Gaussian 03 15-May-2010 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 90.0629 AuxInfo=1/0/N:3;6;9;12;1;15;18;2;4;5;7;8;10;11;13;14;16;17;19;20/rA:20nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.0151,.4875,0;-.8589,1.0851,0;-.0151,-.3696,1.2115;.8744,-.9996,1.2115;-.9052,-.9987,1.2121;-.0151,-.3696,-1.2115;.8744,-.9996,-1.2115;-.9052,-.9987,-1.2121;-.0142,.4955,2.4369;-.9037,1.1255,2.4381;.8759,1.1246,2.4375;-.0142,.4955,-2.4369;-.9037,1.1255,-2.4381;.8759,1.1246,-2.4375;-.0142,-.3616,3.6483;-.0136,.2347,4.493;.8296,-.9592,3.6483;-.0142,-.3616,-3.6483;-.0136,.2347,-4.493;.8296,-.9592,-3.6483; /usr/local/gaussian/g03.D02/g03/g03 /usr/local/gaussian/g03.D02/g03/l1.exe /globalscratch/cpye/Gau-22010.inp -scrdir=/globalscratch/cpye/ mem=1Gb rwf=/globalscratch/cpye/ NoSave chk=NHEt2NH2NH2_Cs_3 #N hf/sto-3g FOpt=(CalcFC,z-matrix) Freq 1/10=4,18=40,38=1/1,3 2/14=103,17=6,18=5,29=3,40=1/2 3/6=3,11=9,16=1,25=1,30=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,7=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/10=4,18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99//99 2/29=3/2 3/6=3,11=9,16=1,25=1,30=1/1,2,3 4/5=5,16=3/1 5/5=2,38=5/2 7//1,2,3,16 1/18=40/3(-5) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NHEt2NH2NH2_Cs_3 0 1 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 38 100 Berny optimization. local minimum Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01374 0.01620 0.02070 0.26144 0.34515 0.35863 0.39847 0.43682 0.45832 0.48542 0.57871 0.75472 0.80795 0.86120 0.91935 0.93662 0.94318 0.95391 0.96253 1.02689 1.05041 1.09300 1.13329 1.14361 1.15601 1.19773 1.23394 1.61625 0.00000000e+00 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.000234 0.000100 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.580813e-09 Optimization completed. -- Stationary point found. 1 13.6695470 0.7702536 0.7468613 -15.30717 -15.30149 -15.30149 -11.07131 -11.07131 -11.06903 -11.06886 -1.15622 -1.11751 -1.09916 -0.95103 -0.87422 -0.78325 -0.77094 -0.63844 -0.61367 -0.60579 -0.58289 -0.55302 -0.52271 -0.50839 -0.50625 -0.48272 -0.46127 -0.45583 -0.41361 -0.31554 -0.31465 -0.30063 0.52673 0.58529 0.58798 0.63551 0.64157 0.66019 0.66558 0.69322 0.69743 0.69935 0.73305 0.74183 0.75590 0.76125 0.78002 0.78656 0.80253 0.80980 0.82103 1-A'. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N H C H H C H H C H H C H H N H H N H H -0.330589 0.145266 -0.018802 0.059324 0.054795 -0.018802 0.059324 0.054795 -0.017770 0.059931 0.051635 -0.017770 0.059931 0.051635 -0.391449 0.147927 0.147070 -0.391449 0.147927 0.147070 0.00000 1.3054 0.9285 0.0000 1.6019 -41.8020 -43.4781 -40.2037 -4.0107 0.0000 0.0000 0.0259 -1.6501 1.6242 -4.0107 0.0000 0.0000 0.9340 -0.4798 0.0000 0.7847 -0.3896 0.0000 34.4190 24.8389 0.0000 0.0000 -67.1529 -125.2864 -1470.4223 2.2372 0.0000 1.0916 0.0000 0.0000 0.0000 -28.0717 -280.8556 -296.9265 0.0000 0.0000 -31.9318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0629 AuxInfo=1/0/N:3;6;9;12;1;15;18;2;4;5;7;8;10;11;13;14;16;17;19;20/rA:20nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.0006,.445,0;-.8876,.9749,0;.0008,-.3955,1.2278;.9146,-.9916,1.2293;-.8443,-1.0902,1.2632;.0008,-.3955,-1.2278;.9146,-.9916,-1.2293;-.8443,-1.0902,-1.2632;-.0279,.5014,2.4863;-.9435,1.0948,2.4866;.8156,1.1976,2.4459;-.0279,.5014,-2.4863;-.9435,1.0948,-2.4866;.8156,1.1976,-2.4459;-.0279,-.3403,3.7138;-.0343,.3004,4.5244;.8915,-.8096,3.765;-.0279,-.3403,-3.7138;-.0343,.3004,-4.5244;.8915,-.8096,-3.765; 13.7929630 0.7434218 0.7222779 functional with IExCor= 205 diagonalized for initial guess. = 1.69D-01 ExpMax= 9.91D+01 ExpMxC= 9.91D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 : IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 = 1.000000 1.000000 1.000000 1.000000 (A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A') Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 1 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 1 0.012259871 0.000000000 -0.020347000 -0.006774998 0.000000000 -0.003307530 -0.009555401 0.025767502 0.007057747 -0.001775944 0.003884086 0.000487479 -0.006426366 -0.004909339 -0.005755169 -0.009555401 -0.025767502 0.007057747 -0.001775944 -0.003884086 0.000487479 -0.006426366 0.004909339 -0.005755169 0.013396074 -0.035370723 -0.003814893 0.001987586 -0.003621064 0.000045150 0.006698975 0.006412240 0.005820344 0.013396074 0.035370723 -0.003814893 0.001987586 0.003621064 0.000045150 0.006698975 -0.006412240 0.005820344 -0.016030569 -0.002405455 0.011025989 0.001192063 0.004452770 -0.009366467 0.007771145 -0.004108009 0.006327085 -0.016030569 0.002405455 0.011025989 0.001192063 -0.004452770 -0.009366467 0.007771145 0.004108009 0.006327085 0.035370723 0.010685347 8 -318.394642096 0.0000 PT125.100S 2010-05-15T08:46:18.000 1-A'. -15.31412 -15.31366 -15.31366 -11.07203 -11.07203 -11.06909 -11.06894 -1.15340 -1.12234 -1.10722 -0.94493 -0.87158 -0.78196 -0.77554 -0.63191 -0.60763 -0.60124 -0.58295 -0.54623 -0.52890 -0.50309 -0.49772 -0.48832 -0.45710 -0.44557 -0.41327 -0.32881 -0.32748 -0.30706 0.53066 0.58921 0.59630 0.62627 0.63445 0.64029 0.65522 0.67798 0.69633 0.70071 0.71546 0.72085 0.74335 0.74758 0.76643 0.76880 0.77290 0.80068 0.80886 1-A'. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N H C H H C H H C H H C H H N H H N H H -0.325540 0.142308 -0.018888 0.056802 0.054511 -0.018888 0.056802 0.054511 -0.020065 0.057775 0.051755 -0.020065 0.057775 0.051755 -0.380905 0.146194 0.144438 -0.380905 0.146194 0.144438 0.00000 27.786 -5.978 29.874 0.000 0.000 43.120 24.835 -4.797 25.360 0.000 0.000 26.956 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3624 1.2389 0.0000 1.8415 -41.6894 -44.0052 -40.0024 -3.5392 0.0000 0.0000 0.2096 -2.1062 1.8966 -3.5392 0.0000 0.0000 1.1373 0.1831 0.0000 0.5751 -0.3344 0.0000 36.9624 31.2434 0.0000 0.0000 -67.5502 -125.2967 -1533.2401 2.0717 0.0000 2.8496 0.0000 0.0000 0.0000 -28.4766 -286.9440 -312.3265 0.0000 0.0000 -30.2883 (A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A') (A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A') (A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') GINC-CL056 CPYE 2010-05-15T00:00:00.000 1 NHEt2NH2NH2_Cs_3 0 1 H1N1=1.03418544 C1N=1.4879348 H1AC=1.09100412 H1BC=1.09460459 C3C=1.54563562 H3AC=1.09108632 H3BC=1.09445727 N2C=1.48837531 H2NAN=1.03327954 H2NBN=1.03348629 C1NH=106.83145899 H1ACN=108.05602757 H1BCN=112.6427435 C3CN=110.1280696 H3ACC=109.35643004 H3BCC=108.95077061 N2CC=110.07944592 H2NANC=107.23508966 H2NBNC=107.31788657 C1NHX=120.44374747 H1ACNH=177.95507431 H1BCNH=59.42316189 C3CNH=-62.64857322 H3ACCN=61.611566 H3BCCN=-55.62755326 N2CCN=179.98759549 H2NANCC=179.23981521 H2NBNCC=67.58704307 Version=AM64L-G03RevD.02 State=1-A' HF=-318.3946421 RMSD=5.014e-09 RMSF=5.708e-06 Thermal=0. Dipole=0.6932198,0.,-0.2105926 PG=CS [SG(H1N1),X(C4H12N2)] 1 H1N1 1 1. 2 90. 1 C1N 2 C1NH 3 C1NHX 0 4 H1AC 1 H1ACN 2 H1ACNH 0 4 H1BC 1 H1BCN 2 H1BCNH 0 1 C1N 2 C1NH 3 -C1NHX 0 7 H1AC 1 H1ACN 2 -H1ACNH 0 7 H1BC 1 H1BCN 2 -H1BCNH 0 4 C3C 1 C3CN 2 C3CNH 0 10 H3AC 4 H3ACC 1 H3ACCN 0 10 H3BC 4 H3BCC 1 H3BCCN 0 7 C3C 1 C3CN 2 -C3CNH 0 13 H3AC 7 H3ACC 1 -H3ACCN 0 13 H3BC 7 H3BCC 1 -H3BCCN 0 10 N2C 4 N2CC 1 N2CCN 0 16 H2NAN 10 H2NANC 4 H2NANCC 0 16 H2NBN 10 H2NBNC 4 H2NBNCC 0 13 N2C 7 N2CC 1 -N2CCN 0 19 H2NAN 13 H2NANC 7 -H2NANCC 0 19 H2NBN 13 H2NBNC 7 -H2NBNCC 0 Gaussian 03 28 CS[SG(HN),X(C4H12N2)] 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 90.0629 AuxInfo=1/0/N:3;6;9;12;1;15;18;2;4;5;7;8;10;11;13;14;16;17;19;20/rA:20nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:;0,0,1.0342;-.7216,-1.2278,-.4308;-.7654,-1.2293,-1.521;-1.7512,-1.2632,-.061;-.7216,1.2278,-.4308;-.7654,1.2293,-1.521;-1.7512,1.2632,-.061;.0339,-2.4863,.0533;.0744,-2.4866,1.1437;1.0639,-2.4459,-.3143;.0339,2.4863,.0533;.0744,2.4866,1.1437;1.0639,2.4459,-.3143;-.689,-3.7138,-.3779;-.1421,-4.5244,-.0441;-.621,-3.765,-1.4079;-.689,3.7138,-.3779;-.1421,4.5244,-.0441;-.621,3.765,-1.4079; 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 NHEt2NH2NH2_Cs_3 Z-Matrix taken from the checkpoint file: NHEt2NH2NH2_Cs_3.chk Charge = 0 Multiplicity = 1 N H,1,H1N1 X,1,1.,2,90. C,1,C1N,2,C1NH,3,C1NHX,0 H,4,H1AC,1,H1ACN,2,H1ACNH,0 H,4,H1BC,1,H1BCN,2,H1BCNH,0 C,1,C1N,2,C1NH,3,-C1NHX,0 H,7,H1AC,1,H1ACN,2,-H1ACNH,0 H,7,H1BC,1,H1BCN,2,-H1BCNH,0 C,4,C3C,1,C3CN,2,C3CNH,0 H,10,H3AC,4,H3ACC,1,H3ACCN,0 H,10,H3BC,4,H3BCC,1,H3BCCN,0 C,7,C3C,1,C3CN,2,-C3CNH,0 H,13,H3AC,7,H3ACC,1,-H3ACCN,0 H,13,H3BC,7,H3BCC,1,-H3BCCN,0 N,10,N2C,4,N2CC,1,N2CCN,0 H,16,H2NAN,10,H2NANC,4,H2NANCC,0 H,16,H2NBN,10,H2NBNC,4,H2NBNCC,0 N,13,N2C,7,N2CC,1,-N2CCN,0 H,19,H2NAN,13,H2NANC,7,-H2NANCC,0 H,19,H2NBN,13,H2NBNC,7,-H2NBNCC,0 Variables: H1N1=1.03418544 C1N=1.4879348 H1AC=1.09100412 H1BC=1.09460459 C3C=1.54563562 H3AC=1.09108632 H3BC=1.09445727 N2C=1.48837531 H2NAN=1.03327954 H2NBN=1.03348629 C1NH=106.83145899 H1ACN=108.05602757 H1BCN=112.6427435 C3CN=110.1280696 H3ACC=109.35643004 H3BCC=108.95077061 N2CC=110.07944592 H2NANC=107.23508966 H2NBNC=107.31788657 C1NHX=120.44374747 H1ACNH=177.95507431 H1BCNH=59.42316189 C3CNH=-62.64857322 H3ACCN=61.611566 H3BCCN=-55.62755326 N2CCN=179.98759549 H2NANCC=179.23981521 H2NBNCC=67.58704307 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) 0.01250 0.01572 0.02017 0.27733 0.33363 0.34897 0.37053 0.42468 0.44079 0.50680 0.57844 0.71171 0.77196 0.85969 0.90925 0.92010 0.93217 0.94150 0.96083 1.01514 1.02932 1.06363 1.09963 1.13953 1.16969 1.18149 1.20154 1.51293 Angle between quadratic step and forces= 73.50 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.000269 0.000113 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.249452e-09 Optimization completed. -- Stationary point found. 1 0.000000 1.034185 0.000000 1.487935 2.043192 0.000000 2.100129 2.937005 1.091004 0.000000 2.160129 2.421120 1.094605 1.761959 0.000000 1.487935 2.043192 2.455670 2.688500 2.720658 0.000000 2.100129 2.937005 2.688500 2.458694 3.052206 1.091004 0.000000 2.160129 2.421120 2.720658 3.052206 2.526326 1.094605 1.761959 0.000000 2.487118 2.673004 1.545636 2.167336 2.166981 3.821011 4.113821 4.154310 0.000000 2.738054 2.490164 2.167341 3.063734 2.506201 4.112191 4.649113 4.341104 1.091086 0.000000 2.685778 2.988833 2.164616 2.506522 3.064040 4.086373 4.279057 4.663353 1.094457 1.762577 0.000000 2.487118 2.673004 3.821011 4.113821 4.154310 1.545636 2.167336 2.166981 4.972630 5.091246 5.052072 0.000000 2.738054 2.490164 4.112191 4.649113 4.341104 2.167341 3.063734 2.506201 5.091246 4.973286 5.237889 1.091086 0.000000 2.685778 2.988833 4.086373 4.279057 4.663353 2.164616 2.506522 3.064040 5.052072 5.237889 4.891896 1.094457 1.762577 0.000000 3.796030 4.032501 2.486739 2.735852 2.689683 4.942022 5.074156 5.098913 1.488375 2.098560 2.164316 6.256991 6.429891 6.404629 0.000000 4.526852 4.653296 3.369397 3.664305 3.636681 5.794285 5.972888 6.007137 2.047992 2.368583 2.418146 7.013606 7.114248 7.079074 1.033280 0.000000 4.067322 4.530418 2.720667 2.542295 3.057928 5.088545 4.997729 5.326746 2.049177 2.937397 2.403058 6.453152 6.788025 6.527695 1.033486 1.632770 0.000000 3.796030 4.032501 4.942022 5.074156 5.098913 2.486739 2.735852 2.689683 6.256991 6.429891 6.404629 1.488375 2.098560 2.164316 7.427593 8.263085 7.549707 0.000000 4.526852 4.653296 5.794285 5.972888 6.007137 3.369397 3.664305 3.636681 7.013606 7.114248 7.079074 2.047992 2.368583 2.418146 8.263085 9.048814 8.414497 1.033280 0.000000 4.067322 4.530418 5.088545 4.997729 5.326746 2.720667 2.542295 3.057928 6.453152 6.788025 6.527695 2.049177 2.937397 2.403058 7.549707 8.414497 7.530028 1.033486 1.632770 0.000000 C4H13N3 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0629 AuxInfo=1/0/N:3;6;9;12;1;15;18;2;4;5;7;8;10;11;13;14;16;17;19;20/rA:20nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.0006,.445,0;-.8876,.9749,0;.0008,-.3955,1.2278;.9146,-.9916,1.2293;-.8443,-1.0902,1.2632;.0008,-.3955,-1.2278;.9146,-.9916,-1.2293;-.8443,-1.0902,-1.2632;-.0279,.5014,2.4863;-.9435,1.0948,2.4866;.8156,1.1976,2.4459;-.0279,.5014,-2.4863;-.9435,1.0948,-2.4866;.8156,1.1976,-2.4459;-.0279,-.3403,3.7138;-.0343,.3004,4.5244;.8915,-.8096,3.765;-.0279,-.3403,-3.7138;-.0343,.3004,-4.5244;.8915,-.8096,-3.765; 13.7929630 0.7434218 0.7222779 (A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A') 1 -318.394642096 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT36.900S 2010-05-15T08:47:07.000 -15.31412 -15.31366 -15.31366 -11.07203 -11.07203 -11.06909 -11.06894 -1.15340 -1.12234 -1.10722 -0.94493 -0.87158 -0.78196 -0.77554 -0.63191 -0.60763 -0.60124 -0.58295 -0.54623 -0.52890 -0.50309 -0.49772 -0.48832 -0.45710 -0.44557 -0.41327 -0.32881 -0.32748 -0.30706 0.53066 0.58921 0.59630 0.62627 0.63445 0.64029 0.65522 0.67798 0.69633 0.70071 0.71546 0.72085 0.74335 0.74758 0.76643 0.76880 0.77290 0.80068 0.80886 1-A'. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N H C H H C H H C H H C H H N H H N H H -0.325540 0.142308 -0.018888 0.056802 0.054511 -0.018888 0.056802 0.054511 -0.020065 0.057775 0.051755 -0.020065 0.057775 0.051755 -0.380905 0.146194 0.144438 -0.380905 0.146194 0.144438 0.00000 28.638 -5.563 29.780 0.000 0.000 45.352 25.621 -4.093 25.323 0.000 0.000 27.966 -2.8386 -1.3107 -1.0129 -0.0005 0.0008 0.0045 61.0486 85.2256 116.3190 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 A'|A"|A'|A"|A'|A"|A'|A"|A'|A'|A"|A"|A'|A'|A"|A'|A"|A'|A'|A"|A'|A"|A'|A"|A"|A'|A"|A'|A"|A'|A"|A'|A"|A'|A"|A"|A'|A"|A'|A"|A'|A'|A"|A'|A"|A'|A"|A'|A"|A"|A'|A'|A"|A' 61.0485 85.2256 116.3190 141.9437 161.2076 275.4839 290.7851 307.0082 355.1389 493.8742 564.6092 916.4837 918.8127 980.7143 1079.3434 1091.5467 1130.2972 1181.2802 1256.4355 1259.2821 1286.4524 1293.3842 1340.2922 1345.4851 1350.5827 1482.5472 1500.6329 1518.7016 1536.5205 1547.8083 1592.6924 1629.9005 1723.2889 1747.6760 1792.1144 1825.3144 1828.7055 1840.5209 1842.3620 2019.9303 2020.3571 3573.1210 3573.4481 3575.9648 3576.1924 3690.0847 3690.2396 3701.8491 3701.9939 3899.0112 3899.0387 3966.1842 4083.4632 4083.4962 3.4375 1.8775 3.8131 2.2038 2.3729 1.6059 1.1384 1.6822 4.3494 3.1447 4.3196 1.1038 1.0966 1.2323 1.2092 1.2931 2.2055 2.0654 2.0705 1.8146 2.3248 1.6893 1.7070 2.4667 1.2496 1.5416 1.3053 1.3101 1.1334 1.0986 1.3005 1.3297 1.5110 1.7474 1.4534 1.1049 1.1156 1.1051 1.0977 1.0984 1.0986 1.0689 1.0692 1.0635 1.0636 1.1110 1.1117 1.1088 1.1095 1.0540 1.0540 1.0766 1.0921 1.0921 0.0075 0.0080 0.0304 0.0262 0.0363 0.0718 0.0567 0.0934 0.3232 0.4519 0.8113 0.5462 0.5455 0.6983 0.8300 0.9077 1.6602 1.6981 1.9257 1.6954 2.2668 1.6650 1.8067 2.6311 1.3430 1.9963 1.7319 1.7803 1.5766 1.5507 1.9437 2.0813 2.6439 3.1446 2.7502 2.1689 2.1980 2.2056 2.1952 2.6404 2.6421 8.0403 8.0443 8.0123 8.0144 8.9131 8.9193 8.9522 8.9588 9.4409 9.4410 9.9784 10.7296 10.7296 0.0262 0.0419 0.2412 7.4678 20.6480 2.8301 58.0858 37.7567 5.5629 1.8704 3.7722 3.3858 39.9606 12.2017 34.7445 115.6695 3.1545 1.5684 1.4384 17.4379 1.2365 1.6392 12.3749 3.9069 2.4179 14.7885 31.2045 30.6167 6.7980 0.8761 26.6914 3.4427 9.2680 0.6329 5.1240 1.0975 0.1436 4.4298 0.3106 0.0827 10.5906 0.9677 0.1844 24.6092 3.1690 0.0597 0.0004 20.3321 0.0005 3.8403 6.2553 4.1772 2.6307 6.7848 0.0129 0.0312 0.0088 0.0183 0.0130 0.4108 4.2041 1.7304 3.9930 0.2431 0.8178 0.0729 0.6078 6.3604 5.8402 2.4996 0.7180 6.5242 7.2622 5.3174 8.2504 14.3265 11.2377 10.3593 1.7931 8.8651 1.5933 4.5475 34.3614 2.0428 14.0460 4.6198 0.9615 3.1903 6.2897 0.3427 45.1144 0.3329 0.7502 17.9653 6.2486 116.6724 1.0945 7.9296 0.2235 105.4981 0.3448 1.2118 0.4410 7.1164 115.2728 32.3365 27.8697 52.4995 0.7472 0.7500 0.7434 0.7500 0.6920 0.7500 0.6964 0.7500 0.3099 0.2468 0.7500 0.7500 0.4589 0.4624 0.7500 0.7285 0.7500 0.2291 0.2033 0.7500 0.2052 0.7500 0.1288 0.7500 0.7500 0.5436 0.7500 0.5234 0.7500 0.6881 0.7500 0.7428 0.7500 0.6755 0.7500 0.7500 0.7263 0.7500 0.6958 0.7500 0.5890 0.1850 0.7500 0.2151 0.7500 0.7185 0.7500 0.6494 0.7500 0.7500 0.0922 0.2574 0.7500 0.7075 0.8553 0.8571 0.8528 0.8571 0.8180 0.8571 0.8210 0.8571 0.4732 0.3959 0.8571 0.8571 0.6291 0.6324 0.8571 0.8429 0.8571 0.3728 0.3379 0.8571 0.3405 0.8571 0.2281 0.8571 0.8571 0.7043 0.8571 0.6872 0.8571 0.8153 0.8571 0.8524 0.8571 0.8063 0.8571 0.8571 0.8415 0.8571 0.8206 0.8571 0.7414 0.3122 0.8571 0.3541 0.8571 0.8362 0.8571 0.7874 0.8571 0.8571 0.1688 0.4094 0.8571 0.8287 0.18 0.02 0.00 0.17 -0.01 0.00 0.18 0.01 0.00 0.24 0.10 0.07 0.25 -0.08 -0.07 0.18 0.01 0.00 0.24 0.10 -0.07 0.25 -0.08 0.07 -0.02 0.00 0.00 -0.03 -0.01 -0.14 -0.03 0.01 0.15 -0.02 0.00 0.00 -0.03 -0.01 0.14 -0.03 0.01 -0.15 -0.22 -0.01 -0.01 -0.36 -0.02 0.00 -0.23 -0.01 0.14 -0.22 -0.01 0.01 -0.36 -0.02 0.00 -0.23 -0.01 -0.14 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.07 -0.09 -0.05 -0.08 0.10 0.05 0.01 0.00 0.00 0.07 0.09 -0.05 0.08 -0.10 0.05 0.16 0.01 0.00 0.31 0.24 -0.04 0.34 -0.20 0.04 -0.16 -0.01 0.00 -0.31 -0.24 -0.04 -0.34 0.20 0.04 -0.10 0.01 0.00 0.05 0.01 0.00 -0.23 -0.24 0.03 0.10 -0.01 0.00 -0.05 -0.01 0.00 0.23 0.24 0.03 0.00 0.22 0.00 -0.02 0.19 0.00 -0.01 0.16 -0.04 -0.01 0.16 -0.09 0.00 0.15 -0.10 -0.01 0.16 0.04 -0.01 0.16 0.09 0.00 0.15 0.10 -0.01 -0.01 0.08 -0.02 -0.02 0.18 -0.02 0.01 0.18 -0.01 -0.01 -0.08 -0.02 -0.02 -0.18 -0.02 0.01 -0.18 0.02 -0.23 -0.07 0.04 -0.38 0.05 0.02 -0.24 -0.18 0.02 -0.23 0.07 0.04 -0.38 -0.05 0.02 -0.24 0.18 0.00 0.00 0.00 0.00 0.00 0.15 0.22 0.00 0.00 0.35 0.20 -0.02 0.37 -0.18 0.02 -0.22 0.00 0.00 -0.35 -0.20 -0.02 -0.37 0.18 0.02 0.03 0.00 0.00 -0.01 -0.06 -0.11 -0.01 0.06 0.10 -0.03 0.00 0.00 0.01 0.06 -0.11 0.01 -0.06 0.10 -0.07 0.00 -0.01 -0.23 -0.01 -0.01 -0.04 0.07 0.12 0.07 0.00 -0.01 0.23 0.01 -0.01 0.04 -0.07 0.12 0.26 0.00 0.00 0.44 0.31 0.00 -0.06 -0.01 0.00 -0.15 -0.15 0.14 -0.17 0.12 -0.14 -0.06 -0.01 0.00 -0.15 -0.15 -0.14 -0.17 0.12 0.14 -0.12 -0.01 0.00 -0.20 -0.13 0.04 -0.22 0.10 -0.05 -0.12 -0.01 0.00 -0.20 -0.13 -0.04 -0.22 0.10 0.05 0.06 0.00 0.00 -0.05 0.00 0.00 0.15 0.17 -0.02 0.06 0.00 0.00 -0.05 0.00 0.00 0.15 0.17 0.02 0.00 0.00 -0.03 0.00 0.00 -0.06 0.03 0.10 0.03 0.06 0.15 0.08 0.07 0.05 0.06 -0.03 -0.10 0.03 -0.06 -0.15 0.08 -0.07 -0.05 0.06 -0.04 0.09 0.04 -0.06 0.05 0.07 -0.06 0.12 0.10 0.04 -0.09 0.04 0.06 -0.05 0.07 0.06 -0.12 0.10 -0.01 -0.04 -0.05 0.37 -0.14 0.03 -0.14 -0.32 -0.33 0.01 0.04 -0.05 -0.37 0.14 0.03 0.14 0.32 -0.33 -0.02 0.02 0.00 -0.03 0.01 0.00 -0.02 0.01 0.00 -0.05 -0.03 -0.03 -0.05 0.05 0.02 -0.02 0.01 0.00 -0.05 -0.03 0.03 -0.05 0.05 -0.02 0.04 -0.01 0.03 0.07 0.02 0.05 0.07 -0.04 0.04 0.04 -0.01 -0.03 0.07 0.02 -0.05 0.07 -0.04 -0.04 0.01 -0.03 0.03 -0.48 -0.03 0.02 0.18 0.33 0.31 0.01 -0.03 -0.03 -0.48 -0.03 -0.02 0.18 0.33 -0.31 0.00 0.00 0.04 0.00 0.00 0.11 0.03 -0.10 -0.02 0.07 -0.04 -0.03 0.07 -0.15 -0.07 -0.03 0.10 -0.02 -0.07 0.04 -0.03 -0.07 0.15 -0.07 -0.04 -0.07 -0.04 -0.05 -0.09 -0.10 -0.06 -0.04 -0.10 0.04 0.07 -0.04 0.05 0.09 -0.10 0.06 0.04 -0.10 -0.02 0.08 0.06 0.48 0.19 -0.03 -0.18 -0.27 -0.15 0.02 -0.08 0.06 -0.48 -0.19 -0.03 0.18 0.27 -0.15 0.02 0.01 0.00 0.02 0.02 0.00 0.01 0.03 0.09 0.02 0.04 0.09 0.03 0.01 0.05 0.01 0.03 -0.09 0.02 0.04 -0.09 0.03 0.01 -0.05 -0.03 -0.04 0.21 -0.04 -0.06 0.23 -0.05 -0.02 0.24 -0.03 -0.04 -0.21 -0.04 -0.06 -0.23 -0.05 -0.02 -0.24 -0.01 0.01 0.29 0.31 0.10 0.22 -0.10 -0.20 0.16 -0.01 0.01 -0.29 0.31 0.10 -0.22 -0.10 -0.20 -0.16 0.00 0.22 0.00 -0.10 0.08 0.00 0.00 -0.01 -0.16 0.01 0.00 -0.31 0.00 -0.03 -0.34 0.00 -0.01 0.16 0.01 0.00 0.31 0.00 -0.03 0.34 0.00 -0.17 -0.08 0.01 -0.15 -0.12 0.00 -0.17 -0.14 0.00 -0.17 0.08 0.01 -0.15 0.12 0.00 -0.17 0.14 0.00 0.05 0.07 0.10 0.26 -0.09 -0.03 0.00 0.14 0.00 0.05 -0.07 0.10 0.26 0.09 -0.03 0.00 -0.14 0.00 0.00 0.28 0.00 0.00 0.41 0.00 -0.14 0.15 -0.01 -0.14 0.21 -0.03 -0.11 0.21 0.00 0.14 0.15 0.01 0.14 0.21 0.03 0.11 0.21 0.01 0.07 -0.08 0.00 0.06 -0.15 0.02 0.05 -0.17 -0.01 -0.07 -0.08 0.00 -0.06 -0.15 -0.02 -0.05 -0.17 0.00 0.01 -0.20 -0.12 -0.15 -0.08 0.02 0.05 -0.23 0.00 -0.01 -0.20 0.12 0.15 -0.08 -0.02 -0.05 -0.23 0.00 0.00 0.01 0.00 0.00 -0.08 -0.05 0.00 0.00 0.14 0.29 0.10 0.17 -0.27 -0.09 0.05 0.00 0.00 -0.14 -0.29 0.10 -0.17 0.27 -0.09 -0.04 0.00 0.00 0.15 0.30 0.09 0.18 -0.28 -0.09 0.04 0.00 0.00 -0.15 -0.30 0.09 -0.18 0.28 -0.09 0.01 -0.01 0.00 0.03 0.02 -0.01 0.08 0.11 -0.06 -0.01 0.01 0.00 -0.03 -0.02 -0.01 -0.08 -0.11 -0.06 0.00 -0.04 0.00 0.25 0.37 0.00 -0.04 0.01 -0.01 0.15 0.29 0.05 0.18 -0.26 -0.06 -0.04 0.01 0.01 0.15 0.29 -0.05 0.18 -0.26 0.06 -0.04 -0.01 0.00 0.13 0.24 0.08 0.15 -0.24 -0.07 -0.04 -0.01 0.00 0.13 0.24 -0.08 0.15 -0.24 0.07 0.00 -0.01 0.01 0.03 0.03 -0.02 0.06 0.10 -0.04 0.00 -0.01 -0.01 0.03 0.03 0.02 0.06 0.10 0.04 -0.06 -0.08 0.00 0.38 0.61 0.00 0.00 0.03 -0.03 0.01 0.05 -0.20 0.03 0.00 0.16 0.00 0.03 0.03 0.01 0.05 0.20 0.03 0.00 -0.16 0.05 -0.02 -0.01 -0.10 -0.24 -0.02 -0.13 0.20 0.03 0.05 -0.02 0.01 -0.10 -0.24 0.02 -0.13 0.20 -0.03 0.00 0.01 0.00 -0.05 0.01 -0.01 -0.09 -0.14 0.11 0.00 0.01 0.00 -0.05 0.01 0.01 -0.09 -0.14 -0.11 0.00 0.00 -0.01 0.00 0.00 -0.11 -0.05 -0.02 -0.01 0.07 0.15 -0.03 0.08 -0.18 -0.04 0.05 0.02 -0.01 -0.07 -0.15 -0.03 -0.08 0.18 -0.04 0.03 0.00 0.02 -0.04 -0.10 0.18 -0.06 0.11 -0.18 -0.03 0.00 0.02 0.04 0.10 0.18 0.06 -0.11 -0.18 0.03 0.05 -0.02 -0.25 -0.20 0.15 -0.21 -0.36 0.17 -0.03 -0.05 -0.02 0.25 0.20 0.15 0.21 0.36 0.17 -0.03 -0.05 0.00 0.06 0.07 0.00 0.04 0.04 -0.01 -0.06 -0.10 -0.06 -0.06 0.17 0.11 0.04 0.04 0.01 -0.06 -0.10 0.06 -0.06 0.17 -0.11 -0.01 0.00 -0.03 0.02 0.04 -0.18 0.03 -0.04 0.22 -0.01 0.00 0.03 0.02 0.04 0.18 0.03 -0.04 -0.22 -0.04 -0.06 0.03 0.27 0.24 -0.17 0.21 0.35 -0.14 -0.04 -0.06 -0.03 0.27 0.24 0.17 0.21 0.35 0.14 0.00 0.00 0.05 0.00 0.00 -0.13 -0.04 0.14 0.08 0.03 0.25 0.07 0.05 0.05 0.17 0.04 -0.14 0.08 -0.03 -0.25 0.07 -0.05 -0.05 0.17 0.03 -0.14 -0.04 -0.03 -0.25 0.09 -0.05 -0.05 -0.06 -0.03 0.14 -0.04 0.03 0.25 0.09 0.05 0.05 -0.06 -0.01 0.01 -0.06 0.04 0.34 -0.32 -0.04 -0.05 0.17 0.01 -0.01 -0.06 -0.04 -0.34 -0.32 0.04 0.05 0.17 0.02 0.05 0.00 -0.05 -0.03 0.00 -0.02 0.06 0.14 0.02 0.13 0.30 0.02 0.02 0.23 -0.02 0.06 -0.14 0.02 0.13 -0.30 0.02 0.02 -0.23 0.02 -0.12 -0.01 -0.01 -0.18 0.16 -0.02 -0.10 -0.04 0.02 -0.12 0.01 -0.01 -0.18 -0.16 -0.02 -0.10 0.04 0.00 0.02 -0.08 0.03 0.31 -0.31 -0.04 -0.03 0.13 0.00 0.02 0.08 0.03 0.31 0.31 -0.04 -0.03 -0.13 -0.02 0.18 0.00 0.11 0.43 0.00 0.00 -0.12 0.11 0.02 -0.09 -0.14 0.03 -0.15 0.27 0.00 -0.12 -0.11 0.02 -0.09 0.14 0.03 -0.15 -0.27 0.01 0.00 0.03 0.00 -0.02 -0.31 0.01 -0.02 0.06 0.01 0.00 -0.03 0.00 -0.02 0.31 0.01 -0.02 -0.06 -0.01 0.02 -0.01 0.02 -0.15 0.13 0.07 0.16 -0.24 -0.01 0.02 0.01 0.02 -0.15 -0.13 0.07 0.16 0.24 0.00 0.00 -0.02 0.00 0.00 0.28 0.08 0.03 0.00 -0.07 -0.20 0.24 -0.09 0.22 -0.31 -0.08 -0.03 0.00 0.07 0.20 0.24 0.09 -0.22 -0.31 -0.06 -0.08 0.07 0.07 0.12 0.19 0.08 -0.26 0.09 0.06 0.08 0.07 -0.07 -0.12 0.19 -0.08 0.26 0.09 0.03 0.08 -0.07 -0.13 -0.03 -0.01 -0.08 -0.09 -0.05 -0.03 -0.08 -0.07 0.13 0.03 -0.01 0.08 0.09 -0.05 -0.02 -0.04 0.00 0.04 0.04 0.00 0.03 -0.02 -0.06 -0.03 -0.13 -0.20 -0.02 0.03 -0.17 0.03 -0.02 0.06 -0.03 -0.13 0.20 -0.02 0.03 0.17 -0.03 -0.06 0.16 0.04 0.04 0.26 0.05 -0.13 0.45 -0.03 -0.06 -0.16 0.04 0.04 -0.26 0.05 -0.13 -0.45 0.01 0.10 -0.11 -0.03 0.05 -0.09 -0.01 0.10 -0.19 0.01 0.10 0.11 -0.03 0.05 0.09 -0.01 0.10 0.19 0.00 0.00 0.01 0.00 0.00 -0.15 -0.04 -0.06 -0.03 0.03 0.03 -0.31 0.05 -0.18 0.06 0.04 0.06 -0.03 -0.03 -0.03 -0.31 -0.05 0.18 0.06 0.03 -0.01 0.12 -0.02 -0.08 0.22 -0.02 0.07 0.39 -0.03 0.01 0.12 0.02 0.08 0.22 0.02 -0.07 0.39 -0.02 0.04 -0.08 0.08 0.15 -0.16 0.05 0.17 -0.13 0.02 -0.04 -0.08 -0.08 -0.15 -0.16 -0.05 -0.17 -0.13 0.05 0.05 0.00 -0.06 -0.10 0.00 -0.07 -0.08 -0.03 0.06 0.10 -0.09 0.07 -0.26 -0.04 -0.07 -0.08 0.03 0.06 0.10 0.09 0.07 -0.26 0.04 0.07 0.08 0.03 -0.06 -0.12 0.33 -0.08 0.28 0.05 0.07 0.08 -0.03 -0.06 -0.12 -0.33 -0.08 0.28 -0.05 -0.05 -0.04 -0.01 0.17 0.24 -0.21 0.06 0.13 0.08 -0.05 -0.04 0.01 0.17 0.24 0.21 0.06 0.13 -0.08 0.00 0.00 0.26 0.00 0.00 0.37 -0.01 0.11 -0.11 0.00 0.13 -0.46 -0.02 0.11 -0.34 0.01 -0.11 -0.11 0.00 -0.13 -0.46 0.02 -0.11 -0.34 -0.01 0.01 -0.01 0.01 0.04 -0.05 0.00 0.02 0.00 0.01 -0.01 -0.01 -0.01 -0.04 -0.05 0.00 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.06 0.07 0.00 0.00 -0.02 0.00 0.00 0.02 0.02 0.06 0.07 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.28 0.00 -0.03 -0.04 0.00 -0.04 0.25 -0.01 -0.02 -0.19 0.00 0.03 -0.04 0.00 0.04 0.25 0.01 0.02 -0.19 0.02 0.07 -0.02 -0.02 0.00 0.42 -0.04 0.15 -0.08 -0.02 -0.07 -0.02 0.02 0.00 0.42 0.04 -0.15 -0.08 -0.02 -0.05 0.00 0.10 0.23 -0.20 0.00 -0.02 0.21 0.02 0.05 0.00 -0.10 -0.23 -0.20 0.00 0.02 0.21 0.10 -0.05 0.00 -0.12 -0.40 0.00 -0.10 0.06 -0.01 0.04 0.30 -0.20 0.06 -0.13 0.14 -0.10 0.06 0.01 0.04 0.30 0.20 0.06 -0.13 -0.14 0.04 -0.04 0.01 -0.01 -0.13 -0.34 -0.01 0.03 0.21 0.04 -0.04 -0.01 -0.01 -0.13 0.34 -0.01 0.03 -0.21 0.00 0.03 0.00 -0.02 -0.11 0.10 0.02 0.05 -0.14 0.00 0.03 0.00 -0.02 -0.11 -0.10 0.02 0.05 0.14 0.00 0.00 0.02 0.00 0.00 0.11 0.01 -0.01 -0.05 0.00 -0.03 -0.08 -0.01 0.03 0.46 -0.01 0.01 -0.05 0.00 0.03 -0.08 0.01 -0.03 0.46 -0.07 0.02 -0.05 0.03 0.19 0.09 0.04 -0.10 0.31 0.07 -0.02 -0.05 -0.03 -0.19 0.09 -0.04 0.10 0.31 0.05 0.00 0.01 -0.08 0.07 -0.07 -0.08 -0.21 0.21 -0.05 0.00 0.01 0.08 -0.07 -0.07 0.08 0.21 0.21 -0.04 -0.03 0.00 0.03 0.07 0.00 0.00 0.03 0.03 -0.01 0.02 0.18 0.00 0.01 -0.43 0.00 0.03 -0.03 -0.01 0.02 -0.18 0.00 0.01 0.43 0.07 -0.03 0.05 -0.03 -0.20 -0.08 -0.03 0.08 -0.30 0.07 -0.03 -0.05 -0.03 -0.20 0.08 -0.03 0.08 0.30 -0.04 0.01 0.00 0.07 -0.09 0.09 0.08 0.21 -0.22 -0.04 0.01 0.00 0.07 -0.09 -0.09 0.08 0.21 0.22 0.00 0.00 0.01 0.00 0.00 0.12 -0.05 0.00 -0.03 0.02 0.12 0.37 0.02 -0.10 -0.17 0.05 0.00 -0.03 -0.02 -0.12 0.37 -0.02 0.10 -0.17 0.03 0.00 -0.02 -0.01 -0.07 -0.30 -0.01 0.08 0.44 -0.03 0.00 -0.02 0.01 0.07 -0.30 0.01 -0.08 0.44 0.02 0.01 0.00 -0.02 -0.02 0.02 -0.02 -0.05 0.03 -0.02 -0.01 0.00 0.02 0.02 0.02 0.02 0.05 0.03 -0.04 0.02 0.00 0.03 0.12 0.00 -0.02 -0.02 -0.01 0.01 0.02 0.39 0.00 -0.07 -0.24 -0.02 -0.02 0.01 0.01 0.02 -0.39 0.00 -0.07 0.24 0.02 0.01 -0.02 0.00 -0.02 -0.25 0.00 0.07 0.42 0.02 0.01 0.02 0.00 -0.02 0.25 0.00 0.07 -0.42 0.03 0.00 0.00 -0.02 0.03 -0.04 -0.03 -0.10 0.11 0.03 0.00 0.00 -0.02 0.03 0.04 -0.03 -0.10 -0.11 0.00 0.00 -0.01 0.00 0.00 -0.35 0.02 -0.02 0.08 0.00 -0.06 -0.24 -0.01 -0.01 -0.36 -0.02 0.02 0.08 0.00 0.06 -0.24 0.01 0.01 -0.36 -0.03 0.04 0.01 0.00 0.11 -0.22 0.02 -0.01 0.09 0.03 -0.04 0.01 0.00 -0.11 -0.22 -0.02 0.01 0.09 0.03 -0.03 -0.01 -0.02 0.19 -0.19 -0.06 -0.18 0.25 -0.03 0.03 -0.01 0.02 -0.19 -0.19 0.06 0.18 0.25 0.00 -0.02 0.00 0.01 -0.02 0.00 0.00 0.01 0.09 -0.02 -0.01 -0.37 0.01 -0.03 -0.32 0.00 0.01 -0.09 -0.02 -0.01 0.37 0.01 -0.03 0.32 -0.03 0.03 0.05 0.00 0.08 -0.30 0.01 -0.02 -0.09 -0.03 0.03 -0.05 0.00 0.08 0.30 0.01 -0.02 0.09 0.03 -0.03 -0.02 -0.01 0.19 -0.20 -0.04 -0.14 0.21 0.03 -0.03 0.02 -0.01 0.19 0.20 -0.04 -0.14 -0.21 0.00 0.00 -0.03 0.00 0.00 0.43 -0.02 0.01 -0.05 -0.03 0.00 0.05 0.05 -0.07 0.19 0.02 -0.01 -0.05 0.03 0.00 0.05 -0.05 0.07 0.19 -0.01 0.01 0.13 0.01 0.05 -0.41 -0.02 0.00 -0.31 0.01 -0.01 0.13 -0.01 -0.05 -0.41 0.02 0.00 -0.31 0.01 -0.02 -0.03 0.01 0.16 -0.17 -0.02 -0.06 0.12 -0.01 0.02 -0.03 -0.01 -0.16 -0.17 0.02 0.06 0.12 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.12 -0.02 -0.04 0.28 0.03 -0.03 0.30 0.00 -0.01 0.12 -0.02 -0.04 -0.28 0.03 -0.03 -0.30 -0.01 0.01 0.14 0.03 0.07 -0.36 -0.04 0.02 -0.32 -0.01 0.01 -0.14 0.03 0.07 0.36 -0.04 0.02 0.32 0.01 -0.02 -0.03 0.02 0.14 -0.15 -0.01 -0.04 0.09 0.01 -0.02 0.03 0.02 0.14 0.15 -0.01 -0.04 -0.09 0.00 0.00 -0.12 0.00 0.00 0.83 -0.04 0.01 0.09 -0.03 0.04 -0.30 0.05 -0.11 -0.09 0.04 -0.01 0.09 0.03 -0.04 -0.30 -0.05 0.11 -0.09 0.00 0.00 -0.04 -0.02 -0.03 0.06 0.01 -0.01 0.11 0.00 0.00 -0.04 0.02 0.03 0.06 -0.01 0.01 0.11 0.00 0.00 0.01 -0.01 -0.03 0.03 0.00 0.00 -0.02 0.00 0.00 0.01 0.01 0.03 0.03 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 -0.04 -0.01 0.21 0.28 -0.01 -0.24 0.25 0.01 0.00 0.04 -0.01 -0.21 -0.28 -0.01 0.24 -0.25 0.01 0.00 0.05 0.01 -0.21 -0.28 -0.02 0.24 -0.26 -0.01 0.00 -0.05 0.01 0.21 0.28 -0.02 -0.24 0.26 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.04 0.01 -0.17 -0.23 -0.01 0.20 -0.21 -0.01 0.00 0.04 -0.01 -0.17 -0.23 0.01 0.20 -0.21 0.01 0.01 -0.05 -0.01 0.24 0.32 0.01 -0.28 0.30 0.01 0.01 -0.05 0.01 0.24 0.32 -0.01 -0.28 0.30 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.05 -0.01 -0.21 -0.29 0.03 0.24 -0.25 0.01 0.00 -0.05 -0.01 0.21 0.29 0.03 -0.24 0.25 0.01 0.00 0.05 -0.01 -0.21 -0.28 0.01 0.24 -0.26 0.01 0.00 -0.05 -0.01 0.21 0.28 0.01 -0.24 0.26 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.03 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.01 0.02 0.00 0.00 -0.05 0.01 0.24 0.32 -0.02 -0.28 0.30 -0.03 0.00 -0.05 -0.01 0.24 0.32 0.02 -0.28 0.30 0.03 0.00 -0.04 0.01 0.17 0.23 -0.01 -0.20 0.21 -0.01 0.00 -0.04 -0.01 0.17 0.23 0.01 -0.20 0.21 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.04 -0.02 -0.02 -0.01 0.02 0.01 0.01 0.00 -0.02 -0.04 -0.02 0.02 0.01 0.02 -0.02 0.02 -0.05 0.38 -0.25 0.18 0.04 0.16 0.47 0.02 -0.02 -0.05 -0.38 0.25 0.18 -0.04 -0.16 0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.04 0.02 0.02 0.01 -0.02 0.01 0.01 0.00 -0.02 -0.04 -0.02 0.02 0.01 0.02 0.02 -0.02 0.05 -0.38 0.25 -0.18 -0.04 -0.16 -0.47 0.02 -0.02 -0.05 -0.38 0.25 0.18 -0.04 -0.16 0.47 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.00 -0.29 0.18 0.00 0.38 0.31 -0.02 -0.01 -0.04 0.00 -0.29 0.18 0.00 0.38 0.31 0.02 0.00 0.03 0.00 0.18 -0.11 0.00 -0.24 -0.19 0.01 0.00 0.03 0.00 0.18 -0.11 0.00 -0.24 -0.19 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 -0.27 0.17 0.00 0.34 0.27 -0.01 0.01 0.04 0.00 0.27 -0.17 0.00 -0.34 -0.27 -0.01 0.01 0.03 0.00 0.22 -0.14 0.00 -0.29 -0.23 0.02 -0.01 -0.03 0.00 -0.22 0.14 0.00 0.29 0.23 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.19 0.12 0.00 0.23 0.19 -0.01 0.00 -0.03 0.00 -0.19 0.12 0.00 0.23 0.19 0.01 -0.01 -0.04 0.00 -0.30 0.19 0.00 0.37 0.30 -0.02 -0.01 -0.04 0.00 -0.30 0.19 0.00 0.37 0.30 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.23 0.15 0.00 0.28 0.23 -0.01 0.00 0.03 0.00 0.23 -0.15 0.00 -0.28 -0.23 -0.01 -0.01 -0.04 0.00 -0.27 0.17 0.00 0.34 0.27 -0.01 0.01 0.04 0.00 0.27 -0.17 0.00 -0.34 -0.27 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.05 0.00 0.00 0.37 -0.24 0.00 0.23 0.19 -0.01 -0.05 0.00 0.00 0.37 -0.24 0.00 0.23 0.19 0.01 0.05 0.00 0.00 -0.32 0.20 0.00 -0.21 -0.17 0.01 0.05 0.00 0.00 -0.32 0.20 0.00 -0.21 -0.17 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 0.00 0.36 -0.23 0.00 0.23 0.19 -0.01 0.05 0.00 0.00 -0.36 0.23 0.00 -0.23 -0.19 -0.01 0.05 0.00 0.00 -0.33 0.21 0.00 -0.21 -0.17 0.01 -0.05 0.00 0.00 0.33 -0.21 0.00 0.21 0.17 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.04 0.00 0.00 0.31 -0.20 0.00 0.21 0.17 -0.01 -0.04 0.00 0.00 0.31 -0.20 0.00 0.21 0.17 0.01 -0.05 0.00 0.00 0.36 -0.23 0.00 0.24 0.20 -0.01 -0.05 0.00 0.00 0.36 -0.23 0.00 0.24 0.20 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 0.00 0.32 -0.21 0.00 0.22 0.18 0.00 0.05 0.00 0.00 -0.32 0.21 0.00 -0.22 -0.18 0.00 -0.05 0.00 0.00 0.35 -0.23 0.00 0.24 0.19 -0.01 0.05 0.00 0.00 -0.35 0.23 0.00 -0.24 -0.19 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.01 