12-Jan-2012 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 454.27392199999963 AuxInfo=1/0/N:29,30,25,33,26,34,21,37,22,38,7,8,19,20,3,4,1;51,52,47,55,48,56,43,59,44,60,13,14,41,42,5,6,2/E:2*(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.2/rA:62nP2P2NNNNCCHHHHCCHHHHC3C3C3C3HHC3C3HHC3C3HHC3C3HHC3C3HHC3C3C3C3HHC3C3HHC3C3HHC3C3HHC3C3HH/rB:;s1;s1;s2;s2;s3;s4s7;s7;s7;s8;s8;s5;s6s13;s13;s13;s14;s14;s3;s4;s19;s20;s21;s22;s21;s22;s25;s26;s25;s26;s29;s30;s29;s30;s33;s34;s19s33;s20s34;s37;s38;s5;s6;s41;s42;s43;s44;s43;s44;s47;s48;s47;s48;s51;s52;s51;s52;s55;s56;s41s55;s42s56;s59;s60;/rC:-.9087,.4174,.4497;.9087,-.4174,.4497;-1.0597,.8623,-1.2321;-.4387,2.052,.8434;1.0597,-.8623,-1.2321;.4387,-2.052,.8434;-.4342,2.1475,-1.582;.1946,2.7298,-.2902;.3357,2.0178,-2.3297;-1.1953,2.8158,-1.9667;.006,3.7923,-.2366;1.2672,2.5653,-.294;.4342,-2.1475,-1.582;-.1946,-2.7298,-.2902;-.3357,-2.0178,-2.3297;1.1953,-2.8158,-1.9667;-.006,-3.7923,-.2366;-1.2672,-2.5653,-.294;-1.7741,.1413,-2.1829;-.4342,2.599,2.128;-2.644,-.8894,-1.8084;.3395,3.7157,2.4399;-2.7854,-1.112,-.7708;.9676,4.1604,1.6978;-3.3512,-1.6018,-2.755;.3217,4.2553,3.714;-4.0147,-2.3802,-2.4319;.9268,5.116,3.9221;-3.2262,-1.3137,-4.1032;-.4505,3.6955,4.7119;-3.7804,-1.8662,-4.8344;-.4578,4.1137,5.6979;-2.3765,-.2923,-4.4832;-1.2135,2.5785,4.4129;-2.2634,-.0473,-5.5213;-1.8217,2.1255,5.171;-1.658,.4256,-3.5452;-1.2108,2.0374,3.1454;-.9971,1.1964,-3.8773;-1.8199,1.1825,2.9356;1.7741,-.1413,-2.1829;.4342,-2.599,2.128;2.644,.8894,-1.8084;-.3395,-3.7157,2.4399;2.7854,1.112,-.7708;-.9676,-4.1604,1.6978;3.3512,1.6018,-2.755;-.3217,-4.2553,3.714;4.0147,2.3802,-2.4319;-.9268,-5.116,3.9221;3.2262,1.3137,-4.1032;.4505,-3.6955,4.7119;3.7804,1.8662,-4.8344;.4578,-4.1137,5.6979;2.3765,.2923,-4.4832;1.2135,-2.5785,4.4129;2.2634,.0473,-5.5213;1.8217,-2.1255,5.171;1.658,-.4256,-3.5452;1.2108,-2.0374,3.1454;.9971,-1.1964,-3.8773;1.8199,-1.1825,2.9356; /usr/local/gaussian/g03.D02/g03/g03 /usr/local/gaussian/g03.D02/g03/l1.exe /nqs/cpye/Gau-14233.inp -scrdir=/nqs/cpye/ mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PEtAm2Ph2_bis_C2_2_PPrigidscan.chk #N uhf/3-21g Scan SCF=XQC guess=(mix,always) 1/38=1,60=1/1,8 2/17=6,18=5,29=3,40=1/2 3/5=5,11=2,16=1,25=1,30=1/1,2,3 4/7=2,9=2,13=1/1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,18=1,28=1/1 1/60=1/8(1) 99/9=1/99 2/29=3/2 3/5=5,11=2,16=1,25=1,30=1/1,2,3 4/7=2,9=2,13=1/1 5/5=2,8=3,13=1,38=5/2,8 1/60=1/8(-4) 99/9=1/99 PEtAm2Ph2_bis_C2_2_PPrigidscan 0 1 Scan the potential surface. Variable Value No. Steps Step-Size -------- ----------- --------- --------- 1 1.000000 10 0.1000 A total of 11 points will be computed. Stoichiometry C28H28N4P2 Framework group C2[X(C28H28N4P2)] Deg. of freedom 91 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 0.1418547 0.0988740 0.0817639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 454.27392199999963 AuxInfo=1/0/N:29,30,25,33,26,34,21,37,22,38,7,8,19,20,3,4,1;51,52,47,55,48,56,43,59,44,60,13,14,41,42,5,6,2/E:2*(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.2/rA:62nP2P2NNNNCCHHHHCCHHHHC3C3C3C3HHC3C3HHC3C3HHC3C3HHC3C3HHC3C3C3C3HHC3C3HHC3C3HHC3C3HHC3C3HH/rB:;s1;s1;s2;s2;s3;s4s7;s7;s7;s8;s8;s5;s6s13;s13;s13;s14;s14;s3;s4;s19;s20;s21;s22;s21;s22;s25;s26;s25;s26;s29;s30;s29;s30;s33;s34;s19s33;s20s34;s37;s38;s5;s6;s41;s42;s43;s44;s43;s44;s47;s48;s47;s48;s51;s52;s51;s52;s55;s56;s41s55;s42s56;s59;s60;/rC:-1.5938,1.2082,.4497;1.5938,-1.2082,.4497;-1.6451,1.6752,-1.2321;-.7815,2.7024,.8434;1.6451,-1.6752,-1.2321;.7815,-2.7024,.8434;-.7564,2.7946,-1.582;-.0166,3.2272,-.2902;-.0328,2.5015,-2.3297;-1.3549,3.6117,-1.9667;.0291,4.3053,-.2366;.9951,2.8346,-.294;.7564,-2.7946,-1.582;.0166,-3.2272,-.2902;.0328,-2.5015,-2.3297;1.3549,-3.6117,-1.9667