Gaussian 03 30-Jan-2012 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 UHF STO-3G Scan #N uhf/sto-3g FOpt=(CalcFC,z-matrix) SCF=(XQC,NoDIIS) guess=(mix,always) 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:-1.4876,1.0134,.6372;1.4876,-1.0134,.6372;-2.5849,-.3191,.4487;-1.6568,1.4133,-1.0454;2.5849,.3191,.4487;1.6568,-1.4133,-1.0454;-2.8851,-.6684,-.9514;-2.6755,.6292,-1.7683;-2.2249,-1.4581,-1.3244;-3.9142,-1.0159,-1.0543;-3.6198,1.1772,-1.8507;-2.3403,.3878,-2.7785;2.8851,.6684,-.9514;2.6755,-.6292,-1.7683;2.2249,1.4581,-1.3244;3.9142,1.0159,-1.0543;3.6198,-1.1772,-1.8507;2.3403,-.3878,-2.7785;-2.791,-1.2883,1.4733;-1.2425,2.6691,-1.5769;-2.5115,-.963,2.8094;-1.6885,3.1317,-2.8199;-2.1253,.0166,3.0504;-2.3874,2.5487,-3.3979;-2.7279,-1.8773,3.8204;-1.2425,4.3418,-3.3234;-2.5031,-1.5996,4.8431;-1.6047,4.6758,-4.2881;-3.231,-3.1396,3.5393;-.3492,5.1241,-2.6125;-3.4002,-3.8525,4.334;-.0066,6.0687,-3.0109;-3.5123,-3.4697,2.2253;.098,4.6756,-1.3784;-3.9043,-4.4509,1.9864;.7968,5.273,-.8054;-3.2961,-2.5636,1.2003;-.3362,3.4697,-.8654;-3.5196,-2.8539,.1862;.0268,3.1417,.0975;2.791,1.2883,1.4733;1.2425,-2.6691,-1.5769;2.5115,.963,2.8094;1.6885,-3.1317,-2.8199;2.1253,-.0166,3.0504;2.3874,-2.5487,-3.3979;2.7279,1.8773,3.8204;1.2425,-4.3418,-3.3234;2.5031,1.5996,4.8431;1.6047,-4.6758,-4.2881;3.231,3.1396,3.5393;.3492,-5.1241,-2.6125;3.4002,3.8525,4.334;.0066,-6.0687,-3.0109;3.5123,3.4697,2.2253;-.098,-4.6756,-1.3784;3.9043,4.4509,1.9864;-.7968,-5.273,-.8054;3.2961,2.5636,1.2003;.3362,-3.4697,-.8654;3.5196,2.8539,.1862;-.0268,-3.1417,.0975; /usr/local/gaussian/g03.D02/g03/g03 /usr/local/gaussian/g03.D02/g03/l1.exe /nqs/cpye/Gau-17834.inp -scrdir=/nqs/cpye/ mem=8Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PEtAm2Ph2_bis_C2_1_PPrelaxedscan.chk #N uhf/sto-3g FOpt=(CalcFC,z-matrix) SCF=(XQC,NoDIIS) guess=(mix,alway 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=2,16=1,25=1,30=1/1,2,3 4/7=2,9=2,13=1/1 5/5=2,8=3,13=1,22=1,38=5/2,8 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=2,16=1,25=1,30=1/1,2,3 4/7=2,9=2,13=1/1 5/5=2,8=3,13=1,22=1,38=5/2,8 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 PEtAm2Ph2_bis_C2_1_PPrelaxedscan 0 1 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 Berny optimization. local minimum Step number 16 out of a maximum of 101 on scan point 3 out of 3 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00514 0.00971 0.01580 0.01959 0.06070 0.06582 0.08414 0.08520 0.08791 0.09267 0.10408 0.12285 0.12802 0.15752 0.16270 0.17022 0.19170 0.19383 0.34696 0.34714 0.37072 0.37267 0.40854 0.41001 0.42981 0.43096 0.43825 0.48081 0.48264 0.49025 0.50449 0.54348 0.54436 0.55024 0.58847 0.64155 0.64166 0.65414 0.65731 0.68341 0.68614 0.70998 0.72618 0.75436 0.80408 0.84872 0.90194 0.92621 0.93058 0.93541 0.94341 0.95022 0.95445 0.95552 0.96276 0.96874 0.97312 0.97387 0.97692 0.97749 0.98040 0.98683 0.99345 1.03034 1.03483 1.05763 1.07669 1.08228 1.13641 1.18560 1.23480 1.24966 1.32265 1.32659 1.36130 1.37384 1.40564 1.53382 1.68197 2.11066 4.44951 4.47915 4.56835 7.40805 7.42529 9.87511 49.66892 61.14745 62.51654 1000.00000 -2.12277572e-08 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000016 0.000440 0.000101 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.072672e-08 Optimization completed. -- Stationary point found. 