Gaussian 03 30-May-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RHF STO-3G FOpt #N hf/sto-3g FOpt=(CalcFC,z-matrix) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*5.2/rA:22nP2P2NNNNHHHHCCHHHHCCHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4s11;s11;s11;s12;s12;s5;s6s17;s17;s17;s18;s18;/rC:1.0718,.3598,0;-1.0718,-.3598,0;1.7435,-.6953,1.2225;1.7435,-.6953,-1.2225;-1.7435,.6953,1.2225;-1.7435,.6953,-1.2225;2.7436,-.5542,1.4083;2.7436,-.5542,-1.4083;-2.7436,.5542,1.4083;-2.7436,.5542,-1.4083;1.7435,-2.1144,.7796;1.7435,-2.1144,-.7796;2.6307,-2.6201,1.1653;.8698,-2.6594,1.149;2.6307,-2.6201,-1.1653;.8698,-2.6594,-1.149;-1.7435,2.1144,.7796;-1.7435,2.1144,-.7796;-2.6307,2.6201,1.1653;-.8698,2.6594,1.149;-2.6307,2.6201,-1.1653;-.8698,2.6594,-1.149; /usr/local/gaussian/g03.D02/g03/g03 /usr/local/gaussian/g03.D02/g03/l1.exe /nqs/cpye/Gau-3362.inp -scrdir=/nqs/cpye/ mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PEtAm2_bis_C2h_2.chk #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 PEtAm2_bis_C2h_2 0 1 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 26 100 Berny optimization. local minimum Step number 10 out of a maximum of 26 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.05779 0.32666 0.55249 0.73886 1.07658 1.11088 1.38261 1.55207 1.68212 1.87312 1.87530 2.14741 2.29673 3.05287 3.41767 101.38699 -4.67494769e-08 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000323 0.000117 0.000483 0.000171 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.102940e-08 Optimization completed. -- Stationary point found. 1 2.1410620 0.6687019 0.6453705 -78.98345 -78.98336 -15.26893 -15.26893 -15.26890 -15.26889 -11.06189 -11.06189 -11.06153 -11.06153 -7.29504 -7.29322 -5.11862 -5.11707 -5.11693 -5.11568 -5.11471 -5.11449 -1.17558 -1.16774 -1.06309 -1.06102 -0.92839 -0.91898 -0.77860 -0.75690 -0.75659 -0.68490 -0.60542 -0.60265 -0.57036 -0.56668 -0.56649 -0.55232 -0.50992 -0.48522 -0.45856 -0.45334 -0.43242 -0.42473 -0.39568 -0.34667 -0.32841 -0.32684 -0.28698 -0.28688 -0.23150 0.32892 0.35910 0.43818 0.49850 0.56244 0.58698 0.58997 0.60975 0.61245 0.65216 0.65633 0.68368 0.68517 0.69621 0.70294 0.74520 0.75238 0.76032 0.76083 0.78906 0.78967 0.83464 0.83638 1-AG. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 P P N N N N H H H H C C H H H H C C H H H H 0.543491 0.543491 -0.482337 -0.482337 -0.482337 -0.482337 0.143684 0.143684 0.143684 0.143684 -0.044952 -0.044952 0.055450 0.056409 0.055450 0.056409 -0.044952 -0.044952 0.055450 0.056409 0.055450 0.056409 0.00000 0.0000 0.0000 0.0000 0.0000 -55.0085 -67.1005 -80.5800 -3.8229 0.0000 0.0000 12.5545 0.4625 -13.0170 -3.8229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -983.8080 -891.6226 -435.5899 301.7771 0.0000 335.0206 0.0000 0.0000 0.0000 -321.7188 -255.0050 -215.8666 0.0000 0.0000 124.9264 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*5.2/rA:22nP2P2NNNNHHHHCCHHHHCCHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4s11;s11;s11;s12;s12;s5;s6s17;s17;s17;s18;s18;/rC:1.0867,.1874,0;-1.0867,-.1874,0;1.4907,-.936,1.2894;1.4907,-.936,-1.2894;-1.4907,.936,1.2894;-1.4907,.936,-1.2894;2.43,-.723,1.6508;2.43,-.723,-1.6508;-2.43,.723,1.6508;-2.43,.723,-1.6508;1.4907,-2.338,.7851;1.4907,-2.338,-.7851;2.3562,-2.8727,1.1742;.5985,-2.8539,1.1444;2.3562,-2.8727,-1.1742;.5985,-2.8539,-1.1444;-1.4907,2.338,.7851;-1.4907,2.338,-.7851;-2.3562,2.8727,1.1742;-.5985,2.8539,1.1444;-2.3562,2.8727,-1.1742;-.5985,2.8539,-1.1444; 2.1331517 0.6887632 0.6430518 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 (BU)|(AG)|(BU)|(AG)|(AU)|(BG)|(AU)|(BG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AG)|(BG)|(BU)|(AU)|(AG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(AU)|(BG)|(BU)|(BU)|(AG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG) (AU)|(BU)|(BG)|(AG)|(BU)|(BU)|(AU)|(AG)|(BG)|(BU)|(AG)|(AU)|(BG)|(BG)|(AU)|(AG)|(BU)|(BU)|(AG)|(BG)|(AU)|(BG)|(AU) 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 17 18 19 20 21 22 15 15 7 7 7 7 1 1 1 1 6 6 1 1 1 1 6 6 1 1 1 1 0.010292901 0.000000000 -0.001988067 -0.010292901 0.000000000 0.001988067 -0.012256116 -0.033620283 -0.020072090 -0.012256116 0.033620283 -0.020072090 0.012256116 -0.033620283 0.020072090 0.012256116 0.033620283 0.020072090 0.005472053 0.000669821 0.025984470 0.005472053 -0.000669821 0.025984470 -0.005472053 0.000669821 -0.025984470 -0.005472053 -0.000669821 -0.025984470 -0.009644741 0.000808246 -0.005503821 -0.009644741 -0.000808246 -0.005503821 -0.002223500 -0.000904809 0.002988124 0.002381887 -0.000996027 0.003602027 -0.002223500 0.000904809 0.002988124 0.002381887 0.000996027 0.003602027 0.009644741 0.000808246 0.005503821 0.009644741 -0.000808246 0.005503821 0.002223500 -0.000904809 -0.002988124 -0.002381887 -0.000996027 -0.003602027 0.002223500 0.000904809 -0.002988124 -0.002381887 0.000996027 -0.003602027 0.033620283 0.012558362 6 -1045.47033361 0.0000 PT137.100S 2011-05-30T20:07:50.000 1-AG. -78.96446 -78.96437 -15.26978 -15.26977 -15.26970 -15.26968 -11.06580 -11.06580 -11.06542 -11.06542 -7.27776 -7.27592 -5.10135 -5.09997 -5.09963 -5.09836 -5.09737 -5.09716 -1.16358 -1.15406 -1.06495 -1.06200 -0.92830 -0.91661 -0.76747 -0.76383 -0.76265 -0.66764 -0.60660 -0.60457 -0.57420 -0.56824 -0.55656 -0.54432 -0.50476 -0.47742 -0.46574 -0.46018 -0.43749 -0.41949 -0.37303 -0.34840 -0.32725 -0.31403 -0.29315 -0.29263 -0.21564 0.36894 0.38784 0.45668 0.50126 0.55438 0.56723 0.57499 0.60981 0.61161 0.63867 0.64277 0.68144 0.68409 0.71358 0.71635 0.74491 0.75587 0.75606 0.76063 0.78825 0.78875 0.83494 0.83641 1-AG. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 P P N N N N H H H H C C H H H H C C H H H H 0.517953 0.517953 -0.474114 -0.474114 -0.474114 -0.474114 0.140032 0.140032 0.140032 0.140032 -0.043211 -0.043211 0.057624 0.060693 0.057624 0.060693 -0.043211 -0.043211 0.057624 0.060693 0.057624 0.060693 0.00000 81.601 -13.701 54.098 0.000 0.000 44.106 61.987 -1.989 43.944 0.000 0.000 39.474 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -55.4408 -66.1707 -78.4605 -4.7654 0.0000 0.0000 11.2499 0.5200 -11.7699 -4.7654 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -801.7737 -1071.0024 -459.2722 311.2227 0.0000 335.8555 0.0000 0.0000 0.0000 -311.9313 -197.7550 -256.9005 0.0000 0.0000 123.2163 (BU)|(AU)|(BG)|(BU)|(AG)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(BG)|(AU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(BG)|(AU)|(BG)|(AU) (BU)|(AU)|(BG)|(BU)|(AG)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(BG)|(AU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(BG)|(AU) (BU)|(AG)|(BU)|(AG)|(AU)|(BG)|(AU)|(BG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(AU)|(BG)|(BU)|(BU)|(AG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG) (BU)|(AG)|(BU)|(AG)|(AU)|(BG)|(AU)|(BG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(AU)|(BG)|(BU)|(BU)|(AG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(BG)|(AU)|(AG) GINC-CL170 CPYE 2011-05-30T00:00:00.000 1 PEtAm2_bis_C2h_2 0 1 P1X=1.10270716 N1P=1.75720265 H1CN=1.02864457 C1N=1.48993 H1AC=1.08923754 H1BC=1.09146635 N1PX=96.77477341 H1CNP=109.59286677 C1NP=110.682816 H1ACN=109.93896903 H1BCN=109.47387465 N1PXX=132.35816294 H1CNPX=196.83337885 C1NPX=77.46981571 H1ACNP=136.52591708 H1BCNP=-105.65800268 Version=AM64L-G03RevD.02 State=1-AG HF=-1045.4703336 RMSD=6.047e-09 RMSF=1.140e-05 Thermal=0. Dipole=0.,0.,0. PG=C02H [SGH(P2),X(C4H12N4)] 1 1. 1 P1X 2 90. 1 1. 3 90. 2 180. 0 1 P1X 2 90. 3 180. 0 3 N1P 1 N1PX 2 N1PXX 0 3 N1P 1 N1PX 2 -N1PXX 0 5 N1P 1 N1PX 4 N1PXX 0 5 N1P 1 N1PX 4 -N1PXX 0 6 H1CN 3 H1CNP 1 H1CNPX 0 7 H1CN 3 H1CNP 1 -H1CNPX 0 8 H1CN 5 H1CNP 1 H1CNPX 0 9 H1CN 5 H1CNP 1 -H1CNPX 0 6 C1N 3 C1NP 1 C1NPX 0 7 C1N 3 C1NP 1 -C1NPX 0 14 H1AC 6 H1ACN 3 H1ACNP 0 14 H1BC 6 H1BCN 3 H1BCNP 0 15 H1AC 7 H1ACN 3 -H1ACNP 0 15 H1BC 7 H1BCN 3 -H1BCNP 0 8 C1N 5 C1NP 1 C1NPX 0 9 C1N 5 C1NP 1 -C1NPX 0 20 H1AC 8 H1ACN 5 H1ACNP 0 20 H1BC 8 H1BCN 5 H1BCNP 0 21 H1AC 9 H1ACN 5 -H1ACNP 0 21 H1BC 9 H1BCN 5 -H1BCNP 0 Gaussian 03 16 C2H[SGH(P2),X(C4H12N4)] RHF STO-3G Freq #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/STO-3G Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*5.2/rA:22nP2P2NNNNHHHHCCHHHHCCHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4s11;s11;s11;s12;s12;s5;s6s17;s17;s17;s18;s18;/rC:1.1027,0,0;-1.1027,0,0;1.31,-1.2894,-1.1757;1.31,1.2894,-1.1757;-1.31,-1.2894,1.1757;-1.31,1.2894,1.1757;2.2718,-1.6508,-1.1254;2.2718,1.6508,-1.1254;-2.2718,-1.6508,1.1254;-2.2718,1.6508,1.1254;1.0718,-.7851,-2.5573;1.0718,.7851,-2.5573;1.8339,-1.1742,-3.2313;.1049,-1.1444,-2.9141;1.8339,1.1742,-3.2313;.1049,1.1444,-2.9141;-1.0718,-.7851,2.5573;-1.0718,.7851,2.5573;-1.8339,-1.1742,3.2313;-.1049,-1.1444,2.9141;-1.8339,1.1742,3.2313;-.1049,1.1444,2.9141; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/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=1,16=1,25=1,30=1,70=2,71=2/1,2,3 4/5=1,7=1/1 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 PEtAm2_bis_C2h_2 Z-Matrix taken from the checkpoint file: PEtAm2_bis_C2h_2.chk Charge = 0 Multiplicity = 1 X X,1,1. P,1,P1X,2,90. X,1,1.,3,90.,2,180.,0 P,1,P1X,2,90.,3,180.,0 N,3,N1P,1,N1PX,2,N1PXX,0 N,3,N1P,1,N1PX,2,-N1PXX,0 N,5,N1P,1,N1PX,4,N1PXX,0 N,5,N1P,1,N1PX,4,-N1PXX,0 H,6,H1CN,3,H1CNP,1,H1CNPX,0 H,7,H1CN,3,H1CNP,1,-H1CNPX,0 H,8,H1CN,5,H1CNP,1,H1CNPX,0 H,9,H1CN,5,H1CNP,1,-H1CNPX,0 C,6,C1N,3,C1NP,1,C1NPX,0 C,7,C1N,3,C1NP,1,-C1NPX,0 H,14,H1AC,6,H1ACN,3,H1ACNP,0 H,14,H1BC,6,H1BCN,3,H1BCNP,0 H,15,H1AC,7,H1ACN,3,-H1ACNP,0 H,15,H1BC,7,H1BCN,3,-H1BCNP,0 C,8,C1N,5,C1NP,1,C1NPX,0 C,9,C1N,5,C1NP,1,-C1NPX,0 H,20,H1AC,8,H1ACN,5,H1ACNP,0 H,20,H1BC,8,H1BCN,5,H1BCNP,0 H,21,H1AC,9,H1ACN,5,-H1ACNP,0 H,21,H1BC,9,H1BCN,5,-H1BCNP,0 Variables: P1X=1.10270716 N1P=1.75720265 H1CN=1.02864457 C1N=1.48993 H1AC=1.08923754 H1BC=1.09146635 N1PX=96.77477341 H1CNP=109.59286677 C1NP=110.682816 H1ACN=109.93896903 H1BCN=109.47387465 N1PXX=132.35816294 H1CNPX=196.83337885 C1NPX=77.46981571 H1ACNP=136.52591708 H1BCNP=-105.65800268 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. 0.04873 0.31400 0.52691 0.87596 1.05834 1.10385 1.32267 1.58484 1.67734 1.89504 1.89852 2.13963 2.28283 2.82818 3.09570 96.05220 Angle between quadratic step and forces= 78.29 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000323 0.000117 0.000579 0.000209 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.955077e-08 Optimization completed. -- Stationary point found. 1 0.000000 2.205414 0.000000 1.757203 2.977573 0.000000 1.757203 2.977573 2.578828 0.000000 2.977573 1.757203 3.520397 4.363892 0.000000 2.977573 1.757203 4.363892 3.520397 2.578828 0.000000 2.314763 3.921548 1.028645 3.093885 4.272516 5.173819 0.000000 2.314763 3.921548 3.093885 1.028645 5.173819 4.272516 3.301505 0.000000 3.921548 2.314763 4.272516 5.173819 1.028645 3.093885 5.070458 6.050577 0.000000 3.921548 2.314763 5.173819 4.272516 3.093885 1.028645 6.050577 5.070458 3.301505 0.000000 2.675267 3.447386 1.489930 2.503860 4.456688 4.889937 2.059054 3.069839 5.048804 5.538469 0.000000 2.675267 3.447386 2.503860 1.489930 4.889937 4.456688 3.069839 2.059054 5.538469 5.048804 1.570257 0.000000 3.514904 4.521433 2.124430 3.251077 5.414633 5.947651 2.203122 3.550667 6.005288 6.619439 1.089238 2.207746 0.000000 3.285946 3.355609 2.120253 3.224613 4.330043 4.965071 2.855060 3.963351 4.714044 5.457014 1.091466 2.187566 1.758060 0.000000 3.514904 4.521433 3.251077 2.124430 5.947651 5.414633 3.550667 2.203122 6.619439 6.005288 2.207746 1.089238 2.348471 2.909668 0.000000 3.285946 3.355609 3.224613 2.120253 4.965071 4.330043 3.963351 2.855060 5.457014 4.714044 2.187566 1.091466 2.909668 2.288891 1.758060 0.000000 3.447386 2.675267 4.456688 4.889937 1.489930 2.503860 5.048804 5.538469 2.059054 3.069839 5.545584 5.763610 6.488562 5.608011 6.766767 5.919791 0.000000 3.447386 2.675267 4.889937 4.456688 2.503860 1.489930 5.538469 5.048804 3.069839 2.059054 5.763610 5.545584 6.766767 5.919791 6.488562 5.608011 1.570257 0.000000 4.521433 3.514904 5.414633 5.947651 2.124430 3.251077 6.005288 6.619439 2.203122 3.550667 6.488562 6.766767 7.430790 6.444023 7.793071 6.848418 1.089238 2.207746 0.000000 3.355609 3.285946 4.330043 4.965071 2.120253 3.224613 4.714044 5.457014 2.855060 3.963351 5.608011 5.919791 6.444023 5.832001 6.848418 6.265082 1.091466 2.187566 1.758060 0.000000 4.521433 3.514904 5.947651 5.414633 3.251077 2.124430 6.619439 6.005288 3.550667 2.203122 6.766767 6.488562 7.793071 6.848418 7.430790 6.444023 2.207746 1.089238 2.348471 2.909668 0.000000 3.355609 3.285946 4.965071 4.330043 3.224613 2.120253 5.457014 4.714044 3.963351 2.855060 5.919791 5.608011 6.848418 6.265082 6.444023 5.832001 2.187566 1.091466 2.909668 2.288891 1.758060 0.000000 C4H12N4P2 C2H 4 C2H 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*5.2/rA:22nP2P2NNNNHHHHCCHHHHCCHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4s11;s11;s11;s12;s12;s5;s6s17;s17;s17;s18;s18;/rC:1.0867,.1874,0;-1.0867,-.1874,0;1.4907,-.936,1.2894;1.4907,-.936,-1.2894;-1.4907,.936,1.2894;-1.4907,.936,-1.2894;2.43,-.723,1.6508;2.43,-.723,-1.6508;-2.43,.723,1.6508;-2.43,.723,-1.6508;1.4907,-2.338,.7851;1.4907,-2.338,-.7851;2.3562,-2.8727,1.1742;.5985,-2.8539,1.1444;2.3562,-2.8727,-1.1742;.5985,-2.8539,-1.1444;-1.4907,2.338,.7851;-1.4907,2.338,-.7851;-2.3562,2.8727,1.1742;-.5985,2.8539,1.1444;-2.3562,2.8727,-1.1742;-.5985,2.8539,-1.1444; 2.1331517 0.6887632 0.6430518 (BU)|(AG)|(BU)|(AG)|(AU)|(BG)|(AU)|(BG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(AU)|(BG)|(BU)|(BU)|(AG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(BG)|(AU)|(AG) (BU)|(AU)|(BG)|(BU)|(AG)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(BG)|(AU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(BG)|(AU) 1 -1045.47033361 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT26.400S 2011-05-30T20:08:35.000 -78.96446 -78.96437 -15.26978 -15.26977 -15.26970 -15.26968 -11.06580 -11.06580 -11.06542 -11.06542 -7.27776 -7.27592 -5.10135 -5.09997 -5.09963 -5.09836 -5.09737 -5.09716 -1.16358 -1.15406 -1.06495 -1.06200 -0.92830 -0.91661 -0.76747 -0.76383 -0.76265 -0.66764 -0.60660 -0.60457 -0.57420 -0.56824 -0.55656 -0.54432 -0.50476 -0.47742 -0.46574 -0.46018 -0.43749 -0.41949 -0.37303 -0.34840 -0.32725 -0.31403 -0.29315 -0.29263 -0.21564 0.36894 0.38784 0.45668 0.50126 0.55438 0.56723 0.57499 0.60981 0.61161 0.63867 0.64277 0.68144 0.68409 0.71358 0.71635 0.74491 0.75587 0.75606 0.76063 0.78825 0.78875 0.83494 0.83641 1-AG. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 P P N N N N H H H H C C H H H H C C H H H H 0.517953 0.517953 -0.474114 -0.474114 -0.474114 -0.474114 0.140032 0.140032 0.140032 0.140032 -0.043211 -0.043211 0.057624 0.060693 0.057624 0.060693 -0.043211 -0.043211 0.057624 0.060693 0.057624 0.060693 0.00000 70.175 -13.905 58.166 0.000 0.000 49.195 54.745 -1.937 44.559 0.000 0.000 44.016 -80.0507 -79.3169 -0.0047 -0.0011 -0.0011 0.9552 1.3468 3.0797 40.2281 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 AU|BG|AU|BU|AG|AU|AG|BU|BG|AG|BU|AG|BG|AU|BU|AU|BG|AG|BU|AG|BG|AU|BU|AG|BU|AG|AU|BG|AU|BU|BG|AG|BU|AG|AU|BG|BU|AG|AU|BG|AU|BG|BU|AG|BG|AU|AG|BU|AU|BG|BU|AG|BG|AU|AG|BU|BG|AU|AG|BU -80.0507 -79.3169 40.2281 95.4222 126.3161 146.4911 283.5063 295.7195 319.4302 611.9138 624.1304 650.4608 727.1876 736.2709 767.5723 772.6834 773.8461 798.8753 910.3201 912.0050 941.4862 946.9109 1018.5066 1029.5254 1092.3094 1094.0112 1247.7790 1249.0296 1297.9484 1298.3085 1298.4668 1300.0231 1417.8340 1421.5451 1485.2680 1485.5166 1588.5433 1588.7719 1617.0862 1617.6413 1678.3961 1683.5312 1685.8696 1698.7263 1820.9245 1820.9519 1834.8001 1835.1816 3592.2401 3592.2471 3598.1176 3598.1938 3709.6352 3709.6383 3716.9338 3717.0214 3993.0197 3993.1070 3994.2297 3994.4323 1.6516 1.7062 5.0660 3.2401 3.7221 3.9387 3.3676 3.2472 5.7696 4.7046 9.5595 10.6946 2.5455 2.3787 2.6684 5.6426 5.8737 3.9239 1.3061 1.2807 1.6170 1.6779 1.6066 1.6507 3.0005 3.0051 1.5929 1.6170 3.1368 2.7448 3.0672 2.7697 1.2330 1.2373 1.1098 1.1090 1.3747 1.3773 1.4289 1.4287 1.2065 1.2017 1.2119 1.2017 1.0962 1.0961 1.1078 1.1079 1.0656 1.0656 1.0683 1.0683 1.1138 1.1139 1.1105 1.1105 1.0777 1.0777 1.0781 1.0782 0.0062 0.0063 0.0048 0.0174 0.0350 0.0498 0.1595 0.1673 0.3469 1.0379 2.1940 2.6660 0.7931 0.7597 0.9263 1.9849 2.0724 1.4755 0.6377 0.6276 0.8445 0.8864 0.9819 1.0308 2.1093 2.1191 1.4612 1.4863 3.1135 2.7259 3.0469 2.7579 1.4604 1.4732 1.4424 1.4420 2.0439 2.0483 2.2015 2.2027 2.0026 2.0067 2.0295 2.0432 2.1415 2.1414 2.1973 2.1984 8.1016 8.1017 8.1490 8.1494 9.0311 9.0311 9.0392 9.0400 10.1240 10.1247 10.1339 10.1362 1.5493 0.0000 0.3441 4.0524 0.0000 3.1514 0.0000 34.3996 0.0000 0.0000 35.6707 0.0000 0.0000 336.4263 11.9554 9.4869 0.0000 0.0000 12.9853 0.0000 0.0000 16.9779 17.5609 0.0000 15.1967 0.0000 4.4621 0.0000 14.0448 53.8963 0.0000 0.0000 14.9751 0.0000 0.5411 0.0000 22.7839 0.0000 0.0149 0.0000 2.0862 0.0000 14.1181 0.0000 0.0000 0.2969 0.0000 1.5747 4.1102 0.0000 14.6250 0.0000 0.0000 0.2948 0.0000 6.2079 0.0000 0.9664 0.0000 8.4578 0.0000 0.4446 0.0000 0.0000 1.8165 0.0000 8.3667 0.0000 0.8273 19.7123 0.0000 3.0015 2.2824 0.0000 0.0000 0.0000 13.6343 50.3149 0.0000 12.2243 10.6464 0.0000 0.0000 15.8947 0.0000 7.7348 0.0000 1.9203 0.0000 0.0000 0.9241 11.7694 0.0000 5.7176 0.0000 23.6167 0.0000 11.9572 0.0000 4.6049 0.0000 4.6146 0.0000 25.3554 24.4424 0.0000 33.2193 0.0000 0.0000 33.9362 0.0000 133.7082 44.5899 0.0000 100.7417 0.0000 119.4975 0.0000 222.6978 0.0000 0.4673 0.7500 0.0000 0.6924 0.5243 0.6116 0.5879 0.4755 0.7500 0.2529 0.0000 0.3854 0.7500 0.7472 0.4130 0.4712 0.7500 0.0864 0.4931 0.3992 0.7500 0.4355 0.7120 0.5639 0.5802 0.2475 0.7468 0.7500 0.7178 0.4217 0.7500 0.7005 0.6771 0.7258 0.3714 0.7500 0.7286 0.7452 0.5786 0.7500 0.6194 0.7500 0.3939 0.7492 0.7500 0.4818 0.6815 0.6972 0.6635 0.7500 0.3808 0.0421 0.7500 0.7314 0.6890 0.5069 0.7500 0.1790 0.1330 0.3160 0.6369 0.8571 0.0000 0.8182 0.6879 0.7590 0.7405 0.6446 0.8571 0.4037 0.0000 0.5564 0.8571 0.8553 0.5846 0.6405 0.8571 0.1591 0.6605 0.5706 0.8571 0.6067 0.8318 0.7212 0.7344 0.3968 0.0000 0.8571 0.8357 0.5932 0.8571 0.8239 0.8075 0.8411 0.5417 0.8571 0.8430 0.8540 0.7330 0.8571 0.7650 0.8571 0.5652 0.8566 0.8571 0.6503 0.8106 0.8216 0.7977 0.8571 0.5516 0.0808 0.8571 0.8449 0.8159 0.6728 0.8571 0.3036 0.2347 0.4803 0.00 0.00 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-0.439064 7 0.588693e+00 -0.230111 -0.529850 8 0.241026e+00 -0.617936 -1.422849 0.220843e+03 2.344084 5.397453 1 0.566741e+01 0.753385 1.734732 2 0.270990e+01 0.432953 0.996912 