;-.0291,-4.3053,-.2366;-.9951,-2.8346,-.294;-2.4985,1.1257,-2.1829;-.6587,3.2355,2.128;-3.5707,.3076,-1.8084;.3382,4.1584,2.4399;-3.7569,.1208,-.7708;1.0475,4.4568,1.6978;-4.4152,-.2351,-2.755;.4375,4.6891,3.714;-5.2314,-.8515,-2.4319;1.2144,5.3986,3.9221;-4.2308,.0192,-4.1032;-.4375,4.3096,4.7119;-4.8914,-.4004,-4.8344;-.3542,4.7195,5.6979;-3.1804,.8326,-4.4832;-1.4241,3.384,4.4129;-3.017,1.0475,-5.5213;-2.1158,3.0733,5.171;-2.3236,1.3782,-3.5452;-1.5385,2.8552,3.1454;-1.5117,1.9878,-3.8773;-2.318,2.1522,2.9356;2.4985,-1.1257,-2.1829;.6587,-3.2355,2.128;3.5707,-.3076,-1.8084;-.3382,-4.1584,2.4399;3.7569,-.1208,-.7708;-1.0475,-4.4568,1.6978;4.4152,.2351,-2.755;-.4375,-4.6891,3.714;5.2314,.8515,-2.4319;-1.2144,-5.3986,3.9221;4.2308,-.0192,-4.1032;.4375,-4.3096,4.7119;4.8914,.4004,-4.8344;.3542,-4.7195,5.6979;3.1804,-.8326,-4.4832;1.4241,-3.384,4.4129;3.017,-1.0475,-5.5213;2.1158,-3.0733,5.171;2.3236,-1.3782,-3.5452;1.5385,-2.8552,3.1454;1.5117,-1.9878,-3.8773;2.318,-2.1522,2.9356; 0.0902932 0.0878211 0.0667424 functional with IExCor= 205 diagonalized for initial guess. = 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 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 (B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(A) (A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B) 27 -1965.18233443 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 P P N N N N C C H H H H C C H H H H C C C C H H C C H H C C H H C C H H C C H H C C C C H H C C H H C C H H C C H H C C H H 31 31 14 14 14 14 13 13 1 1 1 1 13 13 1 1 1 1 13 13 13 13 1 1 13 13 1 1 13 13 1 1 13 13 1 1 13 13 1 1 13 13 13 13 1 1 13 13 1 1 13 13 1 1 13 13 1 1 13 13 1 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00009 0.00002 0.00001 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Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 P P N N N N C C H H H H C C H H H H C C C C H H C C H H C C H H C C H H C C H H C C C C H H C C H H C C H H C C H H C C H H 0.956330 0.956330 -1.149289 -1.140741 -1.149289 -1.140741 -0.156539 -0.205304 0.257045 0.231722 0.242842 0.231122 -0.156539 -0.205304 0.257045 0.231722 0.242842 0.231122 0.438026 0.425706 -0.313302 -0.281158 0.260581 0.234796 -0.218470 -0.214640 0.240467 0.238070 -0.273159 -0.268971 0.235044 0.233737 -0.220875 -0.214429 0.240288 0.242411 -0.278850 -0.290028 0.252366 0.265202 0.438026 0.425706 -0.313302 -0.281158 0.260581 0.234796 -0.218470 -0.214640 0.240467 0.238070 -0.273159 -0.268971 0.235044 0.233737 -0.220875 -0.214429 0.240288 0.242411 -0.278850 -0.290028 0.252366 0.265202 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 P P N N N N C C H H H H C C H H H H C C C C H H C C H H C C H H C C H H C C H H C C C C H H C C H H C C H H C C H H C C H H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000003 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000001 0.000000 0.000001 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000003 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000001 0.000000 0.00000 0.736 0.627 0.2554 -0.6446 0.7643 -0.0188 -0.207 -0.1508 0.9666 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 P 31 0.736 0.627 -0.2554 -0.6446 0.7643 0.0188 0.207 0.1508 0.9666 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2 P 31 -0.1708 -0.1326 0.9763 0.6128 0.7617 0.2106 0.7716 -0.6343 0.0489 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 N 14 -0.4947 0.0868 0.8647 0.8132 -0.3048 0.4958 0.3066 0.9485 0.0802 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 N 14 0.1708 0.1326 0.9763 0.6128 0.7617 -0.2106 0.7716 -0.6343 -0.0489 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5 N 14 0.4947 -0.0868 0.8647 0.8132 -0.3048 -0.4958 0.3066 0.9485 -0.0802 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6 