Gaussian 03 29-May-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RB3LYP 6-31+G(d) FOpt #N b3lyp/6-31+g* FOpt=(CalcFC,z-matrix) Freq geom=allcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117.97432199999999 AuxInfo=1/0/N:3,4,1;5,6,2/E:2*(1,2)/CRV:2*3.2/rA:14nP2P2NNNNHHHHHHHH/rB:;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:.045,1.1317,-.2853;-.045,-1.1317,-.2853;-1.4927,1.3331,-1.0462;-.045,1.4002,1.4273;1.4927,-1.3331,-1.0462;.045,-1.4002,1.4273;-2.3122,.8151,-.7395;-1.7282,2.2746,-1.3414;-.7699,.9417,1.9764;.0933,2.3643,1.7154;2.3122,-.8151,-.7395;1.7282,-2.2746,-1.3414;.7699,-.9417,1.9764;-.0933,-2.3643,1.7154; /usr/local/gaussian/g03.D02/g03/g03 /usr/local/gaussian/g03.D02/g03/l1.exe /nqs/cpye/Gau-27867.inp -scrdir=/nqs/cpye/ mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PAm2_bis_C2_2.chk #N b3lyp/6-31+g* FOpt=(CalcFC,z-matrix) Freq geom=allcheck 1/10=4,14=-1,18=40,26=3,29=7,38=1/1,3 2/14=103,29=3,40=1/2 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,74=-5/1,2,3 4//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=4,14=-1,18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99//99 2/29=3/2 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,74=-5/1,2,3 4/5=5,16=3/1 5/5=2,38=5/2 7//1,2,3,16 1/14=-1,18=40/3(-5) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Berny optimization. 3.00e-01 1.00e-07 1.00e-06 29 100 Berny optimization. local minimum Step number 2 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.02558 0.03169 0.04332 0.09147 0.21792 0.23519 0.40913 0.42881 0.47656 0.57429 0.65141 0.71329 0.88833 0.90664 0.91780 0.92787 1.06850 1.16675 0.00000000e+00 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000002 0.000033 0.000013 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.228756e-11 Optimization completed. -- Stationary point found. 1 3.0988601 1.7460828 1.4493907 -77.11496 -77.11496 -14.33010 -14.33010 -14.32896 -14.32896 -6.57634 -6.57629 -4.74015 -4.74015 -4.73810 -4.73795 -4.73417 -4.73410 -0.88766 -0.87124 -0.84769 -0.84126 -0.62942 -0.56170 -0.51270 -0.49756 -0.49214 -0.48173 -0.46077 -0.44649 -0.36377 -0.30858 -0.28163 -0.26640 -0.25257 -0.24360 -0.22408 -0.01654 -0.00895 0.01462 0.01572 0.02431 0.04270 0.04802 0.05389 0.08158 0.08422 0.08428 0.09403 0.10617 0.10785 0.11554 0.12415 0.13769 0.14175 0.15009 0.15178 0.16969 0.17841 0.18508 0.19061 0.19681 0.19973 0.20485 0.21796 0.22456 0.23380 0.25996 0.28852 0.29293 0.29928 0.31357 0.33039 0.35666 0.42129 0.44737 0.46350 0.49306 0.51970 0.53952 0.58934 0.59139 0.61855 0.63798 0.69543 0.76810 0.77302 0.82809 0.84470 0.84823 0.88296 0.89586 0.95292 0.95927 0.96053 0.96381 0.98732 1.01068 1.01118 1.01768 1.02742 1.04774 1.04978 1.06413 1.08222 1.08263 1.09382 1.11981 1.12903 1.13424 1.16850 1.25259 1.27653 1.32648 1.40756 1.54322 1.69916 1.70663 1.73404 1.74102 1.76551 1.77737 1.88584 1.92562 2.10633 2.13511 2.16824 2.18916 2.31686 2.32692 2.38839 2.40990 2.44186 2.45466 2.47013 2.49244 3.48166 3.56990 3.80597 3.85221 3.86590 3.97438 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 P P N N N N H H H H H H H H 0.475740 0.475740 -1.005857 -1.053339 -1.005857 -1.053339 0.382788 0.394030 0.402133 0.404507 0.382788 0.394030 0.402133 0.404507 0.00000 0.0000 0.0000 2.2457 2.2457 -48.2853 -44.4757 -55.1254 -6.6828 0.0000 0.0000 1.0102 4.8197 -5.8299 -6.6828 0.0000 0.0000 0.0000 0.0000 18.9477 0.0000 0.0000 -1.9849 0.0000 0.0000 5.8967 5.5740 -240.9485 -512.0033 -382.4128 64.0154 0.0000 53.5382 0.0000 