021868|8|H|-0.021868|0.631829|-0.021840|9|H|-0.021868|-0.021840|0.631829|Mulliken|atomic|charges:|1|1|P|0.384542|2|C|-0.346841|3|C|-0.346841|4|H|0.051699|5|H|0.051435|6|H|0.051435|7|H|0.051699|8|H|0.051435|9|H|0.051435|Sum|of|Mulliken|charges=|0.00000|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.384542|2|C|-0.192271|3|C|-0.192271|4|H|0.000000|5|H|0.000000|6|H|0.000000|7|H|0.000000|8|H|0.000000|9|H|0.000000|Sum|of|Mulliken|charges=|0.00000|Atomic-Atomic|Spin|Densities.|1|2|3|4|5|6|1|P|1.127864|-0.005647|-0.005647|-0.000755|-0.005257|-0.005257|2|C|-0.005647|-0.099008|0.000631|0.001531|0.002688|0.002688|3|C|-0.005647|0.000631|-0.099008|0.000003|0.000030|0.000030|4|H|-0.000755|0.001531|0.000003|0.005408|-0.000387|-0.000387|5|H|-0.005257|0.002688|0.000030|-0.000387|0.028036|-0.003113|6|H|-0.005257|0.002688|0.000030|-0.000387|-0.003113|0.028036|7|H|-0.000755|0.000003|0.001531|0.000000|0.000000|0.000000|8|H|-0.005257|0.000030|0.002688|0.000000|-0.000154|0.000472|9|H|-0.005257|0.000030|0.002688|0.000000|0.000472|-0.000154|7|8|9|1|P|-0.000755|-0.005257|-0.005257|2|C|0.000003|0.000030|0.000030|3|C|0.001531|0.002688|0.002688|4|H|0.000000|0.000000|0.000000|5|H|0.000000|-0.000154|0.000472|6|H|0.000000|0.000472|-0.000154|7|H|0.005408|-0.000387|-0.000387|8|H|-0.000387|0.028036|-0.003113|9|H|-0.000387|-0.003113|0.028036|Mulliken|atomic|spin|densities:|1|1|P|1.094030|2|C|-0.097054|3|C|-0.097054|4|H|0.005412|5|H|0.022313|6|H|0.022313|7|H|0.005412|8|H|0.022313|9|H|0.022313|Sum|of|Mulliken|spin|densities=|1.00000|APT|atomic|charges:|1|1|P|0.302918|2|C|-0.115608|3|C|-0.115608|4|H|0.001507|5|H|-0.018679|6|H|-0.018679|7|H|0.001507|8|H|-0.018679|9|H|-0.018679|Sum|of|APT|charges=|0.00000|APT|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.302918|2|C|-0.151459|3|C|-0.151459|4|H|0.000000|5|H|0.000000|6|H|0.000000|7|H|0.000000|8|H|0.000000|9|H|0.000000|Sum|of|APT|charges=|0.00000|Electronic|spatial|extent|(au):|<R**2>=|271.1948|Charge=|0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|-0.3113|Tot=|0.3113|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-24.1358|YY=|-25.6054|ZZ=|-26.4575|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|1.2638|YY=|-0.2059|ZZ=|-1.0579|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|0.4637|XYY=|0.0000|XXY=|0.0000|XXZ=|0.1635|XZZ=|0.0000|YZZ=|0.0000|YYZ=|3.1923|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-34.6152|YYYY=|-217.4216|ZZZZ=|-99.1706|XXXY=|0.0000|XXXZ=|0.0000|YYYX=|0.0000|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-42.7108|XXZZ=|-20.3586|YYZZ=|-52.6422|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|0.0000|N-N=|1.047831586931D+02|E-N=-1.193681065841D+03|KE=|4.107269513076D+02 (A1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1) (A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1) GINC-CL001 CPYE 2011-05-26T00:00:00.000 1 PMe2_C2v 0 2 C1P=1.84245175 H1AC=1.08357122 H1BC=1.08490663 C1PX=131.58237199 H1ACP=110.52768947 H1BCP=111.82978245 H1BCPX=119.79286956 Version=AM64L-G03RevD.02 State=2-B1 HF=-415.2123777 S2=0.757207 S2-1=0. S2A=0.750033 RMSD=9.958e-10 RMSF=1.787e-05 ZeroPoint=0.0900055 Thermal=0.0947159 Dipole=0.1224765,0.,0. DipoleDeriv=0.5174458,0.,0.,0.,-0.0452817,0.,0.,0.,0.4365913,-0.2646208,0.,-0.111935,0.,0.0340441,0.,0.0437991,0.,-0.1162466,-0.2646207,0.,0.1119348,0.,0.034044,-0.0000002,-0.043799,0.,-0.1162465,0.0304256,0.,-0.0171832,0.,0.0375416,0.,0.0515449,0.,-0.0634453,-0.0122639,0.0315639,-0.0361956,0.0326582,-0.0244724,-0.0211408,-0.0344986,-0.022449,-0.0193019,-0.0122639,-0.0315639,-0.0361956,-0.0326582,-0.0244724,0.0211408,-0.0344986,0.022449,-0.0193019,0.0304256,0.,0.0171833,0.,0.0375417,0.,-0.0515449,0.,-0.0634453,-0.0122639,-0.0315639,0.0361956,-0.0326582,-0.0244724,-0.0211407,0.0344985,-0.022449,-0.0193018,-0.0122639,0.0315639,0.0361956,0.0326582,-0.0244724,0.0211409,0.0344986,0.022449,-0.019302 Polar=17.5350915,0.,15.9287535,-0.0000005,-0.0000006,25.8082004 PolarDeriv=-11.0218585,-0.0000004,0.235085,-0.0000005,0.0000005,-6.5133606,0.0000002,-0.9635026,-0.0000007,0.0000006,-0.0000021,-0.0000015,0.0000001,0.,-0.0000001,-7.4003437,-0.0000009,-0.0000027,1.1021688,0.,-1.443148,1.7442333,-0.0000009,4.6900976,-0.0000006,-2.9910458,0.0000002,0.0000005,-1.328067,0.0000025,1.1954809,0.,0.4974808,3.5941464,0.0000004,1.2318872,1.1021663,0.0000001,-1.443148,-1.7442354,-0.0000012,4.6900999,0.0000007,-2.9910447,-0.0000006,-0.0000007,1.3280655,-0.0000006,-1.1954823,-0.0000004,-0.4974797,3.594147,0.0000012,-1.2318828,-1.8440134,0.,0.3216108,1.8467032,0.0000002,-0.8602172,0.,-0.4536938,0.0000005,0.,2.2857285,-0.0000007,-0.0567804,0.,0.1247507,-1.7164809,0.,6.5771582,3.1263855,-1.6676492,0.5019972,0.7554237,-0.3846084,-0.286602,-0.5222035,1.9632451,-3.3678003,-0.4669772,0.7771555,-0.5379496,0.0604575,0.030228,0.065133,0.9112532,-1.7104133,0.742565,3.1263869,1.667649,0.5019975,0.7554226,0.384609,-0.286602,0.5222034,1.9632455,3.3678001,0.4669771,0.7771546,0.5379485,0.0604574,-0.030228,0.0651332,0.9112536,1.7104132,0.742563,-1.8440164,0.0000006,0.3216107,-1.846698,0.0000002,-0.8602176,0.,-0.4536957,0.0000011,0.0000002,-2.2857233,0.0000006,0.056781,-0.0000001,-0.1247507,-1.7164828,0.,-6.577157,3.1263886,1.6676497,0.5019976,-0.7554236,-0.3846076,-0.2866029,0.5222014,1.9632457,3.3678003,-0.4669768,-0.7771561,0.53795,-0.0604563,0.0302281,-0.0651336,0.9112532,1.7104128,-0.7425638,3.1263897,-1.66765,0.5019974,-0.7554246,0.3846086,-0.2866004,-0.5222015,1.963246,-3.3678006,0.4669775,-0.777156,-0.5379506,-0.0604571,-0.0302276,-0.0651339,0.9112547,-1.7104142,-0.7425656 HyperPolar=6.1731356,0.0000014,29.6130339,-0.0000017,0.0000196,-0.000003,-0.0000027,-4.4852831,-0.0000003,0.0000655 PG=C02V [C2(P1),SGV(C2H2),X(H4)] NImag=0 1 1. 1 1. 2 90. 3 C1P 1 C1PX 2 0. 0 3 C1P 1 C1PX 2 180. 0 4 H1AC 3 H1ACP 1 0. 0 4 H1BC 3 H1BCP 1 H1BCPX 0 4 H1BC 3 H1BCP 1 -H1BCPX 0 5 H1AC 3 H1ACP 1 0. 0 5 H1BC 3 H1BCP 1 H1BCPX 0 5 H1BC 3 H1BCP 1 -H1BCPX 0 Gaussian 03 26-May-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 UHF 3-21G FOpt #N uhf/3-21g FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 54.995160999999996 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:9nP2CCHHHHHH/rB:s1;s1;s2;s2;s2;s3;s3;s3;/rC:0,0,.7141;0,1.3782,-.5087;0,-1.3782,-.5087;0,2.3359,-.0019;.874,1.3478,-1.1508;-.874,1.3478,-1.1508;0,-2.3359,-.0019;-.874,-1.3478,-1.1508;.874,-1.3478,-1.1508; mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PMe2_C2v.chk #N uhf/3-21g FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 1/10=3,18=40,29=7,38=1/1,3 2/14=103,29=3,40=1/2 3/5=5,11=2,16=1,25=1,30=1/1,2,3 4/5=1,7=2/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99//99 2/29=3/2 3/5=5,11=2,16=1,25=1,30=1/1,2,3 4/5=5,7=2,16=3/1 5/5=2,38=5/2 7//1,2,3,16 1/18=40/3(-5) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 20 100 Berny optimization. local minimum Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.32067 0.37409 0.94426 1.30270 1.55498 1.81722 1.93562 0.00000000e+00 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000098 0.000145 0.000078 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.900240e-08 Optimization completed. -- Stationary point found. 1 16.8630576 7.5447448 5.5661525 0 0 0 0 0 0 0 0 0 54.995160999999996 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:9nP2CCHHHHHH/rB:s1;s1;s2;s2;s2;s3;s3;s3;/rC:0,0,.7273;0,1.4408,-.5258;0,-1.4408,-.5258;0,2.3795,.011;.8812,1.392,-1.1554;-.8812,1.392,-1.1554;0,-2.3795,.011;-.8812,-1.392,-1.1554;.8812,-1.392,-1.1554; 16.2639355 7.0021344 5.2107790 -79.37761 -11.16470 -11.16450 -7.44755 -5.34202 -5.32973 -5.32738 -1.02006 -0.94284 -0.74601 -0.59694 -0.58876 -0.55980 -0.55696 -0.45943 -0.38212 -0.32759 0.20451 0.25186 0.29294 0.31025 0.31620 0.34762 0.35800 0.36873 0.63392 0.64029 0.68873 0.69432 0.83882 0.94465 0.97749 1.04833 1.07712 1.20489 1.31099 1.33652 1.33864 1.36157 1.36852 1.43635 1.95870 2.04989 -79.37005 -11.16656 -11.16636 -7.43837 -5.32408 -5.32279 -5.30866 -1.00465 -0.94366 -0.68851 -0.58724 -0.57750 -0.55642 -0.54934 -0.45739 -0.35630 0.06982 0.21706 0.26393 0.29968 0.32144 0.32907 0.35342 0.35783 0.37017 0.66625 0.70364 0.70803 0.72273 0.83969 0.95284 0.98851 1.04560 1.07530 1.20535 1.31446 1.33841 1.33913 1.36751 1.37281 1.43937 1.96228 2.04979 2-B1. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 P C C H H H H H H 0.671822 -1.029962 -1.029962 0.233495 0.230278 0.230278 0.233495 0.230278 0.230278 0.00000 0.0000 0.0000 -1.5372 1.5372 -27.7949 -27.1240 -30.8532 0.0000 0.0000 0.0000 0.7958 1.4667 -2.2625 0.0000 0.0000 0.0000 0.0000 0.0000 -6.8750 0.0000 0.0000 -3.1678 0.0000 0.0000 2.5137 0.0000 -46.3337 -230.7729 -126.7840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -47.7903 -26.2441 -60.1712 0.0000 0.0000 0.0000 0.7584 1 2 3 4 5 6 7 8 9 P C C H H H H H H 31 13 13 1 1 1 1 1 1 0.17044 -0.02928 -0.02928 0.00121 0.01221 0.01221 0.00121 0.01221 0.01221 308.68135 -32.91343 -32.91343 5.41796 54.59076 54.59076 5.41796 54.59076 54.59076 110.14518 -11.74433 -11.74433 1.93326 19.47934 19.47934 1.93326 19.47934 19.47934 102.96502 -10.97874 -10.97874 1.80724 18.20952 18.20952 1.80724 18.20952 18.20952 1 2 3 4 5 6 7 8 9 2.444963 0.015121 0.015121 -0.002194 -0.007348 -0.007348 -0.002194 -0.007348 -0.007348 -1.155962 -0.007844 -0.007844 0.007279 0.001513 0.001513 0.007279 0.001513 0.001513 -1.289001 -0.007277 -0.007277 -0.005085 0.005835 0.005835 -0.005085 0.005835 0.005835 1 2 3 4 5 6 7 8 9 0.000000 0.000000 0.000000 0.000000 0.003054 -0.003054 0.000000 0.003054 -0.003054 0.000000 0.000000 0.000000 0.000000 -0.000121 0.000121 0.000000 0.000121 -0.000121 0.000000 0.009066 -0.009066 -0.008497 -0.009032 -0.009032 0.008497 0.009032 0.009032 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.289 -1.156 2.445 -278.661 -249.9 528.561 -99.433 -89.171 188.604 -92.951 -83.358 176.309 1 P 31 0.0 0.7181 -0.696 0.0 0.696 0.7181 1.0 0.0 0.0 -0.0166 0.0015 0.0151 -2.232 0.203 2.029 -0.796 0.072 0.724 -0.744 0.068 0.677 2 C 13 0.0 0.7181 0.696 0.0 -0.696 0.7181 1.0 0.0 0.0 -0.0166 0.0015 0.0151 -2.232 0.203 2.029 -0.796 0.072 0.724 -0.744 0.068 0.677 3 C 13 0.0 0.4537 0.8912 1.0 0.0 0.0 0.0 0.8912 -0.4537 -0.0094 -0.0022 0.0116 -5.021 -1.171 6.192 -1.792 -0.418 2.209 -1.675 -0.39 2.065 4 H 1 0.8286 -0.4818 -0.285 0.5512 0.6133 0.5658 -0.0978 -0.6259 0.7738 -0.0091 -0.0041 0.0132 -4.846 -2.174 7.02 -1.729 -0.776 2.505 -1.616 -0.725 2.341 5 H 1 0.8286 0.4818 0.285 -0.5512 0.6133 0.5658 0.0978 -0.6259 0.7738 -0.0091 -0.0041 0.0132 -4.846 -2.174 7.02 -1.729 -0.776 2.505 -1.616 -0.725 2.341 6 H 1 0.0 -0.4537 0.8912 1.0 0.0 0.0 0.0 0.8912 0.4537 -0.0094 -0.0022 0.0116 -5.021 -1.171 6.192 -1.792 -0.418 2.209 -1.675 -0.39 2.065 7 H 1 0.8286 -0.4818 0.285 0.5512 0.6133 -0.5658 0.0978 0.6259 0.7738 -0.0091 -0.0041 0.0132 -4.846 -2.174 7.02 -1.729 -0.776 2.505 -1.616 -0.725 2.341 8 H 1 1 2 3 4 5 6 7 8 9 15 6 6 1 1 1 1 1 1 -0.026201604 0.000000000 0.000000000 0.014462719 0.000000000 0.025149684 0.014462719 0.000000000 -0.025149684 -0.000626058 0.000000000 -0.000772156 -0.000367930 -0.001129169 -0.001801778 -0.000367930 0.001129169 -0.001801778 -0.000626058 0.000000000 0.000772156 -0.000367930 0.001129169 0.001801778 -0.000367930 -0.001129169 0.001801778 0.026201604 0.009409375 0.7587 0.7591 9 -417.782373462 0.7591 0.7591 1 2 3 4 5 6 7 8 9 P C C H H H H H H 31 13 13 1 1 1 1 1 1 0.16251 -0.03036 -0.03036 0.00137 0.01039 0.01039 0.00137 0.01039 0.01039 294.31295 -34.13338 -34.13338 6.11168 46.43039 46.43039 6.11168 46.43039 46.43039 105.01817 -12.17964 -12.17964 2.18080 16.56752 16.56752 2.18080 16.56752 16.56752 98.17223 -11.38567 -11.38567 2.03864 15.48751 15.48751 2.03864 15.48751 15.48751 1 2 3 4 5 6 7 8 9 2.421636 0.021072 0.021072 -0.001662 -0.007495 -0.007495 -0.001662 -0.007495 -0.007495 -1.147215 -0.012406 -0.012406 0.007134 0.001586 0.001586 0.007134 0.001586 0.001586 -1.274420 -0.008665 -0.008665 -0.005472 0.005909 0.005909 -0.005472 0.005909 0.005909 1 2 3 4 5 6 7 8 9 0.000000 0.000000 0.000000 0.000000 0.003321 -0.003321 0.000000 0.003321 -0.003321 0.000000 0.000000 0.000000 0.000000 0.000047 -0.000047 0.000000 -0.000047 0.000047 0.000000 0.016037 -0.016037 -0.008773 -0.009015 -0.009015 0.008773 0.009015 0.009015 PT93.100S 2011-05-26T14:09:32.000 1 2 3 4 5 6 7 8 9 P C C H H H H H H 1.116689 -0.124841 -0.124841 0.004882 0.030807 0.030807 0.004882 0.030807 0.030807 1.00000 -79.38414 -11.16950 -11.16938 -7.45152 -5.34614 -5.33354 -5.33132 -1.00388 -0.93922 -0.74335 -0.59241 -0.58613 -0.56099 -0.55975 -0.44780 -0.37728 -0.33286 0.19578 0.24276 0.28488 0.30847 0.31886 0.35058 0.35240 0.36572 0.63820 0.63916 0.69013 0.69440 0.83536 0.94023 0.97674 1.04090 1.06795 1.17790 1.31452 1.33204 1.34294 1.36011 1.37152 1.41835 1.95742 2.00307 -79.37646 -11.17145 -11.17133 -7.44223 -5.32754 -5.32636 -5.31268 -0.99053 -0.94105 -0.67991 -0.58511 -0.57585 -0.55881 -0.55335 -0.44585 -0.35383 0.06819 0.20874 0.26027 0.29974 0.30957 0.32251 0.35265 0.35501 0.36605 0.66537 0.70494 0.71646 0.72193 0.83602 0.94801 0.98662 1.03651 1.06469 1.17823 1.31739 1.33337 1.34484 1.36457 1.37502 1.42017 1.96103 2.00253 2-B1. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 P C C H H H H H H 0.600710 -0.986836 -0.986836 0.232082 0.227200 0.227200 0.232082 0.227200 0.227200 0.00000 1 2 3 4 5 6 7 8 9 P C C H H H H H H 1.137842 -0.125339 -0.125339 0.005379 0.025519 0.025519 0.005379 0.025519 0.025519 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.2744 -1.1472 2.4216 -275.509 -248.009 523.518 -98.308 -88.496 186.804 -91.9 -82.727 174.627 1 P 31 0.0 0.7469 -0.6649 0.0 0.6649 0.7469 1.0 0.0 0.0 -0.0267 0.0056 0.0211 -3.58 0.753 2.828 -1.278 0.269 1.009 -1.194 0.251 0.943 2 C 13 0.0 0.7469 0.6649 0.0 -0.6649 0.7469 1.0 0.0 0.0 -0.0267 0.0056 0.0211 -3.58 0.753 2.828 -1.278 0.269 1.009 -1.194 0.251 0.943 3 C 13 0.0 0.4563 0.8898 1.0 0.0 0.0 0.0 0.8898 -0.4563 -0.01 -0.0017 0.0116 -5.32 -0.887 6.207 -1.898 -0.316 2.215 -1.775 -0.296 2.07 4 H 1 0.8278 -0.4827 -0.2859 0.5523 0.6114 0.5667 -0.0988 -0.627 0.7727 -0.0094 -0.0038 0.0132 -5.041 -2.012 7.053 -1.799 -0.718 2.517 -1.682 -0.671 2.353 5 H 1 0.8278 0.4827 0.2859 -0.5523 0.6114 0.5667 0.0988 -0.627 0.7727 -0.0094 -0.0038 0.0132 -5.041 -2.012 7.053 -1.799 -0.718 2.517 -1.682 -0.671 2.353 6 H 1 0.0 -0.4563 0.8898 1.0 0.0 0.0 0.0 0.8898 0.4563 -0.01 -0.0017 0.0116 -5.32 -0.887 6.207 -1.898 -0.316 2.215 -1.775 -0.296 2.07 7 H 1 0.8278 -0.4827 0.2859 0.5523 0.6114 -0.5667 0.0988 0.627 0.7727 -0.0094 -0.0038 0.0132 -5.041 -2.012 7.053 -1.799 -0.718 2.517 -1.682 -0.671 2.353 8 H 1 0.0000 0.0000 -1.4573 1.4573 -27.8375 -27.2626 -30.9287 0.0000 0.0000 0.0000 0.8388 1.4137 -2.2524 0.0000 0.0000 0.0000 0.0000 0.0000 -6.7321 0.0000 0.0000 -3.1676 0.0000 0.0000 2.8922 0.0000 -46.5476 -247.4661 -130.1219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -50.4780 -26.7012 -63.7989 0.0000 0.0000 0.0000 (B2)|(A1)|(A1)|(A1)|(B1)|(A2)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(B2)|(B1)|(B2)|(A1)|(A1)|(A2)|(B2)|(A1)|(B2)|Beta|Orbitals: (B1)|(B2)|(A1)|(A1)|(B1)|(A1)|(A2)|(B2)|(B2)|(A1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B1)|(A1)|(B2)|(B2)|(B1)|(B2)|(A1)|(A1)|(A2)|(B2)|(A1)|(B2) (B2)|(A1)|(A1)|(A1)|(B1)|(A2)|(B2)|(B2)|(A1)|(B1)|(B2)|(A1)|(A1)|(A2)|(B1)|(A1)|(B2)|(B2)|(B1)|(A1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B2)|Beta|Orbitals: (B1)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B1)|(A1)|(B2)|(B2)|(B1)|(A1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B2) (A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1) (A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1) (A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1) (A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1) GINC-CL001 CPYE 2011-05-26T00:00:00.000 1 PMe2_C2v 0 2 C1P=1.90942162 H1AC=1.08130993 H1BC=1.08418394 C1PX=131.01286318 H1ACP=109.22768653 H1BCP=110.31609437 H1BCPX=119.9182716 Version=AM64L-G03RevD.02 State=2-B1 HF=-417.7823735 S2=0.75912 S2-1=0. S2A=0.750054 RMSD=6.244e-09 RMSF=3.014e-05 Thermal=0. Dipole=0.5733484,0.,0. PG=C02V [C2(P1),SGV(C2H2),X(H4)] 1 1. 1 1. 2 90. 3 C1P 1 C1PX 2 0. 0 3 C1P 1 C1PX 2 180. 0 4 H1AC 3 H1ACP 1 0. 0 4 H1BC 3 H1BCP 1 H1BCPX 0 4 H1BC 3 H1BCP 1 -H1BCPX 0 5 H1AC 3 H1ACP 1 0. 