3 0.1152828 0.0845725 0.0838710 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:1.9081,.5994,.6924;-1.9081,-.5994,.6924;1.4963,2.2631,.4109;2.1765,.3614,-1.0078;-1.4963,-2.2631,.4109;-2.1765,-.3614,-1.0078;1.3126,2.6157,-1.0087;2.1569,1.5972,-1.8115;.262,2.5528,-1.3106;1.6579,3.6317,-1.2064;3.1658,1.9908,-1.9732;1.706,1.4208,-2.7895;-1.3126,-2.6157,-1.0087;-2.1569,-1.5972,-1.8115;-.262,-2.5528,-1.3106;-1.6579,-3.6317,-1.2064;-3.1658,-1.9908,-1.9732;-1.706,-1.4208,-2.7895;.9085,3.0833,1.4175;2.83,-.7956,-1.5226;1.0792,2.7582,2.7718;3.4133,-.8162,-2.7938;1.6418,1.8765,3.042;3.4038,.0682,-3.4105;.5406,3.5525,3.7637;4.0124,-1.9679,-3.2758;.6875,3.2774,4.8011;4.4571,-1.9561,-4.2636;-.1797,4.6948,3.4446;4.0525,-3.1227,-2.5143;-.5989,5.315,4.2243;4.5236,-4.0175,-2.896;-.3517,5.0259,2.1121;3.4781,-3.1124,-1.2514;-.9122,5.9132,1.8436;3.4985,-4.0062,-.6397;.1797,4.2358,1.1064;2.8743,-1.9726,-.7598;.0224,4.518,.0777;2.4302,-1.9889,.2247;-.9085,-3.0833,1.4175;-2.83,.7956,-1.5226;-1.0792,-2.7582,2.7718;-3.4133,.8162,-2.7938;-1.6418,-1.8765,3.042;-3.4038,-.0682,-3.4105;-.5406,-3.5525,3.7637;-4.0124,1.9679,-3.2758;-.6875,-3.2774,4.8011;-4.4571,1.9561,-4.2636;.1797,-4.6948,3.4446;-4.0525,3.1227,-2.5143;.5989,-5.315,4.2243;-4.5236,4.0175,-2.896;.3517,-5.0259,2.1121;-3.4781,3.1124,-1.2514;.9122,-5.9132,1.8436;-3.4985,4.0062,-.6397;-.1797,-4.2358,1.1064;-2.8743,1.9726,-.7598;-.0224,-4.518,.0777;-2.4302,1.9889,.2247; 0.1151761 0.0840310 0.0809400 functional with IExCor= 205 diagonalized for initial guess. = 1.69D-01 ExpMax= 4.68D+02 ExpMxC= 4.68D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 : IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 = 1.000000 1.000000 1.000000 1.000000 (B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(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)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(?A) (?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)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B) 0.9941 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 113.711 80.568 265.596 0.000 0.000 244.512 101.368 72.935 220.163 0.000 0.000 224.405 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 0.16075 -0.16075 0.00934 0.01002 -0.00934 -0.01002 -0.00251 -0.00302 0.00152 -0.00009 0.00138 0.00015 0.00251 0.00302 -0.00152 0.00009 -0.00138 -0.00015 0.00159 0.00238 -0.00451 -0.00465 0.00048 0.00049 0.00531 0.00521 -0.00069 -0.00070 -0.00502 -0.00476 0.00057 0.00053 0.00544 0.00501 -0.00073 -0.00066 -0.00478 -0.00433 0.00051 0.00052 -0.00159 -0.00238 0.00451 0.00465 -0.00048 -0.00049 -0.00531 -0.00521 0.00069 0.00070 0.00502 0.00476 -0.00057 -0.00053 -0.00544 -0.00501 0.00073 0.00066 0.00478 0.00433 -0.00051 -0.00052 145.56440 -145.56440 1.50861 1.61919 -1.50861 -1.61919 -1.41051 -1.69936 3.40345 -0.19450 3.08497 0.34282 1.41051 1.69936 -3.40345 0.19450 -3.08497 -0.34282 0.89489 1.33976 -2.53334 -2.61509 1.06361 1.10538 2.98575 2.93067 -1.54962 -1.56279 -2.82042 -2.67320 1.26977 1.19341 3.05711 2.81571 -1.64191 -1.47423 -2.68465 -2.43363 1.13021 1.16518 -0.89489 -1.33976 2.53334 2.61509 -1.06361 -1.10538 -2.98575 -2.93067 1.54962 1.56279 2.82042 2.67320 -1.26977 -1.19341 -3.05711 -2.81571 1.64191 1.47423 2.68465 2.43363 -1.13021 -1.16518 51.94099 -51.94099 0.53831 0.57777 -0.53831 -0.57777 -0.50330 -0.60637 1.21444 -0.06940 1.10079 0.12233 0.50330 0.60637 -1.21444 0.06940 -1.10079 -0.12233 0.31932 0.47806 -0.90396 -0.93313 0.37952 0.39443 1.06539 1.04574 -0.55294 -0.55764 -1.00640 -0.95386 0.45309 0.42584 1.09085 1.00472 -0.58587 -0.52604 -0.95795 -0.86838 0.40329 0.41576 -0.31932 -0.47806 0.90396 0.93313 -0.37952 -0.39443 -1.06539 -1.04574 0.55294 0.55764 1.00640 0.95386 -0.45309 -0.42584 -1.09085 -1.00472 0.58587 0.52604 