N 14 0.357 0.9154 -0.1863 0.7818 -0.1836 0.5959 -0.5113 0.3583 0.7811 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7 C 13 -0.1428 0.8992 0.4137 0.8101 -0.1339 0.5708 -0.5686 -0.4166 0.7093 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8 C 13 0.3006 0.7804 0.5482 -0.5805 0.6058 -0.5441 0.7567 0.1547 -0.6352 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9 H 1 0.3601 0.6845 0.6339 0.8823 -0.029 -0.4698 -0.3032 0.7284 -0.6144 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10 H 1 -0.1895 0.9783 0.084 0.6616 0.064 0.7471 0.7255 0.1972 -0.6594 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 11 H 1 0.7557 -0.6519 0.0631 0.5027 0.6391 0.5822 -0.4198 -0.4082 0.8106 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12 H 1 0.357 0.9154 0.1863 0.7818 -0.1836 -0.5959 0.5113 -0.3583 0.7811 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 13 C 13 -0.1428 0.8992 -0.4137 0.8101 -0.1339 -0.5708 0.5686 0.4166 0.7093 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 14 C 13 0.3006 0.7804 -0.5482 -0.5805 0.6058 0.5441 0.7567 0.1547 0.6352 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 15 H 1 0.3601 0.6845 -0.6339 0.8823 -0.029 0.4698 -0.3032 0.7284 0.6144 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 16 H 1 -0.1895 0.9783 -0.084 -0.6616 -0.064 0.7471 0.7255 0.1972 0.6594 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 17 H 1 0.7557 -0.6519 -0.0631 0.5027 0.6391 -0.5822 0.4198 0.4082 0.8106 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 18 H 1 0.2902 0.1678 0.9421 0.5514 0.7753 -0.3079 0.7821 -0.6089 -0.1325 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 19 C 13 0.7052 0.6478 -0.288 0.0914 0.3198 0.9431 0.703 -0.6914 0.1664 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 20 C 13 0.7634 -0.6459 -0.0054 0.6244 0.7358 0.2621 -0.1653 -0.2035 0.965 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 21 C 13 0.8098 -0.4917 0.32 -0.4704 -0.2184 0.855 0.3505 0.8429 0.4081 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 22 C 13 0.7674 -0.6402 -0.0363 0.6409 0.7639 0.0756 -0.0207 -0.0813 0.9965 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 23 H 1 -0.6502 -0.138 0.7471 0.6391 -0.6311 0.4397 0.4108 0.7634 0.4986 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 24 H 1 0.2496 0.1538 0.956 0.6273 0.7265 -0.2807 0.7377 -0.6698 -0.0849 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 25 C 13 0.6194 0.7781 -0.1046 -0.133 0.2353 0.9628 0.7737 -0.5825 0.2492 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 26 C 13 0.2586 0.1732 0.9503 0.7428 -0.6646 -0.0809 0.6176 0.7268 -0.3005 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 27 H 1 -0.378 -0.1046 0.9199 0.8419 -0.4522 0.2946 0.3851 0.8858 0.259 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 28 H 1 0.7567 -0.6503 -0.0666 0.2759 0.2254 0.9344 0.5927 0.7255 -0.3499 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 29 C 13 0.7447 -0.6153 0.2586 -0.0208 0.3659 0.9304 0.6671 0.6983 -0.2597 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 30 C 13 0.6284 0.6214 0.468 0.7315 -0.6767 -0.0836 -0.2647 -0.3948 0.8798 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 31 H 1 -0.0013 0.3817 0.9243 0.7547 -0.606 0.2514 0.6561 0.6979 -0.2873 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 32 H 1 -0.0321 -0.1532 0.9877 0.6896 0.7119 0.1328 0.7235 -0.6854 -0.0828 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 33 C 13 0.3674 0.8199 0.4391 -0.5027 -0.2221 0.8354 0.7825 -0.5276 0.3306 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 34 C 13 0.0677 -0.0765 0.9948 0.6849 0.7286 0.0095 0.7255 -0.6807 -0.1017 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 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