3 0.219101e+01 0.340645 0.784363 4 0.197301e+01 0.295130 0.679563 5 0.134154e+01 0.127603 0.293818 6 0.131582e+01 0.119196 0.274459 7 0.127237e+01 0.104614 0.240884 8 0.105506e+01 0.023278 0.053599 0.100000e+01 0.000000 0.000000 0.933860e+08 7.970282 18.352252 0.446447e+06 5.649770 13.009076 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -55.4408 -66.1707 -78.4605 -4.7654 0.0000 0.0000 11.2499 0.5200 -11.7699 -4.7654 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -801.7737 -1071.0024 -459.2722 311.2227 0.0000 335.8555 0.0000 0.0000 0.0000 -311.9313 -197.7550 -256.9005 0.0000 0.0000 123.2163 (BU)|(AU)|(BG)|(BU)|(AG)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(BG)|(AU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(BG)|(AU) (BU)|(AG)|(BU)|(AG)|(AU)|(BG)|(AU)|(BG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(AU)|(BG)|(BU)|(BU)|(AG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(BG)|(AU)|(AG) GINC-CL170 CPYE 2011-05-30T00:00:00.000 1 PEtAm2_bis_C2h_2 0 1 P1X=1.10270716 N1P=1.75720265 H1CN=1.02864457 C1N=1.48993 H1AC=1.08923754 H1BC=1.09146635 N1PX=96.77477341 H1CNP=109.59286677 C1NP=110.682816 H1ACN=109.93896903 H1BCN=109.47387465 N1PXX=132.35816294 H1CNPX=196.83337885 C1NPX=77.46981571 H1ACNP=136.52591708 H1BCNP=-105.65800268 Version=AM64L-G03RevD.02 State=1-AG HF=-1045.4703336 RMSD=1.346e-09 RMSF=1.140e-05 ZeroPoint=0.2161892 Thermal=0.2246314 Dipole=0.,0.,0. DipoleDeriv=0.4251556,0.,-0.2602271,0.,0.5728505,0.,-0.4317519,0.,0.7487809,0.4251555,-0.0000003,-0.2602272,-0.0000001,0.5728508,0.,-0.4317518,-0.0000005,0.748781,-0.2181202,-0.2218922,0.0450613,0.0156686,-0.5986014,0.1320417,0.0660863,-0.1148726,-0.4779383,-0.2181202,0.2218922,0.0450613,-0.0156686,-0.5986015,-0.1320418,0.0660864,0.1148725,-0.4779384,-0.2181203,0.2218928,0.0450613,-0.0156684,-0.5986021,-0.1320416,0.0660862,0.1148731,-0.4779384,-0.2181201,-0.2218926,0.0450614,0.0156687,-0.5986017,0.1320417,0.0660862,-0.1148722,-0.4779384,-0.0784477,0.112445,-0.0174128,-0.0174765,0.2169109,-0.0257925,0.0866429,-0.0591336,-0.0221989,-0.0784477,-0.1124451,-0.0174127,0.0174765,0.216911,0.0257925,0.0866428,0.0591336,-0.0221989,-0.0784476,-0.1124454,-0.0174127,0.0174764,0.2169114,0.0257925,0.0866429,0.0591334,-0.0221989,-0.0784478,0.1124453,-0.0174128,-0.0174765,0.2169113,-0.0257925,0.086643,-0.0591337,-0.0221988,0.1126016,0.1092917,0.1211496,0.0728034,0.1048021,-0.1575748,0.0400983,-0.0253851,0.2143463,0.1126015,-0.1092914,0.1211496,-0.0728034,0.1048022,0.1575748,0.0400982,0.0253854,0.2143463,-0.0014774,0.0078415,0.0123935,0.009575,0.0065373,0.0088127,0.0244495,-0.0255851,-0.0584276,-0.0271341,-0.0144674,-0.0310781,-0.0184337,-0.0160741,0.0069717,-0.0014011,-0.0021524,-0.030172,-0.0014773,-0.0078414,0.0123936,-0.009575,0.0065372,-0.0088127,0.0244496,0.0255852,-0.0584276,-0.0271341,0.0144674,-0.0310781,0.0184337,-0.0160742,-0.0069717,-0.0014011,0.0021521,-0.0301719,0.1126016,-0.1092917,0.1211495,-0.0728034,0.104802,0.1575748,0.0400984,0.0253852,0.2143464,0.1126016,0.1092918,0.1211496,0.0728033,0.1048019,-0.1575748,0.0400984,-0.0253855,0.2143463,-0.0014774,-0.0078414,0.0123935,-0.009575,0.0065374,-0.0088127,0.0244495,0.0255852,-0.0584276,-0.0271341,0.0144674,-0.0310781,0.0184336,-0.0160742,-0.0069717,-0.0014011,0.0021523,-0.030172,-0.0014774,0.0078414,0.0123935,0.009575,0.0065373,0.0088127,0.0244495,-0.025585,-0.0584277,-0.0271341,-0.0144674,-0.0310781,-0.0184336,-0.0160741,0.0069717,-0.0014011,-0.0021524,-0.0301719 Polar=65.1715976,-0.0000012,49.1947602,-15.1125727,0.000001,63.1697978 PolarDeriv=21.0162344,0.000001,0.3404137,-4.9571074,-0.0000025,3.0775129,-0.0000016,0.4015542,0.0000002,-0.0000002,4.9142712,0.0000009,4.3817346,-0.0000002,4.5495314,-0.5511381,0.0000004,11.7710527,-21.0162328,-0.0000024,-0.3404112,4.9571073,-0.0000004,-3.0775135,-0.0000023,-0.4015509,0.0000011,-0.0000008,-4.9142725,0.0000006,-4.3817346,-0.0000009,-4.5495376,0.5511381,0.0000011,-11.7710515,-4.629838,0.7579637,-1.7103735,0.4927407,-0.1390599,-0.8495018,0.1307099,0.3804934,-4.5483261,1.0948906,-1.5008766,-4.6829945,-0.5684167,0.3281596,-1.6103799,0.8539261,-2.4976535,-0.1082621,-4.6298374,-0.7579636,-1.7103716,0.4927409,0.1390583,-0.8495017,-0.1307088,0.3804927,4.548326,-1.0948902,-1.5008743,4.6829946,-0.5684177,-0.3281613,-1.6103833,0.8539274,2.4976521,-0.1082619,4.6298369,0.7579633,1.7103764,-0.4927405,-0.139059,0.849502,0.1307111,-0.3804961,-4.5483289,1.0948911,1.500875,-4.6829936,0.5684164,0.3281614,1.6103874,-0.8539263,-2.4976522,0.1082618,4.6298377,-0.7579622,1.7103799,-0.4927406,0.1390583,0.8495022,-0.1307081,-0.3804947,4.5483302,-1.0948902,1.5008744,4.6829941,0.5684156,-0.3281557,1.6103784,-0.853926,2.4976501,0.1082623,6.6300448,-3.5413704,1.9398412,-0.3379541,0.3128742,0.9785894,-1.3228028,2.8034628,-2.8174509,0.1492385,-0.0277507,0.2394146,-0.2820377,0.0018526,0.1246915,1.8715539,-0.9590383,0.0687823,6.6300452,3.5413708,1.9398432,-0.3379542,-0.3128749,0.9785895,1.3228023,2.8034631,2.8174516,-0.1492386,-0.027751,-0.2394146,-0.2820376,-0.0018518,0.1246928,1.871554,0.9590385,0.0687824,-6.6300448,-3.5413711,-1.9398452,0.3379539,0.3128743,-0.9785892,-1.3228039,-2.8034612,-2.8174488,0.1492383,0.0277509,0.2394144,0.2820381,0.0018527,-0.1246918,-1.8715538,-0.9590394,-0.0687829,-6.6300458,3.5413716,-1.9398471,0.3379538,-0.3128746,-0.9785893,1.3228024,-2.8034623,2.817448,-0.1492383,0.0277509,-0.2394143,0.2820391,-0.0018564,-0.1246874,-1.8715543,0.9590387,-0.0687833,0.7704044,1.106636,0.0463954,1.2977878,-0.2230365,-0.3365938,0.944521,-0.5821849,-2.2286614,-0.0945252,0.9374981,2.1058778,0.4581972,0.1209413,0.1984159,-0.2724589,-0.069418,-2.3653384,0.7704051,-1.1066384,0.0463891,1.2977867,0.2230402,-0.3365943,-0.9445208,-0.5821844,2.2286614,0.0945249,0.9374971,-2.1058775,0.4581986,-0.1209424,0.1984084,-0.2724591,0.069424,-2.3653376,2.8281744,-1.4068404,0.3670474,-2.2811713,0.4623674,1.0838959,-0.393296,1.6421197,-1.8601918,0.3902576,-2.0961764,-0.8991449,-0.7487903,0.4839566,-0.5785041,2.3201098,-1.8182662,-4.3979844,-3.1809787,-1.3484863,-0.4403836,-1.6192306,-0.3453832,-0.8292185,-0.3656979,-1.5967403,-1.6878746,-0.2857242,-1.4304302,-0.6563944,-0.0653173,-0.2815765,-0.2608524,-1.835053,-1.3089737,-2.1964204,2.8281748,1.4068412,0.3670495,-2.2811708,-0.4623699,1.0838954,0.3932958,1.6421208,1.8601912,-0.3902577,-2.0961779,0.8991449,-0.7487901,-0.4839559,-0.5785023,2.3201104,1.8182645,-4.3979841,-3.1809788,1.3484865,-0.4403856,-1.6192303,0.3453849,-0.8292179,0.365698,-1.5967405,1.6878736,0.2857243,-1.4304301,0.6563942,-0.0653178,0.2815768,-0.2608475,-1.8350536,1.3089705,-2.1964214,-0.7704039,1.1066333,-0.0463951,-1.2977877,-0.2230362,0.3365937,0.944521,0.5821842,-2.2286699,-0.0945254,-0.9374959,2.1058776,-0.4581972,0.1209419,-0.1984156,0.2724585,-0.0694227,2.3653373,-0.7704046,-1.1066346,-0.0463953,-1.2977879,0.223036,0.3365935,-0.9445212,0.5821834,2.2286689,0.0945248,-0.9374953,-2.105878,-0.4581976,-0.1209441,-0.1984095,0.2724582,0.0694259,2.3653372,-2.8281749,-1.40684,-0.3670471,2.2811712,0.4623676,-1.0838958,-0.3932959,-1.64212,-1.8601899,0.3902576,2.0961762,-0.8991446,0.74879,0.4839559,0.578503,-2.32011,-1.8182646,4.3979841,3.1809788,-1.3484869,0.4403831,1.6192307,-0.345383,0.8292182,-0.365698,1.5967405,-1.6878767,-0.2857241,1.4304306,-0.6563943,0.0653175,-0.2815766,0.2608509,1.8350535,-1.3089742,2.1964217,-2.8281744,1.4068413,-0.3670475,2.2811717,-0.4623679,-1.0838955,0.3932958,-1.6421193,1.8601921,-0.3902575,2.0961765,0.8991447,0.7487896,-0.4839551,0.5785018,-2.3201095,1.8182656,4.3979853,3.1809776,1.348487,0.4403839,1.6192307,0.3453836,0.8292184,0.3656981,1.59674,1.6878748,0.2857242,1.4304298,0.6563943,0.0653179,0.2815764,0.2608499,1.8350527,1.3089727,2.1964209 HyperPolar=0.0000261,-0.0000567,-0.0000394,0.0000851,0.0000022,-0.0000065,0.0000278,0.0000136,-0.0000076,-0.0000156 PG=C02H [SGH(P2),X(C4H12N4)] NImag=2 1 1. 1 P1X 2 90. 1 1. 3 90. 2 180. 0 1 P1X 2 90. 3 180. 0 3 N1P 1 N1PX 2 N1PXX 0 3 N1P 1 N1PX 2 -N1PXX 0 5 N1P 1 N1PX 4 N1PXX 0 5 N1P 1 N1PX 4 -N1PXX 0 6 H1CN 3 H1CNP 1 H1CNPX 0 7 H1CN 3 H1CNP 1 -H1CNPX 0 8 H1CN 5 H1CNP 1 H1CNPX 0 9 H1CN 5 H1CNP 1 -H1CNPX 0 6 C1N 3 C1NP 1 C1NPX 0 7 C1N 3 C1NP 1 -C1NPX 0 14 H1AC 6 H1ACN 3 H1ACNP 0 14 H1BC 6 H1BCN 3 H1BCNP 0 15 H1AC 7 H1ACN 3 -H1ACNP 0 15 H1BC 7 H1BCN 3 -H1BCNP 0 8 C1N 5 C1NP 1 C1NPX 0 9 C1N 5 C1NP 1 -C1NPX 0 20 H1AC 8 H1ACN 5 H1ACNP 0 20 H1BC 8 H1BCN 5 H1BCNP 0 21 H1AC 9 H1ACN 5 -H1ACNP 0 21 H1BC 9 H1BCN 5 -H1BCNP 0 Gaussian 03 30-May-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RHF 6-31G(d) FOpt #N hf/6-31g* FOpt=(ReadFC,z-matrix) Freq geom=modify guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*5.2/rA:22nP2P2NNNNHHHHCCHHHHCCHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4s11;s11;s11;s12;s12;s5;s6s17;s17;s17;s18;s18;/rC:-.9527,.6089,0;.9527,-.6089,0;-.5525,1.7939,1.2225;-.5525,1.7939,-1.2225;.5525,-1.7939,1.2225;.5525,-1.7939,-1.2225;-.3521,1.402,2.1503;-.3521,1.402,-2.1503;.3521,-1.402,2.1503;.3521,-1.402,-2.1503;.5525,2.6843,.7796;.5525,2.6843,-.7796;.3896,3.6924,1.1653;1.5251,2.3458,1.149;.3896,3.6924,-1.1653;1.5251,2.3458,-1.149;-.5525,-2.6843,.7796;-.5525,-2.6843,-.7796;-.3896,-3.6924,1.1653;-1.5251,-2.3458,1.149;-.3896,-3.6924,-1.1653;-1.5251,-2.3458,-1.149; mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PEtAm2_bis_C2h_2.chk #N hf/6-31g* FOpt=(ReadFC,z-matrix) Freq geom=modify guess=read 1/10=3,18=40,29=6,38=1/1,3 2/14=103,29=3,40=1/2 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3 4/5=1/1 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=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 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 26 100 Berny optimization. local minimum Step number 15 out of a maximum of 26 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.05946 0.11740 0.55318 0.74648 0.99993 1.09636 1.19943 1.45430 1.62393 1.81951 1.89817 2.00792 2.25783 2.40615 3.14105 96.28282 0.00000000e+00 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000013 0.000137 0.000042 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.645867e-09 Optimization completed. -- Stationary point found. 1 2.0989434 0.6898412 0.6508619 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*5.2/rA:22nP2P2NNNNHHHHCCHHHHCCHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4s11;s11;s11;s12;s12;s5;s6s17;s17;s17;s18;s18;/rC:-.9168,.6639,0;.9168,-.6639,0;-.5181,1.826,1.1889;-.5181,1.826,-1.1889;.5181,-1.826,1.1889;.5181,-1.826,-1.1889;-.5326,1.573,2.1528;-.5326,1.573,-2.1528;.5326,-1.573,2.1528;.5326,-1.573,-2.1528;.5181,2.7645,.7742;.5181,2.7645,-.7742;.2876,3.751,1.1606;1.5007,2.4851,1.1435;.2876,3.751,-1.1606;1.5007,2.4851,-1.1435;-.5181,-2.7645,.7742;-.5181,-2.7645,-.7742;-.2876,-3.751,1.1606;-1.5007,-2.4851,1.1435;-.2876,-3.751,-1.1606;-1.5007,-2.4851,-1.1435; 2.2183041 0.6623079 0.6239940 -79.96242 -79.96241 -15.56053 -15.56053 -15.56052 -15.56051 -11.26251 -11.26251 -11.26198 -11.26198 -7.50612 -7.50598 -5.40021 -5.40019 -5.39974 -5.39950 -5.39806 -5.39793 -1.22986 -1.22083 -1.13722 -1.13355 -0.98239 -0.97273 -0.81753 -0.81500 -0.81413 -0.75686 -0.69867 -0.65617 -0.64713 -0.63495 -0.58684 -0.58149 -0.55201 -0.55152 -0.53916 -0.52548 -0.52318 -0.50587 -0.50476 -0.43675 -0.41221 -0.39056 -0.38998 -0.37189 -0.27136 0.12253 0.15830 0.17321 0.18484 0.22951 0.23957 0.25460 0.27208 0.27263 0.30080 0.30341 0.31734 0.32030 0.32547 0.34916 0.35077 0.35491 0.37855 0.38032 0.39106 0.40908 0.44835 0.48347 0.49134 0.50892 0.54247 0.59800 0.62832 0.63098 0.67274 0.68857 0.70307 0.74100 0.76573 0.76874 0.78335 0.79815 0.82112 0.83528 0.85564 0.90204 0.90844 0.91414 0.92695 0.94708 0.96928 0.98252 1.00694 1.02837 1.02894 1.04089 1.06970 1.08414 1.09673 1.12010 1.12278 1.12758 1.12781 1.17553 1.18141 1.19669 1.20874 1.20979 1.21531 1.21814 1.22232 1.24834 1.25127 1.25298 1.26631 1.28011 1.29678 1.30522 1.31644 1.40288 1.42421 1.42785 1.45502 1.51170 1.52095 1.56523 1.62383 1.67963 1.76902 1.78976 1.80527 1.94550 1.99266 1.99300 2.01653 2.02740 2.11567 2.11943 2.14356 2.15538 2.22046 2.22919 2.36548 2.36737 2.38697 2.40233 2.40412 2.41544 2.47066 2.48200 2.48907 2.49439 2.50769 2.51772 2.57785 2.59940 2.70593 2.72429 2.73974 2.74180 2.75772 2.75941 2.82734 2.83730 2.97327 2.98070 2.98427 2.99364 3.14450 3.14728 3.86415 3.95250 4.23261 4.28831 4.39805 4.40454 4.62627 4.62742 4.91116 4.91480 1-AG. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 P P N N N N H H H H C C H H H H C C H H H H 0.642116 0.642116 -0.888486 -0.888486 -0.888486 -0.888486 0.348504 0.348504 0.348504 0.348504 -0.133478 -0.133478 0.183284 0.169118 0.183284 0.169118 -0.133478 -0.133478 0.183284 0.169118 0.183284 0.169118 0.00000 0.0000 0.0000 0.0000 0.0000 -86.0669 -76.3605 -66.1214 12.5494 0.0000 0.0000 -9.8840 -0.1775 10.0615 12.5494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -392.5100 -1731.0817 -385.8158 -4.1308 0.0000 52.8342 0.0000 0.0000 0.0000 -390.2051 -148.5473 -386.5349 0.0000 0.0000 13.3241 (BU)|(AG)|(BU)|(AG)|(AU)|(BG)|(AU)|(BG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(AU)|(BG)|(BU)|(BU)|(AG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(BG)|(AU)|(AG) (BU)|(AU)|(BG)|(BU)|(AG)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(BG)|(AU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(BG)|(AU)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(BG)|(BG)|(BG)|(BG)|(BG)|(BG)|(BG)|(BG)|(BG)|(BG)|(BG)|(BG)|(BG)|(BG)|(BG)|(BG)|(BG)|(BG)|(BG)|(BG)|(BG)|(BG)|(BG)|(BG)|(BG)|(BG)|(AU)|(AU)|(AU)|(AU)|(AU)|(AU)|(AU)|(AU)|(AU)|(AU)|(AU)|(AU)|(AU)|(AU)|(AU)|(AU)|(AU)|(AU)|(AU)|(AU)|(AU)|(AU)|(AU)|(AU)|(AU)|(AU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 15 15 7 7 7 7 1 1 1 1 6 6 1 1 1 1 6 6 1 1 1 1 0.001038403 0.000000000 -0.027301926 -0.001038403 0.000000000 0.027301926 -0.017279480 -0.010388330 -0.000868745 -0.017279480 0.010388330 -0.000868745 0.017279480 -0.010388330 0.000868745 0.017279480 0.010388330 0.000868745 0.012447048 0.019867381 -0.002183477 0.012447048 -0.019867381 -0.002183477 -0.012447048 0.019867381 0.002183477 -0.012447048 -0.019867381 0.002183477 0.002405063 0.003666134 0.003267091 0.002405063 -0.003666134 0.003267091 -0.002350726 0.001416121 0.006034501 0.005751913 0.001982735 0.002493331 -0.002350726 -0.001416121 0.006034501 0.005751913 -0.001982735 0.002493331 -0.002405063 0.003666134 -0.003267091 -0.002405063 -0.003666134 -0.003267091 0.002350726 0.001416121 -0.006034501 -0.005751913 0.001982735 -0.002493331 0.002350726 -0.001416121 -0.006034501 -0.005751913 -0.001982735 -0.002493331 0.027301926 0.009380755 7 -1057.66815001 0.0000 PT294.900S 2011-05-30T20:16:25.000 -79.94868 -79.94868 -15.54505 -15.54505 -15.54504 -15.54504 -11.25433 -11.25433 -11.25377 -11.25377 -7.49242 -7.49228 -5.38686 -5.38684 -5.38622 -5.38603 -5.38472 -5.38454 -1.23669 -1.22960 -1.13902 -1.13643 -0.98364 -0.97442 -0.81939 -0.81727 -0.81648 -0.76916 -0.69940 -0.66032 -0.64883 -0.64032 -0.59159 -0.58946 -0.56078 -0.55358 -0.54707 -0.52510 -0.52365 -0.50571 -0.50044 -0.43400 -0.39469 -0.38738 -0.37394 -0.35689 -0.24897 0.13707 0.17981 0.19154 0.20704 0.24566 0.24592 0.27544 0.27662 0.28416 0.28851 0.29950 0.32372 0.32638 0.34320 0.34835 0.36246 0.36347 0.38225 0.38614 0.39633 0.41368 0.45525 0.48969 0.50457 0.52752 0.54877 0.62270 0.62534 0.63903 0.66868 0.67786 0.72107 0.74105 0.76451 0.77680 0.79039 0.80591 0.82267 0.83818 0.87513 0.91633 0.92092 0.92951 0.93630 0.96269 0.97149 0.98908 1.03135 1.03455 1.04782 1.05016 1.10857 1.11587 1.12415 1.12566 1.13163 1.13976 1.16052 1.18718 1.18795 1.20111 1.21560 1.21952 1.23210 1.24169 1.24182 1.25832 1.26072 1.26218 1.28041 1.31060 1.32575 1.33054 1.33228 1.40498 1.41952 1.41996 1.48489 1.52447 1.60606 1.60723 1.63097 1.69986 1.73793 1.80576 1.88898 1.90957 1.99458 1.99678 2.03197 2.03992 2.14407 2.14587 2.15840 2.17220 2.27381 2.27538 2.34254 2.35363 2.39368 2.40506 2.41458 2.42371 2.52444 2.52613 2.53390 2.55967 2.57254 2.58135 2.61427 2.63390 2.74182 2.76296 2.78364 2.79132 2.79797 2.80939 2.83837 2.85056 3.00078 3.00273 3.04648 3.05336 3.15787 3.15823 3.88240 3.97232 4.23524 4.30759 4.43928 4.45358 4.63771 4.63793 4.92447 4.92524 1-AG. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 P P N N N N H H H H C C H H H H C C H H H H 0.626381 0.626381 -0.905286 -0.905286 -0.905286 -0.905286 0.362904 0.362904 0.362904 0.362904 -0.111348 -0.111348 0.175187 0.165353 0.175187 0.165353 -0.111348 -0.111348 0.175187 0.165353 0.175187 0.165353 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -85.4801 -72.9710 -62.7059 9.4258 0.0000 0.0000 -11.7611 0.7480 11.0131 9.4258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -376.0758 -1823.9297 -348.9600 0.8101 0.0000 42.9618 0.0000 0.0000 0.0000 -399.8333 -134.0269 -376.0657 0.0000 0.0000 -3.1264 (AU)|(BU)|(BG)|(AG)|(AG)|(BU)|(AU)|(AG)|(BU)|(BU)|(BG)|(BU)|(AU)|(AG)|(BU)|(BG)|(AG)|(BG)|(AU)|(AU)|(BG)|(AG)|(BU)|(BG)|(AU)|(AG)|(BG)|(AU)|(BU)|(BU)|(AG)|(AG)|(BU)|(AG)|(AU)|(BU)|(AG)|(BU)|(BG)|(AU)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(BG)|(BG)|(AG)|(AU)|(AG)|(AU)|(BU)|(BG)|(AU)|(AG)|(AU)|(BU)|(BU)|(AG)|(BG)|(BG)|(AU)|(AG)|(BG)|(BU)|(AG)|(BU)|(AU)|(BG)|(BU)|(AG)|(BG)|(AU)|(BG)|(BU)|(AU)|(AG)|(BU)|(BU)|(AG)|(BU)|(AG)|(AU)|(BG)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(BU)|(AG)|(AG)|(BG)|(AU)|(BU)|(BG)|(AU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(BG)|(AU)|(AU)|(BG)|(AU)|(BG)|(BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(BG)|(AU)|(BU)|(AG)|(AG)|(BU)|(AU)|(BG) (AU)|(BU)|(BG)|(AG)|(AG)|(BU)|(AU)|(AG)|(BU)|(BU)|(BG)|(BU)|(AU)|(AG)|(BG)|(AG)|(BU)|(BG)|(AU)|(AU)|(BG)|(AG)|(BU)|(BG)|(AU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BU)|(AG)|(BU)|(AG)|(AU)|(BU)|(AG)|(BU)|(BG)|(AU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(BG)|(AU)|(AG)|(BG)|(BU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BG)|(AU)|(BU)|(AU)|(AG)|(AU)|(BU)|(BG)|(AG)|(BG)|(AG)|(BG)|(AU)|(BU)|(BG)|(AG)|(AU)|(BU)|(BG)|(AG)|(BU)|(AU)|(BU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(BU)|(AG)|(BG)|(AU)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(BU)|(AG)|(AU)|(BG)|(BG)|(AU)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(BG)|(AU)|(BG)|(AU)|(AU)|(BG)|(BU)|(AG)|(AU)|(BG)|(BG)|(AU)|(AG)|(BU)|(BG)|(AU)|(BU)|(AG)|(BU)|(AG)|(BG)|(AU) (BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AG)|(AU)|(BG)|(AU)|(BG)|(AG)|(BU)|(BU)|(BU)|(AU)|(AG)|(BG)|(AG) (BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AU)|(AG)|(BG)|(AU)|(BG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AG) GINC-CL170 CPYE 2011-05-30T00:00:00.000 1 PEtAm2_bis_C2h_2 0 1 P1X=1.13196337 N1P=1.70970446 H1CN=0.99665189 C1N=1.45823004 H1AC=1.08421207 H1BC=1.08628596 N1PX=102.1100561 H1CNP=119.77351984 C1NP=113.91604441 H1ACN=109.45934812 H1BCN=112.3679227 N1PXX=134.66435148 H1CNPX=-73.47966655 C1NPX=71.53411676 H1ACNP=142.26251494 H1BCNP=-98.04177937 Version=AM64L-G03RevD.02 State=1-AG HF=-1057.66815 RMSD=3.249e-09 RMSF=2.530e-06 Thermal=0. Dipole=0.,0.,0. PG=C02H [SGH(P2),X(C4H12N4)] 1 1. 