0.95795 0.86838 -0.40329 -0.41576 48.55506 -48.55506 0.50322 0.54010 -0.50322 -0.54010 -0.47049 -0.56685 1.13527 -0.06488 1.02903 0.11435 0.47049 0.56685 -1.13527 0.06488 -1.02903 -0.11435 0.29850 0.44690 -0.84503 -0.87230 0.35478 0.36872 0.99594 0.97757 -0.51690 -0.52129 -0.94079 -0.89168 0.42355 0.39808 1.01974 0.93922 -0.54768 -0.49175 -0.89550 -0.81177 0.37700 0.38866 -0.29850 -0.44690 0.84503 0.87230 -0.35478 -0.36872 -0.99594 -0.97757 0.51690 0.52129 0.94079 0.89168 -0.42355 -0.39808 -1.01974 -0.93922 0.54768 0.49175 0.89550 0.81177 -0.37700 -0.38866 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 1.131833 -1.131833 0.083944 0.069946 -0.083944 -0.069946 -0.002901 -0.004676 -0.006005 -0.000784 -0.000032 -0.003013 0.002901 0.004676 0.006005 0.000784 0.000032 0.003013 0.011145 0.001973 -0.015116 -0.009588 -0.006892 -0.002254 0.016478 0.007517 -0.001669 -0.001076 -0.016608 -0.006671 -0.000287 0.000259 0.017832 0.008153 -0.000942 0.000827 -0.014096 -0.007893 -0.001693 0.001658 -0.011145 -0.001973 0.015116 0.009588 0.006892 0.002254 -0.016478 -0.007517 0.001669 0.001076 0.016608 0.006671 0.000287 -0.000259 -0.017832 -0.008153 0.000942 -0.000827 0.014096 0.007893 0.001693 -0.001658 0.072813 -0.072813 -0.020303 -0.010718 0.020303 0.010718 0.001448 -0.003371 0.004074 0.000490 -0.003516 -0.001612 -0.001448 0.003371 -0.004074 -0.000490 0.003516 0.001612 -0.000690 -0.005850 0.004822 0.001667 -0.002690 -0.000635 -0.006658 -0.004181 -0.001026 -0.001206 0.007522 0.002820 0.000507 -0.001105 -0.005408 -0.003348 0.002777 -0.000067 0.007216 0.005706 0.003907 0.003658 0.000690 0.005850 -0.004822 -0.001667 0.002690 0.000635 0.006658 0.004181 0.001026 0.001206 -0.007522 -0.002820 -0.000507 0.001105 0.005408 0.003348 -0.002777 0.000067 -0.007216 -0.005706 -0.003907 -0.003658 -1.204646 1.204646 -0.063642 -0.059227 0.063642 0.059227 0.001453 0.008047 0.001931 0.000294 0.003548 0.004625 -0.001453 -0.008047 -0.001931 -0.000294 -0.003548 -0.004625 -0.010455 0.003877 0.010294 0.007921 0.009583 0.002889 -0.009819 -0.003336 0.002695 0.002282 0.009086 0.003851 -0.000220 0.000846 -0.012424 -0.004804 -0.001836 -0.000760 0.006880 0.002187 -0.002214 -0.005316 0.010455 -0.003877 -0.010294 -0.007921 -0.009583 -0.002889 0.009819 0.003336 -0.002695 -0.002282 -0.009086 -0.003851 0.000220 -0.000846 0.012424 0.004804 0.001836 0.000760 -0.006880 -0.002187 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0.5644 -0.281 -0.6175 0.7707 -0.1575 -0.002 -0.0012 0.0032 -1.051 -0.643 1.695 -0.375 -0.23 0.605 -0.351 -0.215 0.565 35 H 1 0.9178 -0.1028 -0.3834 0.3965 0.2802 0.8742 -0.0175 0.9544 -0.2979 -0.0023 -8.0E-4 0.0032 -1.233 -0.448 1.682 -0.44 -0.16 0.6 -0.411 -0.15 0.561 36 H 1 0.8846 0.4644 0.0423 0.0734 -0.2281 0.9709 -0.4606 0.8557 0.2359 -0.0195 0.0064 0.0131 -2.616 0.86 1.756 -0.933 0.307 0.626 -0.873 0.287 0.586 37 C 13 0.933 0.2748 0.2325 -0.11 -0.3973 0.9111 -0.3427 0.8756 0.3404 -0.0195 0.0039 0.0156 -2.614 0.522 2.091 -0.933 0.186 0.746 -0.872 0.174 0.698 38 C 13 -0.2582 -0.2766 0.9256 0.756 0.5387 0.3719 -0.6015 0.7958 0.07 -0.0023 -0.0021 0.0045 -1.245 -1.145 2.39 -0.444 -0.408 0.853 -0.415 -0.382 0.797 39 H 1 0.8874 0.1612 -0.4319 0.4446 -0.0513 0.8943 -0.122 0.9856 0.1172 -0.0076 -0.0057 0.0134 -4.079 -3.058 7.137 -1.455 -1.091 2.546 -1.36 -1.02 2.38 40 H 1 0.5581 0.8205 -0.1239 0.8116 -0.5087 0.2871 -0.1725 0.2608 0.9498 -0.0127 1.0E-4 0.0126 -1.701 0.013 1.688 -0.607 0.005 0.602 -0.568 0.004 0.563 41 C 13 -0.5528 -0.4805 0.6808 0.8307 -0.3819 0.405 0.0654 0.7894 0.6103 -0.0167 0.0035 