0.0000 0.0000 -140.8763 -115.0600 -130.3163 0.0000 0.0000 15.7688 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117.97432199999999 AuxInfo=1/0/N:3,4,1;5,6,2/E:2*(1,2)/CRV:2*3.2/rA:14nP2P2NNNNHHHHHHHH/rB:;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:.045,1.1316,-.2854;-.045,-1.1316,-.2854;-1.4928,1.3338,-1.0459;-.045,1.3995,1.4275;1.4928,-1.3338,-1.0459;.045,-1.3995,1.4275;-2.3134,.819,-.7369;-1.726,2.2748,-1.3446;-.77,.9396,1.9754;.0883,2.3646,1.7149;2.3134,-.819,-.7369;1.726,-2.2748,-1.3446;.77,-.9396,1.9754;-.0883,-2.3646,1.7149; 3.0996020 1.7461560 1.4492210 functional with IExCor= 402 diagonalized for initial guess. = 3.48D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 = 1.000000 1.000000 1.000000 1.000000 (B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A) (B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B) 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 15 7 7 7 7 1 1 1 1 1 1 1 1 -0.000033322 -0.000031903 -0.000034099 0.000033322 -0.000031903 0.000034099 -0.000027995 0.000022149 -0.000002355 -0.000027234 0.000020077 0.000081445 0.000027995 0.000022149 0.000002355 0.000027234 0.000020077 -0.000081445 0.000029348 0.000019642 -0.000012507 -0.000009267 -0.000022500 0.000013088 0.000008125 -0.000011105 -0.000008171 -0.000008902 0.000003640 -0.000063828 -0.000029348 0.000019642 0.000012507 0.000009267 -0.000022500 -0.000013088 -0.000008125 -0.000011105 0.000008171 0.000008902 0.000003640 0.000063828 0.000081445 0.000030030 8 -906.566687487 0.0000 PT426.300S 2011-05-29T21:15:13.000 1-A. -77.11497 -77.11496 -14.33010 -14.33010 -14.32900 -14.32900 -6.57635 -6.57630 -4.74016 -4.74016 -4.73811 -4.73796 -4.73418 -4.73411 -0.88770 -0.87127 -0.84773 -0.84126 -0.62945 -0.56165 -0.51272 -0.49756 -0.49215 -0.48156 -0.46070 -0.44648 -0.36385 -0.30857 -0.28171 -0.26657 -0.25239 -0.24364 -0.22420 -0.01657 -0.00895 0.01457 0.01573 0.02435 0.04268 0.04798 0.05394 0.08159 0.08418 0.08430 0.09402 0.10614 0.10787 0.11541 0.12406 0.13777 0.14181 0.15012 0.15180 0.16973 0.17838 0.18511 0.19055 0.19685 0.19962 0.20476 0.21792 0.22456 0.23367 0.25996 0.28861 0.29282 0.29941 0.31344 0.33074 0.35682 0.42121 0.44742 0.46354 0.49291 0.51985 0.53929 0.58925 0.59124 0.61858 0.63803 0.69537 0.76806 0.77311 0.82788 0.84461 0.84817 0.88300 0.89574 0.95284 0.95930 0.96060 0.96387 0.98729 1.01047 1.01116 1.01776 1.02736 1.04779 1.04960 1.06388 1.08244 1.08252 1.09398 1.11990 1.12959 1.13423 1.16835 1.25276 1.27696 1.32694 1.40755 1.54337 1.69931 1.70658 1.73408 1.74081 1.76575 1.77748 1.88554 1.92540 2.10549 2.13506 2.16804 2.18888 2.31692 2.32686 2.38855 2.40992 2.44192 2.45474 2.47057 2.49225 3.48157 3.56993 3.80613 3.85205 3.86588 3.97497 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 P P N N N N H H H H H H H H 0.476015 0.476015 -1.005754 -1.053935 -1.005754 -1.053935 0.382731 0.394078 0.402258 0.404608 0.382731 0.394078 0.402258 0.404608 0.00000 81.627 -7.188 100.277 0.000 0.000 88.698 114.462 -4.241 143.401 0.000 0.000 128.401 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 2.2317 2.2317 -48.2936 -44.4648 -55.1309 -6.7235 0.0000 0.0000 1.0028 4.8316 -5.8345 -6.7235 0.0000 0.0000 0.0000 0.0000 18.7786 0.0000 0.0000 -1.9598 0.0000 0.0000 5.8155 5.5370 -240.8593 -511.9098 -382.4876 64.0720 0.0000 53.5186 0.0000 0.0000 0.0000 -140.9584 -115.1058 -130.2060 0.0000 0.0000 15.5851 (B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B) (B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B) (B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A) (B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A) GINC-CL004 CPYE 2011-05-29T00:00:00.000 1 PAm2_bis_C2_2 0 1 P1X=1.13244698 N1P=1.72743294 N2P=1.73608661 H1BN=1.01678488 H1CN=1.0144322 H2BN=1.01852188 H2CN=1.0156729 N1PX=94.68149042 N2PX=98.75352419 H1BNP=121.69895076 H1CNP=116.2875881 H2BNP=119.86104609 H2CNP=114.77258586 N1PXX=153.78616062 N2PXX=-93.35923161 H1BNPX=46.77051731 H1CNPX=-170.59673411 H2BNPX=-49.62125879 H2CNPX=173.05563267 Version=AM64L-G03RevD.02 State=1-A HF=-906.5666875 RMSD=6.347e-09 RMSF=1.076e-05 Thermal=0. Dipole=0.,0.878026,0. PG=C02 [X(H8N4P2)] 1 1. 1 P1X 2 90. 1 1. 3 90. 2 180. 0 1 P1X 2 90. 3 180. 0 3 N1P 1 N1PX 2 N1PXX 0 3 N2P 1 N2PX 2 N2PXX 0 5 N1P 1 N1PX 4 N1PXX 0 5 N2P 1 N2PX 4 N2PXX 0 6 H1BN 3 H1BNP 1 H1BNPX 0 6 H1CN 3 H1CNP 1 H1CNPX 0 7 H2BN 3 H2BNP 1 H2BNPX 0 7 H2CN 3 H2CNP 1 H2CNPX 0 8 H1BN 5 H1BNP 1 H1BNPX 0 8 H1CN 5 H1CNP 1 H1CNPX 0 9 H2BN 5 H2BNP 1 H2BNPX 0 9 H2CN 5 H2CNP 1 H2CNPX 0 Gaussian 03 19 C2[X(H8N4P2)] RB3LYP 6-31+G(d) Freq #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31+G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117.97432199999999 AuxInfo=1/0/N:3,4,1;5,6,2/E:2*(1,2)/CRV:2*3.2/rA:14nP2P2NNNNHHHHHHHH/rB:;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:1.1324,0,0;-1.1324,0,0;1.2734,-.7605,-1.5446;1.3967,1.7129,-.1005;-1.2734,-.7605,1.5446;-1.3967,1.7129,.1005;.7265,-.4516,-2.3441;2.2044,-1.0593,-1.815;.9083,2.2608,-.8067;2.3662,2.0003,-.0057;-.7265,-.4516,2.3441;-2.2044,-1.0593,1.815;-.9083,2.2608,.8067;-2.3662,2.0003,.0057; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31+G(d) Freq 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3 2/14=103,40=1/2 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3 4/5=1,7=1/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1,46=1/3 99//99 PAm2_bis_C2_2 Z-Matrix taken from the checkpoint file: PAm2_bis_C2_2.chk Charge = 0 Multiplicity = 1 X X,1,1. P,1,P1X,2,90. X,1,1.,3,90.,2,180.,0 P,1,P1X,2,90.,3,180.,0 N,3,N1P,1,N1PX,2,N1PXX,0 N,3,N2P,1,N2PX,2,N2PXX,0 N,5,N1P,1,N1PX,4,N1PXX,0 N,5,N2P,1,N2PX,4,N2PXX,0 H,6,H1BN,3,H1BNP,1,H1BNPX,0 H,6,H1CN,3,H1CNP,1,H1CNPX,0 H,7,H2BN,3,H2BNP,1,H2BNPX,0 H,7,H2CN,3,H2CNP,1,H2CNPX,0 H,8,H1BN,5,H1BNP,1,H1BNPX,0 H,8,H1CN,5,H1CNP,1,H1CNPX,0 H,9,H2BN,5,H2BNP,1,H2BNPX,0 H,9,H2CN,5,H2CNP,1,H2CNPX,0 Variables: P1X=1.13244698 N1P=1.72743294 N2P=1.73608661 H1BN=1.01678488 H1CN=1.0144322 H2BN=1.01852188 H2CN=1.0156729 N1PX=94.68149042 N2PX=98.75352419 H1BNP=121.69895076 H1CNP=116.2875881 H2BNP=119.86104609 H2CNP=114.77258586 N1PXX=153.78616062 N2PXX=-93.35923161 H1BNPX=46.77051731 H1CNPX=-170.59673411 H2BNPX=-49.62125879 H2CNPX=173.05563267 Recover connectivity data from disk. Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00143 0.02550 0.03168 0.04371 0.09228 0.21776 0.23581 0.40947 0.42868 0.47624 0.57412 0.65135 0.71351 0.88805 0.90664 0.91755 0.92797 1.06909 1.17059 Angle between quadratic step and forces= 66.23 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000002 0.000034 0.000012 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.092892e-11 Optimization completed. -- Stationary point found. 