0 5 H1BC 3 H1BCP 1 H1BCPX 0 5 H1BC 3 H1BCP 1 -H1BCPX 0 Gaussian 03 7 C2V[C2(P),SGV(C2H2),X(H4)] UHF 3-21G Freq #N Geom=AllCheck Guess=Read SCRF=Check GenChk UHF/3-21G Freq 0 0 0 0 0 0 0 0 0 54.995160999999996 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:9nP2CCHHHHHH/rB:s1;s1;s2;s2;s2;s3;s3;s3;/rC:1,0,0;2.253,0,1.4408;2.253,0,-1.4408;1.7163,0,2.3795;2.8827,-.8812,1.392;2.8827,.8812,1.392;1.7163,0,-2.3795;2.8827,.8812,-1.392;2.8827,-.8812,-1.392; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk UHF/3-21G Freq 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3 2/14=103,40=1/2 3/5=5,11=2,16=1,25=1,30=1,70=2,71=2/1,2,3 4/5=1,7=2/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 10/13=10/2 11/6=2,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1,46=1/3 99//99 PMe2_C2v Z-Matrix taken from the checkpoint file: PMe2_C2v.chk Charge = 0 Multiplicity = 2 X X,1,1. P,1,1.,2,90. C,3,C1P,1,C1PX,2,0.,0 C,3,C1P,1,C1PX,2,180.,0 H,4,H1AC,3,H1ACP,1,0.,0 H,4,H1BC,3,H1BCP,1,H1BCPX,0 H,4,H1BC,3,H1BCP,1,-H1BCPX,0 H,5,H1AC,3,H1ACP,1,0.,0 H,5,H1BC,3,H1BCP,1,H1BCPX,0 H,5,H1BC,3,H1BCP,1,-H1BCPX,0 Variables: C1P=1.90942162 H1AC=1.08130993 H1BC=1.08418394 C1PX=131.01286318 H1ACP=109.22768653 H1BCP=110.31609437 H1BCPX=119.9182716 Recover connectivity data from disk. Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.27624 0.32069 0.73900 1.05225 1.11952 1.41403 1.58619 Angle between quadratic step and forces= 19.99 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000098 0.000174 0.000087 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.793444e-08 Optimization completed. -- Stationary point found. 1 0.000000 1.909422 0.000000 1.909422 2.881555 0.000000 2.484957 1.081310 3.857777 0.000000 2.501772 1.084184 3.032804 1.764117 0.000000 2.501772 1.084184 3.032804 1.764117 1.762491 0.000000 2.484957 3.857777 1.081310 4.758962 4.044921 4.044921 0.000000 2.501772 3.032804 1.084184 4.044921 3.295058 2.784068 1.764117 0.000000 2.501772 3.032804 1.084184 4.044921 2.784068 3.295058 1.764117 1.762491 0.000000 C2H6P(2) C2V 4 C2V 4 0 0 0 0 0 0 0 0 0 54.995160999999996 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:9nP2CCHHHHHH/rB:s1;s1;s2;s2;s2;s3;s3;s3;/rC:0,0,.7273;0,1.4408,-.5258;0,-1.4408,-.5258;0,2.3795,.011;.8812,1.392,-1.1554;-.8812,1.392,-1.1554;0,-2.3795,.011;-.8812,-1.392,-1.1554;.8812,-1.392,-1.1554; 16.2639355 7.0021344 5.2107790 1 -417.782373462 0.7591 0.7591 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 31.796 0.000 48.807 0.000 0.000 38.415 25.632 0.000 37.254 0.000 0.000 31.865 1 2 3 4 5 6 7 8 9 P C C H H H H H H 31 13 13 1 1 1 1 1 1 0.16251 -0.03036 -0.03036 0.00137 0.01039 0.01039 0.00137 0.01039 0.01039 294.31293 -34.13341 -34.13341 6.11169 46.43040 46.43040 6.11169 46.43040 46.43040 105.01817 -12.17965 -12.17965 2.18080 16.56752 16.56752 2.18080 16.56752 16.56752 98.17223 -11.38568 -11.38568 2.03864 15.48752 15.48752 2.03864 15.48752 15.48752 1 2 3 4 5 6 7 8 9 2.421636 0.021072 0.021072 -0.001662 -0.007495 -0.007495 -0.001662 -0.007495 -0.007495 -1.147215 -0.012406 -0.012406 0.007134 0.001586 0.001586 0.007134 0.001586 0.001586 -1.274420 -0.008665 -0.008665 -0.005472 0.005909 0.005909 -0.005472 0.005909 0.005909 1 2 3 4 5 6 7 8 9 0.000000 0.000000 0.000000 0.000000 0.003321 -0.003321 0.000000 0.003321 -0.003321 0.000000 0.000000 0.000000 0.000000 0.000047 -0.000047 0.000000 -0.000047 0.000047 0.000000 0.016037 -0.016037 -0.008773 -0.009015 -0.009015 0.008773 0.009015 0.009015 PT40.500S 2011-05-26T14:10:28.000 -79.38414 -11.16950 -11.16938 -7.45152 -5.34614 -5.33354 -5.33132 -1.00388 -0.93922 -0.74335 -0.59241 -0.58613 -0.56099 -0.55975 -0.44780 -0.37728 -0.33286 0.19578 0.24276 0.28488 0.30847 0.31886 0.35058 0.35240 0.36572 0.63820 0.63916 0.69013 0.69440 0.83536 0.94023 0.97674 1.04090 1.06795 1.17790 1.31452 1.33204 1.34294 1.36011 1.37152 1.41835 1.95742 2.00307 -79.37646 -11.17145 -11.17133 -7.44223 -5.32754 -5.32636 -5.31268 -0.99053 -0.94105 -0.67991 -0.58511 -0.57585 -0.55881 -0.55335 -0.44585 -0.35383 0.06819 0.20874 0.26027 0.29974 0.30957 0.32251 0.35265 0.35501 0.36605 0.66537 0.70494 0.71646 0.72193 0.83602 0.94801 0.98662 1.03651 1.06469 1.17823 1.31739 1.33337 1.34484 1.36457 1.37502 1.42017 1.96103 2.00253 2-B1. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 P C C H H H H H H 0.600710 -0.986836 -0.986836 0.232082 0.227200 0.227200 0.232082 0.227200 0.227200 0.00000 1 2 3 4 5 6 7 8 9 P C C H H H H H H 1.137842 -0.125339 -0.125339 0.005379 0.025519 0.025519 0.005379 0.025519 0.025519 1.00000 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.2744 -1.1472 2.4216 -275.509 -248.009 523.518 -98.308 -88.496 186.804 -91.9 -82.727 174.627 1 P 31 0.0 0.7469 -0.6649 0.0 0.6649 0.7469 1.0 0.0 0.0 -0.0267 0.0056 0.0211 -3.58 0.753 2.828 -1.278 0.269 1.009 -1.194 0.251 0.943 2 C 13 0.0 0.7469 0.6649 0.0 -0.6649 0.7469 1.0 0.0 0.0 -0.0267 0.0056 0.0211 -3.58 0.753 2.828 -1.278 0.269 1.009 -1.194 0.251 0.943 3 C 13 0.0 0.4563 0.8898 1.0 0.0 0.0 0.0 0.8898 -0.4563 -0.01 -0.0017 0.0116 -5.32 -0.887 6.207 -1.898 -0.316 2.215 -1.775 -0.296 2.07 4 H 1 0.8278 -0.4827 -0.2859 0.5523 0.6114 0.5667 -0.0988 -0.627 0.7727 -0.0094 -0.0038 0.0132 -5.041 -2.012 7.053 -1.799 -0.718 2.517 -1.682 -0.671 2.353 5 H 1 0.8278 0.4827 0.2859 -0.5523 0.6114 0.5667 0.0988 -0.627 0.7727 -0.0094 -0.0038 0.0132 -5.041 -2.012 7.053 -1.799 -0.718 2.517 -1.682 -0.671 2.353 6 H 1 0.0 -0.4563 0.8898 1.0 0.0 0.0 0.0 0.8898 0.4563 -0.01 -0.0017 0.0116 -5.32 -0.887 6.207 -1.898 -0.316 2.215 -1.775 -0.296 2.07 7 H 1 0.8278 -0.4827 0.2859 0.5523 0.6114 -0.5667 0.0988 0.627 0.7727 -0.0094 -0.0038 0.0132 -5.041 -2.012 7.053 -1.799 -0.718 2.517 -1.682 -0.671 2.353 8 H 1 -0.0060 -0.0031 -0.0028 3.7721 6.0540 8.3410 134.0367 162.9582 265.2701 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A2|B1|A1|A1|B2|B1|A2|B2|A1|B2|A1|B2|A2|A1|B1|B2|A1|A2|B1|A1|B2 134.0360 162.9558 265.2701 658.7143 693.1430 922.9874 927.6165 937.8357 1084.3935 1469.6739 1489.2215 1628.1886 1634.2644 1640.4444 1647.5600 3195.9177 3196.7408 3265.6386 3267.7258 3294.4862 3294.6138 1.0289 1.1072 2.5679 5.3152 5.9106 1.1883 1.1585 1.1759 1.3383 1.1721 1.1666 1.0561 1.0586 1.0495 1.0551 1.0319 1.0313 1.1017 1.1009 1.1012 1.1005 0.0109 0.0173 0.1065 1.3588 1.6731 0.5964 0.5873 0.6094 0.9272 1.4916 1.5243 1.6495 1.6658 1.6640 1.6874 6.2098 6.2092 6.9223 6.9261 7.0417 7.0381 0.0000 0.0262 0.6091 3.2717 11.5817 0.3903 0.0000 2.1627 38.1856 1.7787 5.4235 14.4160 0.0000 5.3999 31.7604 17.0486 18.5468 0.0000 25.5781 5.1854 11.7922 0.0244 0.0005 2.8877 43.2424 26.2842 0.6405 4.4170 0.1826 9.5039 0.0005 0.7900 0.2938 46.0012 39.8453 0.0571 0.0948 178.2117 8.6663 106.7421 117.7652 50.9720 0.7500 0.7500 0.7190 0.1410 0.7500 0.7500 0.7500 0.7500 0.7129 0.7500 0.1269 0.7500 0.7500 0.7160 0.7500 0.7500 0.0045 0.7500 0.7500 0.6546 0.7500 0.8571 0.8571 0.8365 0.2471 0.8571 0.8571 0.8571 0.8571 0.8324 0.8571 0.2252 0.8571 0.8571 0.8345 0.8571 0.8571 0.0090 0.8571 0.8571 0.7912 0.8571 0.00 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.36 0.00 0.00 0.25 0.21 0.28 0.25 -0.21 -0.28 0.36 0.00 0.00 -0.25 -0.21 0.28 -0.25 0.21 -0.28 0.04 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.46 0.00 0.00 0.14 0.26 0.24 0.14 -0.26 -0.24 -0.46 0.00 0.00 0.14 0.26 -0.24 0.14 -0.26 0.24 0.00 0.00 0.12 0.00 -0.20 -0.11 0.00 0.20 -0.11 0.00 -0.05 -0.37 0.00 -0.38 -0.10 0.00 -0.38 -0.10 0.00 0.05 -0.37 0.00 0.38 -0.10 0.00 0.38 -0.10 0.00 0.00 0.22 0.00 0.29 -0.22 0.00 -0.29 -0.22 0.00 0.35 -0.32 0.01 0.15 -0.19 -0.01 0.15 -0.19 0.00 -0.35 -0.32 -0.01 -0.15 -0.19 0.01 -0.15 -0.19 0.00 0.26 0.00 0.00 -0.26 0.25 0.00 -0.26 -0.25 0.00 -0.18 0.10 -0.02 -0.31 0.23 0.02 -0.31 0.23 0.00 -0.18 -0.10 -0.02 -0.31 -0.23 0.02 -0.31 -0.23 0.03 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 0.20 0.00 0.00 0.14 -0.33 0.32 0.14 0.33 -0.32 0.20 0.00 0.00 0.14 -0.33 -0.32 0.14 0.33 0.32 0.00 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 0.20 0.00 0.00 0.13 -0.34 0.31 0.13 0.34 -0.31 -0.20 0.00 0.00 -0.13 0.34 0.31 -0.13 -0.34 -0.31 0.00 -0.03 0.00 0.00 0.06 0.06 0.00 0.06 -0.06 0.00 0.33 -0.43 -0.03 -0.31 0.04 0.03 -0.31 0.04 0.00 0.33 0.43 -0.03 -0.31 -0.04 0.03 -0.31 -0.04 0.00 0.00 0.05 0.00 -0.07 -0.09 0.00 0.07 -0.09 0.00 -0.34 0.41 0.04 0.31 -0.05 -0.04 0.31 -0.05 0.00 0.34 0.41 -0.04 -0.31 -0.05 0.04 -0.31 -0.05 0.00 0.01 0.00 0.00 0.06 -0.06 0.00 0.06 0.06 0.00 -0.19 0.36 0.13 -0.33 0.20 -0.13 -0.33 0.20 0.00 -0.19 -0.36 0.13 -0.33 -0.20 -0.13 -0.33 -0.20 0.00 0.00 0.00 0.00 -0.06 0.06 0.00 0.06 0.06 0.00 0.19 -0.35 -0.14 0.33 -0.20 0.14 0.33 -0.20 0.00 -0.19 -0.35 0.14 -0.33 -0.20 -0.14 -0.33 -0.20 0.00 0.00 0.00 0.00 0.03 0.03 0.00 0.03 -0.03 0.00 -0.10 0.23 -0.27 -0.16 -0.35 0.27 -0.16 -0.35 0.00 -0.10 -0.23 -0.27 -0.16 0.35 0.27 -0.16 0.35 0.00 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.52 0.00 0.00 -0.05 -0.32 -0.08 -0.05 0.32 0.08 0.52 0.00 0.00 0.05 0.32 -0.08 0.05 -0.32 0.08 0.00 0.00 0.01 0.00 0.03 0.03 0.00 -0.03 0.03 0.00 -0.12 0.25 -0.26 -0.16 -0.34 0.26 -0.16 -0.34 0.00 0.12 0.25 0.26 0.16 -0.34 -0.26 0.16 -0.34 0.00 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.52 0.00 0.00 0.05 0.32 0.08 0.05 -0.32 -0.08 0.52 0.00 0.00 0.05 0.32 -0.08 0.05 -0.32 0.08 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 -0.02 -0.03 0.00 0.26 0.16 0.37 -0.03 -0.25 -0.37 -0.03 -0.25 0.00 0.26 -0.16 0.37 -0.03 0.25 -0.37 -0.03 0.25 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 -0.02 -0.03 0.00 -0.27 -0.17 -0.37 0.03 0.25 0.37 0.03 0.25 0.00 0.27 -0.17 0.37 -0.03 0.25 -0.37 -0.03 0.25 0.00 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 0.40 -0.03 -0.29 0.40 0.03 0.29 0.02 0.00 0.00 -0.40 0.03 -0.29 -0.40 -0.03 0.29 0.00 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.02 0.00 0.00 -0.40 0.03 0.30 -0.40 -0.03 -0.30 0.02 0.00 0.00 -0.40 0.03 -0.30 -0.40 -0.03 0.30 0.00 0.00 0.00 0.00 -0.05 -0.05 0.00 0.05 -0.05 0.00 0.55 0.32 -0.18 0.00 0.12 0.18 0.00 0.12 0.00 -0.55 0.32 0.18 0.00 0.12 -0.18 0.00 0.12 0.00 0.00 0.00 0.00 -0.05 -0.05 0.00 -0.05 0.05 0.00 0.55 0.32 -0.18 0.00 0.11 0.18 0.00 0.11 0.00 0.55 -0.32 -0.18 0.00 -0.11 0.18 0.00 -0.11 15 6 6 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 15 6 6 1 1 1 1 1 1 30.97376 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 61.02071 110.96584 257.74158 346.34768 0.0 0.0 1.0 1.0 0.0 0.0 0.0 1.0 0.0 asymmetric 2 0.78054 0.33605 0.25008 16.26394 7.00213 5.21078 208218.6 192.85 234.46 381.66 947.74 997.28 1327.97 1334.63 1349.33 1560.20 2114.53 2142.65 2342.60 2351.34 2360.23 2370.47 4598.21 4599.39 4698.52 4701.52 4740.03 4740.21 0.079306 0.084336 0.085280 0.051903 -417.703067 -417.698038 -417.697093 -417.730470 52.922 15.280 70.248 0.000 0.000 1.377 0.889 2.981 38.246 0.889 2.981 22.431 51.144 9.319 8.194 1 0.613 1.919 2.887 2 0.623 1.888 2.515 3 0.671 1.737 1.627 0.133745e-23 -23.873722 -54.971277 0.402302e+13 12.604552 29.023055 0.200363e-35 -35.698183 -82.198104 1 0.151941e+01 0.181676 0.418324 2 0.123948e+01 0.093239 0.214691 3 0.730290e+00 -0.136504 -0.314313 0.602687e+01 0.780092 1.796228 1 0.209957e+01 0.322130 0.741732 2 0.183653e+01 0.263998 0.607877 3 0.138506e+01 0.141467 0.325740 0.200000e+01 0.301030 0.693147 0.187358e+08 7.272671 16.745944 0.178139e+05 4.250759 9.787735 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -1.4573 1.4573 -27.8375 -27.2626 -30.9287 0.0000 0.0000 0.0000 0.8388 1.4137 -2.2524 0.0000 0.0000 0.0000 0.0000 0.0000 -6.7321 0.0000 0.0000 -3.1676 0.0000 0.0000 2.8922 0.0000 -46.5476 -247.4661 -130.1219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -50.4780 -26.7012 -63.7989 0.0000 0.0000 0.0000 (B2)|(A1)|(A1)|(A1)|(B1)|(A2)|(B2)|(B2)|(A1)|(B1)|(B2)|(A1)|(A1)|(A2)|(B1)|(A1)|(B2)|(B2)|(B1)|(A1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B2)|Beta|Orbitals: (B1)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B1)|(A1)|(B2)|(B2)|(B1)|(A1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B2) (A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1) (A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1) GINC-CL001 CPYE 2011-05-26T00:00:00.000 1 PMe2_C2v 0 2 C1P=1.90942162 H1AC=1.08130993 H1BC=1.08418394 C1PX=131.01286318 H1ACP=109.22768653 H1BCP=110.31609437 H1BCPX=119.9182716 Version=AM64L-G03RevD.02 State=2-B1 HF=-417.7823735 S2=0.75912 S2-1=0. S2A=0.750054 RMSD=8.595e-10 RMSF=3.014e-05 ZeroPoint=0.0793063 Thermal=0.0843359 Dipole=0.5733485,0.,0. DipoleDeriv=0.450013,0.,0.,0.,-0.2033393,0.,0.0000003,0.,0.3129738,-0.2528309,0.,-0.1511714,0.,0.0794917,0.,0.0550646,0.,-0.141644,-0.2528306,0.0000001,0.1511712,0.,0.0794916,0.,-0.0550651,0.,-0.1416438,0.0632733,0.,0.0667925,0.,0.1018175,0.,0.0570958,0.,-0.0942275,-0.0177246,0.0732495,-0.0676525,0.1003491,-0.0398198,0.0030593,-0.0364416,-0.054193,0.0396923,-0.0177245,-0.0732496,-0.0676527,-0.1003489,-0.0398198,-0.0030595,-0.0364416,0.054193,0.0396924,0.0632734,0.,-0.0667925,0.,0.1018175,0.,-0.0570954,0.,-0.0942277,-0.0177246,-0.0732496,0.0676526,-0.1003494,-0.0398198,0.0030599,0.0364416,-0.0541929,0.0396923,-0.0177247,0.0732496,0.0676527,0.1003493,-0.0398197,-0.0030598,0.0364417,0.0541929,0.0396923 Polar=38.4148317,0.,31.7957446,-0.0000004,-0.0000002,48.8069513 PolarDeriv=-17.6504077,-0.0000019,1.6433187,0.0000157,-0.000002,-9.2568559,-0.0000013,-2.9201442,0.0000003,0.0000026,-0.0000107,-0.0000018,-0.0000152,0.0000013,-0.0000058,-11.6500816,-0.0000007,0.0000306,2.7592187,0.,-3.6287812,3.5552643,0.0000051,8.3292227,-0.0000024,-4.4901614,0.0000006,-0.0000024,-0.9642877,0.0000088,3.3513437,-0.0000047,0.1580768,7.4290509,0.0000076,3.3140144,2.7592141,-0.0000003,-3.6287733,-3.5552618,-0.000001,8.3291895,-0.0000006,-4.4901689,-0.0000002,0.0000018,0.9642949,0.000001,-3.3513384,-0.0000006,-0.1580773,7.4290571,-0.0000007,-3.3140695,-2.0459171,0.0000013,0.506815,2.0106664,-0.0000018,-2.6125845,0.000006,-0.3292225,-0.0000006,0.0000019,2.626864,-0.0000111,-0.2294522,-0.0000005,0.4074205,-2.7942524,-0.0000001,9.0887752,4.055957,-2.3880195,1.1501541,0.8588134,-0.6649266,-0.5441122,-1.6664532,3.1397303,-4.7403989,-1.0084721,1.1486785,-1.1690963,-0.2976299,0.0865231,-0.0188972,0.5951241,-2.0188922,0.4583307,4.0559521,2.3880185,1.150156,0.858813,0.6649251,-0.544108,1.6664493,3.1397301,4.7403999,1.0084709,1.1486789,1.169098,-0.2976238,-0.0865185,-0.0188964,0.5951183,2.0188859,0.4583311,-2.0459215,0.0000008,0.5068138,-2.010674,0.0000006,-2.6125723,0.0000021,-0.3292212,-0.0000003,-0.0000015,-2.6268626,0.0000007,0.2294512,0.,-0.4074215,-2.7942405,0.0000002,-9.0887651,4.0559539,2.3880143,1.1501518,-0.8588163,-0.6649277,-0.5440907,1.666446,3.1397292,4.7403982,-1.0084742,-1.1486784,1.1691131,0.2976316,0.086522,0.0188977,0.5951149,2.0188877,-0.4583232,4.0559549,-2.388014,1.1501524,-0.8588162,0.6649269,-0.5440912,-1.6664454,3.1397303,-4.7403986,1.0084734,-1.1486782,-1.1691124,0.2976323,-0.0865223,0.0188976,0.5951138,-2.0188877,-0.4583193 HyperPolar=-11.5323269,-0.0000117,73.8982173,0.000003,0.0000366,-0.0000029,-0.0000406,-63.6177411,-0.0000038,0.0000139 PG=C02V [C2(P1),SGV(C2H2),X(H4)] NImag=0 1 1. 1 1. 2 90. 3 C1P 1 C1PX 2 0. 0 3 C1P 1 C1PX 2 180. 0 4 H1AC 3 H1ACP 1 0. 0 4 H1BC 3 H1BCP 1 H1BCPX 0 4 H1BC 3 H1BCP 1 -H1BCPX 0 5 H1AC 3 H1ACP 1 0. 0 5 H1BC 3 H1BCP 1 H1BCPX 0 5 H1BC 3 H1BCP 1 -H1BCPX 0 Gaussian 03 26-May-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 UHF 6-31G(d) FOpt #N uhf/6-31g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 54.995160999999996 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:9nP2CCHHHHHH/rB:s1;s1;s2;s2;s2;s3;s3;s3;/rC:0,0,.7273;0,1.4408,-.5258;0,-1.4408,-.5258;0,2.3795,.011;.8812,1.392,-1.1554;-.8812,1.392,-1.1554;0,-2.3795,.011;-.8812,-1.392,-1.1554;.8812,-1.392,-1.1554; mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PMe2_C2v.chk #N uhf/6-31g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 1/10=3,18=40,29=7,38=1/1,3 2/14=103,29=3,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1/1,2,3 4/5=1,7=2/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99//99 2/29=3/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1/1,2,3 4/5=5,7=2,16=3/1 5/5=2,38=5/2 7//1,2,3,16 1/18=40/3(-5) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 20 100 Berny optimization. local minimum Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.27790 0.38977 0.73905 1.05108 1.11953 1.41405 1.58596 0.00000000e+00 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000029 0.000104 0.000044 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.735304e-09 Optimization completed. -- Stationary point found. 