0.0132 -2.237 0.471 1.767 -0.798 0.168 0.63 -0.746 0.157 0.589 42 C 13 0.3754 -0.5845 0.7193 -0.247 0.6849 0.6855 0.8933 0.435 -0.1127 -0.0162 -0.0047 0.0209 -2.178 -0.626 2.805 -0.777 -0.224 1.001 -0.727 -0.209 0.936 43 C 13 0.355 -0.4856 0.7989 -0.0937 0.8318 0.5472 0.9301 0.2691 -0.2498 -0.0129 -0.006 0.0189 -1.732 -0.805 2.537 -0.618 -0.287 0.905 -0.578 -0.268 0.846 44 C 13 0.2195 -0.3859 0.8961 0.9755 0.0733 -0.2074 0.0143 0.9196 0.3925 -0.0131 0.0065 0.0066 -6.986 3.444 3.542 -2.493 1.229 1.264 -2.33 1.149 1.182 45 H 1 0.2673 -0.3445 0.8999 0.9491 -0.0672 -0.3076 0.1664 0.9364 0.3091 -0.0042 0.0014 0.0028 -2.248 0.753 1.495 -0.802 0.269 0.533 -0.75 0.251 0.499 46 H 1 0.8533 0.5215 -0.0026 0.3043 -0.4938 0.8146 -0.4235 0.6959 0.58 -0.0205 0.0089 0.0115 -2.75 1.2 1.549 -0.981 0.428 0.553 -0.917 0.4 0.517 47 C 13 0.8646 0.2934 -0.4079 0.489 -0.3051 0.8172 -0.1153 0.906 0.4072 -0.0222 0.0096 0.0126 -2.979 1.29 1.69 -1.063 0.46 0.603 -0.994 0.43 0.564 48 C 13 0.1152 0.0753 0.9905 0.7623 -0.646 -0.0395 0.6368 0.7596 -0.1318 -0.0029 0.0011 0.0018 -1.561 0.575 0.987 -0.557 0.205 0.352 -0.521 0.192 0.329 49 H 1 0.339 -0.132 0.9315 0.8865 0.3763 -0.2693 -0.315 0.917 0.2446 -0.003 0.001 0.002 -1.603 0.526 1.077 -0.572 0.188 0.384 -0.535 0.175 0.359 50 H 1 -0.5701 0.8154 -0.101 -0.0341 0.0993 0.9945 0.8209 0.5704 -0.0288 -0.0101 -0.0091 0.0192 -1.36 -1.222 2.582 -0.485 -0.436 0.921 -0.454 -0.408 0.861 51 C 13 0.4782 -0.5737 0.665 0.0469 0.7728 0.633 0.877 0.2715 -0.3964 -0.0096 -0.0089 0.0186 -1.291 -1.201 2.492 -0.461 -0.428 0.889 -0.431 -0.4 0.831 52 C 13 -0.4655 0.6372 0.6142 0.8849 0.323 0.3355 -0.0154 -0.6997 0.7142 -0.0014 1.0E-4 0.0013 -0.749 0.069 0.68 -0.267 0.025 0.243 -0.25 0.023 0.227 53 H 1 0.1452 0.3962 0.9066 0.6787 0.6268 -0.3826 0.7199 -0.6709 0.1779 -0.0012 0.0 0.0012 -0.621 -0.016 0.637 -0.222 -0.006 0.227 -0.207 -0.005 0.213 54 H 1 0.8566 0.5157 -0.0141 -0.5159 0.8562 -0.0282 -0.0024 0.0315 0.9995 -0.0219 0.0094 0.0125 -2.942 1.262 1.68 -1.05 0.45 0.6 -0.981 0.421 0.561 55 C 13 0.8558 0.3164 -0.4093 -0.369 0.9278 -0.0544 0.3625 0.1976 0.9108 -0.0209 0.009 0.0119 -2.8 1.204 1.596 -0.999 0.43 0.569 -0.934 0.402 0.532 56 C 13 -0.6175 0.7707 0.1575 0.7762 0.5644 0.281 -0.1276 -0.2958 0.9467 -0.0032 0.0012 0.002 -1.695 0.643 1.051 -0.605 0.23 0.375 -0.565 0.215 0.351 57 H 1 -0.0175 0.9544 0.2979 -0.3965 -0.2802 0.8742 0.9178 -0.1028 0.3834 -0.0032 8.0E-4 0.0023 -1.682 0.448 1.233 -0.6 0.16 0.44 -0.561 0.15 0.411 58 H 1 -0.4606 0.8557 -0.2359 -0.0734 0.2281 0.9709 0.8846 0.4644 -0.0423 -0.0131 -0.0064 0.0195 -1.756 -0.86 2.616 -0.626 -0.307 0.933 -0.586 -0.287 0.873 59 C 13 -0.3427 0.8756 -0.3404 0.11 0.3973 0.9111 0.933 0.2748 -0.2325 -0.0156 -0.0039 0.0195 -2.091 -0.522 2.614 -0.746 -0.186 0.933 -0.698 -0.174 0.872 60 C 13 -0.6015 0.7958 -0.07 0.756 0.5387 -0.3719 0.2582 0.2766 0.9256 -0.0045 0.0021 0.0023 -2.39 1.145 1.245 -0.853 0.408 0.444 -0.797 0.382 0.415 61 H 1 (?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?A)|(?A)|(?E)|(?E)|(?E)|(?E)|(?A)|(?A)|(?E)|(?E)|(?E)|(?E)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?A)|(?A)|(?G)|(?G)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?H)|(?H)|(?H)|(?H)|Beta|Orbitals: (?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?A)|(?A)|(?E)|(?E)|(?E)|(?E)|(?A)|(?A)|(?E)|(?E)|(?E)|(?E)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?A)|(?A)|(?G)|(?G)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?H)|(?H)|(?H)|(?H)|Unable|to|determine|electronic|state:|an|orbital|has|unidentified|symmetry.