1 0.000000 2.264894 0.000000 1.727433 2.958447 0.000000 1.736087 3.056229 2.866753 0.000000 2.958447 1.727433 4.003709 3.994201 0.000000 3.056229 1.736087 3.994201 2.800532 2.866753 0.000000 2.421513 3.025652 1.016785 3.188713 4.383770 3.894772 0.000000 2.359080 3.943446 1.014432 3.358079 4.844727 4.931713 1.683312 0.000000 2.410849 3.150621 3.131438 1.018522 4.406436 2.536912 3.123062 3.703940 0.000000 2.350169 4.030096 3.344277 1.015673 4.824139 3.775304 3.764104 3.558138 1.683769 0.000000 3.025652 2.421513 4.383770 3.894772 1.016785 3.188713 4.908275 5.124226 4.467360 4.593274 0.000000 3.943446 2.359080 4.844727 4.931713 1.014432 3.358079 5.124226 5.710884 5.252113 5.793630 1.683312 0.000000 3.150621 2.410849 4.406436 2.536912 3.131438 1.018522 4.467360 5.252113 2.429616 3.383788 3.123062 3.703940 0.000000 4.030096 2.350169 4.824139 3.775304 3.344277 1.015673 4.593274 5.793630 3.383788 4.732413 3.764104 3.558138 1.683769 0.000000 H8N4P2 C2 2 C2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117.97432199999999 AuxInfo=1/0/N:3,4,1;5,6,2/E:2*(1,2)/CRV:2*3.2/rA:14nP2P2NNNNHHHHHHHH/rB:;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:.045,1.1316,-.2854;-.045,-1.1316,-.2854;-1.4928,1.3338,-1.0459;-.045,1.3995,1.4275;1.4928,-1.3338,-1.0459;.045,-1.3995,1.4275;-2.3134,.819,-.7369;-1.726,2.2748,-1.3446;-.77,.9396,1.9754;.0883,2.3646,1.7149;2.3134,-.819,-.7369;1.726,-2.2748,-1.3446;.77,-.9396,1.9754;-.0883,-2.3646,1.7149; 3.0996020 1.7461560 1.4492210 (B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A) (B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT330.700S 2011-05-29T21:21:44.000 -77.11497 -77.11496 -14.33010 -14.33010 -14.32900 -14.32900 -6.57635 -6.57630 -4.74016 -4.74016 -4.73811 -4.73796 -4.73418 -4.73411 -0.88770 -0.87127 -0.84773 -0.84126 -0.62945 -0.56165 -0.51272 -0.49756 -0.49215 -0.48156 -0.46070 -0.44648 -0.36385 -0.30857 -0.28171 -0.26657 -0.25239 -0.24364 -0.22420 -0.01657 -0.00895 0.01457 0.01573 0.02435 0.04268 0.04798 0.05394 0.08159 0.08418 0.08430 0.09402 0.10614 0.10787 0.11541 0.12406 0.13777 0.14181 0.15012 0.15180 0.16973 0.17838 0.18511 0.19055 0.19685 0.19962 0.20476 0.21792 0.22456 0.23367 0.25996 0.28861 0.29282 0.29941 0.31344 0.33074 0.35682 0.42121 0.44742 0.46354 0.49291 0.51985 0.53929 0.58925 0.59124 0.61858 0.63803 0.69537 0.76806 0.77311 0.82788 0.84461 0.84817 0.88300 0.89574 0.95284 0.95930 0.96060 0.96387 0.98729 1.01047 1.01116 1.01776 1.02736 1.04779 1.04960 1.06388 1.08244 1.08252 1.09398 1.11990 1.12959 1.13423 1.16835 1.25276 1.27696 1.32694 1.40755 1.54337 1.69931 1.70658 1.73408 1.74081 1.76575 1.77748 1.88554 1.92540 2.10549 2.13506 2.16804 2.18888 2.31692 2.32686 2.38855 2.40992 2.44192 2.45474 2.47057 2.49225 3.48157 3.56993 3.80613 3.85205 3.86588 3.97497 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 P P N N N N H H H H H H H H 0.476015 0.476015 -1.005753 -1.053935 -1.005753 -1.053935 0.382731 0.394078 0.402258 0.404608 0.382731 0.394078 0.402258 0.404608 0.00000 81.611 -7.209 100.253 0.000 0.000 88.680 114.452 -4.259 143.356 0.000 0.000 128.367 -24.3914 -7.6832 -0.0028 -0.0025 0.0013 12.5340 14.8345 183.6222 204.5122 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 A|B|B|A|A|B|A|A|B|B|A|B|A|A|B|A|B|A|B|A|B|A|B|A|B|A|A|B|A|B|B|A|A|B|B|A 13.9055 183.6193 204.5121 208.1317 252.7682 301.7879 338.9159 368.2756 369.5460 397.9850 420.7230 430.2944 451.5815 478.9144 521.6239 618.3157 765.1949 782.6376 791.8174 793.5781 947.6684 947.9177 1000.2795 1016.3504 1608.4257 1613.9413 1630.7515 1633.0752 3492.4844 3493.6260 3511.9131 3513.6164 3610.1886 3611.3969 3627.3848 3627.7043 4.2502 2.8485 1.6484 3.0564 3.3051 1.8853 1.7026 1.7218 2.1442 1.2454 1.4782 1.2622 2.2573 1.6802 1.9025 1.3539 3.6464 4.4215 4.9658 5.4218 1.1277 1.1210 1.2577 1.2795 1.1038 1.0956 