1 16.2639355 7.0021344 5.2107790 0 0 0 0 0 0 0 0 0 54.995160999999996 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:9nP2CCHHHHHH/rB:s1;s1;s2;s2;s2;s3;s3;s3;/rC:0,0,.7043;0,1.4109,-.5044;0,-1.4109,-.5044;0,2.3546,.0289;.8787,1.3811,-1.1425;-.8787,1.3811,-1.1425;0,-2.3546,.0289;-.8787,-1.3811,-1.1425;.8787,-1.3811,-1.1425; 17.1848866 7.2451908 5.4379178 -79.93661 -11.22534 -11.22532 -7.48468 -5.38950 -5.37582 -5.37378 -0.99466 -0.93474 -0.73813 -0.59003 -0.58376 -0.55950 -0.55799 -0.45105 -0.37855 -0.33245 0.17676 0.21059 0.25386 0.28775 0.28977 0.32300 0.32669 0.33903 0.46433 0.47770 0.52778 0.53691 0.63811 0.69696 0.72331 0.81285 0.83953 0.98079 1.02338 1.02774 1.04014 1.06113 1.15496 1.15967 1.17812 1.19493 1.19634 1.22776 1.28375 1.42560 1.54496 1.96576 1.97766 2.01173 2.03951 2.39233 2.50138 2.57794 2.60577 2.60921 2.61431 3.85976 4.58534 4.63708 -79.92939 -11.22670 -11.22669 -7.47607 -5.37074 -5.37019 -5.35726 -0.98138 -0.93488 -0.67715 -0.58270 -0.57322 -0.55711 -0.55106 -0.44802 -0.35845 0.07199 0.18579 0.22655 0.27090 0.29368 0.29793 0.32760 0.33181 0.33928 0.49322 0.53840 0.54669 0.55970 0.63998 0.72121 0.75768 0.81265 0.84372 0.98115 1.03368 1.06001 1.08867 1.11586 1.15964 1.16221 1.18169 1.19659 1.19900 1.23094 1.28637 1.43554 1.54725 1.96312 1.97815 2.01364 2.03786 2.39225 2.50069 2.57836 2.60484 2.60974 2.61332 3.87482 4.58466 4.63635 2-B1. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 P C C H H H H H H 0.353545 -0.733380 -0.733380 0.187971 0.184318 0.184318 0.187971 0.184318 0.184318 0.00000 0.0000 0.0000 -1.4269 1.4269 -27.6983 -26.5639 -30.3121 0.0000 0.0000 0.0000 0.4932 1.6275 -2.1207 0.0000 0.0000 0.0000 0.0000 0.0000 -6.8598 0.0000 0.0000 -3.1512 0.0000 0.0000 2.1794 0.0000 -47.9743 -245.2330 -130.8461 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -50.3179 -27.5726 -62.9687 0.0000 0.0000 0.0000 0.7656 1 2 3 4 5 6 7 8 9 P C C H H H H H H 31 13 13 1 1 1 1 1 1 0.17852 -0.01854 -0.01854 0.00051 0.01040 0.01040 0.00051 0.01040 0.01040 323.32356 -20.84681 -20.84681 2.25772 46.48737 46.48737 2.25772 46.48737 46.48737 115.36988 -7.43866 -7.43866 0.80561 16.58785 16.58785 0.80561 16.58785 16.58785 107.84913 -6.95375 -6.95375 0.75309 15.50652 15.50652 0.75309 15.50652 15.50652 1 2 3 4 5 6 7 8 9 2.650000 0.016867 0.016867 -0.002826 -0.005725 -0.005725 -0.002826 -0.005725 -0.005725 -1.219847 -0.009847 -0.009847 0.008245 0.000685 0.000685 0.008245 0.000685 0.000685 -1.430153 -0.007020 -0.007020 -0.005418 0.005040 0.005040 -0.005418 0.005040 0.005040 1 2 3 4 5 6 7 8 9 0.000000 0.000000 0.000000 0.000000 0.002041 -0.002041 0.000000 0.002041 -0.002041 0.000000 0.000000 0.000000 0.000000 -0.001970 0.001970 0.000000 0.001970 -0.001970 0.000000 0.009552 -0.009552 -0.006992 -0.008718 -0.008718 0.006992 0.008718 0.008718 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.4302 -1.2198 2.65 -309.176 -263.711 572.887 -110.322 -94.099 204.42 -103.13 -87.965 191.095 1 P 31 0.0 0.7571 -0.6533 0.0 0.6533 0.7571 1.0 0.0 0.0 -0.0181 0.0012 0.0169 -2.427 0.164 2.263 -0.866 0.059 0.808 -0.81 0.055 0.755 2 C 13 0.0 0.7571 0.6533 0.0 -0.6533 0.7571 1.0 0.0 0.0 -0.0181 0.0012 0.0169 -2.427 0.164 2.263 -0.866 0.059 0.808 -0.81 0.055 0.755 3 C 13 0.0 0.388 0.9216 1.0 0.0 0.0 0.0 0.9216 -0.388 -0.0084 -0.0028 0.0112 -4.462 -1.508 5.97 -1.592 -0.538 2.13 -1.488 -0.503 1.991 4 H 1 0.7165 -0.6104 -0.3378 0.6803 0.5044 0.5317 -0.1541 -0.6108 0.7767 -0.0065 -0.0058 0.0123 -3.487 -3.069 6.556 -1.244 -1.095 2.339 -1.163 -1.024 2.187 5 H 1 0.7165 0.6104 0.3378 0.6803 -0.5044 -0.5317 0.1541 -0.6108 0.7767 -0.0065 -0.0058 0.0123 -3.487 -3.069 6.556 -1.244 -1.095 2.339 -1.163 -1.024 2.187 6 H 1 0.0 -0.388 0.9216 1.0 0.0 0.0 0.0 0.9216 0.388 -0.0084 -0.0028 0.0112 -4.462 -1.508 5.97 -1.592 -0.538 2.13 -1.488 -0.503 1.991 7 H 1 0.7165 -0.6104 0.3378 0.6803 0.5044 -0.5317 0.1541 0.6108 0.7767 -0.0065 -0.0058 0.0123 -3.487 -3.069 6.556 -1.244 -1.095 2.339 -1.163 -1.024 2.187 8 H 1 1 2 3 4 5 6 7 8 9 15 6 6 1 1 1 1 1 1 0.022729711 0.000000000 0.000000000 -0.012597448 0.000000000 -0.015347820 -0.012597448 0.000000000 0.015347820 0.000071681 0.000000000 0.001566246 0.000580456 -0.000448045 0.000578657 0.000580456 0.000448045 0.000578657 0.000071681 0.000000000 -0.001566246 0.000580456 0.000448045 -0.000578657 0.000580456 -0.000448045 -0.000578657 0.022729711 0.006974952 0.7657 10 -419.929961138 0.7657 0.7657 1 2 3 4 5 6 7 8 9 P C C H H H H H H 31 13 13 1 1 1 1 1 1 0.18333 -0.01740 -0.01740 0.00038 0.01197 0.01197 0.00038 0.01197 0.01197 332.03520 -19.56239 -19.56239 1.68705 53.49240 53.49240 1.68705 53.49240 53.49240 118.47841 -6.98035 -6.98035 0.60198 19.08742 19.08742 0.60198 19.08742 19.08742 110.75502 -6.52531 -6.52531 0.56274 17.84314 17.84314 0.56274 17.84314 17.84314 1 2 3 4 5 6 7 8 9 2.660539 0.013183 0.013183 -0.003132 -0.005622 -0.005622 -0.003132 -0.005622 -0.005622 -1.225067 -0.006934 -0.006934 0.008659 0.000782 0.000782 0.008659 0.000782 0.000782 -1.435472 -0.006249 -0.006249 -0.005527 0.004841 0.004841 -0.005527 0.004841 0.004841 1 2 3 4 5 6 7 8 9 0.000000 0.000000 0.000000 0.000000 0.001941 -0.001941 0.000000 0.001941 -0.001941 0.000000 0.000000 0.000000 0.000000 -0.002206 0.002206 0.000000 0.002206 -0.002206 0.000000 0.005100 -0.005100 -0.006667 -0.008839 -0.008839 0.006667 0.008839 0.008839 PT75.800S 2011-05-26T14:12:18.000 1 2 3 4 5 6 7 8 9 P C C H H H H H H 1.091991 -0.085993 -0.085993 0.001790 0.019104 0.019104 0.001790 0.019104 0.019104 1.00000 -79.93079 -11.22277 -11.22276 -7.48042 -5.38530 -5.37173 -5.36961 -1.00535 -0.93827 -0.73880 -0.59296 -0.58537 -0.55970 -0.55707 -0.46250 -0.38003 -0.32790 0.18409 0.21298 0.25823 0.28756 0.28989 0.31812 0.32933 0.33853 0.46074 0.47932 0.53307 0.54451 0.64375 0.70010 0.72818 0.80962 0.84500 0.99368 1.02419 1.02770 1.04515 1.08148 1.15189 1.15447 1.19127 1.19792 1.20719 1.22780 1.29587 1.42268 1.54745 1.96772 1.98459 2.02356 2.05758 2.42458 2.53838 2.57274 2.60824 2.60893 2.61026 3.87506 4.59090 4.63863 -79.92365 -11.22409 -11.22408 -7.47190 -5.36685 -5.36622 -5.35316 -0.99058 -0.93782 -0.68209 -0.58398 -0.57390 -0.55655 -0.54914 -0.45959 -0.35791 0.07371 0.19271 0.22686 0.27028 0.29236 0.31001 0.32813 0.33015 0.33922 0.49026 0.54101 0.55348 0.56055 0.64539 0.72427 0.76378 0.81024 0.85190 0.99403 1.03141 1.05713 1.09082 1.13388 1.15215 1.16397 1.19572 1.20091 1.21000 1.23151 1.29963 1.43266 1.55021 1.96538 1.98580 2.02642 2.05628 2.42484 2.53815 2.57353 2.60750 2.60935 2.60987 3.88990 4.59043 4.63810 2-B1. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 P C C H H H H H H 0.355508 -0.735289 -0.735289 0.188866 0.184335 0.184335 0.188866 0.184335 0.184335 0.00000 1 2 3 4 5 6 7 8 9 P C C H H H H H H 1.079575 -0.086510 -0.086510 0.001495 0.022614 0.022614 0.001495 0.022614 0.022614 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.4355 -1.2251 2.6605 -310.326 -264.84 575.165 -110.732 -94.501 205.233 -103.514 -88.341 191.855 1 P 31 0.0 0.7304 -0.683 0.0 0.683 0.7304 1.0 0.0 0.0 -0.0117 -0.0015 0.0132 -1.57 -0.199 1.769 -0.56 -0.071 0.631 -0.524 -0.066 0.59 2 C 13 0.0 0.7304 0.683 0.0 -0.683 0.7304 1.0 0.0 0.0 -0.0117 -0.0015 0.0132 -1.57 -0.199 1.769 -0.56 -0.071 0.631 -0.524 -0.066 0.59 3 C 13 0.0 0.3684 0.9297 1.0 0.0 0.0 0.0 0.9297 -0.3684 -0.0082 -0.0031 0.0113 -4.359 -1.671 6.029 -1.555 -0.596 2.151 -1.454 -0.557 2.011 4 H 1 -0.5022 0.7239 0.4731 0.8496 0.3111 0.4259 -0.1611 -0.6158 0.7712 -0.0063 -0.006 0.0124 -3.384 -3.211 6.594 -1.207 -1.146 2.353 -1.129 -1.071 2.2 5 H 1 0.5022 0.7239 0.4731 0.8496 -0.3111 -0.4259 0.1611 -0.6158 0.7712 -0.0063 -0.006 0.0124 -3.384 -3.211 6.594 -1.207 -1.146 2.353 -1.129 -1.071 2.2 6 H 1 0.0 -0.3684 0.9297 1.0 0.0 0.0 0.0 0.9297 0.3684 -0.0082 -0.0031 0.0113 -4.359 -1.671 6.029 -1.555 -0.596 2.151 -1.454 -0.557 2.011 7 H 1 -0.5022 0.7239 -0.4731 0.8496 0.3111 -0.4259 0.1611 0.6158 0.7712 -0.0063 -0.006 0.0124 -3.384 -3.211 6.594 -1.207 -1.146 2.353 -1.129 -1.071 2.2 8 H 1 0.0000 0.0000 -1.5176 1.5176 -27.6745 -26.4104 -30.3530 0.0000 0.0000 0.0000 0.4715 1.7356 -2.2071 0.0000 0.0000 0.0000 0.0000 0.0000 -7.0257 0.0000 0.0000 -3.1830 0.0000 0.0000 2.0214 0.0000 -47.9806 -237.4110 -126.3748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -49.0410 -26.9308 -60.6948 0.0000 0.0000 0.0000 (B2)|(A1)|(A1)|(A1)|(B1)|(A2)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(B2)|(A1)|(B2)|(B1)|(A1)|(A2)|(A1)|(B1)|(B2)|(B2)|(A1)|(A2)|(A1)|(B2)|(A1)|(B2)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(A1)|(B2)|Beta|Orbitals: (B1)|(B2)|(A1)|(A1)|(B1)|(A1)|(B2)|(A2)|(B2)|(A1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(B2)|(A1)|(B2)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(A1)|(B2) (B2)|(A1)|(A1)|(B1)|(A1)|(A2)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(B2)|(A1)|(B2)|(B1)|(A1)|(A2)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(A1)|(B2)|Beta|Orbitals: (B1)|(B2)|(A1)|(A1)|(B1)|(A1)|(A2)|(B2)|(B2)|(A1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(A1)|(B2)|(A2)|(A1)|(A1)|(B2) (A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1) (A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1) (A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1) (A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1) GINC-CL001 CPYE 2011-05-26T00:00:00.000 1 PMe2_C2v 0 2 C1P=1.85781985 H1AC=1.08391026 H1BC=1.08640778 C1PX=130.58462782 H1ACP=109.94400092 H1BCP=111.18009895 H1BCPX=119.83585043 Version=AM64L-G03RevD.02 State=2-B1 HF=-419.9299611 S2=0.765656 S2-1=0. S2A=0.750068 RMSD=9.260e-09 RMSF=5.649e-06 Thermal=0. Dipole=0.5970572,0.,0. PG=C02V [C2(P1),SGV(C2H2),X(H4)] 1 1. 1 1. 2 90. 3 C1P 1 C1PX 2 0. 0 3 C1P 1 C1PX 2 180. 0 4 H1AC 3 H1ACP 1 0. 0 4 H1BC 3 H1BCP 1 H1BCPX 0 4 H1BC 3 H1BCP 1 -H1BCPX 0 5 H1AC 3 H1ACP 1 0. 0 5 H1BC 3 H1BCP 1 H1BCPX 0 5 H1BC 3 H1BCP 1 -H1BCPX 0 Gaussian 03 7 C2V[C2(P),SGV(C2H2),X(H4)] UHF 6-31G(d) Freq #N Geom=AllCheck Guess=Read SCRF=Check GenChk UHF/6-31G(d) Freq 0 0 0 0 0 0 0 0 0 54.995160999999996 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:9nP2CCHHHHHH/rB:s1;s1;s2;s2;s2;s3;s3;s3;/rC:1,0,0;2.2086,0,1.4109;2.2086,0,-1.4109;1.6754,0,2.3546;2.8468,-.8787,1.3811;2.8468,.8787,1.3811;1.6754,0,-2.3546;2.8468,.8787,-1.3811;2.8468,-.8787,-1.3811; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk UHF/6-31G(d) Freq 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3 2/14=103,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2/1,2,3 4/5=1,7=2/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 10/13=10/2 11/6=2,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1,46=1/3 99//99 PMe2_C2v Z-Matrix taken from the checkpoint file: PMe2_C2v.chk Charge = 0 Multiplicity = 2 X X,1,1. P,1,1.,2,90. C,3,C1P,1,C1PX,2,0.,0 C,3,C1P,1,C1PX,2,180.,0 H,4,H1AC,3,H1ACP,1,0.,0 H,4,H1BC,3,H1BCP,1,H1BCPX,0 H,4,H1BC,3,H1BCP,1,-H1BCPX,0 H,5,H1AC,3,H1ACP,1,0.,0 H,5,H1BC,3,H1BCP,1,H1BCPX,0 H,5,H1BC,3,H1BCP,1,-H1BCPX,0 Variables: C1P=1.85781985 H1AC=1.08391026 H1BC=1.08640778 C1PX=130.58462782 H1ACP=109.94400092 H1BCP=111.18009895 H1BCPX=119.83585043 Recover connectivity data from disk. Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.27102 0.38995 0.73920 1.02838 1.17658 1.41638 1.55114 Angle between quadratic step and forces= 35.42 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000029 0.000106 0.000045 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.803067e-09 Optimization completed. -- Stationary point found. 1 0.000000 1.857820 0.000000 1.857820 2.821827 0.000000 2.449513 1.083910 3.803055 0.000000 2.467841 1.086408 2.995812 1.758391 0.000000 2.467841 1.086408 2.995812 1.758391 1.757498 0.000000 2.449513 3.803055 1.083910 4.709135 4.012452 4.012452 0.000000 2.467841 2.995812 1.086408 4.012452 3.273965 2.762254 1.758391 0.000000 2.467841 2.995812 1.086408 4.012452 2.762254 3.273965 1.758391 1.757498 0.000000 C2H6P(2) C2V 4 C2V 4 0 0 0 0 0 0 0 0 0 54.995160999999996 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:9nP2CCHHHHHH/rB:s1;s1;s2;s2;s2;s3;s3;s3;/rC:0,0,.7043;0,1.4109,-.5044;0,-1.4109,-.5044;0,2.3546,.0289;.8787,1.3811,-1.1425;-.8787,1.3811,-1.1425;0,-2.3546,.0289;-.8787,-1.3811,-1.1425;.8787,-1.3811,-1.1425; 17.1848866 7.2451908 5.4379178 1 -419.929961138 0.7657 0.7657 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 34.756 0.000 48.072 0.000 0.000 39.848 30.450 0.000 37.529 0.000 0.000 33.413 1 2 3 4 5 6 7 8 9 P C C H H H H H H 31 13 13 1 1 1 1 1 1 0.18333 -0.01740 -0.01740 0.00038 0.01197 0.01197 0.00038 0.01197 0.01197 332.03514 -19.56245 -19.56245 1.68709 53.49242 53.49242 1.68709 53.49242 53.49242 118.47839 -6.98037 -6.98037 0.60199 19.08742 19.08742 0.60199 19.08742 19.08742 110.75500 -6.52533 -6.52533 0.56275 17.84315 17.84315 0.56275 17.84315 17.84315 1 2 3 4 5 6 7 8 9 2.660539 0.013183 0.013183 -0.003131 -0.005622 -0.005622 -0.003131 -0.005622 -0.005622 -1.225067 -0.006934 -0.006934 0.008659 0.000782 0.000782 0.008659 0.000782 0.000782 -1.435472 -0.006249 -0.006249 -0.005527 0.004841 0.004841 -0.005527 0.004841 0.004841 1 2 3 4 5 6 7 8 9 0.000000 0.000000 0.000000 0.000000 0.001941 -0.001941 0.000000 0.001941 -0.001941 0.000000 0.000000 0.000000 0.000000 -0.002206 0.002206 0.000000 0.002206 -0.002206 0.000000 0.005100 -0.005100 -0.006667 -0.008839 -0.008839 0.006667 0.008839 0.008839 PT46S 2011-05-26T14:13:20.000 -79.93079 -11.22277 -11.22276 -7.48042 -5.38530 -5.37173 -5.36961 -1.00535 -0.93827 -0.73880 -0.59296 -0.58537 -0.55970 -0.55707 -0.46250 -0.38003 -0.32790 0.18409 0.21298 0.25823 0.28756 0.28989 0.31812 0.32933 0.33853 0.46074 0.47932 0.53307 0.54451 0.64375 0.70010 0.72818 0.80962 0.84500 0.99368 1.02419 1.02770 1.04515 1.08148 1.15189 1.15447 1.19127 1.19792 1.20719 1.22780 1.29587 1.42268 1.54745 1.96772 1.98459 2.02356 2.05758 2.42458 2.53838 2.57274 2.60824 2.60893 2.61026 3.87506 4.59090 4.63863 -79.92365 -11.22409 -11.22408 -7.47190 -5.36685 -5.36622 -5.35316 -0.99058 -0.93782 -0.68209 -0.58398 -0.57390 -0.55655 -0.54914 -0.45959 -0.35791 0.07371 0.19271 0.22686 0.27028 0.29236 0.31001 0.32813 0.33015 0.33922 0.49026 0.54101 0.55348 0.56055 0.64539 0.72427 0.76378 0.81024 0.85190 0.99403 1.03141 1.05713 1.09082 1.13388 1.15215 1.16397 1.19572 1.20091 1.21000 1.23151 1.29963 1.43266 1.55021 1.96538 1.98580 2.02642 2.05628 2.42484 2.53815 2.57353 2.60750 2.60935 2.60987 3.88990 4.59043 4.63810 2-B1. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 P C C H H H H H H 0.355507 -0.735289 -0.735289 0.188866 0.184335 0.184335 0.188866 0.184335 0.184335 0.00000 1 2 3 4 5 6 7 8 9 P C C H H H H H H 1.079575 -0.086510 -0.086510 0.001495 0.022614 0.022614 0.001495 0.022614 0.022614 1.00000 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.4355 -1.2251 2.6605 -310.326 -264.84 575.165 -110.732 -94.501 205.233 -103.514 -88.341 191.855 1 P 31 0.0 0.7304 -0.683 0.0 0.683 0.7304 1.0 0.0 0.0 -0.0117 -0.0015 0.0132 -1.57 -0.199 1.769 -0.56 -0.071 0.631 -0.524 -0.066 0.59 2 C 13 0.0 0.7304 0.683 0.0 -0.683 0.7304 1.0 0.0 0.0 -0.0117 -0.0015 0.0132 -1.57 -0.199 1.769 -0.56 -0.071 0.631 -0.524 -0.066 0.59 3 C 13 0.0 0.3684 0.9297 1.0 0.0 0.0 0.0 0.9297 -0.3684 -0.0082 -0.0031 0.0113 -4.359 -1.671 6.029 -1.555 -0.596 2.151 -1.454 -0.557 2.011 4 H 1 -0.5022 0.7239 0.4731 0.8496 0.3111 0.4259 -0.1611 -0.6158 0.7712 -0.0063 -0.006 0.0124 -3.384 -3.211 6.594 -1.207 -1.146 2.353 -1.129 -1.071 2.2 5 H 1 0.5022 0.7239 0.4731 0.8496 -0.3111 -0.4259 0.1611 -0.6158 0.7712 -0.0063 -0.006 0.0124 -3.384 -3.211 6.594 -1.207 -1.146 2.353 -1.129 -1.071 2.2 6 H 1 0.0 -0.3684 0.9297 1.0 0.0 0.0 0.0 0.9297 0.3684 -0.0082 -0.0031 0.0113 -4.359 -1.671 6.029 -1.555 -0.596 2.151 -1.454 -0.557 2.011 7 H 1 -0.5022 0.7239 -0.4731 0.8496 0.3111 -0.4259 0.1611 0.6158 0.7712 -0.0063 -0.006 0.0124 -3.384 -3.211 6.594 -1.207 -1.146 2.353 -1.129 -1.071 2.2 8 H 1 -0.7853 -0.0036 -0.0011 0.0199 2.5934 2.9641 150.3919 183.1446 282.4203 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A2|B1|A1|A1|B2|B1|A2|B2|A1|B2|A1|B2|A2|A1|B1|B2|A1|A2|B1|A1|B2 150.3919 183.1446 282.4203 715.4118 752.8093 892.1506 899.8807 912.6877 1074.3263 1471.9162 1489.6307 1603.8803 1608.2075 1615.1091 1622.0771 3193.2599 3194.5491 3258.7690 3260.8853 3286.3010 3286.4305 1.0285 1.1134 2.4684 4.5800 4.9777 1.1972 1.1668 1.1918 1.3824 1.2053 1.1951 1.0542 1.0564 1.0469 1.0530 1.0353 1.0347 1.1030 1.1022 1.1021 1.1015 0.0137 0.0220 0.1160 1.3811 1.6621 0.5614 0.5567 0.5849 0.9401 1.5386 1.5625 1.5977 1.6098 1.6090 1.6324 6.2201 6.2211 6.9011 6.9053 7.0126 7.0095 0.0000 0.0650 0.7010 5.1370 17.9554 0.0011 0.0000 1.2315 35.9102 0.2525 2.6348 8.9541 0.0000 2.1760 18.0606 20.4259 23.7555 0.0000 42.0123 13.7692 21.5424 0.0252 0.0016 1.6536 28.8120 18.3013 1.0573 3.5765 0.0758 5.8236 0.7394 0.5374 0.4586 37.7435 32.9080 0.0107 0.0012 198.9716 9.2675 122.3151 124.0412 53.1128 0.7500 0.7500 0.6527 0.1572 0.7500 0.7500 0.7500 0.7500 0.7024 0.7500 0.6331 0.7500 0.7500 0.7296 0.7500 0.7500 0.0035 0.7500 0.7500 0.6692 0.7500 0.8571 0.8571 0.7899 0.2717 0.8571 0.8571 0.8571 0.8571 0.8252 0.8571 0.7754 0.8571 0.8571 0.8437 0.8571 0.8571 0.0070 0.8571 0.8571 0.8018 0.8571 0.00 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.36 0.00 0.00 0.25 0.20 0.29 0.25 -0.20 -0.29 0.36 0.00 0.00 -0.25 -0.20 0.29 -0.25 0.20 -0.29 0.05 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.46 0.00 0.00 0.14 0.26 0.24 0.14 -0.26 -0.24 -0.46 0.00 0.00 0.14 0.26 -0.24 0.14 -0.26 0.24 0.00 0.00 0.12 0.00 -0.19 -0.10 0.00 0.19 -0.10 0.00 -0.04 -0.37 0.00 -0.38 -0.10 0.00 -0.38 -0.10 0.00 0.04 -0.37 0.00 0.38 -0.10 0.00 0.38 -0.10 0.00 0.00 0.20 0.00 0.27 -0.19 0.00 -0.27 -0.19 0.00 0.36 -0.35 0.00 0.15 -0.19 0.00 0.15 -0.19 0.00 -0.36 -0.35 0.00 -0.15 -0.19 0.00 -0.15 -0.19 0.00 0.23 0.00 0.00 -0.23 0.23 0.00 -0.23 -0.23 0.00 -0.16 0.10 -0.01 -0.34 0.23 0.01 -0.34 0.23 0.00 -0.16 -0.10 -0.01 -0.34 -0.23 0.01 -0.34 -0.23 0.03 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 0.20 0.00 0.00 0.14 -0.33 0.31 0.14 0.33 -0.31 0.20 0.00 0.00 0.14 -0.33 -0.31 0.14 0.33 0.31 0.00 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 -0.20 0.00 0.00 -0.13 0.34 -0.31 -0.13 -0.34 0.31 0.20 0.00 0.00 0.13 -0.34 -0.31 0.13 0.34 0.31 0.00 -0.03 0.00 0.00 0.06 0.06 0.00 0.06 -0.06 0.00 0.33 -0.43 -0.03 -0.31 0.03 0.03 -0.31 0.03 0.00 0.33 0.43 -0.03 -0.31 -0.03 0.03 -0.31 -0.03 0.00 0.00 0.05 0.00 -0.07 -0.09 0.00 0.07 -0.09 0.00 -0.34 0.39 0.04 0.32 -0.05 -0.04 0.32 -0.05 0.00 0.34 0.39 -0.04 -0.32 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-0.16 0.37 -0.02 0.26 -0.37 -0.02 0.26 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 -0.02 -0.03 0.00 -0.27 -0.16 -0.37 0.02 0.25 0.37 0.02 0.25 0.00 0.27 -0.16 0.37 -0.02 0.25 -0.37 -0.02 0.25 0.00 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 0.40 -0.02 -0.30 0.40 0.02 0.30 0.01 0.00 0.00 -0.40 0.02 -0.30 -0.40 -0.02 0.30 0.00 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 -0.40 0.02 0.30 -0.40 -0.02 -0.30 0.01 0.00 0.00 -0.40 0.02 -0.30 -0.40 -0.02 0.30 0.00 0.00 0.00 0.00 -0.05 -0.05 0.00 0.05 -0.05 0.00 0.55 0.31 -0.18 0.00 0.12 0.18 0.00 0.12 0.00 -0.55 0.31 0.18 0.00 0.12 -0.18 0.00 0.12 0.00 0.00 0.00 0.00 -0.05 -0.05 0.00 -0.05 0.05 0.00 0.56 0.32 -0.17 0.00 0.11 0.17 0.00 0.11 0.00 0.56 -0.32 -0.17 0.00 -0.11 0.17 0.00 -0.11 15 6 6 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 15 6 6 1 1 1 1 1 1 30.97376 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 61.02071 105.01909 249.09505 331.88093 0.0 0.0 1.0 1.0 0.0 0.0 0.0 1.0 0.0 asymmetric 2 0.82474 0.34771 0.26098 17.18489 7.24519 5.43792 207876.5 216.38 263.50 406.34 1029.32 1083.12 1283.60 1294.73 1313.15 1545.71 2117.76 2143.24 2307.62 2313.85 2323.78 2333.80 4594.38 4596.24 4688.64 4691.68 4728.25 4728.43 0.079176 0.084093 0.085037 0.052023 -419.850785 -419.845868 -419.844924 -419.877938 52.769 15.123 69.484 0.000 0.000 1.377 0.889 2.981 38.246 0.889 2.981 22.300 50.992 9.162 7.561 1 0.618 1.902 2.667 2 0.631 1.863 2.296 3 0.681 1.706 1.519 0.117787e-23 -23.928903 -55.098336 0.308634e+13 12.489444 28.758007 0.188483e-35 -35.724729 -82.259228 1 0.134812e+01 0.129728 0.298709 2 0.109548e+01 0.039604 0.091192 3 0.679893e+00 -0.167560 -0.385820 0.493877e+01 0.693619 1.597116 1 0.193785e+01 0.287321 0.661581 2 0.170419e+01 0.231518 0.533090 3 0.134395e+01 0.128384 0.295614 0.200000e+01 0.301030 0.693147 0.187358e+08 7.272671 16.745944 0.166772e+05 4.222124 9.721800 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -1.5176 1.5176 -27.6745 -26.4104 -30.3530 0.0000 0.0000 0.0000 0.4715 1.7356 -2.2071 0.0000 0.0000 0.0000 0.0000 0.0000 -7.0257 0.0000 0.0000 -3.1830 0.0000 0.0000 2.0214 0.0000 -47.9806 -237.4110 -126.3748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -49.0410 -26.9308 -60.6948 0.0000 0.0000 0.0000 (B2)|(A1)|(A1)|(B1)|(A1)|(A2)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(B2)|(A1)|(B2)|(B1)|(A1)|(A2)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(A1)|(B2)|Beta|Orbitals: (B1)|(B2)|(A1)|(A1)|(B1)|(A1)|(A2)|(B2)|(B2)|(A1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(A1)|(B2)|(A2)|(A1)|(A1)|(B2) (A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1) (A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1) GINC-CL001 CPYE 2011-05-26T00:00:00.000 1 PMe2_C2v 0 2 C1P=1.85781985 H1AC=1.08391026 H1BC=1.08640778 C1PX=130.58462782 H1ACP=109.94400092 H1BCP=111.18009895 H1BCPX=119.83585043 Version=AM64L-G03RevD.02 State=2-B1 HF=-419.9299611 S2=0.765656 S2-1=0. S2A=0.750068 RMSD=1.230e-09 RMSF=5.649e-06 ZeroPoint=0.079176 Thermal=0.0840928 Dipole=0.5970572,0.,0. DipoleDeriv=0.5247094,0.,0.,0.,-0.2334894,0.,0.,0.,0.3994456,-0.2141939,0.,-0.201495,0.,0.1647587,0.,0.0177378,0.,-0.1073768,-0.2141938,0.,0.2014948,0.,0.1647589,0.,-0.0177377,0.0000001,-0.1073768,0.0407351,0.,0.0677719,0.,0.0760999,0.,0.0674683,0.,-0.1247802,-0.0444479,0.0777545,-0.0678471,0.1038641,-0.062057,0.0045555,-0.0410227,-0.0449694,0.0162171,-0.044448,-0.0777545,-0.0678471,-0.1038641,-0.0620571,-0.0045555,-0.0410228,0.0449693,0.0162172,0.0407352,0.,-0.0677719,0.,0.0760998,0.,-0.0674684,0.,-0.1247801,-0.0444481,-0.0777545,0.0678472,-0.1038641,-0.062057,0.0045555,0.0410227,-0.0449694,0.0162171,-0.0444481,0.0777545,0.0678472,0.1038641,-0.062057,-0.0045556,0.0410228,0.0449693,0.0162171 Polar=39.8478856,0.0000007,34.7561039,-0.0000004,0.0000002,48.071976 PolarDeriv=-13.5103784,-0.0000039,1.6414102,-0.0000022,-0.0000025,-7.59807,0.000005,-2.6461004,-0.0000077,-0.0000013,0.0000015,0.0000012,-0.0000034,-0.0000018,0.0000069,-9.7570044,-0.0000024,0.0000048,0.2369391,0.0000045,-4.1650263,1.7815962,0.0000015,7.1112445,-0.0000016,-5.00982,0.0000073,0.0000008,-1.2635991,-0.0000021,2.5535651,-0.0000005,-0.0644635,5.9875341,0.0000039,0.9422099,0.2369394,0.0000005,-4.1650193,-1.7815964,0.0000006,7.1112533,0.0000018,-5.0098114,-0.0000075,-0.0000015,1.2635842,0.0000017,-2.553566,0.0000017,0.0644561,5.9875306,-0.0000012,-0.9422047,-1.7947305,-0.0000007,0.4438362,2.2430397,0.0000003,-2.7100635,0.0000001,-0.2716005,-0.0000011,0.0000005,2.3448041,0.0000007,0.072892,-0.0000001,0.2757133,-2.6894103,0.0000005,9.1525003,4.1564927,-2.6236899,1.450238,0.9846867,-0.6493587,-0.3010761,-1.9218052,3.3022363,-4.7261777,-1.0167579,1.1060586,-1.0616171,-0.1683912,-0.0649823,0.0577055,0.7901897,-1.8606859,0.578615,4.156494,2.6236901,1.4502396,0.9846858,0.6493598,-0.3010763,1.9218048,3.3022362,4.7261782,1.0167567,1.1060575,1.0616183,-0.16839,0.064983,0.0577057,0.7901897,1.8606849,0.5786162,-1.7947284,-0.0000002,0.4438343,-2.2430376,0.,-2.7100619,0.0000002,-0.2716031,0.0000018,0.0000009,-2.3447989,-0.0000012,-0.0728876,-0.0000001,-0.2757146,-2.689411,0.0000006,-9.1525027,4.1564913,2.6236891,1.4502346,-0.9846862,-0.6493585,-0.3010789,1.9218067,3.3022333,4.7261844,-1.0167579,-1.1060533,1.0616182,0.168391,-0.0649806,-0.0577024,0.7901894,1.8606853,-0.5786171,4.156491,-2.6236888,1.4502356,-0.9846852,0.6493576,-0.3010803,-1.9218069,3.3022344,-4.7261839,1.0167586,-1.1060535,-1.0616191,0.1683912,0.0649801,-0.0576997,0.7901907,-1.8606859,-0.5786189 HyperPolar=-32.7096082,0.0000439,48.8917712,-0.0000857,-0.0000246,-0.0000019,-0.0000146,-62.8592156,0.000012,0.0000387 PG=C02V [C2(P1),SGV(C2H2),X(H4)] NImag=0 1 1. 1 1. 2 90. 3 C1P 1 C1PX 2 0. 0 3 C1P 1 C1PX 2 180. 0 4 H1AC 3 H1ACP 1 0. 0 4 H1BC 3 H1BCP 1 H1BCPX 0 4 H1BC 3 H1BCP 1 -H1BCPX 0 5 H1AC 3 H1ACP 1 0. 0 5 H1BC 3 H1BCP 1 H1BCPX 0 5 H1BC 3 H1BCP 1 -H1BCPX 0 Gaussian 03 26-May-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 UHF 6-31+G(d) FOpt #N uhf/6-31+g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 54.995160999999996 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:9nP2CCHHHHHH/rB:s1;s1;s2;s2;s2;s3;s3;s3;/rC:0,0,.7043;0,1.4109,-.5044;0,-1.4109,-.5044;0,2.3546,.0289;.8787,1.3811,-1.1425;-.8787,1.3811,-1.1425;0,-2.3546,.0289;-.8787,-1.3811,-1.1425;.8787,-1.3811,-1.1425; mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PMe2_C2v.chk #N uhf/6-31+g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 1/10=3,18=40,29=7,38=1/1,3 2/14=103,29=3,40=1/2 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1/1,2,3 4/5=1,7=2/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99//99 2/29=3/2 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1/1,2,3 4/5=5,7=2,16=3/1 5/5=2,38=5/2 7//1,2,3,16 1/18=40/3(-5) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 20 100 Berny optimization. local minimum Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.27038 0.38911 0.73919 1.02839 1.17642 1.41642 1.55042 0.00000000e+00 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000004 0.000012 0.000006 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.040382e-11 Optimization completed. -- Stationary point found. 1 17.1848866 7.2451908 5.4379178 0 0 0 0 0 0 0 0 0 54.995160999999996 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:9nP2CCHHHHHH/rB:s1;s1;s2;s2;s2;s3;s3;s3;/rC:0,0,.704;0,1.4103,-.5039;0,-1.4103,-.5039;0,2.3549,.0282;.8791,1.3802,-1.1423;-.8791,1.3802,-1.1423;0,-2.3549,.0282;-.8791,-1.3802,-1.1423;.8791,-1.3802,-1.1423; 17.1995770 7.2501504 5.4424992 -79.93503 -11.22572 -11.22571 -7.48421 -5.38912 -5.37554 -5.37345 -1.00847 -0.94124 -0.74164 -0.59562 -0.58803 -0.56227 -0.55970 -0.46543 -0.38277 -0.33063 0.06293 0.07301 0.09569 0.09961 0.12715 0.12913 0.13942 0.14043 0.14675 0.16356 0.20492 0.21100 0.25777 0.27941 0.31719 0.31776 0.33988 0.40284 0.46350 0.49270 0.58093 0.59810 0.62217 0.63394 0.74999 0.79052 0.79593 0.87883 0.89336 1.03011 1.05284 1.05867 1.06521 1.10591 1.22148 1.22216 1.22773 1.24969 1.27919 1.39289 1.40835 1.47380 1.56904 1.97103 1.98159 2.02566 2.05948 2.44717 2.56420 2.59267 2.62795 2.63860 2.64560 3.87756 4.64112 4.67663 -79.92788 -11.22703 -11.22701 -7.47568 -5.37067 -5.37007 -5.35690 -0.99367 -0.94074 -0.68503 -0.58665 -0.57651 -0.55910 -0.55175 -0.46245 -0.36040 0.05204 0.06497 0.07384 0.09838 0.11904 0.12936 0.13137 0.14116 0.14119 0.15960 0.16455 0.20585 0.21465 0.26330 0.31424 0.32838 0.32929 0.34887 0.40253 0.46522 0.49580 0.62150 0.63113 0.64281 0.65326 0.75172 0.82590 0.82844 0.87856 0.89935 1.05560 1.05731 1.05889 1.09974 1.15918 1.22817 1.22937 1.23074 1.25353 1.28053 1.39445 1.41081 1.48425 1.57177 1.96878 1.98280 2.02840 2.05826 2.44773 2.56415 2.59355 2.62709 2.63791 2.64659 3.89239 4.64058 4.67616 2-B1. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 P C C H H H H H H 0.309057 -0.800371 -0.800371 0.217993 0.213924 0.213924 0.217993 0.213924 0.213924 0.00000 0.0000 0.0000 -1.5438 1.5438 -28.0177 -26.7717 -30.8863 0.0000 0.0000 0.0000 0.5409 1.7868 -2.3277 0.0000 0.0000 0.0000 0.0000 0.0000 -7.4580 0.0000 0.0000 -3.4561 0.0000 0.0000 2.2975 0.0000 -50.7772 -243.0520 -132.6300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -50.3063 -28.4799 -62.6579 0.0000 0.0000 0.0000 0.7660 1 2 3 4 5 6 7 8 9 P C C H H H H H H 31 13 13 1 1 1 1 1 1 0.17933 -0.01776 -0.01776 0.00038 0.01195 0.01195 0.00038 0.01195 0.01195 324.78396 -19.96102 -19.96102 1.70616 53.39988 53.39988 1.70616 53.39988 53.39988 115.89099 -7.12259 -7.12259 0.60880 19.05440 19.05440 0.60880 19.05440 19.05440 108.33627 -6.65828 -6.65828 0.56912 17.81228 17.81228 0.56912 17.81228 17.81228 1 2 3 4 5 6 7 8 9 2.668187 0.012971 0.012971 -0.003172 -0.005538 -0.005538 -0.003172 -0.005538 -0.005538 -1.229146 -0.006938 -0.006938 0.008703 0.000733 0.000733 0.008703 0.000733 0.000733 -1.439041 -0.006033 -0.006033 -0.005531 0.004806 0.004806 -0.005531 0.004806 0.004806 1 2 3 4 5 6 7 8 9 0.000000 0.000000 0.000000 0.000000 0.001936 -0.001936 0.000000 0.001936 -0.001936 0.000000 0.000000 0.000000 0.000000 -0.002288 0.002288 0.000000 0.002288 -0.002288 0.000000 0.004694 -0.004694 -0.006615 -0.008841 -0.008841 0.006615 0.008841 0.008841 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.439 -1.2291 2.6682 -311.097 -265.721 576.819 -111.007 -94.816 205.823 -103.771 -88.635 192.406 1 P 31 0.0 0.7403 -0.6723 0.0 0.6723 0.7403 1.0 0.0 0.0 -0.0112 -0.0018 0.013 -1.503 -0.237 1.741 -0.536 -0.085 0.621 -0.501 -0.079 0.581 2 C 13 0.0 0.7403 0.6723 0.0 -0.6723 0.7403 1.0 0.0 0.0 -0.0112 -0.0018 0.013 -1.503 -0.237 1.741 -0.536 -0.085 0.621 -0.501 -0.079 0.581 3 C 13 0.0 0.3657 0.9307 1.0 0.0 0.0 0.0 0.9307 -0.3657 -0.0081 -0.0032 0.0113 -4.338 -1.692 6.03 -1.548 -0.604 2.152 -1.447 -0.565 2.012 4 H 1 -0.29 0.7777 0.5578 0.9426 0.1315 0.3068 -0.1653 -0.6148 0.7712 -0.0063 -0.006 0.0123 -3.378 -3.208 6.586 -1.205 -1.145 2.35 -1.127 -1.07 2.197 5 H 1 0.29 0.7777 0.5578 0.9426 -0.1315 -0.3068 0.1653 -0.6148 0.7712 -0.0063 -0.006 0.0123 -3.378 -3.208 6.586 -1.205 -1.145 2.35 -1.127 -1.07 2.197 6 H 1 0.0 -0.3657 0.9307 1.0 0.0 0.0 0.0 0.9307 0.3657 -0.0081 -0.0032 0.0113 -4.338 -1.692 6.03 -1.548 -0.604 2.152 -1.447 -0.565 2.012 7 H 1 -0.29 0.7777 -0.5578 0.9426 0.1315 -0.3068 0.1653 0.6148 0.7712 -0.0063 -0.006 0.0123 -3.378 -3.208 6.586 -1.205 -1.145 2.35 -1.127 -1.07 2.197 8 H 1 1 2 3 4 5 6 7 8 9 15 6 6 1 1 1 1 1 1 0.000647265 0.000000000 0.000000000 -0.000592709 0.000000000 -0.000404279 -0.000592709 0.000000000 0.000404279 -0.000010585 0.000000000 0.000257710 0.000139831 -0.000281089 -0.000022497 0.000139831 0.000281089 -0.000022497 -0.000010585 0.000000000 -0.000257710 0.000139831 0.000281089 0.000022497 0.000139831 -0.000281089 0.000022497 0.000647265 0.000270649 9 -419.931853157 0.7660 0.7660 1 2 3 4 5 6 7 8 9 P C C H H H H H H 31 13 13 1 1 1 1 1 1 0.17948 -0.01775 -0.01775 0.00038 0.01198 0.01198 0.00038 0.01198 0.01198 325.05521 -19.95042 -19.95042 1.68894 53.56348 53.56348 1.68894 53.56348 53.56348 115.98778 -7.11880 -7.11880 0.60266 19.11278 19.11278 0.60266 19.11278 19.11278 108.42675 -6.65474 -6.65474 0.56337 17.86685 17.86685 0.56337 17.86685 17.86685 1 2 3 4 5 6 7 8 9 2.668414 0.012879 0.012879 -0.003174 -0.005539 -0.005539 -0.003174 -0.005539 -0.005539 -1.229263 -0.006814 -0.006814 0.008692 0.000734 0.000734 0.008692 0.000734 0.000734 -1.439150 -0.006065 -0.006065 -0.005518 0.004805 0.004805 -0.005518 0.004805 0.004805 1 2 3 4 5 6 7 8 9 0.000000 0.000000 0.000000 0.000000 0.001937 -0.001937 0.000000 0.001937 -0.001937 0.000000 0.000000 0.000000 0.000000 -0.002292 0.002292 0.000000 0.002292 -0.002292 0.000000 0.004616 -0.004616 -0.006605 -0.008845 -0.008845 0.006605 0.008845 0.008845 PT56.200S 2011-05-26T14:14:41.000 1 2 3 4 5 6 7 8 9 P C C H H H H H H 1.181021 -0.141949 -0.141949 0.001790 0.024825 0.024825 0.001790 0.024825 0.024825 1.00000 -79.93493 -11.22582 -11.22581 -7.48414 -5.38905 -5.37547 -5.37338 -1.00864 -0.94118 -0.74161 -0.59565 -0.58801 -0.56207 -0.55959 -0.46579 -0.38273 -0.33052 0.06292 0.07302 0.09572 0.09959 0.12714 0.12913 0.13942 0.14046 0.14677 0.16355 0.20494 0.21103 0.25798 0.27957 0.31692 0.31762 0.33968 0.40285 0.46340 0.49244 0.58091 0.59816 0.62227 0.63403 0.75021 0.79070 0.79610 0.87878 0.89334 1.02994 1.05283 1.05915 1.06515 1.10636 1.22126 1.22194 1.22788 1.24996 1.27906 1.39225 1.40802 1.47340 1.56910 1.97109 1.98181 2.02600 2.05981 2.44769 2.56488 2.59188 2.62723 2.63825 2.64489 3.87785 4.64084 4.67642 -79.92778 -11.22713 -11.22712 -7.47561 -5.37060 -5.37000 -5.35684 -0.99380 -0.94068 -0.68510 -0.58661 -0.57649 -0.55889 -0.55162 -0.46282 -0.36033 0.05208 0.06495 0.07385 0.09840 0.11899 0.12936 0.13135 0.14117 0.14122 0.15964 0.16455 0.20587 0.21466 0.26352 0.31419 0.32838 0.32917 0.34868 0.40254 0.46513 0.49556 0.62153 0.63121 0.64289 0.65322 0.75193 0.82608 0.82865 0.87852 0.89935 1.05559 1.05704 1.05937 1.09959 1.15958 1.22827 1.22921 1.23057 1.25385 1.28042 1.39383 1.41051 1.48386 1.57185 1.96884 1.98304 2.02876 2.05860 2.44825 2.56484 2.59275 2.62637 2.63756 2.64588 3.89267 4.64031 4.67595 2-B1. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 P C C H H H H H H 0.308886 -0.800238 -0.800238 0.218083 0.213856 0.213856 0.218083 0.213856 0.213856 0.00000 1 2 3 4 5 6 7 8 9 P C C H H H H H H 1.180864 -0.142063 -0.142063 0.001781 0.024925 0.024925 0.001781 0.024925 0.024925 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.4392 -1.2293 2.6684 -311.121 -265.747 576.868 -111.016 -94.825 205.841 -103.779 -88.644 192.422 1 P 31 0.0 0.7351 -0.6779 0.0 0.6779 0.7351 1.0 0.0 0.0 -0.0111 -0.0018 0.0129 -1.485 -0.243 1.728 -0.53 -0.087 0.617 -0.496 -0.081 0.576 2 C 13 0.0 0.7351 0.6779 0.0 -0.6779 0.7351 1.0 0.0 0.0 -0.0111 -0.0018 0.0129 -1.485 -0.243 1.728 -0.53 -0.087 0.617 -0.496 -0.081 0.576 3 C 13 0.0 0.3658 0.9307 1.0 0.0 0.0 0.0 0.9307 -0.3658 -0.0081 -0.0032 0.0113 -4.329 -1.693 6.023 -1.545 -0.604 2.149 -1.444 -0.565 2.009 4 H 1 -0.2826 0.7786 0.5602 0.9449 0.1253 0.3026 -0.1654 -0.6148 0.7711 -0.0063 -0.006 0.0123 -3.379 -3.21 6.589 -1.206 -1.145 2.351 -1.127 -1.071 2.198 5 H 1 0.2826 0.7786 0.5602 0.9449 -0.1253 -0.3026 0.1654 -0.6148 0.7711 -0.0063 -0.006 0.0123 -3.379 -3.21 6.589 -1.206 -1.145 2.351 -1.127 -1.071 2.198 6 H 1 0.0 -0.3658 0.9307 1.0 0.0 0.0 0.0 0.9307 0.3658 -0.0081 -0.0032 0.0113 -4.329 -1.693 6.023 -1.545 -0.604 2.149 -1.444 -0.565 2.009 7 H 1 -0.2826 0.7786 -0.5602 0.9449 0.1253 -0.3026 0.1654 0.6148 0.7711 -0.0063 -0.006 0.0123 -3.379 -3.21 6.589 -1.206 -1.145 2.351 -1.127 -1.071 2.198 8 H 1 0.0000 0.0000 -1.5461 1.5461 -28.0184 -26.7657 -30.8957 0.0000 0.0000 0.0000 0.5415 1.7942 -2.3357 0.0000 0.0000 0.0000 0.0000 0.0000 -7.4509 0.0000 0.0000 -3.4573 0.0000 0.0000 2.2950 0.0000 -50.7990 -242.8187 -132.6012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -50.2918 -28.4776 -62.6417 0.0000 0.0000 0.0000 (A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(B1)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(A2)|(B1)|(B2)|(B2)|(A1)|(B1)|(A1)|(A1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(B1)|(A2)|(B2)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(A1)|(B2)|Beta|Orbitals: (B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A2)|(A1)|(B1)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(A2)|(B1)|(B2)|(B2)|(A1)|(A1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(B2)|(A2)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(A1)|(B2) (A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(B1)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(A2)|(B1)|(B2)|(B2)|(A1)|(B1)|(A1)|(A1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(B1)|(A2)|(B2)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(A1)|(B2)|Beta|Orbitals: (B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A2)|(A1)|(B1)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(A2)|(B1)|(B2)|(B2)|(A1)|(A1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(B2)|(A2)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(A1)|(B2) (A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1) (A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1) (A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1) (A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1) GINC-CL001 CPYE 2011-05-26T00:00:00.000 1 PMe2_C2v 0 2 C1P=1.85681316 H1AC=1.08422341 H1BC=1.0868766 C1PX=130.57879325 H1ACP=110.02911581 H1BCP=111.16430528 H1BCPX=119.84631445 Version=AM64L-G03RevD.02 State=2-B1 HF=-419.9318532 S2=0.766022 S2-1=0. S2A=0.750073 RMSD=6.811e-09 RMSF=1.362e-06 Thermal=0. Dipole=0.6082664,0.,0. PG=C02V [C2(P1),SGV(C2H2),X(H4)] 1 1. 1 1. 2 90. 3 C1P 1 C1PX 2 0. 0 3 C1P 1 C1PX 2 180. 0 4 H1AC 3 H1ACP 1 0. 0 4 H1BC 3 H1BCP 1 H1BCPX 0 4 H1BC 3 H1BCP 1 -H1BCPX 0 5 H1AC 3 H1ACP 1 0. 0 5 H1BC 3 H1BCP 1 H1BCPX 0 5 H1BC 3 H1BCP 1 -H1BCPX 0 Gaussian 03 7 C2V[C2(P),SGV(C2H2),X(H4)] UHF 6-31+G(d) Freq #N Geom=AllCheck Guess=Read SCRF=Check GenChk UHF/6-31+G(d) Freq 0 0 0 0 0 0 0 0 0 54.995160999999996 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:9nP2CCHHHHHH/rB:s1;s1;s2;s2;s2;s3;s3;s3;/rC:1,0,0;2.2078,0,1.4103;2.2078,0,-1.4103;1.6757,0,2.3549;2.8462,-.8791,1.3802;2.8462,.8791,1.3802;1.6757,0,-2.3549;2.8462,.8791,-1.3802;2.8462,-.8791,-1.3802; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk UHF/6-31+G(d) Freq 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3 2/14=103,40=1/2 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,70=2,71=2/1,2,3 4/5=1,7=2/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 10/13=10/2 11/6=2,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1,46=1/3 99//99 PMe2_C2v Z-Matrix taken from the checkpoint file: PMe2_C2v.chk Charge = 0 Multiplicity = 2 X X,1,1. P,1,1.,2,90. C,3,C1P,1,C1PX,2,0.,0 C,3,C1P,1,C1PX,2,180.,0 H,4,H1AC,3,H1ACP,1,0.,0 H,4,H1BC,3,H1BCP,1,H1BCPX,0 H,4,H1BC,3,H1BCP,1,-H1BCPX,0 H,5,H1AC,3,H1ACP,1,0.,0 H,5,H1BC,3,H1BCP,1,H1BCPX,0 H,5,H1BC,3,H1BCP,1,-H1BCPX,0 Variables: C1P=1.85681316 H1AC=1.08422341 H1BC=1.0868766 C1PX=130.57879325 H1ACP=110.02911581 H1BCP=111.16430528 H1BCPX=119.84631445 Recover connectivity data from disk. Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.26992 0.38990 0.73584 1.02342 1.17336 1.40723 1.54444 Angle between quadratic step and forces= 39.57 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000004 0.000012 0.000006 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.054353e-11 Optimization completed. -- Stationary point found. 1 0.000000 1.856813 0.000000 1.856813 2.820544 0.000000 2.449965 1.084223 3.802623 0.000000 2.467047 1.086877 2.994504 1.758712 0.000000 2.467047 1.086877 2.994504 1.758712 1.758259 0.000000 2.449965 3.802623 1.084223 4.709872 4.011742 4.011742 0.000000 2.467047 2.994504 1.086877 4.011742 3.272787 2.760372 1.758712 0.000000 2.467047 2.994504 1.086877 4.011742 2.760372 3.272787 1.758712 1.758259 0.000000 C2H6P(2) C2V 4 C2V 4 0 0 0 0 0 0 0 0 0 54.995160999999996 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:9nP2CCHHHHHH/rB:s1;s1;s2;s2;s2;s3;s3;s3;/rC:0,0,.704;0,1.4103,-.5039;0,-1.4103,-.5039;0,2.3549,.0282;.8791,1.3802,-1.1423;-.8791,1.3802,-1.1423;0,-2.3549,.0282;-.8791,-1.3802,-1.1423;.8791,-1.3802,-1.1423; 17.1995770 7.2501504 5.4424992 1 -419.931853157 0.7660 0.7660 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 39.767 0.000 51.772 0.000 0.000 45.038 33.733 0.000 40.007 0.000 0.000 36.913 1 2 3 4 5 6 7 8 9 P C C H H H H H H 31 13 13 1 1 1 1 1 1 0.17948 -0.01775 -0.01775 0.00038 0.01198 0.01198 0.00038 0.01198 0.01198 325.05506 -19.95035 -19.95035 1.68892 53.56342 53.56342 1.68892 53.56342 53.56342 115.98772 -7.11878 -7.11878 0.60265 19.11276 19.11276 0.60265 19.11276 19.11276 108.42670 -6.65472 -6.65472 0.56336 17.86683 17.86683 0.56336 17.86683 17.86683 1 2 3 4 5 6 7 8 9 2.668414 0.012879 0.012879 -0.003174 -0.005539 -0.005539 -0.003174 -0.005539 -0.005539 -1.229263 -0.006814 -0.006814 0.008692 0.000734 0.000734 0.008692 0.000734 0.000734 -1.439150 -0.006065 -0.006065 -0.005518 0.004805 0.004805 -0.005518 0.004805 0.004805 1 2 3 4 5 6 7 8 9 0.000000 0.000000 0.000000 0.000000 0.001937 -0.001937 0.000000 0.001937 -0.001937 0.000000 0.000000 0.000000 0.000000 -0.002292 0.002292 0.000000 0.002292 -0.002292 0.000000 0.004615 -0.004615 -0.006605 -0.008845 -0.008845 0.006605 0.008845 0.008845 PT53S 2011-05-26T14:15:56.000 -79.93493 -11.22582 -11.22581 -7.48414 -5.38905 -5.37547 -5.37338 -1.00864 -0.94118 -0.74161 -0.59565 -0.58801 -0.56207 -0.55959 -0.46579 -0.38273 -0.33052 0.06292 0.07302 0.09572 0.09959 0.12714 0.12913 0.13942 0.14046 0.14677 0.16355 0.20494 0.21103 0.25798 0.27957 0.31692 0.31762 0.33968 0.40285 0.46340 0.49244 0.58091 0.59816 0.62227 0.63403 0.75021 0.79070 0.79610 0.87878 0.89334 1.02994 1.05283 1.05915 1.06515 1.10636 1.22126 1.22194 1.22788 1.24996 1.27906 1.39225 1.40802 1.47340 1.56910 1.97109 1.98181 2.02600 2.05981 2.44769 2.56488 2.59188 2.62723 2.63825 2.64489 3.87785 4.64084 4.67642 -79.92778 -11.22713 -11.22712 -7.47561 -5.37060 -5.37000 -5.35684 -0.99380 -0.94068 -0.68510 -0.58661 -0.57649 -0.55889 -0.55162 -0.46282 -0.36033 0.05208 0.06495 0.07385 0.09840 0.11899 0.12936 0.13135 0.14117 0.14122 0.15964 0.16455 0.20587 0.21466 0.26352 0.31419 0.32838 0.32917 0.34868 0.40254 0.46513 0.49556 0.62153 0.63121 0.64289 0.65322 0.75193 0.82608 0.82865 0.87852 0.89935 1.05559 1.05704 1.05937 1.09959 1.15958 1.22827 1.22921 1.23057 1.25385 1.28042 1.39383 1.41051 1.48386 1.57185 1.96884 1.98304 2.02876 2.05860 2.44825 2.56484 2.59275 2.62637 2.63756 2.64588 3.89267 4.64031 4.67595 2-B1. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 P C C H H H H H H 0.308886 -0.800238 -0.800238 0.218083 0.213856 0.213856 0.218083 0.213856 0.213856 0.00000 1 2 3 4 5 6 7 8 9 P C C H H H H H H 1.180864 -0.142063 -0.142063 0.001781 0.024925 0.024925 0.001781 0.024925 0.024925 1.00000 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.4392 -1.2293 2.6684 -311.121 -265.747 576.868 -111.016 -94.825 205.841 -103.779 -88.644 192.422 1 P 31 0.0 0.7351 -0.6779 0.0 0.6779 0.7351 1.0 0.0 0.0 -0.0111 -0.0018 0.0129 -1.485 -0.243 1.728 -0.53 -0.087 0.617 -0.496 -0.081 0.576 2 C 13 0.0 0.7351 0.6779 0.0 -0.6779 0.7351 1.0 0.0 0.0 -0.0111 -0.0018 0.0129 -1.485 -0.243 1.728 -0.53 -0.087 0.617 -0.496 -0.081 0.576 3 C 13 0.0 0.3658 0.9307 1.0 0.0 0.0 0.0 0.9307 -0.3658 -0.0081 -0.0032 0.0113 -4.329 -1.693 6.023 -1.545 -0.604 2.149 -1.444 -0.565 2.009 4 H 1 -0.2826 0.7786 0.5602 0.9449 0.1253 0.3025 -0.1654 -0.6148 0.7711 -0.0063 -0.006 0.0123 -3.379 -3.21 6.589 -1.206 -1.145 2.351 -1.127 -1.071 2.198 5 H 1 0.2826 0.7786 0.5602 0.9449 -0.1253 -0.3025 0.1654 -0.6148 0.7711 -0.0063 -0.006 0.0123 -3.379 -3.21 6.589 -1.206 -1.145 2.351 -1.127 -1.071 2.198 6 H 1 0.0 -0.3658 0.9307 1.0 0.0 0.0 0.0 0.9307 0.3658 -0.0081 -0.0032 0.0113 -4.329 -1.693 6.023 -1.545 -0.604 2.149 -1.444 -0.565 2.009 7 H 1 -0.2826 0.7786 -0.5602 0.9449 0.1253 -0.3025 0.1654 0.6148 0.7711 -0.0063 -0.006 0.0123 -3.379 -3.21 6.589 -1.206 -1.145 2.351 -1.127 -1.071 2.198 8 H 1 -1.0883 -0.0263 -0.0236 0.0048 0.7036 0.8724 149.1118 182.1529 282.7781 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A2|B1|A1|A1|B2|B1|A2|B2|A1|B2|A1|B2|A2|A1|B1|B2|A1|A2|B1|A1|B2 149.1118 182.1529 282.7781 715.7048 753.2122 888.0019 896.2210 910.5933 1069.7370 1467.2752 1484.1574 1596.8165 1601.6086 1608.2543 1614.5676 3187.4983 3189.0795 3250.3926 3252.1764 3279.4502 3279.9355 1.0285 1.1136 2.4670 4.5871 4.9792 1.1974 1.1671 1.1925 1.3821 1.2051 1.1953 1.0542 1.0565 1.0473 1.0532 1.0356 1.0348 1.1027 1.1019 1.1014 1.1008 0.0135 0.0218 0.1162 1.3844 1.6644 0.5563 0.5523 0.5826 0.9319 1.5286 1.5513 1.5838 1.5968 1.5960 1.6177 6.1991 6.2008 6.8639 6.8665 6.9789 6.9776 0.0000 0.0838 1.1202 5.8148 19.1077 0.3742 0.0000 0.9206 32.7170 0.7372 3.7868 10.1142 0.0000 3.3302 21.9465 24.5323 28.9024 0.0000 41.3439 13.5366 22.0436 0.0671 0.0088 2.0740 31.7455 22.5150 0.1940 0.9972 0.0220 2.0464 0.0092 5.2869 0.7452 25.8160 20.3186 0.0052 0.4215 225.2071 10.7703 128.4176 130.2120 54.3209 0.7500 0.7500 0.5739 0.1711 0.7500 0.7500 0.7500 0.7500 0.7119 0.7500 0.0061 0.7500 0.7500 0.6716 0.7500 0.7500 0.0018 0.7500 0.7500 0.6747 0.7500 0.8571 0.8571 0.7293 0.2921 0.8571 0.8571 0.8571 0.8571 0.8317 0.8571 0.0121 0.8571 0.8571 0.8036 0.8571 0.8571 0.0036 0.8571 0.8571 0.8058 0.8571 0.00 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.36 0.00 0.00 0.25 0.21 0.29 0.25 -0.21 -0.29 0.36 0.00 0.00 -0.25 -0.21 0.29 -0.25 0.21 -0.29 0.05 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.46 0.00 0.00 0.14 0.26 0.24 0.14 -0.26 -0.24 -0.46 0.00 0.00 0.14 0.26 -0.24 0.14 -0.26 0.24 0.00 0.00 0.12 0.00 -0.19 -0.10 0.00 0.19 -0.10 0.00 -0.04 -0.37 0.00 -0.38 -0.10 0.00 -0.38 -0.10 0.00 0.04 -0.37 0.00 0.38 -0.10 0.00 0.38 -0.10 0.00 0.00 0.20 0.00 0.27 -0.19 0.00 -0.27 -0.19 0.00 0.36 -0.35 0.00 0.16 -0.19 0.00 0.16 -0.19 0.00 -0.36 -0.35 0.00 -0.16 -0.19 0.00 -0.16 -0.19 0.00 0.23 0.00 0.00 -0.23 0.23 0.00 -0.23 -0.23 0.00 -0.16 0.10 -0.01 -0.34 0.23 0.01 -0.34 0.23 0.00 -0.16 -0.10 -0.01 -0.34 -0.23 0.01 -0.34 -0.23 0.03 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 0.20 0.00 0.00 0.14 -0.33 0.31 0.14 0.33 -0.31 0.20 0.00 0.00 0.14 -0.33 -0.31 0.14 0.33 0.31 0.00 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 -0.20 0.00 0.00 -0.13 0.34 -0.31 -0.13 -0.34 0.31 0.20 0.00 0.00 0.13 -0.34 -0.31 0.13 0.34 0.31 0.00 -0.03 0.00 0.00 0.06 0.06 0.00 0.06 -0.06 0.00 0.33 -0.43 -0.03 -0.31 0.03 0.03 -0.31 0.03 0.00 0.33 0.43 -0.03 -0.31 -0.03 0.03 -0.31 -0.03 0.00 0.00 0.05 0.00 -0.07 -0.09 0.00 0.07 -0.09 0.00 -0.33 0.39 0.04 0.33 -0.05 -0.04 0.33 -0.05 0.00 0.33 0.39 -0.04 -0.33 -0.05 0.04 -0.33 -0.05 0.00 0.00 0.00 0.00 0.07 -0.06 0.00 0.07 0.06 0.00 -0.18 0.36 0.15 -0.33 0.19 -0.15 -0.33 0.19 0.00 -0.18 -0.36 0.15 -0.33 -0.19 -0.15 -0.33 -0.19 0.00 0.00 0.00 0.00 -0.07 0.06 0.00 0.07 0.06 0.00 0.18 -0.35 -0.16 0.32 -0.20 0.16 0.32 -0.20 0.00 -0.18 -0.35 0.16 -0.32 -0.20 -0.16 -0.32 -0.20 0.00 0.00 0.00 0.00 0.03 0.03 0.00 0.03 -0.03 0.00 -0.10 0.24 -0.27 -0.15 -0.34 0.27 -0.15 -0.34 0.00 -0.10 -0.24 -0.27 -0.15 0.34 0.27 -0.15 0.34 0.00 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.52 0.00 0.00 -0.04 -0.32 -0.09 -0.04 0.32 0.09 0.52 0.00 0.00 0.04 0.32 -0.09 0.04 -0.32 0.09 0.00 0.00 0.01 0.00 0.03 0.03 0.00 -0.03 0.03 0.00 -0.12 0.26 -0.26 -0.16 -0.34 0.26 -0.16 -0.34 0.00 0.12 0.26 0.26 0.16 -0.34 -0.26 0.16 -0.34 0.00 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.52 0.00 0.00 0.04 0.32 0.08 0.04 -0.32 -0.08 0.52 0.00 0.00 0.04 0.32 -0.08 0.04 -0.32 0.08 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 -0.02 -0.03 0.00 0.25 0.15 0.37 -0.02 -0.26 -0.37 -0.02 -0.26 0.00 0.25 -0.15 0.37 -0.02 0.26 -0.37 -0.02 0.26 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 -0.02 -0.03 0.00 -0.26 -0.16 -0.37 0.02 0.26 0.37 0.02 0.26 0.00 0.26 -0.16 0.37 -0.02 0.26 -0.37 -0.02 0.26 0.00 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 0.40 -0.02 -0.30 0.40 0.02 0.30 0.01 0.00 0.00 -0.40 0.02 -0.30 -0.40 -0.02 0.30 0.00 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 -0.40 0.02 0.30 -0.40 -0.02 -0.30 0.01 0.00 0.00 -0.40 0.02 -0.30 -0.40 -0.02 0.30 0.00 0.00 0.00 0.00 -0.05 -0.05 0.00 0.05 -0.05 0.00 0.55 0.32 -0.18 0.00 0.12 0.18 0.00 0.12 0.00 -0.55 0.32 0.18 0.00 0.12 -0.18 0.00 0.12 0.00 0.00 0.00 0.00 -0.05 -0.05 0.00 -0.05 0.05 0.00 0.56 0.32 -0.17 0.00 0.11 0.17 0.00 0.11 0.00 0.56 -0.32 -0.17 0.00 -0.11 0.17 0.00 -0.11 15 6 6 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 15 6 6 1 1 1 1 1 1 30.97376 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 61.02071 104.92939 248.92466 331.60155 0.0 0.0 1.0 1.0 0.0 0.0 0.0 1.0 0.0 asymmetric 2 0.82545 0.34795 0.26120 17.19958 7.25015 5.44250 207305.2 214.54 262.08 406.85 1029.74 1083.70 1277.64 1289.46 1310.14 1539.11 2111.08 2135.37 2297.46 2304.35 2313.92 2323.00 4586.09 4588.37 4676.58 4679.15 4718.39 4719.09 0.078958 0.083881 0.084826 0.051798 -419.852895 -419.847972 -419.847027 -419.880055 52.636 15.150 69.513 0.000 0.000 1.377 0.889 2.981 38.246 0.889 2.981 22.298 50.859 9.188 7.592 1 0.618 1.904 2.684 2 0.630 1.864 2.306 3 0.682 1.706 1.517 0.149534e-23 -23.825260 -54.859688 0.311172e+13 12.493000 28.766197 0.239570e-35 -35.620568 -82.019389 1 0.136019e+01 0.133600 0.307626 2 0.110183e+01 0.042113 0.096969 3 0.678903e+00 -0.168192 -0.387277 0.498531e+01 0.697692 1.606496 1 0.194918e+01 0.289852 0.667409 2 0.170997e+01 0.232988 0.536474 3 0.134315e+01 0.128126 0.295021 0.200000e+01 0.301030 0.693147 0.187358e+08 7.272671 16.745944 0.166574e+05 4.221607 9.720610 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -1.5461 1.5461 -28.0184 -26.7657 -30.8957 0.0000 0.0000 0.0000 0.5415 1.7942 -2.3357 0.0000 0.0000 0.0000 0.0000 0.0000 -7.4509 0.0000 0.0000 -3.4573 0.0000 0.0000 2.2950 0.0000 -50.7990 -242.8187 -132.6012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -50.2918 -28.4776 -62.6417 0.0000 0.0000 0.0000 (A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(B1)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(A2)|(B1)|(B2)|(B2)|(A1)|(B1)|(A1)|(A1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(B1)|(A2)|(B2)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(A1)|(B2)|Beta|Orbitals: (B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A2)|(A1)|(B1)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(A2)|(B1)|(B2)|(B2)|(A1)|(A1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(B2)|(A2)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(A1)|(B2) (A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1) (A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1) GINC-CL001 CPYE 2011-05-26T00:00:00.000 1 PMe2_C2v 0 2 C1P=1.85681316 H1AC=1.08422341 H1BC=1.0868766 C1PX=130.57879325 H1ACP=110.02911581 H1BCP=111.16430528 H1BCPX=119.84631445 Version=AM64L-G03RevD.02 State=2-B1 HF=-419.9318532 S2=0.766022 S2-1=0. S2A=0.750073 RMSD=1.226e-09 RMSF=1.361e-06 ZeroPoint=0.0789584 Thermal=0.0838815 Dipole=0.6082664,0.,0. DipoleDeriv=0.5404259,0.,0.,0.,-0.2583067,0.,0.,0.,0.4076829,-0.2217236,0.,-0.2105562,0.,0.1748353,-0.0000001,0.0153844,0.,-0.1172579,-0.2217235,0.,0.210556,0.0000002,0.1748355,-0.0000003,-0.0153843,0.0000002,-0.117258,0.0377648,0.,0.0769122,0.,0.0804756,0.,0.06143,0.,-0.1248691,-0.0431271,0.0729712,-0.0726153,0.1133748,-0.0630789,0.0107225,-0.0359415,-0.054734,0.0191428,-0.0431272,-0.0729712,-0.0726153,-0.1133749,-0.0630788,-0.0107224,-0.0359416,0.0547339,0.0191429,0.0377649,0.,-0.0769122,0.,0.0804756,0.,-0.0614301,0.,-0.1248689,-0.0431272,-0.0729714,0.0726153,-0.1133749,-0.0630789,0.0107226,0.0359416,-0.0547341,0.0191428,-0.0431272,0.0729714,0.0726153,0.1133747,-0.0630789,-0.0107224,0.0359415,0.054734,0.0191428 Polar=45.0375886,0.0000002,39.76684,0.,-0.0000007,51.7722231 PolarDeriv=-11.7061785,-0.0000035,2.6522191,0.0000016,-0.0000033,-8.7060423,0.0000024,-2.3373877,-0.0000052,0.0000016,-0.0000015,-0.0000034,0.0000111,-0.0000056,0.0000263,-11.4000553,0.0000043,0.0000218,-0.125812,0.0000063,-4.3588735,2.2745562,-0.0000051,8.3871377,-0.0000006,-5.5498375,0.0000027,0.0000002,-1.7440235,-0.0000006,4.0083133,0.000003,0.8445521,7.2044275,0.0000002,2.2072076,-0.1258136,-0.0000045,-4.3588621,-2.274549,0.,8.3871554,0.0000074,-5.5498314,-0.000012,-0.0000011,1.7440145,0.0000042,-4.0083227,-0.0000014,-0.8445709,7.2044393,-0.0000022,-2.2072222,-1.3937882,0.0000004,0.1600546,2.1142604,0.0000012,-3.5197167,-0.0000006,-0.1643022,0.,0.0000022,1.9947409,-0.0000023,0.2364137,0.0000014,0.2325019,-2.6093261,0.0000007,9.1441862,3.6863456,-2.5583746,1.4363476,0.9324061,-0.5552674,-0.2572052,-2.8362781,3.4414185,-4.6647811,-1.3061251,1.2323143,-1.4473751,-0.6495063,0.083147,-0.3067511,0.5524591,-1.4008632,0.3039236,3.6863507,2.5583756,1.4363487,0.9324077,0.5552677,-0.2572117,2.8362757,3.4414189,4.6647818,1.3061239,1.2323102,1.4473779,-0.6495055,-0.0831459,-0.3067535,0.5524572,1.4008617,0.3039265,-1.3937861,0.,0.1600579,-2.1142614,0.0000007,-3.5197161,-0.0000014,-0.1643021,0.0000029,0.0000015,-1.9947379,-0.0000006,-0.236413,0.0000009,-0.2325012,-2.6093271,-0.0000009,-9.1441872,3.6863471,2.5583762,1.4363405,-0.9324101,-0.5552681,-0.2572102,2.8362779,3.4414117,4.664787,-1.3061281,-1.2323063,1.447379,0.6495062,0.0831497,0.3067514,0.5524576,1.4008666,-0.3039277,3.6863457,-2.5583749,1.4363403,-0.9324089,0.5552665,-0.2572114,-2.8362784,3.4414153,-4.6647862,1.3061277,-1.2323083,-1.4473777,0.6495076,-0.0831496,0.3067524,0.5524556,-1.4008669,-0.3039254 HyperPolar=-111.6931521,0.0000292,-62.4444444,-0.0002476,0.0000266,-0.0000273,-0.0000063,-29.6079713,0.0000596,0.0000895 PG=C02V [C2(P1),SGV(C2H2),X(H4)] NImag=0 1 1. 