|Alpha|occ.|eigenvalues|--|-78.95793|-78.94947|-15.30335|-15.30317|-15.30173|Alpha|occ.|eigenvalues|--|-15.30150|-11.09038|-11.09018|-11.08990|-11.08973|Alpha|occ.|eigenvalues|--|-11.07762|-11.07726|-11.07719|-11.07687|-11.02914|Alpha|occ.|eigenvalues|--|-11.02903|-11.02869|-11.02854|-11.02839|-11.02839|Alpha|occ.|eigenvalues|--|-11.02806|-11.02774|-11.01469|-11.01422|-11.01413|Alpha|occ.|eigenvalues|--|-11.01368|-11.01360|-11.01359|-11.01309|-11.01309|Alpha|occ.|eigenvalues|--|-11.01309|-11.01298|-11.01253|-11.01246|-7.27570|Alpha|occ.|eigenvalues|--|-7.26266|-5.11360|-5.09478|-5.09235|-5.08837|Alpha|occ.|eigenvalues|--|-5.08754|-5.06678|-1.20067|-1.19260|-1.14420|Alpha|occ.|eigenvalues|--|-1.14026|-1.08637|-1.08568|-1.06564|-1.06379|Alpha|occ.|eigenvalues|--|-0.97896|-0.97782|-0.95679|-0.95626|-0.95601|Alpha|occ.|eigenvalues|--|-0.95535|-0.92569|-0.92548|-0.91967|-0.91099|Alpha|occ.|eigenvalues|--|-0.80878|-0.80827|-0.79397|-0.78277|-0.76550|Alpha|occ.|eigenvalues|--|-0.76320|-0.76212|-0.76192|-0.72803|-0.72732|Alpha|occ.|eigenvalues|--|-0.69908|-0.68473|-0.65878|-0.64801|-0.64704|Alpha|occ.|eigenvalues|--|-0.64295|-0.62732|-0.62233|-0.60264|-0.60034|Alpha|occ.|eigenvalues|--|-0.58113|-0.58062|-0.56711|-0.56646|-0.56642|Alpha|occ.|eigenvalues|--|-0.56508|-0.55536|-0.54846|-0.53447|-0.53206|Alpha|occ.|eigenvalues|--|-0.53196|-0.53128|-0.53018|-0.52425|-0.52026|Alpha|occ.|eigenvalues|--|-0.51987|-0.48332|-0.47413|-0.46822|-0.46791|Alpha|occ.|eigenvalues|--|-0.46709|-0.46497|-0.46236|-0.46010|-0.44907|Alpha|occ.|eigenvalues|--|-0.44542|-0.43446|-0.43346|-0.43117|-0.43019|Alpha|occ.|eigenvalues|--|-0.41921|-0.41422|-0.41090|-0.37727|-0.36197|Alpha|occ.|eigenvalues|--|-0.35521|-0.34710|-0.32680|-0.28497|-0.28395|Alpha|occ.|eigenvalues|--|-0.28314|-0.28264|-0.27763|-0.23631|-0.22285|Alpha|occ.|eigenvalues|--|-0.21022|-0.16835|Alpha|virt.|eigenvalues|--|0.22783|0.27315|0.27339|0.27499|0.27523|Alpha|virt.|eigenvalues|--|0.28188|0.28355|0.28532|0.30639|0.38990|Alpha|virt.|eigenvalues|--|0.41187|0.46406|0.48834|0.51390|0.51456|Alpha|virt.|eigenvalues|--|0.51610|0.51657|0.55530|0.56001|0.56882|Alpha|virt.|eigenvalues|--|0.57014|0.60377|0.60636|0.62667|0.62733|Alpha|virt.|eigenvalues|--|0.62782|0.62989|0.64253|0.64352|0.66402|Alpha|virt.|eigenvalues|--|0.66524|0.67885|0.67966|0.68249|0.68297|Alpha|virt.|eigenvalues|--|0.68564|0.68861|0.71777|0.71984|0.72522|Alpha|virt.|eigenvalues|--|0.72599|0.74049|0.74149|0.74788|0.74820|Alpha|virt.|eigenvalues|--|0.75102|0.75259|0.76458|0.76611|0.77453|Alpha|virt.|eigenvalues|--|0.77465|0.78608|0.78683|0.78805|0.78896|Alpha|virt.|eigenvalues|--|0.89455|0.89508|0.89629|0.89658|0.90043|Alpha|virt.|eigenvalues|--|0.90052|0.90103|0.90150|0.91536|0.91567|Alpha|virt.|eigenvalues|--|0.91922|0.91943|0.92778|0.92842|0.93446|Alpha|virt.|eigenvalues|--|0.93498|1.10617|1.10630|1.10761|1.10771|Alpha|virt.|eigenvalues|--|1.16426|1.16447|1.16517|1.16528|Beta|occ.|eigenvalues|--|-78.95793|-78.94947|-15.30335|-15.30317|-15.30173|Beta|occ.|eigenvalues|--|-15.30150|-11.09038|-11.09018|-11.08990|-11.08973|Beta|occ.|eigenvalues|--|-11.07762|-11.07726|-11.07719|-11.07687|-11.02914|Beta|occ.|eigenvalues|--|-11.02903|-11.02869|-11.02854|-11.02839|-11.02839|Beta|occ.|eigenvalues|--|-11.02806|-11.02774|-11.01469|-11.01422|-11.01413|Beta|occ.|eigenvalues|--|-11.01368|-11.01360|-11.01359|-11.01309|-11.01309|Beta|occ.|eigenvalues|--|-11.01309|-11.01298|-11.01253|-11.01246|-7.27570|Beta|occ.|eigenvalues|--|-7.26266|-5.11360|-5.09478|-5.09235|-5.08837|Beta|occ.