0.00 -0.03 0.00 -0.03 -0.03 0.30 0.39 0.43 -0.25 0.02 0.03 0.00 -0.03 0.03 -0.30 0.39 -0.43 0.25 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.01 0.00 0.03 0.00 0.03 0.03 -0.30 -0.39 -0.43 0.25 -0.02 0.03 0.00 -0.03 0.03 -0.30 0.39 -0.43 0.25 0.02 -0.06 0.04 0.00 0.85 -0.53 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 -0.04 -0.03 0.00 0.31 0.39 -0.44 0.22 -0.02 -0.03 0.04 -0.03 0.00 -0.31 0.39 0.44 -0.22 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 0.04 0.03 0.00 -0.31 -0.39 0.44 -0.22 0.02 -0.03 0.04 -0.03 0.00 -0.31 0.39 0.44 -0.22 -0.02 7 1 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 1 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 1 14.00307 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 14.00307 1.00783 1.00783 14.00307 1.00783 1.00783 103.11095 130.84507 2427.61413 2498.67973 0.0 -0.12718 0.99188 0.0 0.99188 0.12718 1.0 0.0 0.0 asymmetric 1 0.66196 0.03568 0.03466 13.79296 0.74342 0.72228 572689.4 87.84 122.62 167.36 204.23 231.94 396.36 418.37 441.72 510.97 710.57 812.35 1318.61 1321.96 1411.03 1552.93 1570.49 1626.24 1699.60 1807.73 1811.82 1850.92 1860.89 1928.38 1935.85 1943.18 2133.05 2159.07 2185.07 2210.71 2226.95 2291.53 2345.06 2479.43 2514.51 2578.45 2626.22 2631.10 2648.10 2650.74 2906.23 2906.84 5140.92 5141.39 5145.01 5145.34 5309.20 5309.43 5326.13 5326.34 5609.80 5609.84 5706.45 5875.19 5875.23 0.218126 0.226930 0.227875 0.184041 -318.176516 -318.167712 -318.166767 -318.210602 142.401 28.731 92.257 0.000 0.000 0.000 0.889 2.981 39.809 0.889 2.981 28.164 140.624 22.770 24.283 1 0.597 1.973 4.423 2 0.601 1.959 3.767 3 0.608 1.936 3.161 4 0.615 1.911 2.778 5 0.622 1.890 2.536 6 0.677 1.719 1.562 7 0.687 1.691 1.469 8 0.697 1.660 1.378 9 0.731 1.565 1.143 10 0.850 1.264 0.674 11 0.920 1.108 0.515 0.222537e-84 -84.652597 -194.919808 0.476579e+16 15.678135 36.100240 0.169559e-97 -97.770679 -225.125309 1 0.338219e+01 0.529197 1.218522 2 0.241443e+01 0.382815 0.881465 3 0.175835e+01 0.245105 0.564374 4 0.143175e+01 0.155868 0.358900 5 0.125360e+01 0.098160 0.226022 6 0.699558e+00 -0.155176 -0.357307 7 0.657363e+00 -0.182195 -0.419519 8 0.616987e+00 -0.209724 -0.482908 9 0.517773e+00 -0.285861 -0.658219 10 0.334588e+00 -0.475489 -1.094854 11 0.274037e+00 -0.562190 -1.294491 0.363122e+03 2.560052 5.894739 1 0.391894e+01 0.593169 1.365822 2 0.296566e+01 0.472122 1.087100 3 0.232805e+01 0.366993 0.845033 4 0.201655e+01 0.304609 0.701388 5 0.184964e+01 0.267087 0.614989 6 0.135987e+01 0.133498 0.307391 7 0.132591e+01 0.122514 0.282098 8 0.129415e+01 0.111984 0.257853 9 0.121978e+01 0.086283 0.198673 10 0.110162e+01 0.042033 0.096784 11 0.107017e+01 0.029454 0.067820 0.100000e+01 0.000000 0.000000 0.411540e+08 7.614412 17.532832 0.318912e+06 5.503670 12.672669 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3624 1.2389 0.0000 1.8415 -41.6894 -44.0052 -40.0024 -3.5392 0.0000 0.0000 0.2096 -2.1062 1.8966 -3.5392 0.0000 0.0000 1.1373 0.1831 0.0000 0.5751 -0.3344 0.0000 36.9624 31.2434 0.0000 0.0000 -67.5502 -125.2967 -1533.2402 2.0717 0.0000 2.8496 0.0000 0.0000 0.0000 -28.4766 -286.9440 -312.3265 0.0000 0.0000 -30.2883 (A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A') (A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') GINC-CL056 CPYE 2010-05-15T00:00:00.000 1 NHEt2NH2NH2_Cs_3 0 1 H1N1=1.03418544 C1N=1.4879348 H1AC=1.09100412 H1BC=1.09460459 C3C=1.54563562 H3AC=1.09108632 H3BC=1.09445727 N2C=1.48837531 H2NAN=1.03327954 H2NBN=1.03348629 C1NH=106.83145899 H1ACN=108.05602757 H1BCN=112.6427435 C3CN=110.1280696 H3ACC=109.35643004 H3BCC=108.95077061 N2CC=110.07944592 H2NANC=107.23508966 H2NBNC=107.31788657 C1NHX=120.44374747 H1ACNH=177.95507431 H1BCNH=59.42316189 C3CNH=-62.64857322 H3ACCN=61.611566 H3BCCN=-55.62755326 N2CCN=179.98759549 H2NANCC=179.23981521 H2NBNCC=67.58704307 Version=AM64L-G03RevD.02 State=1-A' HF=-318.3946421 RMSD=6.494e-10 RMSF=5.708e-06 ZeroPoint=0.2181259 Thermal=0.2269304 Dipole=0.6932198,0.,-0.2105926 DipoleDeriv=-0.5306079,0.,0.0431499,0.,-0.4212906,0.,-0.0023146,0.,-0.1148154,0.2212534,0.,0.0794715,0.,0.0155567,0.,-0.0114993,0.,-0.074153,0.2149334,0.0087991,-0.0602402,0.0108301,0.3787611,0.0517233,-0.0117303,0.1734505,0.1403783,0.0092114,-0.007813,-0.0092837,0.0044688,-0.0330285,0.0093986,-0.0060104,-0.0048671,-0.0479631,-0.0741055,-0.0376136,0.0059348,0.0425903,-0.1050794,-0.0301666,0.023454,-0.0203459,-0.002861,0.2149334,-0.008799,-0.0602402,-0.0108301,0.3787611,-0.0517233,-0.0117303,-0.1734505,0.1403783,0.0092114,0.007813,-0.0092837,-0.0044688,-0.0330285,-0.0093986,-0.0060104,0.0048671,-0.0479632,-0.0741055,0.0376136,0.0059348,-0.0425903,-0.1050794,0.0301666,0.023454,0.0203458,-0.002861,0.207001,-0.1070645,-0.0567928,0.0176642,0.3815307,0.0643964,-0.0048918,0.0643234,0.1496141,0.0098387,-0.005011,-0.0146502,0.0031751,-0.0345063,-0.0052591,-0.0051994,-0.0096486,-0.0471414,-0.0839838,-0.0317041,0.0056275,0.0278804,-0.1025028,-0.0335634,0.0227158,-0.0104195,-0.0067461,0.207001,0.1070644,-0.0567928,-0.0176642,0.3815307,-0.0643964,-0.0048918,-0.0643234,0.1496141,0.0098387,0.005011,-0.0146502,-0.0031751,-0.0345063,0.0052591,-0.0051994,0.0096486,-0.0471414,-0.0839838,0.0317041,0.0056275,-0.0278804,-0.1025027,0.0335634,0.0227158,0.0104195,-0.0067461,-0.4402461,-0.0706323,0.0528425,-0.1276899,-0.3245658,-0.012225,0.0276798,0.033746,-0.1472105,0.0949385,0.1681483,-0.1026279,0.0868593,-0.0251206,0.0028409,-0.0575073,-0.0820952,0.1254125,0.2170897,0.0172223,0.1178794,-0.0110862,0.0673784,-0.0142232,0.0183965,-0.0119169,-0.0689985,-0.440246,0.0706323,0.0528425,0.1276899,-0.3245658,0.012225,0.0276798,-0.033746,-0.1472105,0.0949384,-0.1681482,-0.1026279,-0.0868593,-0.0251206,-0.0028409,-0.0575073,0.0820952,0.1254125,0.2170896,-0.0172223,0.1178794,0.0110862,0.0673784,0.0142232,0.0183965,0.0119169,-0.0689985 Polar=24.5851852,0.,45.3518401,3.1452332,0.,33.8330887 PolarDeriv=1.9474265,0.,7.9318207,0.6034179,0.0000005,0.7312771,-0.0000002,3.6218878,0.0000004,0.,1.535232,-0.0000001,0.1998147,-0.0000004,1.2179041,0.3459319,-0.0000003,-3.6429265,0.7312845,-0.0000001,-0.8737768,1.6053926,0.,-0.2522332,0.,0.0622415,-0.0000002,0.,2.0722959,0.0000001,0.3192728,0.,0.8604757,1.1838898,0.,5.645099,2.1301469,0.7158632,-6.2129164,-0.9829348,-0.4233335,-0.1515371,0.3077254,-2.5159987,-2.1147216,0.0389284,-1.9604307,-0.4161675,-1.2373893,0.206294,-2.8444377,0.3343676,0.1206426,2.7923206,-0.6462626,-0.1774088,0.7566642,-1.843975,0.0036011,-0.1006825,-0.0146216,0.2436821,0.1350981,0.0598989,-2.1327879,-0.0263542,0.061331,-0.0260444,-0.0339873,-0.4424795,-0.1685626,-5.1346153,-5.3807618,-0.6454047,0.0245208,0.7400543,0.0102551,-0.0503858,-0.0532729,-2.2381662,-0.5963327,-0.0617864,0.9270626,0.0394376,0.5447673,-0.0417583,0.5263638,-1.9489774,-0.2113295,0.6165532,2.1301468,-0.7158631,-6.2129157,-0.9829346,0.423333,-0.1515371,-0.3077253,-2.5159982,2.1147211,-0.0389284,-1.96043,0.4161675,-1.2373892,-0.2062936,-2.8444371,0.3343677,-0.1206425,2.792321,-0.6462624,0.1774087,0.7566639,-1.8439751,-0.003601,-0.1006825,0.0146216,0.243682,-0.1350984,-0.0598989,-2.1327883,0.0263544,0.0613309,0.0260443,-0.0339876,-0.4424795,0.1685624,-5.1346156,-5.3807619,0.6454048,0.0245206,0.7400543,-0.0102549,-0.0503858,0.053273,-2.2381665,0.5963335,0.0617864,0.9270627,-0.0394377,0.5447673,0.0417583,0.5263638,-1.9489776,0.2113298,0.6165531,-2.194041,-0.4110015,5.3168443,1.0422538,0.4596258,0.2262357,-0.3723134,2.4895897,0.2892676,0.0025835,1.9708451,0.4814505,1.2375223,-0.2443909,2.6145319,-0.2923952,0.0535938,-2.9378297,0.665919,-0.0285921,-0.6748002,1.9578835,-0.0897675,0.1249099,0.0174115,-0.2495507,-0.3572614,-0.0850703,2.1964489,-0.1858187,-0.0647584,-0.0008575,0.0173764,0.4498772,-0.3186413,5.5348434,5.7276856,0.0989744,-0.1575742,-0.7202581,0.0855982,0.0356739,-0.0846218,2.2865155,0.2300916,0.1351802,-0.8913379,-0.0639249,-0.5599297,0.080404,-0.4767355,2.0435849,0.0144358,-0.5825559,-2.1940414,0.4110017,5.3168439,1.0422536,-0.4596258,0.2262355,0.3723132,2.4895891,-0.2892676,-0.0025838,1.9708445,-0.4814505,1.2375221,0.244391,2.6145318,-0.2923952,-0.0535939,-2.93783,0.6659192,0.0285921,-0.6748002,1.9578836,0.0897675,0.1249099,-0.0174115,-0.2495505,0.3572613,0.0850704,2.1964489,0.1858185,-0.0647584,0.0008575,0.0173765,0.4498773,0.3186416,5.5348438,5.7276857,-0.0989742,-0.1575741,-0.7202581,-0.0855981,0.035674,0.0846219,2.2865155,-0.2300912,-0.13518,-0.8913378,0.0639249,-0.5599295,-0.0804042,-0.4767359,2.0435849,-0.0144356,-0.5825559,-2.7486432,-0.7198454,-5.5697738,-0.4492636,-0.3446135,-1.3245027,0.083001,-3.2387439,-1.0562767,0.0596357,-1.1427863,0.2829678,-0.1447471,0.1469049,-0.8363726,-0.8497978,0.4125882,3.5083812,1.5317674,-2.2625973,2.3081881,0.8976594,-0.2640346,0.4054437,0.0019098,1.3059233,-7.1936857,-0.0438806,1.3344304,-0.3428056,0.0585165,0.068755,0.7529261,0.7204348,-2.1475303,0.9468514,-0.4251659,-0.4318167,0.6798254,-1.7458249,0.018442,0.595323,-0.0524151,0.0746841,-0.9610046,-0.1216597,-2.1052083,-0.4435261,-0.1548563,-0.2262433,-0.7588557,-0.7795255,-1.3948794,-5.745035,-2.7486432,0.7198452,-5.5697734,-0.4492637,0.3446136,-1.3245027,-0.0830011,-3.2387438,1.0562762,-0.0596358,-1.1427863,-0.2829678,-0.1447471,-0.1469051,-0.836372,-0.8497978,-0.4125885,3.5083811,1.5317671,2.2625974,2.3081881,0.8976593,0.2640345,0.4054436,-0.0019098,1.3059233,7.1936861,0.0438806,1.3344305,0.3428056,0.0585165,-0.068755,0.7529263,0.7204347,2.1475304,0.9468511,-0.4251654,0.4318166,0.6798253,-1.7458247,-0.018442,0.5953231,0.0524152,0.0746842,0.9610046,0.1216597,-2.1052081,0.4435261,-0.1548564,0.2262435,-0.7588563,-0.7795254,1.3948793,-5.7450348 HyperPolar=2.2841147,-0.0000017,6.7323716,0.0000327,1.105764,-0.0000003,5.0414126,0.6907593,-0.0000003,-6.886371 PG=CS [SG(H1N1),X(C4H12N2)] NImag=0 1 H1N1 1 1. 2 90. 1 C1N 2 C1NH 3 C1NHX 0 4 H1AC 1 H1ACN 2 H1ACNH 0 4 H1BC 1 H1BCN 2 H1BCNH 0 1 C1N 2 C1NH 3 -C1NHX 0 7 H1AC 1 H1ACN 2 -H1ACNH 0 7 H1BC 1 H1BCN 2 -H1BCNH 0 4 C3C 1 C3CN 2 C3CNH 0 10 H3AC 4 H3ACC 1 H3ACCN 0 10 H3BC 4 H3BCC 1 H3BCCN 0 7 C3C 1 C3CN 2 -C3CNH 0 13 H3AC 7 H3ACC 1 -H3ACCN 0 13 H3BC 7 H3BCC 1 -H3BCCN 0 10 N2C 4 N2CC 1 N2CCN 0 16 H2NAN 10 H2NANC 4 H2NANCC 0 16 H2NBN 10 H2NBNC 4 H2NBNCC 0 13 N2C 7 N2CC 1 -N2CCN 0 19 H2NAN 13 H2NANC 7 -H2NANCC 0 19 H2NBN 13 H2NBNC 7 -H2NBNCC 0 Gaussian 03 15-May-2010 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RHF 3-21G FOpt #N hf/3-21gFOpt=(CalcFC,z-matrix) Freq geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0629 AuxInfo=1/0/N:3;6;9;12;1;15;18;2;4;5;7;8;10;11;13;14;16;17;19;20/rA:20nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.0006,.445,0;-.8876,.9749,0;.0008,-.3955,1.2278;.9146,-.9916,1.2293;-.8443,-1.0902,1.2632;.0008,-.3955,-1.2278;.9146,-.9916,-1.2293;-.8443,-1.0902,-1.2632;-.0279,.5014,2.4863;-.9435,1.0948,2.4866;.8156,1.1976,2.4459;-.0279,.5014,-2.4863;-.9435,1.0948,-2.4866;.8156,1.1976,-2.4459;-.0279,-.3403,3.7138;-.0343,.3004,4.5244;.8915,-.8096,3.765;-.0279,-.3403,-3.7138;-.0343,.3004,-4.5244;.8915,-.8096,-3.765; mem=1Gb rwf=/globalscratch/cpye/ NoSave chk=NHEt2NH2NH2_Cs_3 #N hf/3-21g FOpt=(CalcFC,z-matrix) Freq geom=allcheck guess=read 1/10=4,18=40,29=7,38=1/1,3 2/14=103,29=3,40=1/2 3/5=5,11=9,16=1,25=1,30=1/1,2,3 4/5=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=1,7=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 3/5=5,11=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 38 100 Berny optimization. local minimum Step number 8 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01170 0.01667 0.02313 0.13105 0.27925 0.29251 0.32208 0.36354 0.37527 0.40977 0.41649 0.48744 0.56341 0.61470 0.67291 0.68221 0.69583 0.73126 0.79184 0.81347 0.83483 0.86408 0.91026 0.94074 0.96605 1.04945 1.05762 1.33977 -1.12356355e-07 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000041 0.001024 0.000393 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.561514e-08 Optimization completed. -- Stationary point found. 1 13.7929630 0.7434218 0.7222779 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0629 AuxInfo=1/0/N:3;6;9;12;1;15;18;2;4;5;7;8;10;11;13;14;16;17;19;20/rA:20nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.1511,.364,0;-.8634,1.0758,0;-.1682,-.4127,1.2458;.6247,-1.1502,1.1878;-1.1005,-.9453,1.4203;-.1682,-.4127,-1.2458;.6247,-1.1502,-1.1878;-1.1005,-.9453,-1.4203;.0975,.511,2.4372;-.7046,1.2368,2.5074;1.0205,1.0543,2.251;.0975,.511,-2.4372;-.7046,1.2368,-2.5074;1.0205,1.0543,-2.251;.0975,-.2812,3.6778;-.0287,.2624,4.5114;.8909,-.8916,3.7619;.0975,-.2812,-3.6778;-.0287,.2624,-4.5114;.8909,-.8916,-3.7619; 13.5506420 0.7564022 0.7376810 -15.46616 -15.46130 -15.46128 -11.19132 -11.19128 -11.18951 -11.18914 -1.20408 -1.17112 -1.15796 -0.98937 -0.91523 -0.81844 -0.81262 -0.66817 -0.64623 -0.64577 -0.62847 -0.58594 -0.57088 -0.54882 -0.53766 -0.52591 -0.49026 -0.48163 -0.45955 -0.38297 -0.38073 -0.36338 0.25289 0.26080 0.26209 0.28588 0.32055 0.33078 0.33214 0.35939 0.35990 0.36385 0.38198 0.39236 0.39482 0.41387 0.43135 0.45364 0.45710 0.50086 0.53522 0.94557 0.94777 0.95371 0.97155 0.99032 1.01978 1.04567 1.05234 1.06643 1.11014 1.17380 1.22554 1.25816 1.27967 1.28150 1.29121 1.29855 1.30104 1.35049 1.36090 1.38768 1.40615 1.42597 1.43336 1.45795 1.56471 1.60037 1.62885 1.64108 1.67035 1.67546 1.73145 1.88916 1.89413 1.95507 2.13228 2.34621 2.39155 2.87686 2.93098 3.14341 1-A'. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N H C H H C H H C H H C H H N H H N H H -0.700518 0.283246 -0.188778 0.204995 0.202151 -0.188778 0.204995 0.202151 -0.228309 0.207835 0.195677 -0.228309 0.207835 0.195677 -0.743232 0.281703 0.276594 -0.743232 0.281703 0.276594 0.00000 1.6383 1.4944 0.0000 2.2175 -44.8700 -47.4728 -41.9403 -4.9631 0.0000 0.0000 -0.1090 -2.7117 2.8207 -4.9631 0.0000 0.0000 1.8156 0.7062 0.0000 0.8954 -0.2207 0.0000 44.7329 38.8402 0.0000 0.0000 -75.1355 -138.7835 -1597.7231 -0.2448 0.0000 0.4569 0.0000 0.0000 0.0000 -31.3731 -309.3715 -338.0312 0.0000 0.0000 -43.1780 (A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A") Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 1 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 1 -0.016373012 0.000000000 0.020824735 0.006538207 0.000000000 -0.017850440 0.002250020 -0.006283399 -0.002126851 0.001193259 -0.000005000 0.004896501 0.005024817 -0.001022058 -0.001145122 0.002250020 0.006283399 -0.002126851 0.001193259 0.000005000 0.004896501 0.005024817 0.001022058 -0.001145122 0.001775154 0.009477536 0.003940031 -0.001265983 0.000561807 -0.005388395 -0.005314195 0.002468152 0.001492949 0.001775154 -0.009477536 0.003940031 -0.001265983 -0.000561807 -0.005388395 -0.005314195 -0.002468152 0.001492949 0.026132481 -0.013245100 -0.017420386 -0.016254722 0.010110525 -0.001396774 -0.008623429 0.000506174 0.015660898 0.026132481 0.013245100 -0.017420386 -0.016254722 -0.010110525 -0.001396774 -0.008623429 -0.000506174 0.015660898 0.026132481 0.009415825 8 -320.559401083 0.0000 PT209.900S 2010-05-15T08:52:00.000 -15.44890 -15.44204 -15.44202 -11.18283 -11.18279 -11.17844 -11.17810 -1.19946 -1.16415 -1.15019 -0.99078 -0.91596 -0.81573 -0.81233 -0.66931 -0.66098 -0.65417 -0.62971 -0.58533 -0.57190 -0.55729 -0.53724 -0.52621 -0.48983 -0.48064 -0.46596 -0.36633 -0.36088 -0.34455 0.26901 0.27449 0.27450 0.29043 0.32520 0.33739 0.34223 0.36555 0.36769 0.37471 0.39602 0.40472 0.40608 0.43094 0.45705 0.46183 0.47179 0.51637 0.56115 0.93985 0.94735 0.95853 0.97896 1.00680 1.02686 1.06199 1.06302 1.06908 1.10049 1.16737 1.23489 1.26682 1.27841 1.29530 1.31447 1.31764 1.32307 1.37002 1.37587 1.39839 1.42570 1.43791 1.47371 1.48846 1.54481 1.56909 1.65807 1.67424 1.69059 1.69111 1.77583 1.91614 1.93521 2.02166 2.14282 2.36579 2.40282 2.82433 2.87201 3.11070 1-A'. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N H C H H C H H C H H C H H N H H N H H -0.751296 0.293755 -0.159013 0.201037 0.196408 -0.159013 0.201037 0.196408 -0.200530 0.202103 0.194244 -0.200530 0.202103 0.194244 -0.796668 0.297867 0.293322 -0.796668 0.297867 0.293322 0.00000 50.210 -5.568 52.284 0.000 0.000 74.921 46.288 -4.760 47.228 0.000 0.000 50.243 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2255 1.1373 0.0000 1.6719 -44.8453 -45.3723 -38.7409 -4.8688 0.0000 0.0000 -1.8591 -2.3862 4.2453 -4.8688 0.0000 0.0000 1.8708 0.4462 0.0000 1.0869 -0.6705 0.0000 33.1706 24.4721 0.0000 0.0000 -79.0394 -133.2107 -1446.9333 -3.5269 0.0000 -6.4694 0.0000 0.0000 0.0000 -30.9894 -300.5311 -313.5553 0.0000 0.0000 -44.9617 (A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') GINC-CL056 CPYE 2010-05-15T00:00:00.000 1 NHEt2NH2NH2_Cs_3 0 1 H1N1=1.00698292 C1N=1.46822223 H1AC=1.08439344 H1BC=1.08779588 C3C=1.530802 H3AC=1.08394529 H3BC=1.0871199 N2C=1.47191841 H2NAN=1.00321411 H2NBN=1.00455447 C1NH=111.45200173 H1ACN=107.8125049 H1BCN=113.89425786 C3CN=109.82510185 H3ACC=109.02253741 H3BCC=108.39994626 N2CC=109.33908849 H2NANC=114.12024401 H2NBNC=113.42911442 C1NHX=114.26182411 H1ACNH=180.64216254 H1BCNH=61.32478767 C3CNH=-60.75280048 H3ACCN=63.18431725 H3BCCN=-53.84171363 N2CCN=180.81813418 H2NANCC=198.52444287 H2NBNCC=70.00546156 Version=AM64L-G03RevD.02 State=1-A' HF=-320.5594011 RMSD=3.191e-09 RMSF=1.794e-05 Thermal=0. Dipole=0.6573033,0.,-0.0247674 PG=CS [SG(H1N1),X(C4H12N2)] 1 H1N1 1 1. 2 90. 1 C1N 2 C1NH 3 C1NHX 0 4 H1AC 1 H1ACN 2 H1ACNH 0 4 H1BC 1 H1BCN 2 H1BCNH 0 1 C1N 2 C1NH 3 -C1NHX 0 7 H1AC 1 H1ACN 2 -H1ACNH 0 7 H1BC 1 H1BCN 2 -H1BCNH 0 4 C3C 1 C3CN 2 C3CNH 0 10 H3AC 4 H3ACC 1 H3ACCN 0 10 H3BC 4 H3BCC 1 H3BCCN 0 7 C3C 1 C3CN 2 -C3CNH 0 13 H3AC 7 H3ACC 1 -H3ACCN 0 13 H3BC 7 H3BCC 1 -H3BCCN 0 10 N2C 4 N2CC 1 N2CCN 0 16 H2NAN 10 H2NANC 4 H2NANCC 0 16 H2NBN 10 H2NBNC 4 H2NBNCC 0 13 N2C 7 N2CC 1 -N2CCN 0 19 H2NAN 13 H2NANC 7 -H2NANCC 0 19 H2NBN 13 H2NBNC 7 -H2NBNCC 0 Gaussian 03 28 CS[SG(HN),X(C4H12N2)] RHF 3-21G Freq #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0629 AuxInfo=1/0/N:3;6;9;12;1;15;18;2;4;5;7;8;10;11;13;14;16;17;19;20/rA:20nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:;0,0,1.007;-.5615,-1.2458,-.537;-.5227,-1.1878,-1.6191;-1.5973,-1.4203,-.2539;-.5615,1.2458,-.537;-.5227,1.1878,-1.6191;-1.5973,1.4203,-.2539;.2797,-2.4372,-.072;.2261,-2.5074,1.0084;1.3165,-2.251,-.3408;.2797,2.4372,-.072;.2261,2.5074,1.0084;1.3165,2.251,-.3408;-.2807,-3.6778,-.632;.0147,-4.5114,-.1584;-.1516,-3.7619,-1.6247;-.2807,3.6778,-.632;.0147,4.5114,-.1584;-.1516,3.7619,-1.6247; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3 2/14=103,40=1/2 3/5=5,11=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 NHEt2NH2NH2_Cs_3 Z-Matrix taken from the checkpoint file: NHEt2NH2NH2_Cs_3.chk Charge = 0 Multiplicity = 1 N H,1,H1N1 X,1,1.,2,90. C,1,C1N,2,C1NH,3,C1NHX,0 H,4,H1AC,1,H1ACN,2,H1ACNH,0 H,4,H1BC,1,H1BCN,2,H1BCNH,0 C,1,C1N,2,C1NH,3,-C1NHX,0 H,7,H1AC,1,H1ACN,2,-H1ACNH,0 H,7,H1BC,1,H1BCN,2,-H1BCNH,0 C,4,C3C,1,C3CN,2,C3CNH,0 H,10,H3AC,4,H3ACC,1,H3ACCN,0 H,10,H3BC,4,H3BCC,1,H3BCCN,0 C,7,C3C,1,C3CN,2,-C3CNH,0 H,13,H3AC,7,H3ACC,1,-H3ACCN,0 H,13,H3BC,7,H3BCC,1,-H3BCCN,0 N,10,N2C,4,N2CC,1,N2CCN,0 H,16,H2NAN,10,H2NANC,4,H2NANCC,0 H,16,H2NBN,10,H2NBNC,4,H2NBNCC,0 N,13,N2C,7,N2CC,1,-N2CCN,0 H,19,H2NAN,13,H2NANC,7,-H2NANCC,0 H,19,H2NBN,13,H2NBNC,7,-H2NBNCC,0 Variables: H1N1=1.00698292 C1N=1.46822223 H1AC=1.08439344 H1BC=1.08779588 C3C=1.530802 H3AC=1.08394529 H3BC=1.0871199 N2C=1.47191841 H2NAN=1.00321411 H2NBN=1.00455447 C1NH=111.45200173 H1ACN=107.8125049 H1BCN=113.89425786 C3CN=109.82510185 H3ACC=109.02253741 H3BCC=108.39994626 N2CC=109.33908849 H2NANC=114.12024401 H2NBNC=113.42911442 C1NHX=114.26182411 H1ACNH=180.64216254 H1BCNH=61.32478767 C3CNH=-60.75280048 H3ACCN=63.18431725 H3BCCN=-53.84171363 N2CCN=180.81813418 H2NANCC=198.52444287 H2NBNCC=70.00546156 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) 0.00965 0.01258 0.02169 0.11282 0.16955 0.30179 0.32219 0.35474 0.37712 0.38672 0.48240 0.51296 0.56990 0.63922 0.70348 0.71306 0.72511 0.75890 0.81617 0.87116 0.88022 0.95034 0.98536 0.98789 1.02626 1.05945 1.06738 1.29343 Angle between quadratic step and forces= 72.85 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000041 0.002421 0.000850 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.442178e-07 0.000000 1.006983 0.000000 1.468222 2.061822 0.000000 2.075009 2.929249 1.084393 0.000000 2.152396 2.481576 1.087796 1.752835 0.000000 1.468222 2.061822 2.491632 2.663684 2.874160 0.000000 2.075009 2.929249 2.663684 2.375673 3.133774 1.084393 0.000000 2.152396 2.481576 2.874160 3.133774 2.840505 1.087796 1.752835 0.000000 2.454292 2.680026 1.530802 2.144398 2.142519 3.806409 4.022263 4.293758 0.000000 2.712006 2.517577 2.144752 3.034061 2.469802 4.134611 4.595548 4.510488 1.083945 0.000000 2.629909 2.935450 2.139104 2.479291 3.031104 3.974069 4.103936 4.687824 1.087120 1.753556 0.000000 2.454292 2.680026 3.806409 4.022263 4.293758 1.530802 2.144398 2.142519 4.874474 5.061568 4.809051 0.000000 2.712006 2.517577 4.134611 4.595548 4.510488 2.144752 3.034061 2.469802 5.061568 5.014804 5.064768 1.083945 0.000000 2.629909 2.935450 3.974069 4.103936 4.687824 2.139104 2.479291 3.031104 4.809051 5.064768 4.502053 1.087120 1.753556 0.000000 3.742205 4.036201 2.449947 2.689364 2.640575 4.932493 4.970612 5.278827 1.471918 2.077814 2.161307 6.166102 6.419018 6.147046 0.000000 4.514199 4.659513 3.337553 3.669929 3.487483 5.798339 5.907924 6.147505 2.092811 2.328534 2.614819 6.954222 7.118257 6.889002 1.003214 0.000000 4.100519 4.593504 2.771589 2.600664 3.074420 5.140833 4.963613 5.551878 2.086029 2.940946 2.467010 6.405147 6.810240 6.321276 1.004554 1.655070 0.000000 3.742205 4.036201 4.932493 4.970612 5.278827 2.449947 2.689364 2.640575 6.166102 6.419018 6.147046 1.471918 2.077814 2.161307 7.355517 8.208149 7.506684 0.000000 4.514199 4.659513 5.798339 5.907924 6.147505 3.337553 3.669929 3.487483 6.954222 7.118257 6.889002 2.092811 2.328534 2.614819 8.208149 9.022788 8.403844 1.003214 0.000000 4.100519 4.593504 5.140833 4.963613 5.551878 2.771589 2.600664 3.074420 6.405147 6.810240 6.321276 2.086029 2.940946 2.467010 7.506684 8.403844 7.523765 1.004554 1.655070 0.000000 C4H13N3 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0629 AuxInfo=1/0/N:3;6;9;12;1;15;18;2;4;5;7;8;10;11;13;14;16;17;19;20/rA:20nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.1511,.364,0;-.8634,1.0758,0;-.1682,-.4127,1.2458;.6247,-1.1502,1.1878;-1.1005,-.9453,1.4203;-.1682,-.4127,-1.2458;.6247,-1.1502,-1.1878;-1.1005,-.9453,-1.4203;.0975,.511,2.4372;-.7046,1.2368,2.5074;1.0205,1.0543,2.251;.0975,.511,-2.4372;-.7046,1.2368,-2.5074;1.0205,1.0543,-2.251;.0975,-.2812,3.6778;-.0287,.2624,4.5114;.8909,-.8916,3.7619;.0975,-.2812,-3.6778;-.0287,.2624,-4.5114;.8909,-.8916,-3.7619; 13.5506420 0.7564022 0.7376810 (A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A') 1 -320.559401083 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT56.600S 2010-05-15T08:53:20.000 -15.44890 -15.44204 -15.44202 -11.18283 -11.18279 -11.17844 -11.17810 -1.19946 -1.16415 -1.15019 -0.99078 -0.91596 -0.81573 -0.81233 -0.66931 -0.66098 -0.65417 -0.62971 -0.58533 -0.57190 -0.55729 -0.53724 -0.52621 -0.48983 -0.48064 -0.46596 -0.36633 -0.36088 -0.34455 0.26901 0.27449 0.27450 0.29043 0.32520 0.33739 0.34223 0.36555 0.36769 0.37471 0.39602 0.40472 0.40608 0.43094 0.45705 0.46183 0.47179 0.51637 0.56115 0.93985 0.94735 0.95853 0.97896 1.00680 1.02686 1.06199 1.06302 1.06908 1.10049 1.16737 1.23489 1.26682 1.27841 1.29530 1.31447 1.31764 1.32307 1.37002 1.37587 1.39839 1.42570 1.43791 1.47371 1.48846 1.54481 1.56909 1.65807 1.67424 1.69059 1.69111 1.77583 1.91614 1.93521 2.02166 2.14282 2.36579 2.40282 2.82433 2.87201 3.11070 1-A'. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N H C H H C H H C H H C H H N H H N H H -0.751296 0.293755 -0.159013 0.201037 0.196408 -0.159013 0.201037 0.196408 -0.200530 0.202103 0.194244 -0.200530 0.202103 0.194244 -0.796668 0.297867 0.293322 -0.796668 0.297867 0.293322 0.00000 47.166 -4.941 51.464 0.000 0.000 71.307 42.559 -4.941 46.043 0.000 0.000 48.655 -5.1870 -2.2729 -1.5420 -0.0003 0.0000 0.0015 55.4209 88.0031 103.6086 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 A'|A"|A'|A"|A'|A"|A'|A"|A'|A'|A"|A"|A'|A'|A"|A'|A"|A'|A'|A"|A'|A"|A'|A"|A"|A'|A"|A'|A"|A'|A"|A'|A"|A'|A"|A"|A'|A"|A'|A"|A'|A"|A'|A"|A'|A"|A'|A"|A'|A'|A"|A'|A"|A' 55.4205 88.0031 103.6084 155.1444 195.6941 238.9939 245.4720 285.0162 339.6550 467.9533 556.6243 761.8658 764.0121 764.2650 881.9236 894.5021 1007.7261 1041.8427 1105.8875 1118.8131 1127.9275 1167.9424 1191.2848 1213.4769 1248.2165 1370.1552 1405.5128 1420.8781 1455.7380 1465.2338 1473.1143 1518.4361 1544.7975 1561.0468 1646.1730 1677.3944 1683.0155 1690.2718 1695.8177 1848.0934 1848.2280 3162.5765 3165.9948 3174.5885 3177.1545 3211.8339 3217.0853 3239.2316 3242.3338 3670.6720 3673.9734 3674.0473 3771.3367 3771.3414 3.7120 1.6693 3.4664 2.5531 2.1784 1.1148 1.1267 2.8890 4.5394 2.9995 4.0965 1.2817 1.2426 1.2863 1.1104 1.1456 2.3149 3.0390 1.8204 2.8012 3.0988 1.8720 1.9408 4.2495 1.1320 1.6698 1.2480 1.2375 1.1298 1.0810 1.2248 1.3080 1.3664 1.3926 1.2109 1.0686 1.0753 1.0955 1.0875 1.0913 1.0914 1.0673 1.0696 1.0646 1.0639 1.0902 1.0892 1.1016 1.1003 1.0735 1.0460 1.0465 1.0967 1.0967 0.0067 0.0076 0.0219 0.0362 0.0492 0.0375 0.0400 0.1383 0.3086 0.3870 0.7478 0.4383 0.4274 0.4427 0.5088 0.5400 1.3851 1.9435 1.3117 2.0659 2.3228 1.5045 1.6228 3.6868 1.0392 1.8469 1.4526 1.4720 1.4107 1.3673 1.5660 1.7769 1.9213 1.9994 1.9333 1.7715 1.7946 1.8440 1.8426 2.1961 2.1965 6.2897 6.3168 6.3215 6.3274 6.6260 6.6420 6.8100 6.8150 8.5223 8.3187 8.3229 9.1901 9.1900 0.6449 1.4657 0.8630 5.8361 24.6299 33.9131 53.1609 27.9038 3.1960 1.4637 8.1038 54.0643 20.8638 543.7312 0.0672 3.9182 0.0118 1.5907 0.5767 23.0300 1.9788 2.4888 4.4765 73.6154 21.6725 3.7507 21.3772 11.4244 3.5742 0.4019 5.9381 0.8905 2.1661 0.9085 24.9175 2.0879 0.0093 6.5766 0.7247 30.1152 23.8618 3.6863 1.6276 9.3705 214.9749 0.0002 0.0461 1.7514 166.8275 0.4423 0.0776 0.8640 0.2196 1.4280 0.0033 0.0251 0.0695 0.0465 0.1877 2.1593 6.0272 0.7787 7.2056 0.2033 2.1811 6.2889 10.5398 1.3564 0.0804 0.3495 1.1467 2.2207 7.9319 13.4441 18.3446 3.6071 16.1052 7.5899 2.4351 5.6534 0.6295 1.4083 34.7354 6.0518 13.0574 1.7257 4.1668 2.8748 4.8347 3.9603 49.8672 0.1367 5.1892 12.7691 6.8106 19.5678 300.8424 0.0551 6.7996 1.7957 228.2502 1.4823 1.7821 35.8217 3.1395 242.6844 64.1747 115.5243 0.1720 0.7500 0.7436 0.7500 0.7451 0.7500 0.7458 0.7500 0.2787 0.5071 0.7500 0.7500 0.2914 0.0957 0.7500 0.7110 0.7500 0.0948 0.2101 0.7500 0.3144 0.7500 0.1348 0.7500 0.7500 0.6883 0.7500 0.7321 0.7500 0.6503 0.7500 0.6042 0.7500 0.1548 0.7500 0.7500 0.7498 0.7500 0.7485 0.7500 0.5354 0.7500 0.2198 0.7500 0.3251 0.7500 0.4252 0.7500 0.5624 0.3697 0.7500 0.1221 0.7500 0.6339 0.2935 0.8571 0.8530 0.8571 0.8539 0.8571 0.8544 0.8571 0.4359 0.6730 0.8571 0.8571 0.4512 0.1746 0.8571 0.8311 0.8571 0.1732 0.3473 0.8571 0.4784 0.8571 0.2376 0.8571 0.8571 0.8153 0.8571 0.8453 0.8571 0.7881 0.8571 0.7532 0.8571 0.2682 0.8571 0.8571 0.8570 0.8571 0.8562 0.8571 0.6974 0.8571 0.3604 0.8571 0.4907 0.8571 0.5967 0.8571 0.7199 0.5398 0.8571 0.2176 0.8571 0.7759 0.25 0.02 0.00 0.28 0.06 0.00 0.16 0.00 -0.01 0.22 0.05 0.07 0.17 -0.05 -0.13 0.16 0.00 0.01 0.22 0.05 -0.07 0.17 -0.05 0.13 -0.05 0.00 0.04 -0.08 -0.03 -0.08 -0.04 0.04 0.19 -0.05 0.00 -0.04 -0.08 -0.03 0.08 -0.04 0.04 -0.19 -0.21 -0.01 0.03 -0.36 -0.03 0.02 -0.21 0.01 0.14 -0.21 -0.01 -0.03 -0.36 -0.03 -0.02 -0.21 0.01 -0.14 0.00 0.00 0.00 0.00 0.00 -0.04 -0.07 0.01 0.01 -0.19 -0.12 -0.02 -0.15 0.17 0.05 0.07 -0.01 0.01 0.19 0.12 -0.02 0.15 -0.17 0.05 0.14 -0.02 -0.01 0.31 0.17 -0.04 0.27 -0.24 -0.02 -0.14 0.02 -0.01 -0.31 -0.17 -0.04 -0.27 0.24 -0.02 -0.07 0.01 0.01 0.09 0.07 -0.01 -0.23 -0.20 0.02 0.07 -0.01 0.01 -0.09 -0.07 -0.01 0.23 0.20 0.02 0.04 0.19 0.00 0.04 0.20 0.00 -0.01 0.14 -0.03 -0.01 0.14 -0.05 -0.01 0.11 -0.12 -0.01 0.14 0.03 -0.01 0.14 0.05 -0.01 0.11 0.12 -0.07 0.00 0.08 -0.13 -0.08 0.22 -0.12 0.12 0.13 -0.07 0.00 -0.08 -0.13 -0.08 -0.22 -0.12 0.12 -0.13 0.06 -0.21 -0.06 0.03 -0.37 0.04 0.12 -0.14 -0.20 0.06 -0.21 0.06 0.03 -0.37 -0.04 0.12 -0.14 0.20 0.00 0.00 0.00 0.00 0.00 0.15 0.21 -0.05 -0.02 0.34 0.09 -0.09 0.31 -0.20 0.02 -0.21 0.05 -0.02 -0.34 -0.09 -0.09 -0.31 0.20 0.02 0.09 -0.02 -0.01 0.09 -0.01 -0.14 0.12 -0.03 0.10 -0.09 0.02 -0.01 -0.09 0.01 -0.14 -0.12 0.03 0.10 -0.10 0.02 0.02 -0.23 0.06 -0.02 -0.13 0.01 0.17 0.10 -0.02 0.02 0.23 -0.06 -0.02 0.13 -0.01 0.17 0.21 -0.06 0.00 0.48 0.21 0.00 -0.09 -0.03 0.01 -0.19 -0.16 0.15 -0.19 0.12 -0.10 -0.09 -0.03 -0.01 -0.19 -0.16 -0.15 -0.19 0.12 0.10 -0.10 0.00 0.00 -0.15 -0.07 0.04 -0.15 0.07 -0.08 -0.10 0.00 0.00 -0.15 -0.07 -0.04 -0.15 0.07 0.08 0.07 0.04 0.02 -0.07 0.03 0.00 0.22 0.23 0.04 0.07 0.04 -0.02 -0.07 0.03 0.00 0.22 0.23 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.02 0.01 0.09 0.07 0.02 0.07 -0.04 0.01 -0.04 -0.02 0.01 -0.09 -0.07 0.02 -0.07 0.04 0.01 -0.03 0.03 0.01 -0.06 -0.01 0.01 -0.05 0.07 0.03 0.03 -0.03 0.01 0.06 0.01 0.01 0.05 -0.07 0.03 -0.02 0.00 -0.01 0.48 0.04 0.04 -0.24 -0.32 -0.26 0.02 0.00 -0.01 -0.48 -0.04 0.04 0.24 0.32 -0.26 -0.05 0.02 0.00 -0.08 -0.01 0.00 -0.01 0.01 0.00 -0.04 -0.01 -0.03 -0.02 0.03 0.04 -0.01 0.01 0.00 -0.04 -0.01 0.03 -0.02 0.03 -0.04 0.05 -0.02 0.02 0.08 0.03 0.02 0.07 -0.06 0.03 0.05 -0.02 -0.02 0.08 0.03 -0.02 0.07 -0.06 -0.03 0.01 -0.02 0.02 -0.51 -0.10 -0.02 0.22 0.29 0.26 0.01 -0.02 -0.02 -0.51 -0.10 0.02 0.22 0.29 -0.26 0.00 0.00 -0.06 0.00 0.00 -0.15 0.04 0.18 0.04 0.03 0.16 0.09 0.05 0.19 0.11 -0.04 -0.18 0.04 -0.03 -0.16 0.09 -0.05 -0.19 0.11 0.05 0.14 0.06 0.07 0.15 0.15 0.08 0.12 0.19 -0.05 -0.14 0.06 -0.07 -0.15 0.15 -0.08 -0.12 0.19 -0.03 -0.11 -0.09 -0.31 -0.34 0.02 0.06 0.00 -0.07 0.03 0.11 -0.09 0.31 0.34 0.02 -0.06 0.00 -0.07 -0.04 0.00 0.00 -0.07 -0.02 0.00 -0.01 0.02 0.10 -0.01 0.02 0.08 -0.01 0.01 0.09 -0.01 0.02 -0.10 -0.01 0.02 -0.08 -0.01 0.01 -0.09 -0.01 -0.02 0.23 -0.01 -0.03 0.26 -0.02 0.00 0.24 -0.01 -0.02 -0.23 -0.01 -0.03 -0.26 -0.02 0.00 -0.24 0.03 0.00 0.29 0.27 0.11 0.26 -0.05 -0.11 0.21 0.03 0.00 -0.29 0.27 0.11 -0.26 -0.05 -0.11 -0.21 0.02 0.23 0.00 -0.18 0.04 0.00 -0.01 -0.02 -0.14 0.01 0.01 -0.30 -0.01 -0.08 -0.32 -0.01 -0.02 0.14 0.01 0.01 0.30 -0.01 -0.08 0.32 -0.02 -0.16 -0.06 -0.02 -0.15 -0.10 -0.04 -0.15 -0.11 -0.02 -0.16 0.06 -0.02 -0.15 0.10 -0.04 -0.15 0.11 0.02 0.04 0.07 0.13 0.28 -0.06 0.02 0.06 0.17 0.02 0.04 -0.07 0.13 0.28 0.06 0.02 0.06 -0.17 0.00 0.00 0.26 0.00 0.00 0.39 -0.01 -0.12 0.17 0.00 -0.11 0.21 -0.01 -0.09 0.23 0.01 0.12 0.17 0.00 0.11 0.21 0.01 0.09 0.23 0.00 0.05 -0.09 0.00 0.05 -0.16 0.01 0.01 -0.17 0.00 -0.05 -0.09 0.00 -0.05 -0.16 -0.01 -0.01 -0.17 -0.01 0.02 -0.20 -0.16 -0.17 -0.11 -0.03 -0.01 -0.24 0.01 -0.02 -0.20 0.16 0.17 -0.11 0.03 0.01 -0.24 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 -0.02 -0.02 -0.02 -0.04 -0.02 0.00 -0.03 0.01 0.01 -0.02 0.02 0.02 -0.04 0.02 0.00 -0.03 0.00 -0.01 0.03 -0.06 -0.08 0.05 -0.07 0.09 -0.04 0.00 0.01 0.03 0.06 0.08 0.05 0.07 -0.09 -0.04 0.06 0.07 -0.01 -0.34 -0.25 0.11 -0.33 -0.39 0.05 -0.06 -0.07 -0.01 0.34 0.25 0.11 0.33 0.39 0.05 -0.07 -0.04 0.00 0.52 0.52 0.00 0.00 0.01 -0.04 0.08 0.10 -0.11 0.07 -0.11 0.01 0.00 0.01 0.04 0.08 0.10 0.11 0.07 -0.11 -0.01 0.01 -0.03 0.01 -0.04 -0.07 0.04 -0.04 0.04 -0.03 0.01 -0.03 -0.01 -0.04 -0.07 -0.04 -0.04 0.04 0.03 0.04 0.04 0.00 -0.21 -0.12 0.05 -0.21 -0.24 0.07 0.04 0.04 0.00 -0.21 -0.12 -0.05 -0.21 -0.24 -0.07 -0.06 -0.05 0.00 0.41 0.39 0.00 0.01 0.03 -0.02 0.07 0.09 -0.04 0.07 -0.06 0.05 0.01 0.03 0.02 0.07 0.09 0.04 0.07 -0.06 -0.05 0.00 0.01 -0.02 0.05 0.06 -0.02 0.06 -0.06 0.05 0.00 0.01 0.02 0.05 0.06 0.02 0.06 -0.06 -0.05 -0.05 -0.06 0.02 0.27 0.22 -0.08 0.26 0.30 -0.01 -0.05 -0.06 -0.02 0.27 0.22 0.08 0.26 0.30 0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.05 0.00 0.00 -0.21 -0.26 -0.07 -0.11 0.31 0.12 -0.05 0.00 0.00 0.21 0.26 -0.07 0.11 -0.31 0.12 0.04 -0.01 -0.01 -0.21 -0.27 -0.08 -0.11 0.29 0.11 -0.04 0.01 -0.01 0.21 0.27 -0.08 0.11 -0.29 0.11 -0.02 -0.01 0.00 0.04 0.09 -0.05 -0.01 0.01 0.06 0.02 0.01 0.00 -0.04 -0.09 -0.05 0.01 -0.01 0.06 -0.04 -0.02 0.00 0.01 0.02 0.00 0.04 0.02 -0.01 -0.19 -0.21 -0.11 -0.08 0.28 0.15 0.04 0.02 0.01 -0.19 -0.21 0.11 -0.08 0.28 -0.15 0.05 -0.01 -0.01 -0.22 -0.30 -0.07 -0.12 0.31 0.11 0.05 -0.01 0.01 -0.22 -0.30 0.07 -0.12 0.31 -0.11 -0.02 -0.01 0.00 0.04 0.11 -0.06 -0.02 -0.01 0.09 -0.02 -0.01 0.00 0.04 0.11 0.06 -0.02 -0.01 -0.09 0.00 0.00 0.05 0.00 0.00 -0.16 -0.01 0.16 0.07 0.10 0.27 0.04 0.09 -0.02 0.07 0.01 -0.16 0.07 -0.10 -0.27 0.04 -0.09 0.02 0.07 -0.01 -0.15 -0.04 -0.04 -0.20 0.14 -0.08 -0.04 -0.09 0.01 0.15 -0.04 0.04 0.20 0.14 0.08 0.04 -0.09 0.01 0.01 -0.06 -0.02 0.32 -0.26 -0.11 -0.09 0.25 -0.01 -0.01 -0.06 0.02 -0.32 -0.26 0.11 0.09 0.25 0.01 0.12 0.00 0.08 0.20 0.00 -0.01 0.02 0.23 0.11 0.15 0.20 0.08 -0.09 0.29 -0.01 0.02 -0.23 0.11 0.15 -0.20 0.08 -0.09 -0.29 0.00 -0.14 0.01 -0.03 -0.18 0.10 -0.06 -0.08 -0.07 0.00 -0.14 -0.01 -0.03 -0.18 -0.10 -0.06 -0.08 0.07 0.00 0.03 -0.10 0.01 0.27 -0.26 -0.05 0.00 0.12 0.00 0.03 0.10 0.01 0.27 0.26 -0.05 0.00 -0.12 -0.02 0.14 0.00 0.15 0.31 0.00 0.01 -0.13 0.04 -0.06 -0.18 -0.21 -0.02 -0.05 0.12 0.01 -0.13 -0.04 -0.06 -0.18 0.21 -0.02 -0.05 -0.12 0.02 0.03 0.06 -0.02 0.01 -0.25 0.04 0.00 0.13 0.02 0.03 -0.06 -0.02 0.01 0.25 0.04 0.00 -0.13 -0.02 0.03 -0.01 0.03 -0.24 0.17 0.12 0.16 -0.31 -0.02 0.03 0.01 0.03 -0.24 -0.17 0.12 0.16 0.31 0.00 0.00 -0.01 0.00 0.00 0.08 0.05 0.00 -0.03 -0.09 -0.15 -0.05 -0.05 0.13 -0.14 -0.05 0.00 -0.03 0.09 0.15 -0.05 0.05 -0.13 -0.14 -0.04 -0.10 0.19 0.10 0.06 0.06 0.08 -0.22 0.35 0.04 0.10 0.19 -0.10 -0.06 0.06 -0.08 0.22 0.35 0.00 0.10 -0.12 0.06 0.02 -0.07 0.09 0.21 -0.29 0.00 -0.10 -0.12 -0.06 -0.02 -0.07 -0.09 -0.21 -0.29 -0.02 -0.10 0.00 -0.06 -0.15 0.00 0.03 0.04 -0.09 -0.09 -0.10 -0.06 -0.04 0.11 -0.18 0.03 0.04 0.09 -0.09 -0.10 0.06 -0.04 0.11 0.18 -0.03 -0.10 0.20 0.10 0.04 0.19 0.06 -0.17 0.38 -0.03 -0.10 -0.20 0.10 0.04 -0.19 0.06 -0.17 -0.38 0.00 0.09 -0.13 0.06 0.11 -0.14 0.06 0.18 -0.19 0.00 0.09 0.13 0.06 0.11 0.14 0.06 0.18 0.19 0.00 0.00 0.00 0.00 0.00 -0.12 -0.09 -0.08 -0.04 0.09 0.13 -0.16 0.05 -0.30 0.06 0.09 0.08 -0.04 -0.09 -0.13 -0.16 -0.05 0.30 0.06 0.09 0.05 0.08 -0.07 -0.14 0.33 -0.05 0.27 0.04 -0.09 -0.05 0.08 0.07 0.14 0.33 0.05 -0.27 0.04 -0.03 0.00 -0.06 0.06 0.20 -0.17 -0.01 0.04 0.15 0.03 0.00 -0.06 -0.06 -0.20 -0.17 0.01 -0.04 0.15 0.05 0.03 0.00 -0.02 -0.03 0.00 -0.09 -0.09 -0.04 0.09 0.10 -0.10 0.02 -0.30 -0.08 -0.09 -0.09 0.04 0.09 0.10 0.10 0.02 -0.30 0.08 0.09 0.08 0.07 -0.06 -0.11 0.36 -0.05 0.29 -0.04 0.09 0.08 -0.07 -0.06 -0.11 -0.36 -0.05 0.29 0.04 -0.03 -0.02 -0.04 0.05 0.20 -0.16 -0.02 0.01 0.18 -0.03 -0.02 0.04 0.05 0.20 0.16 -0.02 0.01 -0.18 0.00 0.00 0.38 0.00 0.00 0.55 -0.01 0.12 -0.22 -0.04 0.09 -0.30 -0.02 0.09 -0.31 0.01 -0.12 -0.22 0.04 -0.09 -0.30 0.02 -0.09 -0.31 0.00 0.03 -0.01 0.02 0.05 0.06 0.00 0.06 0.02 0.00 -0.03 -0.01 -0.02 -0.05 0.06 0.00 -0.06 0.02 0.00 -0.01 0.02 -0.01 -0.01 0.03 0.00 -0.01 0.02 0.00 0.01 0.02 0.01 0.01 0.03 0.00 0.01 0.02 0.00 0.00 -0.03 0.00 0.00 0.31 0.04 -0.03 -0.01 -0.02 -0.12 0.37 -0.07 0.11 -0.24 -0.04 0.03 -0.01 0.02 0.12 0.37 0.07 -0.11 -0.24 -0.02 0.03 0.00 0.06 0.10 0.30 0.00 -0.03 -0.09 0.02 -0.03 0.00 -0.06 -0.10 0.30 0.00 0.03 -0.09 0.01 -0.02 -0.02 -0.01 0.18 -0.15 -0.06 -0.09 0.21 -0.01 0.02 -0.02 0.01 -0.18 -0.15 0.06 0.09 0.21 0.09 -0.07 0.00 -0.09 -0.24 0.00 -0.09 0.08 0.00 0.09 0.29 -0.22 0.08 -0.17 0.18 -0.09 0.08 0.00 0.09 0.29 0.22 0.08 -0.17 -0.18 0.06 -0.06 0.00 -0.09 -0.19 -0.23 -0.02 0.09 0.08 0.06 -0.06 0.00 -0.09 -0.19 0.23 -0.02 0.09 -0.08 -0.02 0.03 0.02 0.02 -0.17 0.15 0.07 0.10 -0.22 -0.02 0.03 -0.02 0.02 -0.17 -0.15 0.07 0.10 0.22 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 -0.03 -0.03 -0.04 -0.12 0.05 0.02 0.44 0.00 0.02 -0.03 0.03 0.04 -0.12 -0.05 -0.02 0.44 -0.07 0.03 -0.02 0.06 0.18 0.01 0.07 -0.10 0.37 0.07 -0.03 -0.02 -0.06 -0.18 0.01 -0.07 0.10 0.37 0.04 -0.02 -0.01 -0.04 0.15 -0.13 -0.07 -0.13 0.17 -0.04 0.02 -0.01 0.04 -0.15 -0.13 0.07 0.13 0.17 0.05 0.01 0.00 -0.03 -0.06 0.00 -0.02 -0.02 -0.02 0.00 0.02 -0.20 0.05 -0.03 0.36 -0.02 -0.02 0.02 0.00 0.02 0.20 0.05 -0.03 -0.36 -0.06 0.03 -0.03 0.04 0.15 -0.06 0.08 -0.07 0.44 -0.06 0.03 0.03 0.04 0.15 0.06 0.08 -0.07 -0.44 0.04 -0.02 -0.01 -0.04 0.14 -0.12 -0.07 -0.12 0.16 0.04 -0.02 0.01 -0.04 0.14 0.12 -0.07 -0.12 -0.16 0.00 0.00 0.00 0.00 0.00 0.10 -0.05 0.00 -0.02 0.08 0.11 0.42 -0.01 -0.09 -0.12 0.05 0.00 -0.02 -0.08 -0.11 0.42 0.01 0.09 -0.12 0.04 -0.01 -0.02 -0.06 -0.10 -0.26 0.06 0.09 0.43 -0.04 0.01 -0.02 0.06 0.10 -0.26 -0.06 -0.09 0.43 0.01 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.01 -0.03 0.01 0.00 0.01 0.06 0.00 -0.03 -0.01 0.01 0.06 0.06 0.36 -0.05 -0.07 -0.32 -0.03 -0.01 -0.01 0.06 0.06 -0.36 -0.05 -0.07 0.32 0.03 0.00 -0.01 -0.06 -0.07 -0.30 0.06 0.08 0.38 0.03 0.00 0.01 -0.06 -0.07 0.30 0.06 0.08 -0.38 0.02 0.00 0.00 -0.01 0.03 -0.03 -0.02 -0.04 0.04 0.02 0.00 0.00 -0.01 0.03 0.03 -0.02 -0.04 -0.04 0.00 0.00 -0.02 0.00 0.00 0.24 -0.01 0.01 -0.07 0.04 0.02 0.29 0.06 0.04 0.45 0.01 -0.01 -0.07 -0.04 -0.02 0.29 -0.06 -0.04 0.45 0.01 -0.04 -0.01 0.01 -0.08 0.27 -0.04 0.00 -0.14 -0.01 0.04 -0.01 -0.01 0.08 0.27 0.04 0.00 -0.14 -0.03 0.03 0.01 0.02 -0.13 0.13 0.05 0.09 -0.16 0.03 -0.03 0.01 -0.02 0.13 0.13 -0.05 -0.09 -0.16 0.00 0.04 0.00 -0.01 0.04 0.00 0.00 -0.03 -0.06 0.06 0.00 0.38 0.02 0.04 0.26 0.00 -0.03 0.06 0.06 0.00 -0.38 0.02 0.04 -0.26 0.01 -0.04 -0.07 0.04 -0.06 0.40 0.01 0.05 0.18 0.01 -0.04 0.07 0.04 -0.06 -0.40 0.01 0.05 -0.18 -0.02 0.03 0.02 0.01 -0.14 0.13 0.03 0.07 -0.15 -0.02 0.03 -0.02 0.01 -0.14 -0.13 0.03 0.07 0.15 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.05 -0.03 -0.02 -0.17 -0.01 -0.04 -0.18 0.00 0.01 0.05 0.03 0.02 -0.17 0.01 0.04 -0.18 0.00 -0.02 -0.11 0.07 -0.01 0.49 0.03 0.08 0.35 0.00 0.02 -0.11 -0.07 0.01 0.49 -0.03 -0.08 0.35 -0.01 0.03 0.02 -0.01 -0.11 0.10 0.02 0.04 -0.14 0.01 -0.03 0.02 0.01 0.11 0.10 -0.02 -0.04 -0.14 -0.01 -0.03 0.00 0.02 -0.01 0.00 0.01 0.01 0.09 -0.08 -0.05 -0.34 -0.02 -0.08 -0.35 0.01 0.01 -0.09 -0.08 -0.05 0.34 -0.02 -0.08 0.35 0.00 -0.01 -0.09 0.06 0.02 0.35 0.02 0.07 0.29 0.00 -0.01 0.09 0.06 0.02 -0.35 0.02 0.07 -0.29 -0.01 0.02 0.01 -0.02 -0.06 0.06 0.01 0.02 -0.09 -0.01 0.02 -0.01 -0.02 -0.06 -0.06 0.01 0.02 0.09 0.00 0.00 -0.10 0.00 0.00 0.91 -0.04 0.03 0.04 0.00 0.09 -0.23 0.00 -0.06 0.01 0.04 -0.03 0.04 0.00 -0.09 -0.23 0.00 0.06 0.01 0.00 -0.01 0.01 0.01 0.03 -0.10 -0.03 0.04 0.00 0.00 0.01 0.01 -0.01 -0.03 -0.10 0.03 -0.04 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 -0.03 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 -0.04 0.00 0.26 0.27 -0.08 -0.20 0.33 0.00 0.00 0.04 0.00 -0.26 -0.27 -0.08 0.20 -0.33 0.00 0.00 0.03 0.00 -0.21 -0.22 0.06 0.17 -0.27 0.01 0.00 -0.03 0.00 0.21 0.22 0.06 -0.17 0.27 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 -0.13 -0.14 0.06 0.11 -0.18 0.03 0.00 0.02 0.00 -0.13 -0.14 -0.06 0.11 -0.18 -0.03 0.00 -0.05 0.01 0.30 0.32 -0.09 -0.24 0.39 -0.01 0.00 -0.05 -0.01 0.30 0.32 0.09 -0.24 0.39 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.07 0.00 0.04 0.00 -0.22 -0.22 0.02 0.16 -0.28 -0.01 0.00 -0.04 0.00 0.22 0.22 0.02 -0.16 0.28 -0.01 0.00 0.05 0.00 -0.26 -0.27 0.05 0.21 -0.33 0.00 0.00 -0.05 0.00 0.26 0.27 0.05 -0.21 0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 -0.05 0.01 0.31 0.31 -0.09 -0.24 0.39 -0.03 0.00 -0.05 -0.01 0.31 0.31 0.09 -0.24 0.39 0.03 0.00 -0.03 0.00 0.14 0.15 -0.02 -0.11 0.18 0.01 0.00 -0.03 0.00 0.14 0.15 0.02 -0.11 0.18 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 -0.02 -0.01 0.00 0.03 0.01 0.01 0.00 -0.01 -0.02 -0.02 0.01 0.00 0.03 -0.01 0.02 -0.05 0.31 -0.30 0.24 0.00 0.08 0.49 0.01 -0.02 -0.05 -0.31 0.30 0.24 0.00 -0.08 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 0.02 0.01 0.00 -0.03 0.01 0.01 0.00 -0.01 -0.02 -0.02 0.01 0.00 0.03 0.01 -0.02 0.05 -0.31 0.31 -0.24 0.00 -0.08 -0.49 0.01 -0.02 -0.05 -0.31 0.31 0.24 0.00 -0.08 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.00 0.13 -0.10 -0.01 -0.52 -0.28 0.09 -0.03 -0.03 0.00 -0.13 0.10 -0.01 0.52 0.28 0.09 -0.02 -0.02 0.00 -0.04 0.03 0.00 0.29 0.16 -0.05 0.02 0.02 0.00 0.04 -0.03 0.00 -0.29 -0.16 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.03 0.00 -0.09 0.06 0.01 0.47 0.26 -0.09 -0.03 -0.03 0.00 -0.09 0.06 -0.01 0.47 0.26 0.09 0.03 0.02 0.00 0.06 -0.04 -0.01 -0.37 -0.21 0.07 0.03 0.02 0.00 0.06 -0.04 0.01 -0.37 -0.21 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.13 0.11 0.01 0.26 0.14 -0.04 0.01 0.02 0.00 0.13 -0.11 0.01 -0.26 -0.14 -0.04 -0.03 -0.03 0.01 -0.16 0.12 0.01 0.50 0.28 -0.09 0.03 0.03 0.01 0.16 -0.12 0.01 -0.50 -0.28 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.13 0.10 0.01 0.35 0.19 -0.06 -0.02 -0.02 0.00 -0.13 0.10 -0.01 0.35 0.19 0.06 -0.02 -0.03 0.01 -0.16 0.12 0.01 0.45 0.25 -0.08 -0.02 -0.03 -0.01 -0.16 0.12 -0.01 0.45 0.25 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 0.41 -0.37 -0.03 0.12 0.08 -0.02 0.04 -0.03 0.00 -0.41 0.37 -0.03 -0.12 -0.08 -0.02 0.03 -0.02 0.00 -0.30 0.27 0.03 -0.03 -0.03 0.01 -0.03 0.02 0.00 0.30 -0.27 0.03 0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.04 0.03 0.00 0.38 -0.34 -0.03 0.06 0.05 -0.01 -0.04 0.03 0.00 0.38 -0.34 0.03 0.06 0.05 0.01 0.03 -0.02 0.00 -0.35 0.31 0.03 -0.06 -0.05 0.01 0.03 -0.02 0.00 -0.35 0.31 -0.03 -0.06 -0.05 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.01 0.00 0.27 -0.25 -0.03 0.14 0.08 -0.02 0.04 -0.01 0.00 -0.27 0.25 -0.03 -0.14 -0.08 -0.02 -0.05 0.02 0.01 0.40 -0.36 -0.04 0.16 0.10 -0.03 0.05 -0.02 0.01 -0.40 0.36 -0.04 -0.16 -0.10 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 -0.04 0.02 0.00 0.33 -0.30 -0.03 0.14 0.09 -0.02 -0.04 0.02 0.00 0.33 -0.30 0.03 0.14 0.09 0.02 -0.04 0.02 0.00 0.36 -0.32 -0.04 0.15 0.10 -0.03 -0.04 0.02 0.00 0.36 -0.32 0.04 0.15 0.10 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.05 -0.05 0.00 -0.68 0.71 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.05 -0.05 0.05 0.00 0.00 0.00 0.00 0.01 -0.03 0.05 -0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.03 -0.09 0.24 0.37 0.42 -0.35 0.03 0.02 -0.01 -0.03 0.09 -0.24 0.37 -0.42 0.35 0.03 -0.01 0.01 0.00 0.09 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.03 0.09 -0.24 -0.36 -0.41 0.35 -0.03 0.02 -0.01 -0.03 0.09 -0.24 0.36 -0.41 0.35 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 -0.04 -0.03 -0.07 0.29 0.46 -0.35 0.27 -0.04 -0.03 0.04 -0.03 0.07 -0.29 0.46 0.35 -0.27 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 0.04 0.03 0.07 -0.29 -0.46 0.35 -0.27 0.04 -0.03 0.04 -0.03 0.07 -0.29 0.46 0.35 -0.27 -0.04 7 1 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 1 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 1 14.00307 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 14.00307 1.00783 1.00783 14.00307 1.00783 1.00783 103.11095 133.18492 2385.95451 2446.50624 0.0 -0.00995 0.99995 0.0 0.99995 0.00995 1.0 0.0 0.0 asymmetric 1 0.65033 0.03630 0.03540 13.55064 0.75640 0.73768 517249.4 79.74 126.62 149.07 223.22 281.56 343.86 353.18 410.07 488.69 673.28 800.86 1096.15 1099.24 1099.61 1268.89 1286.99 1449.89 1498.98 1591.12 1609.72 1622.83 1680.41 1713.99 1745.92 1795.90 1971.35 2022.22 2044.32 2094.48 2108.14 2119.48 2184.69 2222.62 2246.00 2368.47 2413.39 2421.48 2431.92 2439.90 2658.99 2659.18 4550.24 4555.15 4567.52 4571.21 4621.11 4628.66 4660.53 4664.99 5281.27 5286.02 5286.13 5426.11 5426.11 0.197010 0.206246 0.207190 0.162681 -320.362391 -320.353155 -320.352211 -320.396720 129.421 31.368 93.677 0.000 0.000 0.000 0.889 2.981 39.809 0.889 2.981 28.143 127.644 25.407 25.724 1 0.596 1.975 4.614 2 0.601 1.958 3.704 3 0.605 1.946 3.385 4 0.620 1.897 2.608 5 0.636 1.846 2.173 6 0.657 1.781 1.810 7 0.660 1.770 1.763 8 0.683 1.701 1.503 9 0.720 1.596 1.214 10 0.825 1.321 0.743 11 0.912 1.125 0.531 0.148626e-74 -74.827904 -172.297617 0.616831e+16 15.790166 36.358201 0.114421e-87 -87.941495 -202.492775 1 0.372801e+01 0.571478 1.315876 2 0.233714e+01 0.368685 0.848930 3 0.197940e+01 0.296533 0.682792 4 0.130500e+01 0.115610 0.266201 5 0.102057e+01 0.008845 0.020365 6 0.820818e+00 -0.085753 -0.197453 7 0.796780e+00 -0.098661 -0.227176 8 0.672767e+00 -0.172135 -0.396357 9 0.546806e+00 -0.262166 -0.603660 10 0.361072e+00 -0.442406 -1.018678 11 0.280141e+00 -0.552624 -1.272464 0.474871e+03 2.676576 6.163043 1 0.426139e+01 0.629552 1.449596 2 0.289003e+01 0.460902 1.061267 3 0.254157e+01 0.405102 0.932782 4 0.189750e+01 0.278183 0.640540 5 0.163647e+01 0.213909 0.492543 6 0.146112e+01 0.164685 0.379200 7 0.144067e+01 0.158564 0.365108 8 0.133822e+01 0.126528 0.291341 9 0.124094e+01 0.093752 0.215872 10 0.111674e+01 0.047954 0.110417 11 0.107313e+01 0.030653 0.070580 0.100000e+01 0.000000 0.000000 0.411540e+08 7.614412 17.532832 0.315630e+06 5.499178 12.662326 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2255 1.1373 0.0000 1.6719 -44.8453 -45.3723 -38.7409 -4.8688 0.0000 0.0000 -1.8591 -2.3862 4.2453 -4.8688 0.0000 0.0000 1.8708 0.4462 0.0000 1.0869 -0.6705 0.0000 33.1706 24.4721 0.0000 0.0000 -79.0394 -133.2107 -1446.9333 -3.5269 0.0000 -6.4694 0.0000 0.0000 0.0000 -30.9894 -300.5311 -313.5553 0.0000 0.0000 -44.9617 (A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') GINC-CL056 CPYE 2010-05-15T00:00:00.000 1 NHEt2NH2NH2_Cs_3 0 1 H1N1=1.00698292 C1N=1.46822223 H1AC=1.08439344 H1BC=1.08779588 C3C=1.530802 H3AC=1.08394529 H3BC=1.0871199 N2C=1.47191841 H2NAN=1.00321411 H2NBN=1.00455447 C1NH=111.45200173 H1ACN=107.8125049 H1BCN=113.89425786 C3CN=109.82510185 H3ACC=109.02253741 H3BCC=108.39994626 N2CC=109.33908849 H2NANC=114.12024401 H2NBNC=113.42911442 C1NHX=114.26182411 H1ACNH=180.64216254 H1BCNH=61.32478767 C3CNH=-60.75280048 H3ACCN=63.18431725 H3BCCN=-53.84171363 N2CCN=180.81813418 H2NANCC=198.52444287 H2NBNCC=70.00546156 Version=AM64L-G03RevD.02 State=1-A' HF=-320.5594011 RMSD=7.900e-10 RMSF=1.794e-05 ZeroPoint=0.1970099 Thermal=0.2062458 Dipole=0.6573033,0.,-0.0247674 DipoleDeriv=-0.7139117,0.,-0.0150445,0.,-0.9315677,0.,-0.0222439,0.,-0.2160451,0.3023416,0.,0.0814237,0.,0.0908765,0.,-0.0337778,0.,-0.0137026,0.3600909,0.0993358,-0.0861741,0.1186864,0.5097419,0.0746739,-0.0258525,0.2493738,0.2619079,0.03657,-0.0167684,0.0152085,-0.0035303,0.0223006,0.0224181,-0.001838,0.0066179,-0.16998,-0.2111356,-0.0716737,0.0328569,-0.0203355,-0.0750393,-0.0142813,0.0529127,-0.0320687,0.0045001,0.360091,-0.0993358,-0.0861741,-0.1186864,0.5097419,-0.0746738,-0.0258526,-0.2493738,0.2619079,0.03657,0.0167682,0.0152085,0.0035303,0.0223006,-0.0224181,-0.001838,-0.0066179,-0.1699799,-0.2111356,0.0716737,0.0328569,0.0203355,-0.0750393,0.0142813,0.0529127,0.0320687,0.0045001,0.377872,-0.0146706,-0.0760643,0.1256501,0.4836146,0.093096,-0.0034857,0.1192447,0.2808599,0.0451289,-0.0164969,0.0134084,-0.0084752,0.0159791,-0.008544,-0.0057496,0.0142488,-0.180424,-0.223073,-0.0448257,0.0249134,-0.0660106,-0.0568865,-0.0252638,0.0447929,-0.0227791,0.0039995,0.3778719,0.0146706,-0.0760643,-0.1256501,0.4836144,-0.0930959,-0.0034856,-0.1192447,0.2808599,0.0451289,0.0164969,0.0134084,0.0084752,0.0159791,0.008544,-0.0057497,-0.0142487,-0.180424,-0.223073,0.0448258,0.0249135,0.0660106,-0.0568865,0.0252638,0.0447929,0.0227791,0.0039995,-0.7815109,-0.1537334,0.0259379,-0.0702897,-0.629079,-0.0834059,0.0083675,-0.0740236,-0.2470686,0.2809034,0.1881273,-0.1013415,0.0354791,0.0188227,0.018523,-0.056487,-0.0207247,0.1444381,0.3209393,0.006273,0.1180652,-0.0289697,0.1308915,0.0010086,0.0153507,-0.0336264,0.0166409,-0.7815109,0.1537333,0.0259379,0.0702898,-0.629079,0.0834059,0.0083674,0.0740234,-0.2470686,0.2809035,-0.1881273,-0.1013415,-0.0354791,0.0188228,-0.018523,-0.056487,0.0207248,0.1444381,0.3209393,-0.0062729,0.1180652,0.0289697,0.1308915,-0.0010086,0.0153507,0.0336264,0.0166409 Polar=44.3755843,0.0000003,71.3065274,2.1521472,-0.0000001,54.2543632 PolarDeriv=0.7914301,-0.0000017,7.9613743,0.7125989,-0.0000009,0.9525484,-0.0000009,2.8100655,-0.0000046,-0.0000008,1.9350405,-0.000001,-0.0113052,-0.0000005,2.0387835,-0.0196216,-0.0000016,-5.9371842,0.4883228,0.0000008,-0.7778457,1.4990842,0.,-0.3075976,0.0000001,-0.1635903,0.0000011,0.,1.4690638,0.,0.0126949,0.,1.2320422,1.1585661,0.0000006,7.5236814,4.9835504,2.5649681,-6.2851383,-1.3796803,-0.009849,-0.7219757,2.8445785,-2.6705309,-1.1460775,-0.229362,-1.7843484,-0.6387791,-1.9201339,0.4738438,-3.4336374,0.1351247,0.0923191,5.6584575,-0.6620759,-0.3792663,1.1761228,-1.7111605,0.0848167,0.1278941,-0.126684,0.4900038,0.6691903,0.0709358,-2.1756168,-0.1575967,-0.1049117,0.0116384,-0.7515059,-0.2863556,0.0175705,-7.223115,-8.1004467,-1.8944947,-1.0786946,0.9391046,-0.1012535,-0.2484594,-1.1537528,-2.4015195,-1.8398197,-0.0148162,0.7667634,0.0809245,1.077022,-0.1529704,0.9818288,-2.0872127,-0.4427925,0.0984373,4.9835517,-2.564965,-6.2851357,-1.3796796,0.0098503,-0.7219762,-2.8445787,-2.6705331,1.1460756,0.2293625,-1.7843499,0.6387796,-1.9201328,-0.4738451,-3.4336391,0.1351247,-0.0923179,5.6584556,-0.6620763,0.3792662,1.1761241,-1.7111609,-0.0848168,0.1278944,0.1266842,0.4900039,-0.6691873,-0.0709364,-2.1756165,0.1575964,-0.1049112,-0.0116374,-0.7515076,-0.2863555,-0.0175718,-7.2231146,-8.1004464,1.8944934,-1.0786927,0.9391045,0.1012537,-0.2484592,1.1537535,-2.4015197,1.8398196,0.0148166,0.7667642,-0.0809247,1.077021,0.1529714,0.9818285,-2.0872121,0.4427939,0.0984376,-4.9018212,-1.8653067,5.9659867,1.3436844,0.0462627,1.073745,-3.53442,2.7249406,-1.2489995,0.0705114,2.102446,0.8454169,1.6271124,-0.5641965,3.213247,0.0885963,0.1610317,-5.9997191,0.6018804,0.0543103,-1.113215,1.9220552,-0.1522784,-0.1341336,0.1440482,-0.5248361,-0.7354467,-0.1115135,2.2795114,-0.3777374,0.154379,-0.0397291,0.5757446,0.2210961,-0.8614396,8.0707937,8.7342666,0.8520068,0.457628,-0.7589279,0.244381,0.242043,1.1000397,2.4604824,1.4159101,0.1204167,-0.6638818,-0.0994632,-0.9265111,0.2609301,-0.840056,2.1642765,0.150316,0.079095,-4.9018226,1.8653044,5.9659772,1.3436843,-0.0462671,1.0737449,3.5344203,2.7249402,1.248995,-0.0705111,2.1024452,-0.8454156,1.6271092,0.5641964,3.2132473,0.0885946,-0.1610324,-5.9997188,0.6018815,-0.0543099,-1.1132145,1.9220547,0.1522808,-0.1341344,-0.1440484,-0.5248356,0.7354516,0.1115132,2.279511,0.3777371,0.1543789,0.0397295,0.5757439,0.2210961,0.8614396,8.0707936,8.734267,-0.8520073,0.4576294,-0.7589277,-0.2443806,0.242043,-1.1000396,2.4604817,-1.4159075,-0.1204162,-0.6638816,0.0994634,-0.926509,-0.2609299,-0.8400567,2.1642771,-0.1503163,0.079095,-2.3516224,-0.6177286,-6.6226065,-0.6080609,-0.3394737,-2.4176344,0.471917,-3.0212265,1.2768078,0.0592556,-2.7126073,0.5446473,-0.1261514,0.3265387,-3.2107076,-1.1910418,1.8201166,5.0045707,0.9394135,-2.2612736,2.9517252,0.9660501,-0.4423205,0.5868814,0.2270757,1.1685402,-9.9811639,-0.1531352,2.236786,-0.7957575,0.0283816,-0.0238971,3.0637738,0.5588424,-2.5849754,1.1934706,0.1169793,-0.5245218,0.9564286,-1.818906,0.3679468,1.1691654,0.1014456,0.4509084,-1.1998865,0.0285033,-1.7511049,-0.61417,0.1901189,-0.1645379,-1.2340979,-0.1727979,-2.4524546,-7.6752386,-2.3516221,0.6177293,-6.6226035,-0.6080605,0.339474,-2.4176335,-0.4719176,-3.0212251,-1.2768079,-0.0592564,-2.712606,-0.5446482,-0.1261511,-0.3265396,-3.2107097,-1.1910414,-1.8201157,5.0045709,0.9394124,2.2612729,2.9517234,0.96605,0.4423204,0.5868814,-0.2270753,1.1685411,9.9811637,0.1531357,2.2367862,0.7957579,0.0283815,0.023897,3.0637752,0.5588418,2.5849747,1.1934704,0.1169789,0.5245229,0.9564277,-1.8189065,-0.3679459,1.1691649,-0.1014458,0.4509088,1.199885,-0.0285033,-1.7511043,0.6141697,0.190119,0.1645379,-1.234095,-0.1727978,2.4524548,-7.6752384 HyperPolar=9.6091611,0.0000077,10.3196159,-0.0000154,4.7606966,-0.0000069,22.8436239,7.4289481,-0.0000072,-14.2591993 PG=CS [SG(H1N1),X(C4H12N2)] NImag=0 1 H1N1 1 1. 2 90. 1 C1N 2 C1NH 3 C1NHX 0 4 H1AC 1 H1ACN 2 H1ACNH 0 4 H1BC 1 H1BCN 2 H1BCNH 0 1 C1N 2 C1NH 3 -C1NHX 0 7 H1AC 1 H1ACN 2 -H1ACNH 0 7 H1BC 1 H1BCN 2 -H1BCNH 0 4 C3C 1 C3CN 2 C3CNH 0 10 H3AC 4 H3ACC 1 H3ACCN 0 10 H3BC 4 H3BCC 1 H3BCCN 0 7 C3C 1 C3CN 2 -C3CNH 0 13 H3AC 7 H3ACC 1 -H3ACCN 0 13 H3BC 7 H3BCC 1 -H3BCCN 0 10 N2C 4 N2CC 1 N2CCN 0 16 H2NAN 10 H2NANC 4 H2NANCC 0 16 H2NBN 10 H2NBNC 4 H2NBNCC 0 13 N2C 7 N2CC 1 -N2CCN 0 19 H2NAN 13 H2NANC 7 -H2NANCC 0 19 H2NBN 13 H2NBNC 7 -H2NBNCC 0 Gaussian 03 15-May-2010 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RHF 6-31G(d) FOpt #N hf/6-31g* FOpt=(CalcFC,z-matrix) Freq geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0629 AuxInfo=1/0/N:3;6;9;12;1;15;18;2;4;5;7;8;10;11;13;14;16;17;19;20/rA:20nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.1511,.364,0;-.8634,1.0758,0;-.1682,-.4127,1.2458;.6247,-1.1502,1.1878;-1.1005,-.9453,1.4203;-.1682,-.4127,-1.2458;.6247,-1.1502,-1.1878;-1.1005,-.9453,-1.4203;.0975,.511,2.4372;-.7046,1.2368,2.5074;1.0205,1.0543,2.251;.0975,.511,-2.4372;-.7046,1.2368,-2.5074;1.0205,1.0543,-2.251;.0975,-.2812,3.6778;-.0287,.2624,4.5114;.8909,-.8916,3.7619;.0975,-.2812,-3.6778;-.0287,.2624,-4.5114;.8909,-.8916,-3.7619; mem=1Gb rwf=/globalscratch/cpye/ NoSave chk=NHEt2NH2NH2_Cs_3 #N hf/6-31g* FOpt=(CalcFC,z-matrix) Freq geom=allcheck guess=read 1/10=4,18=40,29=7,38=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 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 3/5=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 38 100 Berny optimization. local minimum Step number 7 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01329 0.01627 0.02194 0.20243 0.25789 0.30906 0.31813 0.35025 0.37772 0.38933 0.48875 0.54621 0.58280 0.64584 0.71279 0.72362 0.73283 0.76690 0.80068 0.84200 0.85421 0.91196 0.96525 0.99509 1.02152 1.04264 1.04920 1.26900 -6.00239362e-08 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000346 0.000071 0.001556 0.000507 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.259620e-07 Optimization completed. -- Stationary point found. 1 13.5506420 0.7564022 0.7376810 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0629 AuxInfo=1/0/N:3;6;9;12;1;15;18;2;4;5;7;8;10;11;13;14;16;17;19;20/rA:20nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.0555,.3884,0;-.8495,1.0013,0;-.0639,-.3993,1.2176;.803,-1.0552,1.1978;-.9412,-1.0416,1.3095;-.0639,-.3993,-1.2176;.803,-1.0552,-1.1978;-.9412,-1.0416,-1.3095;.0208,.4999,2.4435;-.853,1.145,2.4745;.8908,1.1483,2.3425;.0208,.4999,-2.4435;-.853,1.145,-2.4745;.8908,1.1483,-2.3425;.0208,-.3035,3.657;-.0462,.2796,4.4683;.8786,-.8153,3.7399;.0208,-.3035,-3.657;-.0462,.2796,-4.4683;.8786,-.8153,-3.7399; 14.2951361 0.7656410 0.7448439 -15.53392 -15.53185 -15.53185 -11.24002 -11.24002 -11.23542 -11.23540 -1.19858 -1.16564 -1.15147 -0.98919 -0.91565 -0.81611 -0.81248 -0.67012 -0.66488 -0.65813 -0.63236 -0.58680 -0.57889 -0.55914 -0.53973 -0.53210 -0.49305 -0.48670 -0.47106 -0.37599 -0.37146 -0.35406 0.22921 0.23343 0.23760 0.26130 0.29238 0.29989 0.30640 0.32990 0.33513 0.33950 0.36485 0.36993 0.37059 0.40081 0.42506 0.43041 0.44637 0.46377 0.52829 0.70630 0.76646 0.77480 0.79406 0.80713 0.81170 0.87793 0.89748 0.91447 0.93701 0.93843 0.99798 1.00024 1.01529 1.03845 1.07249 1.08626 1.09932 1.12434 1.12520 1.18120 1.18817 1.19979 1.20377 1.21920 1.22633 1.23547 1.24030 1.24067 1.24419 1.27209 1.27274 1.33189 1.44377 1.47831 1.51866 1.52130 1.61553 1.65291 1.69835 1.72339 1.82414 1.87146 1.87820 1.99202 2.04600 2.09857 2.14938 2.21322 2.23508 2.25436 2.28154 2.29786 2.31045 2.33461 2.38013 2.42235 2.43520 2.46657 2.49626 2.53651 2.64574 2.64771 2.66640 2.70226 2.74286 2.82089 2.86852 2.88623 2.92134 2.93453 2.98071 3.04925 3.09406 3.23476 3.28343 4.19573 4.22064 4.37321 4.66943 4.68350 4.86704 4.93817 1-A'. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N H C H H C H H C H H C H H N H H N H H -0.758688 0.332518 -0.083803 0.150043 0.154973 -0.083803 0.150043 0.154973 -0.117407 0.151339 0.155084 -0.117407 0.151339 0.155084 -0.879687 0.344267 0.338276 -0.879687 0.344267 0.338276 0.00000 1.1004 1.0497 0.0000 1.5207 -44.8142 -45.4749 -39.3277 -5.0409 0.0000 0.0000 -1.6086 -2.2693 3.8779 -5.0409 0.0000 0.0000 1.8967 0.7670 0.0000 1.2567 -0.5900 0.0000 29.7236 23.0595 0.0000 0.0000 -82.1386 -137.7387 -1472.7043 -4.0406 0.0000 -6.9540 0.0000 0.0000 0.0000 -32.4981 -305.9293 -316.8543 0.0000 0.0000 -47.7002 (A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A") 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 7 1 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 1 -0.003092188 0.000000000 -0.010007468 -0.004522299 0.000000000 -0.005731995 0.008826502 0.007825418 0.011007947 -0.000610792 0.000725395 -0.000990496 -0.001566828 0.001034314 -0.000426981 0.008826502 -0.007825418 0.011007947 -0.000610792 -0.000725395 -0.000990496 -0.001566828 -0.001034314 -0.000426981 -0.008966938 -0.008429025 -0.010431291 0.000636924 -0.001145685 0.000965907 0.001251663 -0.001548856 0.000383077 -0.008966938 0.008429025 -0.010431291 0.000636924 0.001145685 0.000965907 0.001251663 0.001548856 0.000383077 -0.003792416 0.009485543 0.006214431 0.003717960 0.004805376 -0.005234706 0.004311169 -0.001139319 0.006381843 -0.003792416 -0.009485543 0.006214431 0.003717960 -0.004805376 -0.005234706 0.004311169 0.001139319 0.006381843 0.011007947 0.005423258 8 -322.351408364 0.0000 PT315.600S 2010-05-15T09:00:00.000 -15.53636 -15.53534 -15.53534 -11.23983 -11.23983 -11.23612 -11.23611 -1.21370 -1.17916 -1.16605 -0.99384 -0.91799 -0.81977 -0.81344 -0.67290 -0.66369 -0.66337 -0.64087 -0.58964 -0.58653 -0.56098 -0.54320 -0.53680 -0.49216 -0.48572 -0.47138 -0.38573 -0.38253 -0.36156 0.22707 0.23118 0.23530 0.25935 0.29240 0.29944 0.30325 0.32996 0.33427 0.34092 0.36012 0.36970 0.36982 0.40390 0.42600 0.43139 0.45476 0.46624 0.53196 0.70949 0.76561 0.77114 0.79411 0.80771 0.81186 0.88299 0.90708 0.90765 0.94614 0.94626 1.00521 1.00841 1.01530 1.02852 1.05144 1.09212 1.09721 1.11717 1.13045 1.18042 1.18356 1.19830 1.20695 1.22414 1.22990 1.23368 1.23582 1.24315 1.25755 1.27041 1.27678 1.33806 1.40264 1.46513 1.48937 1.54256 1.64514 1.68851 1.72148 1.72179 1.82321 1.86332 1.86939 1.98162 2.07756 2.09521 2.13512 2.20708 2.23744 2.26039 2.27626 2.28897 2.33491 2.34305 2.39676 2.43100 2.45335 2.47249 2.53096 2.54809 2.62327 2.63505 2.69752 2.70803 2.77015 2.82512 2.84644 2.86858 2.93326 2.93546 2.99946 3.06175 3.10443 3.24964 3.30526 4.19943 4.22500 4.40203 4.66759 4.67989 4.86042 4.94247 1-A'. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N H C H H C H H C H H C H H N H H N H H -0.731123 0.330513 -0.095684 0.149727 0.154122 -0.095684 0.149727 0.154122 -0.131691 0.151365 0.151963 -0.131691 0.151365 0.151963 -0.849474 0.338293 0.331685 -0.849474 0.338293 0.331685 0.00000 51.291 -3.892 55.499 0.000 0.000 76.049 48.514 -4.029 51.181 0.000 0.000 52.908 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3361 1.3079 0.0000 1.8697 -44.6921 -46.7017 -40.0380 -4.9436 0.0000 0.0000 -0.8815 -2.8911 3.7726 -4.9436 0.0000 0.0000 2.0411 1.1518 0.0000 1.1079 -0.2707 0.0000 35.8470 29.8558 0.0000 0.0000 -77.9200 -139.3701 -1493.6960 -1.9911 0.0000 -2.7805 0.0000 0.0000 0.0000 -32.4289 -301.0730 -323.7390 0.0000 0.0000 -44.6482 (A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A') (A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A') (A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') GINC-CL056 CPYE 2010-05-15T00:00:00.000 1 NHEt2NH2NH2_Cs_3 0 1 H1N1=1.0029619 C1N=1.4502473 H1AC=1.08727445 H1BC=1.09121438 C3C=1.52265111 H3AC=1.08659155 H3BC=1.08977573 N2C=1.45527342 H2NAN=1.00137435 H2NBN=1.00238402 C1NH=109.10878006 H1ACN=107.92694107 H1BCN=113.26940831 C3CN=110.78675844 H3ACC=109.20183365 H3BCC=108.73103345 N2CC=110.20305629 H2NANC=110.74438848 H2NBNC=110.53914389 C1NHX=117.30632778 H1ACNH=180.01395045 H1BCNH=62.11038876 C3CNH=-60.64822206 H3ACCN=62.28246085 H3BCCN=-54.06265924 N2CCN=180.38994185 H2NANCC=187.49792912 H2NBNCC=69.44440523 Version=AM64L-G03RevD.02 State=1-A' HF=-322.3514084 RMSD=8.528e-09 RMSF=2.665e-05 Thermal=0. Dipole=0.7285234,0.,-0.1016804 PG=CS[SG(H1N1),X(C4H12N2)] 1 H1N1 1 1. 2 90. 1 C1N 2 C1NH 3 C1NHX 0 4 H1AC 1 H1ACN 2 H1ACNH 0 4 H1BC 1 H1BCN 2 H1BCNH 0 1 C1N 2 C1NH 3 -C1NHX 0 7 H1AC 1 H1ACN 2 -H1ACNH 0 7 H1BC 1 H1BCN 2 -H1BCNH 0 4 C3C 1 C3CN 2 C3CNH 0 10 H3AC 4 H3ACC 1 H3ACCN 0 10 H3BC 4 H3BCC 1 H3BCCN 0 7 C3C 1 C3CN 2 -C3CNH 0 13 H3AC 7 H3ACC 1 -H3ACCN 0 13 H3BC 7 H3BCC 1 -H3BCCN 0 10 N2C 4 N2CC 1 N2CCN 0 16 H2NAN 10 H2NANC 4 H2NANCC 0 16 H2NBN 10 H2NBNC 4 H2NBNCC 0 13 N2C 7 N2CC 1 -N2CCN 0 19 H2NAN 13 H2NANC 7 -H2NANCC 0 19 H2NBN 13 H2NBNC 7 -H2NBNCC 0 Gaussian 03 28 CS[SG(HN),X(C4H12N2)] 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 90.0629 AuxInfo=1/0/N:3;6;9;12;1;15;18;2;4;5;7;8;10;11;13;14;16;17;19;20/rA:20nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:;0,0,1.003;-.6286,-1.2176,-.4748;-.6181,-1.1978,-1.5618;-1.6732,-1.3095,-.1728;-.6286,1.2176,-.4748;-.6181,1.1978,-1.5618;-1.6732,1.3095,-.1728;.1349,-2.4435,.0077;.1116,-2.4745,1.0936;1.1798,-2.3425,-.2847;.1349,2.4435,.0077;.1116,2.4745,1.0936;1.1798,2.3425,-.2847;-.501,-3.657,-.4832;-.0804,-4.4683,-.0739;-.382,-3.7399,-1.4751;-.501,3.657,-.4832;-.0804,4.4683,-.0739;-.382,3.7399,-1.4751; 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 NHEt2NH2NH2_Cs_3 Z-Matrix taken from the checkpoint file: NHEt2NH2NH2_Cs_3.chk Charge = 0 Multiplicity = 1 N H,1,H1N1 X,1,1.,2,90. C,1,C1N,2,C1NH,3,C1NHX,0 H,4,H1AC,1,H1ACN,2,H1ACNH,0 H,4,H1BC,1,H1BCN,2,H1BCNH,0 C,1,C1N,2,C1NH,3,-C1NHX,0 H,7,H1AC,1,H1ACN,2,-H1ACNH,0 H,7,H1BC,1,H1BCN,2,-H1BCNH,0 C,4,C3C,1,C3CN,2,C3CNH,0 H,10,H3AC,4,H3ACC,1,H3ACCN,0 H,10,H3BC,4,H3BCC,1,H3BCCN,0 C,7,C3C,1,C3CN,2,-C3CNH,0 H,13,H3AC,7,H3ACC,1,-H3ACCN,0 H,13,H3BC,7,H3BCC,1,-H3BCCN,0 N,10,N2C,4,N2CC,1,N2CCN,0 H,16,H2NAN,10,H2NANC,4,H2NANCC,0 H,16,H2NBN,10,H2NBNC,4,H2NBNCC,0 N,13,N2C,7,N2CC,1,-N2CCN,0 H,19,H2NAN,13,H2NANC,7,-H2NANCC,0 H,19,H2NBN,13,H2NBNC,7,-H2NBNCC,0 Variables: H1N1=1.0029619 C1N=1.4502473 H1AC=1.08727445 H1BC=1.09121438 C3C=1.52265111 H3AC=1.08659155 H3BC=1.08977573 N2C=1.45527342 H2NAN=1.00137435 H2NBN=1.00238402 C1NH=109.10878006 H1ACN=107.92694107 H1BCN=113.26940831 C3CN=110.78675844 H3ACC=109.20183365 H3BCC=108.73103345 N2CC=110.20305629 H2NANC=110.74438848 H2NBNC=110.53914389 C1NHX=117.30632778 H1ACNH=180.01395045 H1BCNH=62.11038876 C3CNH=-60.64822206 H3ACCN=62.28246085 H3BCCN=-54.06265924 N2CCN=180.38994185 H2NANCC=187.49792912 H2NBNCC=69.44440523 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) 0.01227 0.01555 0.02037 0.19352 0.26940 0.31759 0.32268 0.37572 0.39068 0.39634 0.50079 0.57812 0.60592 0.66164 0.70145 0.71874 0.73048 0.76629 0.80324 0.86380 0.87546 0.91951 0.99349 1.00447 1.03449 1.06465 1.07573 1.30503 Angle between quadratic step and forces= 70.32 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000346 0.000071 0.001654 0.000542 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.811220e-07 Optimization completed. -- Stationary point found. 