1.1000 1.0971 1.0489 1.0486 1.0484 1.0484 1.0956 1.0962 1.0970 1.0969 0.0005 0.0566 0.0406 0.0780 0.1244 0.1012 0.1152 0.1376 0.1725 0.1162 0.1542 0.1377 0.2712 0.2271 0.3050 0.3050 1.2579 1.5957 1.8344 2.0118 0.5967 0.5935 0.7415 0.7787 1.6824 1.6814 1.7236 1.7240 7.5381 7.5406 7.6186 7.6256 8.4130 8.4238 8.5045 8.5050 3.5932 9.1400 29.0101 0.0043 0.1720 1.2180 61.6201 6.2230 8.0321 52.4204 330.9772 165.1935 112.5037 0.0000 165.5994 89.4962 58.1633 1.3602 165.7173 174.6811 2.3546 1.6167 43.8723 6.7584 31.3297 39.7056 1.8359 92.2498 2.5439 0.9159 2.5102 0.3662 1.8142 45.0507 37.8215 8.0998 0.03 0.00 0.07 -0.03 0.00 0.07 0.16 0.02 -0.18 -0.22 0.00 0.06 -0.16 -0.02 -0.18 0.22 0.00 0.06 0.10 0.04 -0.32 0.23 0.01 -0.26 -0.23 -0.06 -0.01 -0.30 0.01 0.08 -0.10 -0.04 -0.32 -0.23 -0.01 -0.26 0.23 0.06 -0.01 0.30 -0.01 0.08 0.03 0.08 0.05 0.03 0.08 -0.05 -0.01 -0.19 0.04 -0.04 0.07 0.06 -0.01 -0.19 -0.04 -0.04 0.07 -0.06 0.14 -0.49 -0.06 -0.28 -0.21 0.20 -0.06 0.05 0.02 -0.08 0.07 0.06 0.14 -0.49 0.06 -0.28 -0.21 -0.20 -0.06 0.05 -0.02 -0.08 0.07 -0.06 0.00 0.07 -0.04 0.00 0.07 0.04 -0.02 -0.03 -0.05 0.03 -0.08 -0.03 -0.02 -0.03 0.05 0.03 -0.08 0.03 -0.01 -0.01 0.00 -0.04 -0.05 -0.12 0.33 -0.49 0.02 -0.32 -0.06 0.09 -0.01 -0.01 0.00 -0.04 -0.05 0.12 0.33 -0.49 -0.02 -0.32 -0.06 -0.09 -0.05 0.02 -0.03 0.05 -0.02 -0.03 -0.06 0.20 0.05 -0.09 -0.12 0.00 0.06 -0.20 0.05 0.09 0.12 0.00 -0.13 0.38 0.16 0.09 0.23 0.04 -0.07 -0.27 -0.09 -0.27 -0.12 0.06 0.13 -0.38 0.16 -0.09 -0.23 0.04 0.07 0.27 -0.09 0.27 0.12 0.06 -0.02 0.04 0.00 0.02 -0.04 0.00 -0.03 0.08 0.04 -0.07 0.26 -0.04 0.03 -0.08 0.04 0.07 -0.26 -0.04 -0.09 0.27 0.20 0.09 0.07 -0.10 -0.10 0.39 0.02 0.01 0.28 -0.17 0.09 -0.27 0.20 -0.09 -0.07 -0.10 0.10 -0.39 0.02 -0.01 -0.28 -0.17 0.06 -0.02 -0.03 0.06 -0.02 0.03 -0.01 0.00 0.10 -0.10 0.03 -0.05 -0.01 0.00 -0.10 -0.10 0.03 0.05 0.01 0.17 0.42 0.02 0.03 0.16 -0.07 -0.14 -0.15 -0.42 0.08 -0.08 0.01 0.17 -0.42 0.02 0.03 -0.16 -0.07 -0.14 0.15 -0.42 0.08 0.08 0.07 0.01 -0.02 -0.07 -0.01 -0.02 0.02 -0.01 0.05 -0.09 0.01 -0.04 -0.02 0.01 0.05 0.09 -0.01 -0.04 0.15 -0.20 0.11 -0.21 0.10 0.56 -0.15 0.02 -0.11 -0.02 -0.02 0.02 -0.15 0.20 0.11 0.21 -0.10 0.56 0.15 -0.02 -0.11 0.02 0.02 0.02 0.05 -0.06 -0.02 -0.05 0.06 -0.02 0.01 -0.08 0.06 -0.02 -0.01 -0.02 -0.01 0.08 0.06 0.02 0.01 -0.02 -0.05 0.25 0.43 0.17 -0.14 -0.27 -0.01 -0.11 -0.09 -0.28 0.04 -0.08 0.05 -0.25 0.43 -0.17 0.14 -0.27 0.01 0.11 -0.09 0.28 -0.04 -0.08 -0.03 -0.04 0.09 -0.03 -0.04 -0.09 0.02 -0.04 -0.05 0.02 0.12 0.04 0.02 -0.04 0.05 0.02 0.12 -0.04 -0.08 0.28 0.24 0.19 -0.02 -0.12 0.35 -0.16 0.25 -0.20 0.17 -0.04 -0.08 0.28 -0.24 0.19 -0.02 0.12 0.35 -0.16 -0.25 -0.20 0.17 0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.09 -0.01 0.00 -0.02 -0.01 0.00 0.09 -0.01 0.00 0.02 0.06 0.02 0.15 -0.13 0.20 0.59 0.10 -0.06 0.08 0.17 -0.06 0.08 0.06 0.02 -0.15 -0.13 0.20 -0.59 0.10 -0.06 -0.08 0.17 -0.06 -0.08 0.02 0.05 -0.02 -0.02 -0.05 -0.02 0.02 0.02 0.08 0.03 0.02 0.01 -0.02 -0.02 0.08 -0.03 -0.02 0.01 0.05 -0.26 -0.31 -0.07 -0.12 -0.26 0.03 -0.13 -0.11 -0.43 0.11 -0.07 -0.05 0.26 -0.31 0.07 0.12 -0.26 -0.03 0.13 -0.11 0.43 -0.11 -0.07 0.01 0.04 0.00 0.01 0.04 0.00 0.00 -0.06 -0.01 -0.04 -0.03 -0.02 0.00 -0.06 0.01 -0.04 -0.03 0.02 -0.04 0.25 0.41 0.10 -0.09 -0.21 -0.06 0.06 0.01 0.38 -0.15 0.16 -0.04 0.25 -0.41 0.10 -0.09 0.21 -0.06 0.06 -0.01 0.38 -0.15 -0.16 0.02 0.10 0.00 -0.02 -0.10 0.00 -0.02 -0.05 -0.11 0.06 0.03 0.06 0.02 0.05 -0.11 -0.06 -0.03 0.06 0.01 0.20 0.41 -0.06 0.05 0.19 0.22 -0.25 0.05 -0.29 0.06 0.11 -0.01 -0.20 0.41 0.06 -0.05 0.19 -0.22 0.25 0.05 0.29 -0.06 0.11 0.02 0.09 0.00 -0.02 -0.09 0.00 0.01 -0.03 0.04 -0.05 -0.03 -0.03 -0.01 0.03 0.04 0.05 0.03 -0.03 0.01 0.03 0.13 0.01 -0.16 -0.37 -0.08 0.03 -0.02 0.45 -0.19 0.24 -0.01 -0.03 0.13 -0.01 0.16 -0.37 0.08 -0.03 -0.02 -0.45 0.19 0.24 0.00 0.02 -0.02 0.00 0.02 0.02 -0.03 -0.03 -0.08 0.09 -0.04 0.12 -0.03 -0.03 0.08 0.09 -0.04 -0.12 -0.04 0.17 0.26 -0.01 0.03 0.07 -0.35 0.25 -0.20 -0.31 0.11 -0.16 -0.04 0.17 -0.26 -0.01 0.03 -0.07 -0.35 0.25 0.20 -0.31 0.11 0.16 -0.01 -0.02 0.01 0.01 0.02 0.01 0.03 0.01 0.03 -0.04 0.05 -0.08 -0.03 -0.01 0.03 0.04 -0.05 -0.08 0.02 -0.04 -0.08 0.04 0.01 0.03 0.48 -0.40 0.22 0.06 -0.05 0.18 -0.02 0.04 -0.08 -0.04 -0.01 0.03 -0.48 0.40 0.22 -0.06 0.05 0.18 -0.02 0.03 0.13 -0.02 0.03 -0.13 0.01 -0.01 -0.02 0.06 -0.07 -0.22 0.01 -0.01 0.02 0.06 -0.07 0.22 -0.03 0.03 -0.02 0.03 0.03 0.09 -0.16 0.12 -0.36 -0.13 0.03 -0.47 -0.03 0.03 0.02 0.03 0.03 -0.09 -0.16 0.12 0.36 -0.13 0.03 0.47 0.13 -0.06 -0.01 -0.13 0.06 -0.01 -0.24 0.06 -0.07 -0.04 0.05 0.10 0.24 -0.06 -0.07 0.04 -0.05 0.10 -0.24 -0.05 -0.24 -0.28 -0.01 -0.26 0.10 -0.10 0.15 0.11 -0.03 0.28 0.24 0.05 -0.24 0.28 0.01 -0.26 -0.10 0.10 0.15 -0.11 0.03 0.28 0.15 -0.03 0.07 0.15 -0.03 -0.07 -0.27 0.07 -0.10 -0.01 0.02 0.00 -0.27 0.07 0.10 -0.01 0.02 0.00 -0.24 -0.03 -0.18 -0.35 -0.04 -0.36 -0.02 -0.05 -0.07 0.10 -0.04 0.13 -0.24 -0.03 0.18 -0.35 -0.04 0.36 -0.02 -0.05 0.07 0.10 -0.04 -0.13 0.04 0.03 0.17 -0.04 -0.03 0.17 -0.11 0.01 -0.06 0.06 -0.07 -0.26 0.11 -0.01 -0.06 -0.06 0.07 -0.26 -0.14 0.04 -0.07 -0.12 0.02 -0.06 -0.08 0.02 -0.37 -0.15 0.00 -0.41 0.14 -0.04 -0.07 0.12 -0.02 -0.06 0.08 -0.02 -0.37 0.15 0.00 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 -0.02 -0.02 -0.04 0.00 0.02 0.05 0.02 -0.02 -0.04 0.00 0.25 -0.15 0.26 -0.33 -0.09 -0.16 0.10 0.11 0.28 0.01 0.06 -0.31 0.25 -0.15 -0.26 -0.33 -0.09 0.16 0.10 0.11 -0.28 0.01 0.06 0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 -0.02 -0.02 -0.04 0.00 -0.01 -0.05 -0.02 0.02 0.04 0.00 0.22 -0.14 0.23 -0.30 -0.08 -0.16 0.14 0.10 0.33 0.01 0.06 -0.33 -0.22 0.14 0.23 0.30 0.08 -0.16 -0.14 -0.10 0.33 -0.01 -0.06 -0.33 0.03 0.02 -0.01 0.03 0.02 0.01 -0.03 -0.04 0.02 -0.04 -0.04 0.01 -0.03 -0.04 -0.02 -0.04 -0.04 -0.01 -0.21 0.12 -0.20 0.27 0.07 0.12 0.11 0.14 0.36 0.03 0.06 -0.37 -0.21 0.12 0.20 0.27 0.07 -0.12 0.11 0.14 -0.36 0.03 0.06 0.37 0.03 0.03 -0.01 -0.03 -0.03 -0.01 -0.02 -0.05 0.03 -0.03 -0.04 0.01 0.02 0.05 0.03 0.03 0.04 0.01 -0.23 0.14 -0.23 0.30 0.07 0.13 0.12 0.11 0.33 0.02 0.06 -0.34 0.23 -0.14 -0.23 -0.30 -0.07 0.13 -0.12 -0.11 0.33 -0.02 -0.06 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.02 -0.05 -0.01 0.00 0.00 0.02 -0.02 0.05 0.02 -0.04 0.02 0.05 0.01 0.00 0.01 0.39 0.30 -0.31 -0.09 0.39 0.02 -0.04 -0.02 0.05 0.01 0.00 0.01 0.39 -0.30 -0.31 -0.09 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.02 -0.05 0.01 0.00 0.00 -0.02 0.02 -0.05 0.06 -0.08 0.03 0.11 0.03 -0.01 0.00 0.39 0.29 -0.29 -0.09 0.38 -0.06 0.08 0.03 -0.11 -0.03 -0.01 0.00 -0.39 0.29 0.29 0.09 0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.01 0.01 0.00 0.00 -0.01 -0.06 0.01 0.01 0.00 0.00 -0.01 -0.27 0.36 -0.16 -0.48 -0.12 0.04 0.00 0.09 0.06 -0.06 -0.02 0.09 0.27 -0.36 -0.16 0.48 0.12 0.04 0.00 -0.09 0.06 0.06 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.01 0.00 0.00 0.00 0.05 -0.02 -0.01 0.00 0.00 0.00 -0.28 0.37 -0.17 -0.48 -0.12 0.04 0.00 0.04 0.04 -0.03 -0.01 0.03 -0.28 0.37 0.17 -0.48 -0.12 -0.04 0.00 0.04 -0.04 -0.03 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.03 0.00 0.00 0.00 -0.02 0.01 -0.03 -0.02 -0.01 0.01 0.00 0.02 -0.01 -0.42 -0.28 0.31 0.07 0.36 0.10 0.02 0.01 0.01 0.00 -0.02 -0.01 0.42 0.28 0.31 -0.07 -0.36 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.03 0.00 0.00 0.00 -0.02 0.01 -0.03 0.01 0.01 0.00 0.00 -0.01 0.00 0.41 0.28 -0.31 -0.07 -0.37 -0.10 0.01 0.01 0.00 0.00 -0.01 0.00 0.41 0.28 0.31 -0.07 -0.37 0.10 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.46 0.31 -0.18 0.08 -0.37 0.13 -0.01 -0.01 0.00 0.00 0.01 0.00 0.46 0.31 0.18 0.08 -0.37 -0.13 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.46 0.31 -0.18 0.08 -0.37 0.13 -0.02 -0.01 0.01 0.00 0.02 0.01 -0.46 -0.31 -0.18 -0.08 0.37 0.13 0.02 0.01 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 0.03 0.05 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.27 0.16 -0.21 0.08 0.56 0.17 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.27 -0.16 -0.21 -0.08 -0.56 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.05 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.27 -0.17 0.21 -0.08 -0.56 -0.17 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.27 -0.17 -0.21 -0.08 -0.56 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 -0.02 0.00 0.00 0.00 0.01 0.05 0.02 0.00 0.00 0.00 -0.31 -0.19 0.12 0.13 -0.54 0.18 0.01 0.01 -0.01 0.00 0.02 0.00 -0.31 -0.19 -0.12 0.13 -0.54 -0.18 0.01 0.01 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.02 0.00 0.00 0.00 0.01 0.05 0.02 0.00 0.00 0.00 0.32 0.20 -0.12 -0.13 0.54 -0.18 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.32 -0.20 -0.12 0.13 -0.54 -0.18 0.01 0.00 0.01 0.00 0.01 0.00 15 15 7 7 7 7 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 15 7 7 7 7 1 1 1 1 1 1 1 1 30.97376 30.97376 14.00307 14.00307 14.00307 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 126.02242 582.24933 1033.55093 1245.31811 -0.39331 0.0 0.91941 0.91941 0.0 0.39331 0.0 1.0 0.0 asymmetric 2 0.14876 0.08380 0.06955 3.09960 1.74616 1.44922 284596.7 20.01 264.19 294.25 299.45 363.68 434.20 487.62 529.87 531.69 572.61 605.33 619.10 649.72 689.05 750.50 889.62 1100.94 1126.04 1139.25 1141.78 1363.48 1363.84 1439.18 1462.30 2314.16 2322.10 2346.28 2349.63 5024.90 5026.54 5052.85 5055.30 5194.25 5195.99 5218.99 5219.45 0.108397 0.118038 0.118982 0.074313 -906.458290 -906.448650 -906.447706 -906.492374 74.070 35.247 94.013 0.000 0.000 0.000 0.889 2.981 40.407 0.889 2.981 26.730 72.292 29.285 26.876 1 0.593 1.986 7.356 2 0.631 1.862 2.291 3 0.640 1.833 2.092 4 0.641 1.828 2.060 5 0.664 1.758 1.711 6 0.694 1.670 1.407 7 0.719 1.598 1.217 8 0.741 1.537 1.087 9 0.742 1.535 1.082 10 0.764 1.474 0.970 11 0.783 1.425 0.890 12 0.791 1.404 0.858 13 0.810 1.357 0.791 14 0.835 1.297 0.713 15 0.877 1.202 0.606 16 0.978 0.993 0.419 0.658307e-34 -34.181572 -78.705977 0.475943e+16 15.677555 36.098905 0.764055e-47 -47.116876 -108.490615 1 0.148995e+02 1.173173 2.701331 2 0.109247e+01 0.038408 0.088437 3 0.973282e+00 -0.011761 -0.027081 4 0.954993e+00 -0.020000 -0.046051 5 0.771120e+00 -0.112878 -0.259911 6 0.629532e+00 -0.200983 -0.462779 7 0.548254e+00 -0.261018 -0.601016 8 0.494936e+00 -0.305451 -0.703326 9 0.492809e+00 -0.307322 -0.707634 10 0.448507e+00 -0.348231 -0.801832 11 0.417121e+00 -0.379738 -0.874379 12 0.404836e+00 -0.392721 -0.904273 13 0.379260e+00 -0.421062 -0.969532 14 0.349545e+00 -0.456497 -1.051122 15 0.308984e+00 -0.510064 -1.174466 16 0.236935e+00 -0.625371 -1.439970 0.552397e+03 2.742251 6.314267 1 0.154079e+02 1.187744 2.734882 2 0.170145e+01 0.230819 0.531480 3 0.159420e+01 0.202543 0.466373 4 0.157797e+01 0.198098 0.456137 5 0.141904e+01 0.151993 0.349977 6 0.130393e+01 0.115256 0.265386 7 0.124201e+01 0.094126 0.216733 8 0.120354e+01 0.080459 0.185263 9 0.120204e+01 0.079919 0.184020 10 0.117168e+01 0.068810 0.158441 11 0.115114e+01 0.061130 0.140757 12 0.114334e+01 0.058177 0.133958 13 0.112757e+01 0.052142 0.120061 14 0.111007e+01 0.045349 0.104420 15 0.108777e+01 0.036536 0.084128 16 0.105330e+01 0.022551 0.051926 0.100000e+01 0.000000 0.000000 0.556067e+08 7.745127 17.833814 0.154945e+06 5.190177 11.950824 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 2.2317 2.2317 -48.2936 -44.4648 -55.1309 -6.7235 0.0000 0.0000 1.0028 4.8316 -5.8345 -6.7235 0.0000 0.0000 0.0000 0.0000 18.7786 0.0000 0.0000 -1.9598 0.0000 0.0000 5.8155 5.5370 -240.8593 -511.9099 -382.4876 64.0721 0.0000 53.5186 0.0000 0.0000 0.0000 -140.9585 -115.1058 -130.2060 0.0000 0.0000 15.5851 (B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B) (B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A) GINC-CL004 CPYE 2011-05-29T00:00:00.000 1 PAm2_bis_C2_2 0 1 P1X=1.13244698 N1P=1.72743294 N2P=1.73608661 H1BN=1.01678488 H1CN=1.0144322 H2BN=1.01852188 H2CN=1.0156729 N1PX=94.68149042 N2PX=98.75352419 H1BNP=121.69895076 H1CNP=116.2875881 H2BNP=119.86104609 H2CNP=114.77258586 N1PXX=153.78616062 N2PXX=-93.35923161 H1BNPX=46.77051731 H1CNPX=-170.59673411 H2BNPX=-49.62125879 H2CNPX=173.05563267 Version=AM64L-G03RevD.02 State=1-A HF=-906.5666875 RMSD=2.665e-09 RMSF=1.076e-05 ZeroPoint=0.1083972 Thermal=0.1180376 Dipole=0.,0.878026,0. DipoleDeriv=0.3567051,0.0926815,-0.0553185,0.1049167,1.2404235,0.2830053,-0.3021223,0.2993283,0.9665626,0.3567051,-0.0926815,-0.0553185,-0.1049167,1.2404235,-0.2830053,-0.3021223,-0.2993283,0.9665626,-0.4511251,-0.1261723,0.0483134,-0.0151158,-0.8824606,-0.2223284,0.208776,-0.4311906,-0.9211022,-0.5629236,-0.0274053,0.1405969,-0.2770529,-1.1336327,-0.2314345,0.0974955,-0.0596214,-0.6088425,-0.4511251,0.1261723,0.0483133,0.0151158,-0.8824606,0.2223284,0.208776,0.4311906,-0.9211022,-0.5629235,0.0274054,0.1405969,0.2770529,-1.1336327,0.2314345,0.0974955,0.0596214,-0.6088425,0.2213217,0.0957189,-0.0423846,0.0905745,0.2288265,0.0415811,-0.0202498,-0.033751,0.0194687,0.1041217,0.0457821,0.0271734,-0.0248511,0.3098549,0.0180667,0.0346026,-0.0508381,0.1176888,0.2458394,-0.018309,-0.1081294,-0.0405187,0.0702126,0.0580379,-0.1040593,0.1062455,0.173111,0.0860609,-0.0377479,-0.0102512,-0.0096407,0.1667759,0.0391564,0.0855573,0.1007694,0.2531136,0.2213217,-0.0957189,-0.0423846,-0.0905745,0.2288265,-0.0415811,-0.0202498,0.033751,0.0194688,0.1041217,-0.045782,0.0271734,0.0248511,0.309855,-0.0180667,0.0346026,0.0508381,0.1176888,0.2458394,0.018309,-0.1081294,0.0405187,0.0702126,-0.0580379,-0.1040593,-0.1062455,0.173111,0.0860608,0.0377479,-0.0102512,0.0096407,0.1667759,-0.0391564,0.0855573,-0.1007694,0.2531136 Polar=99.6512338,0.0000003,88.679776,-7.9260498,0.0000001,82.2125673 PG=C02 [X(H8N4P2)] NImag=0 1 1. 1 P1X 2 90. 1 1. 3 90. 2 180. 0 1 P1X 2 90. 3 180. 0 3 N1P 1 N1PX 2 N1PXX 0 3 N2P 1 N2PX 2 N2PXX 0 5 N1P 1 N1PX 4 N1PXX 0 5 N2P 1 N2PX 4 N2PXX 0 6 H1BN 3 H1BNP 1 H1BNPX 0 6 H1CN 3 H1CNP 1 H1CNPX 0 7 H2BN 3 H2BNP 1 H2BNPX 0 7 H2CN 3 H2CNP 1 H2CNPX 0 8 H1BN 5 H1BNP 1 H1BNPX 0 8 H1CN 5 H1CNP 1 H1CNPX 0 9 H2BN 5 H2BNP 1 H2BNPX 0 9 H2CN 5 H2CNP 1 H2CNPX 0