|eigenvalues|--|-5.08754|-5.06678|-1.20067|-1.19260|-1.14420|Beta|occ.|eigenvalues|--|-1.14026|-1.08637|-1.08568|-1.06564|-1.06379|Beta|occ.|eigenvalues|--|-0.97896|-0.97782|-0.95679|-0.95626|-0.95601|Beta|occ.|eigenvalues|--|-0.95535|-0.92569|-0.92548|-0.91967|-0.91099|Beta|occ.|eigenvalues|--|-0.80878|-0.80827|-0.79397|-0.78277|-0.76550|Beta|occ.|eigenvalues|--|-0.76320|-0.76212|-0.76192|-0.72803|-0.72732|Beta|occ.|eigenvalues|--|-0.69908|-0.68473|-0.65878|-0.64801|-0.64704|Beta|occ.|eigenvalues|--|-0.64295|-0.62732|-0.62233|-0.60264|-0.60034|Beta|occ.|eigenvalues|--|-0.58113|-0.58062|-0.56711|-0.56646|-0.56642|Beta|occ.|eigenvalues|--|-0.56508|-0.55536|-0.54846|-0.53447|-0.53206|Beta|occ.|eigenvalues|--|-0.53196|-0.53128|-0.53018|-0.52425|-0.52026|Beta|occ.|eigenvalues|--|-0.51987|-0.48332|-0.47413|-0.46822|-0.46791|Beta|occ.|eigenvalues|--|-0.46709|-0.46497|-0.46236|-0.46010|-0.44907|Beta|occ.|eigenvalues|--|-0.44542|-0.43446|-0.43346|-0.43117|-0.43019|Beta|occ.|eigenvalues|--|-0.41921|-0.41422|-0.41090|-0.37727|-0.36197|Beta|occ.|eigenvalues|--|-0.35521|-0.34710|-0.32680|-0.28497|-0.28395|Beta|occ.|eigenvalues|--|-0.28314|-0.28264|-0.27763|-0.23631|-0.22285|Beta|occ.|eigenvalues|--|-0.21022|-0.16835|Beta|virt.|eigenvalues|--|0.22783|0.27315|0.27339|0.27499|0.27523|Beta|virt.|eigenvalues|--|0.28188|0.28355|0.28532|0.30639|0.38990|Beta|virt.|eigenvalues|--|0.41187|0.46406|0.48834|0.51390|0.51456|Beta|virt.|eigenvalues|--|0.51610|0.51657|0.55530|0.56001|0.56882|Beta|virt.|eigenvalues|--|0.57014|0.60377|0.60636|0.62667|0.62733|Beta|virt.|eigenvalues|--|0.62782|0.62989|0.64253|0.64352|0.66402|Beta|virt.|eigenvalues|--|0.66524|0.67885|0.67966|0.68249|0.68297|Beta|virt.|eigenvalues|--|0.68564|0.68861|0.71777|0.71984|0.72522|Beta|virt.|eigenvalues|--|0.72599|0.74049|0.74149|0.74788|0.74820|Beta|virt.|eigenvalues|--|0.75102|0.75259|0.76458|0.76611|0.77453|Beta|virt.|eigenvalues|--|0.77465|0.78608|0.78683|0.78805|0.78896|Beta|virt.|eigenvalues|--|0.89455|0.89508|0.89629|0.89658|0.90043|Beta|virt.|eigenvalues|--|0.90052|0.90103|0.90150|0.91536|0.91567|Beta|virt.|eigenvalues|--|0.91922|0.91943|0.92778|0.92842|0.93446|Beta|virt.|eigenvalues|--|0.93498|1.10617|1.10630|1.10761|1.10771|Beta|virt.|eigenvalues|--|1.16426|1.16447|1.16517|1.16528|Condensed|to|atoms|(all|electrons):|Mulliken|atomic|charges:|1|1|P|0.586903|2|P|0.586903|3|N|-0.432611|4|N|-0.432491|5|N|-0.432611|6|N|-0.432491|7|C|-0.015021|8|C|-0.013180|9|H|0.060959|10|H|0.068669|11|H|0.058155|12|H|0.068003|13|C|-0.015021|14|C|-0.013180|15|H|0.060959|16|H|0.068669|17|H|0.058155|18|H|0.068003|19|C|0.107721|20|C|0.108061|21|C|-0.095470|22|C|-0.094247|23|H|0.055270|24|H|0.059004|25|C|-0.053280|26|C|-0.053309|27|H|0.062602|28|H|0.061692|29|C|-0.082545|30|C|-0.083477|31|H|0.058648|32|H|0.058301|33|C|-0.053480|34|C|-0.053473|35|H|0.061737|36|H|0.062960|37|C|-0.094117|38|C|-0.098209|39|H|0.059769|40|H|0.056455|41|C|0.107721|42|C|0.108061|43|C|-0.095470|44|C|-0.094247|45|H|0.055270|46|H|0.059004|47|C|-0.053280|48|C|-0.053309|49|H|0.062602|50|H|0.061692|51|C|-0.082545|52|C|-0.083477|53|H|0.058648|54|H|0.058301|55|C|-0.053480|56|C|-0.053473|57|H|0.061737|58|H|0.062960|59|C|-0.094117|60|C|-0.098209|61|H|0.059769|62|H|0.056455|Sum|of|Mulliken|charges=|0.00000|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.586903|2|P|0.586903|3|N|-0.432611|4|N|-0.432491|5|N|-0.432611|6|N|-0.432491|7|C|0.114608|8|C|0.112977|9|H|0.000000|10|H|0.000000|11|H|0.000000|12|H|0.000000|13|C|0.114608|14|C|0.112977|15|H|0.000000|16|H|0.000000|17|H|0.000000|18|H|0.000000|19|C