1 0.000000 1.002962 0.000000 1.450247 2.015310 0.000000 2.063028 2.897390 1.087274 0.000000 2.131746 2.428353 1.091214 1.747854 0.000000 1.450247 2.015310 2.435271 2.648815 2.751151 0.000000 2.063028 2.897390 2.648815 2.395649 3.054391 1.087274 0.000000 2.131746 2.428353 2.751151 3.054391 2.619045 1.091214 1.747854 0.000000 2.447251 2.641890 1.522651 2.140560 2.141880 3.770906 4.036041 4.169775 0.000000 2.707710 2.478710 2.141837 3.035384 2.479242 4.079191 4.590185 4.371325 1.086592 0.000000 2.638197 2.921838 2.138176 2.484688 3.036307 3.997600 4.170978 4.635638 1.089776 1.748746 0.000000 2.447251 2.641890 3.770906 4.036041 4.169775 1.522651 2.140560 2.141880 4.887041 5.036566 4.907436 0.000000 2.707710 2.478710 4.079191 4.590185 4.371325 2.141837 3.035384 2.479242 5.036566 4.949073 5.122894 1.086592 0.000000 2.638197 2.921838 3.997600 4.170978 4.635638 2.138176 2.484688 3.036307 4.907436 5.122894 4.684904 1.089776 1.748746 0.000000 3.722642 3.979106 2.442700 2.687850 2.642149 4.876298 4.974559 5.112393 1.455273 2.063927 2.143034 6.153169 6.360595 6.233606 0.000000 4.469677 4.596977 3.320893 3.633078 3.539059 5.726394 5.882892 5.994207 2.037867 2.318438 2.480321 6.915696 7.042972 6.929611 1.001374 0.000000 4.038364 4.502573 2.724535 2.554463 3.044601 5.063428 4.944101 5.372094 2.036219 2.905619 2.410193 6.379657 6.742436 6.391474 1.002384 1.607746 0.000000 3.722642 3.979106 4.876298 4.974559 5.112393 2.442700 2.687850 2.642149 6.153169 6.360595 6.233606 1.455273 2.063927 2.143034 7.313971 8.146496 7.464009 0.000000 4.469677 4.596977 5.726394 5.882892 5.994207 3.320893 3.633078 3.539059 6.915696 7.042972 6.929611 2.037867 2.318438 2.480321 8.146496 8.936685 8.332407 1.001374 0.000000 4.038364 4.502573 5.063428 4.944101 5.372094 2.724535 2.554463 3.044601 6.379657 6.742436 6.391474 2.036219 2.905619 2.410193 7.464009 8.332407 7.479749 1.002384 1.607746 0.000000 C4H13N3 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0629 AuxInfo=1/0/N:3;6;9;12;1;15;18;2;4;5;7;8;10;11;13;14;16;17;19;20/rA:20nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.0555,.3884,0;-.8495,1.0013,0;-.0639,-.3993,1.2176;.803,-1.0552,1.1978;-.9412,-1.0416,1.3095;-.0639,-.3993,-1.2176;.803,-1.0552,-1.1978;-.9412,-1.0416,-1.3095;.0208,.4999,2.4435;-.853,1.145,2.4745;.8908,1.1483,2.3425;.0208,.4999,-2.4435;-.853,1.145,-2.4745;.8908,1.1483,-2.3425;.0208,-.3035,3.657;-.0462,.2796,4.4683;.8786,-.8153,3.7399;.0208,-.3035,-3.657;-.0462,.2796,-4.4683;.8786,-.8153,-3.7399; 14.2951361 0.7656410 0.7448439 (A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A') 1 -322.351408364 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT164.300S 2010-05-15T09:03:03.000 -15.53636 -15.53534 -15.53534 -11.23983 -11.23983 -11.23612 -11.23611 -1.21370 -1.17916 -1.16605 -0.99384 -0.91799 -0.81977 -0.81344 -0.67290 -0.66369 -0.66337 -0.64087 -0.58964 -0.58653 -0.56098 -0.54320 -0.53680 -0.49216 -0.48572 -0.47138 -0.38573 -0.38253 -0.36156 0.22707 0.23118 0.23530 0.25935 0.29240 0.29944 0.30325 0.32996 0.33427 0.34092 0.36012 0.36970 0.36982 0.40390 0.42600 0.43139 0.45476 0.46624 0.53196 0.70949 0.76561 0.77114 0.79411 0.80771 0.81186 0.88299 0.90708 0.90765 0.94614 0.94626 1.00521 1.00841 1.01530 1.02852 1.05144 1.09212 1.09721 1.11717 1.13045 1.18042 1.18356 1.19830 1.20695 1.22414 1.22990 1.23368 1.23582 1.24315 1.25755 1.27041 1.27678 1.33806 1.40264 1.46513 1.48937 1.54256 1.64514 1.68851 1.72148 1.72179 1.82321 1.86332 1.86939 1.98162 2.07756 2.09521 2.13512 2.20708 2.23744 2.26039 2.27626 2.28897 2.33491 2.34305 2.39676 2.43100 2.45335 2.47249 2.53096 2.54809 2.62327 2.63505 2.69752 2.70803 2.77015 2.82512 2.84644 2.86858 2.93326 2.93546 2.99946 3.06175 3.10443 3.24964 3.30526 4.19943 4.22500 4.40203 4.66759 4.67989 4.86042 4.94247 1-A'. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N H C H H C H H C H H C H H N H H N H H -0.731123 0.330513 -0.095684 0.149727 0.154122 -0.095684 0.149727 0.154122 -0.131691 0.151365 0.151963 -0.131691 0.151365 0.151963 -0.849474 0.338293 0.331685 -0.849474 0.338293 0.331685 0.00000 52.166 -3.838 55.086 0.000 0.000 74.382 49.731 -3.713 50.940 0.000 0.000 51.967 -6.4983 -0.0012 0.0005 0.0015 1.3948 1.7572 65.6232 86.0219 111.0286 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 A'|A"|A'|A"|A'|A"|A'|A"|A'|A'|A"|A'|A"|A'|A"|A'|A"|A'|A'|A"|A'|A"|A'|A"|A"|A'|A"|A'|A"|A'|A"|A'|A"|A'|A"|A'|A"|A"|A'|A"|A'|A"|A'|A"|A'|A"|A'|A"|A'|A'|A"|A'|A"|A' 65.6232 86.0219 111.0286 157.7188 180.0478 268.2968 277.8916 303.6081 349.3961 485.1675 568.8370 855.8646 862.8281 893.4253 960.6442 969.5240 1038.9570 1084.8287 1143.6160 1169.3449 1180.8750 1202.8398 1242.2420 1245.1845 1256.7784 1381.6788 1405.4764 1424.2299 1441.5497 1455.5394 1479.8486 1521.9614 1585.4187 1606.6403 1655.9728 1663.2244 1665.0204 1670.4062 1676.1826 1839.6252 1839.7809 3154.7523 3161.1575 3171.2463 3173.4942 3204.3514 3210.4506 3230.4482 3233.3747 3726.7350 3726.7469 3731.4239 3809.9519 3809.9552 3.6111 1.7013 3.7191 2.4631 2.1961 1.2515 1.1510 2.2904 4.2503 3.0507 4.2140 1.0922 1.0947 1.1768 1.2264 1.2444 2.0693 2.2909 2.1503 3.0756 2.7845 1.6698 2.0132 1.2210 2.8114 1.6699 1.2716 1.2619 1.1226 1.0833 1.2638 1.3201 1.4897 1.5895 1.1093 1.0914 1.2704 1.0954 1.0925 1.0928 1.0930 1.0690 1.0728 1.0675 1.0662 1.0911 1.0898 1.1018 1.1002 1.0515 1.0514 1.0742 1.0931 1.0931 0.0092 0.0074 0.0270 0.0361 0.0419 0.0531 0.0524 0.1244 0.3057 0.4231 0.8034 0.4714 0.4802 0.5534 0.6668 0.6892 1.3160 1.5884 1.6570 2.4778 2.2877 1.4234 1.8304 1.1154 2.6163 1.8783 1.4800 1.5082 1.3744 1.3522 1.6307 1.8016 2.2061 2.4174 1.7923 1.7788 2.0751 1.8008 1.8085 2.1790 2.1798 6.2683 6.3165 6.3253 6.3264 6.6008 6.6181 6.7746 6.7767 8.6044 8.6037 8.8125 9.3488 9.3487 0.2344 0.6057 0.6237 5.8042 23.2643 17.2088 54.2811 35.9201 5.1249 1.9433 6.7707 94.0082 6.4787 0.0734 59.4634 271.5877 0.0944 12.1800 8.7290 44.6857 0.1103 0.4425 11.4113 1.3934 68.1843 4.8669 22.3470 18.8936 7.2067 0.2915 14.0221 0.7528 8.4786 1.1841 0.0284 0.3544 40.9527 9.6682 0.0576 38.9982 34.3514 7.0482 31.8455 7.4769 238.9082 0.0374 0.7666 0.2188 227.1202 1.3595 0.2298 0.3841 0.0555 0.3974 0.0039 0.0153 0.0230 0.0385 0.0703 0.6362 3.0331 0.7208 5.4434 0.1662 0.8977 1.0500 0.1798 2.6222 4.4767 1.9956 1.2015 5.9272 2.0315 12.2652 11.0035 1.8738 14.6791 3.3095 5.3646 4.5946 2.2822 1.1469 27.9002 2.0449 9.9713 1.9316 1.7393 2.5780 2.0988 42.0931 3.6385 0.0631 2.0059 10.8471 3.2139 7.8932 268.6681 0.4458 52.8131 0.3809 247.2646 1.2480 4.8731 195.1407 8.6003 66.2814 62.7446 111.4076 0.6265 0.7500 0.5871 0.7500 0.7308 0.7500 0.7243 0.7500 0.2625 0.0626 0.7500 0.6504 0.7500 0.5063 0.7500 0.5954 0.7500 0.1679 0.3846 0.7500 0.3173 0.7500 0.0896 0.7500 0.7500 0.5884 0.7500 0.7476 0.7500 0.5404 0.7500 0.5855 0.7500 0.0554 0.7500 0.7499 0.7500 0.7500 0.7467 0.7500 0.6265 0.7500 0.2258 0.7500 0.2428 0.7500 0.3977 0.7500 0.6141 0.1050 0.7500 0.2298 0.7500 0.6360 0.7704 0.8571 0.7398 0.8571 0.8445 0.8571 0.8401 0.8571 0.4159 0.1178 0.8571 0.7882 0.8571 0.6723 0.8571 0.7464 0.8571 0.2875 0.5556 0.8571 0.4817 0.8571 0.1644 0.8571 0.8571 0.7409 0.8571 0.8556 0.8571 0.7016 0.8571 0.7386 0.8571 0.1050 0.8571 0.8571 0.8571 0.8571 0.8550 0.8571 0.7704 0.8571 0.3685 0.8571 0.3908 0.8571 0.5691 0.8571 0.7609 0.1901 0.8571 0.3737 0.8571 0.7775 0.22 0.01 0.00 0.24 0.03 0.00 0.17 0.00 -0.01 0.23 0.07 0.07 0.21 -0.06 -0.10 0.17 0.00 0.01 0.23 0.07 -0.07 0.21 -0.06 0.10 -0.04 0.00 0.01 -0.06 -0.02 -0.13 -0.04 0.02 0.16 -0.04 0.00 -0.01 -0.06 -0.02 0.13 -0.04 0.02 -0.16 -0.22 -0.01 0.01 -0.36 -0.01 0.00 -0.23 0.00 0.14 -0.22 -0.01 -0.01 -0.36 -0.01 0.00 -0.23 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 0.00 -0.15 -0.12 -0.04 -0.14 0.13 0.05 0.05 0.00 0.00 0.15 0.12 -0.04 0.14 -0.13 0.05 0.14 0.00 -0.01 0.30 0.21 -0.03 0.31 -0.22 0.00 -0.14 0.00 -0.01 -0.30 -0.21 -0.03 -0.31 0.22 0.00 -0.08 0.01 0.01 0.08 0.04 0.00 -0.22 -0.23 0.01 0.08 -0.01 0.01 -0.08 -0.04 0.00 0.22 0.23 0.01 0.05 0.21 0.00 0.06 0.24 0.00 -0.01 0.15 -0.04 -0.02 0.14 -0.06 -0.02 0.15 -0.13 -0.01 0.15 0.04 -0.02 0.14 0.06 -0.02 0.15 0.13 -0.05 -0.01 0.07 -0.09 -0.07 0.20 -0.09 0.06 0.16 -0.05 -0.01 -0.07 -0.09 -0.07 -0.20 -0.09 0.06 -0.16 0.03 -0.22 -0.06 0.02 -0.37 0.04 0.07 -0.18 -0.18 0.03 -0.22 0.06 0.02 -0.37 -0.04 0.07 -0.18 0.18 0.00 0.00 0.00 0.00 0.00 0.16 0.22 -0.02 -0.01 0.35 0.15 -0.06 0.35 -0.19 0.03 -0.22 0.02 -0.01 -0.35 -0.15 -0.06 -0.35 0.19 0.03 0.07 -0.01 -0.01 0.06 -0.02 -0.14 0.07 0.00 0.10 -0.07 0.01 -0.01 -0.06 0.02 -0.14 -0.07 0.00 0.10 -0.10 0.01 0.01 -0.21 0.03 -0.02 -0.11 0.01 0.14 0.10 -0.01 0.01 0.21 -0.03 -0.02 0.11 -0.01 0.14 0.22 -0.04 0.00 0.45 0.25 0.00 -0.07 -0.03 0.01 -0.17 -0.17 0.14 -0.19 0.11 -0.11 -0.07 -0.03 -0.01 -0.17 -0.17 -0.14 -0.19 0.11 0.11 -0.10 0.00 -0.01 -0.18 -0.10 0.03 -0.18 0.09 -0.07 -0.10 0.00 0.01 -0.18 -0.10 -0.03 -0.18 0.09 0.07 0.07 0.03 0.01 -0.07 0.03 -0.01 0.18 0.22 0.02 0.07 0.03 -0.01 -0.07 0.03 0.01 0.18 0.22 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.03 0.06 0.02 0.08 0.11 0.05 0.08 0.00 0.03 -0.03 -0.06 0.02 -0.08 -0.11 0.05 -0.08 0.00 0.03 -0.03 0.06 0.02 -0.06 0.02 0.04 -0.05 0.09 0.06 0.03 -0.06 0.02 0.06 -0.02 0.04 0.05 -0.09 0.06 -0.02 -0.02 -0.03 0.44 -0.05 0.03 -0.19 -0.35 -0.30 0.02 0.02 -0.03 -0.44 0.05 0.03 0.19 0.35 -0.30 -0.04 0.02 0.00 -0.06 0.00 0.00 -0.02 0.01 0.00 -0.04 -0.02 -0.03 -0.03 0.04 0.03 -0.02 0.01 0.00 -0.04 -0.02 0.03 -0.03 0.04 -0.03 0.05 -0.02 0.03 0.08 0.02 0.04 0.07 -0.05 0.04 0.05 -0.02 -0.03 0.08 0.02 -0.04 0.07 -0.05 -0.04 0.01 -0.02 0.03 -0.49 -0.06 0.01 0.19 0.32 0.30 0.01 -0.02 -0.03 -0.49 -0.06 -0.01 0.19 0.32 -0.30 0.00 0.00 -0.05 0.00 0.00 -0.13 0.01 0.14 0.03 -0.02 0.11 0.06 -0.01 0.17 0.10 -0.01 -0.14 0.03 0.02 -0.11 0.06 0.01 -0.17 0.10 0.04 0.11 0.05 0.06 0.13 0.13 0.07 0.09 0.15 -0.04 -0.11 0.05 -0.06 -0.13 0.13 -0.07 -0.09 0.15 0.00 -0.10 -0.08 -0.42 -0.29 0.02 0.14 0.16 0.05 0.00 0.10 -0.08 0.42 0.29 0.02 -0.14 -0.16 0.05 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.02 0.10 0.01 0.03 0.10 0.01 0.01 0.08 0.00 0.02 -0.10 0.01 0.03 -0.10 0.01 0.01 -0.08 -0.03 -0.02 0.22 -0.04 -0.05 0.25 -0.04 0.00 0.23 -0.03 -0.02 -0.22 -0.04 -0.05 -0.25 -0.04 0.00 -0.23 0.01 0.01 0.28 0.31 0.10 0.24 -0.09 -0.18 0.15 0.01 0.01 -0.28 0.31 0.10 -0.24 -0.09 -0.18 -0.15 0.01 0.22 0.00 -0.10 0.09 0.00 0.00 -0.02 -0.15 0.00 0.00 -0.30 0.00 -0.05 -0.34 0.00 -0.02 0.15 0.00 0.00 0.30 0.00 -0.05 0.34 -0.01 -0.17 -0.06 -0.01 -0.16 -0.10 -0.02 -0.16 -0.12 -0.01 -0.17 0.06 -0.01 -0.16 0.10 -0.02 -0.16 0.12 0.01 0.05 0.08 0.13 0.28 -0.07 -0.02 0.02 0.16 0.01 0.05 -0.08 0.13 0.28 0.07 -0.02 0.02 -0.16 0.00 0.00 0.27 0.00 0.00 0.41 -0.01 -0.13 0.16 -0.01 -0.13 0.21 -0.03 -0.09 0.22 0.01 0.13 0.16 0.01 0.13 0.21 0.03 0.09 0.22 0.01 0.06 -0.09 0.01 0.06 -0.16 0.02 0.03 -0.17 -0.01 -0.06 -0.09 -0.01 -0.06 -0.16 -0.02 -0.03 -0.17 -0.01 0.01 -0.20 -0.13 -0.16 -0.09 0.01 0.05 -0.23 0.01 -0.01 -0.20 0.13 0.16 -0.09 -0.01 -0.05 -0.23 -0.04 -0.05 0.00 0.44 0.55 0.00 -0.03 0.01 -0.01 0.16 0.25 0.00 0.16 -0.24 -0.01 -0.03 0.01 0.01 0.16 0.25 0.00 0.16 -0.24 0.01 -0.02 -0.01 -0.01 0.10 0.15 0.06 0.09 -0.16 -0.05 -0.02 -0.01 0.01 0.10 0.15 -0.06 0.09 -0.16 0.05 0.00 -0.01 0.01 0.03 0.03 -0.02 0.04 0.06 -0.01 0.00 -0.01 -0.01 0.03 0.03 0.02 0.04 0.06 0.01 0.00 0.00 0.01 0.00 0.00 -0.06 -0.04 0.00 0.00 0.17 0.27 0.11 0.15 -0.27 -0.11 0.04 0.00 0.00 -0.17 -0.27 0.11 -0.15 0.27 -0.11 -0.04 0.00 0.00 0.18 0.29 0.09 0.16 -0.29 -0.10 0.04 0.00 0.00 -0.18 -0.29 0.09 -0.16 0.29 -0.10 0.00 -0.01 0.00 0.06 0.02 -0.01 0.10 0.13 -0.06 0.00 0.01 0.00 -0.06 -0.02 -0.01 -0.10 -0.13 -0.06 -0.07 -0.04 0.00 0.31 0.43 0.00 0.02 0.02 -0.02 -0.06 -0.08 -0.18 -0.03 0.11 0.17 0.02 0.02 0.02 -0.06 -0.08 0.18 -0.03 0.11 -0.17 0.05 -0.02 -0.01 -0.16 -0.29 -0.06 -0.14 0.26 0.06 0.05 -0.02 0.01 -0.16 -0.29 0.06 -0.14 0.26 -0.06 0.00 0.02 0.00 -0.09 -0.01 0.00 -0.13 -0.18 0.11 0.00 0.02 0.00 -0.09 -0.01 0.00 -0.13 -0.18 -0.11 0.00 0.00 -0.01 0.00 0.00 -0.05 -0.03 -0.03 -0.02 0.07 0.10 -0.01 0.05 -0.16 -0.08 0.03 0.03 -0.02 -0.07 -0.10 -0.01 -0.05 0.16 -0.08 0.00 0.02 0.02 -0.01 -0.01 0.12 -0.03 0.04 -0.15 0.00 -0.02 0.02 0.01 0.01 0.12 0.03 -0.04 -0.15 0.05 0.06 -0.01 -0.30 -0.27 0.18 -0.24 -0.37 0.11 -0.05 -0.06 -0.01 0.30 0.27 0.18 0.24 0.37 0.11 -0.03 -0.03 0.00 0.05 0.07 0.00 0.03 0.03 0.01 -0.06 -0.09 -0.04 -0.04 0.15 0.13 0.03 0.03 -0.01 -0.06 -0.09 0.04 -0.04 0.15 -0.13 0.01 -0.01 -0.02 -0.01 -0.03 -0.12 0.01 0.01 0.18 0.01 -0.01 0.02 -0.01 -0.03 0.12 0.01 0.01 -0.18 -0.05 -0.06 0.01 0.30 0.27 -0.17 0.23 0.36 -0.09 -0.05 -0.06 -0.01 0.30 0.27 0.17 0.23 0.36 0.09 0.00 0.00 0.05 0.00 0.00 -0.15 -0.03 0.13 0.07 0.06 0.26 0.07 0.07 0.00 0.10 0.03 -0.13 0.07 -0.06 -0.26 0.07 -0.07 0.00 0.10 0.02 -0.13 -0.04 -0.05 -0.24 0.13 -0.07 -0.02 -0.11 -0.02 0.13 -0.04 0.05 0.24 0.13 0.07 0.02 -0.11 0.01 0.02 -0.06 -0.05 0.29 -0.26 -0.13 -0.16 0.25 -0.01 -0.02 -0.06 0.05 -0.29 -0.26 0.13 0.16 0.25 0.02 0.07 0.00 -0.06 -0.03 0.00 -0.02 0.05 0.16 0.05 0.15 0.29 0.04 -0.01 0.20 -0.02 0.05 -0.16 0.05 0.15 -0.29 0.04 -0.01 -0.20 0.01 -0.13 0.00 -0.02 -0.18 0.17 -0.04 -0.08 -0.09 0.01 -0.13 0.00 -0.02 -0.18 -0.17 -0.04 -0.08 0.09 0.01 0.03 -0.09 -0.02 0.29 -0.29 -0.09 -0.08 0.18 0.01 0.03 0.09 -0.02 0.29 0.29 -0.09 -0.08 -0.18 -0.02 0.17 0.00 0.10 0.34 0.00 0.01 -0.12 0.10 -0.01 -0.15 -0.17 0.00 -0.09 0.16 0.01 -0.12 -0.10 -0.01 -0.15 0.17 0.00 -0.09 -0.16 0.00 -0.02 0.07 0.01 0.01 -0.27 0.04 -0.08 0.11 0.00 -0.02 -0.07 0.01 0.01 0.27 0.04 -0.08 -0.11 -0.01 0.05 -0.04 0.00 -0.22 0.15 0.09 0.17 -0.33 -0.01 0.05 0.04 0.00 -0.22 -0.15 0.09 0.17 0.33 0.00 0.00 -0.02 0.00 0.00 0.12 0.05 -0.01 -0.03 -0.07 -0.16 -0.05 -0.05 0.10 -0.22 -0.05 0.01 -0.03 0.07 0.16 -0.05 0.05 -0.10 -0.22 -0.04 -0.11 0.19 0.08 0.06 0.21 0.07 -0.22 0.36 0.04 0.11 0.19 -0.08 -0.06 0.21 -0.07 0.22 0.36 0.01 0.12 -0.14 -0.05 0.02 -0.09 0.00 0.10 -0.23 -0.01 -0.12 -0.14 0.05 -0.02 -0.09 0.00 -0.10 -0.23 -0.01 -0.10 0.00 0.00 -0.10 0.00 0.02 0.01 -0.10 -0.05 -0.08 -0.15 -0.02 0.02 -0.24 0.02 0.01 0.10 -0.05 -0.08 0.15 -0.02 0.02 0.24 -0.01 -0.06 0.18 0.05 0.02 0.33 0.03 -0.07 0.39 -0.01 -0.06 -0.18 0.05 0.02 -0.33 0.03 -0.07 -0.39 0.00 0.09 -0.12 -0.01 0.12 -0.15 -0.01 0.09 -0.12 0.00 0.09 0.12 -0.01 0.12 0.15 -0.01 0.09 0.12 0.00 0.00 0.01 0.00 0.00 0.24 0.09 0.08 0.02 -0.08 -0.14 0.25 -0.09 0.30 -0.14 -0.09 -0.08 0.02 0.08 0.14 0.25 0.09 -0.30 -0.14 -0.08 -0.05 -0.07 0.07 0.15 -0.19 0.06 -0.25 -0.16 0.08 0.05 -0.07 -0.07 -0.15 -0.19 -0.06 0.25 -0.16 0.04 0.01 0.04 -0.11 -0.17 0.14 -0.04 -0.11 -0.03 -0.04 -0.01 0.04 0.11 0.17 0.14 0.04 0.11 -0.03 -0.05 -0.07 0.00 0.03 0.02 0.00 0.08 0.11 0.01 -0.08 -0.09 0.10 -0.06 0.31 0.06 0.08 0.11 -0.01 -0.08 -0.09 -0.10 -0.06 0.31 -0.06 -0.09 -0.09 -0.03 0.07 0.13 -0.30 0.08 -0.32 0.01 -0.09 -0.09 0.03 0.07 0.13 0.30 0.08 -0.32 -0.01 0.04 0.04 0.02 -0.13 -0.20 0.16 -0.03 -0.08 -0.13 0.04 0.04 -0.02 -0.13 -0.20 -0.16 -0.03 -0.08 0.13 0.00 0.00 0.05 0.00 0.00 0.39 0.02 -0.01 -0.06 -0.02 -0.08 0.24 -0.05 0.05 -0.26 -0.02 0.01 -0.06 0.02 0.08 0.24 0.05 -0.05 -0.26 0.00 0.05 0.00 0.01 0.05 0.37 -0.02 0.09 -0.06 0.00 -0.05 0.00 -0.01 -0.05 0.37 0.02 -0.09 -0.06 0.00 -0.03 -0.01 0.04 0.20 -0.17 -0.04 -0.06 0.22 0.00 0.03 -0.01 -0.04 -0.20 -0.17 0.04 0.06 0.22 0.00 0.00 0.29 0.00 0.00 0.25 -0.03 0.11 -0.14 0.00 0.17 -0.52 0.02 0.01 -0.18 0.03 -0.11 -0.14 0.00 -0.17 -0.52 -0.02 -0.01 -0.18 0.01 0.00 0.00 0.00 0.00 -0.14 -0.01 0.04 0.07 -0.01 0.00 0.00 0.00 0.00 -0.14 0.01 -0.04 0.07 0.00 0.01 0.02 -0.01 -0.12 0.11 0.03 0.05 -0.11 0.00 -0.01 0.02 0.01 0.12 0.11 -0.03 -0.05 -0.11 -0.09 0.06 0.00 0.10 0.29 0.00 0.10 -0.07 0.01 -0.08 -0.32 0.14 -0.07 0.16 -0.11 0.10 -0.07 -0.01 -0.08 -0.32 -0.14 -0.07 0.16 0.11 -0.06 0.05 -0.01 0.05 0.19 0.32 0.02 -0.07 -0.13 -0.06 0.05 0.01 0.05 0.19 -0.32 0.02 -0.07 0.13 0.01 -0.03 -0.01 0.00 0.15 -0.13 -0.05 -0.10 0.20 0.01 -0.03 0.01 0.00 0.15 0.13 -0.05 -0.10 -0.20 0.00 0.00 0.02 0.00 0.00 0.02 0.01 -0.02 -0.04 -0.01 -0.04 -0.17 0.02 0.03 0.46 -0.01 0.02 -0.04 0.01 0.04 -0.17 -0.02 -0.03 0.46 -0.08 0.02 -0.03 0.06 0.21 0.09 0.05 -0.11 0.29 0.08 -0.02 -0.03 -0.06 -0.21 0.09 -0.05 0.11 0.29 0.04 -0.01 0.00 -0.06 0.11 -0.10 -0.07 -0.16 0.17 -0.04 0.01 0.00 0.06 -0.11 -0.10 0.07 0.16 0.17 -0.05 -0.02 0.00 0.04 0.08 0.00 0.02 0.03 0.02 -0.02 -0.03 0.21 -0.03 0.04 -0.40 0.02 0.03 -0.02 -0.02 -0.03 -0.21 -0.03 0.04 0.40 0.06 -0.02 0.04 -0.04 -0.17 0.02 -0.05 0.07 -0.39 0.06 -0.02 -0.04 -0.04 -0.17 -0.02 -0.05 0.07 0.39 -0.04 0.01 0.00 0.06 -0.11 0.10 0.07 0.16 -0.16 -0.04 0.01 0.00 0.06 -0.11 -0.10 0.07 0.16 0.16 0.00 0.00 0.00 0.00 0.00 0.11 -0.05 0.00 -0.03 0.04 0.11 0.38 0.00 -0.08 -0.09 0.05 0.00 -0.03 -0.04 -0.11 0.38 0.00 0.08 -0.09 0.03 -0.01 -0.02 -0.02 -0.05 -0.28 0.02 0.06 0.48 -0.03 0.01 -0.02 0.02 0.05 -0.28 -0.02 -0.06 0.48 0.02 0.01 0.00 -0.02 -0.01 0.01 -0.02 -0.05 0.02 -0.02 -0.01 0.00 0.02 0.01 0.01 0.02 0.05 0.02 -0.04 0.02 0.00 0.02 0.10 0.00 -0.02 -0.02 0.00 0.02 0.02 0.37 -0.02 -0.05 -0.30 -0.02 -0.02 0.00 0.02 0.02 -0.37 -0.02 -0.05 0.30 0.02 0.01 -0.02 -0.02 -0.02 -0.28 0.03 0.06 0.40 0.02 0.01 0.02 -0.02 -0.02 0.28 0.03 0.06 -0.40 0.02 0.00 0.00 -0.02 0.04 -0.04 -0.03 -0.08 0.08 0.02 0.00 0.00 -0.02 0.04 0.04 -0.03 -0.08 -0.08 0.00 0.00 -0.01 0.00 0.00 0.30 -0.01 0.01 -0.08 0.02 0.05 0.25 0.03 0.02 0.42 0.01 -0.01 -0.08 -0.02 -0.05 0.25 -0.03 -0.02 0.42 0.03 -0.05 -0.01 0.00 -0.10 0.26 -0.03 0.02 -0.10 -0.03 0.05 -0.01 0.00 0.10 0.26 0.03 -0.02 -0.10 -0.03 0.03 0.01 0.02 -0.16 0.15 0.05 0.13 -0.20 0.03 -0.03 0.01 -0.02 0.16 0.15 -0.05 -0.13 -0.20 0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.02 0.07 -0.04 -0.02 -0.39 0.01 -0.05 -0.29 0.00 0.02 -0.07 -0.04 -0.02 0.39 0.01 -0.05 0.29 -0.02 0.04 0.06 -0.02 0.07 -0.36 0.01 -0.05 -0.15 -0.02 0.04 -0.06 -0.02 0.07 0.36 0.01 -0.05 0.15 0.02 -0.03 -0.02 -0.01 0.16 -0.16 -0.04 -0.10 0.17 0.02 -0.03 0.02 -0.01 0.16 0.16 -0.04 -0.10 -0.17 0.00 0.00 -0.01 0.00 0.00 0.21 -0.01 0.01 -0.06 0.00 0.01 0.13 0.02 -0.02 0.22 0.01 -0.01 -0.06 0.00 -0.01 0.13 -0.02 0.02 0.22 -0.01 0.02 0.12 -0.04 0.02 -0.46 0.00 -0.05 -0.35 0.01 -0.02 0.12 0.04 -0.02 -0.46 0.00 0.05 -0.35 0.01 -0.02 -0.02 0.01 0.13 -0.13 -0.02 -0.06 0.13 -0.01 0.02 -0.02 -0.01 -0.13 -0.13 0.02 0.06 0.13 0.00 0.02 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.11 0.05 0.04 0.32 -0.02 0.05 0.33 0.00 -0.02 0.11 0.05 0.04 -0.32 -0.02 0.05 -0.33 0.00 0.02 0.11 -0.03 0.01 -0.36 0.00 -0.04 -0.31 0.00 0.02 -0.11 -0.03 0.01 0.36 0.00 -0.04 0.31 0.01 -0.02 -0.02 0.02 0.09 -0.10 -0.01 -0.03 0.10 0.01 -0.02 0.02 0.02 0.09 0.10 -0.01 -0.03 -0.10 0.00 0.00 0.02 0.00 0.00 -0.17 0.01 -0.05 -0.01 0.25 0.29 0.02 -0.25 0.34 0.00 -0.01 0.05 -0.01 -0.25 -0.29 0.02 0.25 -0.34 0.00 0.00 0.03 0.01 -0.17 -0.21 0.03 0.18 -0.22 0.00 0.00 -0.03 0.01 0.17 0.21 0.03 -0.18 0.22 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 0.01 0.03 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.15 -0.18 0.05 0.16 -0.20 0.03 0.00 0.03 0.00 -0.15 -0.18 -0.05 0.16 -0.20 -0.03 0.00 -0.05 0.00 0.26 0.33 -0.06 -0.28 0.34 -0.03 0.00 -0.05 0.00 0.26 0.33 0.06 -0.28 0.34 0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 0.03 0.00 0.00 -0.11 0.00 0.00 0.86 -0.04 0.01 0.06 0.05 0.15 -0.27 -0.04 0.00 -0.04 0.04 -0.01 0.06 -0.05 -0.15 -0.27 0.04 0.00 -0.04 0.00 0.01 -0.01 -0.05 -0.06 -0.02 0.05 -0.06 0.05 0.00 -0.01 -0.01 0.05 0.06 -0.02 -0.05 0.06 0.05 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.04 0.00 -0.18 -0.22 0.02 0.18 -0.22 0.00 0.00 -0.04 0.00 0.18 0.22 0.02 -0.18 0.22 0.00 0.00 0.05 -0.01 -0.25 -0.31 0.05 0.26 -0.32 0.03 0.00 -0.05 -0.01 0.25 0.31 0.05 -0.26 0.32 0.03 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 -0.05 0.01 0.27 0.32 -0.07 -0.27 0.34 -0.06 0.00 -0.05 -0.01 0.27 0.32 0.07 -0.27 0.34 0.06 0.00 -0.03 0.00 0.15 0.19 -0.01 -0.16 0.19 0.00 0.00 -0.03 0.00 0.15 0.19 0.01 -0.16 0.19 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.01 -0.01 -0.01 0.00 0.02 0.03 -0.02 -0.02 0.00 0.03 0.01 0.01 0.00 -0.02 -0.03 -0.02 0.02 0.00 0.03 -0.02 0.02 -0.05 0.35 -0.27 0.21 0.01 0.12 0.48 0.02 -0.02 -0.05 -0.35 0.27 0.21 -0.01 -0.12 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.03 0.02 0.02 0.00 -0.03 0.01 0.01 0.00 -0.02 -0.03 -0.02 0.02 0.00 0.03 0.02 -0.02 0.05 -0.35 0.27 -0.21 -0.01 -0.12 -0.48 0.02 -0.02 -0.05 -0.35 0.27 0.21 -0.01 -0.12 0.48 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.04 0.00 -0.16 0.10 0.00 0.54 0.37 -0.05 0.03 0.04 0.00 0.16 -0.10 0.00 -0.54 -0.37 -0.05 0.01 0.01 0.00 0.00 0.01 0.00 -0.13 -0.10 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.13 0.10 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.04 0.00 -0.11 0.07 0.00 0.52 0.36 -0.05 -0.03 -0.04 0.00 -0.11 0.07 0.00 0.52 0.36 0.05 0.02 0.01 0.00 0.02 -0.01 0.00 -0.22 -0.16 0.02 0.02 0.01 0.00 0.02 -0.01 0.00 -0.22 -0.16 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.11 0.08 0.00 0.10 0.07 -0.01 0.00 0.01 0.00 0.11 -0.08 0.00 -0.10 -0.07 -0.01 -0.03 -0.04 0.00 -0.17 0.11 0.00 0.53 0.37 -0.05 0.03 0.04 0.00 0.17 -0.11 0.00 -0.53 -0.37 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.11 0.07 0.00 0.20 0.14 -0.02 -0.01 -0.02 0.00 -0.11 0.07 0.00 0.20 0.14 0.02 -0.03 -0.04 0.00 -0.18 0.12 0.01 0.50 0.35 -0.05 -0.03 -0.04 0.00 -0.18 0.12 -0.01 0.50 0.35 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.00 0.46 -0.34 -0.01 0.11 0.09 -0.01 0.05 -0.02 0.00 -0.46 0.34 -0.01 -0.11 -0.09 -0.01 0.03 -0.02 0.00 -0.31 0.22 0.01 -0.01 -0.02 0.00 -0.03 0.02 0.00 0.31 -0.22 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.04 0.02 0.00 0.43 -0.32 -0.01 0.05 0.05 -0.01 -0.04 0.02 0.00 0.43 -0.32 0.01 0.05 0.05 0.01 0.03 -0.02 0.00 -0.36 0.26 0.01 -0.05 -0.05 0.01 0.03 -0.02 0.00 -0.36 0.26 -0.01 -0.05 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 0.00 0.27 -0.20 -0.01 0.12 0.09 -0.01 0.03 -0.01 0.00 -0.27 0.20 -0.01 -0.12 -0.09 -0.01 -0.05 0.02 0.00 0.46 -0.33 -0.02 0.16 0.13 -0.01 0.05 -0.02 0.00 -0.46 0.33 -0.02 -0.16 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.04 0.01 0.00 0.34 -0.26 -0.01 0.12 0.09 -0.01 -0.04 0.01 0.00 0.34 -0.26 0.01 0.12 0.09 0.01 -0.05 0.02 0.00 0.41 -0.30 -0.02 0.15 0.12 -0.01 -0.05 0.02 0.00 0.41 -0.30 0.02 0.15 0.12 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.03 0.05 -0.26 -0.36 -0.46 0.29 -0.03 0.03 0.00 -0.03 0.05 -0.26 0.36 -0.46 0.29 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.03 -0.05 0.26 0.36 0.46 -0.30 0.03 0.03 0.00 -0.03 0.05 -0.26 0.36 -0.46 0.30 0.03 -0.05 0.05 0.00 0.78 -0.62 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 -0.04 -0.03 -0.04 0.32 0.45 -0.38 0.22 -0.04 -0.03 0.04 -0.03 0.04 -0.32 0.45 0.38 -0.22 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 0.04 0.03 0.04 -0.32 -0.45 0.38 -0.22 0.04 -0.03 0.04 -0.03 0.04 -0.32 0.45 0.38 -0.22 -0.04 7 1 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 1 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 1 14.00307 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 14.00307 1.00783 1.00783 14.00307 1.00783 1.00783 103.11095 126.24862 2357.16387 2422.97924 0.0 -0.08632 0.99627 0.0 0.99627 0.08632 1.0 0.0 0.0 asymmetric 1 0.68606 0.03674 0.03575 14.29514 0.76564 0.74484 524067.4 94.42 123.77 159.75 226.92 259.05 386.02 399.82 436.82 502.70 698.05 818.43 1231.40 1241.42 1285.44 1382.15 1394.93 1494.83 1560.82 1645.41 1682.42 1699.01 1730.62 1787.31 1791.54 1808.22 1987.93 2022.16 2049.15 2074.07 2094.19 2129.17 2189.76 2281.06 2311.59 2382.57 2393.01 2395.59 2403.34 2411.65 2646.81 2647.03 4538.98 4548.20 4562.71 4565.94 4610.34 4619.12 4647.89 4652.10 5361.93 5361.95 5368.68 5481.66 5481.67 0.199607 0.208546 0.209490 0.165654 -322.151802 -322.142863 -322.141919 -322.185755 130.864 30.171 92.261 0.000 0.000 0.000 0.889 2.981 39.809 0.889 2.981 28.069 129.087 24.209 24.383 1 0.597 1.971 4.281 2 0.601 1.959 3.749 3 0.607 1.940 3.251 4 0.621 1.894 2.577 5 0.629 1.867 2.328 6 0.673 1.731 1.607 7 0.679 1.714 1.547 8 0.695 1.667 1.397 9 0.727 1.576 1.169 10 0.841 1.283 0.696 11 0.925 1.099 0.506 0.637933e-76 -76.195225 -175.445989 0.414297e+16 15.617312 35.960190 0.509956e-89 -89.292467 -205.603503 1 0.314464e+01 0.497572 1.145701 2 0.239177e+01 0.378719 0.872033 3 0.184427e+01 0.265825 0.612084 4 0.128270e+01 0.108126 0.248970 5 0.111552e+01 0.047478 0.109323 6 0.720951e+00 -0.142094 -0.327184 7 0.692626e+00 -0.159501 -0.367265 8 0.625111e+00 -0.204043 -0.469826 9 0.528260e+00 -0.277153 -0.638167 10 0.343188e+00 -0.464468 -1.069477 11 0.270872e+00 -0.567235 -1.306108 0.331185e+03 2.520070 5.802676 1 0.368415e+01 0.566337 1.304039 2 0.294347e+01 0.468860 1.079590 3 0.241085e+01 0.382170 0.879978 4 0.187671e+01 0.273397 0.629520 5 0.172245e+01 0.236147 0.543749 6 0.137737e+01 0.139049 0.320173 7 0.135424e+01 0.131697 0.303243 8 0.130048e+01 0.114103 0.262731 9 0.122736e+01 0.088973 0.204869 10 0.110645e+01 0.043931 0.101154 11 0.106866e+01 0.028839 0.066404 0.100000e+01 0.000000 0.000000 0.411540e+08 7.614412 17.532832 0.303969e+06 5.482829 12.624681 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3361 1.3079 0.0000 1.8697 -44.6921 -46.7017 -40.0380 -4.9436 0.0000 0.0000 -0.8815 -2.8911 3.7726 -4.9436 0.0000 0.0000 2.0411 1.1518 0.0000 1.1079 -0.2707 0.0000 35.8470 29.8558 0.0000 0.0000 -77.9200 -139.3701 -1493.6961 -1.9911 0.0000 -2.7805 0.0000 0.0000 0.0000 -32.4289 -301.0730 -323.7390 0.0000 0.0000 -44.6482 (A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A') (A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') GINC-CL056 CPYE 2010-05-15T00:00:00.000 1 NHEt2NH2NH2_Cs_3 0 1 H1N1=1.0029619 C1N=1.4502473 H1AC=1.08727445 H1BC=1.09121438 C3C=1.52265111 H3AC=1.08659155 H3BC=1.08977573 N2C=1.45527342 H2NAN=1.00137435 H2NBN=1.00238402 C1NH=109.10878006 H1ACN=107.92694107 H1BCN=113.26940831 C3CN=110.78675844 H3ACC=109.20183365 H3BCC=108.73103345 N2CC=110.20305629 H2NANC=110.74438848 H2NBNC=110.53914389 C1NHX=117.30632778 H1ACNH=180.01395045 H1BCNH=62.11038876 C3CNH=-60.64822206 H3ACCN=62.28246085 H3BCCN=-54.06265924 N2CCN=180.38994185 H2NANCC=187.49792912 H2NBNCC=69.44440523 Version=AM64L-G03RevD.02 State=1-A' HF=-322.3514084 RMSD=1.571e-09 RMSF=2.665e-05 ZeroPoint=0.1996067 Thermal=0.2085456 Dipole=0.7285233,0.,-0.1016801 DipoleDeriv=-0.6843955,0.,-0.044988,0.,-0.9715724,0.,-0.0412156,0.,-0.2307636,0.2625821,0.,0.0712427,0.,0.1062696,0.,-0.0344424,0.,-0.01693,0.4121268,0.1533622,-0.0653535,0.115612,0.5479443,0.0578366,-0.0203704,0.2332446,0.3202694,0.0157259,-0.0145623,0.01145,0.0046126,-0.0083139,0.0210667,-0.0104427,-0.0106525,-0.2041463,-0.2331271,-0.0670268,0.0364856,0.0085333,-0.0759837,-0.01149,0.0665773,-0.0192516,-0.0082724,0.4121268,-0.153362,-0.0653535,-0.1156121,0.5479444,-0.0578366,-0.0203705,-0.2332447,0.3202694,0.0157259,0.0145623,0.01145,-0.0046126,-0.0083139,-0.0210667,-0.0104427,0.0106526,-0.2041463,-0.2331271,0.0670267,0.0364856,-0.0085333,-0.0759837,0.0114901,0.0665773,0.0192516,-0.0082724,0.4143968,0.0420372,-0.0533506,0.1348983,0.5382281,0.0858016,0.0069344,0.1236865,0.3473747,0.0204555,-0.01169,0.0080631,0.0010229,-0.0140048,-0.0089477,-0.0159449,0.0005651,-0.2166244,-0.2506427,-0.0450769,0.0290065,-0.045331,-0.0712179,-0.0183663,0.059482,-0.0135413,-0.0058439,0.4143968,-0.0420372,-0.0533507,-0.1348982,0.538228,-0.0858015,0.0069342,-0.1236867,0.3473747,0.0204555,0.01169,0.0080631,-0.0010229,-0.0140048,0.0089477,-0.0159448,-0.000565,-0.2166244,-0.2506427,0.0450769,0.0290065,0.0453309,-0.0712178,0.0183663,0.059482,0.0135413,-0.0058439,-0.6534908,-0.2059884,0.0124373,-0.1223758,-0.6668245,-0.0889074,0.0083489,-0.0640652,-0.2756841,0.2137351,0.1816039,-0.0994251,0.0495515,0.0360327,0.0177885,-0.0662055,-0.0265445,0.1633813,0.271727,0.0093387,0.1075594,-0.0277555,0.1467909,0.0121153,0.0094499,-0.0329802,0.0033925,-0.6534909,0.2059882,0.0124373,0.1223757,-0.6668245,0.0889074,0.0083489,0.0640653,-0.2756841,0.2137352,-0.1816038,-0.099425,-0.0495515,0.0360328,-0.0177885,-0.0662054,0.0265446,0.1633814,0.2717271,-0.0093386,0.1075595,0.0277555,0.1467909,-0.0121153,0.0094499,0.0329801,0.0033925 Polar=50.2826534,-0.0000003,74.3818843,2.3844175,-0.0000003,56.9694511 PolarDeriv=0.8515055,0.0000013,6.4264162,0.623715,0.,0.7113174,0.0000009,2.8930002,0.,-0.0000007,1.5077632,0.,-0.0249046,0.0000015,1.3345275,-0.0939091,-0.0000009,-6.1055903,0.5005684,-0.0000005,-0.4362766,1.2020182,0.0000004,-0.20419,0.,-0.1552349,0.0000006,0.0000003,1.1988024,0.0000001,0.0597841,-0.0000003,1.1454507,1.1826601,0.0000001,7.1841009,5.9803701,1.4918162,-5.1367961,-1.4795486,0.0208692,-0.4471769,2.0378872,-2.3358663,-0.4385903,-0.2246262,-1.5888507,-0.1816764,-1.9709938,0.4285753,-2.7981508,0.6559044,0.283774,6.3074738,-0.7550285,-0.2316316,1.0598462,-1.4506653,0.0517344,0.0584902,-0.026405,0.3592097,0.2109415,0.0179265,-1.9426684,-0.2337445,-0.1347107,-0.0104825,-0.9251371,-0.4463447,-0.1525081,-7.4988518,-8.0951801,-1.3832762,-1.0812197,1.0930101,-0.0396418,-0.327375,-0.8912477,-2.0615834,-1.0861266,0.0341386,0.7467766,0.0304044,1.248352,-0.0924016,1.0340814,-1.9118447,-0.3288228,0.098673,5.9803775,-1.4918221,-5.1367986,-1.4795454,-0.0208706,-0.447175,-2.0378855,-2.3358692,0.4385864,0.2246265,-1.5888526,0.1816763,-1.9709973,-0.4285758,-2.7981427,0.655903,-0.2837736,6.307475,-0.7550295,0.2316307,1.0598483,-1.4506658,-0.0517341,0.0584915,0.0264049,0.3592094,-0.210938,-0.0179262,-1.9426692,0.2337451,-0.1347117,0.0104837,-0.9251378,-0.4463447,0.1525066,-7.4988518,-8.0951779,1.3832758,-1.0812194,1.0930094,0.0396419,-0.3273764,0.8912459,-2.0615843,1.0861255,-0.0341388,0.7467763,-0.030404,1.2483537,0.0924005,1.0340809,-1.911844,0.3288231,0.098674,-5.9090568,-0.8815994,5.4831075,1.5278393,0.0694437,0.7206326,-2.4581709,2.4542993,-1.3142147,0.2049561,1.9008931,0.2853451,1.8325992,-0.4224773,2.6655965,-0.4598014,0.0183981,-6.7955768,0.774216,-0.0517965,-1.0505822,1.6281225,-0.1314562,-0.0468878,0.0103538,-0.3568909,-0.2797251,-0.0680111,2.0361244,-0.2767463,0.1797825,-0.0273381,0.7218183,0.4354191,-0.6660202,8.4101104,8.9160611,0.5160851,0.4893705,-0.9889679,0.1833905,0.3004377,0.8870831,2.1932823,0.996876,0.0507262,-0.6954718,-0.0634956,-1.1712424,0.1876486,-0.8557853,1.9930167,0.0521634,0.0522165,-5.9090633,0.8816033,5.4831136,1.5278373,-0.0694443,0.720631,2.4581694,2.4543009,1.3142161,-0.2049564,1.9008952,-0.2853473,1.8326016,0.4224754,2.6655906,-0.4598011,-0.0183979,-6.7955783,0.7742169,0.0517971,-1.0505815,1.6281229,0.1314573,-0.0468877,-0.0103536,-0.3568912,0.2797248,0.0680108,2.0361238,0.276747,0.1797821,0.0273372,0.7218178,0.435419,0.6660194,8.4101099,8.9160605,-0.5160836,0.4893688,-0.9889677,-0.183391,0.3004381,-0.8870846,2.1932836,-0.9968752,-0.0507264,-0.6954713,0.0634959,-1.1712421,-0.1876471,-0.8557847,1.9930172,-0.0521624,0.0522167,-2.8147979,-0.6628835,-6.9355357,-0.6464222,0.0528931,-2.1665596,0.3227974,-3.9622912,0.4666417,0.1730588,-2.3609895,0.5563829,-0.2785257,0.5134822,-2.6444909,-1.3451661,1.5397297,5.6730841,1.1887798,-2.2390648,3.476151,0.8618453,-0.6648317,0.5717922,-0.1729997,1.9299801,-9.1337008,-0.4042354,2.0908038,-0.6914772,0.1778566,-0.2969003,2.6759375,0.7150084,-2.218709,0.9062531,0.0385989,-0.4944292,0.700588,-1.4580798,0.2359301,1.0830829,0.0457766,0.4109779,-0.794719,0.0492025,-1.5399,-0.6028231,0.0994433,-0.1722853,-1.1138581,-0.180567,-2.2815682,-7.6926381,-2.8147973,0.6628857,-6.9355369,-0.6464222,-0.0528932,-2.1665591,-0.322797,-3.9622892,-0.4666373,-0.1730589,-2.3609889,-0.5563839,-0.2785274,-0.5134796,-2.6444938,-1.3451669,-1.5397279,5.6730839,1.1887787,2.2390631,3.47615,0.861845,0.664831,0.5717921,0.1730012,1.9299797,9.1336986,0.4042363,2.0908039,0.6914778,0.1778575,0.2968996,2.6759381,0.7150085,2.2187081,0.9062532,0.038598,0.4944283,0.7005852,-1.4580803,-0.2359291,1.0830824,-0.0457765,0.4109777,0.7947152,-0.0492025,-1.5399003,0.6028239,0.0994435,0.1722848,-1.1138574,-0.180567,2.2815685,-7.6926379 HyperPolar=10.3001796,-0.0000175,18.0610609,0.0000373,5.2983081,-0.0000081,19.1314982,8.1069045,-0.0000007,-19.364015 PG=CS [SG(H1N1),X(C4H12N2)] NImag=0 1 H1N1 1 1. 