1 P1X 2 90. 1 1. 3 90. 2 180. 0 1 P1X 2 90. 3 180. 0 3 N1P 1 N1PX 2 N1PXX 0 3 N1P 1 N1PX 2 -N1PXX 0 5 N1P 1 N1PX 4 N1PXX 0 5 N1P 1 N1PX 4 -N1PXX 0 6 H1CN 3 H1CNP 1 H1CNPX 0 7 H1CN 3 H1CNP 1 -H1CNPX 0 8 H1CN 5 H1CNP 1 H1CNPX 0 9 H1CN 5 H1CNP 1 -H1CNPX 0 6 C1N 3 C1NP 1 C1NPX 0 7 C1N 3 C1NP 1 -C1NPX 0 14 H1AC 6 H1ACN 3 H1ACNP 0 14 H1BC 6 H1BCN 3 H1BCNP 0 15 H1AC 7 H1ACN 3 -H1ACNP 0 15 H1BC 7 H1BCN 3 -H1BCNP 0 8 C1N 5 C1NP 1 C1NPX 0 9 C1N 5 C1NP 1 -C1NPX 0 20 H1AC 8 H1ACN 5 H1ACNP 0 20 H1BC 8 H1BCN 5 H1BCNP 0 21 H1AC 9 H1ACN 5 -H1ACNP 0 21 H1BC 9 H1BCN 5 -H1BCNP 0 Gaussian 03 16 C2H[SGH(P2),X(C4H12N4)] RHF 6-31G(d) Freq #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/6-31G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*5.2/rA:22nP2P2NNNNHHHHCCHHHHCCHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4s11;s11;s11;s12;s12;s5;s6s17;s17;s17;s18;s18;/rC:1.132,0,0;-1.132,0,0;1.4906,-1.1889,-1.1751;1.4906,1.1889,-1.1751;-1.4906,-1.1889,1.1751;-1.4906,1.1889,1.1751;1.354,-2.1528,-.9616;1.354,2.1528,-.9616;-1.354,-2.1528,.9616;-1.354,2.1528,.9616;1.2018,-.7742,-2.543;1.2018,.7742,-2.543;1.9671,-1.1606,-3.2067;.2421,-1.1435,-2.893;1.9671,1.1606,-3.2067;.2421,1.1435,-2.893;-1.2018,-.7742,2.543;-1.2018,.7742,2.543;-1.9671,-1.1606,3.2067;-.2421,-1.1435,2.893;-1.9671,1.1606,3.2067;-.2421,1.1435,2.893; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/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=1,16=1,25=1,30=1,70=2,71=2/1,2,3 4/5=1,7=1/1 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 PEtAm2_bis_C2h_2 Z-Matrix taken from the checkpoint file: PEtAm2_bis_C2h_2.chk Charge = 0 Multiplicity = 1 X X,1,1. P,1,P1X,2,90. X,1,1.,3,90.,2,180.,0 P,1,P1X,2,90.,3,180.,0 N,3,N1P,1,N1PX,2,N1PXX,0 N,3,N1P,1,N1PX,2,-N1PXX,0 N,5,N1P,1,N1PX,4,N1PXX,0 N,5,N1P,1,N1PX,4,-N1PXX,0 H,6,H1CN,3,H1CNP,1,H1CNPX,0 H,7,H1CN,3,H1CNP,1,-H1CNPX,0 H,8,H1CN,5,H1CNP,1,H1CNPX,0 H,9,H1CN,5,H1CNP,1,-H1CNPX,0 C,6,C1N,3,C1NP,1,C1NPX,0 C,7,C1N,3,C1NP,1,-C1NPX,0 H,14,H1AC,6,H1ACN,3,H1ACNP,0 H,14,H1BC,6,H1BCN,3,H1BCNP,0 H,15,H1AC,7,H1ACN,3,-H1ACNP,0 H,15,H1BC,7,H1BCN,3,-H1BCNP,0 C,8,C1N,5,C1NP,1,C1NPX,0 C,9,C1N,5,C1NP,1,-C1NPX,0 H,20,H1AC,8,H1ACN,5,H1ACNP,0 H,20,H1BC,8,H1BCN,5,H1BCNP,0 H,21,H1AC,9,H1ACN,5,-H1ACNP,0 H,21,H1BC,9,H1BCN,5,-H1BCNP,0 Variables: P1X=1.13196337 N1P=1.70970446 H1CN=0.99665189 C1N=1.45823004 H1AC=1.08421207 H1BC=1.08628596 N1PX=102.1100561 H1CNP=119.77351984 C1NP=113.91604441 H1ACN=109.45934812 H1BCN=112.3679227 N1PXX=134.66435148 H1CNPX=-73.47966655 C1NPX=71.53411676 H1ACNP=142.26251494 H1BCNP=-98.04177937 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. 0.06388 0.09866 0.45029 0.56048 0.82200 0.96289 1.07931 1.17207 1.32597 1.45487 1.58735 1.79000 2.02908 2.13374 3.03937 78.70554 Angle between quadratic step and forces= 70.72 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000013 0.000150 0.000051 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.763378e-09 Optimization completed. -- Stationary point found. 1 0.000000 2.263927 0.000000 1.709704 3.110064 0.000000 1.709704 3.110064 2.377889 0.000000 3.110064 1.709704 3.796243 4.479488 0.000000 3.110064 1.709704 4.479488 3.796243 2.377889 0.000000 2.368270 3.426251 0.996652 3.351370 3.685979 4.881067 0.000000 2.368270 3.426251 3.351370 0.996652 4.881067 3.685979 4.305654 0.000000 3.426251 2.368270 3.685979 4.881067 0.996652 3.351370 3.321413 5.437871 0.000000 3.426251 2.368270 4.881067 3.685979 3.351370 0.996652 5.437871 3.321413 4.305654 0.000000 2.659126 3.537328 1.458230 2.410090 4.609266 4.992738 2.103377 3.330374 4.551350 5.232780 0.000000 2.659126 3.537328 2.410090 1.458230 4.992738 4.609266 3.330374 2.103377 5.232780 4.551350 1.548474 0.000000 3.511069 4.608074 2.086948 3.142452 5.581862 6.056140 2.529987 4.049109 5.421182 6.275640 1.084212 2.184009 0.000000 3.235572 3.400747 2.124167 3.154446 4.421957 4.999215 2.446417 3.978991 4.292339 5.317104 1.086286 2.172905 1.753391 0.000000 3.511069 4.608074 3.142452 2.086948 6.056140 5.581862 4.049109 2.529987 6.275640 5.421182 2.184009 1.084212 2.321239 2.895386 0.000000 3.235572 3.400747 3.154446 2.124167 4.999215 4.421957 3.978991 2.446417 5.317104 4.292339 2.172905 1.086286 2.895386 2.287090 1.753391 0.000000 3.537328 2.659126 4.609266 4.992738 1.458230 2.410090 4.551350 5.232780 2.103377 3.330374 5.625313 5.834545 6.576499 5.636557 6.844320 5.942413 0.000000 3.537328 2.659126 4.992738 4.609266 2.410090 1.458230 5.232780 4.551350 3.330374 2.103377 5.834545 5.625313 6.844320 5.942413 6.576499 5.636557 1.548474 0.000000 4.608074 3.511069 5.581862 6.056140 2.086948 3.142452 5.421182 6.275640 2.529987 4.049109 6.576499 6.844320 7.523988 6.487476 7.873916 6.884491 1.084212 2.184009 0.000000 3.400747 3.235572 4.421957 4.999215 2.124167 3.154446 4.292339 5.317104 2.446417 3.978991 5.636557 5.942413 6.487476 5.806193 6.884491 6.240405 1.086286 2.172905 1.753391 0.000000 4.608074 3.511069 6.056140 5.581862 3.142452 2.086948 6.275640 5.421182 4.049109 2.529987 6.844320 6.576499 7.873916 6.884491 7.523988 6.487476 2.184009 1.084212 2.321239 2.895386 0.000000 3.400747 3.235572 4.999215 4.421957 3.154446 2.124167 5.317104 4.292339 3.978991 2.446417 5.942413 5.636557 6.884491 6.240405 6.487476 5.806193 2.172905 1.086286 2.895386 2.287090 1.753391 0.000000 C4H12N4P2 C2H 4 C2H 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*5.2/rA:22nP2P2NNNNHHHHCCHHHHCCHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4s11;s11;s11;s12;s12;s5;s6s17;s17;s17;s18;s18;/rC:-.9168,.6639,0;.9168,-.6639,0;-.5181,1.826,1.1889;-.5181,1.826,-1.1889;.5181,-1.826,1.1889;.5181,-1.826,-1.1889;-.5326,1.573,2.1528;-.5326,1.573,-2.1528;.5326,-1.573,2.1528;.5326,-1.573,-2.1528;.5181,2.7645,.7742;.5181,2.7645,-.7742;.2876,3.751,1.1606;1.5007,2.4851,1.1435;.2876,3.751,-1.1606;1.5007,2.4851,-1.1435;-.5181,-2.7645,.7742;-.5181,-2.7645,-.7742;-.2876,-3.751,1.1606;-1.5007,-2.4851,1.1435;-.2876,-3.751,-1.1606;-1.5007,-2.4851,-1.1435; 2.2183041 0.6623079 0.6239940 (BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AU)|(AG)|(BG)|(AU)|(BG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AG) (AU)|(BU)|(BG)|(AG)|(AG)|(BU)|(AU)|(AG)|(BU)|(BU)|(BG)|(BU)|(AU)|(AG)|(BG)|(AG)|(BU)|(BG)|(AU)|(AU)|(BG)|(AG)|(BU)|(BG)|(AU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BU)|(AG)|(BU)|(AG)|(AU)|(BU)|(AG)|(BU)|(BG)|(AU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(BG)|(AU)|(AG)|(BG)|(BU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BG)|(AU)|(BU)|(AU)|(AG)|(AU)|(BU)|(BG)|(AG)|(BG)|(AG)|(BG)|(AU)|(BU)|(BG)|(AG)|(AU)|(BU)|(BG)|(AG)|(BU)|(AU)|(BU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(BU)|(AG)|(BG)|(AU)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(BU)|(AG)|(AU)|(BG)|(BG)|(AU)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(BG)|(AU)|(BG)|(AU)|(AU)|(BG)|(BU)|(AG)|(AU)|(BG)|(BG)|(AU)|(AG)|(BU)|(BG)|(AU)|(BU)|(AG)|(BU)|(AG)|(BG)|(AU) 1 -1057.66815001 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT145.900S 2011-05-30T20:19:36.000 -79.94868 -79.94868 -15.54505 -15.54505 -15.54504 -15.54504 -11.25433 -11.25433 -11.25377 -11.25377 -7.49242 -7.49228 -5.38686 -5.38684 -5.38622 -5.38603 -5.38472 -5.38454 -1.23669 -1.22960 -1.13902 -1.13643 -0.98364 -0.97442 -0.81939 -0.81727 -0.81648 -0.76916 -0.69940 -0.66032 -0.64883 -0.64032 -0.59159 -0.58946 -0.56078 -0.55358 -0.54707 -0.52510 -0.52365 -0.50571 -0.50044 -0.43400 -0.39469 -0.38738 -0.37394 -0.35689 -0.24897 0.13707 0.17981 0.19154 0.20704 0.24566 0.24592 0.27544 0.27662 0.28416 0.28851 0.29950 0.32372 0.32638 0.34320 0.34835 0.36246 0.36347 0.38225 0.38614 0.39633 0.41368 0.45525 0.48969 0.50457 0.52752 0.54877 0.62270 0.62534 0.63903 0.66868 0.67786 0.72107 0.74105 0.76451 0.77680 0.79039 0.80591 0.82267 0.83818 0.87513 0.91633 0.92092 0.92951 0.93630 0.96269 0.97149 0.98908 1.03135 1.03455 1.04782 1.05016 1.10857 1.11587 1.12415 1.12566 1.13163 1.13976 1.16052 1.18718 1.18795 1.20111 1.21560 1.21952 1.23210 1.24169 1.24182 1.25832 1.26072 1.26218 1.28041 1.31060 1.32575 1.33054 1.33228 1.40498 1.41952 1.41996 1.48489 1.52447 1.60606 1.60723 1.63097 1.69986 1.73793 1.80576 1.88898 1.90957 1.99458 1.99678 2.03197 2.03992 2.14407 2.14587 2.15840 2.17220 2.27381 2.27538 2.34254 2.35363 2.39368 2.40506 2.41458 2.42371 2.52444 2.52613 2.53390 2.55967 2.57254 2.58135 2.61427 2.63390 2.74182 2.76296 2.78364 2.79132 2.79797 2.80939 2.83837 2.85056 3.00078 3.00273 3.04648 3.05336 3.15787 3.15824 3.88240 3.97232 4.23524 4.30759 4.43928 4.45358 4.63771 4.63793 4.92447 4.92524 1-AG. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 P P N N N N H H H H C C H H H H C C H H H H 0.626381 0.626381 -0.905286 -0.905286 -0.905286 -0.905286 0.362904 0.362904 0.362904 0.362904 -0.111348 -0.111348 0.175187 0.165353 0.175187 0.165353 -0.111348 -0.111348 0.175187 0.165353 0.175187 0.165353 0.00000 86.525 -2.427 126.851 0.000 0.000 90.333 86.672 -4.083 97.041 0.000 0.000 85.984 -81.4453 -79.5198 -1.1792 -0.7259 -0.1568 0.0016 0.0035 0.0062 32.3482 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 AU|BG|AU|AU|BU|AG|BG|AG|AU|BU|BG|BU|AG|AG|BU|AG|BG|AU|BU|BG|AG|AU|BU|AG|BU|AG|BG|AU|BU|AG|BG|AU|BU|AG|BG|AU|BU|AG|AU|BG|AU|BG|AG|BU|BG|AU|AG|BU|AU|BG|BU|AG|AU|BG|BU|AG|BU|BG|AG|AU -81.4453 -79.5198 32.3482 103.7163 104.7718 137.7999 208.8379 274.0023 286.1012 287.6264 350.9313 363.1374 404.1251 571.1929 622.8268 653.8113 713.9465 718.9672 854.1500 857.9081 869.8348 874.5939 940.9126 941.2100 985.5466 991.0551 1134.8993 1135.6400 1191.7401 1194.2244 1233.1495 1233.3584 1346.6720 1347.3823 1377.4498 1377.8571 1403.2688 1404.1228 1447.9700 1448.4635 1534.6904 1535.6000 1587.9037 1588.1567 1670.5143 1670.6129 1693.3372 1694.0080 3193.0254 3193.1212 3211.8386 3211.8553 3232.1637 3232.1912 3257.3894 3257.7031 3850.0027 3851.0239 3851.5007 3852.0570 1.9600 1.8969 3.8654 3.8737 4.1147 3.9742 1.2873 6.4549 1.3176 6.6028 5.5680 1.1162 1.1712 11.4534 8.4310 8.9958 6.6684 6.5737 5.0298 3.6254 5.1576 3.5036 1.1685 1.1732 2.7454 2.6683 2.4233 2.4205 3.5713 3.4440 1.5832 1.5841 1.1059 1.1064 1.0887 1.0870 1.2404 1.2587 1.4738 1.4744 1.3508 1.3515 1.4061 1.4085 1.0871 1.0865 1.0996 1.0987 1.0665 1.0666 1.0636 1.0644 1.1003 1.1003 1.1049 1.1041 1.0776 1.0760 1.0775 1.0759 0.0077 0.0071 0.0024 0.0246 0.0266 0.0445 0.0331 0.2855 0.0635 0.3218 0.4040 0.0867 0.1127 2.2017 1.9269 2.2657 2.0026 2.0021 2.1621 1.5721 2.2992 1.5790 0.6095 0.6123 1.5711 1.5441 1.8389 1.8393 2.9884 2.8939 1.4185 1.4197 1.1816 1.1834 1.2171 1.2159 1.4391 1.4621 1.8206 1.8226 1.8744 1.8777 2.0889 2.0931 1.7873 1.7866 1.8577 1.8576 6.4067 6.4075 6.4643 6.4696 6.7723 6.7727 6.9072 6.9036 9.4105 9.4020 9.4174 9.4060 0.8271 0.0000 0.2942 9.6098 10.7301 0.0000 0.0000 0.0000 120.5197 119.4300 0.0000 458.9862 0.0000 0.0000 162.5431 0.0000 0.0000 32.5567 58.7515 0.0000 0.0000 21.5209 12.8066 0.0000 35.5135 0.0000 0.0000 2.5477 192.9545 0.0000 0.0000 0.0197 13.5747 0.0000 0.0000 2.4827 291.9235 0.0000 33.1784 0.0000 6.7608 0.0000 0.0000 21.7862 0.0000 0.0001 0.0000 16.8501 66.3839 0.0000 210.4603 0.0000 20.6121 0.0000 234.5989 0.0000 0.3636 0.0000 0.0000 58.3134 0.0000 0.2969 0.0000 0.0000 0.0000 3.3931 11.1852 14.6618 0.0000 0.0000 1.3078 0.0000 4.0151 35.0154 0.0000 7.1061 8.7339 0.0000 0.0000 1.0781 26.2269 0.0000 0.0000 2.6028 0.0000 10.4228 3.3966 0.0000 0.0000 13.8777 1.0687 0.0000 0.0000 14.0183 18.4165 0.0000 0.0000 6.6982 0.0000 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9.4258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -376.0758 -1823.9297 -348.9601 0.8101 0.0000 42.9618 0.0000 0.0000 0.0000 -399.8333 -134.0269 -376.0658 0.0000 0.0000 -3.1264 (AU)|(BU)|(BG)|(AG)|(AG)|(BU)|(AU)|(AG)|(BU)|(BU)|(BG)|(BU)|(AU)|(AG)|(BG)|(AG)|(BU)|(BG)|(AU)|(AU)|(BG)|(AG)|(BU)|(BG)|(AU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BU)|(AG)|(BU)|(AG)|(AU)|(BU)|(AG)|(BU)|(BG)|(AU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(BG)|(AU)|(AG)|(BG)|(BU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BG)|(AU)|(BU)|(AU)|(AG)|(AU)|(BU)|(BG)|(AG)|(BG)|(AG)|(BG)|(AU)|(BU)|(BG)|(AG)|(AU)|(BU)|(BG)|(AG)|(BU)|(AU)|(BU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(BU)|(AG)|(BG)|(AU)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(BU)|(AG)|(AU)|(BG)|(BG)|(AU)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(BG)|(AU)|(BG)|(AU)|(AU)|(BG)|(BU)|(AG)|(AU)|(BG)|(BG)|(AU)|(AG)|(BU)|(BG)|(AU)|(BU)|(AG)|(BU)|(AG)|(BG)|(AU) (BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AU)|(AG)|(BG)|(AU)|(BG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AG) GINC-CL170 CPYE 2011-05-30T00:00:00.000 1 PEtAm2_bis_C2h_2 0 1 P1X=1.13196337 N1P=1.70970446 H1CN=0.99665189 C1N=1.45823004 H1AC=1.08421207 H1BC=1.08628596 N1PX=102.1100561 H1CNP=119.77351984 C1NP=113.91604441 H1ACN=109.45934812 H1BCN=112.3679227 N1PXX=134.66435148 H1CNPX=-73.47966655 C1NPX=71.53411676 H1ACNP=142.26251494 H1BCNP=-98.04177937 Version=AM64L-G03RevD.02 State=1-AG HF=-1057.66815 RMSD=4.358e-10 RMSF=2.529e-06 ZeroPoint=0.194998 Thermal=0.2049873 Dipole=0.,0.,0. DipoleDeriv=0.4273437,0.,-0.2416436,0.,0.6665898,0.,-0.8497052,0.,1.19674,0.4273438,0.,-0.2416436,0.0000002,0.6665899,0.,-0.8497051,0.0000002,1.19674,-0.7930013,0.1521227,0.1441925,0.2752278,-0.5459863,-0.083242,0.3723012,-0.3597194,-1.1026725,-0.7930012,-0.1521229,0.1441923,-0.2752277,-0.5459858,0.0832421,0.3723012,0.3597195,-1.1026726,-0.7930014,-0.1521225,0.1441927,-0.2752278,-0.5459869,0.083242,0.3723013,0.3597192,-1.1026726,-0.7930013,0.1521227,0.1441926,0.2752279,-0.5459869,-0.0832421,0.3723013,-0.3597194,-1.1026724,0.3409698,-0.1333315,-0.027612,-0.0373984,0.121004,0.032297,0.0137638,0.0222702,0.1054371,0.3409698,0.1333314,-0.0276119,0.0373984,0.1210037,-0.032297,0.0137638,-0.0222701,0.1054371,0.3409699,0.1333314,-0.0276121,0.0373983,0.1210045,-0.032297,0.0137638,-0.0222702,0.1054372,0.3409695,-0.1333315,-0.027612,-0.0373986,0.1210044,0.032297,0.0137638,0.0222702,0.1054371,0.4344392,0.0448812,0.0061773,0.0456199,0.116626,-0.1487311,-0.0761789,0.0867869,0.6467623,0.4344388,-0.0448812,0.0061772,-0.04562,0.1166258,0.1487311,-0.0761789,-0.0867873,0.6467624,-0.0709707,0.0718744,0.1154195,0.0426542,-0.0055902,-0.0512102,0.1197598,-0.0918463,-0.1547402,-0.1251089,-0.087769,-0.1173556,-0.0554845,-0.0193484,-0.0121063,-0.0047933,-0.0291179,-0.0931567,-0.0709706,-0.0718743,0.1154196,-0.0426542,-0.0055902,0.0512103,0.1197597,0.0918464,-0.1547403,-0.1251088,0.0877691,-0.1173556,0.0554845,-0.0193485,0.0121062,-0.0047932,0.0291179,-0.0931568,0.4344393,-0.0448816,0.0061774,-0.0456199,0.1166261,0.1487313,-0.076179,-0.086787,0.6467624,0.4344392,0.0448812,0.0061773,0.0456199,0.1166259,-0.1487312,-0.0761791,0.0867872,0.6467623,-0.0709707,-0.0718743,0.1154194,-0.0426541,-0.0055902,0.0512101,0.1197598,0.0918464,-0.1547402,-0.125109,0.087769,-0.1173556,0.0554845,-0.0193484,0.0121063,-0.0047933,0.0291178,-0.0931567,-0.0709706,0.0718745,0.1154195,0.0426541,-0.0055901,-0.0512101,0.1197597,-0.0918465,-0.1547402,-0.1251087,-0.0877689,-0.1173556,-0.0554844,-0.0193483,-0.0121064,-0.0047932,-0.0291179,-0.0931568 Polar=102.7034559,-0.0000002,90.3333788,-19.9135415,-0.0000006,110.6731277 PolarDeriv=27.6378986,-0.0000089,-1.6291545,-2.0128718,0.0000046,-2.1777112,-0.0000069,4.5355446,-0.000015,0.0000045,2.5415033,0.0000008,3.3715939,0.0000034,3.4692493,1.4525329,-0.0000045,6.3023749,-27.6378994,-0.0000032,1.6291496,2.0128715,0.0000052,2.1777102,0.0000013,-4.5355401,-0.0000045,-0.0000014,-2.5415051,0.0000015,-3.3715949,0.0000011,-3.4692474,-1.4525282,-0.000004,-6.3023808,0.7392059,-2.044419,3.1221679,-1.4426471,1.3268789,4.0588846,-0.0745759,0.7020655,3.7072638,0.9972621,-1.9970841,-2.0591497,-1.0301001,0.9878353,-2.6298103,2.2257506,-2.013552,1.0406555,0.7392003,2.0444286,3.1221936,-1.4426423,-1.3268929,4.0588839,0.0745741,0.7020615,-3.7072662,-0.9972646,-1.9970819,2.0591519,-1.0301108,-0.987839,-2.629825,2.22576,2.0135536,1.0406516,-0.7392043,-2.0444204,-3.1221743,1.4426491,1.3268822,-4.0588874,-0.0745751,-0.7020708,3.7072496,0.9972659,1.9970841,-2.0591555,1.0301071,0.9878404,2.629816,-2.2257547,-2.0135533,-1.0406533,-0.7392092,2.0444259,-3.1221824,1.4426494,-1.3268864,-4.0588845,0.0745809,-0.7020677,-3.7072504,-0.9972696,1.9970904,2.0591558,1.0301,-0.9878425,2.6298233,-2.2257562,2.0135594,-1.0406513,0.0982929,-1.0652297,-1.0606415,0.34477,0.0486031,-0.1911367,-0.1480843,1.2693944,-8.5497403,-0.0625172,0.8973642,-0.6871167,0.1717415,-0.3720571,1.5132089,0.024347,-1.2362406,0.4684345,0.0982931,1.0652297,-1.0606441,0.3447701,-0.0486036,-0.1911371,0.1480836,1.2693962,8.5497446,0.0625174,0.8973642,0.6871169,0.17174,0.3720538,1.5132094,0.0243477,1.2362429,0.4684351,-0.0982888,-1.0652218,1.0606501,-0.3447717,0.0486011,0.1911378,-0.1480873,-1.2693908,-8.5497294,-0.0625167,-0.8973649,-0.6871175,-0.1717385,-0.372058,-1.5132152,-0.0243479,-1.2362368,-0.4684345,-0.0982958,1.065226,1.0606496,-0.3447688,-0.0486022,0.1911366,0.1480789,-1.2693915,8.5497332,0.0625197,-0.8973655,0.6871163,-0.1717379,0.3720577,-1.5132153,-0.0243461,1.2362365,-0.468436,0.2898346,3.1583499,-0.7640999,4.0170656,-1.2724143,-3.2581804,1.8669091,-0.3143071,-3.9365534,-0.7991395,1.4517957,2.6371864,3.0778648,-0.555437,-0.1853882,-1.3260363,1.4986121,-0.1284577,0.2898487,-3.1583591,-0.7641394,4.0170612,1.2724296,-3.2581822,-1.8669052,-0.3143126,3.9365647,0.7991348,1.4517979,-2.6371807,3.0778668,0.5554355,-0.1853873,-1.3260315,-1.4986108,-0.1284574,4.3898316,-2.2682751,1.1992467,-3.8940891,1.4273111,3.3231225,-1.3399682,2.1130521,-2.0453631,1.1348084,-2.653315,-1.7991822,-2.3167996,1.1204334,-0.8257031,3.7717881,-2.3109192,-5.9811945,-3.4633524,-1.9069797,-0.9343953,-2.4136538,-0.6996349,-1.8309168,-1.0253028,-1.580579,-1.4438353,-0.3449915,-1.6109165,-0.7354356,-0.9743746,-0.3747024,-0.3859435,-1.7951381,-1.4802376,-3.1447203,4.3898295,2.2682767,1.1992489,-3.8940906,-1.4273116,3.3231224,1.3399697,2.1130554,2.0453648,-1.1348079,-2.653318,1.79918,-2.3167976,-1.1204325,-0.825701,3.7717862,2.3109192,-5.9811956,-3.4633505,1.9069811,-0.9343943,-2.4136524,0.6996331,-1.8309191,1.0253041,-1.5805807,1.4438343,0.3449929,-1.6109148,0.7354299,-0.9743749,0.3747057,-0.3859444,-1.7951359,1.4802365,-3.1447204,-0.2898387,3.1583518,0.7641064,-4.0170692,-1.2724232,3.2581821,1.8669074,0.3143121,-3.9365549,-0.7991358,-1.4517979,2.6371871,-3.077866,-0.5554326,0.1853899,1.3260311,1.4986047,0.1284612,-0.2898347,-3.1583582,0.764123,-4.0170697,1.2724293,3.2581815,-1.8669068,0.3143085,3.9365519,0.7991372,-1.4517967,-2.637184,-3.0778569,0.5554334,0.185398,1.3260301,-1.4986056,0.1284637,-4.3898307,-2.2682772,-1.1992468,3.8940911,1.4273099,-3.3231217,-1.33997,-2.1130537,-2.0453653,1.1348086,2.6533164,-1.799181,2.316796,1.1204322,0.8257022,-3.771785,-2.3109178,5.9811922,3.4633502,-1.9069844,0.934393,2.4136546,-0.6996332,1.8309191,-1.0253056,1.5805784,-1.4438362,-0.3449918,1.6109148,-0.7354338,0.9743719,-0.374704,0.3859419,1.7951369,-1.4802378,3.1447207,-4.3898306,2.268278,-1.1992473,3.8940903,-1.4273108,-3.3231227,1.3399703,-2.113054,2.0453692,-1.134809,2.653316,1.7991794,2.3167949,-1.120431,0.8256997,-3.7717854,2.3109184,5.9811926,3.4633495,1.9069832,0.934391,2.4136536,0.6996311,1.8309192,1.0253062,1.5805795,1.4438358,0.3449916,1.6109133,0.7354329,0.9743748,0.3747031,0.3859422,1.7951348,1.4802366,3.1447197 HyperPolar=0.0001446,-0.0002133,0.0000444,0.0000151,-0.000066,-0.0000841,0.0000263,0.0000335,0.0000488,-0.0001249 PG=C02H [SGH(P2),X(C4H12N4)] NImag=2 1 1. 