|0.107721|20|C|0.108061|21|C|-0.040200|22|C|-0.035242|23|H|0.000000|24|H|0.000000|25|C|0.009322|26|C|0.008383|27|H|0.000000|28|H|0.000000|29|C|-0.023897|30|C|-0.025176|31|H|0.000000|32|H|0.000000|33|C|0.008257|34|C|0.009487|35|H|0.000000|36|H|0.000000|37|C|-0.034348|38|C|-0.041754|39|H|0.000000|40|H|0.000000|41|C|0.107721|42|C|0.108061|43|C|-0.040200|44|C|-0.035242|45|H|0.000000|46|H|0.000000|47|C|0.009322|48|C|0.008383|49|H|0.000000|50|H|0.000000|51|C|-0.023897|52|C|-0.025176|53|H|0.000000|54|H|0.000000|55|C|0.008257|56|C|0.009487|57|H|0.000000|58|H|0.000000|59|C|-0.034348|60|C|-0.041754|61|H|0.000000|62|H|0.000000|Sum|of|Mulliken|charges=|0.00000|Atomic-Atomic|Spin|Densities.|1|2|3|4|5|6|1|P|0.990560|0.000000|-0.039002|-0.038541|-0.000027|-0.000005|2|P|0.000000|-0.990560|0.000027|0.000005|0.039002|0.038541|3|N|-0.039002|0.000027|0.079868|0.001136|0.000000|0.000000|4|N|-0.038541|0.000005|0.001136|0.077015|0.000000|0.000000|5|N|-0.000027|0.039002|0.000000|0.000000|-0.079868|-0.001136|6|N|-0.000005|0.038541|0.000000|0.000000|-0.001136|-0.077015|7|C|-0.001253|0.000004|0.000003|0.000178|0.000000|0.000000|8|C|-0.000962|0.000001|0.000136|0.000035|0.000000|0.000000|9|H|0.000567|-0.000008|-0.000604|-0.000152|0.000000|0.000001|10|H|0.000054|0.000000|-0.000227|-0.000003|0.000000|0.000000|11|H|0.000414|0.000000|-0.000156|-0.000532|0.000000|0.000000|12|H|0.000092|0.000000|-0.000002|-0.000318|0.000000|0.000000|13|C|-0.000004|0.001253|0.000000|0.000000|-0.000003|-0.000178|14|C|-0.000001|0.000962|0.000000|0.000000|-0.000136|-0.000035|15|H|0.000008|-0.000567|0.000000|-0.000001|0.000604|0.000152|16|H|0.000000|-0.000054|0.000000|0.000000|0.000227|0.000003|17|H|0.000000|-0.000414|0.000000|0.000000|0.000156|0.000532|18|H|0.000000|-0.000092|0.000000|0.000000|0.000002|0.000318|19|C|-0.001433|0.000006|0.000100|0.000007|0.000000|0.000000|20|C|-0.001638|0.000000|0.000010|0.000045|0.000000|0.000000|21|C|0.000442|-0.000004|-0.000274|0.000000|0.000000|0.000000|22|C|0.000068|0.000000|0.000000|-0.000202|0.000000|0.000000|23|H|-0.000250|0.000000|-0.000010|0.000001|0.000000|0.000000|24|H|0.000001|0.000000|0.000000|0.000007|0.000000|0.000000|25|C|-0.000001|0.000000|0.000002|0.000000|0.000000|0.000000|26|C|0.000000|0.000000|0.000000|-0.000001|0.000000|0.000000|27|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|28|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|29|C|0.000000|0.000000|0.000001|0.000000|0.000000|0.000000|3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0000|0.000147|0.000000|0.001718|0.000000|-0.000020|59|C|-0.000208|0.000000|-0.000021|0.000000|0.020746|0.000000|60|C|0.000000|0.000305|0.000000|-0.000020|0.000000|0.018156|61|H|0.000016|0.000000|0.000001|0.000000|-0.000119|0.000000|62|H|0.000000|0.000023|0.000000|0.000000|0.000000|-0.000194|61|62|1|P|0.000000|0.000000|2|P|-0.000001|0.000279|3|N|0.000000|0.000000|4|N|0.000000|0.000000|5|N|-0.000005|-0.000001|6|N|0.000000|0.000001|7|C|0.000000|0.000000|8|C|0.000000|0.000000|9|H|0.000000|0.000000|10|H|0.000000|0.000000|11|H|0.000000|0.000000|12|H|0.000000|0.000000|13|C|0.000005|0.000000|14|C|0.000000|0.000000|15|H|-0.000002|0.000000|16|H|0.000016|0.000000|17|H|0.000000|0.000000|18|H|0.000000|0.000000|19|C|0.000000|0.000000|20|C|0.000000|0.000000|21|C|0.000000|0.000000|22|C|0.000000|0.000000|23|H|0.000000|0.000000|24|H|0.000000|0.000000|25|C|0.000000|0.000000|26|C|0.000000|0.000000|27|H|0.000000|0.000000|28|H|0.000000|0.000000|29|C|0.000000|0.000000|30|C|0.000000|0.000000|31|H|0.000000|0.000000|32|H|0.000000|0.000000|33|C|0.000000