2 90. 1 C1N 2 C1NH 3 C1NHX 0 4 H1AC 1 H1ACN 2 H1ACNH 0 4 H1BC 1 H1BCN 2 H1BCNH 0 1 C1N 2 C1NH 3 -C1NHX 0 7 H1AC 1 H1ACN 2 -H1ACNH 0 7 H1BC 1 H1BCN 2 -H1BCNH 0 4 C3C 1 C3CN 2 C3CNH 0 10 H3AC 4 H3ACC 1 H3ACCN 0 10 H3BC 4 H3BCC 1 H3BCCN 0 7 C3C 1 C3CN 2 -C3CNH 0 13 H3AC 7 H3ACC 1 -H3ACCN 0 13 H3BC 7 H3BCC 1 -H3BCCN 0 10 N2C 4 N2CC 1 N2CCN 0 16 H2NAN 10 H2NANC 4 H2NANCC 0 16 H2NBN 10 H2NBNC 4 H2NBNCC 0 13 N2C 7 N2CC 1 -N2CCN 0 19 H2NAN 13 H2NANC 7 -H2NANCC 0 19 H2NBN 13 H2NBNC 7 -H2NBNCC 0 Gaussian 03 15-May-2010 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=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0629 AuxInfo=1/0/N:3;6;9;12;1;15;18;2;4;5;7;8;10;11;13;14;16;17;19;20/rA:20nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.0555,.3884,0;-.8495,1.0013,0;-.0639,-.3993,1.2176;.803,-1.0552,1.1978;-.9412,-1.0416,1.3095;-.0639,-.3993,-1.2176;.803,-1.0552,-1.1978;-.9412,-1.0416,-1.3095;.0208,.4999,2.4435;-.853,1.145,2.4745;.8908,1.1483,2.3425;.0208,.4999,-2.4435;-.853,1.145,-2.4745;.8908,1.1483,-2.3425;.0208,-.3035,3.657;-.0462,.2796,4.4683;.8786,-.8153,3.7399;.0208,-.3035,-3.657;-.0462,.2796,-4.4683;.8786,-.8153,-3.7399; mem=1Gb rwf=/globalscratch/cpye/ NoSave chk=NHEt2NH2NH2_Cs_3 #N hf/6-31+g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 1/10=3,18=40,29=7,38=1/1,3 2/14=103,29=3,40=1/2 3/5=1,6=6,7=11,11=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 38 100 Berny optimization. local minimum Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01215 0.01557 0.02017 0.19165 0.26950 0.31756 0.32248 0.37577 0.39061 0.39629 0.50079 0.57795 0.60569 0.66147 0.70145 0.71875 0.73045 0.76628 0.80324 0.86380 0.87546 0.91949 0.99349 1.00447 1.03456 1.06431 1.07572 1.30502 -7.04768999e-08 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000046 0.001088 0.000279 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.621241e-08 Optimization completed. -- Stationary point found. 1 14.2951361 0.7656410 0.7448439 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0629 AuxInfo=1/0/N:3;6;9;12;1;15;18;2;4;5;7;8;10;11;13;14;16;17;19;20/rA:20nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.0497,.3941,0;-.845,1.0053,0;-.0521,-.3959,1.2171;.8226,-1.0414,1.1984;-.9237,-1.0471,1.2997;-.0521,-.3959,-1.2171;.8226,-1.0414,-1.1984;-.9237,-1.0471,-1.2997;.0153,.4999,2.4467;-.8648,1.1363,2.4761;.8812,1.1543,2.3588;.0153,.4999,-2.4467;-.8648,1.1363,-2.4761;.8812,1.1543,-2.3588;.0153,-.3077,3.6582;-.0776,.2636,4.4752;.8728,-.818,3.7524;.0153,-.3077,-3.6582;-.0776,.2636,-4.4752;.8728,-.818,-3.7524; 14.3133890 0.7645596 0.7436507 -15.54606 -15.54606 -15.54569 -11.24487 -11.24487 -11.24139 -11.24138 -1.22030 -1.18641 -1.17341 -0.99953 -0.92370 -0.82493 -0.81872 -0.67824 -0.67057 -0.67022 -0.64692 -0.59503 -0.59347 -0.56642 -0.54840 -0.54284 -0.49709 -0.49050 -0.47662 -0.39078 -0.38756 -0.36629 0.07629 0.07906 0.08720 0.10228 0.10667 0.10941 0.12757 0.13208 0.14446 0.15240 0.16028 0.17383 0.18425 0.20323 0.21072 0.21542 0.23564 0.24350 0.24746 0.27387 0.27655 0.28697 0.31353 0.31628 0.34449 0.35327 0.35834 0.36014 0.36313 0.38041 0.39920 0.40372 0.42247 0.42680 0.43301 0.44313 0.45662 0.46339 0.46736 0.46968 0.49490 0.50150 0.52285 0.52306 0.55979 0.56631 0.58983 0.82275 0.86762 0.88469 0.89183 0.89859 0.96605 0.97478 0.98443 1.02817 1.04989 1.05137 1.11523 1.13284 1.17620 1.17994 1.20370 1.20990 1.22621 1.25129 1.25824 1.27413 1.29003 1.30639 1.31230 1.32467 1.34094 1.35875 1.36771 1.37643 1.38199 1.40506 1.43891 1.45127 1.46005 1.49848 1.60602 1.62296 1.67422 1.72099 1.74200 1.75746 1.84723 1.88593 1.91200 1.99945 2.11306 2.12898 2.14806 2.23275 2.24306 2.26796 2.30833 2.30965 2.35375 2.36983 2.41422 2.44800 2.46093 2.49821 2.54181 2.56067 2.64469 2.64622 2.71695 2.72191 2.79815 2.85081 2.88032 2.90300 2.95043 2.98296 3.04140 3.10484 3.18105 3.28339 3.32122 4.36155 4.39782 4.54915 4.71504 4.76710 4.90307 4.99670 1-A'. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N H C H H C H H C H H C H H N H H N H H -0.631641 0.381336 -0.305181 0.172730 0.189883 -0.305181 0.172730 0.189883 -0.142660 0.173821 0.185316 -0.142660 0.173821 0.185316 -0.927394 0.397754 0.380883 -0.927394 0.397754 0.380883 0.00000 1.3318 1.3510 0.0000 1.8970 -45.5338 -47.7062 -41.3882 -5.4712 0.0000 0.0000 -0.6577 -2.8301 3.4879 -5.4712 0.0000 0.0000 2.1696 1.6469 0.0000 1.3284 -0.1357 0.0000 36.4737 32.0564 0.0000 0.0000 -83.1775 -147.5903 -1544.2256 -3.4940 0.0000 -4.8360 0.0000 0.0000 0.0000 -34.5260 -312.4508 -333.8733 0.0000 0.0000 -51.0716 (A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A") 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 1 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 1 -0.001052827 0.000000000 0.000962405 0.000449479 0.000000000 0.000237489 0.000016071 -0.000838724 -0.001026106 0.000107439 0.000089837 -0.000050200 0.000117908 0.000578055 0.000349467 0.000016071 0.000838724 -0.001026106 0.000107439 -0.000089837 -0.000050200 0.000117908 -0.000578055 0.000349467 0.000211908 0.001813094 0.001237268 -0.000128255 -0.000191970 -0.000007005 -0.000612996 -0.000746474 -0.000332629 0.000211908 -0.001813094 0.001237268 -0.000128255 0.000191970 -0.000007005 -0.000612996 0.000746474 -0.000332629 0.001965857 -0.000267892 -0.000543392 -0.000623761 -0.000540469 0.000157617 -0.000752496 -0.000437935 -0.000384967 0.001965857 0.000267892 -0.000543392 -0.000623761 0.000540469 0.000157617 -0.000752496 0.000437935 -0.000384967 0.001965857 0.000711791 11 -322.363077980 0.0000 PT94.800S 2010-05-15T09:04:59.000 -15.54552 -15.54552 -15.54538 -11.24508 -11.24508 -11.24138 -11.24137 -1.21955 -1.18532 -1.17238 -0.99917 -0.92380 -0.82502 -0.81893 -0.67800 -0.67068 -0.67005 -0.64621 -0.59520 -0.59331 -0.56739 -0.54858 -0.54232 -0.49739 -0.49094 -0.47716 -0.38937 -0.38610 -0.36567 0.07645 0.07921 0.08734 0.10249 0.10668 0.10955 0.12776 0.13213 0.14464 0.15218 0.16040 0.17373 0.18464 0.20355 0.21041 0.21527 0.23612 0.24369 0.24715 0.27400 0.27681 0.28733 0.31396 0.31597 0.34456 0.35337 0.35809 0.36024 0.36300 0.38049 0.39925 0.40397 0.42170 0.42690 0.43305 0.44471 0.45646 0.46328 0.46574 0.46982 0.49445 0.50166 0.52229 0.52361 0.55863 0.56662 0.58929 0.82305 0.86761 0.88444 0.89164 0.89831 0.96587 0.97532 0.98515 1.02853 1.05000 1.05152 1.11715 1.13306 1.17671 1.17957 1.20439 1.20973 1.22602 1.25167 1.25820 1.27446 1.29062 1.30745 1.31256 1.32451 1.34073 1.35849 1.36733 1.37564 1.38177 1.40435 1.43665 1.44879 1.46140 1.50268 1.60604 1.62284 1.67376 1.71732 1.73979 1.75757 1.84796 1.88475 1.91164 2.00084 2.11329 2.13212 2.14645 2.23715 2.24517 2.26952 2.30996 2.31016 2.35058 2.36935 2.41161 2.44874 2.46014 2.49579 2.54201 2.55758 2.64684 2.64854 2.71754 2.71913 2.79783 2.84871 2.87970 2.90556 2.95289 2.98118 3.04041 3.10448 3.17961 3.28168 3.32114 4.36132 4.39694 4.54948 4.71564 4.76719 4.90277 4.99624 1-A'. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N H C H H C H H C H H C H H N H H N H H -0.631743 0.381205 -0.299846 0.172958 0.189625 -0.299846 0.172958 0.189625 -0.146429 0.173795 0.185390 -0.146429 0.173795 0.185390 -0.928767 0.397779 0.380764 -0.928767 0.397779 0.380764 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2695 1.3373 0.0000 1.8439 -45.5221 -47.8203 -40.9406 -5.5512 0.0000 0.0000 -0.7611 -3.0593 3.8204 -5.5512 0.0000 0.0000 2.1334 1.6814 0.0000 1.3279 -0.1121 0.0000 34.9740 31.3375 0.0000 0.0000 -82.9612 -147.8219 -1532.0894 -3.2687 0.0000 -4.5745 0.0000 0.0000 0.0000 -34.5207 -312.5366 -335.3500 0.0000 0.0000 -52.1134 (A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A') (A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A') (A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') (A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') GINC-CL056 CPYE 2010-05-15T00:00:00.000 1 NHEt2NH2NH2_Cs_3 0 1 H1N1=1.00306124 C1N=1.45103094 H1AC=1.08720397 H1BC=1.09111262 C3C=1.52278949 H3AC=1.08641067 H3BC=1.08889535 N2C=1.45605291 H2NAN=1.00117704 H2NBN=1.00227698 C1NH=109.29563057 H1ACN=107.90615775 H1BCN=112.93383209 C3CN=110.91099033 H3ACC=109.30633316 H3BCC=108.87890402 N2CC=110.21533927 H2NANC=111.25351275 H2NBNC=111.13719018 C1NHX=117.28585414 H1ACNH=180.57004339 H1BCNH=62.70947621 C3CNH=-59.96198505 H3ACCN=62.07794604 H3BCCN=-54.6291698 N2CCN=180.13599117 H2NANCC=188.41282523 H2NBNCC=69.22742079 Version=AM64L-G03RevD.02 State=1-A' HF=-322.363078 RMSD=1.331e-09 RMSF=2.292e-05 Thermal=0. Dipole=0.7215172,0.,-0.0754237 PG=CS [SG(H1N1),X(C4H12N2)] 1 H1N1 1 1. 2 90. 1 C1N 2 C1NH 3 C1NHX 0 4 H1AC 1 H1ACN 2 H1ACNH 0 4 H1BC 1 H1BCN 2 H1BCNH 0 1 C1N 2 C1NH 3 -C1NHX 0 7 H1AC 1 H1ACN 2 -H1ACNH 0 7 H1BC 1 H1BCN 2 -H1BCNH 0 4 C3C 1 C3CN 2 C3CNH 0 10 H3AC 4 H3ACC 1 H3ACCN 0 10 H3BC 4 H3BCC 1 H3BCCN 0 7 C3C 1 C3CN 2 -C3CNH 0 13 H3AC 7 H3ACC 1 -H3ACCN 0 13 H3BC 7 H3BCC 1 -H3BCCN 0 10 N2C 4 N2CC 1 N2CCN 0 16 H2NAN 10 H2NANC 4 H2NANCC 0 16 H2NBN 10 H2NBNC 4 H2NBNCC 0 13 N2C 7 N2CC 1 -N2CCN 0 19 H2NAN 13 H2NANC 7 -H2NANCC 0 19 H2NBN 13 H2NBNC 7 -H2NBNCC 0 Gaussian 03 28 CS[SG(HN),X(C4H12N2)] 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 90.0629 AuxInfo=1/0/N:3;6;9;12;1;15;18;2;4;5;7;8;10;11;13;14;16;17;19;20/rA:20nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:;0,0,1.0031;-.6278,-1.2171,-.4795;-.6066,-1.1984,-1.5663;-1.6752,-1.2997,-.1851;-.6278,1.2171,-.4795;-.6066,1.1984,-1.5663;-1.6752,1.2997,-.1851;.1236,-2.4467,.013;.0919,-2.4761,1.0985;1.17,-2.3588,-.2749;.1236,2.4467,.013;.0919,2.4761,1.0985;1.17,2.3588,-.2749;-.5168,-3.6582,-.4791;-.1204,-4.4752,-.0574;-.3989,-3.7524,-1.47;-.5168,3.6582,-.4791;-.1204,4.4752,-.0574;-.3989,3.7524,-1.47; 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 NHEt2NH2NH2_Cs_3 Z-Matrix taken from the checkpoint file: NHEt2NH2NH2_Cs_3.chk Charge = 0 Multiplicity = 1 N H,1,H1N1 X,1,1.,2,90. C,1,C1N,2,C1NH,3,C1NHX,0 H,4,H1AC,1,H1ACN,2,H1ACNH,0 H,4,H1BC,1,H1BCN,2,H1BCNH,0 C,1,C1N,2,C1NH,3,-C1NHX,0 H,7,H1AC,1,H1ACN,2,-H1ACNH,0 H,7,H1BC,1,H1BCN,2,-H1BCNH,0 C,4,C3C,1,C3CN,2,C3CNH,0 H,10,H3AC,4,H3ACC,1,H3ACCN,0 H,10,H3BC,4,H3BCC,1,H3BCCN,0 C,7,C3C,1,C3CN,2,-C3CNH,0 H,13,H3AC,7,H3ACC,1,-H3ACCN,0 H,13,H3BC,7,H3BCC,1,-H3BCCN,0 N,10,N2C,4,N2CC,1,N2CCN,0 H,16,H2NAN,10,H2NANC,4,H2NANCC,0 H,16,H2NBN,10,H2NBNC,4,H2NBNCC,0 N,13,N2C,7,N2CC,1,-N2CCN,0 H,19,H2NAN,13,H2NANC,7,-H2NANCC,0 H,19,H2NBN,13,H2NBNC,7,-H2NBNCC,0 Variables: H1N1=1.00306124 C1N=1.45103094 H1AC=1.08720397 H1BC=1.09111262 C3C=1.52278949 H3AC=1.08641067 H3BC=1.08889535 N2C=1.45605291 H2NAN=1.00117704 H2NBN=1.00227698 C1NH=109.29563057 H1ACN=107.90615775 H1BCN=112.93383209 C3CN=110.91099033 H3ACC=109.30633316 H3BCC=108.87890402 N2CC=110.21533927 H2NANC=111.25351275 H2NBNC=111.13719018 C1NHX=117.28585414 H1ACNH=180.57004339 H1BCNH=62.70947621 C3CNH=-59.96198505 H3ACCN=62.07794604 H3BCCN=-54.6291698 N2CCN=180.13599117 H2NANCC=188.41282523 H2NBNCC=69.22742079 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) 0.01164 0.01423 0.01949 0.18433 0.27358 0.31562 0.32238 0.37211 0.38849 0.39241 0.50125 0.57559 0.60105 0.65887 0.70045 0.71825 0.72984 0.76522 0.80145 0.86031 0.87345 0.91652 0.99226 1.00791 1.03785 1.06082 1.07332 1.30380 Angle between quadratic step and forces= 63.54 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000046 0.001142 0.000277 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.886598e-08 Optimization completed. -- Stationary point found. 1 0.000000 1.003061 0.000000 1.451031 2.018297 0.000000 2.063390 2.899299 1.087204 0.000000 2.128354 2.430515 1.091113 1.749265 0.000000 1.451031 2.018297 2.434270 2.648898 2.741920 0.000000 2.063390 2.899299 2.648898 2.396878 3.048004 1.087204 0.000000 2.128354 2.430515 2.741920 3.048004 2.599382 1.091113 1.749265 0.000000 2.449832 2.642303 1.522789 2.141363 2.142545 3.772353 4.039087 4.160555 0.000000 2.710418 2.479659 2.143154 3.036731 2.480800 4.080219 4.592563 4.362009 1.086411 0.000000 2.647364 2.926783 2.139542 2.484113 3.037334 4.007694 4.180716 4.635549 1.088895 1.749980 0.000000 2.449832 2.642303 3.772353 4.039087 4.160555 1.522789 2.141363 2.142545 4.893360 5.041166 4.926534 0.000000 2.710418 2.479659 4.080219 4.592563 4.362009 2.143154 3.036731 2.480800 5.041166 4.952234 5.140546 1.086411 0.000000 2.647364 2.926783 4.007694 4.180716 4.635549 2.139542 2.484113 3.037334 4.926534 5.140546 4.717626 1.088895 1.749980 0.000000 3.725500 3.980786 2.443630 2.690852 2.644087 4.876640 4.977689 5.099954 1.456053 2.063215 2.139071 6.158105 6.363158 6.252363 0.000000 4.477174 4.600695 3.324232 3.640089 3.538019 5.730457 5.890942 5.981891 2.044337 2.318954 2.488286 6.926522 7.049956 6.958166 1.001177 0.000000 4.049777 4.511739 2.731517 2.564228 3.048889 5.072477 4.956156 5.366909 2.043808 2.909827 2.414987 6.395397 6.755212 6.421624 1.002277 1.610992 0.000000 3.725500 3.980786 4.876640 4.977689 5.099954 2.443630 2.690852 2.644087 6.158105 6.363158 6.252363 1.456053 2.063215 2.139071 7.316480 8.153991 7.477544 0.000000 4.477174 4.600695 5.730457 5.890942 5.981891 3.324232 3.640089 3.538019 6.926522 7.049956 6.958166 2.044337 2.318954 2.488286 8.153991 8.950372 8.352636 1.001177 0.000000 4.049777 4.511739 5.072477 4.956156 5.366909 2.731517 2.564228 3.048889 6.395397 6.755212 6.421624 2.043808 2.909827 2.414987 7.477544 8.352636 7.504853 1.002277 1.610992 0.000000 C4H13N3 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0629 AuxInfo=1/0/N:3;6;9;12;1;15;18;2;4;5;7;8;10;11;13;14;16;17;19;20/rA:20nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.0497,.3941,0;-.845,1.0053,0;-.0521,-.3959,1.2171;.8226,-1.0414,1.1984;-.9237,-1.0471,1.2997;-.0521,-.3959,-1.2171;.8226,-1.0414,-1.1984;-.9237,-1.0471,-1.2997;.0153,.4999,2.4467;-.8648,1.1363,2.4761;.8812,1.1543,2.3588;.0153,.4999,-2.4467;-.8648,1.1363,-2.4761;.8812,1.1543,-2.3588;.0153,-.3077,3.6582;-.0776,.2636,4.4752;.8728,-.818,3.7524;.0153,-.3077,-3.6582;-.0776,.2636,-4.4752;.8728,-.818,-3.7524; 14.3133890 0.7645596 0.7436507 (A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A') Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT301.300S 2010-05-15T09:10:19.000 -15.54552 -15.54552 -15.54538 -11.24508 -11.24508 -11.24138 -11.24137 -1.21955 -1.18532 -1.17238 -0.99917 -0.92380 -0.82502 -0.81893 -0.67800 -0.67068 -0.67005 -0.64621 -0.59520 -0.59331 -0.56739 -0.54858 -0.54232 -0.49739 -0.49094 -0.47716 -0.38937 -0.38610 -0.36567 0.07645 0.07921 0.08734 0.10249 0.10668 0.10955 0.12776 0.13213 0.14464 0.15218 0.16040 0.17373 0.18464 0.20355 0.21041 0.21527 0.23612 0.24369 0.24715 0.27400 0.27681 0.28733 0.31396 0.31597 0.34456 0.35337 0.35809 0.36024 0.36300 0.38049 0.39925 0.40397 0.42170 0.42690 0.43305 0.44471 0.45646 0.46328 0.46574 0.46982 0.49445 0.50166 0.52229 0.52361 0.55863 0.56662 0.58929 0.82305 0.86761 0.88444 0.89164 0.89831 0.96587 0.97532 0.98515 1.02853 1.05000 1.05152 1.11715 1.13306 1.17671 1.17957 1.20439 1.20973 1.22602 1.25167 1.25820 1.27446 1.29062 1.30745 1.31256 1.32451 1.34073 1.35849 1.36733 1.37564 1.38177 1.40435 1.43665 1.44879 1.46140 1.50268 1.60604 1.62284 1.67376 1.71732 1.73979 1.75757 1.84796 1.88475 1.91164 2.00084 2.11329 2.13212 2.14645 2.23715 2.24517 2.26952 2.30996 2.31016 2.35058 2.36935 2.41161 2.44874 2.46014 2.49579 2.54201 2.55758 2.64684 2.64854 2.71754 2.71913 2.79783 2.84871 2.87970 2.90556 2.95289 2.98118 3.04041 3.10448 3.17961 3.28168 3.32114 4.36132 4.39694 4.54948 4.71564 4.76719 4.90277 4.99624 1-A'. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N H C H H C H H C H H C H H N H H N H H -0.631743 0.381205 -0.299846 0.172958 0.189625 -0.299846 0.172958 0.189625 -0.146429 0.173795 0.185390 -0.146429 0.173795 0.185390 -0.928767 0.397779 0.380764 -0.928767 0.397779 0.380764 0.00000 58.722 -0.186 63.040 0.000 0.000 78.992 56.189 -0.943 57.924 0.000 0.000 55.008 -5.1817 -2.4605 -1.3050 -0.0006 0.0001 0.0010 65.1979 82.0824 111.3414 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 A'|A"|A'|A"|A'|A"|A'|A"|A'|A'|A"|A'|A"|A'|A"|A'|A"|A'|A'|A"|A'|A"|A'|A"|A"|A'|A"|A'|A"|A'|A"|A'|A"|A'|A"|A'|A"|A"|A'|A"|A'|A"|A'|A"|A'|A"|A'|A"|A'|A'|A"|A'|A"|A' 65.1979 82.0824 111.3414 155.4206 174.6480 258.3881 266.9727 301.8746 348.0754 485.6808 568.4879 847.4602 859.6033 889.0841 943.5589 953.1452 1036.7823 1083.3528 1139.5696 1165.4565 1178.2207 1195.9659 1235.1898 1241.9596 1253.4990 1374.8620 1400.9250 1419.6299 1438.2226 1452.4711 1475.9994 1517.1321 1578.6067 1600.4607 1650.4541 1657.5710 1661.6886 1664.6873 1669.5059 1842.6760 1842.8501 3153.5342 3159.0891 3176.2517 3177.8705 3202.3395 3208.0392 3229.4606 3231.6545 3733.8960 3734.0261 3735.1123 3817.7075 3817.7119 3.5939 1.7013 3.6956 2.4662 2.1756 1.1698 1.1414 2.6054 4.4008 3.0591 4.2104 1.0933 1.0951 1.1674 1.2217 1.2433 2.0505 2.2704 2.1914 3.1069 2.8650 1.7348 2.0400 1.2092 2.8760 1.6749 1.2658 1.2555 1.1185 1.0811 1.2619 1.3172 1.4846 1.5807 1.0963 1.0913 1.2747 1.0998 1.0921 1.0925 1.0927 1.0691 1.0727 1.0670 1.0660 1.0902 1.0889 1.1026 1.1006 1.0540 1.0515 1.0720 1.0936 1.0936 0.0090 0.0068 0.0270 0.0351 0.0391 0.0460 0.0479 0.1399 0.3141 0.4252 0.8017 0.4626 0.4768 0.5437 0.6409 0.6655 1.2986 1.5700 1.6767 2.4864 2.3433 1.4619 1.8337 1.0989 2.6625 1.8654 1.4637 1.4908 1.3631 1.3438 1.6197 1.7863 2.1797 2.3856 1.7595 1.7666 2.0737 1.7956 1.7934 2.1855 2.1865 6.2640 6.3074 6.3425 6.3425 6.5872 6.6028 6.7751 6.7721 8.6576 8.6377 8.8115 9.3908 9.3907 0.1853 0.6164 0.7997 5.2895 25.6749 22.0656 53.7176 27.9358 4.0670 1.8948 6.2177 98.4832 6.7202 3.7010 36.8128 273.6427 0.1417 15.0836 10.3214 47.8367 0.0956 0.5246 8.7619 0.2067 73.7124 4.5178 23.2386 14.8637 7.2677 0.7907 12.4538 0.2542 10.5007 1.2683 0.7914 0.2880 51.0133 3.1258 0.2618 58.6601 39.9636 8.2300 71.3371 8.5499 193.4878 0.1123 2.0421 0.1359 207.1682 0.0805 0.1251 0.0208 0.8236 3.0839 0.0081 0.0687 0.0370 0.0496 0.0051 0.0685 0.8018 0.0202 5.5027 0.3381 0.2810 0.7697 0.0124 1.2029 0.4990 1.0690 1.4014 7.8614 1.6713 10.9113 11.7360 2.1631 7.0014 2.0939 5.8624 3.3094 1.5085 0.2842 21.3666 2.0469 6.6461 0.9473 0.6782 1.9878 1.1450 30.8374 2.2818 0.0661 0.9534 4.7913 1.7065 8.3498 257.8440 1.3083 100.0971 0.5489 264.8211 1.4087 7.7361 130.7348 11.5278 123.1458 51.8262 98.1477 0.4464 0.7500 0.6372 0.7500 0.7471 0.7500 0.3098 0.7500 0.2399 0.1298 0.7500 0.4093 0.7500 0.6628 0.7500 0.2017 0.7500 0.1911 0.5673 0.7500 0.3351 0.7500 0.2015 0.7500 0.7500 0.3012 0.7500 0.5055 0.7500 0.5783 0.7500 0.7121 0.7500 0.0713 0.7500 0.6690 0.7500 0.7500 0.4561 0.7500 0.3971 0.7500 0.1974 0.7500 0.1890 0.7500 0.3999 0.7500 0.6572 0.0910 0.7500 0.1425 0.7500 0.6193 0.6173 0.8571 0.7784 0.8571 0.8552 0.8571 0.4730 0.8571 0.3869 0.2299 0.8571 0.5809 0.8571 0.7972 0.8571 0.3358 0.8571 0.3209 0.7239 0.8571 0.5020 0.8571 0.3354 0.8571 0.8571 0.4630 0.8571 0.6715 0.8571 0.7328 0.8571 0.8318 0.8571 0.1330 0.8571 0.8017 0.8571 0.8571 0.6265 0.8571 0.5685 0.8571 0.3297 0.8571 0.3179 0.8571 0.5713 0.8571 0.7932 0.1668 0.8571 0.2494 0.8571 0.7649 0.22 0.01 0.00 0.23 0.03 0.00 0.17 0.00 -0.01 0.23 0.07 0.07 0.22 -0.07 -0.10 0.17 0.00 0.01 0.23 0.07 -0.07 0.22 -0.07 0.10 -0.04 0.00 0.01 -0.06 -0.02 -0.13 -0.04 0.02 0.15 -0.04 0.00 -0.01 -0.06 -0.02 0.13 -0.04 0.02 -0.15 -0.22 -0.01 0.01 -0.35 -0.01 -0.01 -0.23 0.00 0.14 -0.22 -0.01 -0.01 -0.35 -0.01 0.01 -0.23 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 0.00 -0.15 -0.13 -0.04 -0.14 0.13 0.05 0.05 0.00 0.00 0.15 0.13 -0.04 0.14 -0.13 0.05 0.14 0.00 -0.01 0.30 0.21 -0.03 0.31 -0.22 0.00 -0.14 0.00 -0.01 -0.30 -0.21 -0.03 -0.31 0.22 0.00 -0.08 0.01 0.01 0.08 0.05 0.00 -0.23 -0.23 0.01 0.08 -0.01 0.01 -0.08 -0.05 0.00 0.23 0.23 0.01 0.05 0.21 0.00 0.08 0.24 0.00 -0.01 0.15 -0.04 -0.02 0.13 -0.05 -0.02 0.15 -0.13 -0.01 0.15 0.04 -0.02 0.13 0.05 -0.02 0.15 0.13 -0.05 -0.01 0.07 -0.09 -0.07 0.19 -0.09 0.06 0.16 -0.05 -0.01 -0.07 -0.09 -0.07 -0.19 -0.09 0.06 -0.16 0.03 -0.22 -0.07 0.02 -0.37 0.04 0.06 -0.18 -0.18 0.03 -0.22 0.07 0.02 -0.37 -0.04 0.06 -0.18 0.18 0.00 0.00 0.00 0.00 0.00 0.16 0.22 -0.02 -0.01 0.35 0.16 -0.06 0.35 -0.19 0.02 -0.22 0.02 -0.01 -0.35 -0.16 -0.06 -0.35 0.19 0.02 0.07 -0.01 -0.01 0.06 -0.02 -0.14 0.07 0.00 0.10 -0.07 0.01 -0.01 -0.06 0.02 -0.14 -0.07 0.00 0.10 -0.10 0.01 0.01 -0.19 0.03 -0.02 -0.12 0.00 0.13 0.10 -0.01 0.01 0.19 -0.03 -0.02 0.12 0.00 0.13 0.22 -0.04 0.00 0.45 0.25 0.00 -0.07 -0.03 0.01 -0.17 -0.17 0.14 -0.19 0.11 -0.10 -0.07 -0.03 -0.01 -0.17 -0.17 -0.14 -0.19 0.11 0.10 -0.10 0.00 -0.01 -0.17 -0.10 0.03 -0.18 0.09 -0.07 -0.10 0.00 0.01 -0.17 -0.10 -0.03 -0.18 0.09 0.07 0.07 0.03 0.01 -0.08 0.03 -0.01 0.18 0.23 0.03 0.07 0.03 -0.01 -0.08 0.03 0.01 0.18 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.04 0.02 0.07 0.10 0.04 0.07 -0.01 0.02 -0.03 -0.04 0.02 -0.07 -0.10 0.04 -0.07 0.01 0.02 -0.04 0.04 0.02 -0.06 0.01 0.03 -0.06 0.08 0.04 0.04 -0.04 0.02 0.06 -0.01 0.03 0.06 -0.08 0.04 -0.02 -0.01 -0.02 0.46 -0.01 0.04 -0.19 -0.35 -0.30 0.02 0.01 -0.02 -0.46 0.01 0.04 0.19 0.35 -0.30 -0.04 0.02 0.00 -0.06 -0.01 0.00 -0.02 0.01 0.00 -0.04 -0.02 -0.03 -0.03 0.04 0.03 -0.02 0.01 0.00 -0.04 -0.02 0.03 -0.03 0.04 -0.03 0.05 -0.01 0.02 0.08 0.03 0.04 0.07 -0.05 0.04 0.05 -0.01 -0.02 0.08 0.03 -0.04 0.07 -0.05 -0.04 0.01 -0.02 0.02 -0.49 -0.07 0.00 0.18 0.32 0.29 0.01 -0.02 -0.02 -0.49 -0.07 0.00 0.18 0.32 -0.29 0.00 0.00 -0.06 0.00 0.00 -0.14 0.01 0.16 0.03 -0.01 0.14 0.08 0.01 0.18 0.11 -0.01 -0.16 0.03 0.01 -0.14 0.08 -0.01 -0.18 0.11 0.04 0.12 0.06 0.06 0.14 0.14 0.07 0.10 0.17 -0.04 -0.12 0.06 -0.06 -0.14 0.14 -0.07 -0.10 0.17 -0.01 -0.11 -0.09 -0.37 -0.32 0.02 0.11 0.10 0.00 0.01 0.11 -0.09 0.37 0.32 0.02 -0.11 -0.10 0.00 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.02 0.10 0.01 0.03 0.10 0.01 0.01 0.08 0.00 0.02 -0.10 0.01 0.03 -0.10 0.01 0.01 -0.08 -0.02 -0.02 0.22 -0.04 -0.05 0.25 -0.04 0.00 0.24 -0.02 -0.02 -0.22 -0.04 -0.05 -0.25 -0.04 0.00 -0.24 0.01 0.00 0.28 0.28 0.10 0.25 -0.08 -0.16 0.17 0.01 0.00 -0.28 0.28 0.10 -0.25 -0.08 -0.16 -0.17 0.01 0.22 0.00 -0.10 0.08 0.00 0.00 -0.02 -0.15 0.00 0.00 -0.30 0.00 -0.04 -0.33 0.00 -0.02 0.15 0.00 0.00 0.30 0.00 -0.04 0.33 -0.01 -0.17 -0.06 0.00 -0.16 -0.10 -0.02 -0.16 -0.12 -0.01 -0.17 0.06 0.00 -0.16 0.10 -0.02 -0.16 0.12 0.01 0.05 0.08 0.12 0.28 -0.07 -0.01 0.02 0.16 0.01 0.05 -0.08 0.12 0.28 0.07 -0.01 0.02 -0.16 0.00 0.00 0.27 0.00 0.00 0.41 -0.01 -0.13 0.16 -0.01 -0.13 0.21 -0.03 -0.09 0.22 0.01 0.13 0.16 0.01 0.13 0.21 0.03 0.09 0.22 0.01 0.06 -0.09 0.01 0.06 -0.16 0.02 0.03 -0.17 -0.01 -0.06 -0.09 -0.01 -0.06 -0.16 -0.02 -0.03 -0.17 -0.01 0.01 -0.20 -0.13 -0.16 -0.10 0.01 0.04 -0.24 0.01 -0.01 -0.20 0.13 0.16 -0.10 -0.01 -0.04 -0.24 -0.04 -0.05 0.00 0.45 0.58 0.00 -0.02 0.01 -0.01 0.15 0.25 -0.01 0.16 -0.23 0.00 -0.02 0.01 0.01 0.15 0.25 0.01 0.16 -0.23 0.00 -0.02 -0.01 -0.01 0.09 0.13 0.06 0.09 -0.15 -0.05 -0.02 -0.01 0.01 0.09 0.13 -0.06 0.09 -0.15 0.05 0.00 -0.01 0.00 0.03 0.04 -0.02 0.04 0.06 -0.01 0.00 -0.01 0.00 0.03 0.04 0.02 0.04 0.06 0.01 0.00 0.00 0.01 0.00 0.00 -0.06 -0.04 0.00 0.00 0.16 0.27 0.11 0.15 -0.26 -0.10 0.04 0.00 0.00 -0.16 -0.27 0.11 -0.15 0.26 -0.10 -0.04 0.00 0.00 0.17 0.29 0.09 0.16 -0.28 -0.09 0.04 0.00 0.00 -0.17 -0.29 0.09 -0.16 0.28 -0.09 0.00 -0.02 0.00 0.07 0.03 -0.02 0.11 0.15 -0.07 0.00 0.02 0.00 -0.07 -0.03 -0.02 -0.11 -0.15 -0.07 -0.06 -0.03 0.00 0.27 0.39 0.00 0.02 0.01 -0.01 -0.06 -0.09 -0.18 -0.04 0.11 0.15 0.02 0.01 0.01 -0.06 -0.09 0.18 -0.04 0.11 -0.15 0.05 -0.01 0.00 -0.16 -0.30 -0.05 -0.15 0.26 0.06 0.05 -0.01 0.00 -0.16 -0.30 0.05 -0.15 0.26 -0.06 0.01 0.02 -0.01 -0.11 -0.03 0.01 -0.14 -0.20 0.11 0.01 0.02 0.01 -0.11 -0.03 -0.01 -0.14 -0.20 -0.11 0.00 0.00 -0.01 0.00 0.00 -0.05 -0.03 -0.03 -0.02 0.07 0.10 0.00 0.06 -0.16 -0.08 0.03 0.03 -0.02 -0.07 -0.10 0.00 -0.06 0.16 -0.08 0.00 0.02 0.02 0.00 0.01 0.11 -0.02 0.02 -0.15 0.00 -0.02 0.02 0.00 -0.01 0.11 0.02 -0.02 -0.15 0.05 0.05 0.00 -0.30 -0.28 0.17 -0.23 -0.37 0.09 -0.05 -0.05 0.00 0.30 0.28 0.17 0.23 0.37 0.09 -0.03 -0.03 0.00 0.06 0.08 0.00 0.03 0.03 0.01 -0.07 -0.10 -0.05 -0.05 0.16 0.14 0.03 0.03 -0.01 -0.07 -0.10 0.05 -0.05 0.16 -0.14 0.01 -0.01 -0.02 -0.03 -0.06 -0.12 -0.01 0.04 0.18 0.01 -0.01 0.02 -0.03 -0.06 0.12 -0.01 0.04 -0.18 -0.05 -0.06 0.01 0.29 0.28 -0.17 0.22 0.35 -0.07 -0.05 -0.06 -0.01 0.29 0.28 0.17 0.22 0.35 0.07 0.00 0.00 0.05 0.00 0.00 -0.15 -0.04 0.13 0.07 0.06 0.26 0.07 0.07 0.00 0.10 0.04 -0.13 0.07 -0.06 -0.26 0.07 -0.07 0.00 0.10 0.02 -0.13 -0.04 -0.05 -0.24 0.13 -0.07 -0.02 -0.11 -0.02 0.13 -0.04 0.05 0.24 0.13 0.07 0.02 -0.11 0.01 0.02 -0.06 -0.05 0.29 -0.26 -0.13 -0.16 0.25 -0.01 -0.02 -0.06 0.05 -0.29 -0.26 0.13 0.16 0.25 0.02 0.07 0.00 -0.07 -0.04 0.00 -0.02 0.05 0.16 0.05 0.15 0.29 0.04 -0.02 0.19 -0.02 0.05 -0.16 0.05 0.15 -0.29 0.04 -0.02 -0.19 0.01 -0.13 0.01 -0.02 -0.18 0.17 -0.04 -0.08 -0.09 0.01 -0.13 -0.01 -0.02 -0.18 -0.17 -0.04 -0.08 0.09 0.01 0.03 -0.09 -0.03 0.29 -0.28 -0.10 -0.09 0.18 0.01 0.03 0.09 -0.03 0.29 0.28 -0.10 -0.09 -0.18 -0.02 0.17 0.00 0.09 0.33 0.00 0.02 -0.12 0.10 -0.01 -0.15 -0.17 0.00 -0.08 0.15 0.02 -0.12 -0.10 -0.01 -0.15 0.17 0.00 -0.08 -0.15 -0.01 -0.03 0.08 0.01 0.01 -0.26 0.04 -0.08 0.12 -0.01 -0.03 -0.08 0.01 0.01 0.26 0.04 -0.08 -0.12 -0.01 0.05 -0.04 0.00 -0.22 0.15 0.09 0.17 -0.33 -0.01 0.05 0.04 0.00 -0.22 -0.15 0.09 0.17 0.33 0.00 0.00 -0.02 0.00 0.00 0.12 0.05 0.00 -0.03 -0.07 -0.17 -0.05 -0.05 0.11 -0.22 -0.05 0.00 -0.03 0.07 0.17 -0.05 0.05 -0.11 -0.22 -0.05 -0.11 0.19 0.08 0.07 0.19 0.07 -0.23 0.35 0.05 0.11 0.19 -0.08 -0.07 0.19 -0.07 0.23 0.35 0.01 0.12 -0.13 -0.06 0.00 -0.08 -0.01 0.09 -0.24 -0.01 -0.12 -0.13 0.06 0.00 -0.08 0.01 -0.09 -0.24 -0.01 -0.11 0.00 0.00 -0.11 0.00 0.02 0.02 -0.11 -0.05 -0.08 -0.15 -0.02 0.03 -0.24 0.02 0.02 0.11 -0.05 -0.08 0.15 -0.02 0.03 0.24 -0.01 -0.06 0.18 0.05 0.02 0.33 0.03 -0.08 0.39 -0.01 -0.06 -0.18 0.05 0.02 -0.33 0.03 -0.08 -0.39 0.00 0.09 -0.12 -0.02 0.11 -0.14 -0.01 0.08 -0.12 0.00 0.09 0.12 -0.02 0.11 0.14 -0.01 0.08 0.12 0.00 0.00 0.02 0.00 0.00 0.23 0.08 0.09 0.02 -0.08 -0.13 0.24 -0.09 0.31 -0.13 -0.08 -0.09 0.02 0.08 0.13 0.24 0.09 -0.31 -0.13 -0.08 -0.05 -0.08 0.07 0.16 -0.21 0.07 -0.26 -0.15 0.08 0.05 -0.08 -0.07 -0.16 -0.21 -0.07 0.26 -0.15 0.03 0.01 0.04 -0.10 -0.17 0.14 -0.03 -0.11 -0.04 -0.03 -0.01 0.04 0.10 0.17 0.14 0.03 0.11 -0.04 -0.05 -0.07 0.00 0.04 0.02 0.00 0.08 0.11 0.02 -0.08 -0.10 0.11 -0.07 0.32 0.07 0.08 0.11 -0.02 -0.08 -0.10 -0.11 -0.07 0.32 -0.07 -0.09 -0.10 -0.04 0.07 0.13 -0.30 0.08 -0.32 0.02 -0.09 -0.10 0.04 0.07 0.13 0.30 0.08 -0.32 -0.02 0.04 0.04 0.02 -0.12 -0.19 0.15 -0.03 -0.08 -0.13 0.04 0.04 -0.02 -0.12 -0.19 -0.15 -0.03 -0.08 0.13 0.00 0.00 0.04 0.00 0.00 0.39 0.02 -0.01 -0.06 -0.02 -0.09 0.25 -0.05 0.06 -0.26 -0.02 0.01 -0.06 0.02 0.09 0.25 0.05 -0.06 -0.26 0.00 0.05 0.00 0.01 0.06 0.37 -0.02 0.08 -0.06 0.00 -0.05 0.00 -0.01 -0.06 0.37 0.02 -0.08 -0.06 0.00 -0.03 -0.01 0.03 0.20 -0.16 -0.05 -0.07 0.22 0.00 0.03 -0.01 -0.03 -0.20 -0.16 0.05 0.07 0.22 0.00 0.00 0.29 0.00 0.00 0.26 -0.04 0.11 -0.14 0.00 0.17 -0.52 0.02 0.00 -0.18 0.04 -0.11 -0.14 0.00 -0.17 -0.52 -0.02 0.00 -0.18 0.01 0.01 0.00 -0.01 -0.01 -0.12 -0.01 0.06 0.08 -0.01 -0.01 0.00 0.01 0.01 -0.12 0.01 -0.06 0.08 -0.01 0.01 0.02 0.00 -0.10 0.10 0.03 0.05 -0.10 0.01 -0.01 0.02 0.00 0.10 0.10 -0.03 -0.05 -0.10 -0.09 0.06 0.00 0.09 0.29 0.00 0.10 -0.07 0.01 -0.08 -0.32 0.14 -0.08 0.16 -0.12 0.10 -0.07 -0.01 -0.08 -0.32 -0.14 -0.08 0.16 0.12 -0.06 0.05 -0.01 0.05 0.19 0.32 0.02 -0.07 -0.12 -0.06 0.05 0.01 0.05 0.19 -0.32 0.02 -0.07 0.12 0.01 -0.03 -0.01 0.00 0.15 -0.14 -0.05 -0.10 0.20 0.01 -0.03 0.01 0.00 0.15 0.14 -0.05 -0.10 -0.20 0.00 0.00 0.02 0.00 0.00 0.00 0.01 -0.02 -0.03 -0.01 -0.04 -0.18 0.01 0.02 0.45 -0.01 0.02 -0.03 0.01 0.04 -0.18 -0.01 -0.02 0.45 -0.08 0.02 -0.03 0.05 0.21 0.08 0.05 -0.11 0.31 0.08 -0.02 -0.03 -0.05 -0.21 0.08 -0.05 0.11 0.31 0.04 -0.01 0.00 -0.06 0.12 -0.11 -0.07 -0.16 0.17 -0.04 0.01 0.00 0.06 -0.12 -0.11 0.07 0.16 0.17 0.05 0.02 0.00 -0.03 -0.08 0.00 -0.02 -0.03 -0.02 0.02 0.03 -0.21 0.03 -0.04 0.39 -0.02 -0.03 0.02 0.02 0.03 0.21 0.03 -0.04 -0.39 -0.06 0.02 -0.04 0.04 0.17 -0.03 0.05 -0.07 0.41 -0.06 0.02 0.04 0.04 0.17 0.03 0.05 -0.07 -0.41 0.04 -0.01 0.00 -0.06 0.11 -0.10 -0.07 -0.15 0.16 0.04 -0.01 0.00 -0.06 0.11 0.10 -0.07 -0.15 -0.16 0.00 0.00 0.00 0.00 0.00 0.11 -0.05 0.00 -0.03 0.04 0.10 0.38 0.01 -0.08 -0.10 0.05 0.00 -0.03 -0.04 -0.10 0.38 -0.01 0.08 -0.10 0.03 -0.01 -0.02 -0.02 -0.05 -0.28 0.02 0.06 0.48 -0.03 0.01 -0.02 0.02 0.05 -0.28 -0.02 -0.06 0.48 0.02 0.01 0.00 -0.02 0.00 0.00 -0.02 -0.05 0.02 -0.02 -0.01 0.00 0.02 0.00 0.00 0.02 0.05 0.02 -0.04 0.02 0.00 0.02 0.09 0.00 -0.02 -0.02 0.00 0.01 0.02 0.37 -0.02 -0.05 -0.31 -0.02 -0.02 0.00 0.01 0.02 -0.37 -0.02 -0.05 0.31 0.02 0.01 -0.01 -0.02 -0.03 -0.28 0.02 0.06 0.39 0.02 0.01 0.01 -0.02 -0.03 0.28 0.02 0.06 -0.39 0.02 0.00 0.00 -0.02 0.04 -0.04 -0.02 -0.07 0.07 0.02 0.00 0.00 -0.02 0.04 0.04 -0.02 -0.07 -0.07 0.00 0.00 -0.01 0.00 0.00 0.29 -0.01 0.01 -0.08 0.02 0.05 0.26 0.02 0.01 0.43 0.01 -0.01 -0.08 -0.02 -0.05 0.26 -0.02 -0.01 0.43 0.03 -0.04 -0.02 0.00 -0.10 0.27 -0.03 0.02 -0.08 -0.03 0.04 -0.02 0.00 0.10 0.27 0.03 -0.02 -0.08 -0.03 0.03 0.01 0.02 -0.15 0.15 0.05 0.12 -0.19 0.03 -0.03 0.01 -0.02 0.15 0.15 -0.05 -0.12 -0.19 0.01 -0.04 0.00 0.01 -0.04 0.00 0.00 0.02 0.07 -0.04 -0.01 -0.39 0.01 -0.04 -0.29 0.00 0.02 -0.07 -0.04 -0.01 0.39 0.01 -0.04 0.29 -0.02 0.04 0.06 -0.02 0.07 -0.36 0.01 -0.04 -0.16 -0.02 0.04 -0.06 -0.02 0.07 0.36 0.01 -0.04 0.16 0.02 -0.03 -0.02 -0.02 0.15 -0.15 -0.04 -0.10 0.17 0.02 -0.03 0.02 -0.02 0.15 0.15 -0.04 -0.10 -0.17 0.00 0.00 -0.01 0.00 0.00 0.21 -0.01 0.01 -0.07 0.00 0.01 0.14 0.02 -0.02 0.22 0.01 -0.01 -0.07 0.00 -0.01 0.14 -0.02 0.02 0.22 -0.01 0.02 0.12 -0.03 0.02 -0.46 0.00 -0.05 -0.35 0.01 -0.02 0.12 0.03 -0.02 -0.46 0.00 0.05 -0.35 0.01 -0.02 -0.02 0.01 0.13 -0.13 -0.02 -0.06 0.13 -0.01 0.02 -0.02 -0.01 -0.13 -0.13 0.02 0.06 0.13 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.02 -0.11 0.04 0.03 0.32 -0.01 0.04 0.33 0.00 -0.02 0.11 0.04 0.03 -0.32 -0.01 0.04 -0.33 -0.01 0.01 0.11 -0.02 0.02 -0.36 0.00 -0.03 -0.30 -0.01 0.01 -0.11 -0.02 0.02 0.36 0.00 -0.03 0.30 0.01 -0.02 -0.02 0.02 0.09 -0.09 -0.01 -0.03 0.10 0.01 -0.02 0.02 0.02 0.09 0.09 -0.01 -0.03 -0.10 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 -0.05 -0.01 0.26 0.31 -0.01 -0.26 0.34 0.00 0.00 0.05 -0.01 -0.26 -0.31 -0.01 0.26 -0.34 0.00 0.00 0.03 0.01 -0.16 -0.20 0.03 0.17 -0.21 0.00 0.00 -0.03 0.01 0.16 0.20 0.03 -0.17 0.21 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.16 -0.20 0.04 0.17 -0.21 0.03 0.00 0.03 0.00 -0.16 -0.20 -0.04 0.17 -0.21 -0.03 0.00 -0.05 0.00 0.25 0.32 -0.05 -0.27 0.33 -0.02 0.00 -0.05 0.00 0.25 0.32 0.05 -0.27 0.33 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 0.03 0.00 0.00 -0.11 0.00 0.00 0.87 -0.04 0.01 0.06 0.05 0.16 -0.27 -0.04 0.00 -0.03 0.04 -0.01 0.06 -0.05 -0.16 -0.27 0.04 0.00 -0.03 0.00 -0.01 -0.01 0.02 0.03 -0.03 -0.03 0.04 0.04 0.00 0.01 -0.01 -0.02 -0.03 -0.03 0.03 -0.04 0.04 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.14 -0.01 0.04 0.01 -0.16 -0.19 -0.03 0.16 -0.21 0.00 0.01 -0.04 0.01 0.16 0.19 -0.03 -0.16 0.21 0.00 0.00 0.05 -0.01 -0.26 -0.32 0.04 0.27 -0.33 0.03 0.00 -0.05 -0.01 0.26 0.32 0.04 -0.27 0.33 0.03 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 -0.05 0.01 0.26 0.32 -0.06 -0.27 0.33 -0.05 0.00 -0.05 -0.01 0.26 0.32 0.06 -0.27 0.33 0.05 0.00 -0.03 0.00 0.16 0.21 -0.02 -0.17 0.21 0.00 0.00 -0.03 0.00 0.16 0.21 0.02 -0.17 0.21 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.03 -0.02 -0.02 -0.01 0.03 0.01 0.01 0.00 -0.02 -0.03 -0.02 0.02 0.01 0.03 -0.02 0.02 -0.05 0.35 -0.27 0.21 0.00 0.12 0.49 0.02 -0.02 -0.05 -0.35 0.27 0.21 0.00 -0.12 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.03 0.02 0.02 0.01 -0.03 0.01 0.01 0.00 -0.02 -0.03 -0.02 0.02 0.01 0.03 0.02 -0.02 0.05 -0.35 0.27 -0.21 0.00 -0.12 -0.49 0.02 -0.02 -0.05 -0.35 0.27 0.21 0.00 -0.12 0.49 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 -0.16 0.10 0.00 0.54 0.39 -0.04 0.03 0.04 0.00 0.16 -0.10 0.00 -0.54 -0.39 -0.04 0.01 0.00 0.00 -0.02 0.01 0.00 -0.10 -0.07 0.01 -0.01 0.00 0.00 0.02 -0.01 0.00 0.10 0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 -0.04 0.00 -0.11 0.06 0.00 0.54 0.39 -0.05 -0.04 -0.04 0.00 -0.11 0.06 0.00 0.54 0.39 0.05 0.01 0.01 0.00 -0.01 0.01 0.00 -0.14 -0.10 0.01 0.01 0.01 0.00 -0.01 0.01 0.00 -0.14 -0.10 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.11 0.08 0.00 0.06 0.04 0.00 0.00 0.01 0.00 0.11 -0.08 0.00 -0.06 -0.04 0.00 -0.03 -0.04 0.00 -0.19 0.12 0.01 0.53 0.38 -0.05 0.03 0.04 0.00 0.19 -0.12 0.01 -0.53 -0.38 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 0.06 0.00 0.11 0.08 -0.01 0.00 -0.01 0.00 -0.09 0.06 0.00 0.11 0.08 0.01 -0.03 -0.04 0.00 -0.20 0.13 0.01 0.52 0.37 -0.04 -0.03 -0.04 0.00 -0.20 0.13 -0.01 0.52 0.37 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.00 0.47 -0.34 -0.01 0.10 0.09 -0.01 0.05 -0.02 0.00 -0.47 0.34 -0.01 -0.10 -0.09 -0.01 0.03 -0.02 0.00 -0.31 0.22 0.01 -0.01 -0.01 0.00 -0.03 0.02 0.00 0.31 -0.22 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.04 0.02 0.00 0.45 -0.32 -0.01 0.04 0.04 0.00 -0.04 0.02 0.00 0.45 -0.32 0.01 0.04 0.04 0.00 0.03 -0.02 0.00 -0.35 0.25 0.01 -0.05 -0.04 0.01 0.03 -0.02 0.00 -0.35 0.25 -0.01 -0.05 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 0.00 0.27 -0.20 -0.01 0.11 0.09 -0.01 0.03 -0.01 0.00 -0.27 0.20 -0.01 -0.11 -0.09 -0.01 -0.05 0.02 0.00 0.45 -0.32 -0.02 0.18 0.14 -0.01 0.05 -0.02 0.00 -0.45 0.32 -0.02 -0.18 -0.14 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.04 0.01 0.00 0.33 -0.24 -0.01 0.11 0.09 -0.01 -0.04 0.01 0.00 0.33 -0.24 0.01 0.11 0.09 0.01 -0.05 0.01 0.00 0.42 -0.30 -0.02 0.17 0.13 -0.01 -0.05 0.01 0.00 0.42 -0.30 0.02 0.17 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 -0.26 0.21 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.03 0.06 -0.24 -0.34 -0.44 0.28 -0.04 0.03 0.00 -0.03 0.06 -0.24 0.34 -0.44 0.28 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.03 -0.06 0.25 0.36 0.46 -0.30 0.04 0.03 0.00 -0.03 0.06 -0.25 0.36 -0.46 0.30 0.04 -0.05 0.04 0.00 0.74 -0.58 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 -0.09 -0.12 -0.16 0.10 -0.01 0.01 0.00 -0.01 0.02 -0.09 0.12 -0.16 0.10 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 -0.04 -0.03 -0.05 0.31 0.45 -0.38 0.22 -0.04 -0.03 0.04 -0.03 0.05 -0.31 0.45 0.38 -0.22 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 0.04 0.03 0.05 -0.31 -0.45 0.38 -0.22 0.04 -0.03 0.04 -0.03 0.05 -0.31 0.45 0.38 -0.22 -0.04 7 1 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 1 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 1 14.00307 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 14.00307 1.00783 1.00783 14.00307 1.00783 1.00783 103.11095 126.08762 2360.49761 2426.86698 0.0 -0.09584 0.9954 0.0 0.9954 0.09584 1.0 0.0 0.0 asymmetric 1 0.68693 0.03669 0.03569 14.31339 0.76456 0.74365 523159.6 93.81 118.10 160.20 223.62 251.28 371.76 384.11 434.33 500.80 698.79 817.93 1219.30 1236.78 1279.19 1357.57 1371.36 1491.70 1558.70 1639.58 1676.83 1695.19 1720.73 1777.16 1786.90 1803.50 1978.12 2015.62 2042.53 2069.28 2089.78 2123.63 2182.81 2271.26 2302.70 2374.63 2384.87 2390.80 2395.11 2402.04 2651.20 2651.45 4537.23 4545.22 4569.91 4572.24 4607.45 4615.65 4646.47 4649.62 5372.24 5372.42 5373.99 5492.82 5492.83 0.199261 0.208265 0.209209 0.165198 -322.163817 -322.154813 -322.153869 -322.197880 130.688 30.328 92.631 0.000 0.000 0.000 0.889 2.981 39.809 0.889 2.981 28.070 128.911 24.367 24.751 1 0.597 1.971 4.293 2 0.600 1.961 3.840 3 0.607 1.940 3.245 4 0.620 1.897 2.605 5 0.627 1.874 2.385 6 0.667 1.749 1.673 7 0.672 1.734 1.616 8 0.694 1.670 1.406 9 0.726 1.579 1.175 10 0.842 1.282 0.695 11 0.924 1.099 0.507 0.103409e-75 -75.985443 -174.962949 0.465635e+16 15.668046 36.077008 0.825918e-89 -89.083063 -205.121333 1 0.316533e+01 0.500418 1.152256 2 0.250817e+01 0.399357 0.919553 3 0.183897e+01 0.264574 0.609204 4 0.130257e+01 0.114802 0.264340 5 0.115213e+01 0.061500 0.141609 6 0.752300e+00 -0.123609 -0.284620 7 0.725012e+00 -0.139655 -0.321567 8 0.629320e+00 -0.201129 -0.463116 9 0.530717e+00 -0.275137 -0.633526 10 0.342673e+00 -0.465120 -1.070978 11 0.271132e+00 -0.566819 -1.305150 0.371900e+03 2.570426 5.918624 1 0.370457e+01 0.568738 1.309568 2 0.305752e+01 0.485369 1.117604 3 0.240573e+01 0.381246 0.877852 4 0.189524e+01 0.277664 0.639345 5 0.175594e+01 0.244511 0.563007 6 0.140330e+01 0.147151 0.338828 7 0.138071e+01 0.140101 0.322595 8 0.130377e+01 0.115200 0.265259 9 0.122915e+01 0.089605 0.206323 10 0.110616e+01 0.043816 0.100891 11 0.106878e+01 0.028889 0.066519 0.100000e+01 0.000000 0.000000 0.411540e+08 7.614412 17.532832 0.304234e+06 5.483207 12.625552 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2695 1.3373 0.0000 1.8439 -45.5221 -47.8203 -40.9406 -5.5512 0.0000 0.0000 -0.7611 -3.0593 3.8204 -5.5512 0.0000 0.0000 2.1334 1.6814 0.0000 1.3279 -0.1121 0.0000 34.9740 31.3375 0.0000 0.0000 -82.9612 -147.8219 -1532.0894 -3.2687 0.0000 -4.5745 0.0000 0.0000 0.0000 -34.5207 -312.5366 -335.3500 0.0000 0.0000 -52.1134 (A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A') (A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') GINC-CL056 CPYE 2010-05-15T00:00:00.000 1 NHEt2NH2NH2_Cs_3 0 1 H1N1=1.00306124 C1N=1.45103094 H1AC=1.08720397 H1BC=1.09111262 C3C=1.52278949 H3AC=1.08641067 H3BC=1.08889535 N2C=1.45605291 H2NAN=1.00117704 H2NBN=1.00227698 C1NH=109.29563057 H1ACN=107.90615775 H1BCN=112.93383209 C3CN=110.91099033 H3ACC=109.30633316 H3BCC=108.87890402 N2CC=110.21533927 H2NANC=111.25351275 H2NBNC=111.13719018 C1NHX=117.28585414 H1ACNH=180.57004339 H1BCNH=62.70947621 C3CNH=-59.96198505 H3ACCN=62.07794604 H3BCCN=-54.6291698 N2CCN=180.13599117 H2NANCC=188.41282523 H2NBNCC=69.22742079 Version=AM64L-G03RevD.02 State=1-A' HF=-322.363078 RMSD=7.557e-10 RMSF=2.292e-05 ZeroPoint=0.199261 Thermal=0.2082652 Dipole=0.7215172,0.,-0.0754237 DipoleDeriv=-0.6651966,0.,-0.0428834,0.,-0.9957859,0.,-0.0579794,0.,-0.2630515,0.2608183,0.,0.0693052,0.,0.1237332,0.,-0.0192442,0.,-0.0050025,0.4000623,0.1528534,-0.0627409,0.1348455,0.539834,0.0591416,-0.014697,0.2352559,0.3176994,0.0217279,-0.0124126,0.0173015,0.0035813,-0.0061154,0.0217552,-0.016413,-0.0165024,-0.2012199,-0.2341277,-0.0681057,0.027126,0.0090387,-0.0691377,-0.0126398,0.0697034,-0.0177021,0.001814,0.4000622,-0.1528534,-0.0627408,-0.1348456,0.539834,-0.0591417,-0.014697,-0.2352559,0.3176994,0.0217279,0.0124126,0.0173015,-0.0035812,-0.0061154,-0.0217552,-0.0164129,0.0165024,-0.2012199,-0.2341277,0.0681057,0.027126,-0.0090387,-0.0691377,0.0126398,0.0697034,0.0177021,0.001814,0.3768566,0.060397,-0.0447829,0.1410129,0.5612511,0.0873057,0.0179879,0.1343297,0.3425567,0.0280225,-0.0124255,0.0144021,0.0004247,-0.0131573,-0.0101555,-0.0227603,-0.0028976,-0.2121419,-0.2361229,-0.0525705,0.0196987,-0.0514005,-0.0686125,-0.0176742,0.0540622,-0.0134906,0.0078236,0.3768566,-0.0603969,-0.0447829,-0.1410128,0.5612511,-0.0873057,0.0179878,-0.1343296,0.3425567,0.0280225,0.0124255,0.0144021,-0.0004247,-0.0131573,0.0101555,-0.0227603,0.0028975,-0.2121419,-0.236123,0.0525705,0.0196987,0.0514004,-0.0686125,0.0176741,0.0540622,0.0134906,0.0078236,-0.6461547,-0.1623948,0.0184096,-0.1206891,-0.7203977,-0.0876938,-0.0011418,-0.0870587,-0.3181325,0.2190085,0.1508756,-0.1003563,0.051316,0.050201,0.0100988,-0.0751559,-0.0104477,0.1752456,0.2729167,-0.0095641,0.0977312,-0.0315066,0.1621609,0.0176236,0.0270262,-0.0344115,0.020382,-0.6461546,0.1623948,0.0184096,0.120689,-0.7203977,0.0876938,-0.0011418,0.0870586,-0.3181326,0.2190086,-0.1508756,-0.1003562,-0.051316,0.050201,-0.0100987,-0.0751559,0.0104477,0.1752456,0.2729166,0.0095641,0.0977312,0.0315066,0.1621609,-0.0176236,0.0270263,0.0344115,0.0203821 Polar=61.2568907,-0.0000002,78.9921068,2.1342046,-0.0000002,60.5048542 PolarDeriv=-1.3065986,-0.0000009,5.860621,0.668065,-0.0000013,0.6867048,-0.0000032,2.6562072,0.0000017,-0.0000017,1.8110915,-0.0000015,0.5450659,-0.0000003,1.2019353,0.3172262,-0.0000004,-6.3209559,0.7111914,-0.0000003,-0.535826,0.4126181,0.,-0.2986311,0.0000005,0.0288062,0.0000001,0.,1.0498519,0.0000002,0.1581482,-0.0000007,1.3986572,0.9037851,-0.0000002,7.0664361,7.7535455,1.7862485,-4.5709099,-1.2895822,0.0699282,-0.5320944,1.8193338,-2.4439661,-0.4145183,0.1621019,-1.9992772,-0.1811711,-3.5095497,0.1003132,-3.1983407,0.4903151,0.2166344,6.9792252,-0.5933358,-0.2057654,1.1115983,-1.1043411,0.0032442,0.4520857,0.0465003,0.3258334,0.3121675,-0.1228789,-1.6790701,-0.1929663,-0.0687983,0.0171314,-1.0204919,-0.4650428,-0.2355626,-7.8278426,-8.3436315,-1.3656624,-1.5456443,1.0118228,-0.0209866,-0.5115425,-0.4960085,-1.7967516,-1.1021936,0.0514313,0.6187724,0.0097071,2.235578,0.0921352,1.4448179,-1.5809451,-0.3145212,0.2183967,7.7535445,-1.7862455,-4.5709056,-1.2895794,-0.0699253,-0.5320915,-1.8193315,-2.4439604,0.4145208,-0.1621018,-1.9992843,0.1811729,-3.5095446,-0.1003163,-3.1983476,0.4903154,-0.2166334,6.9792256,-0.5933368,0.2057652,1.1115993,-1.1043417,-0.0032438,0.4520858,-0.0464998,0.3258335,-0.3121663,0.1228783,-1.6790697,0.1929663,-0.0687979,-0.0171302,-1.0204933,-0.4650433,0.2355627,-7.8278423,-8.343631,1.3656634,-1.5456435,1.0118226,0.0209869,-0.5115427,0.4960071,-1.7967521,1.1021932,-0.0514309,0.6187729,-0.0097072,2.2355761,-0.0921357,1.4448175,-1.5809448,0.3145214,0.2183964,-7.0715728,-1.6756767,5.309353,1.2696537,0.1101201,1.0001377,-1.918041,2.9094859,-1.2246819,-0.3135784,2.3275606,0.03591,3.3603079,0.2402059,3.1795511,-0.4968842,0.1792042,-7.2242697,0.6269267,-0.0076436,-1.0486847,1.2860294,-0.0562784,-0.397722,-0.0919048,-0.2857143,-0.1960417,0.0841098,1.7221232,-0.246628,0.1647741,-0.1346626,0.9161795,0.6030904,-0.6764034,8.6620944,8.8356231,0.6382648,0.9012965,-0.7918134,0.1874869,0.4321942,0.7702755,1.7395714,1.0606739,0.0047945,-0.601025,0.0371756,-1.9378407,-0.0775111,-1.1664416,1.6503466,0.1328377,-0.0862875,-7.0715709,1.6756732,5.3093412,1.269653,-0.1101242,1.0001367,1.918043,2.90948,1.2246778,0.3135814,2.3275626,-0.0359087,3.3603,-0.2401964,3.1795592,-0.4968911,-0.1792032,-7.2242744,0.6269287,0.0076452,-1.0486842,1.2860304,0.0562794,-0.3977224,0.0919047,-0.2857147,0.1960412,-0.0841101,1.7221231,0.2466281,0.1647715,0.1346612,0.9161776,0.6030901,0.6764033,8.6620936,8.835624,-0.6382657,0.9012968,-0.7918141,-0.1874874,0.4321938,-0.7702763,1.7395724,-1.0606747,-0.004794,-0.6010245,-0.0371755,-1.9378374,0.0775105,-1.166442,1.6503476,-0.1328386,-0.0862874,-0.3096293,-0.9270026,-6.2455047,-1.2782651,0.0598239,-2.0988924,-0.0568893,-4.0387136,-0.911202,0.4782836,-2.2605167,0.5573057,-1.2040535,0.5487772,-3.2024598,-1.7757282,0.8191753,5.1370783,0.0786464,-1.4106121,2.8733908,0.6700878,-0.7123524,0.7261409,-0.7370342,2.1567453,-8.6445895,-0.5699829,1.8368779,-0.7513011,0.9013898,-0.9281414,3.1418649,0.6044015,-1.7058942,1.1750327,-0.6788683,-0.2756746,0.5527085,-0.3139348,0.1108842,0.7356548,0.0760658,0.0910017,-0.4341618,0.0595712,-1.3959162,-0.6036735,-0.2934135,0.1186328,-1.3949739,0.3599434,-2.1375343,-7.4061663,-0.3096326,0.9270017,-6.2455015,-1.2782633,-0.0598224,-2.0988903,0.0568882,-4.0387105,0.911205,-0.478286,-2.2605147,-0.5573092,-1.2040562,-0.5487808,-3.202462,-1.7757271,-0.8191755,5.1370787,0.0786473,1.4106116,2.8733907,0.6700875,0.7123519,0.7261405,0.7370348,2.1567457,8.6445888,0.5699832,1.8368782,0.7513016,0.901392,0.928143,3.141867,0.6044021,1.7058944,1.1750328,-0.6788703,0.2756756,0.5527073,-0.3139355,-0.1108843,0.7356546,-0.0760651,0.0910002,0.4341598,-0.0595707,-1.3959167,0.6036743,-0.2934118,-0.1186351,-1.3949756,0.3599428,2.1375335,-7.4061653 HyperPolar=-27.4709481,0.0000088,-2.86042,-0.0000534,2.7871276,-0.0000064,12.9275613,0.8273223,-0.0000021,-4.2831047 PG=CS [SG(H1N1),X(C4H12N2)] NImag=0 1 H1N1 1 1. 2 90. 1 C1N 2 C1NH 3 C1NHX 0 4 H1AC 1 H1ACN 2 H1ACNH 0 4 H1BC 1 H1BCN 2 H1BCNH 0 1 C1N 2 C1NH 3 -C1NHX 0 7 H1AC 1 H1ACN 2 -H1ACNH 0 7 H1BC 1 H1BCN 2 -H1BCNH 0 4 C3C 1 C3CN 2 C3CNH 0 10 H3AC 4 H3ACC 1 H3ACCN 0 10 H3BC 4 H3BCC 1 H3BCCN 0 7 C3C 1 C3CN 2 -C3CNH 0 13 H3AC 7 H3ACC 1 -H3ACCN 0 13 H3BC 7 H3BCC 1 -H3BCCN 0 10 N2C 4 N2CC 1 N2CCN 0 16 H2NAN 10 H2NANC 4 H2NANCC 0 16 H2NBN 10 H2NBNC 4 H2NBNCC 0 13 N2C 7 N2CC 1 -N2CCN 0 19 H2NAN 13 H2NANC 7 -H2NANCC 0 19 H2NBN 13 H2NBNC 7 -H2NBNCC 0 Gaussian 03 15-May-2010 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RMP2-FC 6-31G(d) FOpt #N mp2/6-31g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0629 AuxInfo=1/0/N:3;6;9;12;1;15;18;2;4;5;7;8;10;11;13;14;16;17;19;20/rA:20nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.0497,.3941,0;-.845,1.0053,0;-.0521,-.3959,1.2171;.8226,-1.0414,1.1984;-.9237,-1.0471,1.2997;-.0521,-.3959,-1.2171;.8226,-1.0414,-1.1984;-.9237,-1.0471,-1.2997;.0153,.4999,2.4467;-.8648,1.1363,2.4761;.8812,1.1543,2.3588;.0153,.4999,-2.4467;-.8648,1.1363,-2.4761;.8812,1.1543,-2.3588;.0153,-.3077,3.6582;-.0776,.2636,4.4752;.8728,-.818,3.7524;.0153,-.3077,-3.6582;-.0776,.2636,-4.4752;.8728,-.818,-3.7524; mem=1Gb rwf=/globalscratch/cpye/ NoSave chk=NHEt2NH2NH2_Cs_3 #N mp2/6-31g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 1/10=3,18=40,29=7,38=1/1,3 2/14=103,29=3,40=1/2 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3 4/5=1/1 5/5=2,38=6/2 8/6=4,10=2/1 9/15=2,16=-3/6 10/5=1/2 6/7=2,8=2,9=2,10=2/1 7/12=2/1,2,3,16 1/18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2/1 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 8/6=4,10=2/1 9/15=2,16=-3/6 10/5=1/2 7/12=2/1,2,3,16 1/18=40/3(-8) 2/29=3/2 6/7=2,8=2,9=2,10=2/1 99//99 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 38 100 Berny optimization. local minimum Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01122 0.01447 0.01982 0.18034 0.27142 0.31553 0.32237 0.37192 0.38824 0.38983 0.49933 0.57485 0.60135 0.65887 0.69978 0.71823 0.72955 0.75895 0.80110 0.86010 0.87270 0.91643 0.98769 1.00790 1.02297 1.06092 1.07331 1.30364 -3.83340681e-08 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000018 0.000811 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.191956e-08 Optimization completed. -- Stationary point found. 1 14.3133890 0.7645596 0.7436507 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0629 AuxInfo=1/0/N:3;6;9;12;1;15;18;2;4;5;7;8;10;11;13;14;16;17;19;20/rA:20nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.0221,.4258,0;-.865,1.0038,0;-.0368,-.3877,1.2145;.8595,-1.0215,1.1996;-.9047,-1.0643,1.2864;-.0368,-.3877,-1.2145;.8595,-1.0215,-1.1996;-.9047,-1.0643,-1.2864;-.0003,.5,2.4489;-.9051,1.119,2.4735;.8569,1.1846,2.3603;-.0003,.5,-2.4489;-.9051,1.119,-2.4735;.8569,1.1846,-2.3603;-.0003,-.3332,3.6562;-.069,.2595,4.4818;.8968,-.8112,3.7311;-.0003,-.3332,-3.6562;-.069,.2595,-4.4818;.8968,-.8112,-3.7311; 13.9752701 0.7651112 0.7434997 -15.53593 -15.53463 -15.53463 -11.23998 -11.23997 -11.23605 -11.23603 -1.21286 -1.17794 -1.16489 -0.99340 -0.91800 -0.81978 -0.81356 -0.67255 -0.66370 -0.66314 -0.64007 -0.58971 -0.58624 -0.56188 -0.54331 -0.53620 -0.49238 -0.48609 -0.47185 -0.38423 -0.38098 -0.36088 0.22737 0.23152 0.23547 0.25941 0.29231 0.29957 0.30318 0.33004 0.33486 0.34043 0.36051 0.36996 0.37020 0.40478 0.42554 0.43060 0.45500 0.46648 0.53127 0.70979 0.76558 0.77202 0.79371 0.80841 0.81157 0.88350 0.90677 0.90827 0.94681 0.94752 1.00487 1.00705 1.01475 1.02853 1.05402 1.09378 1.09589 1.11737 1.13025 1.18103 1.18319 1.19828 1.20747 1.22356 1.23063 1.23410 1.23688 1.24297 1.25606 1.27040 1.27682 1.33521 1.40566 1.46911 1.48865 1.54043 1.64651 1.68518 1.71969 1.72140 1.82292 1.86232 1.86922 1.98385 2.07696 2.09609 2.13559 2.21250 2.23988 2.26159 2.27696 2.29090 2.33180 2.34222 2.39441 2.43173 2.45270 2.47103 2.53164 2.54453 2.62523 2.63721 2.69487 2.70833 2.76964 2.82490 2.84859 2.87043 2.93404 2.93491 2.99879 3.06099 3.10357 3.24861 3.30504 4.19938 4.22470 4.40194 4.66859 4.68028 4.86064 4.94258 1-A'. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N H C H H C H H C H H C H H N H H N H H -0.731998 0.330428 -0.095118 0.150005 0.153832 -0.095118 0.150005 0.153832 -0.129468 0.151484 0.152154 -0.129468 0.151484 0.152154 -0.853269 0.338830 0.332335 -0.853269 0.338830 0.332335 0.00000 1.2749 1.2937 0.0000 1.8163 -44.6791 -46.7927 -39.5703 -5.0168 0.0000 0.0000 -0.9984 -3.1120 4.1104 -5.0168 0.0000 0.0000 1.9938 1.1632 0.0000 1.1062 -0.2528 0.0000 34.4280 29.1650 0.0000 0.0000 -77.7071 -139.4407 -1480.6783 -1.7467 0.0000 -2.4892 0.0000 0.0000 0.0000 -32.3959 -301.1520 -324.9625 0.0000 0.0000 -45.6120 (A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A") 0.3931250637e-01 0.2365314460e+00 0.3931250637e-01 -0.1244236236e+00 -0.7594732728e+00 -0.1244236236e+00 0.1146802711e+01 -0.1008320520e+01 -0.32335965959492e+03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 1 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 1 0.012871472 0.000000000 -0.013143115 -0.001667974 0.000000000 0.015221261 0.001949050 -0.001775496 0.004412083 0.000422739 0.000206848 -0.007159296 -0.007949677 -0.002495289 0.001524582 0.001949050 0.001775496 0.004412083 0.000422739 -0.000206848 -0.007159296 -0.007949677 0.002495289 0.001524582 -0.001975926 0.000973055 -0.004554261 -0.000493718 0.000279309 0.006794805 0.007750595 0.003230373 -0.001400956 -0.001975926 -0.000973055 -0.004554261 -0.000493718 -0.000279309 0.006794805 0.007750595 -0.003230373 -0.001400956 -0.015157067 0.007822780 0.006612455 0.006733360 -0.010848767 0.006130605 0.003118896 -0.000015614 -0.013399089 -0.015157067 -0.007822780 0.006612455 0.006733360 0.010848767 0.006130605 0.003118896 0.000015614 -0.013399089 0.015221261 0.006595901 0.3972600043e-01 0.2401342537e+00 0.3972600043e-01 -0.1247539012e+00 -0.7634330661e+00 -0.1247539012e+00 0.1148732456e+01 -0.1012940868e+01 -0.32336226515474e+03 0.3977907433e-01 0.2405878805e+00 0.3977907433e-01 -0.1247917391e+00 -0.7639370121e+00 -0.1247917391e+00 0.1148976079e+01 -0.1013520490e+01 -0.32336229914169e+03 8 -322.348809828 0.0000 0.3977703277e-01 0.2405708315e+00 0.3977703277e-01 -0.1247884865e+00 -0.7639130354e+00 -0.1247884865e+00 0.1148966882e+01 -0.1013490008e+01 -0.32336229983624e+03 PT291.300S 2010-05-15T09:16:28.000 -15.54281 -15.54199 -15.54199 -11.24386 -11.24386 -11.24024 -11.24022 -1.20989 -1.17428 -1.16074 -0.99109 -0.91534 -0.81545 -0.80774 -0.67042 -0.65658 -0.65648 -0.63859 -0.58512 -0.58243 -0.55612 -0.53887 -0.53339 -0.48688 -0.48425 -0.46962 -0.39010 -0.38699 -0.36791 0.22341 0.22772 0.23127 0.25617 0.28924 0.29569 0.29906 0.32575 0.33101 0.33772 0.35465 0.36749 0.36774 0.40052 0.42105 0.42548 0.45269 0.46208 0.52588 0.70872 0.76699 0.76728 0.79512 0.80620 0.81468 0.88197 0.90150 0.90650 0.94580 0.94698 1.00139 1.00823 1.01231 1.02342 1.04493 1.08318 1.09532 1.10923 1.12416 1.17414 1.17675 1.18591 1.19754 1.21437 1.21782 1.21875 1.22565 1.22871 1.25134 1.26229 1.26316 1.33315 1.39719 1.44582 1.48970 1.54997 1.64959 1.69780 1.71320 1.72358 1.81811 1.86209 1.87136 1.97058 2.07840 2.09219 2.12762 2.19498 2.22298 2.24955 2.27238 2.28060 2.32830 2.33746 2.38776 2.41592 2.43892 2.45378 2.51614 2.54848 2.59816 2.61980 2.68052 2.69256 2.75488 2.79969 2.81485 2.83859 2.91638 2.92625 2.98902 3.04865 3.09772 3.23499 3.30460 4.18599 4.21309 4.39522 4.66165 4.67482 4.85516 4.93738 1-A'. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N H C H H C H H C H H C H H N H H N H H -0.722271 0.326322 -0.099223 0.149727 0.155624 -0.099223 0.149727 0.155624 -0.134015 0.151292 0.152786 -0.134015 0.151292 0.152786 -0.841860 0.335288 0.328354 -0.841860 0.335288 0.328354 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3292 1.3658 0.0000 1.9058 -44.6754 -47.3854 -40.2903 -4.9840 0.0000 0.0000 -0.5584 -3.2684 3.8267 -4.9840 0.0000 0.0000 2.0576 1.2259 0.0000 1.0990 -0.2724 0.0000 35.9426 31.7783 0.0000 0.0000 -78.6825 -142.8734 -1504.4772 -1.4354 0.0000 -1.5897 0.0000 0.0000 0.0000 -33.0004 -301.5180 -330.9082 0.0000 0.0000 -44.8021 (A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A') (A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A') (A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') GINC-CL056 CPYE 2010-05-15T00:00:00.000 1 NHEt2NH2NH2_Cs_3 0 1 H1N1=1.0220377 C1N=1.46188187 H1AC=1.09784386 H1BC=1.10274181 C3C=1.52092379 H3AC=1.09651824 H3BC=1.10053951 N2C=1.46687431 H2NAN=1.01864678 H2NBN=1.0192997 C1NH=107.84087891 H1ACN=107.56404089 H1BCN=113.79752826 C3CN=110.43740297 H3ACC=109.14043512 H3BCC=108.44899426 N2CC=109.65874602 H2NANC=109.66677717 H2NBNC=109.08099668 C1NHX=119.22020469 H1ACNH=178.84414462 H1BCNH=60.73677001 C3CNH=-62.10904262 H3ACCN=63.01982343 H3BCCN=-53.28802003 N2CCN=180.63908664 H2NANCC=185.56982683 H2NBNCC=70.10265408 Version=AM64L-G03RevD.02 State=1-A' HF=-322.3488098 MP2=-323.3622998 RMSD=4.865e-09 RMSF=9.020e-06 Thermal=0. Dipole=0.7322685,0.,-0.1326607 PG=CS [SG(H1N1),X(C4H12N2)] 1 H1N1 1 1. 2 90. 1 C1N 2 C1NH 3 C1NHX 0 4 H1AC 1 H1ACN 2 H1ACNH 0 4 H1BC 1 H1BCN 2 H1BCNH 0 1 C1N 2 C1NH 3 -C1NHX 0 7 H1AC 1 H1ACN 2 -H1ACNH 0 7 H1BC 1 H1BCN 2 -H1BCNH 0 4 C3C 1 C3CN 2 C3CNH 0 10 H3AC 4 H3ACC 1 H3ACCN 0 10 H3BC 4 H3BCC 1 H3BCCN 0 7 C3C 1 C3CN 2 -C3CNH 0 13 H3AC 7 H3ACC 1 -H3ACCN 0 13 H3BC 7 H3BCC 1 -H3BCCN 0 10 N2C 4 N2CC 1 N2CCN 0 16 H2NAN 10 H2NANC 4 H2NANCC 0 16 H2NBN 10 H2NBNC 4 H2NBNCC 0 13 N2C 7 N2CC 1 -N2CCN 0 19 H2NAN 13 H2NANC 7 -H2NANCC 0 19 H2NBN 13 H2NBNC 7 -H2NBNCC 0 Gaussian 03 28 CS[SG(HN),X(C4H12N2)] RMP2-FC 6-31G(d) Freq #N Geom=AllCheck Guess=Read SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0629 AuxInfo=1/0/N:3;6;9;12;1;15;18;2;4;5;7;8;10;11;13;14;16;17;19;20/rA:20nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:;0,0,1.022;-.6793,-1.2145,-.4479;-.6952,-1.1996,-1.5455;-1.7281,-1.2864,-.1147;-.6793,1.2145,-.4479;-.6952,1.1996,-1.5455;-1.7281,1.2864,-.1147;.0735,-2.4489,.024;.0723,-2.4735,1.1203;1.1228,-2.3603,-.2958;.0735,2.4489,.024;.0723,2.4735,1.1203;1.1228,2.3603,-.2958;-.6137,-3.6562,-.4471;-.1637,-4.4818,-.0553;-.5006,-3.7311,-1.4574;-.6137,3.6562,-.4471;-.1637,4.4818,-.0553;-.5006,3.7311,-1.4574; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk RMP2(FC)/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=3,8=1,10=2,19=11,30=-1/1 9/15=3,16=-3/6 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10 10/6=2,21=1/2 8/6=4,8=1,10=2,19=11,30=-1/11,4 10/5=1,20=4/2 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12 6/7=2,8=2,9=2,10=2/1 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16 1/10=4,30=1,46=1/3 99//99 NHEt2NH2NH2_Cs_3 Z-Matrix taken from the checkpoint file: NHEt2NH2NH2_Cs_3.chk Charge = 0 Multiplicity = 1 N H,1,H1N1 X,1,1.,2,90. C,1,C1N,2,C1NH,3,C1NHX,0 H,4,H1AC,1,H1ACN,2,H1ACNH,0 H,4,H1BC,1,H1BCN,2,H1BCNH,0 C,1,C1N,2,C1NH,3,-C1NHX,0 H,7,H1AC,1,H1ACN,2,-H1ACNH,0 H,7,H1BC,1,H1BCN,2,-H1BCNH,0 C,4,C3C,1,C3CN,2,C3CNH,0 H,10,H3AC,4,H3ACC,1,H3ACCN,0 H,10,H3BC,4,H3BCC,1,H3BCCN,0 C,7,C3C,1,C3CN,2,-C3CNH,0 H,13,H3AC,7,H3ACC,1,-H3ACCN,0 H,13,H3BC,7,H3BCC,1,-H3BCCN,0 N,10,N2C,4,N2CC,1,N2CCN,0 H,16,H2NAN,10,H2NANC,4,H2NANCC,0 H,16,H2NBN,10,H2NBNC,4,H2NBNCC,0 N,13,N2C,7,N2CC,1,-N2CCN,0 H,19,H2NAN,13,H2NANC,7,-H2NANCC,0 H,19,H2NBN,13,H2NBNC,7,-H2NBNCC,0 Variables: H1N1=1.0220377 C1N=1.46188187 H1AC=1.09784386 H1BC=1.10274181 C3C=1.52092379 H3AC=1.09651824 H3BC=1.10053951 N2C=1.46687431 H2NAN=1.01864678 H2NBN=1.0192997 C1NH=107.84087891 H1ACN=107.56404089 H1BCN=113.79752826 C3CN=110.43740297 H3ACC=109.14043512 H3BCC=108.44899426 N2CC=109.65874602 H2NANC=109.66677717 H2NBNC=109.08099668 C1NHX=119.22020469 H1ACNH=178.84414462 H1BCNH=60.73677001 C3CNH=-62.10904262 H3ACCN=63.01982343 H3BCCN=-53.28802003 N2CCN=180.63908664 H2NANCC=185.56982683 H2NBNCC=70.10265408 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) 0.01199 0.01493 0.01904 0.18573 0.24882 0.28718 0.29241 0.33622 0.35528 0.35901 0.44398 0.52466 0.55352 0.60756 0.65513 0.66460 0.67785 0.70881 0.74185 0.79344 0.80772 0.83847 0.89640 0.90551 0.92882 0.95784 0.97464 1.19997 Angle between quadratic step and forces= 69.80 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000018 0.000788 0.000268 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.312681e-08 Optimization completed. -- Stationary point found. 1 0.000000 1.022038 0.000000 1.461882 2.024146 0.000000 2.076294 2.917996 1.097844 0.000000 2.157337 2.435805 1.102742 1.766790 0.000000 1.461882 2.024146 2.429005 2.651989 2.732245 0.000000 2.076294 2.917996 2.651989 2.399247 3.048624 1.097844 0.000000 2.157337 2.435805 2.732245 3.048624 2.572708 1.102742 1.766790 0.000000 2.450116 2.645467 1.520924 2.148274 2.148604 3.769611 4.045502 4.149347 0.000000 2.716345 2.476522 2.146905 3.052589 2.485146 4.077446 4.602982 4.347783 1.096518 0.000000 2.630477 2.927223 2.140982 2.492828 3.051862 4.006285 4.188105 4.632359 1.100540 1.766832 0.000000 2.450116 2.645467 3.769611 4.045502 4.149347 1.520924 2.148274 2.148604 4.897788 5.043001 4.932747 0.000000 2.716345 2.476522 4.077446 4.602982 4.347783 2.146905 3.052589 2.485146 5.043001 4.947031 5.145382 1.096518 0.000000 2.630477 2.927223 4.006285 4.188105 4.632359 2.140982 2.492828 3.051862 4.932747 5.145382 4.720663 1.100540 1.766832 0.000000 3.734173 3.987805 2.442545 2.692150 2.639780 4.871110 4.979132 5.077492 1.466874 2.079904 2.171971 6.161653 6.363986 6.263904 0.000000 4.485094 4.612334 3.330919 3.643590 3.558299 5.733017 5.897582 5.976791 2.048200 2.338952 2.492681 6.935171 7.057872 6.966151 1.018647 0.000000 4.036807 4.507698 2.717430 2.540507 3.047364 5.050772 4.935380 5.337101 2.041631 2.924727 2.421507 6.380974 6.743149 6.410188 1.019300 1.625666 0.000000 3.734173 3.987805 4.871110 4.979132 5.077492 2.442545 2.692150 2.639780 6.161653 6.363986 6.263904 1.466874 2.079904 2.171971 7.312329 8.159775 7.456908 0.000000 4.485094 4.612334 5.733017 5.897582 5.976791 3.330919 3.643590 3.558299 6.935171 7.057872 6.966151 2.048200 2.338952 2.492681 8.159775 8.963530 8.338524 1.018647 0.000000 4.036807 4.507698 5.050772 4.935380 5.337101 2.717430 2.540507 3.047364 6.380974 6.743149 6.410188 2.041631 2.924727 2.421507 7.456908 8.338524 7.462260 1.019300 1.625666 0.000000 C4H13N3 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0629 AuxInfo=1/0/N:3;6;9;12;1;15;18;2;4;5;7;8;10;11;13;14;16;17;19;20/rA:20nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.0221,.4258,0;-.865,1.0038,0;-.0368,-.3877,1.2145;.8595,-1.0215,1.1996;-.9047,-1.0643,1.2864;-.0368,-.3877,-1.2145;.8595,-1.0215,-1.1996;-.9047,-1.0643,-1.2864;-.0003,.5,2.4489;-.9051,1.119,2.4735;.8569,1.1846,2.3603;-.0003,.5,-2.4489;-.9051,1.119,-2.4735;.8569,1.1846,-2.3603;-.0003,-.3332,3.6562;-.069,.2595,4.4818;.8968,-.8112,3.7311;-.0003,-.3332,-3.6562;-.069,.2595,-4.4818;.8968,-.8112,-3.7311; 13.9752701 0.7651112 0.7434997 (A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A') 1 -322.348809828 0.0000 0.3977703277e-01 0.2405708315e+00 0.3977703277e-01 -0.1247884864e+00 -0.7639130353e+00 -0.1247884864e+00 0.1148966882e+01 -0.1013490008e+01 -0.32336229983595e+03 0.3977703277e-01 0.2405708315e+00 0.3977703277e-01 -0.1247884864e+00 -0.7639130353e+00 -0.1247884864e+00 0.1624884548e+01 -0.1013490008e+01 -0.32336229983595e+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT1773.700S 2010-05-15T09:50:17.000 -15.54281 -15.54199 -15.54199 -11.24386 -11.24386 -11.24024 -11.24022 -1.20989 -1.17428 -1.16074 -0.99109 -0.91534 -0.81545 -0.80774 -0.67042 -0.65658 -0.65648 -0.63859 -0.58512 -0.58243 -0.55612 -0.53887 -0.53339 -0.48688 -0.48425 -0.46962 -0.39010 -0.38699 -0.36791 0.22341 0.22772 0.23127 0.25617 0.28924 0.29569 0.29906 0.32575 0.33101 0.33772 0.35465 0.36749 0.36774 0.40052 0.42105 0.42548 0.45269 0.46208 0.52588 0.70872 0.76699 0.76728 0.79512 0.80620 0.81468 0.88197 0.90150 0.90650 0.94580 0.94698 1.00139 1.00823 1.01231 1.02342 1.04493 1.08318 1.09532 1.10923 1.12416 1.17414 1.17675 1.18591 1.19754 1.21437 1.21782 1.21875 1.22565 1.22871 1.25134 1.26229 1.26316 1.33315 1.39719 1.44582 1.48970 1.54997 1.64959 1.69780 1.71320 1.72358 1.81811 1.86209 1.87136 1.97058 2.07840 2.09219 2.12762 2.19498 2.22298 2.24955 2.27238 2.28060 2.32830 2.33746 2.38776 2.41592 2.43892 2.45378 2.51614 2.54848 2.59816 2.61980 2.68052 2.69256 2.75488 2.79969 2.81485 2.83859 2.91638 2.92625 2.98902 3.04865 3.09772 3.23499 3.30460 4.18599 4.21309 4.39522 4.66165 4.67482 4.85516 4.93738 1-A'. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N H C H H C H H C H H C H H N H H N H H -0.722271 0.326322 -0.099223 0.149727 0.155624 -0.099223 0.149727 0.155624 -0.134015 0.151292 0.152786 -0.134015 0.151292 0.152786 -0.841860 0.335288 0.328354 -0.841860 0.335288 0.328354 0.00000 53.910 -3.899 56.813 0.000 0.000 78.620 51.413 -3.890 51.971 0.000 0.000 52.811 -5.8008 -1.6026 -1.2838 -0.0008 0.0007 0.0008 62.8346 80.0732 105.9828 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 A'|A"|A'|A"|A'|A"|A'|A"|A'|A'|A"|A"|A'|A'|A"|A'|A"|A'|A'|A"|A'|A"|A"|A'|A"|A'|A"|A'|A"|A'|A"|A'|A"|A'|A"|A"|A'|A"|A'|A"|A'|A"|A'|A"|A'|A"|A'|A"|A'|A'|A"|A'|A"|A' 62.8346 80.0732 105.9828 151.0257 165.2549 257.6047 269.2487 289.8008 336.3665 460.5598 541.3892 827.6792 830.9637 862.6646 923.4138 928.7205 1000.1302 1043.1724 1086.2500 1108.6045 1123.7175 1150.3979 1176.5217 1187.4781 1190.1033 1309.0674 1314.0081 1330.4270 1350.4558 1362.3332 1380.9255 1415.6799 1475.7988 1492.3586 1527.1799 1568.1506 1575.4098 1582.9198 1587.5214 1724.1921 1724.3938 3040.6042 3042.1139 3061.4687 3062.3371 3111.4811 3112.6515 3137.5434 3137.7755 3498.6289 3511.6650 3511.6733 3611.9718 3611.9750 3.5198 1.7238 3.7670 2.4394 2.2227 1.3609 1.1617 2.0254 4.1715 3.0603 4.2310 1.0917 1.0976 1.2244 1.2539 1.3078 2.0621 2.0909 1.9601 2.5316 2.8020 1.5349 1.2669 1.8702 3.4074 1.6545 1.2869 1.3067 1.1405 1.0977 1.2762 1.3145 1.5205 1.6304 1.2537 1.0836 1.0863 1.0950 1.0916 1.0867 1.0871 1.0656 1.0669 1.0649 1.0647 1.0966 1.0951 1.1024 1.1012 1.0736 1.0504 1.0504 1.0921 1.0921 0.0082 0.0065 0.0249 0.0328 0.0358 0.0532 0.0496 0.1002 0.2781 0.3825 0.7307 0.4406 0.4466 0.5368 0.6300 0.6646 1.2153 1.3406 1.3627 1.8332 2.0846 1.1968 1.0332 1.5538 2.8434 1.6705 1.3091 1.3627 1.2255 1.2003 1.4339 1.5522 1.9511 2.1394 1.7228 1.5700 1.5885 1.6166 1.6208 1.9035 1.9046 5.8045 5.8175 5.8807 5.8826 6.2552 6.2513 6.3941 6.3878 7.7426 7.6319 7.6320 8.3947 8.3945 0.2686 0.5732 0.3721 6.7857 22.2629 12.1655 51.7081 44.9890 5.3613 1.6495 6.9037 5.8578 82.6798 9.2914 66.3188 236.5798 0.5186 2.5621 1.1394 27.2580 0.0092 0.2513 6.6025 11.3159 47.2631 3.8831 17.6177 8.7428 2.5990 0.7653 3.7268 0.1042 5.6866 1.3503 26.7204 2.5445 0.1803 5.3993 0.3193 29.9725 35.3821 7.3270 47.5424 7.3456 140.4949 0.0169 12.2714 0.1762 125.5820 0.3629 0.3049 0.3515 0.0049 0.4296 0.21 0.01 0.00 0.21 0.02 0.00 0.18 0.00 -0.01 0.23 0.08 0.08 0.22 -0.07 -0.10 0.18 0.00 0.01 0.23 0.08 -0.08 0.22 -0.07 0.10 -0.04 0.00 0.00 -0.06 -0.03 -0.14 -0.05 0.03 0.15 -0.04 0.00 0.00 -0.06 -0.03 0.14 -0.05 0.03 -0.15 -0.22 -0.01 0.00 -0.36 -0.01 -0.01 -0.22 0.01 0.14 -0.22 -0.01 0.00 -0.36 -0.01 0.01 -0.22 0.01 -0.14 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 -0.13 -0.12 -0.05 -0.13 0.12 0.05 0.04 0.00 0.00 0.13 0.12 -0.05 0.13 -0.12 0.05 0.15 0.00 0.00 0.30 0.22 -0.03 0.32 -0.21 0.01 -0.15 0.00 0.00 -0.30 -0.22 -0.03 -0.32 0.21 0.01 -0.09 0.01 0.00 0.08 0.04 0.00 -0.22 -0.24 0.01 0.09 -0.01 0.00 -0.08 -0.04 0.00 0.22 0.24 0.01 0.04 0.22 0.00 0.05 0.23 0.00 -0.01 0.15 -0.04 -0.02 0.14 -0.07 -0.02 0.15 -0.13 -0.01 0.15 0.04 -0.02 0.14 0.07 -0.02 0.15 0.13 -0.04 -0.01 0.07 -0.06 -0.05 0.19 -0.06 0.04 0.17 -0.04 -0.01 -0.07 -0.06 -0.05 -0.19 -0.06 0.04 -0.17 0.03 -0.22 -0.07 0.02 -0.37 0.04 0.05 -0.20 -0.18 0.03 -0.22 0.07 0.02 -0.37 -0.04 0.05 -0.20 0.18 0.00 0.00 0.00 0.00 0.00 0.17 0.22 -0.02 -0.01 0.35 0.16 -0.05 0.36 -0.18 0.03 -0.22 0.02 -0.01 -0.35 -0.16 -0.05 -0.36 0.18 0.03 0.06 -0.01 -0.01 0.04 -0.03 -0.14 0.06 0.01 0.10 -0.06 0.01 -0.01 -0.04 0.03 -0.14 -0.06 -0.01 0.10 -0.09 0.01 0.00 -0.21 0.02 -0.02 -0.10 0.01 0.14 0.09 -0.01 0.00 0.21 -0.02 -0.02 0.10 -0.01 0.14 0.23 -0.03 0.00 0.43 0.27 0.00 -0.07 -0.02 0.00 -0.17 -0.17 0.14 -0.19 0.11 -0.12 -0.07 -0.02 0.00 -0.17 -0.17 -0.14 -0.19 0.11 0.12 -0.11 0.00 -0.01 -0.18 -0.11 0.03 -0.19 0.09 -0.07 -0.11 0.00 0.01 -0.18 -0.11 -0.03 -0.19 0.09 0.07 0.07 0.02 0.01 -0.08 0.02 -0.01 0.18 0.22 0.02 0.07 0.02 -0.01 -0.08 0.02 0.01 0.18 0.22 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.03 0.07 0.03 0.08 0.13 0.06 0.08 0.01 0.04 -0.03 -0.07 0.03 -0.08 -0.13 0.06 -0.08 -0.01 0.04 -0.03 0.07 0.03 -0.06 0.03 0.05 -0.05 0.10 0.07 0.03 -0.07 0.03 0.06 -0.03 0.05 0.05 -0.10 0.07 -0.02 -0.03 -0.03 0.41 -0.07 0.04 -0.16 -0.34 -0.32 0.02 0.03 -0.03 -0.41 0.07 0.04 0.16 0.34 -0.32 -0.04 0.02 0.00 -0.05 0.00 0.00 -0.02 0.01 0.01 -0.04 -0.02 -0.03 -0.04 0.04 0.03 -0.02 0.01 -0.01 -0.04 -0.02 0.03 -0.04 0.04 -0.03 0.05 -0.02 0.03 0.07 0.02 0.05 0.07 -0.04 0.05 0.05 -0.02 -0.03 0.07 0.02 -0.05 0.07 -0.04 -0.05 0.01 -0.02 0.03 -0.48 -0.06 0.01 0.17 0.32 0.32 0.01 -0.02 -0.03 -0.48 -0.06 -0.01 0.17 0.32 -0.32 0.00 0.00 0.05 0.00 0.00 0.12 0.00 -0.13 -0.03 0.04 -0.08 -0.05 0.02 -0.16 -0.09 0.00 0.13 -0.03 -0.04 0.08 -0.05 -0.02 0.16 -0.09 -0.04 -0.09 -0.05 -0.06 -0.12 -0.11 -0.07 -0.07 -0.14 0.04 0.09 -0.05 0.06 0.12 -0.11 0.07 0.07 -0.14 0.00 0.09 0.07 0.45 0.26 -0.01 -0.14 -0.20 -0.10 0.00 -0.09 0.07 -0.45 -0.26 -0.01 0.14 0.20 -0.10 0.02 0.00 0.00 0.03 0.02 0.00 0.00 0.03 0.10 0.01 0.04 0.11 0.02 0.01 0.07 0.00 0.03 -0.10 0.01 0.04 -0.11 0.02 0.01 -0.07 -0.03 -0.03 0.21 -0.05 -0.05 0.24 -0.05 0.00 0.23 -0.03 -0.03 -0.21 -0.05 -0.05 -0.24 -0.05 0.00 -0.23 0.00 0.00 0.27 0.32 0.10 0.23 -0.09 -0.20 0.13 0.00 0.00 -0.27 0.32 0.10 -0.23 -0.09 -0.20 -0.13 0.00 0.22 0.00 -0.09 0.09 0.00 0.00 -0.02 -0.15 0.00 0.00 -0.30 0.00 -0.04 -0.34 0.00 -0.02 0.15 0.00 0.00 0.30 0.00 -0.04 0.34 -0.01 -0.17 -0.07 0.00 -0.15 -0.10 -0.02 -0.16 -0.13 -0.01 -0.17 0.07 0.00 -0.15 0.10 -0.02 -0.16 0.13 0.00 0.05 0.08 0.12 0.28 -0.07 -0.02 0.01 0.15 0.00 0.05 -0.08 0.12 0.28 0.07 -0.02 0.01 -0.15 0.00 0.00 0.28 0.00 0.00 0.41 -0.01 -0.13 0.16 -0.01 -0.14 0.21 -0.03 -0.09 0.21 0.01 0.13 0.16 0.01 0.14 0.21 0.03 0.09 0.21 0.01 0.06 -0.08 0.01 0.07 -0.16 0.02 0.03 -0.17 -0.01 -0.06 -0.08 -0.01 -0.07 -0.16 -0.02 -0.03 -0.17 0.00 0.02 -0.20 -0.13 -0.16 -0.09 0.02 0.05 -0.22 0.00 -0.02 -0.20 0.13 0.16 -0.09 -0.02 -0.05 -0.22 0.00 0.00 0.01 0.00 0.00 -0.06 -0.04 0.00 0.00 0.16 0.28 0.12 0.16 -0.27 -0.11 0.04 0.00 0.00 -0.16 -0.28 0.12 -0.16 0.27 -0.11 -0.04 0.00 0.00 0.16 0.29 0.10 0.17 -0.28 -0.11 0.04 0.00 0.00 -0.16 -0.29 0.10 -0.17 0.28 -0.11 0.00 -0.01 0.01 0.04 0.02 -0.01 0.09 0.13 -0.05 0.00 0.01 0.01 -0.04 -0.02 -0.01 -0.09 -0.13 -0.05 -0.02 -0.05 0.00 0.32 0.42 0.00 -0.03 0.01 -0.01 0.16 0.28 0.06 0.17 -0.25 -0.06 -0.03 0.01 0.01 0.16 0.28 -0.06 0.17 -0.25 0.06 -0.03 0.00 -0.01 0.13 0.22 0.09 0.13 -0.22 -0.07 -0.03 0.00 0.01 0.13 0.22 -0.09 0.13 -0.22 0.07 0.00 -0.01 0.01 0.04 0.04 -0.02 0.07 0.10 -0.03 0.00 -0.01 -0.01 0.04 0.04 0.02 0.07 0.10 0.03 -0.07 -0.07 0.00 0.39 0.57 0.00 0.01 0.03 -0.03 -0.01 -0.01 -0.19 0.01 0.04 0.16 0.01 0.03 0.03 -0.01 -0.01 0.19 0.01 0.04 -0.16 0.04 -0.02 0.00 -0.12 -0.25 -0.04 -0.13 0.21 0.06 0.04 -0.02 0.00 -0.12 -0.25 0.04 -0.13 0.21 -0.06 0.00 0.01 0.00 -0.06 0.01 -0.01 -0.10 -0.15 0.10 0.00 0.01 0.00 -0.06 0.01 0.01 -0.10 -0.15 -0.10 0.00 0.00 -0.01 0.00 0.00 -0.06 -0.03 -0.03 -0.02 0.06 0.11 -0.01 0.06 -0.15 -0.08 0.03 0.03 -0.02 -0.06 -0.11 -0.01 -0.06 0.15 -0.08 0.01 0.00 0.03 -0.02 -0.03 0.14 -0.04 0.04 -0.15 -0.01 0.00 0.03 0.02 0.03 0.14 0.04 -0.04 -0.15 0.05 0.07 -0.02 -0.29 -0.27 0.17 -0.23 -0.38 0.12 -0.05 -0.07 -0.02 0.29 0.27 0.17 0.23 0.38 0.12 -0.02 -0.04 0.00 0.03 0.04 0.00 0.03 0.03 0.00 -0.06 -0.09 -0.04 -0.05 0.15 0.12 0.03 0.03 0.00 -0.06 -0.09 0.04 -0.05 0.15 -0.12 0.00 0.01 -0.03 -0.01 0.00 -0.14 0.02 0.01 0.18 0.00 0.01 0.03 -0.01 0.00 0.14 0.02 0.01 -0.18 -0.05 -0.07 0.03 0.29 0.28 -0.17 0.22 0.37 -0.10 -0.05 -0.07 -0.03 0.29 0.28 0.17 0.22 0.37 0.10 0.00 0.00 0.06 0.00 0.00 -0.14 -0.04 0.13 0.07 0.05 0.25 0.07 0.06 0.01 0.12 0.04 -0.13 0.07 -0.05 -0.25 0.07 -0.06 -0.01 0.12 0.03 -0.13 -0.03 -0.04 -0.24 0.13 -0.07 -0.01 -0.08 -0.03 0.13 -0.03 0.04 0.24 0.13 0.07 0.01 -0.08 0.01 0.01 -0.06 -0.01 0.33 -0.29 -0.09 -0.12 0.23 -0.01 -0.01 -0.06 0.01 -0.33 -0.29 0.09 0.12 0.23 0.02 0.06 0.00 -0.04 -0.01 0.00 -0.02 0.05 0.15 0.04 0.14 0.26 0.04 -0.01 0.22 -0.02 0.05 -0.15 0.04 0.14 -0.26 0.04 -0.01 -0.22 0.01 -0.12 0.00 -0.02 -0.17 0.17 -0.04 -0.06 -0.05 0.01 -0.12 0.00 -0.02 -0.17 -0.17 -0.04 -0.06 0.05 0.00 0.02 -0.08 0.02 0.34 -0.31 -0.06 -0.05 0.17 0.00 0.02 0.08 0.02 0.34 0.31 -0.06 -0.05 -0.17 -0.02 0.16 0.00 0.13 0.39 0.00 0.01 -0.11 0.10 0.01 -0.10 -0.18 0.02 -0.10 0.21 0.01 -0.11 -0.10 0.01 -0.10 0.18 0.02 -0.10 -0.21 0.00 -0.02 0.05 0.01 0.01 -0.29 0.04 -0.07 0.09 0.00 -0.02 -0.05 0.01 0.01 0.29 0.04 -0.07 -0.09 -0.01 0.04 -0.03 0.02 -0.19 0.13 0.09 0.18 -0.29 -0.01 0.04 0.03 0.02 -0.19 -0.13 0.09 0.18 0.29 0.00 0.00 -0.02 0.00 0.00 0.18 0.07 0.03 -0.01 -0.08 -0.20 0.05 -0.08 0.20 -0.23 -0.07 -0.03 -0.01 0.08 0.20 0.05 0.08 -0.20 -0.23 -0.07 -0.12 0.14 0.10 0.12 0.07 0.10 -0.29 0.29 0.07 0.12 0.14 -0.10 -0.12 0.07 -0.10 0.29 0.29 0.02 0.11 -0.10 -0.05 -0.03 -0.03 0.01 0.09 -0.22 -0.02 -0.11 -0.10 0.05 0.03 -0.03 -0.01 -0.09 -0.22 -0.03 -0.10 0.00 0.00 -0.08 0.00 0.04 0.04 -0.08 -0.07 -0.13 -0.12 -0.04 0.12 -0.20 0.04 0.04 0.08 -0.07 -0.13 0.12 -0.04 0.12 0.20 -0.04 -0.09 0.17 0.07 0.08 0.16 0.07 -0.19 0.43 -0.04 -0.09 -0.17 0.07 0.08 -0.16 0.07 -0.19 -0.43 0.01 0.10 -0.11 -0.01 0.05 -0.08 0.02 0.12 -0.20 0.01 0.10 0.11 -0.01 0.05 0.08 0.02 0.12 0.20 0.00 0.00 -0.01 0.00 0.00 -0.33 -0.07 -0.06 -0.01 0.06 0.12 -0.36 0.09 -0.26 0.19 0.07 0.06 -0.01 -0.06 -0.12 -0.36 -0.09 0.26 0.19 0.05 0.00 0.09 -0.04 -0.12 0.03 -0.03 0.13 0.25 -0.05 0.00 0.09 0.04 0.12 0.03 0.03 -0.13 0.25 -0.03 0.02 -0.05 0.08 0.07 -0.07 0.06 0.17 -0.11 0.03 -0.02 -0.05 -0.08 -0.07 -0.07 -0.06 -0.17 -0.11 0.00 0.00 -0.03 0.00 0.00 0.24 0.01 -0.06 -0.03 0.00 -0.09 0.25 -0.02 -0.03 -0.17 -0.01 0.06 -0.03 0.00 0.09 0.25 0.02 0.03 -0.17 0.02 0.05 0.03 -0.01 0.00 0.44 -0.04 0.13 0.02 -0.02 -0.05 0.03 0.01 0.00 0.44 0.04 -0.13 0.02 -0.01 -0.02 -0.03 0.07 0.25 -0.21 -0.02 -0.02 0.19 0.01 0.02 -0.03 -0.07 -0.25 -0.21 0.02 0.02 0.19 -0.04 -0.04 0.00 0.02 0.03 0.00 0.06 0.10 0.04 -0.06 -0.06 0.15 -0.06 0.27 0.11 0.06 0.10 -0.04 -0.06 -0.06 -0.15 -0.06 0.27 -0.11 -0.07 -0.08 -0.07 0.05 0.11 -0.36 0.07 -0.27 -0.09 -0.07 -0.08 0.07 0.05 0.11 0.36 0.07 -0.27 0.09 0.04 0.02 0.04 -0.12 -0.21 0.18 -0.03 -0.11 -0.08 0.04 0.02 -0.04 -0.12 -0.21 -0.18 -0.03 -0.11 0.08 0.00 0.00 0.33 0.00 0.00 0.40 -0.02 0.10 -0.18 -0.01 0.12 -0.40 0.01 0.03 -0.35 0.02 -0.10 -0.18 0.01 -0.12 -0.40 -0.01 -0.03 -0.35 0.01 0.04 0.01 0.00 0.03 0.09 -0.02 0.10 0.07 -0.01 -0.04 0.01 0.00 -0.03 0.09 0.02 -0.10 0.07 -0.01 0.00 0.01 0.01 0.00 0.02 0.01 0.02 0.00 0.01 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.02 0.00 -0.10 0.06 0.00 0.11 0.34 0.00 0.11 -0.06 0.01 -0.07 -0.32 0.15 -0.08 0.16 -0.14 0.11 -0.06 -0.01 -0.07 -0.32 -0.15 -0.08 0.16 0.14 -0.05 0.04 0.00 0.04 0.16 0.32 0.02 -0.06 -0.16 -0.05 0.04 0.00 0.04 0.16 -0.32 0.02 -0.06 0.16 0.01 -0.02 -0.01 0.00 0.12 -0.11 -0.04 -0.09 0.16 0.01 -0.02 0.01 0.00 0.12 0.11 -0.04 -0.09 -0.16 0.00 0.00 0.02 0.00 0.00 0.08 0.01 -0.02 -0.05 -0.01 -0.03 -0.06 0.01 0.01 0.49 -0.01 0.02 -0.05 0.01 0.03 -0.06 -0.01 -0.01 0.49 -0.07 0.01 -0.04 0.04 0.18 0.09 0.05 -0.11 0.34 0.07 -0.01 -0.04 -0.04 -0.18 0.09 -0.05 0.11 0.34 0.04 0.00 0.00 -0.07 0.08 -0.07 -0.07 -0.17 0.15 -0.04 0.00 0.00 0.07 -0.08 -0.07 0.07 0.17 0.15 -0.05 -0.03 0.00 0.03 0.07 0.00 0.01 0.03 0.04 -0.01 -0.01 0.16 -0.02 0.03 -0.42 0.01 0.03 -0.04 -0.01 -0.01 -0.16 -0.02 0.03 0.42 0.07 -0.02 0.05 -0.04 -0.18 -0.05 -0.05 0.08 -0.39 0.07 -0.02 -0.05 -0.04 -0.18 0.05 -0.05 0.08 0.39 -0.04 0.01 0.00 0.06 -0.09 0.08 0.07 0.18 -0.16 -0.04 0.01 0.00 0.06 -0.09 -0.08 0.07 0.18 0.16 0.00 0.00 0.00 0.00 0.00 0.09 -0.05 0.00 -0.03 0.04 0.11 0.41 0.01 -0.09 -0.13 0.05 0.00 -0.03 -0.04 -0.11 0.41 -0.01 0.09 -0.13 0.04 -0.01 -0.02 -0.03 -0.09 -0.28 0.01 0.07 0.43 -0.04 0.01 -0.02 0.03 0.09 -0.28 -0.01 -0.07 0.43 0.01 0.01 0.01 -0.01 -0.03 0.03 0.00 -0.03 -0.01 -0.01 -0.01 0.01 0.01 0.03 0.03 0.00 0.03 -0.01 -0.04 0.02 0.00 0.02 0.11 0.00 -0.02 -0.02 0.00 0.01 0.02 0.39 -0.02 -0.06 -0.29 -0.02 -0.02 0.00 0.01 0.02 -0.39 -0.02 -0.06 0.29 0.02 0.01 -0.02 -0.02 -0.03 -0.26 0.02 0.06 0.41 0.02 0.01 0.02 -0.02 -0.03 0.26 0.02 0.06 -0.41 0.02 0.00 0.00 -0.02 0.03 -0.03 -0.03 -0.08 0.08 0.02 0.00 0.00 -0.02 0.03 0.03 -0.03 -0.08 -0.08 0.00 0.00 -0.01 0.00 0.00 0.29 -0.01 0.02 -0.07 0.02 0.04 0.25 0.02 0.01 0.38 0.01 -0.02 -0.07 -0.02 -0.04 0.25 -0.02 -0.01 0.38 0.04 -0.05 0.00 -0.01 -0.13 0.23 -0.03 0.02 -0.17 -0.04 0.05 0.00 0.01 0.13 0.23 0.03 -0.02 -0.17 -0.04 0.03 0.01 0.03 -0.16 0.16 0.06 0.17 -0.22 0.04 -0.03 0.01 -0.03 0.16 0.16 -0.06 -0.17 -0.22 0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.02 0.08 -0.03 -0.01 -0.41 0.01 -0.05 -0.28 0.00 0.02 -0.08 -0.03 -0.01 0.41 0.01 -0.05 0.28 -0.03 0.04 0.04 -0.01 0.10 -0.33 0.02 -0.04 -0.07 -0.03 0.04 -0.04 -0.01 0.10 0.33 0.02 -0.04 0.07 0.03 -0.03 -0.02 -0.02 0.17 -0.16 -0.05 -0.13 0.19 0.03 -0.03 0.02 -0.02 0.17 0.16 -0.05 -0.13 -0.19 0.00 0.00 0.00 0.00 0.00 0.17 -0.01 0.00 -0.07 0.01 0.02 0.13 0.00 0.00 0.19 0.01 0.00 -0.07 -0.01 -0.02 0.13 0.00 0.00 0.19 -0.01 0.03 0.13 -0.03 0.03 -0.47 0.01 -0.05 -0.33 0.01 -0.03 0.13 0.03 -0.03 -0.47 -0.01 0.05 -0.33 0.02 -0.03 -0.02 0.02 0.15 -0.15 -0.02 -0.07 0.15 -0.02 0.03 -0.02 -0.02 -0.15 -0.15 0.02 0.07 0.15 0.00 0.02 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.11 0.04 0.04 0.29 -0.03 0.05 0.30 0.00 -0.02 0.11 0.04 0.04 -0.29 -0.03 0.05 -0.30 -0.01 0.02 0.12 -0.03 0.01 -0.39 0.01 -0.04 -0.31 -0.01 0.02 -0.12 -0.03 0.01 0.39 0.01 -0.04 0.31 0.01 -0.02 -0.02 0.03 0.12 -0.12 -0.01 -0.04 0.12 0.01 -0.02 0.02 0.03 0.12 0.12 -0.01 -0.04 -0.12 0.00 0.00 -0.10 0.00 0.00 0.89 -0.05 0.02 0.05 0.00 0.10 -0.27 0.02 -0.07 -0.03 0.05 -0.02 0.05 0.00 -0.10 -0.27 -0.02 0.07 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.05 -0.02 0.02 0.04 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.02 -0.02 0.04 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.05 0.00 -0.25 -0.33 0.04 0.27 -0.33 0.01 0.00 -0.05 0.00 0.25 0.33 0.04 -0.27 0.33 0.01 0.00 -0.03 0.00 0.16 0.21 -0.04 -0.18 0.21 -0.02 0.00 0.03 0.00 -0.16 -0.21 -0.04 0.18 -0.21 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.16 -0.21 0.05 0.17 -0.21 0.04 0.00 0.03 0.00 -0.16 -0.21 -0.05 0.17 -0.21 -0.04 0.00 -0.05 0.00 0.24 0.33 -0.06 -0.27 0.32 -0.03 0.00 -0.05 0.00 0.24 0.33 0.06 -0.27 0.32 0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.03 0.00 -0.16 -0.21 0.00 0.17 -0.21 -0.01 0.00 -0.03 0.00 0.16 0.21 0.00 -0.17 0.21 -0.01 0.00 0.05 -0.01 -0.25 -0.33 0.04 0.27 -0.32 0.02 0.00 -0.05 -0.01 0.25 0.33 0.04 -0.27 0.32 0.02 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 -0.05 0.01 0.25 0.32 -0.05 -0.27 0.32 -0.04 0.00 -0.05 -0.01 0.25 0.32 0.05 -0.27 0.32 0.04 0.00 -0.03 0.00 0.16 0.21 -0.01 -0.18 0.21 0.00 0.00 -0.03 0.00 0.16 0.21 0.01 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.01 -0.01 -0.01 0.00 0.02 0.03 -0.02 -0.02 0.00 0.02 0.01 0.01 0.00 -0.02 -0.03 -0.02 0.02 0.00 0.02 -0.02 0.01 -0.05 0.37 -0.25 0.20 0.02 0.12 0.48 0.02 -0.01 -0.05 -0.37 0.25 0.20 -0.02 -0.12 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.03 0.02 0.02 0.00 -0.02 0.01 0.01 0.00 -0.02 -0.03 -0.02 0.02 0.00 0.02 0.02 -0.01 0.05 -0.37 0.25 -0.20 -0.02 -0.13 -0.48 0.02 -0.01 -0.05 -0.37 0.25 0.20 -0.02 -0.13 0.48 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 -0.21 0.13 0.00 0.52 0.38 -0.03 0.03 0.04 0.00 0.21 -0.13 0.00 -0.52 -0.38 -0.03 0.01 0.01 0.00 0.02 -0.01 0.00 -0.10 -0.08 0.01 -0.01 -0.01 0.00 -0.02 0.01 0.00 0.10 0.08 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 -0.18 0.11 0.00 0.52 0.39 -0.04 -0.03 -0.04 0.00 -0.18 0.11 0.00 0.52 0.39 0.04 0.01 0.01 0.00 0.03 -0.02 0.00 -0.12 -0.09 0.01 0.01 0.01 0.00 0.03 -0.02 0.00 -0.12 -0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.04 0.00 0.09 0.06 0.00 0.00 0.01 0.00 0.07 -0.04 0.00 -0.09 -0.06 0.00 -0.02 -0.04 0.00 -0.22 0.13 0.00 0.51 0.39 -0.04 0.02 0.04 0.00 0.22 -0.13 0.00 -0.51 -0.39 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.04 0.00 0.11 0.08 -0.01 0.00 -0.01 0.00 -0.07 0.04 0.00 0.11 0.08 0.01 -0.02 -0.04 0.00 -0.22 0.13 0.01 0.51 0.38 -0.04 -0.02 -0.04 0.00 -0.22 0.13 -0.01 0.51 0.38 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.00 0.49 -0.34 -0.01 0.16 0.13 -0.01 0.05 -0.02 0.00 -0.49 0.34 -0.01 -0.16 -0.13 -0.01 0.03 -0.01 0.00 -0.25 0.17 0.01 -0.06 -0.05 0.01 -0.03 0.01 0.00 0.25 -0.17 0.01 0.06 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.05 0.02 0.00 0.49 -0.34 -0.01 0.13 0.12 -0.01 -0.05 0.02 0.00 0.49 -0.34 0.01 0.13 0.12 0.01 0.03 -0.01 0.00 -0.26 0.17 0.01 -0.06 -0.05 0.01 0.03 -0.01 0.00 -0.26 0.17 -0.01 -0.06 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 0.00 0.23 -0.16 -0.01 0.10 0.08 0.00 0.03 -0.01 0.00 -0.23 0.16 -0.01 -0.10 -0.08 0.00 -0.06 0.02 0.00 0.48 -0.33 -0.02 0.18 0.15 -0.01 0.06 -0.02 0.00 -0.48 0.33 -0.02 -0.18 -0.15 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.03 0.01 0.00 0.24 -0.17 -0.01 0.09 0.08 -0.01 -0.03 0.01 0.00 0.24 -0.17 0.01 0.09 0.08 0.01 -0.06 0.02 0.00 0.48 -0.33 -0.02 0.18 0.15 -0.01 -0.06 0.02 0.00 0.48 -0.33 0.02 0.18 0.15 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.06 0.04 0.00 0.81 -0.58 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.03 -0.06 0.27 0.38 0.45 -0.27 0.02 0.03 0.00 -0.03 0.06 -0.27 0.38 -0.45 0.27 0.02 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.03 0.06 -0.27 -0.38 -0.45 0.27 -0.02 0.03 0.00 -0.03 0.06 -0.27 0.38 -0.45 0.27 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 -0.04 -0.03 -0.04 0.30 0.43 -0.41 0.22 -0.04 -0.03 0.04 -0.03 0.04 -0.30 0.43 0.41 -0.22 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 0.04 0.03 0.04 -0.30 -0.43 0.41 -0.22 0.04 -0.03 0.04 -0.03 0.04 -0.30 0.43 0.41 -0.22 -0.04 7 1 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 1 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 1 14.00307 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 14.00307 1.00783 1.00783 14.00307 1.00783 1.00783 103.11095 129.13820 2358.79604 2427.35976 0.0 -0.1044 0.99454 0.0 0.99454 0.1044 1.0 0.0 0.0 asymmetric 1 0.67071 0.03672 0.03568 13.97527 0.76511 0.74350 498440.0 90.40 115.21 152.49 217.29 237.76 370.64 387.39 416.96 483.96 662.64 778.94 1190.84 1195.57 1241.18 1328.58 1336.22 1438.96 1500.89 1562.87 1595.03 1616.78 1655.16 1692.75 1708.51 1712.29 1883.45 1890.56 1914.19 1943.00 1960.09 1986.84 2036.85 2123.34 2147.17 2197.27 2256.22 2266.66 2277.47 2284.09 2480.72 2481.02 4374.75 4376.92 4404.77 4406.01 4476.72 4478.41 4514.22 4514.55 5033.74 5052.50 5052.51 5196.82 5196.82 0.189846 0.199051 0.199995 0.155564 -323.172454 -323.163249 -323.162305 -323.206736 124.906 31.408 93.513 0.000 0.000 0.000 0.889 2.981 39.809 0.889 2.981 28.094 123.129 25.447 25.610 1 0.597 1.972 4.366 2 0.600 1.963 3.889 3 0.605 1.944 3.341 4 0.618 1.902 2.659 5 0.624 1.885 2.489 6 0.667 1.750 1.678 7 0.674 1.730 1.601 8 0.686 1.693 1.475 9 0.717 1.603 1.229 10 0.818 1.338 0.764 11 0.896 1.159 0.562 0.279070e-71 -71.554288 -164.759836 0.586855e+16 15.768531 36.308384 0.220300e-84 -84.656986 -194.929914 1 0.328534e+01 0.516581 1.189471 2 0.257191e+01 0.410256 0.944650 3 0.193412e+01 0.286483 0.659653 4 0.134221e+01 0.127822 0.294320 5 0.122135e+01 0.086840 0.199957 6 0.754876e+00 -0.122124 -0.281201 7 0.718055e+00 -0.143842 -0.331209 8 0.659950e+00 -0.180489 -0.415591 9 0.553295e+00 -0.257043 -0.591864 10 0.369136e+00 -0.432813 -0.996589 11 0.292261e+00 -0.534230 -1.230110 0.463268e+03 2.665832 6.138306 1 0.382317e+01 0.582424 1.341081 2 0.312006e+01 0.494164 1.137854 3 0.249770e+01 0.397541 0.915372 4 0.193232e+01 0.286079 0.658721 5 0.181973e+01 0.260008 0.598690 6 0.140545e+01 0.147815 0.340357 7 0.137499e+01 0.138299 0.318445 8 0.132797e+01 0.123188 0.283651 9 0.124574e+01 0.095429 0.219734 10 0.112150e+01 0.049799 0.114667 11 0.107915e+01 0.033082 0.076175 0.100000e+01 0.000000 0.000000 0.411540e+08 7.614412 17.532832 0.307812e+06 5.488286 12.637246 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3292 1.3658 0.0000 1.9058 -44.6754 -47.3854 -40.2903 -4.9840 0.0000 0.0000 -0.5584 -3.2684 3.8267 -4.9840 0.0000 0.0000 2.0576 1.2259 0.0000 1.0990 -0.2724 0.0000 35.9426 31.7783 0.0000 0.0000 -78.6825 -142.8734 -1504.4772 -1.4354 0.0000 -1.5897 0.0000 0.0000 0.0000 -33.0004 -301.5180 -330.9082 0.0000 0.0000 -44.8021 (A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A') (A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') GINC-CL056 CPYE 2010-05-15T00:00:00.000 1 NHEt2NH2NH2_Cs_3 0 1 H1N1=1.0220377 C1N=1.46188187 H1AC=1.09784386 H1BC=1.10274181 C3C=1.52092379 H3AC=1.09651824 H3BC=1.10053951 N2C=1.46687431 H2NAN=1.01864678 H2NBN=1.0192997 C1NH=107.84087891 H1ACN=107.56404089 H1BCN=113.79752826 C3CN=110.43740297 H3ACC=109.14043512 H3BCC=108.44899426 N2CC=109.65874602 H2NANC=109.66677717 H2NBNC=109.08099668 C1NHX=119.22020469 H1ACNH=178.84414462 H1BCNH=60.73677001 C3CNH=-62.10904262 H3ACCN=63.01982343 H3BCCN=-53.28802003 N2CCN=180.63908664 H2NANCC=185.56982683 H2NBNCC=70.10265408 Version=AM64L-G03RevD.02 State=1-A' HF=-322.3488098 MP2=-323.3622998 RMSD=6.607e-10 RMSF=9.019e-06 ZeroPoint=0.1898458 Thermal=0.1990506 Dipole=0.7322686,0.,-0.1326608 DipoleDeriv=-0.6108518,0.,-0.0453107,0.,-0.8300646,0.,-0.0479699,0.,-0.1831132,0.2465736,0.,0.0692855,0.,0.1123933,0.,-0.0273031,0.,-0.0194595,0.3309527,0.1456617,-0.0541314,0.1165067,0.4357387,0.0457321,-0.0100836,0.2127815,0.2436194,0.0259896,-0.0161127,0.0039611,0.0062054,0.0094342,0.0175152,-0.0143878,-0.0115329,-0.1613454,-0.1952468,-0.0710847,0.0327057,0.005703,-0.0575916,-0.0113036,0.0585917,-0.0185038,0.002347,0.3309527,-0.1456617,-0.0541315,-0.1165067,0.4357387,-0.0457321,-0.0100836,-0.2127815,0.2436194,0.0259896,0.0161127,0.0039611,-0.0062054,0.0094342,-0.0175152,-0.0143878,0.0115329,-0.1613454,-0.1952468,0.0710847,0.0327057,-0.0057031,-0.0575916,0.0113036,0.0585917,0.0185038,0.0023469,0.3209362,0.0222889,-0.0466472,0.1363616,0.4463615,0.0690572,0.0205566,0.0994753,0.2598044,0.0314407,-0.0128431,0.0009892,0.0008563,0.0001245,-0.0160413,-0.0196999,-0.0039709,-0.1671816,-0.2082829,-0.0521689,0.0246792,-0.0596458,-0.0555824,-0.0174393,0.0501104,-0.0118543,0.0068239,0.3209362,-0.0222889,-0.0466472,-0.1363616,0.4463615,-0.0690572,0.0205566,-0.0994753,0.2598044,0.0314407,0.0128431,0.0009892,-0.0008563,0.0001245,0.0160413,-0.0196999,0.0039708,-0.1671816,-0.2082829,0.0521688,0.0246792,0.0596458,-0.0555824,0.0174393,0.0501104,0.0118543,0.0068239,-0.5701592,-0.1871572,0.0140532,-0.1189125,-0.602615,-0.0670385,0.0036025,-0.0331962,-0.2519545,0.1919575,0.1825128,-0.0916348,0.0549374,0.0340765,0.0147872,-0.0661649,-0.0377384,0.166694,0.2545512,0.0099611,0.1040377,-0.0267418,0.1488893,0.0143042,0.0151115,-0.0277065,0.0024793,-0.5701592,0.1871572,0.0140532,0.1189125,-0.602615,0.0670385,0.0036025,0.0331962,-0.2519545,0.1919575,-0.1825128,-0.0916348,-0.0549374,0.0340765,-0.0147872,-0.0661649,0.0377384,0.166694,0.2545513,-0.0099611,0.1040377,0.0267418,0.1488893,-0.0143042,0.0151115,0.0277065,0.0024793 Polar=52.2476699,0.,78.6202562,2.7594434,0.,58.4751912 PG=CS [SG(H1N1),X(C4H12N2)] NImag=0 1 H1N1 1 1. 2 90. 1 C1N 2 C1NH 3 C1NHX 0 4 H1AC 1 H1ACN 2 H1ACNH 0 4 H1BC 1 H1BCN 2 H1BCNH 0 1 C1N 2 C1NH 3 -C1NHX 0 7 H1AC 1 H1ACN 2 -H1ACNH 0 7 H1BC 1 H1BCN 2 -H1BCNH 0 4 C3C 1 C3CN 2 C3CNH 0 10 H3AC 4 H3ACC 1 H3ACCN 0 10 H3BC 4 H3BCC 1 H3BCCN 0 7 C3C 1 C3CN 2 -C3CNH 0 13 H3AC 7 H3ACC 1 -H3ACCN 0 13 H3BC 7 H3BCC 1 -H3BCCN 0 10 N2C 4 N2CC 1 N2CCN 0 16 H2NAN 10 H2NANC 4 H2NANCC 0 16 H2NBN 10 H2NBNC 4 H2NBNCC 0 13 N2C 7 N2CC 1 -N2CCN 0 19 H2NAN 13 H2NANC 7 -H2NANCC 0 19 H2NBN 13 H2NBNC 7 -H2NBNCC 0 Gaussian 03 15-May-2010 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RMP2-FC 6-31+G(d) FOpt #N mp2/6-31+g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0629 AuxInfo=1/0/N:3;6;9;12;1;15;18;2;4;5;7;8;10;11;13;14;16;17;19;20/rA:20nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.0221,.4258,0;-.865,1.0038,0;-.0368,-.3877,1.2145;.8595,-1.0215,1.1996;-.9047,-1.0643,1.2864;-.0368,-.3877,-1.2145;.8595,-1.0215,-1.1996;-.9047,-1.0643,-1.2864;-.0003,.5,2.4489;-.9051,1.119,2.4735;.8569,1.1846,2.3603;-.0003,.5,-2.4489;-.9051,1.119,-2.4735;.8569,1.1846,-2.3603;-.0003,-.3332,3.6562;-.069,.2595,4.4818;.8968,-.8112,3.7311;-.0003,-.3332,-3.6562;-.069,.2595,-4.4818;.8968,-.8112,-3.7311; mem=1Gb rwf=/globalscratch/cpye/ NoSave chk=NHEt2NH2NH2_Cs_3 #N mp2/6-31+g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 1/10=3,18=40,29=7,38=1/1,3 2/14=103,29=3,40=1/2 3/5=1,6=6,7=11,11=9,16=1,25=1,30=1/1,2,3 4/5=1/1 5/5=2,38=6/2 8/6=4,10=2/1 9/15=2,16=-3/6 10/5=1/2 6/7=2,8=2,9=2,10=2/1 7/12=2/1,2,3,16 1/18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2/1 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 8/6=4,10=2/1 9/15=2,16=-3/6 10/5=1/2 7/12=2/1,2,3,16 1/18=40/3(-8) 2/29=3/2 6/7=2,8=2,9=2,10=2/1 99//99 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 38 100 Berny optimization. local minimum Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01155 0.01364 0.01906 0.18326 0.24895 0.28646 0.29255 0.33621 0.35520 0.35899 0.44395 0.52342 0.55297 0.60680 0.65513 0.66428 0.67776 0.70868 0.74186 0.79334 0.80767 0.83851 0.89636 0.90546 0.92857 0.95684 0.97464 1.19983 -1.52779670e-08 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000006 0.000494 0.000195 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.868685e-09 Optimization completed. -- Stationary point found. 1 13.9752701 0.7651112 0.7434997 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0629 AuxInfo=1/0/N:3;6;9;12;1;15;18;2;4;5;7;8;10;11;13;14;16;17;19;20/rA:20nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.0366,.4257,0;-.8689,1.0198,0;-.0454,-.3858,1.2178;.8469,-1.0251,1.1924;-.9216,-1.0514,1.2939;-.0454,-.3858,-1.2178;.8469,-1.0251,-1.1924;-.9216,-1.0514,-1.2939;.0088,.5029,2.4515;-.8899,1.1302,2.4872;.8763,1.1731,2.3634;.0088,.5029,-2.4515;-.8899,1.1302,-2.4872;.8763,1.1731,-2.3634;.0088,-.3335,3.6587;-.0835,.2406,4.4951;.8923,-.8357,3.7401;.0088,-.3335,-3.6587;-.0835,.2406,-4.4951;.8923,-.8357,-3.7401; 13.9185731 0.7632289 0.7417065 -15.55228 -15.55228 -15.55184 -11.24874 -11.24874 -11.24534 -11.24533 -1.21622 -1.18121 -1.16778 -0.99657 -0.92083 -0.82040 -0.81279 -0.67549 -0.66317 -0.66302 -0.64441 -0.59036 -0.58901 -0.56136 -0.54398 -0.53914 -0.49159 -0.48887 -0.47479 -0.39495 -0.39182 -0.37243 0.07608 0.07889 0.08705 0.10211 0.10637 0.10924 0.12712 0.13175 0.14499 0.15137 0.15994 0.17425 0.18472 0.20321 0.21035 0.21544 0.23640 0.24278 0.24670 0.27253 0.27538 0.28689 0.31257 0.31312 0.34184 0.35257 0.35530 0.35755 0.36029 0.37585 0.39225 0.39850 0.42004 0.42336 0.42818 0.43522 0.44902 0.46047 0.46783 0.46785 0.48979 0.49657 0.51764 0.52278 0.55935 0.56079 0.58103 0.82406 0.86396 0.88777 0.89023 0.90081 0.96792 0.97260 0.98514 1.02687 1.04817 1.04837 1.11881 1.12975 1.17088 1.17818 1.20010 1.20405 1.22506 1.24769 1.25389 1.27002 1.27928 1.29516 1.30469 1.32250 1.33192 1.34847 1.35749 1.36428 1.37357 1.39542 1.42946 1.44727 1.45805 1.49206 1.61006 1.62449 1.67384 1.72976 1.74629 1.75035 1.84236 1.88386 1.91030 1.98719 2.10898 2.12385 2.14417 2.22441 2.22859 2.26092 2.29753 2.30637 2.35559 2.35693 2.40685 2.43460 2.44594 2.48042 2.52575 2.55686 2.62048 2.63092 2.70044 2.70309 2.78003 2.82765 2.85594 2.87267 2.92908 2.97210 3.02912 3.09882 3.17391 3.26984 3.32063 4.35131 4.38908 4.54189 4.71064 4.75915 4.89725 4.99343 1-A'. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N H C H H C H H C H H C H H N H H N H H -0.626635 0.378604 -0.342687 0.173305 0.190740 -0.342687 0.173305 0.190740 -0.114037 0.174249 0.185632 -0.114037 0.174249 0.185632 -0.916688 0.394804 0.378697 -0.916688 0.394804 0.378697 0.00000 1.3220 1.4080 0.0000 1.9314 -45.4852 -48.4037 -41.5569 -5.5130 0.0000 0.0000 -0.3366 -3.2551 3.5917 -5.5130 0.0000 0.0000 2.1818 1.7291 0.0000 1.3228 -0.1369 0.0000 36.4569 33.8682 0.0000 0.0000 -83.8226 -151.3548 -1551.8585 -2.9448 0.0000 -3.6508 0.0000 0.0000 0.0000 -35.1194 -312.2904 -341.1793 0.0000 0.0000 -51.2263 (A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A") 0.4162062186e-01 0.2475453675e+00 0.4162062186e-01 -0.1275042046e+00 -0.7748566794e+00 -0.1275042046e+00 0.1153597248e+01 -0.1029865089e+01 -0.32339004476991e+03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 1 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 1 -0.002279435 0.000000000 0.001342599 0.001185427 0.000000000 0.001004608 -0.000117508 -0.002171004 -0.002078892 0.000401667 0.000315558 -0.000322014 -0.000019275 0.000643908 0.000841362 -0.000117508 0.002171004 -0.002078892 0.000401667 -0.000315558 -0.000322014 -0.000019275 -0.000643908 0.000841362 0.000790078 0.003050811 0.002285979 -0.000334857 -0.000329111 0.000325679 -0.000478625 -0.000718554 -0.000661597 0.000790078 -0.003050811 0.002285979 -0.000334857 0.000329111 0.000325679 -0.000478625 0.000718554 -0.000661597 0.002964663 -0.000792455 -0.001296594 -0.001024185 -0.001272721 0.001123524 -0.001634954 -0.000251465 -0.001391052 0.002964663 0.000792455 -0.001296594 -0.001024185 0.001272721 0.001123524 -0.001634954 0.000251465 -0.001391052 0.003050811 0.001311622 0.4164476518e-01 0.2476254884e+00 0.4164476518e-01 -0.1275001041e+00 -0.7748341727e+00 -0.1275001041e+00 0.1153652902e+01 -0.1029834381e+01 -0.32339032447409e+03 10 -322.360480332 0.0000 0.4164698769e-01 0.2476396114e+00 0.4164698769e-01 -0.1275001037e+00 -0.7748447953e+00 -0.1275001037e+00 0.1153660950e+01 -0.1029845003e+01 -0.32339032533442e+03 PT358.300S 2010-05-15T09:57:51.000 -15.55110 -15.55110 -15.55077 -11.24899 -11.24899 -11.24535 -11.24534 -1.21395 -1.17861 -1.16512 -0.99568 -0.92052 -0.81973 -0.81291 -0.67479 -0.66370 -0.66313 -0.64269 -0.59040 -0.58790 -0.56220 -0.54433 -0.53796 -0.49249 -0.48956 -0.47565 -0.39170 -0.38847 -0.36998 0.07653 0.07933 0.08725 0.10236 0.10660 0.10947 0.12745 0.13191 0.14490 0.15173 0.16007 0.17412 0.18468 0.20324 0.20993 0.21513 0.23680 0.24305 0.24660 0.27308 0.27564 0.28722 0.31329 0.31363 0.34201 0.35238 0.35501 0.35729 0.36017 0.37640 0.39382 0.39938 0.41868 0.42225 0.42882 0.43837 0.45228 0.45927 0.46211 0.46598 0.48907 0.49682 0.51861 0.51982 0.55537 0.56116 0.58045 0.82411 0.86465 0.88768 0.89030 0.90145 0.96629 0.97347 0.98663 1.02819 1.05065 1.05160 1.11911 1.13069 1.17212 1.17767 1.20229 1.20447 1.22469 1.24815 1.25418 1.27005 1.28148 1.29789 1.30602 1.32041 1.33115 1.34725 1.35650 1.36151 1.37461 1.39195 1.42309 1.44435 1.46229 1.49994 1.60732 1.62571 1.67016 1.71955 1.74089 1.75096 1.84421 1.88064 1.91214 1.98958 2.11034 2.12917 2.14591 2.22810 2.23156 2.25983 2.29963 2.30707 2.35078 2.35824 2.40251 2.43642 2.44514 2.47836 2.52549 2.54943 2.62768 2.63326 2.69918 2.70214 2.77808 2.82287 2.85524 2.87741 2.93178 2.96838 3.02686 3.09674 3.17195 3.26819 3.31848 4.34983 4.38623 4.53929 4.71080 4.75986 4.89718 4.99199 1-A'. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N H C H H C H H C H H C H H N H H N H H -0.626490 0.378112 -0.322524 0.172974 0.190334 -0.322524 0.172974 0.190334 -0.130536 0.174253 0.185739 -0.130536 0.174253 0.185739 -0.918279 0.394442 0.377785 -0.918279 0.394442 0.377785 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2531 1.3376 0.0000 1.8328 -45.5014 -48.2766 -41.1252 -5.6263 0.0000 0.0000 -0.5337 -3.3088 3.8425 -5.6263 0.0000 0.0000 2.1101 1.6326 0.0000 1.3866 -0.1571 0.0000 34.5767 31.9095 0.0000 0.0000 -84.1128 -151.3418 -1539.2655 -3.0718 0.0000 -4.1965 0.0000 0.0000 0.0000 -34.9864 -313.5682 -340.5964 0.0000 0.0000 -52.6800 (A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A') (A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A') (A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') (A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') GINC-CL056 CPYE 2010-05-15T00:00:00.000 1 NHEt2NH2NH2_Cs_3 0 1 H1N1=1.02262811 C1N=1.46338791 H1AC=1.09796926 H1BC=1.10297241 C3C=1.5214212 H3AC=1.09662739 H3BC=1.09979882 N2C=1.46856339 H2NAN=1.01865229 H2NBN=1.01952634 C1NH=108.49830206 H1ACN=107.38074241 H1BCN=113.38099502 C3CN=110.53189996 H3ACC=109.34939131 H3BCC=108.61026528 N2CC=109.50943426 H2NANC=110.73003929 H2NBNC=110.25465639 C1NHX=118.65831058 H1ACNH=179.24142005 H1BCNH=61.00963217 C3CNH=-61.6571832 H3ACCN=62.97658986 H3BCCN=-54.03222961 N2CCN=180.40899708 H2NANCC=187.72745024 H2NBNCC=69.6354195 Version=AM64L-G03RevD.02 State=1-A' HF=-322.3604803 MP2=-323.3903253 RMSD=2.131e-09 RMSF=3.933e-06 Thermal=0. Dipole=0.721592,0.,-0.0964948 PG=CS [SG(H1N1),X(C4H12N2)] 1 H1N1 1 1. 