1 P1X 2 90. 1 1. 3 90. 2 180. 0 1 P1X 2 90. 3 180. 0 3 N1P 1 N1PX 2 N1PXX 0 3 N1P 1 N1PX 2 -N1PXX 0 5 N1P 1 N1PX 4 N1PXX 0 5 N1P 1 N1PX 4 -N1PXX 0 6 H1CN 3 H1CNP 1 H1CNPX 0 7 H1CN 3 H1CNP 1 -H1CNPX 0 8 H1CN 5 H1CNP 1 H1CNPX 0 9 H1CN 5 H1CNP 1 -H1CNPX 0 6 C1N 3 C1NP 1 C1NPX 0 7 C1N 3 C1NP 1 -C1NPX 0 14 H1AC 6 H1ACN 3 H1ACNP 0 14 H1BC 6 H1BCN 3 H1BCNP 0 15 H1AC 7 H1ACN 3 -H1ACNP 0 15 H1BC 7 H1BCN 3 -H1BCNP 0 8 C1N 5 C1NP 1 C1NPX 0 9 C1N 5 C1NP 1 -C1NPX 0 20 H1AC 8 H1ACN 5 H1ACNP 0 20 H1BC 8 H1BCN 5 H1BCNP 0 21 H1AC 9 H1ACN 5 -H1ACNP 0 21 H1BC 9 H1BCN 5 -H1BCNP 0 Gaussian 03 30-May-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RHF 6-31+G(d) FOpt #N hf/6-31+g* FOpt=(ReadFC,z-matrix) Freq geom=modify guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*5.2/rA:22nP2P2NNNNHHHHCCHHHHCCHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4s11;s11;s11;s12;s12;s5;s6s17;s17;s17;s18;s18;/rC:-.9168,.6639,0;.9168,-.6639,0;-.5181,1.826,1.1889;-.5181,1.826,-1.1889;.5181,-1.826,1.1889;.5181,-1.826,-1.1889;-.3414,1.5352,2.1257;-.3414,1.5352,-2.1257;.3414,-1.5352,2.1257;.3414,-1.5352,-2.1257;.5181,2.7645,.7742;.5181,2.7645,-.7742;.2876,3.751,1.1606;1.5007,2.4851,1.1435;.2876,3.751,-1.1606;1.5007,2.4851,-1.1435;-.5181,-2.7645,.7742;-.5181,-2.7645,-.7742;-.2876,-3.751,1.1606;-1.5007,-2.4851,1.1435;-.2876,-3.751,-1.1606;-1.5007,-2.4851,-1.1435; mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PEtAm2_bis_C2h_2.chk #N hf/6-31+g* FOpt=(ReadFC,z-matrix) Freq geom=modify guess=read 1/10=3,18=40,29=6,38=1/1,3 2/14=103,29=3,40=1/2 3/5=1,6=6,7=11,11=9,16=1,25=1,30=1/1,2,3 4/5=1/1 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=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 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 26 100 Berny optimization. local minimum Step number 7 out of a maximum of 26 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.04563 0.08588 0.45029 0.55950 0.82595 0.96342 1.09590 1.17425 1.32668 1.45487 1.58798 1.79485 2.03939 2.13949 3.04969 78.71918 0.00000000e+00 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000049 0.000139 0.000052 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.814277e-09 Optimization completed. -- Stationary point found. 1 2.2292494 0.6633053 0.6247384 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*5.2/rA:22nP2P2NNNNHHHHCCHHHHCCHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4s11;s11;s11;s12;s12;s5;s6s17;s17;s17;s18;s18;/rC:-.9214,.664,0;.9214,-.664,0;-.5188,1.8249,1.1875;-.5188,1.8249,-1.1875;.5188,-1.8249,1.1875;.5188,-1.8249,-1.1875;-.5577,1.5913,2.1559;-.5577,1.5913,-2.1559;.5577,-1.5913,2.1559;.5577,-1.5913,-2.1559;.5188,2.7639,.7742;.5188,2.7639,-.7742;.2869,3.7497,1.1607;1.4997,2.4815,1.1451;.2869,3.7497,-1.1607;1.4997,2.4815,-1.1451;-.5188,-2.7639,.7742;-.5188,-2.7639,-.7742;-.2869,-3.7497,1.1607;-1.4997,-2.4815,1.1451;-.2869,-3.7497,-1.1607;-1.4997,-2.4815,-1.1451; 2.2129284 0.6619349 0.6242925 -79.96133 -79.96133 -15.55796 -15.55796 -15.55795 -15.55794 -11.25867 -11.25867 -11.25811 -11.25811 -7.50473 -7.50459 -5.39907 -5.39904 -5.39859 -5.39840 -5.39681 -5.39665 -1.25049 -1.24324 -1.15394 -1.15109 -0.99003 -0.97980 -0.82646 -0.82310 -0.82041 -0.78228 -0.71083 -0.66694 -0.65442 -0.64536 -0.59703 -0.59429 -0.56694 -0.56131 -0.55187 -0.53762 -0.53680 -0.50679 -0.50658 -0.44576 -0.40582 -0.39756 -0.38743 -0.36930 -0.26002 0.05555 0.06841 0.07062 0.08179 0.08345 0.09780 0.10348 0.10617 0.10883 0.11648 0.11987 0.14109 0.14454 0.14851 0.15776 0.16203 0.16218 0.16372 0.16821 0.16999 0.18029 0.19357 0.19751 0.21223 0.23143 0.23674 0.23699 0.23872 0.26173 0.27023 0.27667 0.28678 0.29595 0.30842 0.31457 0.31730 0.32073 0.33598 0.33658 0.34271 0.34907 0.36819 0.37294 0.38095 0.40529 0.40695 0.41433 0.41855 0.42386 0.43513 0.46081 0.46701 0.46903 0.47416 0.47812 0.48992 0.49958 0.50934 0.51529 0.53442 0.55689 0.57787 0.59547 0.61726 0.67605 0.69493 0.71999 0.72317 0.79341 0.80260 0.81726 0.83257 0.88044 0.88597 0.88995 0.91423 0.91502 0.92437 0.96109 0.96812 0.99477 1.00881 1.02399 1.02692 1.03507 1.03628 1.09851 1.10473 1.13021 1.15951 1.20108 1.20899 1.21491 1.21884 1.24926 1.25675 1.27004 1.27426 1.29332 1.30514 1.31964 1.33602 1.34859 1.36230 1.37647 1.37862 1.37988 1.39065 1.39259 1.40135 1.40237 1.41128 1.42391 1.42649 1.46109 1.48879 1.55592 1.56638 1.61157 1.64637 1.65542 1.67835 1.71225 1.80665 1.84736 1.89248 1.92197 2.01613 2.02496 2.05806 2.06739 2.15167 2.18388 2.18757 2.18853 2.28231 2.28867 2.37984 2.38176 2.42497 2.44056 2.45635 2.45671 2.52272 2.52515 2.58455 2.59391 2.59778 2.60326 2.63518 2.63939 2.78383 2.78947 2.79336 2.79832 2.82433 2.83359 2.89447 2.90948 3.03114 3.03451 3.06966 3.07419 3.17270 3.18775 3.89493 3.98004 4.48494 4.50697 4.53013 4.53997 4.70112 4.72803 4.99135 4.99292 1-AG. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 P P N N N N H H H H C C H H H H C C H H H H 0.695472 0.695472 -0.919088 -0.919088 -0.919088 -0.919088 0.424738 0.424738 0.424738 0.424738 -0.245755 -0.245755 0.199010 0.193358 0.199010 0.193358 -0.245755 -0.245755 0.199010 0.193358 0.199010 0.193358 0.00000 0.0000 0.0000 0.0000 0.0000 -87.6093 -74.7242 -65.5592 11.2334 0.0000 0.0000 -11.6451 1.2401 10.4050 11.2334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -390.1699 -1852.0617 -373.7932 2.1510 0.0000 43.5844 0.0000 0.0000 0.0000 -411.0404 -146.3716 -393.6614 0.0000 0.0000 10.6426 (BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AU)|(AG)|(BG)|(AU)|(BG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AG) (AU)|(BU)|(BG)|(AG)|(AG)|(BU)|(AU)|(AG)|(BU)|(BU)|(BG)|(BU)|(AU)|(AG)|(BG)|(AG)|(BU)|(BG)|(AU)|(AU)|(BG)|(AG)|(BU)|(BG)|(AU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BU)|(AG)|(BU)|(AG)|(AU)|(BU)|(AG)|(BU)|(BG)|(AU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(BG)|(AU)|(AG)|(BG)|(BU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BG)|(AU)|(BU)|(AU)|(AG)|(AU)|(BU)|(BG)|(AG)|(BG)|(AG)|(BG)|(AU)|(BU)|(BG)|(AG)|(AU)|(BU)|(BG)|(AG)|(BU)|(AU)|(BU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(BU)|(AG)|(BG)|(AU)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(BU)|(AG)|(AU)|(BG)|(BG)|(AU)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(BG)|(AU)|(BG)|(AU)|(AU)|(BG)|(BU)|(AG)|(AU)|(BG)|(BG)|(AU)|(AG)|(BU)|(BG)|(AU)|(BU)|(AG)|(BU)|(AG)|(BG)|(AU)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(BG)|(BG)|(BG)|(BG)|(BG)|(BG)|(BG)|(BG)|(BG)|(AU)|(AU)|(AU)|(AU)|(AU)|(AU)|(AU)|(AU)|(AU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 15 15 7 7 7 7 1 1 1 1 6 6 1 1 1 1 6 6 1 1 1 1 0.000290725 0.000000000 0.005138884 -0.000290725 0.000000000 -0.005138884 -0.003155731 -0.009757322 -0.009510774 -0.003155731 0.009757322 -0.009510774 0.003155731 -0.009757322 0.009510774 0.003155731 0.009757322 0.009510774 0.003386128 -0.002874022 0.011181145 0.003386128 0.002874022 0.011181145 -0.003386128 -0.002874022 -0.011181145 -0.003386128 0.002874022 -0.011181145 0.001389327 0.010599287 -0.005715093 0.001389327 -0.010599287 -0.005715093 0.000022156 -0.000387433 0.000543113 0.000069040 -0.000498377 0.001163864 0.000022156 0.000387433 0.000543113 0.000069040 0.000498377 0.001163864 -0.001389327 0.010599287 0.005715093 -0.001389327 -0.010599287 0.005715093 -0.000022156 -0.000387433 -0.000543113 -0.000069040 -0.000498377 -0.001163864 -0.000022156 0.000387433 -0.000543113 -0.000069040 0.000498377 -0.001163864 0.011181145 0.005519111 7 -1057.68417448 0.0000 PT200S 2011-05-30T20:24:44.000 -79.95676 -79.95676 -15.55251 -15.55251 -15.55250 -15.55250 -11.25829 -11.25829 -11.25773 -11.25773 -7.49937 -7.49923 -5.39377 -5.39374 -5.39318 -5.39303 -5.39172 -5.39152 -1.24192 -1.23491 -1.14391 -1.14129 -0.98789 -0.97885 -0.82346 -0.82187 -0.82139 -0.77526 -0.70291 -0.66480 -0.65283 -0.64452 -0.59732 -0.59499 -0.56602 -0.55822 -0.55186 -0.52913 -0.52839 -0.50990 -0.50391 -0.43734 -0.39944 -0.39235 -0.37762 -0.35917 -0.25415 0.05751 0.07025 0.07196 0.08165 0.08509 0.09901 0.10221 0.10912 0.10983 0.11821 0.12145 0.14267 0.14441 0.14983 0.15945 0.16321 0.16430 0.16801 0.16903 0.17130 0.18149 0.19860 0.20018 0.21588 0.23590 0.23822 0.23847 0.24112 0.25987 0.26880 0.27243 0.29293 0.29840 0.31340 0.31659 0.31961 0.32417 0.33463 0.33680 0.35461 0.35939 0.36913 0.37929 0.38460 0.40546 0.40904 0.41145 0.41375 0.42466 0.43710 0.45271 0.46179 0.46221 0.47137 0.48010 0.48547 0.50822 0.51260 0.51783 0.52880 0.56106 0.57558 0.58453 0.62798 0.68466 0.69914 0.72342 0.73851 0.78199 0.80511 0.82373 0.84321 0.87959 0.89121 0.89403 0.91459 0.92359 0.92482 0.96132 0.97500 0.99203 1.01872 1.02915 1.03041 1.03974 1.04794 1.10467 1.10897 1.13793 1.16520 1.20594 1.20933 1.21642 1.22130 1.25098 1.25612 1.27212 1.27981 1.28774 1.32482 1.32533 1.33344 1.35656 1.37364 1.37865 1.38177 1.38962 1.39005 1.39149 1.40479 1.40959 1.41412 1.42349 1.43480 1.46065 1.48401 1.57054 1.59583 1.61456 1.65014 1.68687 1.68846 1.70073 1.82041 1.82728 1.91964 1.93443 2.00858 2.01431 2.05139 2.05664 2.15573 2.18200 2.18404 2.19043 2.28567 2.28714 2.34832 2.37010 2.42602 2.43338 2.43455 2.43646 2.53021 2.53254 2.55378 2.57079 2.61169 2.61350 2.64737 2.66339 2.79730 2.80249 2.80291 2.81319 2.82891 2.84612 2.89437 2.90664 3.05041 3.05215 3.06379 3.06692 3.16632 3.17657 3.89777 3.98533 4.49595 4.53026 4.53397 4.54510 4.69668 4.72900 4.99092 4.99615 1-AG. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 P P N N N N H H H H C C H H H H C C H H H H 0.704105 0.704105 -0.942418 -0.942418 -0.942418 -0.942418 0.436586 0.436586 0.436586 0.436586 -0.232897 -0.232897 0.194215 0.192461 0.194215 0.192461 -0.232897 -0.232897 0.194215 0.192461 0.194215 0.192461 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -86.6710 -73.4405 -63.9440 9.2088 0.0000 0.0000 -11.9859 1.2447 10.7411 9.2088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -395.9003 -1849.0833 -361.3583 3.4149 0.0000 41.7893 0.0000 0.0000 0.0000 -410.2134 -139.1693 -381.2993 0.0000 0.0000 -3.7783 (AU)|(AG)|(BU)|(BU)|(BG)|(AG)|(BG)|(AU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BU)|(BG)|(AU)|(AG)|(BU)|(BG)|(AG)|(AU)|(BU)|(BG)|(AG)|(AU)|(BG)|(BU)|(AU)|(AG)|(BU)|(BG)|(AG)|(AU)|(BU)|(AG)|(BG)|(BU)|(AG)|(AU)|(AG)|(BU)|(BG)|(BU)|(AG)|(BU)|(BG)|(AG)|(BU)|(AU)|(AU)|(BG)|(AU)|(BU)|(BG)|(AG)|(BG)|(AG)|(BU)|(AU)|(AU)|(BG)|(AU)|(BG)|(AG)|(AG)|(BU)|(BG)|(BU)|(BU)|(AU)|(AG)|(BU)|(AU)|(BU)|(AG)|(AU)|(AG)|(BG)|(BU)|(AG)|(BU)|(AG)|(AG)|(BG)|(BG)|(AU)|(AU)|(BU)|(AG)|(BG)|(AG)|(BU)|(AU)|(BG)|(AU)|(AG)|(BG)|(BU)|(BU)|(AU)|(BG)|(AG)|(BG)|(BU)|(AG)|(AU)|(AG)|(BU)|(BG)|(AU)|(AG)|(BG)|(AU)|(BU)|(BU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BG)|(AU)|(BU)|(BU)|(AG)|(BU)|(AG)|(AU)|(BG)|(AU)|(BG)|(AU)|(BU)|(AG)|(BG)|(BU)|(AG)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(BG)|(AU)|(BG)|(BU)|(AU)|(AG)|(AG)|(BU)|(AG)|(BU)|(BG)|(AU)|(AU)|(BG)|(AU)|(BG)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(BG)|(AG)|(BU)|(AU)|(AG)|(BU)|(AU)|(BG) (AU)|(AG)|(BU)|(BU)|(BG)|(AG)|(BG)|(AU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BU)|(BG)|(BU)|(AG)|(AU)|(BG)|(AG)|(AU)|(BU)|(BG)|(AG)|(AU)|(BG)|(BU)|(AU)|(AG)|(BG)|(BU)|(AU)|(AG)|(AG)|(BG)|(BU)|(BU)|(AU)|(AG)|(BU)|(AG)|(BG)|(BU)|(AG)|(BU)|(BG)|(AG)|(BU)|(AU)|(AU)|(AG)|(BU)|(BG)|(AU)|(BG)|(AG)|(BG)|(BU)|(AU)|(AU)|(BG)|(BG)|(AU)|(AG)|(AG)|(BU)|(BG)|(BU)|(BU)|(AU)|(AG)|(BU)|(AU)|(BU)|(AG)|(AU)|(AG)|(BG)|(BU)|(AG)|(BU)|(AG)|(AG)|(BG)|(AU)|(BG)|(AU)|(BU)|(AG)|(BG)|(AG)|(BU)|(AU)|(BG)|(AU)|(AG)|(BG)|(BU)|(BU)|(AU)|(AG)|(BG)|(BG)|(BU)|(AG)|(AU)|(AG)|(BU)|(BG)|(BU)|(AU)|(BG)|(AU)|(AG)|(AG)|(BU)|(BG)|(BU)|(AU)|(AG)|(AU)|(BG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AU)|(BG)|(AU)|(AG)|(BU)|(BG)|(AG)|(BU)|(BU)|(AG)|(BU)|(AU)|(AG)|(BG)|(BG)|(AU)|(BG)|(AU)|(AG)|(BU)|(BU)|(AG)|(BG)|(AG)|(BU)|(AU)|(AU)|(BG)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AU)|(BG)|(AG)|(BU)|(BG)|(AG)|(BU)|(AU)|(AG)|(BU)|(AU)|(BG) (BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(AU)|(BG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AU)|(AG)|(BG)|(BG)|(AU)|(AG)|(BU)|(BU)|(BU)|(AG)|(AU)|(BG)|(AG) (BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AU)|(AG)|(BG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AU)|(AG)|(BG)|(AU)|(BG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AG) GINC-CL170 CPYE 2011-05-30T00:00:00.000 1 PEtAm2_bis_C2h_2 0 1 P1X=1.13569329 N1P=1.70876294 H1CN=0.99689836 C1N=1.4592019 H1AC=1.08400721 H1BC=1.0860268 N1PX=101.89516363 H1CNP=120.4423101 C1NP=114.06975234 H1ACN=109.391991 H1BCN=112.22569058 N1PXX=134.74978976 H1CNPX=-75.60057862 C1NPX=71.41444109 H1ACNP=142.12676254 H1BCNP=-98.10654012 Version=AM64L-G03RevD.02 State=1-AG HF=-1057.6841745 RMSD=4.067e-09 RMSF=2.630e-06 Thermal=0. Dipole=0.,0.,0. PG=C02H [SGH(P2),X(C4H12N4)] 1 1. 1 P1X 2 90. 1 1. 3 90. 2 180. 0 1 P1X 2 90. 3 180. 0 3 N1P 1 N1PX 2 N1PXX 0 3 N1P 1 N1PX 2 -N1PXX 0 5 N1P 1 N1PX 4 N1PXX 0 5 N1P 1 N1PX 4 -N1PXX 0 6 H1CN 3 H1CNP 1 H1CNPX 0 7 H1CN 3 H1CNP 1 -H1CNPX 0 8 H1CN 5 H1CNP 1 H1CNPX 0 9 H1CN 5 H1CNP 1 -H1CNPX 0 6 C1N 3 C1NP 1 C1NPX 0 7 C1N 3 C1NP 1 -C1NPX 0 14 H1AC 6 H1ACN 3 H1ACNP 0 14 H1BC 6 H1BCN 3 H1BCNP 0 15 H1AC 7 H1ACN 3 -H1ACNP 0 15 H1BC 7 H1BCN 3 -H1BCNP 0 8 C1N 5 C1NP 1 C1NPX 0 9 C1N 5 C1NP 1 -C1NPX 0 20 H1AC 8 H1ACN 5 H1ACNP 0 20 H1BC 8 H1BCN 5 H1BCNP 0 21 H1AC 9 H1ACN 5 -H1ACNP 0 21 H1BC 9 H1BCN 5 -H1BCNP 0 Gaussian 03 16 C2H[SGH(P2),X(C4H12N4)] RHF 6-31+G(d) Freq #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/6-31+G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*5.2/rA:22nP2P2NNNNHHHHCCHHHHCCHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4s11;s11;s11;s12;s12;s5;s6s17;s17;s17;s18;s18;/rC:1.1357,0,0;-1.1357,0,0;1.4879,-1.1875,-1.1772;1.4879,1.1875,-1.1772;-1.4879,-1.1875,1.1772;-1.4879,1.1875,1.1772;1.3829,-2.1559,-.9649;1.3829,2.1559,-.9649;-1.3829,-2.1559,.9649;-1.3829,2.1559,.9649;1.1951,-.7742,-2.5456;1.1951,.7742,-2.5456;1.9596,-1.1607,-3.2098;.2342,-1.1451,-2.8901;1.9596,1.1607,-3.2098;.2342,1.1451,-2.8901;-1.1951,-.7742,2.5456;-1.1951,.7742,2.5456;-1.9596,-1.1607,3.2098;-.2342,-1.1451,2.8901;-1.9596,1.1607,3.2098;-.2342,1.1451,2.8901; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/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=1,16=1,25=1,30=1,70=2,71=2/1,2,3 4/5=1,7=1/1 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 PEtAm2_bis_C2h_2 Z-Matrix taken from the checkpoint file: PEtAm2_bis_C2h_2.chk Charge = 0 Multiplicity = 1 X X,1,1. P,1,P1X,2,90. X,1,1.,3,90.,2,180.,0 P,1,P1X,2,90.,3,180.,0 N,3,N1P,1,N1PX,2,N1PXX,0 N,3,N1P,1,N1PX,2,-N1PXX,0 N,5,N1P,1,N1PX,4,N1PXX,0 N,5,N1P,1,N1PX,4,-N1PXX,0 H,6,H1CN,3,H1CNP,1,H1CNPX,0 H,7,H1CN,3,H1CNP,1,-H1CNPX,0 H,8,H1CN,5,H1CNP,1,H1CNPX,0 H,9,H1CN,5,H1CNP,1,-H1CNPX,0 C,6,C1N,3,C1NP,1,C1NPX,0 C,7,C1N,3,C1NP,1,-C1NPX,0 H,14,H1AC,6,H1ACN,3,H1ACNP,0 H,14,H1BC,6,H1BCN,3,H1BCNP,0 H,15,H1AC,7,H1ACN,3,-H1ACNP,0 H,15,H1BC,7,H1BCN,3,-H1BCNP,0 C,8,C1N,5,C1NP,1,C1NPX,0 C,9,C1N,5,C1NP,1,-C1NPX,0 H,20,H1AC,8,H1ACN,5,H1ACNP,0 H,20,H1BC,8,H1BCN,5,H1BCNP,0 H,21,H1AC,9,H1ACN,5,-H1ACNP,0 H,21,H1BC,9,H1BCN,5,-H1BCNP,0 Variables: P1X=1.13569329 N1P=1.70876294 H1CN=0.99689836 C1N=1.4592019 H1AC=1.08400721 H1BC=1.0860268 N1PX=101.89516363 H1CNP=120.4423101 C1NP=114.06975234 H1ACN=109.391991 H1BCN=112.22569058 N1PXX=134.74978976 H1CNPX=-75.60057862 C1NPX=71.41444109 H1ACNP=142.12676254 H1BCNP=-98.10654012 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. 0.04856 0.09864 0.44400 0.55155 0.81518 0.95367 1.06396 1.17297 1.32002 1.45406 1.58395 1.78221 2.02924 2.13650 3.04298 78.80337 Angle between quadratic step and forces= 83.47 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000049 0.000137 0.000051 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.279878e-09 Optimization completed. -- Stationary point found. 