13-May-2010 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62.0495 AuxInfo=1/0/N:3;6;9;13;1;2;4;5;7;8;10;11;12;14;15;16/rA:16nN0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-.5907,-1.0367,0;-.5907,-2.0707,0;.1087,-.5413,1.2115;-.4046,-.9041,2.1019;1.1366,-.9041,1.2121;.1087,-.5413,-1.2115;-.4046,-.9041,-2.1019;1.1366,-.9041,-1.2121;.1087,.9587,1.2115;.6225,1.3225,2.1013;-.9188,1.3225,1.2115;.6225,1.3225,.3216;.1087,.9587,-1.2115;.6225,1.3225,-2.1013;-.9188,1.3225,-1.2115;.6225,1.3225,-.3216; /usr/local/gaussian/g03.D02/g03/g03 /usr/local/gaussian/g03.D02/g03/l1.exe /globalscratch/cpye/Gau-7094.inp -scrdir=/globalscratch/cpye/ mem=1Gb rwf=/globalscratch/cpye/ NoSave chk=NHEt2_Cs_3 #N hf/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=9,16=1,25=1,30=1/1,2,3 4//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=9,16=1,25=1,30=1/1,2,3 4/5=5,16=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 NHEt2_Cs_3 0 1 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 32 100 Berny optimization. local minimum Step number 32 out of a maximum of 32 All quantities printed in internal units (Hartrees-Bohrs-Radians) 6.8077376 4.8458468 3.1843759 -15.30185 -11.06672 -11.06656 -11.00442 -11.00420 -1.15293 -1.00821 -0.97014 -0.80008 -0.78345 -0.68258 -0.61812 -0.57158 -0.56438 -0.50404 -0.49777 -0.46627 -0.44459 -0.44024 -0.31551 -0.29684 0.50397 0.57397 0.63593 0.64115 0.68532 0.69046 0.71558 0.73937 0.74763 0.76638 0.77776 0.79411 0.80331 0.83456 1.64603 1-A'. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N H C H H C H H C H H H C H H H -0.333093 0.143464 -0.023029 0.061849 0.039681 -0.023029 0.061849 0.039681 -0.179661 0.044817 0.061090 0.090068 -0.179661 0.044817 0.061090 0.090068 0.00000 1.1936 -0.2956 0.0000 1.2297 -33.6711 -30.6716 -32.1672 -0.6122 0.0000 0.0000 -1.5012 1.4984 0.0028 -0.6122 0.0000 0.0000 0.6854 -8.8851 0.0000 -1.0669 1.0452 0.0000 -1.4710 -2.8094 0.0000 0.0000 -68.2784 -197.7325 -300.3906 -15.3712 0.0000 -8.8992 0.0000 0.0000 0.0000 -45.1556 -61.0550 -86.5162 0.0000 0.0000 -1.6979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62.0495 AuxInfo=1/0/N:3;6;9;13;1;2;4;5;7;8;10;11;12;14;15;16/rA:16nN0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-.6618,-.7078,0;-1.0111,-1.6785,0;.1322,-.5692,1.2584;-.3253,-1.2279,1.9976;1.1657,-.9037,1.1247;.1322,-.5692,-1.2584;-.3253,-1.2279,-1.9976;1.1657,-.9037,-1.1247;.1322,.8676,1.8222;.7196,1.5351,1.2006;.5562,.8716,2.8221;-.8803,1.2509,1.8702;.1322,.8676,-1.8222;.7196,1.5351,-1.2006;.5562,.8716,-2.8221;-.8803,1.2509,-1.8702; 7.9031112 3.0375911 2.4512766 functional with IExCor= 205 diagonalized for initial guess. = 1.69D-01 ExpMax= 9.91D+01 ExpMxC= 9.91D+01 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 (A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A') (A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A") Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 1 6 1 1 6 1 1 6 1 1 1 6 1 1 1 0.016859588 0.000000000 -0.000614722 -0.004403536 0.000000000 -0.002889846 -0.001298409 0.009758552 0.026359233 -0.001329200 0.000624816 0.004592039 -0.004996037 -0.007691625 0.002387957 -0.001298409 -0.009758552 0.026359233 -0.001329200 -0.000624816 0.004592039 -0.004996037 0.007691625 0.002387957 -0.000667670 -0.116663615 -0.027097978 0.008442953 -0.003395810 0.002334159 -0.009123235 0.003948239 -0.003447954 0.002743571 -0.372939817 -0.003375173 -0.000667670 0.116663615 -0.027097978 0.008442953 0.003395810 0.002334159 -0.009123235 -0.003948239 -0.003447954 0.002743571 0.372939817 -0.003375173 0.372939817 0.080288054 9 -209.769767813 0.0000 1-A'. -15.30735 -11.06909 -11.06896 -11.03069 -11.03069 -1.13591 -0.97633 -0.92926 -0.80708 -0.75799 -0.62289 -0.57837 -0.57569 -0.54101 -0.50089 -0.49176 -0.47512 -0.46127 -0.42946 -0.42132 -0.30051 0.55874 0.59510 0.61657 0.66649 0.67281 0.69138 0.69156 0.72833 0.74009 0.75878 0.76512 0.79177 0.79911 0.80441 0.84170 1-A'. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N H C H H C H H C H H H C H H H -0.326702 0.144152 -0.014363 0.056375 0.045293 -0.014363 0.056375 0.045293 -0.179032 0.057846 0.057312 0.067844 -0.179032 0.057846 0.057312 0.067844 0.00000 21.036 0.700 24.480 0.000 0.000 34.396 18.982 0.590 18.565 0.000 0.000 25.617 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9030 -0.9410 0.0000 1.3041 -33.2629 -30.3686 -30.9460 0.5938 0.0000 0.0000 -1.7370 1.1572 0.5798 0.5938 0.0000 0.0000 -0.1897 -6.0777 0.0000 -2.7893 -0.7709 0.0000 -0.8711 -2.0549 0.0000 0.0000 -73.6791 -173.5456 -464.7940 -12.1655 0.0000 -5.8003 0.0000 0.0000 0.0000 -38.4122 -90.4658 -109.4757 0.0000 0.0000 -2.5893 (A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A") (A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A") (A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A') (A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')