2 90. 1 C1N 2 C1NH 3 C1NHX 0 4 H1AC 1 H1ACN 2 H1ACNH 0 4 H1BC 1 H1BCN 2 H1BCNH 0 1 C1N 2 C1NH 3 -C1NHX 0 7 H1AC 1 H1ACN 2 -H1ACNH 0 7 H1BC 1 H1BCN 2 -H1BCNH 0 4 C3C 1 C3CN 2 C3CNH 0 10 H3AC 4 H3ACC 1 H3ACCN 0 10 H3BC 4 H3BCC 1 H3BCCN 0 7 C3C 1 C3CN 2 -C3CNH 0 13 H3AC 7 H3ACC 1 -H3ACCN 0 13 H3BC 7 H3BCC 1 -H3BCCN 0 10 N2C 4 N2CC 1 N2CCN 0 16 H2NAN 10 H2NANC 4 H2NANCC 0 16 H2NBN 10 H2NBNC 4 H2NBNCC 0 13 N2C 7 N2CC 1 -N2CCN 0 19 H2NAN 13 H2NANC 7 -H2NANCC 0 19 H2NBN 13 H2NBNC 7 -H2NBNCC 0 Gaussian 03 28 CS[SG(HN),X(C4H12N2)] RMP2-FC 6-31+G(d) Freq #N Geom=AllCheck Guess=Read SCRF=Check GenChk RMP2(FC)/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 90.0629 AuxInfo=1/0/N:3;6;9;12;1;15;18;2;4;5;7;8;10;11;13;14;16;17;19;20/rA:20nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:;0,0,1.0226;-.6656,-1.2178,-.4643;-.6675,-1.1924,-1.562;-1.7164,-1.2939,-.1379;-.6656,1.2178,-.4643;-.6675,1.1924,-1.562;-1.7164,1.2939,-.1379;.0892,-2.4515,.0079;.0777,-2.4872,1.1038;1.1387,-2.3634,-.3088;.0892,2.4515,.0079;.0777,2.4872,1.1038;1.1387,2.3634,-.3088;-.5915,-3.6587,-.478;-.1779,-4.4951,-.0693;-.487,-3.7401,-1.4889;-.5915,3.6587,-.478;-.1779,4.4951,-.0693;-.487,3.7401,-1.4889; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk RMP2(FC)/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=3,8=1,10=2,19=11,30=-1/1 9/15=3,16=-3/6 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10 10/6=2,21=1/2 8/6=4,8=1,10=2,19=11,30=-1/11,4 10/5=1,20=4/2 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12 6/7=2,8=2,9=2,10=2/1 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16 1/10=4,30=1,46=1/3 99//99 NHEt2NH2NH2_Cs_3 Z-Matrix taken from the checkpoint file: NHEt2NH2NH2_Cs_3.chk Charge = 0 Multiplicity = 1 N H,1,H1N1 X,1,1.,2,90. C,1,C1N,2,C1NH,3,C1NHX,0 H,4,H1AC,1,H1ACN,2,H1ACNH,0 H,4,H1BC,1,H1BCN,2,H1BCNH,0 C,1,C1N,2,C1NH,3,-C1NHX,0 H,7,H1AC,1,H1ACN,2,-H1ACNH,0 H,7,H1BC,1,H1BCN,2,-H1BCNH,0 C,4,C3C,1,C3CN,2,C3CNH,0 H,10,H3AC,4,H3ACC,1,H3ACCN,0 H,10,H3BC,4,H3BCC,1,H3BCCN,0 C,7,C3C,1,C3CN,2,-C3CNH,0 H,13,H3AC,7,H3ACC,1,-H3ACCN,0 H,13,H3BC,7,H3BCC,1,-H3BCCN,0 N,10,N2C,4,N2CC,1,N2CCN,0 H,16,H2NAN,10,H2NANC,4,H2NANCC,0 H,16,H2NBN,10,H2NBNC,4,H2NBNCC,0 N,13,N2C,7,N2CC,1,-N2CCN,0 H,19,H2NAN,13,H2NANC,7,-H2NANCC,0 H,19,H2NBN,13,H2NBNC,7,-H2NBNCC,0 Variables: H1N1=1.02262811 C1N=1.46338791 H1AC=1.09796926 H1BC=1.10297241 C3C=1.5214212 H3AC=1.09662739 H3BC=1.09979882 N2C=1.46856339 H2NAN=1.01865229 H2NBN=1.01952634 C1NH=108.49830206 H1ACN=107.38074241 H1BCN=113.38099502 C3CN=110.53189996 H3ACC=109.34939131 H3BCC=108.61026528 N2CC=109.50943426 H2NANC=110.73003929 H2NBNC=110.25465639 C1NHX=118.65831058 H1ACNH=179.24142005 H1BCNH=61.00963217 C3CNH=-61.6571832 H3ACCN=62.97658986 H3BCCN=-54.03222961 N2CCN=180.40899708 H2NANCC=187.72745024 H2NBNCC=69.6354195 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) 0.01044 0.01269 0.01785 0.17305 0.24840 0.28352 0.29115 0.33399 0.34780 0.35004 0.44257 0.51422 0.54405 0.59919 0.65213 0.66292 0.67591 0.70493 0.73664 0.78615 0.80200 0.83004 0.89529 0.90552 0.92893 0.95145 0.96710 1.19212 Angle between quadratic step and forces= 59.78 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000006 0.000524 0.000213 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.708868e-09 Optimization completed. -- Stationary point found. 1 0.000000 1.022628 0.000000 1.463388 2.033933 0.000000 2.075327 2.923591 1.097969 0.000000 2.153863 2.442710 1.102972 1.771608 0.000000 1.463388 2.033933 2.435539 2.648315 2.742143 0.000000 2.075327 2.923591 2.648315 2.384702 3.051202 1.097969 0.000000 2.153863 2.442710 2.742143 3.051202 2.587845 1.102972 1.771608 0.000000 2.453156 2.654744 1.521421 2.149982 2.149715 3.775748 4.039148 4.160479 0.000000 2.722245 2.489727 2.150095 3.055888 2.486821 4.091235 4.604439 4.365455 1.096627 0.000000 2.641574 2.941966 2.142954 2.490867 3.053632 4.013073 4.180505 4.642963 1.099799 1.771045 0.000000 2.453156 2.654744 3.775748 4.039148 4.160479 1.521421 2.149982 2.149715 4.903042 5.058871 4.938183 0.000000 2.722245 2.489727 4.091235 4.604439 4.365455 2.150095 3.055888 2.486821 5.058871 4.974377 5.162353 1.096627 0.000000 2.641574 2.941966 4.013073 4.180505 4.642963 2.142954 2.490867 3.053632 4.938183 5.162353 4.726881 1.099799 1.771045 0.000000 3.736893 3.998481 2.442078 2.695088 2.640671 4.877037 4.971242 5.090125 1.468563 2.079077 2.167957 6.167176 6.381374 6.268045 0.000000 4.499120 4.629219 3.336842 3.657265 3.552320 5.747203 5.900371 5.990330 2.062368 2.339500 2.516865 6.952149 7.084743 6.987840 1.018652 0.000000 4.054920 4.531376 2.728344 2.555173 3.052943 5.065783 4.936287 5.355188 2.057372 2.934467 2.435370 6.395973 6.769076 6.425652 1.019526 1.637299 0.000000 3.736893 3.998481 4.877037 4.971242 5.090125 2.442078 2.695088 2.640671 6.167176 6.381374 6.268045 1.468563 2.079077 2.167957 7.317372 8.174461 7.468251 0.000000 4.499120 4.629219 5.747203 5.900371 5.990330 3.336842 3.657265 3.552320 6.952149 7.084743 6.987840 2.062368 2.339500 2.516865 8.174461 8.990135 8.362337 1.018652 0.000000 4.054920 4.531376 5.065783 4.936287 5.355188 2.728344 2.555173 3.052943 6.395973 6.769076 6.425652 2.057372 2.934467 2.435370 7.468251 8.362337 7.480191 1.019526 1.637299 0.000000 C4H13N3 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0629 AuxInfo=1/0/N:3;6;9;12;1;15;18;2;4;5;7;8;10;11;13;14;16;17;19;20/rA:20nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.0366,.4257,0;-.8689,1.0198,0;-.0454,-.3858,1.2178;.8469,-1.0251,1.1924;-.9216,-1.0514,1.2939;-.0454,-.3858,-1.2178;.8469,-1.0251,-1.1924;-.9216,-1.0514,-1.2939;.0088,.5029,2.4515;-.8899,1.1302,2.4872;.8763,1.1731,2.3634;.0088,.5029,-2.4515;-.8899,1.1302,-2.4872;.8763,1.1731,-2.3634;.0088,-.3335,3.6587;-.0835,.2406,4.4951;.8923,-.8357,3.7401;.0088,-.3335,-3.6587;-.0835,.2406,-4.4951;.8923,-.8357,-3.7401; 13.9185731 0.7632289 0.7417065 (A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A') 1 -322.360480332 0.0000 0.4164698767e-01 0.2476396112e+00 0.4164698767e-01 -0.1275001036e+00 -0.7748447950e+00 -0.1275001036e+00 0.1153660950e+01 -0.1029845002e+01 -0.32339032533393e+03 0.4164698767e-01 0.2476396112e+00 0.4164698767e-01 -0.1275001036e+00 -0.7748447950e+00 -0.1275001036e+00 0.1631522961e+01 -0.1029845002e+01 -0.32339032533393e+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT3667.900S 2010-05-15T11:10:52.000 -15.55110 -15.55110 -15.55077 -11.24899 -11.24899 -11.24535 -11.24534 -1.21395 -1.17861 -1.16512 -0.99568 -0.92052 -0.81973 -0.81291 -0.67479 -0.66370 -0.66313 -0.64269 -0.59040 -0.58790 -0.56220 -0.54433 -0.53796 -0.49249 -0.48956 -0.47565 -0.39170 -0.38847 -0.36998 0.07653 0.07933 0.08725 0.10236 0.10660 0.10947 0.12745 0.13191 0.14490 0.15173 0.16007 0.17412 0.18468 0.20324 0.20993 0.21513 0.23680 0.24305 0.24660 0.27308 0.27564 0.28722 0.31329 0.31363 0.34201 0.35238 0.35501 0.35729 0.36017 0.37640 0.39382 0.39938 0.41868 0.42225 0.42882 0.43837 0.45228 0.45927 0.46211 0.46598 0.48907 0.49682 0.51861 0.51982 0.55537 0.56116 0.58045 0.82411 0.86465 0.88768 0.89030 0.90145 0.96629 0.97347 0.98663 1.02819 1.05065 1.05160 1.11911 1.13069 1.17212 1.17767 1.20229 1.20447 1.22469 1.24815 1.25418 1.27005 1.28148 1.29789 1.30602 1.32041 1.33115 1.34725 1.35650 1.36151 1.37461 1.39195 1.42309 1.44435 1.46229 1.49994 1.60732 1.62571 1.67016 1.71955 1.74089 1.75096 1.84421 1.88064 1.91214 1.98958 2.11034 2.12917 2.14591 2.22810 2.23156 2.25983 2.29963 2.30707 2.35078 2.35824 2.40251 2.43642 2.44514 2.47836 2.52549 2.54943 2.62768 2.63326 2.69918 2.70214 2.77808 2.82287 2.85524 2.87741 2.93178 2.96838 3.02686 3.09674 3.17195 3.26819 3.31848 4.34983 4.38623 4.53929 4.71080 4.75986 4.89718 4.99199 1-A'. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N H C H H C H H C H H C H H N H H N H H -0.626490 0.378112 -0.322524 0.172974 0.190334 -0.322524 0.172974 0.190334 -0.130536 0.174253 0.185739 -0.130536 0.174253 0.185739 -0.918279 0.394442 0.377785 -0.918279 0.394442 0.377785 0.00000 63.243 1.209 68.937 0.000 0.000 85.793 57.592 -1.292 59.065 0.000 0.000 55.980 -0.3206 0.0010 0.0011 0.0012 0.2659 1.2846 61.2639 69.8827 104.7638 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 A'|A"|A'|A"|A'|A"|A'|A"|A'|A'|A"|A'|A"|A'|A"|A'|A"|A'|A'|A"|A'|A"|A"|A'|A"|A'|A"|A'|A"|A'|A"|A'|A"|A'|A"|A"|A'|A"|A'|A"|A'|A'|A"|A"|A'|A"|A'|A'|A"|A'|A"|A'|A"|A' 61.2639 69.8827 104.7638 136.6316 156.5203 241.1024 252.5189 285.8737 334.0809 460.2970 541.0287 820.1021 822.6009 860.0633 901.0500 907.2388 994.7937 1036.6952 1075.3599 1099.5647 1115.0184 1139.0384 1163.8726 1174.5477 1184.8576 1294.0131 1303.9709 1320.2181 1338.2624 1350.8809 1369.7455 1404.1748 1460.9756 1478.4163 1519.8081 1554.8259 1562.8377 1568.4730 1571.4599 1725.8770 1726.1082 3034.2592 3034.5040 3063.5293 3064.2033 3107.0312 3107.2484 3134.6037 3134.8374 3498.8304 3515.8685 3515.8706 3619.8788 3619.8807 3.5322 1.6918 3.6828 2.5625 2.1794 1.1727 1.1480 2.5744 4.4256 3.0745 4.2034 1.0954 1.0922 1.2083 1.2454 1.2980 2.0177 2.0870 2.0088 2.5605 2.9511 1.6326 1.2833 1.9333 3.3848 1.6610 1.2700 1.2922 1.1331 1.0933 1.2711 1.3145 1.5052 1.6102 1.2452 1.0867 1.0841 1.0943 1.0912 1.0864 1.0867 1.0667 1.0653 1.0634 1.0633 1.0965 1.0946 1.1021 1.1034 1.0741 1.0503 1.0503 1.0934 1.0934 0.0078 0.0049 0.0238 0.0282 0.0315 0.0402 0.0431 0.1240 0.2910 0.3838 0.7249 0.4341 0.4354 0.5266 0.5957 0.6295 1.1765 1.3215 1.3687 1.8240 2.1617 1.2480 1.0242 1.5714 2.7997 1.6387 1.2723 1.3270 1.1957 1.1755 1.4051 1.5270 1.8929 2.0736 1.6947 1.5479 1.5601 1.5861 1.5877 1.9066 1.9077 5.7861 5.7797 5.8804 5.8824 6.2366 6.2265 6.3804 6.3889 7.7470 7.6491 7.6492 8.4412 8.4411 0.1369 0.8839 0.9916 3.8325 27.0188 23.9600 49.1960 31.5909 3.7483 1.7001 6.0186 94.6034 5.7570 1.5116 37.2697 269.6482 0.0059 4.8307 1.8419 29.6960 0.0769 0.9411 20.1068 9.0821 46.3560 3.3801 17.8037 5.8157 3.6328 1.4664 2.1752 0.0960 7.9332 1.5405 32.5783 2.0553 0.1559 4.3311 1.7649 56.1783 46.8273 72.4598 9.2780 9.4303 120.7097 0.0895 13.8513 105.9719 0.4271 0.0452 0.0021 0.0675 1.0126 5.2253 0.21 0.01 0.00 0.21 0.01 0.00 0.18 0.00 -0.01 0.24 0.08 0.08 0.23 -0.08 -0.09 0.18 0.00 0.01 0.24 0.08 -0.08 0.23 -0.08 0.09 -0.04 0.00 0.00 -0.06 -0.03 -0.14 -0.04 0.02 0.15 -0.04 0.00 0.00 -0.06 -0.03 0.14 -0.04 0.02 -0.15 -0.22 0.00 0.01 -0.34 0.00 -0.01 -0.23 0.00 0.14 -0.22 0.00 -0.01 -0.34 0.00 0.01 -0.23 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 -0.04 -0.06 0.00 0.00 -0.16 -0.13 -0.05 -0.15 0.13 0.05 0.06 0.00 0.00 0.16 0.13 -0.05 0.15 -0.13 0.05 0.14 0.00 0.00 0.29 0.22 -0.02 0.31 -0.21 0.00 -0.14 0.00 0.00 -0.29 -0.22 -0.02 -0.31 0.21 0.00 -0.08 0.01 0.00 0.08 0.04 0.00 -0.22 -0.23 0.01 0.08 -0.01 0.00 -0.08 -0.04 0.00 0.22 0.23 0.01 0.07 0.21 0.00 0.10 0.26 0.00 -0.01 0.15 -0.04 -0.03 0.13 -0.05 -0.03 0.16 -0.14 -0.01 0.15 0.04 -0.03 0.13 0.05 -0.03 0.16 0.14 -0.05 -0.01 0.07 -0.09 -0.07 0.19 -0.09 0.06 0.16 -0.05 -0.01 -0.07 -0.09 -0.07 -0.19 -0.09 0.06 -0.16 0.03 -0.22 -0.07 0.01 -0.37 0.03 0.06 -0.17 -0.18 0.03 -0.22 0.07 0.01 -0.37 -0.03 0.06 -0.17 0.18 0.00 0.00 0.00 0.00 0.00 0.17 0.23 -0.02 -0.01 0.35 0.16 -0.06 0.36 -0.18 0.03 -0.23 0.02 -0.01 -0.35 -0.16 -0.06 -0.36 0.18 0.03 0.07 -0.01 -0.01 0.06 -0.02 -0.14 0.08 0.00 0.11 -0.07 0.01 -0.01 -0.06 0.02 -0.14 -0.08 0.00 0.11 -0.10 0.01 0.01 -0.15 0.04 -0.02 -0.15 -0.05 0.11 0.10 -0.01 0.01 0.15 -0.04 -0.02 0.15 0.05 0.11 0.22 -0.05 0.00 0.43 0.25 0.00 -0.07 -0.03 0.01 -0.17 -0.17 0.15 -0.18 0.10 -0.11 -0.07 -0.03 -0.01 -0.17 -0.17 -0.15 -0.18 0.10 0.11 -0.10 0.00 -0.01 -0.17 -0.10 0.02 -0.18 0.09 -0.08 -0.10 0.00 0.01 -0.17 -0.10 -0.02 -0.18 0.09 0.08 0.06 0.03 0.01 -0.10 0.03 -0.01 0.18 0.25 0.05 0.06 0.03 -0.01 -0.10 0.03 0.01 0.18 0.25 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 0.02 0.04 0.02 0.06 0.09 0.05 0.06 0.00 0.02 -0.02 -0.04 0.02 -0.06 -0.09 0.05 -0.06 0.00 0.02 -0.04 0.05 0.02 -0.07 0.01 0.03 -0.06 0.07 0.04 0.04 -0.05 0.02 0.07 -0.01 0.03 0.06 -0.07 0.04 -0.01 -0.01 -0.02 0.46 -0.01 0.04 -0.17 -0.34 -0.31 0.01 0.01 -0.02 -0.46 0.01 0.04 0.17 0.34 -0.31 -0.04 0.02 0.00 -0.06 -0.01 0.00 -0.01 0.01 0.00 -0.04 -0.01 -0.04 -0.03 0.04 0.03 -0.01 0.01 0.00 -0.04 -0.01 0.04 -0.03 0.04 -0.03 0.05 -0.01 0.03 0.08 0.03 0.04 0.08 -0.05 0.04 0.05 -0.01 -0.03 0.08 0.03 -0.04 0.08 -0.05 -0.04 0.01 -0.02 0.02 -0.49 -0.07 0.00 0.17 0.31 0.31 0.01 -0.02 -0.02 -0.49 -0.07 0.00 0.17 0.31 -0.31 0.00 0.00 -0.06 0.00 0.00 -0.14 0.01 0.16 0.03 0.00 0.14 0.08 0.01 0.17 0.11 -0.01 -0.16 0.03 0.00 -0.14 0.08 -0.01 -0.17 0.11 0.04 0.12 0.06 0.06 0.14 0.14 0.07 0.10 0.18 -0.04 -0.12 0.06 -0.06 -0.14 0.14 -0.07 -0.10 0.18 -0.01 -0.10 -0.09 -0.38 -0.32 0.02 0.10 0.11 0.02 0.01 0.10 -0.09 0.38 0.32 0.02 -0.10 -0.11 0.02 0.01 0.00 0.00 0.02 0.02 0.00 0.00 0.03 0.10 0.01 0.04 0.11 0.01 0.02 0.08 0.00 0.03 -0.10 0.01 0.04 -0.11 0.01 0.02 -0.08 -0.02 -0.03 0.22 -0.04 -0.05 0.25 -0.04 0.00 0.24 -0.02 -0.03 -0.22 -0.04 -0.05 -0.25 -0.04 0.00 -0.24 0.00 0.00 0.28 0.28 0.10 0.25 -0.08 -0.16 0.17 0.00 0.00 -0.28 0.28 0.10 -0.25 -0.08 -0.16 -0.17 0.01 0.22 0.00 -0.09 0.09 0.00 0.00 -0.02 -0.15 0.00 0.00 -0.30 0.00 -0.04 -0.34 0.00 -0.02 0.15 0.00 0.00 0.30 0.00 -0.04 0.34 -0.01 -0.17 -0.07 0.00 -0.16 -0.10 -0.02 -0.15 -0.12 -0.01 -0.17 0.07 0.00 -0.16 0.10 -0.02 -0.15 0.12 0.01 0.05 0.08 0.12 0.28 -0.06 -0.02 0.01 0.16 0.01 0.05 -0.08 0.12 0.28 0.06 -0.02 0.01 -0.16 0.00 0.00 0.27 0.00 0.00 0.41 0.00 -0.13 0.16 -0.01 -0.14 0.21 -0.03 -0.10 0.21 0.00 0.13 0.16 0.01 0.14 0.21 0.03 0.10 0.21 0.01 0.06 -0.08 0.01 0.07 -0.16 0.02 0.03 -0.16 -0.01 -0.06 -0.08 -0.01 -0.07 -0.16 -0.02 -0.03 -0.16 0.00 0.02 -0.20 -0.12 -0.16 -0.09 0.01 0.05 -0.23 0.00 -0.02 -0.20 0.12 0.16 -0.09 -0.01 -0.05 -0.23 -0.02 -0.05 0.00 0.35 0.46 0.00 -0.03 0.01 -0.01 0.16 0.27 0.04 0.16 -0.25 -0.05 -0.03 0.01 0.01 0.16 0.27 -0.04 0.16 -0.25 0.05 -0.03 -0.01 -0.01 0.12 0.20 0.08 0.12 -0.20 -0.06 -0.03 -0.01 0.01 0.12 0.20 -0.08 0.12 -0.20 0.06 0.00 -0.01 0.01 0.05 0.04 -0.02 0.07 0.10 -0.02 0.00 -0.01 -0.01 0.05 0.04 0.02 0.07 0.10 0.02 0.00 0.00 0.01 0.00 0.00 -0.06 -0.04 0.00 0.00 0.16 0.28 0.11 0.15 -0.27 -0.10 0.04 0.00 0.00 -0.16 -0.28 0.11 -0.15 0.27 -0.10 -0.04 0.00 0.00 0.17 0.29 0.10 0.16 -0.28 -0.10 0.04 0.00 0.00 -0.17 -0.29 0.10 -0.16 0.28 -0.10 0.00 -0.02 0.01 0.06 0.03 -0.02 0.10 0.14 -0.05 0.00 0.02 0.01 -0.06 -0.03 -0.02 -0.10 -0.14 -0.05 -0.07 -0.06 0.00 0.37 0.53 0.00 0.01 0.02 -0.03 -0.02 -0.02 -0.18 0.00 0.05 0.15 0.01 0.02 0.03 -0.02 -0.02 0.18 0.00 0.05 -0.15 0.05 -0.02 0.00 -0.13 -0.26 -0.04 -0.13 0.22 0.05 0.05 -0.02 0.00 -0.13 -0.26 0.04 -0.13 0.22 -0.05 0.01 0.02 0.00 -0.10 -0.02 0.01 -0.13 -0.19 0.11 0.01 0.02 0.00 -0.10 -0.02 -0.01 -0.13 -0.19 -0.11 0.00 0.00 -0.01 0.00 0.00 -0.06 -0.03 -0.03 -0.02 0.07 0.11 0.00 0.06 -0.15 -0.08 0.03 0.03 -0.02 -0.07 -0.11 0.00 -0.06 0.15 -0.08 0.00 0.00 0.03 -0.01 -0.01 0.12 -0.03 0.02 -0.14 0.00 0.00 0.03 0.01 0.01 0.12 0.03 -0.02 -0.14 0.05 0.06 -0.01 -0.29 -0.28 0.16 -0.24 -0.38 0.09 -0.05 -0.06 -0.01 0.29 0.28 0.16 0.24 0.38 0.09 -0.03 -0.04 0.00 0.06 0.08 0.00 0.03 0.04 0.00 -0.07 -0.10 -0.06 -0.05 0.15 0.14 0.03 0.04 0.00 -0.07 -0.10 0.06 -0.05 0.15 -0.14 0.01 0.00 -0.03 -0.02 -0.04 -0.13 0.00 0.04 0.17 0.01 0.00 0.03 -0.02 -0.04 0.13 0.00 0.04 -0.17 -0.05 -0.07 0.02 0.29 0.29 -0.17 0.22 0.35 -0.06 -0.05 -0.07 -0.02 0.29 0.29 0.17 0.22 0.35 0.06 0.00 0.00 0.06 0.00 0.00 -0.13 -0.04 0.13 0.06 0.05 0.25 0.07 0.06 0.00 0.10 0.04 -0.13 0.06 -0.05 -0.25 0.07 -0.06 0.00 0.10 0.03 -0.13 -0.03 -0.05 -0.24 0.14 -0.07 -0.01 -0.09 -0.03 0.13 -0.03 0.05 0.24 0.14 0.07 0.01 -0.09 0.01 0.01 -0.06 -0.02 0.33 -0.28 -0.11 -0.13 0.24 -0.01 -0.01 -0.06 0.02 -0.33 -0.28 0.11 0.13 0.24 0.02 0.06 0.00 -0.05 -0.02 0.00 -0.03 0.04 0.14 0.05 0.14 0.26 0.04 -0.02 0.19 -0.03 0.04 -0.14 0.05 0.14 -0.26 0.04 -0.02 -0.19 0.02 -0.12 0.01 -0.02 -0.18 0.19 -0.04 -0.05 -0.06 0.02 -0.12 -0.01 -0.02 -0.18 -0.19 -0.04 -0.05 0.06 0.00 0.02 -0.09 0.01 0.33 -0.30 -0.07 -0.06 0.18 0.00 0.02 0.09 0.01 0.33 0.30 -0.07 -0.06 -0.18 -0.02 0.16 0.00 0.13 0.38 0.00 0.01 -0.11 0.10 0.01 -0.10 -0.18 0.01 -0.10 0.20 0.01 -0.11 -0.10 0.01 -0.10 0.18 0.01 -0.10 -0.20 0.00 -0.02 0.05 0.00 0.01 -0.29 0.04 -0.07 0.10 0.00 -0.02 -0.05 0.00 0.01 0.29 0.04 -0.07 -0.10 -0.01 0.04 -0.03 0.02 -0.19 0.13 0.09 0.18 -0.29 -0.01 0.04 0.03 0.02 -0.19 -0.13 0.09 0.18 0.29 0.00 0.00 -0.02 0.00 0.00 0.17 0.07 0.03 -0.01 -0.08 -0.19 0.04 -0.08 0.21 -0.22 -0.07 -0.03 -0.01 0.08 0.19 0.04 0.08 -0.21 -0.22 -0.07 -0.12 0.14 0.10 0.13 0.04 0.10 -0.30 0.28 0.07 0.12 0.14 -0.10 -0.13 0.04 -0.10 0.30 0.28 0.02 0.11 -0.10 -0.05 -0.04 -0.02 0.01 0.10 -0.23 -0.02 -0.11 -0.10 0.05 0.04 -0.02 -0.01 -0.10 -0.23 -0.03 -0.11 0.00 0.01 -0.08 0.00 0.05 0.04 -0.09 -0.08 -0.14 -0.12 -0.05 0.13 -0.20 0.05 0.04 0.09 -0.08 -0.14 0.12 -0.05 0.13 0.20 -0.04 -0.10 0.17 0.08 0.08 0.15 0.07 -0.21 0.41 -0.04 -0.10 -0.17 0.08 0.08 -0.15 0.07 -0.21 -0.41 0.01 0.11 -0.11 -0.01 0.03 -0.07 0.02 0.12 -0.21 0.01 0.11 0.11 -0.01 0.03 0.07 0.02 0.12 0.21 0.00 0.00 -0.02 0.00 0.00 -0.32 -0.07 -0.07 -0.01 0.06 0.12 -0.37 0.09 -0.27 0.18 0.07 0.07 -0.01 -0.06 -0.12 -0.37 -0.09 0.27 0.18 0.06 0.01 0.10 -0.04 -0.13 0.05 -0.04 0.14 0.24 -0.06 -0.01 0.10 0.04 0.13 0.05 0.04 -0.14 0.24 -0.03 0.03 -0.05 0.08 0.07 -0.07 0.06 0.16 -0.11 0.03 -0.03 -0.05 -0.08 -0.07 -0.07 -0.06 -0.16 -0.11 0.00 0.00 -0.05 0.00 0.00 0.23 0.01 -0.07 -0.02 0.00 -0.11 0.28 -0.03 -0.02 -0.18 -0.01 0.07 -0.02 0.00 0.11 0.28 0.03 0.02 -0.18 0.02 0.05 0.04 0.00 0.00 0.44 -0.03 0.11 0.01 -0.02 -0.05 0.04 0.00 0.00 0.44 0.03 -0.11 0.01 -0.01 -0.02 -0.03 0.05 0.24 -0.19 -0.03 -0.03 0.19 0.01 0.02 -0.03 -0.05 -0.24 -0.19 0.03 0.03 0.19 -0.04 -0.04 0.00 0.03 0.04 0.00 0.07 0.10 0.05 -0.05 -0.06 0.17 -0.06 0.28 0.13 0.07 0.10 -0.05 -0.05 -0.06 -0.17 -0.06 0.28 -0.13 -0.08 -0.08 -0.08 0.05 0.11 -0.36 0.07 -0.28 -0.08 -0.08 -0.08 0.08 0.05 0.11 0.36 0.07 -0.28 0.08 0.04 0.01 0.04 -0.11 -0.19 0.15 -0.03 -0.10 -0.07 0.04 0.01 -0.04 -0.11 -0.19 -0.15 -0.03 -0.10 0.07 0.00 0.00 0.32 0.00 0.00 0.44 -0.02 0.09 -0.19 -0.01 0.11 -0.36 0.00 0.02 -0.35 0.02 -0.09 -0.19 0.01 -0.11 -0.36 0.00 -0.02 -0.35 0.02 0.05 0.02 0.00 0.02 0.15 -0.02 0.11 0.07 -0.02 -0.05 0.02 0.00 -0.02 0.15 0.02 -0.11 0.07 -0.01 0.00 0.01 0.02 0.02 0.00 0.01 0.02 0.02 0.01 0.00 0.01 -0.02 -0.02 0.00 -0.01 -0.02 0.02 0.10 -0.06 0.00 -0.11 -0.34 0.00 -0.11 0.07 -0.01 0.07 0.32 -0.16 0.08 -0.17 0.16 -0.11 0.07 0.01 0.07 0.32 0.16 0.08 -0.17 -0.16 0.05 -0.05 0.00 -0.04 -0.16 -0.32 -0.02 0.06 0.16 0.05 -0.05 0.00 -0.04 -0.16 0.32 -0.02 0.06 -0.16 -0.01 0.02 0.01 0.00 -0.12 0.10 0.04 0.08 -0.15 -0.01 0.02 -0.01 0.00 -0.12 -0.10 0.04 0.08 0.15 0.00 0.00 0.01 0.00 0.00 0.06 0.01 -0.02 -0.05 -0.01 -0.04 -0.10 0.01 0.01 0.48 -0.01 0.02 -0.05 0.01 0.04 -0.10 -0.01 -0.01 0.48 -0.07 0.02 -0.04 0.05 0.19 0.10 0.05 -0.11 0.33 0.07 -0.02 -0.04 -0.05 -0.19 0.10 -0.05 0.11 0.33 0.04 0.00 0.00 -0.06 0.10 -0.09 -0.07 -0.16 0.15 -0.04 0.00 0.00 0.06 -0.10 -0.09 0.07 0.16 0.15 -0.04 -0.03 0.00 0.02 0.05 0.00 0.01 0.03 0.03 -0.01 0.00 0.18 -0.02 0.03 -0.40 0.01 0.03 -0.03 -0.01 0.00 -0.18 -0.02 0.03 0.40 0.07 -0.02 0.04 -0.04 -0.18 -0.06 -0.05 0.09 -0.40 0.07 -0.02 -0.04 -0.04 -0.18 0.06 -0.05 0.09 0.40 -0.04 0.01 0.00 0.05 -0.11 0.10 0.07 0.17 -0.17 -0.04 0.01 0.00 0.05 -0.11 -0.10 0.07 0.17 0.17 0.00 0.00 0.00 0.00 0.00 0.10 -0.05 0.00 -0.03 0.04 0.11 0.40 0.01 -0.09 -0.11 0.05 0.00 -0.03 -0.04 -0.11 0.40 -0.01 0.09 -0.11 0.03 -0.01 -0.02 -0.03 -0.08 -0.28 0.02 0.06 0.45 -0.03 0.01 -0.02 0.03 0.08 -0.28 -0.02 -0.06 0.45 0.02 0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.03 0.00 -0.02 -0.01 0.00 0.01 0.02 0.01 0.01 0.03 0.00 -0.04 0.02 0.00 0.01 0.09 0.00 -0.02 -0.02 0.00 0.02 0.02 0.37 -0.02 -0.06 -0.29 -0.02 -0.02 0.00 0.02 0.02 -0.37 -0.02 -0.06 0.29 0.02 0.01 -0.02 -0.02 -0.03 -0.27 0.02 0.05 0.42 0.02 0.01 0.02 -0.02 -0.03 0.27 0.02 0.05 -0.42 0.02 0.00 0.00 -0.01 0.04 -0.04 -0.02 -0.07 0.07 0.02 0.00 0.00 -0.01 0.04 0.04 -0.02 -0.07 -0.07 0.00 0.00 -0.01 0.00 0.00 0.28 -0.01 0.02 -0.07 0.02 0.04 0.26 0.02 0.01 0.40 0.01 -0.02 -0.07 -0.02 -0.04 0.26 -0.02 -0.01 0.40 0.03 -0.05 0.00 -0.01 -0.12 0.23 -0.03 0.02 -0.16 -0.03 0.05 0.00 0.01 0.12 0.23 0.03 -0.02 -0.16 -0.04 0.03 0.01 0.03 -0.16 0.15 0.06 0.16 -0.21 0.04 -0.03 0.01 -0.03 0.16 0.15 -0.06 -0.16 -0.21 0.01 -0.04 0.00 0.01 -0.04 0.00 0.00 0.02 0.08 -0.03 0.00 -0.40 0.00 -0.04 -0.29 0.00 0.02 -0.08 -0.03 0.00 0.40 0.00 -0.04 0.29 -0.03 0.04 0.05 -0.01 0.09 -0.33 0.02 -0.04 -0.10 -0.03 0.04 -0.05 -0.01 0.09 0.33 0.02 -0.04 0.10 0.03 -0.03 -0.02 -0.02 0.17 -0.16 -0.05 -0.13 0.18 0.03 -0.03 0.02 -0.02 0.17 0.16 -0.05 -0.13 -0.18 0.00 0.00 0.00 0.00 0.00 0.16 -0.01 0.00 -0.06 0.01 0.02 0.13 0.00 0.00 0.20 0.01 0.00 -0.06 -0.01 -0.02 0.13 0.00 0.00 0.20 -0.01 0.03 0.13 -0.04 0.03 -0.47 0.01 -0.05 -0.34 0.01 -0.03 0.13 0.04 -0.03 -0.47 -0.01 0.05 -0.34 0.02 -0.03 -0.02 0.01 0.15 -0.14 -0.03 -0.07 0.15 -0.02 0.03 -0.02 -0.01 -0.15 -0.14 0.03 0.07 0.15 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 -0.02 -0.11 0.04 0.03 0.29 -0.02 0.04 0.31 0.00 -0.02 0.11 0.04 0.03 -0.29 -0.02 0.04 -0.31 -0.01 0.02 0.12 -0.03 0.02 -0.38 0.01 -0.04 -0.31 -0.01 0.02 -0.12 -0.03 0.02 0.38 0.01 -0.04 0.31 0.01 -0.02 -0.02 0.02 0.11 -0.11 -0.02 -0.05 0.12 0.01 -0.02 0.02 0.02 0.11 0.11 -0.02 -0.05 -0.12 0.00 0.00 -0.10 0.00 0.00 0.89 -0.04 0.02 0.05 0.01 0.12 -0.26 0.00 -0.05 -0.03 0.04 -0.02 0.05 -0.01 -0.12 -0.26 0.00 0.05 -0.03 0.00 -0.01 -0.01 0.01 0.01 -0.05 -0.02 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.05 0.02 -0.02 0.03 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.05 0.00 -0.27 -0.35 0.03 0.28 -0.36 0.00 0.00 -0.05 0.00 0.27 0.35 0.03 -0.28 0.36 0.00 0.00 -0.02 0.00 0.13 0.17 -0.04 -0.14 0.17 -0.01 0.00 0.02 0.00 -0.13 -0.17 -0.04 0.14 -0.17 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.04 0.00 -0.19 -0.24 0.06 0.20 -0.25 0.03 0.00 0.04 0.00 -0.19 -0.24 -0.06 0.20 -0.25 -0.03 0.00 -0.05 0.00 0.23 0.30 -0.06 -0.25 0.30 -0.02 0.00 -0.05 0.00 0.23 0.30 0.06 -0.25 0.30 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.03 0.00 -0.13 -0.16 -0.01 0.14 -0.17 -0.01 0.00 -0.03 0.00 0.13 0.16 -0.01 -0.14 0.17 -0.01 0.00 0.06 0.00 -0.27 -0.35 0.04 0.29 -0.35 0.01 0.00 -0.06 0.00 0.27 0.35 0.04 -0.29 0.35 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 -0.05 0.01 0.23 0.30 -0.04 -0.25 0.30 -0.03 0.00 -0.05 -0.01 0.23 0.30 0.04 -0.25 0.30 0.03 0.00 -0.04 0.00 0.19 0.24 -0.02 -0.20 0.25 0.00 0.00 -0.04 0.00 0.19 0.24 0.02 -0.20 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 -0.02 -0.01 -0.01 0.03 0.01 0.01 0.00 -0.01 -0.02 -0.02 0.01 0.01 0.03 -0.02 0.02 -0.05 0.36 -0.26 0.21 0.01 0.11 0.49 0.02 -0.02 -0.05 -0.36 0.26 0.21 -0.01 -0.11 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 0.02 0.01 0.01 -0.02 0.01 0.01 0.00 -0.01 -0.02 -0.02 0.01 0.01 0.02 0.02 -0.02 0.05 -0.36 0.26 -0.21 -0.01 -0.12 -0.49 0.02 -0.02 -0.05 -0.36 0.26 0.21 -0.01 -0.12 0.49 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 -0.18 0.11 0.00 0.54 0.39 -0.04 -0.03 -0.04 0.00 -0.18 0.11 0.00 0.54 0.39 0.04 0.01 0.01 0.00 0.01 -0.01 0.00 -0.08 -0.06 0.01 0.01 0.01 0.00 0.01 -0.01 0.00 -0.08 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 -0.21 0.13 0.01 0.53 0.38 -0.03 0.03 0.04 0.00 0.21 -0.13 0.01 -0.53 -0.38 -0.03 0.00 0.01 0.00 0.01 -0.01 0.00 -0.08 -0.06 0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 0.08 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 0.04 0.00 0.06 0.04 0.00 0.00 0.01 0.00 0.05 -0.04 0.00 -0.06 -0.04 0.00 -0.02 -0.04 0.00 -0.24 0.15 0.01 0.51 0.37 -0.04 0.02 0.04 0.00 0.24 -0.15 0.01 -0.51 -0.37 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 0.03 0.00 0.07 0.05 -0.01 0.00 -0.01 0.00 -0.05 0.03 0.00 0.07 0.05 0.01 -0.02 -0.04 0.00 -0.24 0.15 0.01 0.51 0.37 -0.04 -0.02 -0.04 0.00 -0.24 0.15 -0.01 0.51 0.37 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.00 0.49 -0.35 -0.02 0.16 0.13 -0.01 0.05 -0.02 0.00 -0.49 0.35 -0.02 -0.16 -0.13 -0.01 0.03 -0.01 0.00 -0.24 0.17 0.01 -0.07 -0.06 0.01 -0.03 0.01 0.00 0.24 -0.17 0.01 0.07 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 -0.05 0.02 0.00 0.50 -0.36 -0.01 0.13 0.11 -0.01 -0.05 0.02 0.00 0.50 -0.36 0.01 0.13 0.11 0.01 0.02 -0.01 0.00 -0.23 0.16 0.01 -0.07 -0.06 0.01 0.02 -0.01 0.00 -0.23 0.16 -0.01 -0.07 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.03 0.01 0.00 0.22 -0.16 -0.01 0.08 0.07 -0.01 -0.03 0.01 0.00 0.22 -0.16 0.01 0.08 0.07 0.01 -0.06 0.01 0.00 0.48 -0.33 -0.02 0.20 0.16 -0.01 -0.06 0.01 0.00 0.48 -0.33 0.02 0.20 0.16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 0.00 0.23 -0.16 -0.01 0.10 0.08 0.00 0.03 -0.01 0.00 -0.23 0.16 -0.01 -0.10 -0.08 0.00 -0.06 0.01 0.00 0.48 -0.33 -0.02 0.20 0.16 -0.01 0.06 -0.01 0.00 -0.48 0.33 -0.02 -0.20 -0.16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.06 0.04 0.00 0.80 -0.59 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.03 -0.07 0.26 0.38 0.45 -0.28 0.03 0.03 0.00 -0.03 0.07 -0.26 0.38 -0.45 0.28 0.03 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.03 0.07 -0.26 -0.38 -0.45 0.28 -0.03 0.03 0.00 -0.03 0.07 -0.26 0.38 -0.45 0.28 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 -0.04 -0.03 -0.05 0.30 0.44 -0.40 0.23 -0.04 -0.03 0.04 -0.03 0.05 -0.30 0.44 0.40 -0.23 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 0.04 0.03 0.05 -0.30 -0.44 0.40 -0.23 0.04 -0.03 0.04 -0.03 0.05 -0.30 0.44 0.40 -0.23 -0.04 7 1 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 1 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 1 14.00307 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 14.00307 1.00783 1.00783 14.00307 1.00783 1.00783 103.11095 129.66424 2364.61331 2433.22826 0.0 -0.10277 0.99471 0.0 0.99471 0.10277 1.0 0.0 0.0 asymmetric 1 0.66799 0.03663 0.03560 13.91857 0.76323 0.74171 496087.5 88.14 100.55 150.73 196.58 225.20 346.89 363.32 411.31 480.67 662.26 778.42 1179.94 1183.54 1237.44 1296.41 1305.31 1431.28 1491.57 1547.20 1582.03 1604.26 1638.82 1674.55 1689.91 1704.74 1861.79 1876.12 1899.50 1925.46 1943.61 1970.76 2020.29 2102.02 2127.11 2186.66 2237.04 2248.57 2256.68 2260.98 2483.15 2483.48 4365.62 4365.97 4407.73 4408.70 4470.32 4470.63 4509.99 4510.33 5034.03 5058.54 5058.55 5208.19 5208.19 0.188950 0.198301 0.199245 0.154351 -323.201376 -323.192025 -323.191081 -323.235975 124.435 31.721 94.487 0.000 0.000 0.000 0.889 2.981 39.809 0.889 2.981 28.103 122.658 25.759 26.576 1 0.597 1.973 4.416 2 0.598 1.968 4.157 3 0.605 1.945 3.364 4 0.614 1.917 2.851 5 0.620 1.895 2.591 6 0.658 1.777 1.795 7 0.664 1.759 1.713 8 0.684 1.700 1.498 9 0.716 1.607 1.240 10 0.818 1.338 0.765 11 0.896 1.159 0.563 0.100866e-70 -70.996256 -163.474921 0.821146e+16 15.914420 36.644307 0.792690e-84 -84.100896 -193.649470 1 0.337021e+01 0.527657 1.214975 2 0.295132e+01 0.470016 1.082253 3 0.195711e+01 0.291615 0.671469 4 0.148954e+01 0.173052 0.398468 5 0.129299e+01 0.111596 0.256960 6 0.812859e+00 -0.089985 -0.207198 7 0.771973e+00 -0.112398 -0.258805 8 0.670440e+00 -0.173640 -0.399821 9 0.557875e+00 -0.253463 -0.583620 10 0.369427e+00 -0.432471 -0.995801 11 0.292555e+00 -0.533792 -1.229102 0.645327e+03 2.809780 6.469758 1 0.390710e+01 0.591854 1.362795 2 0.349337e+01 0.543245 1.250868 3 0.251997e+01 0.401396 0.924247 4 0.207122e+01 0.316226 0.728138 5 0.188630e+01 0.275611 0.634618 6 0.145433e+01 0.162662 0.374543 7 0.141975e+01 0.152212 0.350482 8 0.133635e+01 0.125922 0.289946 9 0.124915e+01 0.096614 0.222463 10 0.112167e+01 0.049866 0.114821 11 0.107930e+01 0.033142 0.076313 0.100000e+01 0.000000 0.000000 0.411540e+08 7.614412 17.532832 0.309192e+06 5.490228 12.641717 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2531 1.3376 0.0000 1.8328 -45.5014 -48.2766 -41.1252 -5.6263 0.0000 0.0000 -0.5337 -3.3088 3.8425 -5.6263 0.0000 0.0000 2.1101 1.6326 0.0000 1.3866 -0.1571 0.0000 34.5767 31.9095 0.0000 0.0000 -84.1128 -151.3418 -1539.2655 -3.0718 0.0000 -4.1965 0.0000 0.0000 0.0000 -34.9864 -313.5682 -340.5964 0.0000 0.0000 -52.6800 (A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A') (A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') GINC-CL056 CPYE 2010-05-15T00:00:00.000 1 NHEt2NH2NH2_Cs_3 0 1 H1N1=1.02262811 C1N=1.46338791 H1AC=1.09796926 H1BC=1.10297241 C3C=1.5214212 H3AC=1.09662739 H3BC=1.09979882 N2C=1.46856339 H2NAN=1.01865229 H2NBN=1.01952634 C1NH=108.49830206 H1ACN=107.38074241 H1BCN=113.38099502 C3CN=110.53189996 H3ACC=109.34939131 H3BCC=108.61026528 N2CC=109.50943426 H2NANC=110.73003929 H2NBNC=110.25465639 C1NHX=118.65831058 H1ACNH=179.24142005 H1BCNH=61.00963217 C3CNH=-61.6571832 H3ACCN=62.97658986 H3BCCN=-54.03222961 N2CCN=180.40899708 H2NANCC=187.72745024 H2NBNCC=69.6354195 Version=AM64L-G03RevD.02 State=1-A' HF=-322.3604803 MP2=-323.3903253 RMSD=1.839e-10 RMSF=3.933e-06 ZeroPoint=0.1889498 Thermal=0.1983006 Dipole=0.721592,0.,-0.0964948 DipoleDeriv=-0.5993612,0.,-0.0344522,0.,-0.8677483,0.,-0.06222,0.,-0.2378339,0.2490564,0.,0.0655687,0.,0.1289828,0.,-0.0176044,0.,-0.003796,0.3295035,0.1452205,-0.0551848,0.1523297,0.4296362,0.0481634,-0.0026419,0.2190921,0.2435028,0.0308901,-0.0136408,0.0127708,0.0053998,0.0150662,0.0203206,-0.0220915,-0.0146977,-0.1565138,-0.2029876,-0.0756835,0.020562,0.0000927,-0.0514912,-0.0125997,0.0649619,-0.0158735,0.0151664,0.3295035,-0.1452205,-0.0551848,-0.1523297,0.4296362,-0.0481634,-0.0026419,-0.2190921,0.2435028,0.0308901,0.0136408,0.0127709,-0.0053998,0.0150662,-0.0203206,-0.0220915,0.0146977,-0.1565138,-0.2029876,0.0756835,0.020562,-0.0000927,-0.0514912,0.0125997,0.0649619,0.0158735,0.0151664,0.2792722,0.0538767,-0.0363743,0.1461726,0.4858848,0.0749185,0.0302331,0.1193763,0.2619346,0.0397556,-0.013899,0.0105103,0.0005922,0.0040093,-0.0174917,-0.0288523,-0.0034601,-0.1619787,-0.1926723,-0.0629827,0.0119505,-0.0754755,-0.0521906,-0.0165837,0.0444081,-0.0117395,0.0249284,0.2792722,-0.0538767,-0.0363743,-0.1461726,0.4858848,-0.0749185,0.0302331,-0.1193763,0.2619346,0.0397556,0.013899,0.0105103,-0.0005922,0.0040093,0.0174917,-0.0288523,0.0034601,-0.1619787,-0.1926723,0.0629827,0.0119505,0.0754755,-0.0521906,0.0165837,0.0444081,0.0117395,0.0249284,-0.5847091,-0.1357679,0.0253914,-0.1074497,-0.6774897,-0.067999,0.0023701,-0.07231,-0.3153866,0.2101155,0.1459001,-0.0936197,0.0521329,0.048071,0.0019086,-0.0780713,-0.0100716,0.1855863,0.2659845,-0.0177779,0.0884355,-0.0323407,0.1678867,0.0243338,0.029596,-0.0389555,0.0235755,-0.5847091,0.1357679,0.0253914,0.1074497,-0.6774897,0.067999,0.0023701,0.07231,-0.3153866,0.2101155,-0.1459001,-0.0936197,-0.0521329,0.048071,-0.0019086,-0.0780713,0.0100716,0.1855863,0.2659845,0.0177779,0.0884355,0.0323407,0.1678867,-0.0243338,0.029596,0.0389555,0.0235755 Polar=68.1579766,0.,85.7928201,2.299661,0.,64.0216242 PG=CS [SG(H1N1),X(C4H12N2)] NImag=0 1 H1N1 1 1. 2 90. 1 C1N 2 C1NH 3 C1NHX 0 4 H1AC 1 H1ACN 2 H1ACNH 0 4 H1BC 1 H1BCN 2 H1BCNH 0 1 C1N 2 C1NH 3 -C1NHX 0 7 H1AC 1 H1ACN 2 -H1ACNH 0 7 H1BC 1 H1BCN 2 -H1BCNH 0 4 C3C 1 C3CN 2 C3CNH 0 10 H3AC 4 H3ACC 1 H3ACCN 0 10 H3BC 4 H3BCC 1 H3BCCN 0 7 C3C 1 C3CN 2 -C3CNH 0 13 H3AC 7 H3ACC 1 -H3ACCN 0 13 H3BC 7 H3BCC 1 -H3BCCN 0 10 N2C 4 N2CC 1 N2CCN 0 16 H2NAN 10 H2NANC 4 H2NANCC 0 16 H2NBN 10 H2NBNC 4 H2NBNCC 0 13 N2C 7 N2CC 1 -N2CCN 0 19 H2NAN 13 H2NANC 7 -H2NANCC 0 19 H2NBN 13 H2NBNC 7 -H2NBNCC 0