1 0.000000 2.271387 0.000000 1.708763 3.111124 0.000000 1.708763 3.111124 2.374967 0.000000 3.111124 1.708763 3.794503 4.476464 0.000000 3.111124 1.708763 4.476464 3.794503 2.374967 0.000000 2.374840 3.452819 0.996898 3.351709 3.710477 4.899774 0.000000 2.374840 3.452819 3.351709 0.996898 4.899774 3.710477 4.311699 0.000000 3.452819 2.374840 3.710477 4.899774 0.996898 3.351709 3.372492 5.473979 0.000000 3.452819 2.374840 4.899774 3.710477 3.351709 0.996898 5.473979 3.372492 4.311699 0.000000 2.661395 3.537215 1.459202 2.409673 4.607402 4.990532 2.107819 3.334497 4.569318 5.249251 0.000000 2.661395 3.537215 2.409673 1.459202 4.990532 4.607402 3.334497 2.107819 5.249251 4.569318 1.548339 0.000000 3.511231 4.607692 2.086801 3.141351 5.579538 6.053478 2.522348 4.046182 5.439724 6.292849 1.084007 2.183907 0.000000 3.236710 3.397087 2.123109 3.153826 4.416972 4.994864 2.459114 3.990197 4.300866 5.326526 1.086027 2.173794 1.754858 0.000000 3.511231 4.607692 3.141351 2.086801 6.053478 5.579538 4.046182 2.522348 6.292849 5.439724 2.183907 1.084007 2.321440 2.897580 0.000000 3.236710 3.397087 3.153826 2.123109 4.994864 4.416972 3.990197 2.459114 5.326526 4.300866 2.173794 1.086027 2.897580 2.290149 1.754858 0.000000 3.537215 2.661395 4.607402 4.990532 1.459202 2.409673 4.569318 5.249251 2.107819 3.334497 5.624347 5.833578 6.574636 5.632658 6.842530 5.939088 0.000000 3.537215 2.661395 4.990532 4.607402 2.409673 1.459202 5.249251 4.569318 3.334497 2.107819 5.833578 5.624347 6.842530 5.939088 6.574636 5.632658 1.548339 0.000000 4.607692 3.511231 5.579538 6.053478 2.086801 3.141351 5.439724 6.292849 2.522348 4.046182 6.574636 6.842530 7.521360 6.482353 7.871463 6.880214 1.084007 2.183907 0.000000 3.397087 3.236710 4.416972 4.994864 2.123109 3.153826 4.300866 5.326526 2.459114 3.990197 5.632658 5.939088 6.482353 5.799053 6.880214 6.234885 1.086027 2.173794 1.754858 0.000000 4.607692 3.511231 6.053478 5.579538 3.141351 2.086801 6.292849 5.439724 4.046182 2.522348 6.842530 6.574636 7.871463 6.880214 7.521360 6.482353 2.183907 1.084007 2.321440 2.897580 0.000000 3.397087 3.236710 4.994864 4.416972 3.153826 2.123109 5.326526 4.300866 3.990197 2.459114 5.939088 5.632658 6.880214 6.234885 6.482353 5.799053 2.173794 1.086027 2.897580 2.290149 1.754858 0.000000 C4H12N4P2 C2H 4 C2H 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*5.2/rA:22nP2P2NNNNHHHHCCHHHHCCHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4s11;s11;s11;s12;s12;s5;s6s17;s17;s17;s18;s18;/rC:-.9214,.664,0;.9214,-.664,0;-.5188,1.8249,1.1875;-.5188,1.8249,-1.1875;.5188,-1.8249,1.1875;.5188,-1.8249,-1.1875;-.5577,1.5913,2.1559;-.5577,1.5913,-2.1559;.5577,-1.5913,2.1559;.5577,-1.5913,-2.1559;.5188,2.7639,.7742;.5188,2.7639,-.7742;.2869,3.7497,1.1607;1.4997,2.4815,1.1451;.2869,3.7497,-1.1607;1.4997,2.4815,-1.1451;-.5188,-2.7639,.7742;-.5188,-2.7639,-.7742;-.2869,-3.7497,1.1607;-1.4997,-2.4815,1.1451;-.2869,-3.7497,-1.1607;-1.4997,-2.4815,-1.1451; 2.2129284 0.6619349 0.6242925 (BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AU)|(AG)|(BG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AU)|(AG)|(BG)|(AU)|(BG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AG) (AU)|(AG)|(BU)|(BU)|(BG)|(AG)|(BG)|(AU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BU)|(BG)|(BU)|(AG)|(AU)|(BG)|(AG)|(AU)|(BU)|(BG)|(AG)|(AU)|(BG)|(BU)|(AU)|(AG)|(BG)|(BU)|(AU)|(AG)|(AG)|(BG)|(BU)|(BU)|(AU)|(AG)|(BU)|(AG)|(BG)|(BU)|(AG)|(BU)|(BG)|(AG)|(BU)|(AU)|(AU)|(AG)|(BU)|(BG)|(AU)|(BG)|(AG)|(BG)|(BU)|(AU)|(AU)|(BG)|(BG)|(AU)|(AG)|(AG)|(BU)|(BG)|(BU)|(BU)|(AU)|(AG)|(BU)|(AU)|(BU)|(AG)|(AU)|(AG)|(BG)|(BU)|(AG)|(BU)|(AG)|(AG)|(BG)|(AU)|(BG)|(AU)|(BU)|(AG)|(BG)|(AG)|(BU)|(AU)|(BG)|(AU)|(AG)|(BG)|(BU)|(BU)|(AU)|(AG)|(BG)|(BG)|(BU)|(AG)|(AU)|(AG)|(BU)|(BG)|(BU)|(AU)|(BG)|(AU)|(AG)|(AG)|(BU)|(BG)|(BU)|(AU)|(AG)|(AU)|(BG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AU)|(BG)|(AU)|(AG)|(BU)|(BG)|(AG)|(BU)|(BU)|(AG)|(BU)|(AU)|(AG)|(BG)|(BG)|(AU)|(BG)|(AU)|(AG)|(BU)|(BU)|(AG)|(BG)|(AG)|(BU)|(AU)|(AU)|(BG)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AU)|(BG)|(AG)|(BU)|(BG)|(AG)|(BU)|(AU)|(AG)|(BU)|(AU)|(BG) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT290.200S 2011-05-30T20:30:30.000 -79.95676 -79.95676 -15.55251 -15.55251 -15.55250 -15.55250 -11.25829 -11.25829 -11.25773 -11.25773 -7.49937 -7.49923 -5.39377 -5.39374 -5.39318 -5.39303 -5.39172 -5.39152 -1.24192 -1.23491 -1.14391 -1.14129 -0.98789 -0.97885 -0.82346 -0.82187 -0.82139 -0.77526 -0.70291 -0.66480 -0.65283 -0.64452 -0.59732 -0.59499 -0.56602 -0.55822 -0.55186 -0.52913 -0.52839 -0.50990 -0.50391 -0.43734 -0.39944 -0.39235 -0.37762 -0.35917 -0.25415 0.05751 0.07025 0.07196 0.08165 0.08509 0.09901 0.10221 0.10912 0.10983 0.11821 0.12145 0.14267 0.14441 0.14983 0.15945 0.16321 0.16430 0.16801 0.16903 0.17130 0.18149 0.19860 0.20018 0.21588 0.23590 0.23822 0.23847 0.24112 0.25987 0.26880 0.27243 0.29293 0.29840 0.31340 0.31659 0.31961 0.32417 0.33463 0.33680 0.35461 0.35939 0.36913 0.37929 0.38460 0.40546 0.40904 0.41145 0.41375 0.42466 0.43710 0.45271 0.46179 0.46221 0.47137 0.48010 0.48547 0.50822 0.51260 0.51783 0.52880 0.56106 0.57558 0.58453 0.62798 0.68466 0.69914 0.72342 0.73851 0.78199 0.80511 0.82373 0.84321 0.87959 0.89121 0.89403 0.91459 0.92359 0.92482 0.96132 0.97500 0.99203 1.01872 1.02915 1.03041 1.03974 1.04794 1.10467 1.10897 1.13793 1.16520 1.20594 1.20933 1.21642 1.22130 1.25098 1.25612 1.27212 1.27981 1.28774 1.32482 1.32533 1.33344 1.35656 1.37364 1.37865 1.38177 1.38962 1.39005 1.39149 1.40479 1.40959 1.41412 1.42349 1.43480 1.46065 1.48401 1.57054 1.59583 1.61456 1.65014 1.68687 1.68846 1.70073 1.82041 1.82728 1.91964 1.93443 2.00858 2.01431 2.05139 2.05664 2.15573 2.18200 2.18404 2.19043 2.28567 2.28714 2.34832 2.37010 2.42602 2.43338 2.43455 2.43646 2.53021 2.53254 2.55378 2.57079 2.61169 2.61350 2.64737 2.66339 2.79730 2.80249 2.80291 2.81319 2.82891 2.84612 2.89437 2.90664 3.05041 3.05215 3.06379 3.06692 3.16632 3.17657 3.89777 3.98533 4.49595 4.53026 4.53397 4.54510 4.69668 4.72900 4.99092 4.99615 1-AG. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 P P N N N N H H H H C C H H H H C C H H H H 0.704105 0.704105 -0.942418 -0.942418 -0.942418 -0.942418 0.436586 0.436586 0.436586 0.436586 -0.232897 -0.232897 0.194215 0.192461 0.194215 0.192461 -0.232897 -0.232897 0.194215 0.192461 0.194215 0.192461 0.00000 103.345 -3.720 136.994 0.000 0.000 98.947 100.383 -5.041 105.450 0.000 0.000 94.262 -89.2069 -83.4148 -1.1963 -0.4659 -0.3019 0.0038 0.0058 0.0060 41.2543 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 BG|AU|AU|BU|AU|AG|BG|AU|AG|BU|BG|BU|AG|AG|BU|AG|BG|AU|BU|BG|AG|AU|BU|AG|BU|AG|BG|AU|BU|AG|BG|AU|BU|AG|BG|AU|BU|AG|AU|BG|AU|BG|BU|AG|BG|AU|AG|BU|AU|BG|AG|BU|AU|BG|BU|AG|BU|BG|AG|AU -89.2069 -83.4148 41.2543 103.2086 114.9966 133.2942 188.3591 254.4387 270.3280 274.9096 333.6191 343.1172 375.6688 557.7319 618.2426 647.8723 710.8887 715.8164 851.9072 852.4496 868.5132 870.9316 937.4795 937.8735 985.1265 990.9125 1133.0674 1133.8317 1188.6724 1190.1401 1228.8293 1228.9600 1342.9496 1343.8777 1375.3561 1375.7938 1402.4126 1402.8537 1448.3363 1448.6471 1532.7976 1533.2928 1584.5851 1584.6434 1666.0631 1666.2424 1688.3423 1689.1780 3193.8985 3193.9524 3212.7994 3212.8131 3230.3019 3230.3497 3255.9090 3256.2049 3855.4283 3856.5841 3856.8830 3857.5878 1.8811 1.9035 3.9763 4.0924 4.2661 3.9527 1.1766 1.2708 7.7850 4.1975 8.7581 1.2066 1.0832 16.2537 9.2260 9.9477 6.7115 6.6208 5.3210 3.8246 5.3335 3.6768 1.1677 1.1738 2.7611 2.6883 2.4851 2.4887 3.6437 3.5675 1.5784 1.5802 1.1051 1.1054 1.0893 1.0875 1.2325 1.2441 1.4524 1.4555 1.3474 1.3483 1.4069 1.4042 1.0863 1.0858 1.0991 1.0980 1.0670 1.0671 1.0645 1.0638 1.0991 1.0992 1.1043 1.1036 1.0779 1.0763 1.0778 1.0762 0.0088 0.0078 0.0040 0.0257 0.0332 0.0414 0.0246 0.0485 0.3352 0.1869 0.5743 0.0837 0.0901 2.9789 2.0777 2.4601 1.9984 1.9988 2.2752 1.6375 2.3704 1.6432 0.6047 0.6083 1.5788 1.5553 1.8798 1.8850 3.0333 2.9772 1.4042 1.4062 1.1743 1.1762 1.2140 1.2128 1.4282 1.4425 1.7951 1.7996 1.8652 1.8676 2.0813 2.0775 1.7766 1.7762 1.8459 1.8459 6.4132 6.4137 6.4740 6.4694 6.7575 6.7581 6.8973 6.8943 9.4397 9.4321 9.4467 9.4357 0.0000 1.6920 0.4322 12.2693 7.5848 0.0000 0.0000 87.2362 0.0000 272.6403 0.0000 289.1883 0.0000 0.0000 138.6027 0.0000 0.0000 28.9486 70.6660 0.0000 0.0000 33.9434 9.5078 0.0000 37.8062 0.0000 0.0000 2.3440 194.1960 0.0000 0.0000 0.0002 11.9701 0.0000 0.0000 2.3109 277.5937 0.0000 34.6583 0.0000 8.1149 0.0000 31.8663 0.0000 0.0000 0.6172 0.0000 9.5030 58.8553 0.0000 0.0000 216.4263 20.9218 0.0000 204.1540 0.0000 1.1512 0.0000 0.0000 71.0029 0.3134 0.0000 0.0000 0.0000 0.0000 3.3043 3.3714 0.0000 19.6700 0.0000 3.3657 0.0000 1.9420 38.7248 0.0000 2.8402 6.8914 0.0000 0.0000 0.7853 22.8961 0.0000 0.0000 4.0389 0.0000 17.2450 2.5301 0.0000 0.0000 18.5881 1.1626 0.0000 0.0000 6.2481 12.2194 0.0000 0.0000 3.5593 0.0000 8.0263 0.0000 2.7856 0.0000 5.3673 17.8674 0.0000 12.5974 0.0000 0.0000 51.3868 266.0531 0.0000 0.0000 133.6864 0.0000 420.0835 0.0000 14.0045 284.3896 0.0000 0.7500 0.5734 0.7493 0.6972 0.1576 0.2300 0.7500 0.7464 0.2309 0.7074 0.7500 0.7500 0.4789 0.4624 0.6953 0.5014 0.7500 0.3622 0.6656 0.7500 0.2316 0.2307 0.4030 0.1274 0.6656 0.0833 0.7500 0.3343 0.7158 0.5089 0.7500 0.6188 0.7475 0.6884 0.7500 0.7307 0.7453 0.7178 0.7369 0.7500 0.3887 0.7500 0.2917 0.5962 0.7500 0.7487 0.6890 0.5236 0.2925 0.7500 0.0456 0.4860 0.6568 0.7500 0.6854 0.4087 0.6584 0.7500 0.2392 0.4717 0.8571 0.7289 0.8567 0.8216 0.2723 0.3740 0.8571 0.8548 0.3752 0.8287 0.8571 0.8571 0.6476 0.6324 0.8203 0.6679 0.8571 0.5317 0.7992 0.8571 0.3761 0.3748 0.5744 0.2261 0.7992 0.1539 0.8571 0.5011 0.8344 0.6745 0.8571 0.7645 0.8555 0.8154 0.8571 0.8444 0.8540 0.8357 0.8485 0.8571 0.5598 0.8571 0.4516 0.7471 0.8571 0.8563 0.8159 0.6873 0.4526 0.8571 0.0872 0.6541 0.7928 0.8571 0.8134 0.5802 0.7940 0.8571 0.3860 0.6410 0.00 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4 0.152816e+01 0.184169 0.424065 5 0.106318e+01 0.026606 0.061263 6 0.765443e+00 -0.116087 -0.267301 7 0.714795e+00 -0.145818 -0.335759 8 0.701228e+00 -0.154141 -0.354922 9 0.558808e+00 -0.252738 -0.581950 10 0.540101e+00 -0.267525 -0.615998 11 0.482742e+00 -0.316285 -0.728273 12 0.279284e+00 -0.553954 -1.275526 13 0.236981e+00 -0.625286 -1.439775 0.824611e+03 2.916249 6.714912 1 0.553969e+01 0.743485 1.711938 2 0.254916e+01 0.406397 0.935764 3 0.234802e+01 0.370701 0.853571 4 0.210788e+01 0.323846 0.745682 5 0.167488e+01 0.223984 0.515743 6 0.141428e+01 0.150535 0.346619 7 0.137231e+01 0.137454 0.316499 8 0.136123e+01 0.133932 0.308390 9 0.124984e+01 0.096856 0.223019 10 0.123601e+01 0.092022 0.211888 11 0.119501e+01 0.077372 0.178155 12 0.107271e+01 0.030483 0.070190 13 0.105332e+01 0.022559 0.051945 0.100000e+01 0.000000 0.000000 0.933860e+08 7.970282 18.352252 0.453788e+06 5.656853 13.025386 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -86.6710 -73.4405 -63.9440 9.2088 0.0000 0.0000 -11.9859 1.2447 10.7411 9.2088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -395.9003 -1849.0833 -361.3583 3.4149 0.0000 41.7893 0.0000 0.0000 0.0000 -410.2134 -139.1693 -381.2993 0.0000 0.0000 -3.7783 (AU)|(AG)|(BU)|(BU)|(BG)|(AG)|(BG)|(AU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BU)|(BG)|(BU)|(AG)|(AU)|(BG)|(AG)|(AU)|(BU)|(BG)|(AG)|(AU)|(BG)|(BU)|(AU)|(AG)|(BG)|(BU)|(AU)|(AG)|(AG)|(BG)|(BU)|(BU)|(AU)|(AG)|(BU)|(AG)|(BG)|(BU)|(AG)|(BU)|(BG)|(AG)|(BU)|(AU)|(AU)|(AG)|(BU)|(BG)|(AU)|(BG)|(AG)|(BG)|(BU)|(AU)|(AU)|(BG)|(BG)|(AU)|(AG)|(AG)|(BU)|(BG)|(BU)|(BU)|(AU)|(AG)|(BU)|(AU)|(BU)|(AG)|(AU)|(AG)|(BG)|(BU)|(AG)|(BU)|(AG)|(AG)|(BG)|(AU)|(BG)|(AU)|(BU)|(AG)|(BG)|(AG)|(BU)|(AU)|(BG)|(AU)|(AG)|(BG)|(BU)|(BU)|(AU)|(AG)|(BG)|(BG)|(BU)|(AG)|(AU)|(AG)|(BU)|(BG)|(BU)|(AU)|(BG)|(AU)|(AG)|(AG)|(BU)|(BG)|(BU)|(AU)|(AG)|(AU)|(BG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AU)|(BG)|(AU)|(AG)|(BU)|(BG)|(AG)|(BU)|(BU)|(AG)|(BU)|(AU)|(AG)|(BG)|(BG)|(AU)|(BG)|(AU)|(AG)|(BU)|(BU)|(AG)|(BG)|(AG)|(BU)|(AU)|(AU)|(BG)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AU)|(BG)|(AG)|(BU)|(BG)|(AG)|(BU)|(AU)|(AG)|(BU)|(AU)|(BG) (BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AU)|(AG)|(BG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AU)|(AG)|(BG)|(AU)|(BG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AG) GINC-CL170 CPYE 2011-05-30T00:00:00.000 1 PEtAm2_bis_C2h_2 0 1 P1X=1.13569329 N1P=1.70876294 H1CN=0.99689836 C1N=1.4592019 H1AC=1.08400721 H1BC=1.0860268 N1PX=101.89516363 H1CNP=120.4423101 C1NP=114.06975234 H1ACN=109.391991 H1BCN=112.22569058 N1PXX=134.74978976 H1CNPX=-75.60057862 C1NPX=71.41444109 H1ACNP=142.12676254 H1BCNP=-98.10654012 Version=AM64L-G03RevD.02 State=1-AG HF=-1057.6841745 RMSD=1.105e-09 RMSF=2.629e-06 ZeroPoint=0.1945111 Thermal=0.2046594 Dipole=0.,0.,0. DipoleDeriv=0.4191803,0.0000001,-0.2432689,0.,0.6903015,0.,-0.8892957,0.,1.2060965,0.4191802,-0.0000003,-0.243269,-0.0000001,0.6903014,0.,-0.889296,0.,1.2060963,-0.7716457,0.1158819,0.1366419,0.2800594,-0.5776235,-0.1001777,0.3879763,-0.3601767,-1.1131611,-0.7716454,-0.1158826,0.1366418,-0.2800592,-0.5776234,0.1001777,0.3879765,0.3601768,-1.1131611,-0.7716455,-0.1158818,0.1366419,-0.2800595,-0.5776238,0.1001778,0.3879763,0.3601767,-1.1131611,-0.7716456,0.1158823,0.136642,0.2800595,-0.5776242,-0.1001773,0.3879763,-0.3601769,-1.113161,0.3308963,-0.1077157,-0.028237,-0.034547,0.1244151,0.0286613,0.0081632,0.0234085,0.1092219,0.3308962,0.1077159,-0.0282369,0.0345469,0.124415,-0.0286612,0.0081632,-0.0234086,0.1092219,0.3308963,0.1077159,-0.0282369,0.034547,0.1244154,-0.0286614,0.0081633,-0.0234086,0.1092219,0.3308964,-0.1077156,-0.0282369,-0.034547,0.1244157,0.028661,0.0081633,0.0234087,0.1092218,0.4054121,0.0390669,0.0117849,0.0395016,0.1187705,-0.1352267,-0.0524915,0.0646792,0.6277287,0.4054117,-0.0390664,0.0117847,-0.0395017,0.1187705,0.1352267,-0.0524918,-0.0646793,0.6277284,-0.0591799,0.0753857,0.1265366,0.0397016,0.0006017,-0.0522733,0.1067144,-0.0857865,-0.146722,-0.115073,-0.0871029,-0.1250919,-0.0558038,-0.0113145,-0.0129056,-0.0057144,-0.0239833,-0.0801157,-0.0591799,-0.0753856,0.1265366,-0.0397016,0.0006017,0.0522734,0.1067143,0.0857865,-0.1467219,-0.115073,0.0871028,-0.1250919,0.0558037,-0.0113145,0.0129055,-0.0057144,0.0239832,-0.0801156,0.4054121,-0.0390671,0.0117854,-0.0395014,0.1187705,0.1352269,-0.0524916,-0.0646792,0.6277288,0.4054118,0.0390666,0.0117851,0.0395015,0.1187705,-0.1352269,-0.0524917,0.0646792,0.6277286,-0.05918,-0.0753857,0.1265364,-0.0397017,0.0006018,0.0522732,0.1067144,0.0857866,-0.1467221,-0.115073,0.0871029,-0.1250921,0.0558038,-0.0113146,0.0129056,-0.0057145,0.0239832,-0.0801157,-0.0591799,0.0753856,0.1265365,0.0397017,0.0006017,-0.0522732,0.1067145,-0.0857863,-0.1467219,-0.1150729,-0.0871028,-0.1250922,-0.0558037,-0.0113144,-0.0129056,-0.0057145,-0.0239833,-0.0801157 Polar=118.376573,-0.000001,98.947333,-17.1375073,-0.0000012,121.9625614 PolarDeriv=29.9936861,0.0000027,-1.7233541,-2.0445881,-0.0000046,-1.7154503,0.0000044,4.237767,-0.0000108,-0.0000046,3.5332835,-0.000001,-1.1254165,-0.0000067,1.4373763,-2.2017508,-0.0000046,1.7150174,-29.9936871,0.0000026,1.7233681,2.0445823,-0.0000009,1.7154404,-0.0000039,-4.2377659,0.0000013,-0.0000066,-3.5332854,0.0000106,1.1254261,-0.0000051,-1.4373997,2.2017607,0.0000046,-1.7149981,1.4195904,-2.1838019,2.7999335,-1.8669219,1.2373945,3.5397276,-0.3056412,1.0318293,3.1975263,1.1886174,-2.2358682,-1.8338544,0.5372937,1.3959026,-1.4935182,3.2535105,-1.4802501,2.8474364,1.4195768,2.1837988,2.7999347,-1.8669196,-1.237396,3.5397292,0.3056379,1.0318468,-3.1975068,-1.1886177,-2.2358724,1.8338734,0.5372891,-1.3958972,-1.4935295,3.2535141,1.4802736,2.8474261,-1.4195757,-2.1837892,-2.7999284,1.8669261,1.2373961,-3.5397341,-0.3056225,-1.0318381,3.1975079,1.1886252,2.2358736,-1.8338788,-0.5372944,1.395914,1.4935381,-3.253519,-1.4802724,-2.8474272,-1.4195814,2.1837917,-2.7999191,1.8669246,-1.2373854,-3.5397306,0.3056293,-1.0318407,-3.1975083,-1.1886238,2.2358716,1.8338733,-0.5372873,-1.3959004,1.49354,-3.2535157,1.4802756,-2.8474323,0.1442417,-0.5470417,-0.8568382,0.3434202,-0.1034554,-0.0367428,-0.4656553,1.0987697,-8.2743049,-0.0299715,0.7660475,-1.143372,0.3494425,-0.3923644,1.6697853,0.166955,-1.1349544,0.6696965,0.1442444,0.5470418,-0.8568422,0.3434182,0.1034549,-0.0367428,0.4656539,1.0987659,8.2743023,0.0299712,0.766048,1.1433691,0.349444,0.3923616,1.6697856,0.1669573,1.1349584,0.6696905,-0.1442433,-0.5470406,0.8568432,-0.3434195,-0.1034532,0.0367419,-0.4656564,-1.0987661,-8.2742963,-0.029973,-0.7660476,-1.1433699,-0.349442,-0.3923664,-1.6697938,-0.1669553,-1.1349555,-0.6696949,-0.1442395,0.5470421,0.8568323,-0.3434174,0.1034503,0.0367428,0.4656565,-1.0987635,8.2742986,0.0299728,-0.7660476,1.14337,-0.349442,0.3923636,-1.6697907,-0.1669576,1.134953,-0.6696939,0.4380578,3.1306548,-0.8825553,4.7950696,-1.3562569,-3.3217484,2.3504205,-0.2665349,-4.1213346,-0.6004787,1.5710142,3.1772935,1.4941899,-0.4256479,-0.9208185,-1.8971412,1.5012644,-1.0429009,0.4380583,-3.1306593,-0.8825514,4.795064,1.3562611,-3.3217697,-2.3504232,-0.2665601,4.1213243,0.6004806,1.5710623,-3.1773151,1.4942152,0.4256451,-0.9208497,-1.897142,-1.5012828,-1.0428496,3.9287319,-2.1207109,1.4155867,-3.9921412,1.7778544,4.1505938,-1.2590081,1.8212987,-1.8357206,1.3015578,-2.5105248,-1.963211,-1.9577505,1.0993408,-0.8600803,3.6962597,-2.2602029,-5.8575786,-3.2684981,-1.7605312,-0.9756822,-2.2428292,-0.7696572,-2.1773987,-1.0590274,-1.3444574,-1.2511908,-0.4475039,-1.4628824,-0.9764897,-0.6321195,-0.4093111,-0.2720276,-1.3508385,-1.2828647,-2.7807763,3.9287306,2.1207114,1.415586,-3.9921416,-1.7778525,4.1505927,1.2590093,1.821302,1.835721,-1.3015589,-2.5105308,1.9632136,-1.9577522,-1.0993399,-0.8600774,3.696258,2.2602,-5.8575796,-3.2684951,1.7605314,-0.9756817,-2.2428304,0.7696562,-2.1773993,1.0590288,-1.3444583,1.2511884,0.4475033,-1.462879,0.9764866,-0.6321206,0.4093142,-0.2720221,-1.3508404,1.282858,-2.7807735,-0.4380617,3.1306421,0.8825333,-4.7950693,-1.3562605,3.3217681,2.3504135,0.2665473,-4.1213251,-0.6004814,-1.5710361,3.1773454,-1.4942009,-0.4256563,0.9208398,1.8971408,1.5012923,1.0428642,-0.4380629,-3.1306486,0.8825466,-4.7950716,1.3562592,3.3217612,-2.3504174,0.2665443,4.121322,0.6004816,-1.5710417,-3.1773422,-1.4942115,0.4256513,0.9208389,1.8971393,-1.5012912,1.0428699,-3.9287321,-2.1207111,-1.4155865,3.9921407,1.7778526,-4.1505911,-1.2590108,-1.8213007,-1.8357242,1.3015608,2.5105274,-1.9632144,1.9577515,1.0993416,0.8600808,-3.6962578,-2.260202,5.8575773,3.2684963,-1.7605338,0.9756797,2.2428327,-0.769657,2.1774011,-1.0590278,1.3444573,-1.2511908,-0.4475046,1.4628833,-0.9764871,0.6321177,-0.4093131,0.2720218,1.350841,-1.2828619,2.7807764,-3.9287329,2.1207108,-1.4155873,3.9921394,-1.7778539,-4.1505896,1.2590107,-1.8213002,1.8357226,-1.3015606,2.5105256,1.9632132,1.9577511,-1.09934,0.860078,-3.6962578,2.2602011,5.8575764,3.2684956,1.7605329,0.9756823,2.2428321,0.7696579,2.1773986,1.0590282,1.3444577,1.2511912,0.4475052,1.462879,0.9764867,0.6321166,0.4093103,0.272023,1.3508395,1.2828618,2.7807737 HyperPolar=-0.0002541,0.0000597,-0.0000121,-0.0001315,0.0000588,-0.0000083,0.0000946,0.0000657,0.00009,-0.0001701 PG=C02H [SGH(P2),X(C4H12N4)] NImag=2 1 1. 1 P1X 2 90. 1 1. 3 90. 2 180. 0 1 P1X 2 90. 3 180. 