1 1. 2 90. 3 C1P 1 C1PX 2 0. 0 3 C1P 1 C1PX 2 180. 0 4 H1AC 3 H1ACP 1 0. 0 4 H1BC 3 H1BCP 1 H1BCPX 0 4 H1BC 3 H1BCP 1 -H1BCPX 0 5 H1AC 3 H1ACP 1 0. 0 5 H1BC 3 H1BCP 1 H1BCPX 0 5 H1BC 3 H1BCP 1 -H1BCPX 0 Gaussian 03 26-May-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 UB3LYP 6-31G(d) FOpt #N ub3lyp/6-31g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 54.995160999999996 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:9nP2CCHHHHHH/rB:s1;s1;s2;s2;s2;s3;s3;s3;/rC:0,0,.704;0,1.4103,-.5039;0,-1.4103,-.5039;0,2.3549,.0282;.8791,1.3802,-1.1423;-.8791,1.3802,-1.1423;0,-2.3549,.0282;-.8791,-1.3802,-1.1423;.8791,-1.3802,-1.1423; mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PMe2_C2v.chk #N ub3lyp/6-31g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 1/10=3,14=-1,18=40,26=3,29=7,38=1/1,3 2/14=103,29=3,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3 4/5=1,7=2/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/14=-1,18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99//99 2/29=3/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3 4/5=5,7=2,16=3/1 5/5=2,38=5/2 7//1,2,3,16 1/14=-1,18=40/3(-5) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Berny optimization. 3.00e-01 1.00e-07 1.00e-06 20 100 Berny optimization. local minimum Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.27009 0.36098 0.72446 1.02342 1.17124 1.38250 1.52373 0.00000000e+00 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000020 0.000089 0.000042 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.718908e-09 Optimization completed. -- Stationary point found. 1 17.1995770 7.2501504 5.4424992 0 0 0 0 0 0 0 0 0 54.995160999999996 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:9nP2CCHHHHHH/rB:s1;s1;s2;s2;s2;s3;s3;s3;/rC:0,0,.7116;0,1.4141,-.5091;0,-1.4141,-.5091;0,2.3676,.0277;.8868,1.382,-1.1552;-.8868,1.382,-1.1552;0,-2.3676,.0277;-.8868,-1.382,-1.1552;.8868,-1.382,-1.1552; 16.8410548 7.2033933 5.3863006 -77.07683 -10.18192 -10.18191 -6.54603 -4.71232 -4.70708 -4.70341 -0.74543 -0.69291 -0.53889 -0.43057 -0.42677 -0.40621 -0.40284 -0.33427 -0.26379 -0.20317 0.05259 0.08388 0.12013 0.13720 0.14559 0.16890 0.17282 0.18719 0.31185 0.33046 0.35879 0.36641 0.44682 0.49675 0.52868 0.59806 0.61710 0.77020 0.78568 0.78837 0.81102 0.82106 0.87446 0.87593 0.91349 0.91829 0.92582 0.96427 1.02224 1.18389 1.30169 1.67685 1.69243 1.72875 1.75931 2.10040 2.21005 2.23560 2.26989 2.27067 2.27132 3.49436 4.16422 4.21043 -77.07274 -10.18226 -10.18225 -6.54175 -4.70448 -4.70108 -4.69849 -0.73811 -0.69150 -0.51577 -0.42578 -0.42177 -0.40399 -0.39843 -0.33105 -0.25061 -0.08627 0.05877 0.09105 0.13047 0.14402 0.14852 0.17362 0.17417 0.18799 0.33015 0.36531 0.36631 0.37164 0.44798 0.51073 0.54926 0.59917 0.62131 0.77040 0.78959 0.80702 0.84157 0.85709 0.87516 0.88694 0.91758 0.92074 0.92934 0.97302 1.02586 1.19120 1.30252 1.67583 1.69398 1.73162 1.75917 2.10170 2.21097 2.23700 2.27065 2.27107 2.27148 3.50829 4.16450 4.21051 2-B1. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 P C C H H H H H H 0.248716 -0.645322 -0.645322 0.175819 0.172573 0.172573 0.175819 0.172573 0.172573 0.00000 0.0000 0.0000 -1.6134 1.6134 -27.3431 -25.5753 -29.5451 0.0000 0.0000 0.0000 0.1447 1.9126 -2.0573 0.0000 0.0000 0.0000 0.0000 0.0000 -6.6774 0.0000 0.0000 -3.1758 0.0000 0.0000 1.2651 0.0000 -47.2824 -230.6719 -122.3818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -47.9803 -26.3101 -59.2056 0.0000 0.0000 0.0000 0.7540 1 2 3 4 5 6 7 8 9 P C C H H H H H H 31 13 13 1 1 1 1 1 1 0.07982 -0.01033 -0.01033 0.00000 0.01270 0.01270 0.00000 0.01270 0.01270 144.56996 -11.61785 -11.61785 -0.02043 56.77722 56.77722 -0.02043 56.77722 56.77722 51.58616 -4.14554 -4.14554 -0.00729 20.25952 20.25952 -0.00729 20.25952 20.25952 48.22335 -3.87530 -3.87530 -0.00682 18.93884 18.93884 -0.00682 18.93884 18.93884 1 2 3 4 5 6 7 8 9 2.653838 0.015132 0.015132 -0.004277 -0.004012 -0.004012 -0.004277 -0.004012 -0.004012 -1.279879 -0.008052 -0.008052 0.009402 -0.000889 -0.000889 0.009402 -0.000889 -0.000889 -1.373959 -0.007080 -0.007080 -0.005125 0.004901 0.004901 -0.005125 0.004901 0.004901 1 2 3 4 5 6 7 8 9 0.000000 0.000000 0.000000 0.000000 0.001669 -0.001669 0.000000 0.001669 -0.001669 0.000000 0.000000 0.000000 0.000000 -0.004714 0.004714 0.000000 0.004714 -0.004714 0.000000 -0.004352 0.004352 -0.004835 -0.008065 -0.008065 0.004835 0.008065 0.008065 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.374 -1.2799 2.6538 -297.028 -276.689 573.717 -105.987 -98.73 204.716 -99.078 -92.294 191.371 1 P 31 0.0 0.7453 0.6667 0.0 -0.6667 0.7453 1.0 0.0 0.0 -0.0119 -0.0032 0.0151 -1.603 -0.428 2.031 -0.572 -0.153 0.725 -0.535 -0.143 0.677 2 C 13 0.0 0.7453 -0.6667 0.0 0.6667 0.7453 1.0 0.0 0.0 -0.0119 -0.0032 0.0151 -1.603 -0.428 2.031 -0.572 -0.153 0.725 -0.535 -0.143 0.677 3 C 13 0.0 0.2895 0.9572 1.0 0.0 0.0 0.0 0.9572 -0.2895 -0.0066 -0.0043 0.0109 -3.514 -2.282 5.797 -1.254 -0.814 2.068 -1.172 -0.761 1.934 4 H 1 0.531 0.6014 0.5969 0.7965 -0.5946 -0.1095 -0.2891 -0.5335 0.7948 -0.0074 -0.0046 0.012 -3.958 -2.46 6.418 -1.412 -0.878 2.29 -1.32 -0.82 2.141 5 H 1 -0.531 0.6014 0.5969 0.7965 0.5946 0.1095 0.2891 -0.5335 0.7948 -0.0074 -0.0046 0.012 -3.958 -2.46 6.418 -1.412 -0.878 2.29 -1.32 -0.82 2.141 6 H 1 0.0 -0.2895 0.9572 1.0 0.0 0.0 0.0 0.9572 0.2895 -0.0066 -0.0043 0.0109 -3.514 -2.282 5.797 -1.254 -0.814 2.068 -1.172 -0.761 1.934 7 H 1 0.531 0.6014 -0.5969 0.7965 -0.5946 0.1095 0.2891 0.5335 0.7948 -0.0074 -0.0046 0.012 -3.958 -2.46 6.418 -1.412 -0.878 2.29 -1.32 -0.82 2.141 8 H 1 1 2 3 4 5 6 7 8 9 15 6 6 1 1 1 1 1 1 -0.006495834 0.000000000 0.000000000 -0.002173192 0.000000000 -0.002722774 -0.002173192 0.000000000 0.002722774 -0.003735635 0.000000000 0.005682680 0.004578372 -0.005677810 -0.000180251 0.004578372 0.005677810 -0.000180251 -0.003735635 0.000000000 -0.005682680 0.004578372 0.005677810 0.000180251 0.004578372 -0.005677810 0.000180251 0.006495834 0.003711294 0.7540 8 -421.146625274 0.7540 0.7540 1 2 3 4 5 6 7 8 9 P C C H H H H H H 31 13 13 1 1 1 1 1 1 0.07865 -0.01075 -0.01075 0.00001 0.01253 0.01253 0.00001 0.01253 0.01253 142.44378 -12.08295 -12.08295 0.06445 56.00948 56.00948 0.06445 56.00948 56.00948 50.82748 -4.31150 -4.31150 0.02300 19.98557 19.98557 0.02300 19.98557 19.98557 47.51413 -4.03044 -4.03044 0.02150 18.68275 18.68275 0.02150 18.68275 18.68275 1 2 3 4 5 6 7 8 9 2.653609 0.014436 0.014436 -0.004222 -0.004008 -0.004008 -0.004222 -0.004008 -0.004008 -1.279815 -0.007786 -0.007786 0.009274 -0.000888 -0.000888 0.009274 -0.000888 -0.000888 -1.373795 -0.006650 -0.006650 -0.005051 0.004897 0.004897 -0.005051 0.004897 0.004897 1 2 3 4 5 6 7 8 9 0.000000 0.000000 0.000000 0.000000 0.001693 -0.001693 0.000000 0.001693 -0.001693 0.000000 0.000000 0.000000 0.000000 -0.004552 0.004552 0.000000 0.004552 -0.004552 0.000000 -0.003939 0.003939 -0.004892 -0.007940 -0.007940 0.004892 0.007940 0.007940 PT81.100S 2011-05-26T14:17:46.000 1 2 3 4 5 6 7 8 9 P C C H H H H H H 0.992999 -0.040432 -0.040432 -0.000028 0.021981 0.021981 -0.000028 0.021981 0.021981 1.00000 -77.07872 -10.18546 -10.18545 -6.54754 -4.71383 -4.70861 -4.70498 -0.74156 -0.68906 -0.53800 -0.42744 -0.42434 -0.40428 -0.39984 -0.33215 -0.26515 -0.20428 0.04946 0.08201 0.11750 0.13503 0.14334 0.16597 0.16982 0.18447 0.31111 0.32963 0.35701 0.36504 0.44861 0.49911 0.52902 0.59899 0.61643 0.77076 0.78441 0.78928 0.81011 0.81639 0.86788 0.86801 0.90624 0.91038 0.91909 0.95316 1.00933 1.18219 1.29937 1.67805 1.69248 1.72763 1.75658 2.09059 2.19890 2.22137 2.25530 2.25608 2.25675 3.49045 4.15826 4.20426 -77.07463 -10.18581 -10.18581 -6.54326 -4.70600 -4.70264 -4.69999 -0.73421 -0.68773 -0.51469 -0.42340 -0.41874 -0.40207 -0.39553 -0.32895 -0.25213 -0.08734 0.05570 0.08919 0.12825 0.14104 0.14629 0.17061 0.17112 0.18527 0.32939 0.36381 0.36553 0.37034 0.44980 0.51329 0.54968 0.60002 0.62027 0.77097 0.78904 0.80701 0.84085 0.85108 0.86856 0.87992 0.91014 0.91294 0.92260 0.96280 1.01292 1.18944 1.30012 1.67697 1.69384 1.73028 1.75636 2.09188 2.19974 2.22269 2.25600 2.25646 2.25680 3.50441 4.15849 4.20428 2-B1. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 P C C H H H H H H 0.253683 -0.642052 -0.642052 0.173686 0.170762 0.170762 0.173686 0.170762 0.170762 0.00000 1 2 3 4 5 6 7 8 9 P C C H H H H H H 0.993739 -0.041152 -0.041152 0.000028 0.022128 0.022128 0.000028 0.022128 0.022128 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.3738 -1.2798 2.6536 -296.992 -276.675 573.667 -105.974 -98.725 204.699 -99.066 -92.289 191.355 1 P 31 0.0 0.7559 0.6547 0.0 -0.6547 0.7559 1.0 0.0 0.0 -0.0112 -0.0032 0.0144 -1.503 -0.435 1.937 -0.536 -0.155 0.691 -0.501 -0.145 0.646 2 C 13 0.0 0.7559 -0.6547 0.0 0.6547 0.7559 1.0 0.0 0.0 -0.0112 -0.0032 0.0144 -1.503 -0.435 1.937 -0.536 -0.155 0.691 -0.501 -0.145 0.646 3 C 13 0.0 0.2952 0.9554 1.0 0.0 0.0 0.0 0.9554 -0.2952 -0.0066 -0.0042 0.0108 -3.502 -2.253 5.754 -1.249 -0.804 2.053 -1.168 -0.751 1.919 4 H 1 0.5254 0.6074 0.5958 0.8016 -0.5882 -0.1072 -0.2854 -0.5339 0.7959 -0.0072 -0.0046 0.0119 -3.848 -2.477 6.325 -1.373 -0.884 2.257 -1.284 -0.826 2.11 5 H 1 -0.5254 0.6074 0.5958 0.8016 0.5882 0.1072 0.2854 -0.5339 0.7959 -0.0072 -0.0046 0.0119 -3.848 -2.477 6.325 -1.373 -0.884 2.257 -1.284 -0.826 2.11 6 H 1 0.0 -0.2952 0.9554 1.0 0.0 0.0 0.0 0.9554 0.2952 -0.0066 -0.0042 0.0108 -3.502 -2.253 5.754 -1.249 -0.804 2.053 -1.168 -0.751 1.919 7 H 1 0.5254 0.6074 -0.5958 0.8016 -0.5882 0.1072 0.2854 0.5339 0.7959 -0.0072 -0.0046 0.0119 -3.848 -2.477 6.325 -1.373 -0.884 2.257 -1.284 -0.826 2.11 8 H 1 0.0000 0.0000 -1.5686 1.5686 -27.4051 -25.6941 -29.5282 0.0000 0.0000 0.0000 0.1374 1.8484 -1.9858 0.0000 0.0000 0.0000 0.0000 0.0000 -6.5032 0.0000 0.0000 -3.1494 0.0000 0.0000 1.3708 0.0000 -47.7077 -233.2031 -124.1524 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -48.5172 -26.5922 -59.9286 0.0000 0.0000 0.0000 (B2)|(A1)|(A1)|(A1)|(B1)|(A2)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(A1)|(B2)|Beta|Orbitals: (B1)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A2)|(B1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(A1)|(B2)|(A2)|(A1)|(A1)|(B2) (B2)|(A1)|(A1)|(A1)|(B1)|(A2)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(A1)|(B2)|Beta|Orbitals: (B1)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A2)|(B1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(A1)|(B2)|(A2)|(A1)|(A1)|(B2) (A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1) (A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1) (A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1) (A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1) GINC-CL001 CPYE 2011-05-26T00:00:00.000 1 PMe2_C2v 0 2 C1P=1.86805672 H1AC=1.09420938 H1BC=1.09768365 C1PX=130.80199887 H1ACP=109.82317415 H1BCP=111.25496122 H1BCPX=119.90599044 Version=AM64L-G03RevD.02 State=2-B1 HF=-421.1466253 S2=0.753989 S2-1=0. S2A=0.750006 RMSD=2.304e-09 RMSF=1.008e-05 Thermal=0. Dipole=0.617153,0.,0. PG=C02V [C2(P1),SGV(C2H2),X(H4)] 1 1. 1 1. 2 90. 3 C1P 1 C1PX 2 0. 0 3 C1P 1 C1PX 2 180. 0 4 H1AC 3 H1ACP 1 0. 0 4 H1BC 3 H1BCP 1 H1BCPX 0 4 H1BC 3 H1BCP 1 -H1BCPX 0 5 H1AC 3 H1ACP 1 0. 0 5 H1BC 3 H1BCP 1 H1BCPX 0 5 H1BC 3 H1BCP 1 -H1BCPX 0 Gaussian 03 7 C2V[C2(P),SGV(C2H2),X(H4)] UB3LYP 6-31G(d) Freq #N Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/6-31G(d) Freq 0 0 0 0 0 0 0 0 0 54.995160999999996 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:9nP2CCHHHHHH/rB:s1;s1;s2;s2;s2;s3;s3;s3;/rC:1,0,0;2.2207,0,1.4141;2.2207,0,-1.4141;1.6839,0,2.3676;2.8668,-.8868,1.382;2.8668,.8868,1.382;1.6839,0,-2.3676;2.8668,.8868,-1.382;2.8668,-.8868,-1.382; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/6-31G(d) Freq 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3 2/14=103,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3 4/5=1,7=2/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1,46=1/3 99//99 PMe2_C2v Z-Matrix taken from the checkpoint file: PMe2_C2v.chk Charge = 0 Multiplicity = 2 X X,1,1. P,1,1.,2,90. C,3,C1P,1,C1PX,2,0.,0 C,3,C1P,1,C1PX,2,180.,0 H,4,H1AC,3,H1ACP,1,0.,0 H,4,H1BC,3,H1BCP,1,H1BCPX,0 H,4,H1BC,3,H1BCP,1,-H1BCPX,0 H,5,H1AC,3,H1ACP,1,0.,0 H,5,H1BC,3,H1BCP,1,H1BCPX,0 H,5,H1BC,3,H1BCP,1,-H1BCPX,0 Variables: C1P=1.86805672 H1AC=1.09420938 H1BC=1.09768365 C1PX=130.80199887 H1ACP=109.82317415 H1BCP=111.25496122 H1BCPX=119.90599044 Recover connectivity data from disk. Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.23062 0.32394 0.66889 0.88700 1.02254 1.24268 1.39527 Angle between quadratic step and forces= 24.21 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000020 0.000103 0.000049 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.187743e-09 Optimization completed. -- Stationary point found. 1 0.000000 1.868057 0.000000 1.868057 2.828134 0.000000 2.464402 1.094209 3.819560 0.000000 2.486214 1.097684 3.003640 1.776782 0.000000 2.486214 1.097684 3.003640 1.776782 1.773591 0.000000 2.464402 3.819560 1.094209 4.735187 4.030506 4.030506 0.000000 2.486214 3.003640 1.097684 4.030506 3.284096 2.763994 1.776782 0.000000 2.486214 3.003640 1.097684 4.030506 2.763994 3.284096 1.776782 1.773591 0.000000 C2H6P(2) C2V 4 C2V 4 0 0 0 0 0 0 0 0 0 54.995160999999996 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:9nP2CCHHHHHH/rB:s1;s1;s2;s2;s2;s3;s3;s3;/rC:0,0,.7116;0,1.4141,-.5091;0,-1.4141,-.5091;0,2.3676,.0277;.8868,1.382,-1.1552;-.8868,1.382,-1.1552;0,-2.3676,.0277;-.8868,-1.382,-1.1552;.8868,-1.382,-1.1552; 16.8410548 7.2033933 5.3863006 1 -421.146625274 0.7540 0.7540 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 34.710 0.000 50.183 0.000 0.000 41.982 48.923 0.000 66.559 0.000 0.000 57.488 1 2 3 4 5 6 7 8 9 P C C H H H H H H 31 13 13 1 1 1 1 1 1 0.07865 -0.01075 -0.01075 0.00001 0.01253 0.01253 0.00001 0.01253 0.01253 142.44375 -12.08295 -12.08295 0.06445 56.00948 56.00948 0.06445 56.00948 56.00948 50.82747 -4.31150 -4.31150 0.02300 19.98557 19.98557 0.02300 19.98557 19.98557 47.51412 -4.03044 -4.03044 0.02150 18.68275 18.68275 0.02150 18.68275 18.68275 1 2 3 4 5 6 7 8 9 2.653609 0.014436 0.014436 -0.004222 -0.004008 -0.004008 -0.004222 -0.004008 -0.004008 -1.279815 -0.007786 -0.007786 0.009274 -0.000888 -0.000888 0.009274 -0.000888 -0.000888 -1.373795 -0.006650 -0.006650 -0.005051 0.004897 0.004897 -0.005051 0.004897 0.004897 1 2 3 4 5 6 7 8 9 0.000000 0.000000 0.000000 0.000000 0.001693 -0.001693 0.000000 0.001693 -0.001693 0.000000 0.000000 0.000000 0.000000 -0.004552 0.004552 0.000000 0.004552 -0.004552 0.000000 -0.003939 0.003939 -0.004892 -0.007940 -0.007940 0.004892 0.007940 0.007940 PT55.800S 2011-05-26T14:19:03.000 -77.07872 -10.18546 -10.18545 -6.54754 -4.71383 -4.70861 -4.70498 -0.74156 -0.68906 -0.53800 -0.42744 -0.42434 -0.40428 -0.39984 -0.33215 -0.26515 -0.20428 0.04946 0.08201 0.11750 0.13503 0.14334 0.16597 0.16982 0.18447 0.31111 0.32963 0.35701 0.36504 0.44861 0.49911 0.52902 0.59899 0.61643 0.77076 0.78441 0.78928 0.81011 0.81639 0.86788 0.86801 0.90624 0.91038 0.91909 0.95316 1.00933 1.18219 1.29937 1.67805 1.69248 1.72763 1.75658 2.09059 2.19890 2.22137 2.25530 2.25608 2.25675 3.49045 4.15826 4.20426 -77.07463 -10.18581 -10.18581 -6.54326 -4.70600 -4.70264 -4.69999 -0.73421 -0.68773 -0.51469 -0.42340 -0.41874 -0.40207 -0.39553 -0.32895 -0.25213 -0.08734 0.05570 0.08919 0.12825 0.14104 0.14629 0.17061 0.17112 0.18527 0.32939 0.36381 0.36553 0.37034 0.44980 0.51329 0.54968 0.60002 0.62027 0.77097 0.78904 0.80701 0.84085 0.85108 0.86856 0.87992 0.91014 0.91294 0.92260 0.96280 1.01292 1.18944 1.30012 1.67697 1.69384 1.73028 1.75636 2.09188 2.19974 2.22269 2.25600 2.25646 2.25680 3.50441 4.15849 4.20428 2-B1. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 P C C H H H H H H 0.253683 -0.642052 -0.642052 0.173686 0.170762 0.170762 0.173686 0.170762 0.170762 0.00000 1 2 3 4 5 6 7 8 9 P C C H H H H H H 0.993739 -0.041152 -0.041152 0.000028 0.022128 0.022128 0.000028 0.022128 0.022128 1.00000 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.3738 -1.2798 2.6536 -296.992 -276.675 573.667 -105.974 -98.725 204.699 -99.066 -92.289 191.355 1 P 31 0.0 0.7559 0.6547 0.0 -0.6547 0.7559 1.0 0.0 0.0 -0.0112 -0.0032 0.0144 -1.503 -0.435 1.937 -0.536 -0.155 0.691 -0.501 -0.145 0.646 2 C 13 0.0 0.7559 -0.6547 0.0 0.6547 0.7559 1.0 0.0 0.0 -0.0112 -0.0032 0.0144 -1.503 -0.435 1.937 -0.536 -0.155 0.691 -0.501 -0.145 0.646 3 C 13 0.0 0.2952 0.9554 1.0 0.0 0.0 0.0 0.9554 -0.2952 -0.0066 -0.0042 0.0108 -3.502 -2.253 5.754 -1.249 -0.804 2.053 -1.168 -0.751 1.919 4 H 1 0.5254 0.6074 0.5958 0.8016 -0.5882 -0.1072 -0.2854 -0.5339 0.7959 -0.0072 -0.0046 0.0119 -3.848 -2.477 6.325 -1.373 -0.884 2.257 -1.284 -0.826 2.11 5 H 1 -0.5254 0.6074 0.5958 0.8016 0.5882 0.1072 0.2854 -0.5339 0.7959 -0.0072 -0.0046 0.0119 -3.848 -2.477 6.325 -1.373 -0.884 2.257 -1.284 -0.826 2.11 6 H 1 0.0 -0.2952 0.9554 1.0 0.0 0.0 0.0 0.9554 0.2952 -0.0066 -0.0042 0.0108 -3.502 -2.253 5.754 -1.249 -0.804 2.053 -1.168 -0.751 1.919 7 H 1 0.5254 0.6074 -0.5958 0.8016 -0.5882 0.1072 0.2854 0.5339 0.7959 -0.0072 -0.0046 0.0119 -3.848 -2.477 6.325 -1.373 -0.884 2.257 -1.284 -0.826 2.11 8 H 1 -26.0220 -23.8894 -22.1318 0.0020 0.0039 0.0044 138.7616 164.1030 258.6506 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A2|B1|A1|A1|B2|B1|A2|B2|A1|B2|A1|B2|A2|A1|B1|B2|A1|A2|B1|A1|B2 138.7145 164.0492 258.6506 659.3151 690.4471 799.9286 813.1240 836.1657 989.2377 1337.5679 1355.6198 1485.0112 1488.2506 1498.2593 1503.0164 3031.6797 3032.1506 3096.8906 3097.6595 3134.7169 3135.3458 1.0279 1.1135 2.4349 4.8019 5.2766 1.1975 1.1672 1.1930 1.3940 1.1906 1.1828 1.0539 1.0582 1.0465 1.0536 1.0348 1.0343 1.1024 1.1014 1.1008 1.1004 0.0117 0.0177 0.0960 1.2299 1.4821 0.4515 0.4547 0.4914 0.8037 1.2550 1.2806 1.3694 1.3809 1.3841 1.4023 5.6036 5.6026 6.2291 6.2266 6.3732 6.3731 0.0000 0.0036 0.2816 5.1331 18.5265 1.5942 0.0000 2.5772 35.8105 0.2042 3.1218 7.9991 0.0000 2.2554 18.5817 10.5011 17.1908 0.0000 28.7640 8.1105 15.6227 0.00 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.35 0.00 0.00 0.25 0.20 0.29 0.25 -0.20 -0.29 0.35 0.00 0.00 -0.25 -0.20 0.29 -0.25 0.20 -0.29 0.05 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.45 0.00 0.00 0.14 0.26 0.24 0.14 -0.26 -0.24 -0.45 0.00 0.00 0.14 0.26 -0.24 0.14 -0.26 0.24 0.00 0.00 0.12 0.00 -0.19 -0.10 0.00 0.19 -0.10 0.00 -0.04 -0.37 0.00 -0.38 -0.10 0.00 -0.38 -0.10 0.00 0.04 -0.37 0.00 0.38 -0.10 0.00 0.38 -0.10 0.00 0.00 0.20 0.00 0.28 -0.20 0.00 -0.28 -0.20 0.00 0.37 -0.34 0.00 0.15 -0.18 0.00 0.15 -0.18 0.00 -0.37 -0.34 0.00 -0.15 -0.18 0.00 -0.15 -0.18 0.00 0.24 0.00 0.00 -0.24 0.24 0.00 -0.24 -0.24 0.00 -0.16 0.09 -0.01 -0.33 0.22 0.01 -0.33 0.22 0.00 -0.16 -0.09 -0.01 -0.33 -0.22 0.01 -0.33 -0.22 0.03 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 0.20 0.00 0.00 0.14 -0.33 0.31 0.14 0.33 -0.31 0.20 0.00 0.00 0.14 -0.33 -0.31 0.14 0.33 0.31 0.00 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 -0.20 0.00 0.00 -0.13 0.34 -0.31 -0.13 -0.34 0.31 0.20 0.00 0.00 0.13 -0.34 -0.31 0.13 0.34 0.31 0.00 -0.03 0.00 0.00 0.06 0.06 0.00 0.06 -0.06 0.00 0.33 -0.43 -0.03 -0.32 0.03 0.03 -0.32 0.03 0.00 0.33 0.43 -0.03 -0.32 -0.03 0.03 -0.32 -0.03 0.00 0.00 0.05 0.00 -0.07 -0.09 0.00 0.07 -0.09 0.00 -0.33 0.39 0.04 0.33 -0.05 -0.04 0.33 -0.05 0.00 0.33 0.39 -0.04 -0.33 -0.05 0.04 -0.33 -0.05 0.00 0.00 0.00 0.00 0.07 -0.06 0.00 0.07 0.06 0.00 -0.18 0.36 0.15 -0.32 0.20 -0.15 -0.32 0.20 0.00 -0.18 -0.36 0.15 -0.32 -0.20 -0.15 -0.32 -0.20 0.00 0.00 0.00 0.00 -0.06 0.06 0.00 0.06 0.06 0.00 0.19 -0.35 -0.16 0.31 -0.21 0.16 0.31 -0.21 0.00 -0.19 -0.35 0.16 -0.31 -0.21 -0.16 -0.31 -0.21 0.00 0.00 0.00 0.00 0.03 0.03 0.00 0.03 -0.03 0.00 -0.11 0.25 -0.27 -0.16 -0.34 0.27 -0.16 -0.34 0.00 -0.11 -0.25 -0.27 -0.16 0.34 0.27 -0.16 0.34 0.00 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.53 0.00 0.00 -0.05 -0.32 -0.09 -0.05 0.32 0.09 0.53 0.00 0.00 0.05 0.32 -0.09 0.05 -0.32 0.09 0.00 0.00 0.01 0.00 0.03 0.03 0.00 -0.03 0.03 0.00 -0.12 0.27 -0.26 -0.16 -0.34 0.26 -0.16 -0.34 0.00 0.12 0.27 0.26 0.16 -0.34 -0.26 0.16 -0.34 0.00 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.52 0.00 0.00 0.04 0.32 0.08 0.04 -0.32 -0.08 0.52 0.00 0.00 0.04 0.32 -0.08 0.04 -0.32 0.08 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 -0.02 -0.03 0.00 0.24 0.15 0.38 -0.02 -0.26 -0.38 -0.02 -0.26 0.00 0.24 -0.15 0.38 -0.02 0.26 -0.38 -0.02 0.26 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 -0.02 -0.03 0.00 -0.25 -0.15 -0.37 0.02 0.26 0.37 0.02 0.26 0.00 0.25 -0.15 0.37 -0.02 0.26 -0.37 -0.02 0.26 0.00 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 0.40 -0.02 -0.30 0.40 0.02 0.30 0.02 0.00 0.00 -0.40 0.02 -0.30 -0.40 -0.02 0.30 0.00 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 -0.40 0.02 0.30 -0.40 -0.02 -0.30 0.01 0.00 0.00 -0.40 0.02 -0.30 -0.40 -0.02 0.30 0.00 0.00 0.00 0.00 -0.05 -0.04 0.00 0.05 -0.04 0.00 0.56 0.32 -0.17 0.00 0.11 0.17 0.00 0.11 0.00 -0.56 0.32 0.17 0.00 0.11 -0.17 0.00 0.11 0.00 0.00 0.00 0.00 -0.05 -0.04 0.00 -0.05 0.04 0.00 0.56 0.32 -0.16 0.00 0.11 0.16 0.00 0.11 0.00 0.56 -0.32 -0.16 0.00 -0.11 0.16 0.00 -0.11 15 6 6 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 15 6 6 1 1 1 1 1 1 30.97376 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 61.02071 107.16319 250.54042 335.06136 0.0 0.0 1.0 1.0 0.0 0.0 0.0 1.0 0.0 asymmetric 2 0.80824 0.34571 0.25850 16.84105 7.20339 5.38630 194667.1 199.58 236.03 372.14 948.61 993.40 1150.92 1169.90 1203.05 1423.29 1924.46 1950.43 2136.60 2141.26 2155.66 2162.50 4361.91 4362.58 4455.73 4456.84 4510.15 4511.06 0.074145 0.079280 0.080224 0.046773 -421.072480 -421.067346 -421.066401 -421.099853 49.749 16.091 70.404 0.000 0.000 1.377 0.889 2.981 38.246 0.889 2.981 22.335 47.971 10.129 8.446 1 0.614 1.915 2.822 2 0.623 1.887 2.503 3 0.667 1.748 1.671 0.306308e-21 -21.513842 -49.537451 0.389334e+13 12.590323 28.990290 0.481523e-33 -33.317383 -76.716109 1 0.146636e+01 0.166242 0.382785 2 0.123079e+01 0.090186 0.207660 3 0.751440e+00 -0.124106 -0.285764 0.612042e+01 0.786781 1.811631 1 0.204926e+01 0.311598 0.717481 2 0.182848e+01 0.262090 0.603484 3 0.140259e+01 0.146930 0.338318 0.200000e+01 0.301030 0.693147 0.187358e+08 7.272671 16.745944 0.169762e+05 4.229840 9.739567 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -1.5686 1.5686 -27.4051 -25.6941 -29.5282 0.0000 0.0000 0.0000 0.1374 1.8484 -1.9858 0.0000 0.0000 0.0000 0.0000 0.0000 -6.5032 0.0000 0.0000 -3.1494 0.0000 0.0000 1.3708 0.0000 -47.7077 -233.2031 -124.1524 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -48.5172 -26.5922 -59.9286 0.0000 0.0000 0.0000 (B2)|(A1)|(A1)|(A1)|(B1)|(A2)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(A1)|(B2)|Beta|Orbitals: (B1)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A2)|(B1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(A1)|(B2)|(A2)|(A1)|(A1)|(B2) (A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1) (A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1) GINC-CL001 CPYE 2011-05-26T00:00:00.000 1 PMe2_C2v 0 2 C1P=1.86805672 H1AC=1.09420938 H1BC=1.09768365 C1PX=130.80199887 H1ACP=109.82317415 H1BCP=111.25496122 H1BCPX=119.90599044 Version=AM64L-G03RevD.02 State=2-B1 HF=-421.1466253 S2=0.753989 S2-1=0. S2A=0.750006 RMSD=3.530e-10 RMSF=1.008e-05 ZeroPoint=0.0741448 Thermal=0.0792798 Dipole=0.617153,0.,0. DipoleDeriv=0.5012272,0.,0.,0.,-0.19164,0.,0.,0.,0.4175846,-0.2318982,0.,-0.2021894,0.,0.0963235,0.,0.0088438,0.,-0.1430892,-0.2318982,0.,0.2021894,0.,0.0963235,0.,-0.0088438,0.,-0.1430892,0.0456517,0.,0.047421,0.,0.0822853,0.,0.0628522,0.,-0.1064591,-0.0321836,0.0812187,-0.0583152,0.0916098,-0.0413944,-0.0032992,-0.0428118,-0.0340855,0.020378,-0.0321836,-0.0812187,-0.0583152,-0.0916098,-0.0413944,0.0032992,-0.0428118,0.0340855,0.020378,0.0456517,0.,-0.047421,0.,0.0822852,0.,-0.0628522,0.,-0.1064591,-0.0321836,-0.0812187,0.0583152,-0.0916098,-0.0413944,-0.0032992,0.0428118,-0.0340855,0.020378,-0.0321836,0.0812187,0.0583152,0.0916098,-0.0413944,0.0032992,0.0428118,0.0340855,0.020378 Polar=41.982396,0.,34.7097591,0.,0.,50.1834807 PG=C02V [C2(P1),SGV(C2H2),X(H4)] NImag=0 1 1. 1 1. 2 90. 3 C1P 1 C1PX 2 0. 0 3 C1P 1 C1PX 2 180. 0 4 H1AC 3 H1ACP 1 0. 0 4 H1BC 3 H1BCP 1 H1BCPX 0 4 H1BC 3 H1BCP 1 -H1BCPX 0 5 H1AC 3 H1ACP 1 0. 0 5 H1BC 3 H1BCP 1 H1BCPX 0 5 H1BC 3 H1BCP 1 -H1BCPX 0 Gaussian 03 26-May-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 UB3LYP 6-31+G(d) FOpt #Nub3lyp/6-31+g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 54.995160999999996 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:9nP2CCHHHHHH/rB:s1;s1;s2;s2;s2;s3;s3;s3;/rC:0,0,.7116;0,1.4141,-.5091;0,-1.4141,-.5091;0,2.3676,.0277;.8868,1.382,-1.1552;-.8868,1.382,-1.1552;0,-2.3676,.0277;-.8868,-1.382,-1.1552;.8868,-1.382,-1.1552; mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PMe2_C2v.chk #N ub3lyp/6-31+g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 1/10=3,14=-1,18=40,26=3,29=7,38=1/1,3 2/14=103,29=3,40=1/2 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,74=-5/1,2,3 4/5=1,7=2/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/14=-1,18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99//99 2/29=3/2 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,74=-5/1,2,3 4/5=5,7=2,16=3/1 5/5=2,38=5/2 7//1,2,3,16 1/14=-1,18=40/3(-5) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Berny optimization. 3.00e-01 1.00e-07 1.00e-06 20 100 Berny optimization. local minimum Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.23030 0.32357 0.66823 0.88626 1.02210 1.24254 1.39368 0.00000000e+00 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000005 0.000013 0.000007 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.367566e-11 Optimization completed. -- Stationary point found. 1 16.8410548 7.2033933 5.3863006 0 0 0 0 0 0 0 0 0 54.995160999999996 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:9nP2CCHHHHHH/rB:s1;s1;s2;s2;s2;s3;s3;s3;/rC:0,0,.7114;0,1.4142,-.5087;0,-1.4142,-.5087;0,2.3689,.0273;.8874,1.3827,-1.1555;-.8874,1.3827,-1.1555;0,-2.3689,.0273;-.8874,-1.3827,-1.1555;.8874,-1.3827,-1.1555; 16.8470883 7.2000834 5.3855358 -77.08679 -10.19133 -10.19132 -6.55476 -4.72110 -4.71587 -4.71228 -0.74802 -0.69524 -0.54423 -0.43340 -0.43035 -0.41017 -0.40581 -0.33865 -0.27173 -0.21024 -0.00169 0.00481 0.03327 0.04251 0.05887 0.06577 0.06989 0.07642 0.07656 0.08537 0.11125 0.12980 0.14154 0.14308 0.16323 0.17896 0.19480 0.24832 0.31589 0.35051 0.42766 0.42950 0.45207 0.45845 0.53919 0.57914 0.58007 0.66355 0.66773 0.78711 0.81099 0.82547 0.83187 0.84535 0.93949 0.94764 0.94794 0.97399 1.00041 1.12180 1.12395 1.22887 1.31905 1.67806 1.68618 1.72642 1.75511 2.10798 2.21971 2.23610 2.26942 2.28051 2.28613 3.48984 4.20250 4.23641 -77.08268 -10.19167 -10.19167 -6.55046 -4.71326 -4.70993 -4.70721 -0.74067 -0.69389 -0.52100 -0.42940 -0.42474 -0.40795 -0.40150 -0.33548 -0.25865 -0.09518 -0.00019 0.00669 0.03595 0.04515 0.06019 0.06618 0.07279 0.07659 0.07902 0.09078 0.11307 0.13221 0.14266 0.15903 0.16917 0.18106 0.19972 0.24818 0.31705 0.35297 0.44084 0.45754 0.46109 0.46991 0.54092 0.59845 0.60325 0.66389 0.67061 0.80356 0.81362 0.83193 0.84745 0.88644 0.94216 0.95399 0.95694 0.97631 1.00209 1.12472 1.12703 1.23720 1.31967 1.67705 1.68755 1.72906 1.75498 2.10955 2.22069 2.23754 2.26914 2.28044 2.28773 3.50381 4.20275 4.23647 2-B1. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 P C C H H H H H H 0.318664 -0.838183 -0.838183 0.227637 0.225607 0.225607 0.227637 0.225607 0.225607 0.00000 0.0000 0.0000 -1.5292 1.5292 -28.0798 -26.5802 -30.4583 0.0000 0.0000 0.0000 0.2930 1.7925 -2.0855 0.0000 0.0000 0.0000 0.0000 0.0000 -6.4107 0.0000 0.0000 -3.4097 0.0000 0.0000 2.1906 0.0000 -53.2873 -247.1132 -134.8798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -51.5496 -29.3609 -64.0392 0.0000 0.0000 0.0000 0.7541 1 2 3 4 5 6 7 8 9 P C C H H H H H H 31 13 13 1 1 1 1 1 1 0.07602 -0.01098 -0.01098 0.00002 0.01258 0.01258 0.00002 0.01258 0.01258 137.67720 -12.34096 -12.34096 0.08927 56.22367 56.22367 0.08927 56.22367 56.22367 49.12665 -4.40356 -4.40356 0.03185 20.06200 20.06200 0.03185 20.06200 20.06200 45.92417 -4.11650 -4.11650 0.02978 18.75420 18.75420 0.02978 18.75420 18.75420 1 2 3 4 5 6 7 8 9 2.661827 0.014512 0.014512 -0.004259 -0.003900 -0.003900 -0.004259 -0.003900 -0.003900 -1.284811 -0.007918 -0.007918 0.009280 -0.000965 -0.000965 0.009280 -0.000965 -0.000965 -1.377016 -0.006594 -0.006594 -0.005021 0.004864 0.004864 -0.005021 0.004864 0.004864 1 2 3 4 5 6 7 8 9 0.000000 0.000000 0.000000 0.000000 0.001681 -0.001681 0.000000 0.001681 -0.001681 0.000000 0.000000 0.000000 0.000000 -0.004660 0.004660 0.000000 0.004660 -0.004660 0.000000 -0.004270 0.004270 -0.004846 -0.007916 -0.007916 0.004846 0.007916 0.007916 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.377 -1.2848 2.6618 -297.689 -277.755 575.444 -106.223 -99.11 205.333 -99.298 -92.649 191.947 1 P 31 0.0 0.7594 0.6507 0.0 -0.6507 0.7594 1.0 0.0 0.0 -0.0116 -0.0029 0.0145 -1.554 -0.394 1.947 -0.554 -0.141 0.695 -0.518 -0.131 0.65 2 C 13 0.0 0.7594 -0.6507 0.0 0.6507 0.7594 1.0 0.0 0.0 -0.0116 -0.0029 0.0145 -1.554 -0.394 1.947 -0.554 -0.141 0.695 -0.518 -0.131 0.65 3 C 13 0.0 0.2934 0.956 1.0 0.0 0.0 0.0 0.956 -0.2934 -0.0065 -0.0043 0.0108 -3.473 -2.273 5.745 -1.239 -0.811 2.05 -1.158 -0.758 1.916 4 H 1 0.52 0.6105 0.5974 0.8027 -0.5884 -0.0973 -0.2921 -0.5302 0.796 -0.0073 -0.0046 0.0118 -3.884 -2.437 6.321 -1.386 -0.87 2.255 -1.296 -0.813 2.108 5 H 1 -0.52 0.6105 0.5974 0.8027 0.5884 0.0973 0.2921 -0.5302 0.796 -0.0073 -0.0046 0.0118 -3.884 -2.437 6.321 -1.386 -0.87 2.255 -1.296 -0.813 2.108 6 H 1 0.0 -0.2934 0.956 1.0 0.0 0.0 0.0 0.956 0.2934 -0.0065 -0.0043 0.0108 -3.473 -2.273 5.745 -1.239 -0.811 2.05 -1.158 -0.758 1.916 7 H 1 0.52 0.6105 -0.5974 0.8027 -0.5884 0.0973 0.2921 0.5302 0.796 -0.0073 -0.0046 0.0118 -3.884 -2.437 6.321 -1.386 -0.87 2.255 -1.296 -0.813 2.108 8 H 1 1 2 3 4 5 6 7 8 9 15 6 6 1 1 1 1 1 1 0.000160895 0.000000000 0.000000000 -0.000628481 0.000000000 -0.000440786 -0.000628481 0.000000000 0.000440786 -0.000077022 0.000000000 0.000434982 0.000312528 -0.000444857 0.000038544 0.000312528 0.000444857 0.000038544 -0.000077022 0.000000000 -0.000434982 0.000312528 0.000444857 -0.000038544 0.000312528 -0.000444857 -0.000038544 0.000628481 0.000321049 8 -421.151294564 0.7541 0.7541 1 2 3 4 5 6 7 8 9 P C C H H H H H H 31 13 13 1 1 1 1 1 1 0.07612 -0.01101 -0.01101 0.00002 0.01260 0.01260 0.00002 0.01260 0.01260 137.86689 -12.37580 -12.37580 0.08426 56.34190 56.34190 0.08426 56.34190 56.34190 49.19433 -4.41599 -4.41599 0.03007 20.10419 20.10419 0.03007 20.10419 20.10419 45.98744 -4.12812 -4.12812 0.02811 18.79363 18.79363 0.02811 18.79363 18.79363 1 2 3 4 5 6 7 8 9 2.661747 0.014424 0.014424 -0.004255 -0.003897 -0.003897 -0.004255 -0.003897 -0.003897 -1.284782 -0.007844 -0.007844 0.009266 -0.000957 -0.000957 0.009266 -0.000957 -0.000957 -1.376965 -0.006580 -0.006580 -0.005011 0.004854 0.004854 -0.005011 0.004854 0.004854 1 2 3 4 5 6 7 8 9 0.000000 0.000000 0.000000 0.000000 0.001685 -0.001685 0.000000 0.001685 -0.001685 0.000000 0.000000 0.000000 0.000000 -0.004654 0.004654 0.000000 0.004654 -0.004654 0.000000 -0.004303 0.004303 -0.004836 -0.007912 -0.007912 0.004836 0.007912 0.007912 PT59.700S 2011-05-26T14:20:26.000 1 2 3 4 5 6 7 8 9 P C C H H H H H H 1.050310 -0.072268 -0.072268 0.000304 0.023404 0.023404 0.000304 0.023404 0.023404 1.00000 -77.08683 -10.19156 -10.19156 -6.55480 -4.72114 -4.71591 -4.71233 -0.74792 -0.69508 -0.54425 -0.43322 -0.43015 -0.40993 -0.40562 -0.33888 -0.27172 -0.21023 -0.00173 0.00480 0.03329 0.04249 0.05881 0.06576 0.06991 0.07638 0.07656 0.08538 0.11125 0.12983 0.14140 0.14303 0.16286 0.17872 0.19463 0.24818 0.31568 0.35023 0.42764 0.42949 0.45204 0.45843 0.53940 0.57925 0.58025 0.66362 0.66783 0.78706 0.81108 0.82545 0.83212 0.84544 0.93966 0.94724 0.94762 0.97362 1.00002 1.12095 1.12320 1.22867 1.31850 1.67807 1.68627 1.72649 1.75520 2.10766 2.21956 2.23486 2.26837 2.27965 2.28486 3.48986 4.20186 4.23593 -77.08272 -10.19191 -10.19190 -6.55050 -4.71330 -4.70998 -4.70726 -0.74055 -0.69373 -0.52104 -0.42920 -0.42455 -0.40770 -0.40130 -0.33572 -0.25864 -0.09520 -0.00022 0.00669 0.03597 0.04513 0.06013 0.06617 0.07281 0.07659 0.07898 0.09079 0.11306 0.13224 0.14262 0.15885 0.16881 0.18087 0.19956 0.24804 0.31684 0.35270 0.44079 0.45751 0.46106 0.46991 0.54112 0.59857 0.60344 0.66396 0.67071 0.80346 0.81371 0.83218 0.84737 0.88653 0.94231 0.95364 0.95665 0.97597 1.00171 1.12386 1.12629 1.23699 1.31912 1.67707 1.68763 1.72913 1.75507 2.10924 2.22053 2.23630 2.26809 2.27958 2.28647 3.50384 4.20212 4.23599 2-B1. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 P C C H H H H H H 0.318662 -0.837876 -0.837876 0.227601 0.225472 0.225472 0.227601 0.225472 0.225472 0.00000 1 2 3 4 5 6 7 8 9 P C C H H H H H H 1.050099 -0.072346 -0.072346 0.000303 0.023497 0.023497 0.000303 0.023497 0.023497 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.377 -1.2848 2.6617 -297.678 -277.749 575.427 -106.219 -99.108 205.327 -99.295 -92.647 191.942 1 P 31 0.0 0.7568 0.6537 0.0 -0.6537 0.7568 1.0 0.0 0.0 -0.0116 -0.0029 0.0144 -1.551 -0.384 1.936 -0.554 -0.137 0.691 -0.517 -0.128 0.646 2 C 13 0.0 0.7568 -0.6537 0.0 0.6537 0.7568 1.0 0.0 0.0 -0.0116 -0.0029 0.0144 -1.551 -0.384 1.936 -0.554 -0.137 0.691 -0.517 -0.128 0.646 3 C 13 0.0 0.2933 0.956 1.0 0.0 0.0 0.0 0.956 -0.2933 -0.0065 -0.0043 0.0108 -3.465 -2.27 5.736 -1.237 -0.81 2.047 -1.156 -0.757 1.913 4 H 1 0.5197 0.6104 0.5978 0.8028 -0.5882 -0.0974 -0.2922 -0.5305 0.7957 -0.0073 -0.0046 0.0118 -3.879 -2.437 6.316 -1.384 -0.869 2.254 -1.294 -0.813 2.107 5 H 1 -0.5197 0.6104 0.5978 0.8028 0.5882 0.0974 0.2922 -0.5305 0.7957 -0.0073 -0.0046 0.0118 -3.879 -2.437 6.316 -1.384 -0.869 2.254 -1.294 -0.813 2.107 6 H 1 0.0 -0.2933 0.956 1.0 0.0 0.0 0.0 0.956 0.2933 -0.0065 -0.0043 0.0108 -3.465 -2.27 5.736 -1.237 -0.81 2.047 -1.156 -0.757 1.913 7 H 1 0.5197 0.6104 -0.5978 0.8028 -0.5882 0.0974 0.2922 0.5305 0.7957 -0.0073 -0.0046 0.0118 -3.879 -2.437 6.316 -1.384 -0.869 2.254 -1.294 -0.813 2.107 8 H 1 0.0000 0.0000 -1.5296 1.5296 -28.0843 -26.5743 -30.4640 0.0000 0.0000 0.0000 0.2899 1.7999 -2.0898 0.0000 0.0000 0.0000 0.0000 0.0000 -6.3962 0.0000 0.0000 -3.4071 0.0000 0.0000 2.1793 0.0000 -53.3268 -247.1876 -134.8833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -51.5872 -29.3638 -64.0659 0.0000 0.0000 0.0000 (A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B1)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(A2)|(B1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A2)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(A1)|(B2)|Beta|Orbitals: (B1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(B2)|(A1)|(A2)|(A1)|(B1)|(B2)|(B2)|(A1)|(A1)|(B2)|(B1)|(A1)|(A1)|(A2)|(B1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(B2)|(A2)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(A1)|(B2) (A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B1)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(A2)|(B1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A2)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(A1)|(B2)|Beta|Orbitals: (B1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(B2)|(A1)|(A2)|(A1)|(B1)|(B2)|(B2)|(A1)|(A1)|(B2)|(B1)|(A1)|(A1)|(A2)|(B1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(B2)|(A2)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(A1)|(B2) (A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1) (A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1) (A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1) (A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1) GINC-CL001 CPYE 2011-05-26T00:00:00.000 1 PMe2_C2v 0 2 C1P=1.86776446 H1AC=1.09486407 H1BC=1.09856967 C1PX=130.78620541 H1ACP=109.905712 H1BCP=111.28140396 H1BCPX=119.90424069 Version=AM64L-G03RevD.02 State=2-B1 HF=-421.1512946 S2=0.754083 S2-1=0. S2A=0.750006 RMSD=4.152e-09 RMSF=1.763e-06 Thermal=0. Dipole=0.6017981,0.,0. PG=C02V [C2(P1),SGV(C2H2),X(H4)] 1 1. 1 1. 2 90. 3 C1P 1 C1PX 2 0. 0 3 C1P 1 C1PX 2 180. 0 4 H1AC 3 H1ACP 1 0. 0 4 H1BC 3 H1BCP 1 H1BCPX 0 4 H1BC 3 H1BCP 1 -H1BCPX 0 5 H1AC 3 H1ACP 1 0. 0 5 H1BC 3 H1BCP 1 H1BCPX 0 5 H1BC 3 H1BCP 1 -H1BCPX 0 Gaussian 03 7 C2V[C2(P),SGV(C2H2),X(H4)] UB3LYP 6-31+G(d) Freq #NGeom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/6-31+G(d) Freq 0 0 0 0 0 0 0 0 0 54.995160999999996 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:9nP2CCHHHHHH/rB:s1;s1;s2;s2;s2;s3;s3;s3;/rC:1,0,0;2.2201,0,1.4142;2.2201,0,-1.4142;1.6842,0,2.3689;2.867,-.8874,1.3827;2.867,.8874,1.3827;1.6842,0,-2.3689;2.867,.8874,-1.3827;2.867,-.8874,-1.3827; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/6-31+G(d) Freq 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3 2/14=103,40=1/2 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3 4/5=1,7=2/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1,46=1/3 99//99 PMe2_C2v Z-Matrix taken from the checkpoint file: PMe2_C2v.chk Charge = 0 Multiplicity = 2 X X,1,1. P,1,1.,2,90. C,3,C1P,1,C1PX,2,0.,0 C,3,C1P,1,C1PX,2,180.,0 H,4,H1AC,3,H1ACP,1,0.,0 H,4,H1BC,3,H1BCP,1,H1BCPX,0 H,4,H1BC,3,H1BCP,1,-H1BCPX,0 H,5,H1AC,3,H1ACP,1,0.,0 H,5,H1BC,3,H1BCP,1,H1BCPX,0 H,5,H1BC,3,H1BCP,1,-H1BCPX,0 Variables: C1P=1.86776446 H1AC=1.09486407 H1BC=1.09856967 C1PX=130.78620541 H1ACP=109.905712 H1BCP=111.28140396 H1BCPX=119.90424069 Recover connectivity data from disk. Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.23010 0.32280 0.66445 0.88304 1.02075 1.23246 1.38716 Angle between quadratic step and forces= 33.49 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000005 0.000013 0.000007 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.383757e-11 Optimization completed. -- Stationary point found. 1 0.000000 1.867764 0.000000 1.867764 2.828365 0.000000 2.465719 1.094864 3.820861 0.000000 2.486935 1.098570 3.004732 1.777377 0.000000 2.486935 1.098570 3.004732 1.777377 1.774735 0.000000 2.465719 3.820861 1.094864 4.737808 4.032493 4.032493 0.000000 2.486935 3.004732 1.098570 4.032493 3.285897 2.765400 1.777377 0.000000 2.486935 3.004732 1.098570 4.032493 2.765400 3.285897 1.777377 1.774735 0.000000 C2H6P(2) C2V 4 C2V 4 0 0 0 0 0 0 0 0 0 54.995160999999996 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.2/rA:9nP2CCHHHHHH/rB:s1;s1;s2;s2;s2;s3;s3;s3;/rC:0,0,.7114;0,1.4142,-.5087;0,-1.4142,-.5087;0,2.3689,.0273;.8874,1.3827,-1.1555;-.8874,1.3827,-1.1555;0,-2.3689,.0273;-.8874,-1.3827,-1.1555;.8874,-1.3827,-1.1555; 16.8470883 7.2000834 5.3855358 1 -421.151294564 0.7541 0.7541 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 41.741 0.000 56.447 0.000 0.000 49.680 56.345 0.000 72.707 0.000 0.000 65.356 1 2 3 4 5 6 7 8 9 P C C H H H H H H 31 13 13 1 1 1 1 1 1 0.07612 -0.01101 -0.01101 0.00002 0.01260 0.01260 0.00002 0.01260 0.01260 137.86682 -12.37584 -12.37584 0.08430 56.34192 56.34192 0.08430 56.34192 56.34192 49.19431 -4.41601 -4.41601 0.03008 20.10420 20.10420 0.03008 20.10420 20.10420 45.98742 -4.12814 -4.12814 0.02812 18.79364 18.79364 0.02812 18.79364 18.79364 1 2 3 4 5 6 7 8 9 2.661747 0.014424 0.014424 -0.004255 -0.003897 -0.003897 -0.004255 -0.003897 -0.003897 -1.284782 -0.007844 -0.007844 0.009266 -0.000957 -0.000957 0.009266 -0.000957 -0.000957 -1.376965 -0.006580 -0.006580 -0.005011 0.004854 0.004854 -0.005011 0.004854 0.004854 1 2 3 4 5 6 7 8 9 0.000000 0.000000 0.000000 0.000000 0.001685 -0.001685 0.000000 0.001685 -0.001685 0.000000 0.000000 0.000000 0.000000 -0.004654 0.004654 0.000000 0.004654 -0.004654 0.000000 -0.004303 0.004303 -0.004836 -0.007912 -0.007912 0.004836 0.007912 0.007912 PT65.800S 2011-05-26T14:21:55.000 -77.08683 -10.19156 -10.19156 -6.55480 -4.72114 -4.71591 -4.71233 -0.74792 -0.69508 -0.54425 -0.43322 -0.43015 -0.40993 -0.40562 -0.33888 -0.27172 -0.21023 -0.00173 0.00480 0.03329 0.04249 0.05881 0.06576 0.06991 0.07638 0.07656 0.08538 0.11125 0.12983 0.14140 0.14303 0.16286 0.17872 0.19463 0.24818 0.31568 0.35023 0.42764 0.42949 0.45204 0.45843 0.53940 0.57925 0.58025 0.66362 0.66783 0.78706 0.81108 0.82545 0.83212 0.84544 0.93966 0.94724 0.94762 0.97362 1.00002 1.12095 1.12320 1.22867 1.31850 1.67807 1.68627 1.72649 1.75520 2.10766 2.21956 2.23486 2.26837 2.27965 2.28486 3.48986 4.20186 4.23593 -77.08272 -10.19191 -10.19190 -6.55050 -4.71330 -4.70998 -4.70726 -0.74055 -0.69373 -0.52104 -0.42920 -0.42455 -0.40770 -0.40130 -0.33572 -0.25864 -0.09520 -0.00022 0.00669 0.03597 0.04513 0.06013 0.06617 0.07281 0.07659 0.07898 0.09079 0.11306 0.13224 0.14262 0.15885 0.16881 0.18087 0.19956 0.24804 0.31684 0.35270 0.44079 0.45751 0.46106 0.46991 0.54112 0.59857 0.60344 0.66396 0.67071 0.80346 0.81371 0.83218 0.84737 0.88653 0.94231 0.95364 0.95665 0.97597 1.00171 1.12386 1.12629 1.23699 1.31912 1.67707 1.68763 1.72913 1.75507 2.10924 2.22053 2.23630 2.26809 2.27958 2.28647 3.50384 4.20212 4.23599 2-B1. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 P C C H H H H H H 0.318662 -0.837876 -0.837876 0.227601 0.225472 0.225472 0.227601 0.225472 0.225472 0.00000 1 2 3 4 5 6 7 8 9 P C C H H H H H H 1.050099 -0.072346 -0.072346 0.000303 0.023497 0.023497 0.000303 0.023497 0.023497 1.00000 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -1.377 -1.2848 2.6617 -297.678 -277.749 575.427 -106.219 -99.108 205.326 -99.295 -92.647 191.942 1 P 31 0.0 0.7568 0.6537 0.0 -0.6537 0.7568 1.0 0.0 0.0 -0.0116 -0.0029 0.0144 -1.551 -0.384 1.936 -0.554 -0.137 0.691 -0.517 -0.128 0.646 2 C 13 0.0 0.7568 -0.6537 0.0 0.6537 0.7568 1.0 0.0 0.0 -0.0116 -0.0029 0.0144 -1.551 -0.384 1.936 -0.554 -0.137 0.691 -0.517 -0.128 0.646 3 C 13 0.0 0.2933 0.956 1.0 0.0 0.0 0.0 0.956 -0.2933 -0.0065 -0.0043 0.0108 -3.465 -2.27 5.736 -1.237 -0.81 2.047 -1.156 -0.757 1.913 4 H 1 0.5197 0.6104 0.5978 0.8028 -0.5882 -0.0974 -0.2922 -0.5305 0.7957 -0.0073 -0.0046 0.0118 -3.879 -2.437 6.316 -1.384 -0.869 2.254 -1.294 -0.813 2.107 5 H 1 -0.5197 0.6104 0.5978 0.8028 0.5882 0.0974 0.2922 -0.5305 0.7957 -0.0073 -0.0046 0.0118 -3.879 -2.437 6.316 -1.384 -0.869 2.254 -1.294 -0.813 2.107 6 H 1 0.0 -0.2933 0.956 1.0 0.0 0.0 0.0 0.956 0.2933 -0.0065 -0.0043 0.0108 -3.465 -2.27 5.736 -1.237 -0.81 2.047 -1.156 -0.757 1.913 7 H 1 0.5197 0.6104 -0.5978 0.8028 -0.5882 0.0974 0.2922 0.5305 0.7957 -0.0073 -0.0046 0.0118 -3.879 -2.437 6.316 -1.384 -0.869 2.254 -1.294 -0.813 2.107 8 H 1 -26.5702 -23.7057 -21.8669 -0.0017 0.0004 0.0013 131.9135 163.0067 259.7168 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A2|B1|A1|A1|B2|B1|A2|B2|A1|B2|A1|B2|A2|A1|B1|B2|A1|A2|B1|A1|B2 131.8572 162.9666 259.7168 658.1877 689.5464 795.7858 808.9656 833.3862 983.3272 1332.9397 1350.4275 1476.7832 1480.8587 1490.2288 1495.0560 3023.2359 3023.8621 3085.7937 3085.9523 3125.5264 3126.4852 1.0280 1.1142 2.4343 4.8123 5.2919 1.1973 1.1673 1.1933 1.3927 1.1900 1.1830 1.0541 1.0585 1.0472 1.0539 1.0351 1.0346 1.1021 1.1010 1.0999 1.0996 0.0105 0.0174 0.0967 1.2283 1.4825 0.4467 0.4501 0.4883 0.7934 1.2457 1.2711 1.3544 1.3677 1.3702 1.3880 5.5744 5.5736 6.1830 6.1778 6.3307 6.3329 0.0000 0.0057 0.6421 6.5404 22.2254 0.3455 0.0000 1.9081 31.8004 1.1379 5.6358 10.8969 0.0000 4.5390 25.9774 15.7412 23.6714 0.0000 27.8694 7.6704 16.2047 0.00 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.35 0.00 0.00 0.25 0.20 0.29 0.25 -0.20 -0.29 0.35 0.00 0.00 -0.25 -0.20 0.29 -0.25 0.20 -0.29 0.05 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.45 0.00 0.00 0.14 0.26 0.24 0.14 -0.26 -0.24 -0.45 0.00 0.00 0.14 0.26 -0.24 0.14 -0.26 0.24 0.00 0.00 0.12 0.00 -0.19 -0.10 0.00 0.19 -0.10 0.00 -0.04 -0.37 0.00 -0.38 -0.10 0.00 -0.38 -0.10 0.00 0.04 -0.37 0.00 0.38 -0.10 0.00 0.38 -0.10 0.00 0.00 0.20 0.00 0.28 -0.20 0.00 -0.28 -0.20 0.00 0.36 -0.34 0.00 0.15 -0.18 0.00 0.15 -0.18 0.00 -0.36 -0.34 0.00 -0.15 -0.18 0.00 -0.15 -0.18 0.00 0.24 0.00 0.00 -0.24 0.24 0.00 -0.24 -0.24 0.00 -0.16 0.09 -0.01 -0.33 0.22 0.01 -0.33 0.22 0.00 -0.16 -0.09 -0.01 -0.33 -0.22 0.01 -0.33 -0.22 0.03 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 0.20 0.00 0.00 0.14 -0.33 0.31 0.14 0.33 -0.31 0.20 0.00 0.00 0.14 -0.33 -0.31 0.14 0.33 0.31 0.00 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 -0.20 0.00 0.00 -0.13 0.34 -0.31 -0.13 -0.34 0.31 0.20 0.00 0.00 0.13 -0.34 -0.31 0.13 0.34 0.31 0.00 -0.03 0.00 0.00 0.06 0.06 0.00 0.06 -0.06 0.00 0.33 -0.43 -0.03 -0.32 0.03 0.03 -0.32 0.03 0.00 0.33 0.43 -0.03 -0.32 -0.03 0.03 -0.32 -0.03 0.00 0.00 0.05 0.00 -0.07 -0.09 0.00 0.07 -0.09 0.00 -0.33 0.39 0.04 0.33 -0.05 -0.04 0.33 -0.05 0.00 0.33 0.39 -0.04 -0.33 -0.05 0.04 -0.33 -0.05 0.00 0.00 0.00 0.00 0.07 -0.06 0.00 0.07 0.06 0.00 -0.18 0.36 0.15 -0.32 0.20 -0.15 -0.32 0.20 0.00 -0.18 -0.36 0.15 -0.32 -0.20 -0.15 -0.32 -0.20 0.00 0.00 0.00 0.00 -0.06 0.06 0.00 0.06 0.06 0.00 0.19 -0.35 -0.16 0.31 -0.21 0.16 0.31 -0.21 0.00 -0.19 -0.35 0.16 -0.31 -0.21 -0.16 -0.31 -0.21 0.00 0.00 0.00 0.00 0.03 0.03 0.00 0.03 -0.03 0.00 -0.11 0.25 -0.27 -0.16 -0.34 0.27 -0.16 -0.34 0.00 -0.11 -0.25 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0.00 -0.40 0.02 -0.30 -0.40 -0.02 0.30 0.00 0.00 0.00 0.00 -0.05 -0.04 0.00 0.05 -0.04 0.00 0.56 0.32 -0.16 0.00 0.11 0.16 0.00 0.11 0.00 -0.56 0.32 0.16 0.00 0.11 -0.16 0.00 0.11 0.00 0.00 0.00 0.00 -0.05 -0.04 0.00 -0.05 0.04 0.00 0.57 0.32 -0.16 0.00 0.10 0.16 0.00 0.10 0.00 0.57 -0.32 -0.16 0.00 -0.10 0.16 0.00 -0.10 15 6 6 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 15 6 6 1 1 1 1 1 1 30.97376 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 61.02071 107.12481 250.65560 335.10894 0.0 0.0 1.0 1.0 0.0 0.0 0.0 1.0 0.0 asymmetric 2 0.80853 0.34555 0.25846 16.84709 7.20008 5.38554 193920.0 189.71 234.47 373.67 946.98 992.10 1144.96 1163.92 1199.06 1414.79 1917.80 1942.96 2124.76 2130.62 2144.10 2151.05 4349.76 4350.66 4439.76 4439.99 4496.93 4498.31 0.073860 0.079014 0.079958 0.046450 -421.077434 -421.072281 -421.071337 -421.104845 49.582 16.139 70.523 0.000 0.000 1.377 0.889 2.981 38.246 0.889 2.981 22.336 47.804 10.177 8.565 1 0.612 1.921 2.919 2 0.623 1.888 2.515 3 0.668 1.746 1.664 0.431061e-21 -21.365462 -49.195793 0.405331e+13 12.607810 29.030555 0.677554e-33 -33.169056 -76.374574 1 0.154538e+01 0.189036 0.435272 2 0.123939e+01 0.093209 0.214621 3 0.747964e+00 -0.126119 -0.290401 0.637112e+01 0.804216 1.851775 1 0.212426e+01 0.327207 0.753422 2 0.183645e+01 0.263979 0.607833 3 0.139969e+01 0.146033 0.336254 0.200000e+01 0.301030 0.693147 0.187358e+08 7.272671 16.745944 0.169783e+05 4.229893 9.739689 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -1.5296 1.5296 -28.0843 -26.5743 -30.4640 0.0000 0.0000 0.0000 0.2899 1.7999 -2.0898 0.0000 0.0000 0.0000 0.0000 0.0000 -6.3962 0.0000 0.0000 -3.4071 0.0000 0.0000 2.1793 0.0000 -53.3268 -247.1876 -134.8833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -51.5872 -29.3638 -64.0659 0.0000 0.0000 0.0000 (A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B1)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(A2)|(B1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A2)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(A1)|(B2)|Beta|Orbitals: (B1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(B2)|(A1)|(A2)|(A1)|(B1)|(B2)|(B2)|(A1)|(A1)|(B2)|(B1)|(A1)|(A1)|(A2)|(B1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(B2)|(A2)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(A1)|(B2) (A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1) (A1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1) GINC-CL001 CPYE 2011-05-26T00:00:00.000 1 PMe2_C2v 0 2 C1P=1.86776446 H1AC=1.09486407 H1BC=1.09856967 C1PX=130.78620541 H1ACP=109.905712 H1BCP=111.28140396 H1BCPX=119.90424069 Version=AM64L-G03RevD.02 State=2-B1 HF=-421.1512946 S2=0.754083 S2-1=0. S2A=0.750006 RMSD=7.286e-10 RMSF=1.763e-06 ZeroPoint=0.0738602 Thermal=0.0790137 Dipole=0.6017981,0.,0. DipoleDeriv=0.5279432,0.,0.,0.,-0.2109383,0.,0.,0.,0.4540183,-0.2502195,0.,-0.2205706,0.,0.0987139,0.,-0.0002779,0.,-0.1710551,-0.2502195,0.,0.2205706,0.,0.0987139,0.,0.0002779,0.,-0.1710551,0.042842,0.,0.0640402,0.,0.0916275,0.,0.0536378,0.,-0.1065281,-0.0282971,0.0758904,-0.0673593,0.1070953,-0.0424361,0.0051766,-0.0358074,-0.0482851,0.025287,-0.0282971,-0.0758904,-0.0673593,-0.1070953,-0.0424361,-0.0051766,-0.0358074,0.0482851,0.025287,0.042842,0.,-0.0640402,0.,0.0916275,0.,-0.0536378,0.,-0.1065281,-0.0282971,-0.0758904,0.0673593,-0.1070953,-0.0424361,0.0051766,0.0358074,-0.0482851,0.025287,-0.0282971,0.0758904,0.0673593,0.1070953,-0.0424361,-0.0051766,0.0358074,0.0482851,0.0252871 Polar=49.6795754,0.0000003,41.7410556,0.0000002,-0.0000002,56.4467658 PG=C02V [C2(P1),SGV(C2H2),X(H4)] NImag=0 1 1. 1 1. 2 90. 3 C1P 1 C1PX 2 0. 0 3 C1P 1 C1PX 2 180. 0 4 H1AC 3 H1ACP 1 0. 0 4 H1BC 3 H1BCP 1 H1BCPX 0 4 H1BC 3 H1BCP 1 -H1BCPX 0 5 H1AC 3 H1ACP 1 0. 0 5 H1BC 3 H1BCP 1 H1BCPX 0 5 H1BC 3 H1BCP 1 -H1BCPX 0