0 3 N1P 1 N1PX 2 N1PXX 0 3 N1P 1 N1PX 2 -N1PXX 0 5 N1P 1 N1PX 4 N1PXX 0 5 N1P 1 N1PX 4 -N1PXX 0 6 H1CN 3 H1CNP 1 H1CNPX 0 7 H1CN 3 H1CNP 1 -H1CNPX 0 8 H1CN 5 H1CNP 1 H1CNPX 0 9 H1CN 5 H1CNP 1 -H1CNPX 0 6 C1N 3 C1NP 1 C1NPX 0 7 C1N 3 C1NP 1 -C1NPX 0 14 H1AC 6 H1ACN 3 H1ACNP 0 14 H1BC 6 H1BCN 3 H1BCNP 0 15 H1AC 7 H1ACN 3 -H1ACNP 0 15 H1BC 7 H1BCN 3 -H1BCNP 0 8 C1N 5 C1NP 1 C1NPX 0 9 C1N 5 C1NP 1 -C1NPX 0 20 H1AC 8 H1ACN 5 H1ACNP 0 20 H1BC 8 H1BCN 5 H1BCNP 0 21 H1AC 9 H1ACN 5 -H1ACNP 0 21 H1BC 9 H1BCN 5 -H1BCNP 0 Gaussian 03 30-May-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RB3LYP 6-31G(d) FOpt #N b3lyp/6-31g* FOpt=(ReadFC,z-matrix) Freq geom=modify guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*5.2/rA:22nP2P2NNNNHHHHCCHHHHCCHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4s11;s11;s11;s12;s12;s5;s6s17;s17;s17;s18;s18;/rC:-.9214,.664,0;.9214,-.664,0;-.5188,1.8249,1.1875;-.5188,1.8249,-1.1875;.5188,-1.8249,1.1875;.5188,-1.8249,-1.1875;-.3374,1.5447,2.1268;-.3374,1.5447,-2.1268;.3374,-1.5447,2.1268;.3374,-1.5447,-2.1268;.5188,2.7639,.7742;.5188,2.7639,-.7742;.2869,3.7497,1.1607;1.4997,2.4815,1.1451;.2869,3.7497,-1.1607;1.4997,2.4815,-1.1451;-.5188,-2.7639,.7742;-.5188,-2.7639,-.7742;-.2869,-3.7497,1.1607;-1.4997,-2.4815,1.1451;-.2869,-3.7497,-1.1607;-1.4997,-2.4815,-1.1451; mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PEtAm2_bis_C2h_2.chk #N b3lyp/6-31g* FOpt=(ReadFC,z-matrix) Freq geom=modify guess=read 1/10=3,14=-1,18=40,26=3,29=6,38=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=1/1 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=5,16=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 26 100 Berny optimization. local minimum Step number 7 out of a maximum of 26 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.10766 0.12222 0.41699 0.54348 0.81227 0.95361 1.06323 1.17057 1.32087 1.45401 1.57476 1.77777 2.01192 2.11674 3.06345 78.83753 -3.64417493e-07 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000064 0.001219 0.000467 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.421954e-07 Optimization completed. -- Stationary point found. 1 2.2252812 0.6631379 0.6251574 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*5.2/rA:22nP2P2NNNNHHHHCCHHHHCCHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4s11;s11;s11;s12;s12;s5;s6s17;s17;s17;s18;s18;/rC:-.9461,.6844,0;.9461,-.6844,0;-.5446,1.8734,1.1999;-.5446,1.8734,-1.1999;.5446,-1.8734,1.1999;.5446,-1.8734,-1.1999;-.4944,1.5617,2.1633;-.4944,1.5617,-2.1633;.4944,-1.5617,2.1633;.4944,-1.5617,-2.1633;.5446,2.771,.7771;.5446,2.771,-.7771;.3539,3.7773,1.1699;1.528,2.4489,1.1466;.3539,3.7773,-1.1699;1.528,2.4489,-1.1466;-.5446,-2.771,.7771;-.5446,-2.771,-.7771;-.3539,-3.7773,1.1699;-1.528,-2.4489,1.1466;-.3539,-3.7773,-1.1699;-1.528,-2.4489,-1.1466; 2.1376734 0.6455285 0.6125087 -77.09090 -77.09089 -14.31978 -14.31978 -14.31978 -14.31978 -10.21038 -10.21037 -10.21018 -10.21018 -6.55685 -6.55681 -4.72062 -4.72062 -4.71842 -4.71828 -4.71411 -4.71403 -0.93514 -0.92894 -0.85630 -0.85385 -0.73018 -0.72107 -0.61319 -0.60054 -0.59796 -0.58431 -0.52222 -0.49007 -0.47421 -0.46786 -0.43088 -0.42858 -0.40930 -0.40091 -0.39563 -0.37997 -0.37810 -0.36102 -0.35966 -0.29589 -0.26740 -0.26059 -0.23579 -0.21997 -0.15339 -0.00415 0.04206 0.04883 0.06168 0.09773 0.10063 0.11814 0.12909 0.13049 0.14675 0.14887 0.15580 0.16398 0.17650 0.17847 0.19665 0.20510 0.21405 0.22407 0.23433 0.23917 0.29811 0.31393 0.31410 0.32364 0.35956 0.40490 0.42861 0.43644 0.48324 0.48917 0.49676 0.53705 0.55836 0.56090 0.56941 0.58655 0.59951 0.60425 0.61497 0.65804 0.66218 0.70327 0.70445 0.72111 0.72361 0.74953 0.76918 0.77470 0.77585 0.78618 0.83054 0.83924 0.85160 0.86021 0.86102 0.86118 0.87083 0.90677 0.92478 0.93427 0.95967 0.95972 0.96526 0.97386 0.98155 0.98967 1.00009 1.00414 1.00699 1.03481 1.03869 1.04037 1.04965 1.12798 1.17958 1.19088 1.23380 1.25264 1.27953 1.29819 1.37470 1.43124 1.49497 1.54844 1.56496 1.61683 1.71013 1.71487 1.76930 1.76948 1.83331 1.83667 1.85737 1.87095 1.94819 1.95122 2.04669 2.04884 2.09194 2.09881 2.10697 2.10953 2.18868 2.19229 2.21406 2.22798 2.22820 2.25673 2.28186 2.29804 2.38541 2.40173 2.44271 2.44310 2.44721 2.45886 2.50016 2.50969 2.65748 2.65956 2.65967 2.66354 2.80221 2.80357 3.50154 3.58487 3.81103 3.87799 4.01239 4.01735 4.20765 4.20824 4.49290 4.49372 1-AG. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 P P N N N N H H H H C C H H H H C C H H H H 0.454915 0.454915 -0.699879 -0.699879 -0.699879 -0.699879 0.311692 0.311692 0.311692 0.311692 -0.138285 -0.138285 0.152507 0.146507 0.152507 0.146507 -0.138285 -0.138285 0.152507 0.146507 0.152507 0.146507 0.00000 0.0000 0.0000 0.0000 0.0000 -84.5607 -72.6631 -63.1657 9.9941 0.0000 0.0000 -11.0975 0.8001 10.2975 9.9941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -365.6230 -1815.2175 -360.2032 -1.4303 0.0000 33.6007 0.0000 0.0000 0.0000 -396.4813 -137.6345 -375.9878 0.0000 0.0000 5.9913 (BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AU)|(AG)|(BG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AU)|(AG)|(BG)|(AU)|(BG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AG) (AU)|(AG)|(BU)|(BU)|(BG)|(AG)|(BG)|(AU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BU)|(BG)|(BU)|(AG)|(AU)|(BG)|(AG)|(AU)|(BU)|(BG)|(AG)|(AU)|(BG)|(BU)|(AU)|(AG)|(BG)|(BU)|(AU)|(AG)|(AG)|(BG)|(BU)|(BU)|(AU)|(AG)|(BU)|(AG)|(BG)|(BU)|(AG)|(BU)|(BG)|(AG)|(BU)|(AU)|(AU)|(AG)|(BU)|(BG)|(AU)|(BG)|(AG)|(BG)|(BU)|(AU)|(AU)|(BG)|(BG)|(AU)|(AG)|(AG)|(BU)|(BG)|(BU)|(BU)|(AU)|(AG)|(BU)|(AU)|(BU)|(AG)|(AU)|(AG)|(BG)|(BU)|(AG)|(BU)|(AG)|(AG)|(BG)|(AU)|(BG)|(AU)|(BU)|(AG)|(BG)|(AG)|(BU)|(AU)|(BG)|(AU)|(AG)|(BG)|(BU)|(BU)|(AU)|(AG)|(BG)|(BG)|(BU)|(AG)|(AU)|(AG)|(BU)|(BG)|(BU)|(AU)|(BG)|(AU)|(AG)|(AG)|(BU)|(BG)|(BU)|(AU)|(AG)|(AU)|(BG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AU)|(BG)|(AU)|(BG)|(BG)|(AU) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 15 15 7 7 7 7 1 1 1 1 6 6 1 1 1 1 6 6 1 1 1 1 0.000131590 0.000000000 0.019491667 -0.000131590 0.000000000 -0.019491667 0.008225746 -0.005377794 -0.012549980 0.008225746 0.005377794 -0.012549980 -0.008225746 -0.005377794 0.012549980 -0.008225746 0.005377794 0.012549980 -0.001625580 -0.014873196 0.013637071 -0.001625580 0.014873196 0.013637071 0.001625580 -0.014873196 -0.013637071 0.001625580 0.014873196 -0.013637071 0.000340674 0.012945587 -0.002702515 0.000340674 -0.012945587 -0.002702515 0.005993366 -0.003480307 -0.005668059 -0.007355390 -0.002519448 -0.003266243 0.005993366 0.003480307 -0.005668059 -0.007355390 0.002519448 -0.003266243 -0.000340674 0.012945587 0.002702515 -0.000340674 -0.012945587 0.002702515 -0.005993366 -0.003480307 0.005668059 0.007355390 -0.002519448 0.003266243 -0.005993366 0.003480307 0.005668059 0.007355390 0.002519448 0.003266243 0.019491667 0.008457259 6 -1061.33243189 0.0000 PT169.100S 2011-05-30T20:34:51.000 -77.09365 -77.09365 -14.32281 -14.32281 -14.32281 -14.32281 -10.21577 -10.21577 -10.21559 -10.21559 -6.55822 -6.55821 -4.72194 -4.72194 -4.71977 -4.71967 -4.71579 -4.71573 -0.92217 -0.91686 -0.84490 -0.84286 -0.72555 -0.71871 -0.60252 -0.59856 -0.59685 -0.57125 -0.51537 -0.48914 -0.46916 -0.46315 -0.42757 -0.42580 -0.40088 -0.39796 -0.38832 -0.37218 -0.37084 -0.36401 -0.35812 -0.28922 -0.27105 -0.25850 -0.23210 -0.21723 -0.15593 -0.00763 0.03926 0.04381 0.06210 0.08845 0.09734 0.11781 0.12478 0.12884 0.13892 0.14748 0.14858 0.16617 0.16970 0.17098 0.18044 0.20227 0.21346 0.22120 0.23165 0.23730 0.29888 0.30717 0.31431 0.31457 0.35587 0.39771 0.42014 0.43195 0.47985 0.49102 0.50424 0.53381 0.54375 0.55699 0.56736 0.58423 0.59316 0.59859 0.61445 0.64568 0.64917 0.70678 0.70700 0.72120 0.73300 0.75173 0.75991 0.76927 0.77013 0.78286 0.82200 0.83350 0.84348 0.85211 0.85274 0.85840 0.85918 0.90120 0.91687 0.92387 0.94525 0.95617 0.96243 0.96686 0.96790 0.96898 0.97142 0.98347 0.98952 1.02852 1.04087 1.04643 1.05044 1.09829 1.17085 1.18987 1.26761 1.27877 1.28046 1.28804 1.37193 1.42389 1.50986 1.54150 1.56796 1.59216 1.70587 1.70720 1.74491 1.74991 1.81622 1.81819 1.85428 1.86569 1.92724 1.92971 2.03152 2.03461 2.06476 2.07863 2.07940 2.08776 2.16468 2.17918 2.18123 2.19246 2.20058 2.20219 2.25792 2.27504 2.37654 2.39289 2.42769 2.42970 2.43438 2.44340 2.47868 2.48736 2.63766 2.64011 2.65448 2.66135 2.79171 2.79408 3.51050 3.56871 3.80291 3.86663 3.98298 3.98980 4.20053 4.20276 4.48814 4.48886 1-AG. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 P P N N N N H H H H C C H H H H C C H H H H 0.452354 0.452354 -0.705619 -0.705619 -0.705619 -0.705619 0.310071 0.310071 0.310071 0.310071 -0.127720 -0.127720 0.151528 0.145562 0.151528 0.145562 -0.127720 -0.127720 0.151528 0.145562 0.151528 0.145562 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -84.2890 -73.5409 -62.6588 10.0266 0.0000 0.0000 -10.7927 -0.0446 10.8374 10.0266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -385.0294 -1853.7273 -361.9921 1.8132 0.0000 45.1767 0.0000 0.0000 0.0000 -408.6489 -138.4935 -382.4386 0.0000 0.0000 0.0478 (AU)|(BU)|(BG)|(AG)|(BU)|(AG)|(AU)|(AG)|(BU)|(BG)|(BU)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(AU)|(BG)|(AU)|(BG)|(AG)|(BG)|(BU)|(AU)|(AG)|(BG)|(AU)|(BU)|(BU)|(AG)|(AG)|(BU)|(AG)|(AU)|(BU)|(AG)|(BG)|(BU)|(AU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BG)|(AG)|(BG)|(AU)|(BG)|(AG)|(BU)|(AU)|(AG)|(AU)|(BU)|(AU)|(BG)|(BU)|(AG)|(BG)|(BG)|(BU)|(AU)|(AG)|(AG)|(AU)|(BG)|(BU)|(BU)|(AG)|(BG)|(AU)|(BG)|(AU)|(BU)|(AG)|(BU)|(BU)|(AG)|(BU)|(AG)|(AU)|(BG)|(BG)|(AU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(AU)|(BU)|(BG)|(AG)|(AU)|(BG)|(AG)|(BU)|(BG)|(AU)|(AG)|(BU)|(AG)|(BU)|(BG)|(AU)|(BG)|(AU)|(AU)|(BG)|(BU)|(AG)|(AU)|(BG)|(BG)|(AU)|(AG)|(BU)|(BG)|(AU)|(AG)|(BU)|(BU)|(AG)|(BG)|(AU) (AU)|(BU)|(BG)|(AG)|(BU)|(AG)|(AU)|(AG)|(BU)|(BU)|(BG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(AU)|(BG)|(AU)|(BG)|(AG)|(BG)|(AU)|(BU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AU)|(AG)|(BG)|(BU)|(AU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(BG)|(AG)|(BU)|(BG)|(AU)|(AG)|(BG)|(AU)|(BU)|(AG)|(AU)|(BG)|(AG)|(AU)|(BU)|(BG)|(AU)|(BU)|(BG)|(AG)|(BG)|(BU)|(AU)|(AG)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(BG)|(AU)|(BU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(BU)|(AG)|(AU)|(BG)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(BU)|(AG)|(BG)|(AU)|(BG)|(AG)|(BU)|(AU)|(AG)|(BU)|(AG)|(BU)|(BG)|(AU)|(BG)|(AU)|(AU)|(BG)|(BU)|(AG)|(AU)|(BG)|(AU)|(BG)|(AG)|(BU)|(BG)|(AU)|(AG)|(BU)|(BU)|(AG)|(BG)|(AU) (BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(AU)|(BG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AU)|(AG)|(BG)|(BG)|(AU)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AG) (BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AG)|(BU)|(BG)|(AU)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(AU)|(BG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AU)|(AG)|(BG)|(BG)|(AU)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AG) GINC-CL170 CPYE 2011-05-30T00:00:00.000 1 PEtAm2_bis_C2h_2 0 1 P1X=1.1676882 N1P=1.7362452 H1CN=1.01390138 C1N=1.47335513 H1AC=1.09693889 H1BC=1.09875884 N1PX=102.35896784 H1CNP=117.23449226 C1NP=112.94533052 H1ACN=109.12652245 H1BCN=112.74104557 N1PXX=134.9713881 H1CNPX=-68.50079422 C1NPX=68.79654094 H1ACNP=144.43355073 H1BCNP=-95.94247486 Version=AM64L-G03RevD.02 State=1-AG HF=-1061.3324319 RMSD=5.050e-09 RMSF=6.732e-05 Thermal=0. Dipole=0.,0.,0. PG=C02H [SGH(P2),X(C4H12N4)] 1 1. 1 P1X 2 90. 1 1. 3 90. 2 180. 0 1 P1X 2 90. 3 180. 0 3 N1P 1 N1PX 2 N1PXX 0 3 N1P 1 N1PX 2 -N1PXX 0 5 N1P 1 N1PX 4 N1PXX 0 5 N1P 1 N1PX 4 -N1PXX 0 6 H1CN 3 H1CNP 1 H1CNPX 0 7 H1CN 3 H1CNP 1 -H1CNPX 0 8 H1CN 5 H1CNP 1 H1CNPX 0 9 H1CN 5 H1CNP 1 -H1CNPX 0 6 C1N 3 C1NP 1 C1NPX 0 7 C1N 3 C1NP 1 -C1NPX 0 14 H1AC 6 H1ACN 3 H1ACNP 0 14 H1BC 6 H1BCN 3 H1BCNP 0 15 H1AC 7 H1ACN 3 -H1ACNP 0 15 H1BC 7 H1BCN 3 -H1BCNP 0 8 C1N 5 C1NP 1 C1NPX 0 9 C1N 5 C1NP 1 -C1NPX 0 20 H1AC 8 H1ACN 5 H1ACNP 0 20 H1BC 8 H1BCN 5 H1BCNP 0 21 H1AC 9 H1ACN 5 -H1ACNP 0 21 H1BC 9 H1BCN 5 -H1BCNP 0 Gaussian 03 16 C2H[SGH(P2),X(C4H12N4)] RB3LYP 6-31G(d) Freq #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*5.2/rA:22nP2P2NNNNHHHHCCHHHHCCHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4s11;s11;s11;s12;s12;s5;s6s17;s17;s17;s18;s18;/rC:1.1677,0,0;-1.1677,0,0;1.5393,-1.1999,-1.1987;1.5393,1.1999,-1.1987;-1.5393,-1.1999,1.1987;-1.5393,1.1999,1.1987;1.3159,-2.1633,-.9756;1.3159,2.1633,-.9756;-1.3159,-2.1633,.9756;-1.3159,2.1633,.9756;1.1829,-.7771,-2.5643;1.1829,.7771,-2.5643;1.9272,-1.1699,-3.2679;.1974,-1.1466,-2.8798;1.9272,1.1699,-3.2679;.1974,1.1466,-2.8798;-1.1829,-.7771,2.5643;-1.1829,.7771,2.5643;-1.9272,-1.1699,3.2679;-.1974,-1.1466,2.8798;-1.9272,1.1699,3.2679;-.1974,1.1466,2.8798; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/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=1/1 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 PEtAm2_bis_C2h_2 Z-Matrix taken from the checkpoint file: PEtAm2_bis_C2h_2.chk Charge = 0 Multiplicity = 1 X X,1,1. P,1,P1X,2,90. X,1,1.,3,90.,2,180.,0 P,1,P1X,2,90.,3,180.,0 N,3,N1P,1,N1PX,2,N1PXX,0 N,3,N1P,1,N1PX,2,-N1PXX,0 N,5,N1P,1,N1PX,4,N1PXX,0 N,5,N1P,1,N1PX,4,-N1PXX,0 H,6,H1CN,3,H1CNP,1,H1CNPX,0 H,7,H1CN,3,H1CNP,1,-H1CNPX,0 H,8,H1CN,5,H1CNP,1,H1CNPX,0 H,9,H1CN,5,H1CNP,1,-H1CNPX,0 C,6,C1N,3,C1NP,1,C1NPX,0 C,7,C1N,3,C1NP,1,-C1NPX,0 H,14,H1AC,6,H1ACN,3,H1ACNP,0 H,14,H1BC,6,H1BCN,3,H1BCNP,0 H,15,H1AC,7,H1ACN,3,-H1ACNP,0 H,15,H1BC,7,H1BCN,3,-H1BCNP,0 C,8,C1N,5,C1NP,1,C1NPX,0 C,9,C1N,5,C1NP,1,-C1NPX,0 H,20,H1AC,8,H1ACN,5,H1ACNP,0 H,20,H1BC,8,H1BCN,5,H1BCNP,0 H,21,H1AC,9,H1ACN,5,-H1ACNP,0 H,21,H1BC,9,H1BCN,5,-H1BCNP,0 Variables: P1X=1.1676882 N1P=1.7362452 H1CN=1.01390138 C1N=1.47335513 H1AC=1.09693889 H1BC=1.09875884 N1PX=102.35896784 H1CNP=117.23449226 C1NP=112.94533052 H1ACN=109.12652245 H1BCN=112.74104557 N1PXX=134.9713881 H1CNPX=-68.50079422 C1NPX=68.79654094 H1ACNP=144.43355073 H1BCNP=-95.94247486 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. 0.07889 0.09808 0.26097 0.47696 0.69126 0.81413 0.93138 0.97634 1.12989 1.29513 1.40746 1.55718 1.72399 1.83199 2.61989 70.34775 Angle between quadratic step and forces= 76.79 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000064 0.000082 0.000038 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.356651e-09 Optimization completed. -- Stationary point found. 1 0.000000 2.335376 0.000000 1.736245 3.194412 0.000000 1.736245 3.194412 2.399717 0.000000 3.194412 1.736245 3.901924 4.580791 0.000000 3.194412 1.736245 4.580791 3.901924 2.399717 0.000000 2.377764 3.435104 1.013901 3.377992 3.715872 4.918388 0.000000 2.377764 3.435104 3.377992 1.013901 4.918388 3.715872 4.326692 0.000000 3.435104 2.377764 3.715872 4.918388 1.013901 3.377992 3.276149 5.427100 0.000000 3.435104 2.377764 4.918388 3.715872 3.377992 1.013901 5.427100 3.276149 4.326692 0.000000 2.679532 3.564396 1.473355 2.429090 4.663600 5.047659 2.112692 3.344866 4.549329 5.236512 0.000000 2.679532 3.564396 2.429090 1.473355 5.047659 4.663600 3.344866 2.112692 5.236512 4.549329 1.554227 0.000000 3.553118 4.650395 2.105505 3.169824 5.654013 6.130457 2.572074 4.091302 5.432474 6.295631 1.096939 2.199934 0.000000 3.247959 3.386916 2.151661 3.183216 4.433104 5.015539 2.431181 3.979065 4.264645 5.301841 1.098759 2.184388 1.772986 0.000000 3.553118 4.650395 3.169824 2.105505 6.130457 5.654013 4.091302 2.572074 6.295631 5.432474 2.199934 1.096939 2.339707 2.917033 0.000000 3.247959 3.386916 3.183216 2.151661 5.015539 4.433104 3.979065 2.431181 5.301841 4.264645 2.184388 1.098759 2.917033 2.293281 1.772986 0.000000 3.564396 2.679532 4.663600 5.047659 1.473355 2.429090 4.549329 5.236512 2.112692 3.344866 5.648009 5.857955 6.621324 5.628474 6.890455 5.936665 0.000000 3.564396 2.679532 5.047659 4.663600 2.429090 1.473355 5.236512 4.549329 3.344866 2.112692 5.857955 5.648009 6.890455 5.936665 6.621324 5.628474 1.554227 0.000000 4.650395 3.553118 5.654013 6.130457 2.105505 3.169824 5.432474 6.295631 2.572074 4.091302 6.621324 6.890455 7.587715 6.504475 7.940255 6.904621 1.096939 2.199934 0.000000 3.386916 3.247959 4.433104 5.015539 2.151661 3.183216 4.264645 5.301841 2.431181 3.979065 5.628474 5.936665 6.504475 5.773020 6.904621 6.211835 1.098759 2.184388 1.772986 0.000000 4.650395 3.553118 6.130457 5.654013 3.169824 2.105505 6.295631 5.432474 4.091302 2.572074 6.890455 6.621324 7.940255 6.904621 7.587715 6.504475 2.199934 1.096939 2.339707 2.917033 0.000000 3.386916 3.247959 5.015539 4.433104 3.183216 2.151661 5.301841 4.264645 3.979065 2.431181 5.936665 5.628474 6.904621 6.211835 6.504475 5.773020 2.184388 1.098759 2.917033 2.293281 1.772986 0.000000 C4H12N4P2 C2H 4 C2H 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*5.2/rA:22nP2P2NNNNHHHHCCHHHHCCHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4s11;s11;s11;s12;s12;s5;s6s17;s17;s17;s18;s18;/rC:-.9461,.6844,0;.9461,-.6844,0;-.5446,1.8734,1.1999;-.5446,1.8734,-1.1999;.5446,-1.8734,1.1999;.5446,-1.8734,-1.1999;-.4944,1.5617,2.1633;-.4944,1.5617,-2.1633;.4944,-1.5617,2.1633;.4944,-1.5617,-2.1633;.5446,2.771,.7771;.5446,2.771,-.7771;.3539,3.7773,1.1699;1.528,2.4489,1.1466;.3539,3.7773,-1.1699;1.528,2.4489,-1.1466;-.5446,-2.771,.7771;-.5446,-2.771,-.7771;-.3539,-3.7773,1.1699;-1.528,-2.4489,1.1466;-.3539,-3.7773,-1.1699;-1.528,-2.4489,-1.1466; 2.1376734 0.6455285 0.6125087 (BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AG)|(BU)|(BG)|(AU)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(AU)|(BG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AU)|(AG)|(BG)|(BG)|(AU)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AG) (AU)|(BU)|(BG)|(AG)|(BU)|(AG)|(AU)|(AG)|(BU)|(BU)|(BG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(AU)|(BG)|(AU)|(BG)|(AG)|(BG)|(AU)|(BU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AU)|(AG)|(BG)|(BU)|(AU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(BG)|(AG)|(BU)|(BG)|(AU)|(AG)|(BG)|(AU)|(BU)|(AG)|(AU)|(BG)|(AG)|(AU)|(BU)|(BG)|(AU)|(BU)|(BG)|(AG)|(BG)|(BU)|(AU)|(AG)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(BG)|(AU)|(BU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(BU)|(AG)|(AU)|(BG)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(BU)|(AG)|(BG)|(AU)|(BG)|(AG)|(BU)|(AU)|(AG)|(BU)|(AG)|(BU)|(BG)|(AU)|(BG)|(AU)|(AU)|(BG)|(BU)|(AG)|(AU)|(BG)|(AU)|(BG)|(AG)|(BU)|(BG)|(AU)|(AG)|(BU)|(BU)|(AG)|(BG)|(AU) 1 -1061.33243189 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT193S 2011-05-30T20:38:46.000 -77.09365 -77.09365 -14.32281 -14.32281 -14.32281 -14.32281 -10.21577 -10.21577 -10.21559 -10.21559 -6.55822 -6.55821 -4.72194 -4.72194 -4.71977 -4.71967 -4.71579 -4.71573 -0.92217 -0.91686 -0.84490 -0.84286 -0.72555 -0.71871 -0.60252 -0.59856 -0.59685 -0.57125 -0.51537 -0.48914 -0.46916 -0.46315 -0.42757 -0.42580 -0.40088 -0.39796 -0.38832 -0.37218 -0.37084 -0.36401 -0.35812 -0.28922 -0.27105 -0.25850 -0.23210 -0.21723 -0.15593 -0.00763 0.03926 0.04381 0.06210 0.08845 0.09734 0.11781 0.12478 0.12884 0.13892 0.14748 0.14858 0.16617 0.16970 0.17098 0.18044 0.20227 0.21346 0.22120 0.23165 0.23730 0.29888 0.30717 0.31431 0.31457 0.35587 0.39771 0.42014 0.43195 0.47985 0.49102 0.50424 0.53381 0.54375 0.55699 0.56736 0.58423 0.59316 0.59859 0.61445 0.64568 0.64917 0.70678 0.70700 0.72120 0.73300 0.75173 0.75991 0.76927 0.77013 0.78286 0.82200 0.83350 0.84348 0.85211 0.85274 0.85840 0.85918 0.90120 0.91687 0.92387 0.94525 0.95617 0.96243 0.96686 0.96790 0.96898 0.97142 0.98347 0.98952 1.02852 1.04087 1.04643 1.05044 1.09829 1.17085 1.18987 1.26761 1.27877 1.28046 1.28804 1.37193 1.42389 1.50986 1.54150 1.56796 1.59216 1.70587 1.70720 1.74491 1.74991 1.81622 1.81819 1.85428 1.86569 1.92724 1.92971 2.03152 2.03461 2.06476 2.07863 2.07940 2.08776 2.16468 2.17918 2.18123 2.19246 2.20058 2.20219 2.25792 2.27504 2.37654 2.39289 2.42769 2.42970 2.43438 2.44340 2.47868 2.48736 2.63766 2.64011 2.65448 2.66135 2.79171 2.79408 3.51050 3.56871 3.80291 3.86663 3.98298 3.98980 4.20053 4.20276 4.48814 4.48886 1-AG. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 P P N N N N H H H H C C H H H H C C H H H H 0.452354 0.452354 -0.705619 -0.705619 -0.705619 -0.705619 0.310071 0.310071 0.310071 0.310071 -0.127719 -0.127719 0.151528 0.145562 0.151528 0.145562 -0.127719 -0.127719 0.151528 0.145562 0.151528 0.145562 0.00000 93.054 -1.846 148.496 0.000 0.000 97.601 159.044 -19.984 201.296 0.000 0.000 155.228 -105.1369 -104.4837 -30.8721 -19.2853 -0.0026 -0.0026 -0.0015 20.4221 24.8531 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 AU|BG|AU|AU|BU|AG|BG|AG|BU|AU|BG|BU|AG|AG|BU|AG|BG|AU|BU|BG|AG|AU|BU|AG|BU|AG|AU|BG|BU|AG|BG|AU|BU|AG|BG|AU|AG|BU|AU|BG|AU|BG|AG|BU|BG|AU|AG|BU|AU|BG|BU|AG|AU|BG|BU|AG|BU|BG|AU|AG -105.1369 -104.2088 24.8531 55.4632 94.6264 125.9270 195.9882 226.0546 256.3439 318.8667 360.9756 396.7371 401.9314 505.8144 579.9967 608.5073 653.0685 659.6692 790.5382 801.8000 805.6336 817.1294 870.9795 871.7286 917.9140 921.2109 1041.2440 1041.5931 1085.1226 1087.0601 1128.8967 1129.0822 1233.8800 1235.3758 1258.4569 1259.3080 1271.7266 1271.7760 1303.1945 1305.0351 1395.7899 1396.9760 1443.8593 1444.3417 1540.1583 1540.2955 1560.3466 1561.1550 3014.8727 3015.2019 3028.6654 3029.1734 3053.2843 3053.3004 3074.9360 3075.1016 3576.4373 3577.2806 3577.7111 3577.7414 1.8391 1.8307 4.4514 3.4875 4.4249 4.1841 1.8677 5.4132 4.4537 1.4800 2.8304 1.3464 1.7895 3.8607 6.2097 6.2416 6.9152 6.7947 4.0297 2.9414 4.1022 2.8570 1.1790 1.1790 2.9234 2.8490 2.6928 2.6991 5.0699 4.8108 1.6401 1.6429 1.1042 1.1061 1.0851 1.0828 1.1118 1.1013 1.3750 1.3741 1.3464 1.3476 1.3975 1.4026 1.0838 1.0828 1.0898 1.0882 1.0662 1.0663 1.0616 1.0624 1.0991 1.0992 1.1046 1.1040 1.0765 1.0751 1.0750 1.0764 0.0120 0.0117 0.0016 0.0063 0.0233 0.0391 0.0423 0.1630 0.1724 0.0887 0.2173 0.1249 0.1703 0.5820 1.2308 1.3617 1.7377 1.7421 1.4838 1.1141 1.5687 1.1240 0.5270 0.5278 1.4512 1.4245 1.7201 1.7253 3.5173 3.3495 1.2315 1.2340 0.9904 0.9946 1.0125 1.0117 1.0594 1.0494 1.3759 1.3788 1.5455 1.5495 1.7166 1.7239 1.5147 1.5136 1.5632 1.5626 5.7097 5.7116 5.7372 5.7434 6.0369 6.0374 6.1537 6.1508 8.1125 8.1058 8.1071 8.1179 1.0532 0.0000 0.0088 10.9039 5.9391 0.0000 0.0000 0.0000 12.6318 163.9939 0.0000 423.0536 0.0000 0.0000 218.6251 0.0000 0.0000 38.4563 29.2443 0.0000 0.0000 1.5033 7.1345 0.0000 24.6045 0.0000 1.5741 0.0000 163.6116 0.0000 0.0000 0.0312 11.0873 0.0000 0.0000 3.5996 0.0000 169.5242 23.8955 0.0000 0.6655 0.0000 0.0000 6.9148 0.0000 0.2339 0.0000 14.5467 47.4255 0.0000 197.5641 0.0000 15.4092 0.0000 169.4235 0.0000 0.0814 0.0000 16.6788 0.0000 0.00 0.00 -0.02 0.00 0.00 -0.02 0.04 -0.05 0.01 -0.04 0.05 0.01 -0.04 0.05 0.01 0.04 -0.05 0.01 0.08 -0.07 0.00 -0.08 0.07 0.00 -0.08 0.07 0.00 0.08 -0.07 0.00 -0.08 0.08 0.01 0.08 -0.08 0.01 -0.29 0.09 -0.12 -0.06 0.30 0.14 0.29 -0.09 -0.12 0.06 -0.30 0.14 0.08 -0.08 0.01 -0.08 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11 0.442822e+00 -0.353771 -0.814587 12 0.323247e+00 -0.490465 -1.129338 13 0.262730e+00 -0.580490 -1.336628 14 0.243237e+00 -0.613969 -1.413717 0.269927e+04 3.431246 7.900735 1 0.884799e+01 0.946845 2.180191 2 0.425854e+01 0.629260 1.448925 3 0.272785e+01 0.435820 1.003513 4 0.219593e+01 0.341618 0.786604 5 0.163500e+01 0.213517 0.491641 6 0.150585e+01 0.177783 0.409361 7 0.140894e+01 0.148891 0.342834 8 0.127332e+01 0.104937 0.241626 9 0.121238e+01 0.083640 0.192588 10 0.117290e+01 0.069261 0.159479 11 0.116790e+01 0.067406 0.155208 12 0.109539e+01 0.039569 0.091110 13 0.106482e+01 0.027278 0.062810 14 0.105603e+01 0.023674 0.054512 0.100000e+01 0.000000 0.000000 0.933860e+08 7.970282 18.352252 0.472013e+06 5.673954 13.064763 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -84.2890 -73.5409 -62.6588 10.0266 0.0000 0.0000 -10.7927 -0.0446 10.8374 10.0266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -385.0294 -1853.7272 -361.9920 1.8132 0.0000 45.1767 0.0000 0.0000 0.0000 -408.6489 -138.4935 -382.4386 0.0000 0.0000 0.0478 (AU)|(BU)|(BG)|(AG)|(BU)|(AG)|(AU)|(AG)|(BU)|(BU)|(BG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(AU)|(BG)|(AU)|(BG)|(AG)|(BG)|(AU)|(BU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AU)|(AG)|(BG)|(BU)|(AU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(BG)|(AG)|(BU)|(BG)|(AU)|(AG)|(BG)|(AU)|(BU)|(AG)|(AU)|(BG)|(AG)|(AU)|(BU)|(BG)|(AU)|(BU)|(BG)|(AG)|(BG)|(BU)|(AU)|(AG)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(BG)|(AU)|(BU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(BU)|(AG)|(AU)|(BG)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(BU)|(AG)|(BG)|(AU)|(BG)|(AG)|(BU)|(AU)|(AG)|(BU)|(AG)|(BU)|(BG)|(AU)|(BG)|(AU)|(AU)|(BG)|(BU)|(AG)|(AU)|(BG)|(AU)|(BG)|(AG)|(BU)|(BG)|(AU)|(AG)|(BU)|(BU)|(AG)|(BG)|(AU) (BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AG)|(BU)|(BG)|(AU)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(AU)|(BG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AU)|(AG)|(BG)|(BG)|(AU)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AG) GINC-CL170 CPYE 2011-05-30T00:00:00.000 1 PEtAm2_bis_C2h_2 0 1 P1X=1.1676882 N1P=1.7362452 H1CN=1.01390138 C1N=1.47335513 H1AC=1.09693889 H1BC=1.09875884 N1PX=102.35896784 H1CNP=117.23449226 C1NP=112.94533052 H1ACN=109.12652245 H1BCN=112.74104557 N1PXX=134.9713881 H1CNPX=-68.50079422 C1NPX=68.79654094 H1ACNP=144.43355073 H1BCNP=-95.94247486 Version=AM64L-G03RevD.02 State=1-AG HF=-1061.3324319 RMSD=1.952e-09 RMSF=6.732e-05 ZeroPoint=0.1810007 Thermal=0.1915543 Dipole=0.,0.,0. DipoleDeriv=0.3679423,0.,-0.1987031,0.,0.5636502,0.,-0.7556835,0.,0.9825912,0.3679423,0.,-0.1987031,0.,0.5636502,0.,-0.7556835,0.,0.9825912,-0.7052891,0.1925125,0.1355316,0.2914847,-0.4361761,-0.0647035,0.321393,-0.3220731,-0.8725029,-0.7052891,-0.1925126,0.1355316,-0.2914847,-0.4361761,0.0647035,0.321393,0.3220731,-0.8725029,-0.7052891,-0.1925126,0.1355316,-0.2914847,-0.436176,0.0647035,0.321393,0.3220731,-0.8725029,-0.7052891,0.1925125,0.1355316,0.2914847,-0.436176,-0.0647035,0.321393,-0.3220731,-0.8725029,0.3102235,-0.1647955,-0.0416059,-0.0578598,0.0901606,0.0471941,0.0103584,0.0302139,0.0884007,0.3102235,0.1647955,-0.0416059,0.0578598,0.0901606,-0.0471942,0.0103584,-0.0302139,0.0884007,0.3102235,0.1647955,-0.0416059,0.0578597,0.0901605,-0.0471941,0.0103583,-0.030214,0.0884007,0.3102235,-0.1647954,-0.0416059,-0.0578598,0.0901606,0.0471942,0.0103584,0.0302139,0.0884007,0.3535967,0.0459979,0.0407397,0.0338056,0.0666117,-0.1402684,-0.0745473,0.0565916,0.5443737,0.3535967,-0.0459978,0.0407397,-0.0338055,0.0666118,0.1402684,-0.0745473,-0.0565917,0.5443737,-0.0412738,0.0584971,0.0951855,0.0356966,0.0038851,-0.0420384,0.1197037,-0.0880687,-0.1678949,-0.1012284,-0.0803117,-0.1304994,-0.0485785,-0.0063065,-0.001494,0.000934,-0.0202898,-0.0836723,-0.0412738,-0.0584971,0.0951855,-0.0356966,0.003885,0.0420384,0.1197037,0.0880688,-0.1678949,-0.1012284,0.0803117,-0.1304994,0.0485785,-0.0063065,0.001494,0.0009341,0.0202898,-0.0836723,0.3535966,-0.0459979,0.0407398,-0.0338055,0.0666118,0.1402683,-0.0745473,-0.0565917,0.5443738,0.3535966,0.0459979,0.0407397,0.0338056,0.0666118,-0.1402684,-0.0745473,0.0565916,0.5443738,-0.0412738,-0.0584971,0.0951855,-0.0356966,0.0038851,0.0420384,0.1197037,0.0880687,-0.1678949,-0.1012284,0.0803117,-0.1304994,0.0485785,-0.0063065,0.001494,0.000934,0.0202897,-0.0836723,-0.0412738,0.0584971,0.0951855,0.0356966,0.0038851,-0.0420384,0.1197037,-0.0880687,-0.1678949,-0.1012284,-0.0803117,-0.1304994,-0.0485785,-0.0063065,-0.001494,0.0009341,-0.0202898,-0.0836723 Polar=113.8548828,-0.0000004,97.6006614,-26.9065814,0.,127.695836 PG=C02H [SGH(P2),X(C4H12N4)] NImag=2 1 1. 1 P1X 2 90. 1 1. 3 90. 2 180. 0 1 P1X 2 90. 3 180. 0 3 N1P 1 N1PX 2 N1PXX 0 3 N1P 1 N1PX 2 -N1PXX 0 5 N1P 1 N1PX 4 N1PXX 0 5 N1P 1 N1PX 4 -N1PXX 0 6 H1CN 3 H1CNP 1 H1CNPX 0 7 H1CN 3 H1CNP 1 -H1CNPX 0 8 H1CN 5 H1CNP 1 H1CNPX 0 9 H1CN 5 H1CNP 1 -H1CNPX 0 6 C1N 3 C1NP 1 C1NPX 0 7 C1N 3 C1NP 1 -C1NPX 0 14 H1AC 6 H1ACN 3 H1ACNP 0 14 H1BC 6 H1BCN 3 H1BCNP 0 15 H1AC 7 H1ACN 3 -H1ACNP 0 15 H1BC 7 H1BCN 3 -H1BCNP 0 8 C1N 5 C1NP 1 C1NPX 0 9 C1N 5 C1NP 1 -C1NPX 0 20 H1AC 8 H1ACN 5 H1ACNP 0 20 H1BC 8 H1BCN 5 H1BCNP 0 21 H1AC 9 H1ACN 5 -H1ACNP 0 21 H1BC 9 H1BCN 5 -H1BCNP 0 Gaussian 03 30-May-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RB3LYP 6-31+G(d) FOpt #Nb3lyp/6-31+g* FOpt=(ReadFC,z-matrix) Freq geom=modify guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*5.2/rA:22nP2P2NNNNHHHHCCHHHHCCHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4s11;s11;s11;s12;s12;s5;s6s17;s17;s17;s18;s18;/rC:-.9461,.6844,0;.9461,-.6844,0;-.5446,1.8734,1.1999;-.5446,1.8734,-1.1999;.5446,-1.8734,1.1999;.5446,-1.8734,-1.1999;-.3708,1.5415,2.142;-.3708,1.5415,-2.142;.3708,-1.5415,2.142;.3708,-1.5415,-2.142;.5446,2.771,.7771;.5446,2.771,-.7771;.3539,3.7773,1.1699;1.528,2.4489,1.1466;.3539,3.7773,-1.1699;1.528,2.4489,-1.1466;-.5446,-2.771,.7771;-.5446,-2.771,-.7771;-.3539,-3.7773,1.1699;-1.528,-2.4489,1.1466;-.3539,-3.7773,-1.1699;-1.528,-2.4489,-1.1466; mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PEtAm2_bis_C2h_2.chk #N b3lyp/6-31+g* FOpt=(ReadFC,z-matrix) Freq geom=modify guess=read 1/10=3,14=-1,18=40,26=3,29=6,38=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=1/1 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=5,16=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 26 100 Berny optimization. local minimum Step number 5 out of a maximum of 26 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.07160 0.09984 0.26114 0.47041 0.69145 0.81487 0.93276 0.97962 1.13039 1.29515 1.40786 1.55965 1.72829 1.83301 2.62925 70.34875 0.00000000e+00 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000037 0.000077 0.000031 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.662510e-09 Optimization completed. -- Stationary point found. 1 2.1447699 0.6460926 0.6129860 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*5.2/rA:22nP2P2NNNNHHHHCCHHHHCCHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4s11;s11;s11;s12;s12;s5;s6s17;s17;s17;s18;s18;/rC:-.9519,.6804,0;.9519,-.6804,0;-.5444,1.8693,1.1976;-.5444,1.8693,-1.1976;.5444,-1.8693,1.1976;.5444,-1.8693,-1.1976;-.5323,1.5884,2.1717;-.5323,1.5884,-2.1717;.5323,-1.5884,2.1717;.5323,-1.5884,-2.1717;.5444,2.7708,.7775;.5444,2.7708,-.7775;.3489,3.7756,1.1711;1.5257,2.4455,1.1495;.3489,3.7756,-1.1711;1.5257,2.4455,-1.1495;-.5444,-2.7708,.7775;-.5444,-2.7708,-.7775;-.3489,-3.7756,1.1711;-1.5257,-2.4455,1.1495;-.3489,-3.7756,-1.1711;-1.5257,-2.4455,-1.1495; 2.1316546 0.6457508 0.6133454 -77.10923 -77.10923 -14.33764 -14.33764 -14.33763 -14.33763 -10.22341 -10.22341 -10.22322 -10.22322 -6.57271 -6.57267 -4.73648 -4.73647 -4.73441 -4.73432 -4.73025 -4.73021 -0.93750 -0.93213 -0.86073 -0.85853 -0.73512 -0.72770 -0.61486 -0.60611 -0.60408 -0.58520 -0.52747 -0.49872 -0.47840 -0.47196 -0.43650 -0.43421 -0.41234 -0.40904 -0.39996 -0.38447 -0.38253 -0.37029 -0.36809 -0.30205 -0.28704 -0.27176 -0.24941 -0.23336 -0.17112 -0.03314 -0.00863 0.00596 0.00834 0.01095 0.02183 0.02336 0.03263 0.03736 0.04436 0.05423 0.05659 0.06449 0.07592 0.07882 0.08064 0.08544 0.08717 0.09446 0.10096 0.10107 0.11684 0.11959 0.12866 0.13185 0.13916 0.14586 0.15106 0.15309 0.15332 0.15344 0.17406 0.17779 0.18438 0.18481 0.20200 0.20681 0.20840 0.21405 0.22890 0.23365 0.23943 0.24538 0.24851 0.25321 0.26054 0.26774 0.27399 0.28049 0.29509 0.30162 0.31766 0.32331 0.32355 0.32707 0.33036 0.33224 0.34762 0.35488 0.35696 0.36519 0.39871 0.40167 0.42830 0.47074 0.50554 0.51015 0.53057 0.58127 0.58602 0.59943 0.61633 0.64991 0.66514 0.67087 0.67186 0.68376 0.68428 0.70726 0.71975 0.76025 0.77017 0.77347 0.78073 0.78639 0.79780 0.85641 0.86206 0.88278 0.90465 0.93882 0.94104 0.94571 0.96394 0.97256 0.99018 0.99728 1.00340 1.01967 1.03511 1.04158 1.07782 1.07814 1.07844 1.08312 1.09313 1.09994 1.10440 1.11196 1.11479 1.13499 1.13688 1.14056 1.14429 1.15983 1.24627 1.27372 1.28399 1.36578 1.38602 1.42907 1.43332 1.43957 1.52534 1.54747 1.62700 1.62897 1.70115 1.71136 1.77926 1.79281 1.84556 1.84586 1.84850 1.87864 1.93230 1.94309 2.04323 2.04559 2.08862 2.09995 2.10411 2.10513 2.16983 2.17859 2.21039 2.21821 2.22584 2.23831 2.25697 2.27129 2.41451 2.41881 2.43198 2.43554 2.46068 2.47005 2.52877 2.54495 2.64990 2.65282 2.69707 2.70276 2.80188 2.82036 3.52314 3.57571 4.03943 4.05365 4.07698 4.09659 4.25704 4.27922 4.54760 4.55042 1-AG. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 P P N N N N H H H H C C H H H H C C H H H H 0.691256 0.691256 -0.776015 -0.776015 -0.776015 -0.776015 0.392566 0.392566 0.392566 0.392566 -0.368478 -0.368478 0.201269 0.205030 0.201269 0.205030 -0.368478 -0.368478 0.201269 0.205030 0.201269 0.205030 0.00000 0.0000 0.0000 0.0000 0.0000 -87.0044 -75.8604 -66.0884 11.5419 0.0000 0.0000 -10.6867 0.4573 10.2293 11.5419 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -409.5379 -1909.7569 -394.0101 4.1485 0.0000 47.5644 0.0000 0.0000 0.0000 -428.7306 -153.3544 -405.8876 0.0000 0.0000 10.7305 (BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AG)|(BU)|(BG)|(AU)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(AU)|(BG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AU)|(AG)|(BG)|(BG)|(AU)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AG) (AU)|(BU)|(BG)|(AG)|(BU)|(AG)|(AU)|(AG)|(BU)|(BU)|(BG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(AU)|(BG)|(AU)|(BG)|(AG)|(BG)|(AU)|(BU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AU)|(AG)|(BG)|(BU)|(AU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(BG)|(AG)|(BU)|(BG)|(AU)|(AG)|(BG)|(AU)|(BU)|(AG)|(AU)|(BG)|(AG)|(AU)|(BU)|(BG)|(AU)|(BU)|(BG)|(AG)|(BG)|(BU)|(AU)|(AG)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(BG)|(AU)|(BU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(BU)|(AG)|(AU)|(BG)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(BU)|(AG)|(BG)|(AU)|(BG)|(AG)|(BU)|(AU)|(AG)|(BU)|(AG)|(BU)|(BG)|(AU)|(BG)|(AU)|(AU)|(BG)|(BU)|(AG)|(AU)|(BG)|(AU)|(BG)|(AG)|(BU)|(BG)|(AU)|(AG)|(BU)|(BU)|(AG)|(BG)|(AU)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(AG)|(BG)|(BG)|(BG)|(BG)|(BG)|(BG)|(BG)|(BG)|(BG)|(AU)|(AU)|(AU)|(AU)|(AU)|(AU)|(AU)|(AU)|(AU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU)|(BU) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 15 15 7 7 7 7 1 1 1 1 6 6 1 1 1 1 6 6 1 1 1 1 0.000834369 0.000000000 0.005589912 -0.000834369 0.000000000 -0.005589912 -0.003395942 -0.006543732 -0.005026735 -0.003395942 0.006543732 -0.005026735 0.003395942 -0.006543732 0.005026735 0.003395942 0.006543732 0.005026735 0.002971736 -0.002510653 0.006831042 0.002971736 0.002510653 0.006831042 -0.002971736 -0.002510653 -0.006831042 -0.002971736 0.002510653 -0.006831042 0.000860663 0.006675882 -0.005404685 0.000860663 -0.006675882 -0.005404685 0.000186528 -0.000213002 0.000464794 -0.000005892 -0.000448095 0.001048412 0.000186528 0.000213002 0.000464794 -0.000005892 0.000448095 0.001048412 -0.000860663 0.006675882 0.005404685 -0.000860663 -0.006675882 0.005404685 -0.000186528 -0.000213002 -0.000464794 0.000005892 -0.000448095 -0.001048412 -0.000186528 0.000213002 -0.000464794 0.000005892 0.000448095 -0.001048412 0.006831042 0.003761892 7 -1061.35731446 0.0000 PT176.900S 2011-05-30T20:42:57.000 -77.10618 -77.10617 -14.33340 -14.33339 -14.33339 -14.33339 -10.22308 -10.22308 -10.22290 -10.22290 -6.56902 -6.56898 -4.73282 -4.73281 -4.73065 -4.73057 -4.72675 -4.72670 -0.93074 -0.92548 -0.85298 -0.85093 -0.73324 -0.72649 -0.61191 -0.60608 -0.60445 -0.58089 -0.52227 -0.49702 -0.47687 -0.47109 -0.43632 -0.43468 -0.41069 -0.40644 -0.39787 -0.38002 -0.37852 -0.37212 -0.36529 -0.29864 -0.28019 -0.26855 -0.24203 -0.22562 -0.16634 -0.02754 -0.00563 0.00743 0.00971 0.01287 0.02427 0.02520 0.03280 0.04027 0.04568 0.05569 0.05715 0.06553 0.07649 0.07884 0.08244 0.08545 0.08775 0.09716 0.09883 0.10280 0.11883 0.11924 0.13304 0.13492 0.14518 0.14614 0.15148 0.15199 0.15488 0.16531 0.17000 0.18102 0.18506 0.18656 0.19703 0.20886 0.21285 0.21610 0.23118 0.23204 0.24475 0.24929 0.24952 0.25169 0.26167 0.26755 0.27518 0.27913 0.29672 0.30190 0.31298 0.31491 0.32332 0.32430 0.33002 0.33364 0.34589 0.35936 0.36032 0.36459 0.39419 0.40178 0.43572 0.47415 0.50782 0.50895 0.53751 0.57990 0.58103 0.60457 0.62425 0.65010 0.66575 0.67341 0.67591 0.68467 0.69441 0.70726 0.72134 0.76602 0.77055 0.77906 0.78278 0.78810 0.80772 0.86230 0.86426 0.88740 0.91033 0.94065 0.94331 0.94454 0.96351 0.97761 0.99166 1.00361 1.00889 1.01513 1.03602 1.04898 1.06544 1.08302 1.09327 1.09460 1.09756 1.09945 1.10432 1.11571 1.12204 1.12784 1.12954 1.14475 1.15315 1.17714 1.22542 1.29313 1.31261 1.35366 1.38865 1.42919 1.43748 1.44025 1.55431 1.55478 1.61087 1.62033 1.70753 1.71602 1.76355 1.77163 1.84472 1.84605 1.84914 1.88112 1.94149 1.94332 2.03074 2.04088 2.08119 2.08914 2.09570 2.09779 2.17499 2.18265 2.19267 2.20798 2.23992 2.25181 2.27263 2.27348 2.42450 2.42549 2.43021 2.44103 2.45858 2.47085 2.53302 2.54735 2.67007 2.67279 2.68604 2.68849 2.79779 2.81200 3.52478 3.57950 4.05606 4.06020 4.08037 4.10093 4.25221 4.27789 4.54698 4.55219 1-AG. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 P P N N N N H H H H C C H H H H C C H H H H 0.693864 0.693864 -0.783519 -0.783519 -0.783519 -0.783519 0.396448 0.396448 0.396448 0.396448 -0.361881 -0.361881 0.198247 0.203773 0.198247 0.203773 -0.361881 -0.361881 0.198247 0.203773 0.198247 0.203773 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -86.3922 -74.9192 -64.6759 10.0913 0.0000 0.0000 -11.0631 0.4099 10.6532 10.0913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -414.9248 -1905.9049 -382.9076 5.1829 0.0000 46.1688 0.0000 0.0000 0.0000 -428.5987 -148.1383 -395.0747 0.0000 0.0000 -0.0579 (AU)|(AG)|(BU)|(BU)|(BG)|(AU)|(AG)|(BG)|(BU)|(AG)|(BU)|(AG)|(AU)|(BU)|(BG)|(AG)|(AU)|(BU)|(BG)|(BU)|(AG)|(AU)|(BG)|(AG)|(BU)|(AU)|(BU)|(BG)|(BU)|(AG)|(AU)|(AG)|(BG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(AU)|(BU)|(BG)|(AU)|(AG)|(BG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AU)|(BG)|(AG)|(BG)|(BU)|(AU)|(AG)|(AU)|(BU)|(BG)|(AU)|(BG)|(AG)|(AG)|(BU)|(BG)|(BU)|(AU)|(BU)|(AG)|(BU)|(AU)|(AU)|(AG)|(BU)|(BG)|(AG)|(BU)|(AG)|(BG)|(BU)|(AG)|(BG)|(AU)|(AG)|(AU)|(BU)|(AG)|(BG)|(AG)|(BG)|(AU)|(BU)|(AU)|(AG)|(BG)|(BU)|(BU)|(BG)|(AU)|(AG)|(BU)|(BG)|(AG)|(AU)|(AG)|(BU)|(BG)|(AU)|(BG)|(AG)|(AU)|(BU)|(BU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BG)|(BU)|(AU)|(BU)|(AG)|(BU)|(AG)|(AU)|(BG)|(AU)|(BG)|(AU)|(BU)|(AG)|(BG)|(BU)|(AG)|(AG)|(BU)|(BU)|(AG)|(BG)|(AU)|(BG)|(AU)|(BG)|(BU)|(AU)|(AG)|(AG)|(BU)|(AG)|(BU)|(BG)|(AU)|(AU)|(BG)|(AU)|(BG)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BG)|(BU)|(AU)|(AG)|(BU)|(AU)|(BG) (AU)|(AG)|(BU)|(BU)|(BG)|(AU)|(AG)|(BG)|(BU)|(AG)|(BU)|(AG)|(AU)|(BU)|(BG)|(AG)|(AU)|(BU)|(BG)|(BU)|(AG)|(AU)|(BG)|(AG)|(BU)|(AU)|(BU)|(AG)|(BG)|(AU)|(BU)|(BG)|(AG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(AU)|(BU)|(BG)|(AU)|(AG)|(BG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(AU)|(BU)|(BG)|(AG)|(AU)|(BG)|(BU)|(AU)|(BG)|(BG)|(AU)|(AG)|(AG)|(BU)|(BG)|(BU)|(AU)|(BU)|(AG)|(BU)|(AU)|(AU)|(AG)|(BU)|(BG)|(AG)|(BU)|(AG)|(BG)|(BU)|(AG)|(BG)|(AU)|(AG)|(AU)|(BU)|(AG)|(BG)|(AG)|(BG)|(AU)|(BU)|(AU)|(AG)|(BG)|(BU)|(BU)|(BG)|(AU)|(AG)|(BU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BG)|(AU)|(BG)|(BU)|(AU)|(AG)|(BU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BU)|(BG)|(AU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AG)|(AU)|(BG)|(BG)|(AU)|(BG)|(AU)|(BU)|(AG)|(BU)|(AG)|(BU)|(AG)|(BG)|(AU)|(AU)|(BG)|(AU)|(BG)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BG)|(BU)|(AU)|(AG)|(BU)|(AU)|(BG) (BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(AU)|(BG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AU)|(AG)|(BG)|(BG)|(AU)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AG) (BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(AU)|(BG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AU)|(AG)|(BG)|(BG)|(AU)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AG) GINC-CL170 CPYE 2011-05-30T00:00:00.000 1 PEtAm2_bis_C2h_2 0 1 P1X=1.17008648 N1P=1.73598914 H1CN=1.01384729 C1N=1.4746343 H1AC=1.09670347 H1BC=1.09877196 N1PX=101.96078969 H1CNP=118.41673703 C1NP=113.29458335 H1ACN=109.04269897 H1BCN=112.45334603 N1PXX=135.15676266 H1CNPX=-71.75119296 C1NPX=68.65422992 H1ACNP=144.19567997 H1BCNP=-96.05066025 Version=AM64L-G03RevD.02 State=1-AG HF=-1061.3573145 RMSD=3.782e-09 RMSF=6.952e-05 Thermal=0. Dipole=0.,0.,0. PG=C02H [SGH(P2),X(C4H12N4)] 1 1. 1 P1X 2 90. 1 1. 3 90. 2 180. 0 1 P1X 2 90. 3 180. 0 3 N1P 1 N1PX 2 N1PXX 0 3 N1P 1 N1PX 2 -N1PXX 0 5 N1P 1 N1PX 4 N1PXX 0 5 N1P 1 N1PX 4 -N1PXX 0 6 H1CN 3 H1CNP 1 H1CNPX 0 7 H1CN 3 H1CNP 1 -H1CNPX 0 8 H1CN 5 H1CNP 1 H1CNPX 0 9 H1CN 5 H1CNP 1 -H1CNPX 0 6 C1N 3 C1NP 1 C1NPX 0 7 C1N 3 C1NP 1 -C1NPX 0 14 H1AC 6 H1ACN 3 H1ACNP 0 14 H1BC 6 H1BCN 3 H1BCNP 0 15 H1AC 7 H1ACN 3 -H1ACNP 0 15 H1BC 7 H1BCN 3 -H1BCNP 0 8 C1N 5 C1NP 1 C1NPX 0 9 C1N 5 C1NP 1 -C1NPX 0 20 H1AC 8 H1ACN 5 H1ACNP 0 20 H1BC 8 H1BCN 5 H1BCNP 0 21 H1AC 9 H1ACN 5 -H1ACNP 0 21 H1BC 9 H1BCN 5 -H1BCNP 0 Gaussian 03 16 C2H[SGH(P2),X(C4H12N4)] RB3LYP 6-31+G(d) Freq #NGeom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31+G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*5.2/rA:22nP2P2NNNNHHHHCCHHHHCCHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4s11;s11;s11;s12;s12;s5;s6s17;s17;s17;s18;s18;/rC:1.1701,0,0;-1.1701,0,0;1.5299,-1.1976,-1.2042;1.5299,1.1976,-1.2042;-1.5299,-1.1976,1.2042;-1.5299,1.1976,1.2042;1.3567,-2.1717,-.9827;1.3567,2.1717,-.9827;-1.3567,-2.1717,.9827;-1.3567,2.1717,.9827;1.1684,-.7775,-2.5707;1.1684,.7775,-2.5707;1.9118,-1.1711,-3.2744;.1809,-1.1495,-2.8767;1.9118,1.1711,-3.2744;.1809,1.1495,-2.8767;-1.1684,-.7775,2.5707;-1.1684,.7775,2.5707;-1.9118,-1.1711,3.2744;-.1809,-1.1495,2.8767;-1.9118,1.1711,3.2744;-.1809,1.1495,2.8767; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/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=1/1 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 PEtAm2_bis_C2h_2 Z-Matrix taken from the checkpoint file: PEtAm2_bis_C2h_2.chk Charge = 0 Multiplicity = 1 X X,1,1. P,1,P1X,2,90. X,1,1.,3,90.,2,180.,0 P,1,P1X,2,90.,3,180.,0 N,3,N1P,1,N1PX,2,N1PXX,0 N,3,N1P,1,N1PX,2,-N1PXX,0 N,5,N1P,1,N1PX,4,N1PXX,0 N,5,N1P,1,N1PX,4,-N1PXX,0 H,6,H1CN,3,H1CNP,1,H1CNPX,0 H,7,H1CN,3,H1CNP,1,-H1CNPX,0 H,8,H1CN,5,H1CNP,1,H1CNPX,0 H,9,H1CN,5,H1CNP,1,-H1CNPX,0 C,6,C1N,3,C1NP,1,C1NPX,0 C,7,C1N,3,C1NP,1,-C1NPX,0 H,14,H1AC,6,H1ACN,3,H1ACNP,0 H,14,H1BC,6,H1BCN,3,H1BCNP,0 H,15,H1AC,7,H1ACN,3,-H1ACNP,0 H,15,H1BC,7,H1BCN,3,-H1BCNP,0 C,8,C1N,5,C1NP,1,C1NPX,0 C,9,C1N,5,C1NP,1,-C1NPX,0 H,20,H1AC,8,H1ACN,5,H1ACNP,0 H,20,H1BC,8,H1BCN,5,H1BCNP,0 H,21,H1AC,9,H1ACN,5,-H1ACNP,0 H,21,H1BC,9,H1BCN,5,-H1BCNP,0 Variables: P1X=1.17008648 N1P=1.73598914 H1CN=1.01384729 C1N=1.4746343 H1AC=1.09670347 H1BC=1.09877196 N1PX=101.96078969 H1CNP=118.41673703 C1NP=113.29458335 H1ACN=109.04269897 H1BCN=112.45334603 N1PXX=135.15676266 H1CNPX=-71.75119296 C1NPX=68.65422992 H1ACNP=144.19567997 H1BCNP=-96.05066025 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. 0.06885 0.09213 0.26379 0.47589 0.68073 0.80905 0.91844 0.96807 1.11745 1.29431 1.40330 1.54593 1.72159 1.84444 2.64219 70.19982 Angle between quadratic step and forces= 81.59 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000037 0.000121 0.000042 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.806432e-09 Optimization completed. -- Stationary point found. 1 0.000000 2.340173 0.000000 1.735989 3.189658 0.000000 1.735989 3.189658 2.395179 0.000000 3.189658 1.735989 3.893823 4.571514 0.000000 3.189658 1.735989 4.571514 3.893823 2.395179 0.000000 2.390956 3.473673 1.013847 3.380975 3.750100 4.946348 0.000000 2.390956 3.473673 3.380975 1.013847 4.946348 3.750100 4.343354 0.000000 3.473673 2.390956 3.750100 4.946348 1.013847 3.380975 3.350377 5.485412 0.000000 3.473673 2.390956 4.946348 3.750100 3.380975 1.013847 5.485412 3.350377 4.343354 0.000000 2.685687 3.561106 1.474634 2.428768 4.659038 5.042916 2.121557 3.354798 4.576722 5.263084 0.000000 2.685687 3.561106 2.428768 1.474634 5.042916 4.659038 3.354798 2.121557 5.263084 4.576722 1.554943 0.000000 3.555768 4.646628 2.105380 3.168991 5.648301 6.124800 2.561534 4.090753 5.459583 6.322962 1.096703 2.201062 0.000000 3.251988 3.379639 2.149307 3.182152 4.425208 5.008895 2.452488 4.000021 4.278305 5.318774 1.098772 2.186812 1.776123 0.000000 3.555768 4.646628 3.168991 2.105380 6.124800 5.648301 4.090753 2.561534 6.322962 5.459583 2.201062 1.096703 2.342155 2.922205 0.000000 3.251988 3.379639 3.182152 2.149307 5.008895 4.425208 4.000021 2.452488 5.318774 4.278305 2.186812 1.098772 2.922205 2.299022 1.776123 0.000000 3.561106 2.685687 4.659038 5.042916 1.474634 2.428768 4.576722 5.263084 2.121557 3.354798 5.647523 5.857675 6.618757 5.624342 6.888386 5.933639 0.000000 3.561106 2.685687 5.042916 4.659038 2.428768 1.474634 5.263084 4.576722 3.354798 2.121557 5.857675 5.647523 6.888386 5.933639 6.618757 5.624342 1.554943 0.000000 4.646628 3.555768 5.648301 6.124800 2.105380 3.168991 5.459583 6.322962 2.561534 4.090753 6.618757 6.888386 7.583349 6.497410 7.936805 6.899348 1.096703 2.201062 0.000000 3.379639 3.251988 4.425208 5.008895 2.149307 3.182152 4.278305 5.318774 2.452488 4.000021 5.624342 5.933639 6.497410 5.764795 6.899348 6.206317 1.098772 2.186812 1.776123 0.000000 4.646628 3.555768 6.124800 5.648301 3.168991 2.105380 6.322962 5.459583 4.090753 2.561534 6.888386 6.618757 7.936805 6.899348 7.583349 6.497410 2.201062 1.096703 2.342155 2.922205 0.000000 3.379639 3.251988 5.008895 4.425208 3.182152 2.149307 5.318774 4.278305 4.000021 2.452488 5.933639 5.624342 6.899348 6.206317 6.497410 5.764795 2.186812 1.098772 2.922205 2.299022 1.776123 0.000000 C4H12N4P2 C2H 4 C2H 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*5.2/rA:22nP2P2NNNNHHHHCCHHHHCCHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4s11;s11;s11;s12;s12;s5;s6s17;s17;s17;s18;s18;/rC:-.9519,.6804,0;.9519,-.6804,0;-.5444,1.8693,1.1976;-.5444,1.8693,-1.1976;.5444,-1.8693,1.1976;.5444,-1.8693,-1.1976;-.5323,1.5884,2.1717;-.5323,1.5884,-2.1717;.5323,-1.5884,2.1717;.5323,-1.5884,-2.1717;.5444,2.7708,.7775;.5444,2.7708,-.7775;.3489,3.7756,1.1711;1.5257,2.4455,1.1495;.3489,3.7756,-1.1711;1.5257,2.4455,-1.1495;-.5444,-2.7708,.7775;-.5444,-2.7708,-.7775;-.3489,-3.7756,1.1711;-1.5257,-2.4455,1.1495;-.3489,-3.7756,-1.1711;-1.5257,-2.4455,-1.1495; 2.1316546 0.6457508 0.6133454 (BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(AU)|(BG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AU)|(AG)|(BG)|(BG)|(AU)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AG) (AU)|(AG)|(BU)|(BU)|(BG)|(AU)|(AG)|(BG)|(BU)|(AG)|(BU)|(AG)|(AU)|(BU)|(BG)|(AG)|(AU)|(BU)|(BG)|(BU)|(AG)|(AU)|(BG)|(AG)|(BU)|(AU)|(BU)|(AG)|(BG)|(AU)|(BU)|(BG)|(AG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(AU)|(BU)|(BG)|(AU)|(AG)|(BG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(AU)|(BU)|(BG)|(AG)|(AU)|(BG)|(BU)|(AU)|(BG)|(BG)|(AU)|(AG)|(AG)|(BU)|(BG)|(BU)|(AU)|(BU)|(AG)|(BU)|(AU)|(AU)|(AG)|(BU)|(BG)|(AG)|(BU)|(AG)|(BG)|(BU)|(AG)|(BG)|(AU)|(AG)|(AU)|(BU)|(AG)|(BG)|(AG)|(BG)|(AU)|(BU)|(AU)|(AG)|(BG)|(BU)|(BU)|(BG)|(AU)|(AG)|(BU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BG)|(AU)|(BG)|(BU)|(AU)|(AG)|(BU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BU)|(BG)|(AU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AG)|(AU)|(BG)|(BG)|(AU)|(BG)|(AU)|(BU)|(AG)|(BU)|(AG)|(BU)|(AG)|(BG)|(AU)|(AU)|(BG)|(AU)|(BG)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BG)|(BU)|(AU)|(AG)|(BU)|(AU)|(BG) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT353.300S 2011-05-30T20:49:35.000 -77.10618 -77.10617 -14.33340 -14.33339 -14.33339 -14.33339 -10.22308 -10.22308 -10.22290 -10.22290 -6.56902 -6.56898 -4.73282 -4.73281 -4.73065 -4.73057 -4.72675 -4.72670 -0.93074 -0.92548 -0.85298 -0.85093 -0.73324 -0.72649 -0.61191 -0.60608 -0.60445 -0.58089 -0.52227 -0.49702 -0.47687 -0.47109 -0.43632 -0.43468 -0.41069 -0.40644 -0.39787 -0.38002 -0.37852 -0.37212 -0.36529 -0.29864 -0.28019 -0.26855 -0.24203 -0.22562 -0.16634 -0.02754 -0.00563 0.00743 0.00971 0.01287 0.02427 0.02520 0.03280 0.04027 0.04568 0.05569 0.05715 0.06553 0.07649 0.07884 0.08244 0.08545 0.08775 0.09716 0.09883 0.10280 0.11883 0.11924 0.13304 0.13492 0.14518 0.14614 0.15148 0.15199 0.15488 0.16531 0.17000 0.18102 0.18506 0.18656 0.19703 0.20886 0.21285 0.21610 0.23118 0.23204 0.24475 0.24929 0.24952 0.25169 0.26167 0.26755 0.27518 0.27913 0.29672 0.30190 0.31298 0.31491 0.32332 0.32430 0.33002 0.33364 0.34589 0.35936 0.36032 0.36459 0.39419 0.40178 0.43572 0.47415 0.50782 0.50895 0.53751 0.57990 0.58103 0.60457 0.62425 0.65010 0.66575 0.67341 0.67591 0.68467 0.69441 0.70726 0.72134 0.76602 0.77055 0.77906 0.78278 0.78810 0.80772 0.86230 0.86426 0.88740 0.91033 0.94065 0.94331 0.94454 0.96351 0.97761 0.99166 1.00361 1.00889 1.01513 1.03602 1.04898 1.06544 1.08302 1.09327 1.09460 1.09756 1.09945 1.10432 1.11571 1.12204 1.12784 1.12954 1.14475 1.15315 1.17714 1.22542 1.29313 1.31261 1.35366 1.38865 1.42919 1.43748 1.44025 1.55431 1.55478 1.61087 1.62033 1.70753 1.71602 1.76355 1.77163 1.84472 1.84605 1.84914 1.88112 1.94149 1.94332 2.03074 2.04088 2.08119 2.08914 2.09570 2.09779 2.17499 2.18265 2.19267 2.20798 2.23992 2.25181 2.27263 2.27348 2.42450 2.42549 2.43021 2.44103 2.45858 2.47085 2.53302 2.54735 2.67007 2.67279 2.68604 2.68849 2.79779 2.81200 3.52478 3.57950 4.05606 4.06020 4.08037 4.10093 4.25221 4.27789 4.54698 4.55219 1-AG. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 P P N N N N H H H H C C H H H H C C H H H H 0.693864 0.693864 -0.783519 -0.783519 -0.783519 -0.783519 0.396448 0.396448 0.396448 0.396448 -0.361881 -0.361881 0.198247 0.203773 0.198247 0.203773 -0.361881 -0.361881 0.198247 0.203773 0.198247 0.203773 0.00000 114.661 -3.655 163.042 0.000 0.000 110.733 187.095 -21.206 216.961 0.000 0.000 172.367 -99.0084 -95.0785 -31.2153 -19.6199 0.0011 0.0018 0.0031 20.0053 35.8470 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 BG|AU|AU|AU|BU|AG|BG|AG|BU|AU|BG|BU|AG|AG|BU|AG|BG|AU|BU|BG|AG|AU|BU|AG|BU|AG|AU|BG|BU|AG|AU|BG|BU|AG|BG|AU|BU|AG|AU|BG|AU|BG|AG|BU|BG|AU|AG|BU|AU|BG|BU|AG|AU|BG|BU|AG|BU|BG|AG|AU -98.6445 -95.0785 35.8470 76.7613 94.2360 124.0862 199.7996 228.5451 263.3706 293.8006 332.4763 370.2587 393.8528 483.1379 572.6458 597.9241 649.3474 655.7979 783.8197 791.3700 800.0574 809.5545 868.7843 869.7016 915.2629 918.9263 1038.2774 1038.6179 1078.9775 1079.4041 1124.7698 1124.8055 1231.6742 1233.1454 1256.6535 1257.5777 1271.5819 1271.7073 1305.5470 1307.2145 1393.9148 1394.5230 1439.7421 1439.9043 1531.7443 1531.9291 1551.6378 1552.5672 3014.0070 3014.2393 3028.2660 3028.6926 3053.2315 3053.2673 3074.6856 3074.8420 3590.7608 3592.0078 3592.1622 3592.5509 1.8514 1.7968 4.5478 3.7712 4.3871 4.2332 1.5626 6.0321 5.0962 1.4063 3.5859 1.2083 1.3539 5.9852 7.4679 8.0917 6.9374 6.8249 4.5902 3.2121 4.5944 3.0747 1.1767 1.1773 2.9529 2.8839 2.8314 2.8301 5.2591 5.1180 1.6279 1.6244 1.1030 1.1038 1.0850 1.0825 1.0969 1.1034 1.3526 1.3538 1.3409 1.3418 1.3919 1.3967 1.0831 1.0822 1.0897 1.0879 1.0671 1.0672 1.0623 1.0630 1.0974 1.0975 1.1034 1.1028 1.0769 1.0755 1.0768 1.0753 0.0106 0.0096 0.0034 0.0131 0.0230 0.0384 0.0368 0.1856 0.2083 0.0715 0.2335 0.0976 0.1237 0.8231 1.4428 1.7044 1.7235 1.7294 1.6615 1.1852 1.7327 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0.345235e+00 -0.461886 -1.063531 13 0.268059e+00 -0.571769 -1.316548 14 0.250263e+00 -0.601603 -1.385242 0.161609e+04 3.208465 7.387763 1 0.629522e+01 0.799011 1.839791 2 0.323040e+01 0.509256 1.172606 3 0.273676e+01 0.437237 1.006776 4 0.221961e+01 0.346277 0.797332 5 0.161629e+01 0.208520 0.480135 6 0.149681e+01 0.175166 0.403336 7 0.138998e+01 0.143010 0.329292 8 0.131970e+01 0.120474 0.277401 9 0.125157e+01 0.097456 0.224401 10 0.120121e+01 0.079618 0.183327 11 0.117575e+01 0.070314 0.161905 12 0.110761e+01 0.044386 0.102202 13 0.106732e+01 0.028296 0.065154 14 0.105913e+01 0.024951 0.057452 0.100000e+01 0.000000 0.000000 0.933860e+08 7.970282 18.352252 0.472275e+06 5.674195 13.065318 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -86.3922 -74.9192 -64.6759 10.0913 0.0000 0.0000 -11.0631 0.4099 10.6532 10.0913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -414.9248 -1905.9049 -382.9076 5.1829 0.0000 46.1688 0.0000 0.0000 0.0000 -428.5987 -148.1383 -395.0747 0.0000 0.0000 -0.0579 (AU)|(AG)|(BU)|(BU)|(BG)|(AU)|(AG)|(BG)|(BU)|(AG)|(BU)|(AG)|(AU)|(BU)|(BG)|(AG)|(AU)|(BU)|(BG)|(BU)|(AG)|(AU)|(BG)|(AG)|(BU)|(AU)|(BU)|(AG)|(BG)|(AU)|(BU)|(BG)|(AG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(AU)|(BU)|(BG)|(AU)|(AG)|(BG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(AU)|(BU)|(BG)|(AG)|(AU)|(BG)|(BU)|(AU)|(BG)|(BG)|(AU)|(AG)|(AG)|(BU)|(BG)|(BU)|(AU)|(BU)|(AG)|(BU)|(AU)|(AU)|(AG)|(BU)|(BG)|(AG)|(BU)|(AG)|(BG)|(BU)|(AG)|(BG)|(AU)|(AG)|(AU)|(BU)|(AG)|(BG)|(AG)|(BG)|(AU)|(BU)|(AU)|(AG)|(BG)|(BU)|(BU)|(BG)|(AU)|(AG)|(BU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BG)|(AU)|(BG)|(BU)|(AU)|(AG)|(BU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BU)|(BG)|(AU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AG)|(AU)|(BG)|(BG)|(AU)|(BG)|(AU)|(BU)|(AG)|(BU)|(AG)|(BU)|(AG)|(BG)|(AU)|(AU)|(BG)|(AU)|(BG)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BG)|(BU)|(AU)|(AG)|(BU)|(AU)|(BG) (BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(AU)|(BG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AU)|(AG)|(BG)|(BG)|(AU)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AG) GINC-CL170 CPYE 2011-05-30T00:00:00.000 1 PEtAm2_bis_C2h_2 0 1 P1X=1.17008648 N1P=1.73598914 H1CN=1.01384729 C1N=1.4746343 H1AC=1.09670347 H1BC=1.09877196 N1PX=101.96078969 H1CNP=118.41673703 C1NP=113.29458335 H1ACN=109.04269897 H1BCN=112.45334603 N1PXX=135.15676266 H1CNPX=-71.75119296 C1NPX=68.65422992 H1ACNP=144.19567997 H1BCNP=-96.05066025 Version=AM64L-G03RevD.02 State=1-AG HF=-1061.3573145 RMSD=1.590e-09 RMSF=6.952e-05 ZeroPoint=0.180645 Thermal=0.1912591 Dipole=0.,0.,0. DipoleDeriv=0.3773626,0.,-0.2094456,0.,0.6127258,0.,-0.8072177,0.,1.0214573,0.3773627,0.,-0.2094456,0.,0.6127258,0.,-0.8072177,0.,1.0214573,-0.7152963,0.1525814,0.1371156,0.3032612,-0.4933983,-0.0947754,0.3347826,-0.3192909,-0.8952677,-0.7152963,-0.1525814,0.1371156,-0.3032612,-0.4933983,0.0947754,0.3347826,0.3192909,-0.8952677,-0.7152963,-0.1525814,0.1371156,-0.3032612,-0.4933983,0.0947754,0.3347826,0.3192909,-0.8952677,-0.7152963,0.1525814,0.1371156,0.3032612,-0.4933983,-0.0947754,0.3347826,-0.3192909,-0.8952677,0.3094367,-0.1327733,-0.0416534,-0.0543232,0.0971777,0.043418,0.0043674,0.0320809,0.0962271,0.3094367,0.1327733,-0.0416534,0.0543232,0.0971777,-0.043418,0.0043674,-0.0320809,0.0962271,0.3094367,0.1327733,-0.0416534,0.0543232,0.0971777,-0.043418,0.0043674,-0.0320809,0.0962271,0.3094367,-0.1327733,-0.0416534,-0.0543232,0.0971777,0.043418,0.0043674,0.0320809,0.0962271,0.3413593,0.0375272,0.0440851,0.029289,0.074731,-0.1189439,-0.0385472,0.0266416,0.5112273,0.3413594,-0.0375272,0.0440851,-0.029289,0.074731,0.1189439,-0.0385472,-0.0266415,0.5112273,-0.028892,0.0640086,0.1095876,0.0307913,0.0130895,-0.0432804,0.1049481,-0.082374,-0.1556082,-0.095289,-0.0829591,-0.1444121,-0.0501329,0.0020371,-0.008011,-0.0019421,-0.0133369,-0.0673072,-0.0288921,-0.0640086,0.1095876,-0.0307913,0.0130895,0.0432804,0.1049481,0.082374,-0.1556082,-0.095289,0.0829591,-0.1444121,0.0501329,0.0020372,0.0080111,-0.0019421,0.0133369,-0.0673072,0.3413593,-0.0375272,0.0440852,-0.029289,0.074731,0.1189439,-0.0385473,-0.0266415,0.5112273,0.3413593,0.0375272,0.0440851,0.029289,0.074731,-0.1189439,-0.0385472,0.0266416,0.5112273,-0.028892,-0.0640086,0.1095876,-0.0307913,0.0130895,0.0432804,0.1049481,0.082374,-0.1556082,-0.095289,0.0829591,-0.1444121,0.0501329,0.0020371,0.008011,-0.0019421,0.0133369,-0.0673072,-0.028892,0.0640086,0.1095876,0.0307913,0.0130895,-0.0432804,0.1049481,-0.082374,-0.1556082,-0.095289,-0.0829591,-0.1444121,-0.0501329,0.0020371,-0.008011,-0.0019421,-0.0133369,-0.0673072 Polar=134.4802584,0.,110.7327332,-24.0715477,0.,143.2229726 PG=C02H [SGH(P2),X(C4H12N4)] NImag=2 1 1. 1 P1X 2 90. 1 1. 3 90. 2 180. 0 1 P1X 2 90. 3 180. 0 3 N1P 1 N1PX 2 N1PXX 0 3 N1P 1 N1PX 2 -N1PXX 0 5 N1P 1 N1PX 4 N1PXX 0 5 N1P 1 N1PX 4 -N1PXX 0 6 H1CN 3 H1CNP 1 H1CNPX 0 7 H1CN 3 H1CNP 1 -H1CNPX 0 8 H1CN 5 H1CNP 1 H1CNPX 0 9 H1CN 5 H1CNP 1 -H1CNPX 0 6 C1N 3 C1NP 1 C1NPX 0 7 C1N 3 C1NP 1 -C1NPX 0 14 H1AC 6 H1ACN 3 H1ACNP 0 14 H1BC 6 H1BCN 3 H1BCNP 0 15 H1AC 7 H1ACN 3 -H1ACNP 0 15 H1BC 7 H1BCN 3 -H1BCNP 0 8 C1N 5 C1NP 1 C1NPX 0 9 C1N 5 C1NP 1 -C1NPX 0 20 H1AC 8 H1ACN 5 H1ACNP 0 20 H1BC 8 H1BCN 5 H1BCNP 0 21 H1AC 9 H1ACN 5 -H1ACNP 0 21 H1BC 9 H1BCN 5 -H1BCNP 0