|0.000000|34|C|0.000000|0.000000|35|H|0.000000|0.000000|36|H|0.000000|0.000000|37|C|0.000000|0.000000|38|C|0.000000|0.000000|39|H|0.000000|0.000000|40|H|0.000000|0.000000|41|C|0.000008|0.000000|42|C|0.000000|-0.000012|43|C|0.000002|0.000000|44|C|0.000000|0.000003|45|H|0.000000|0.000000|46|H|0.000000|0.000000|47|C|0.000000|0.000000|48|C|0.000000|0.000000|49|H|0.000000|0.000000|50|H|0.000000|0.000000|51|C|0.000000|0.000000|52|C|0.000000|0.000000|53|H|0.000000|0.000000|54|H|0.000000|0.000000|55|C|0.000016|0.000000|56|C|0.000000|0.000023|57|H|0.000001|0.000000|58|H|0.000000|0.000000|59|C|-0.000119|0.000000|60|C|0.000000|-0.000194|61|H|-0.001327|0.000000|62|H|0.000000|-0.001346|Mulliken|atomic|spin|densities:|1|1|P|0.909452|2|P|-0.909452|3|N|0.040786|4|N|0.038393|5|N|-0.040786|6|N|-0.038393|7|C|-0.006849|8|C|-0.007491|9|H|0.003342|10|H|-0.000026|11|H|0.003024|12|H|0.000469|13|C|0.006849|14|C|0.007491|15|H|-0.003342|16|H|0.000026|17|H|-0.003024|18|H|-0.000469|19|C|0.012642|20|C|0.013402|21|C|-0.018621|22|C|-0.019873|23|H|0.001160|24|H|0.001370|25|C|0.025972|26|C|0.025599|27|H|-0.001923|28|H|-0.001927|29|C|-0.022364|30|C|-0.021130|31|H|0.001590|32|H|0.001496|33|C|0.026826|34|C|0.024519|35|H|-0.002024|36|H|-0.001826|37|C|-0.020457|38|C|-0.017670|39|H|0.001405|40|H|0.001247|41|C|-0.012642|42|C|-0.013402|43|C|0.018621|44|C|0.019873|45|H|-0.001160|46|H|-0.001370|47|C|-0.025972|48|C|-0.025599|49|H|0.001923|50|H|0.001927|51|C|0.022364|52|C|0.021130|53|H|-0.001590|54|H|-0.001496|55|C|-0.026826|56|C|-0.024519|57|H|0.002024|58|H|0.001826|59|C|0.020457|60|C|0.017670|61|H|-0.001405|62|H|-0.001247|Sum|of|Mulliken|spin|densities=|0.00000|APT|atomic|charges:|1|1|P|0.778555|2|P|0.778555|3|N|-0.987271|4|N|-0.980845|5|N|-0.987271|6|N|-0.980845|7|C|0.232861|8|C|0.232378|9|H|-0.047187|10|H|-0.014500|11|H|-0.047596|12|H|-0.018200|13|C|0.232861|14|C|0.232378|15|H|-0.047187|16|H|-0.014500|17|H|-0.047596|18|H|-0.018200|19|C|0.715141|20|C|0.706625|21|C|-0.250314|22|C|-0.272946|23|H|0.053596|24|H|0.059979|25|C|0.092587|26|C|0.102680|27|H|0.049192|28|H|0.047068|29|C|-0.229542|30|C|-0.234708|31|H|0.067056|32|H|0.066081|33|C|0.100861|34|C|0.096705|35|H|0.047253|36|H|0.049365|37|C|-0.278464|38|C|-0.251319|39|H|0.061663|40|H|0.053247|41|C|0.715141|42|C|0.706625|43|C|-0.250313|44|C|-0.272946|45|H|0.053596|46|H|0.059979|47|C|0.092587|48|C|0.102680|49|H|0.049192|50|H|0.047068|51|C|-0.229542|52|C|-0.234708|53|H|0.067056|54|H|0.066081|55|C|0.100861|56|C|0.096705|57|H|0.047253|58|H|0.049365|59|C|-0.278464|60|C|-0.251319|61|H|0.061663|62|H|0.053247|Sum|of|APT|charges=|0.00000|APT|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.778555|2|P|0.778555|3|N|-0.987271|4|N|-0.980845|5|N|-0.987271|6|N|-0.980845|7|C|0.171174|8|C|0.166582|9|H|0.000000|10|H|0.000000|11|H|0.000000|12|H|0.000000|13|C|0.171174|14|C|0.166583|15|H|0.000000|16|H|0.000000|17|H|0.000000|18|H|0.000000|19|C|0.715141|20|C|0.706625|21|C|-0.196717|22|C|-0.212967|23|H|0.000000|24|H|0.000000|25|C|0.141779|26|C|0.149748|27|H|0.000000|28|H|0.000000|29|C|-0.162486|30|C|-0.168627|31|H|0.000000|32|H|0.000000|33|C|0.148113|34|C|0.146070|35|H|0.000000|36|H|0.000000|37|C|-0.216801|38|C|-0.198073|39|H|0.000000|40|H|0.000000|41|C|0.715141|42|C|0.706625|43|C|-0.196717|44|C|-0.212967|45|H|0.000000|46|H|0.000000|47|C|0.141779|48|C|0.149748|49|H|0.000000|50|H|0.000000|51|C|-0.162486|52|C|-0.168627|53|H|0.000000|54|H|0.000000|55|C|0.148114|56|C|0.146070|57|H|0.000000|58|H|0.000000|59|C|-0.216801|60|C|-0.198072|61|H|0.000000|62|H|0.000000|Sum|of|APT|charges=|0.00000|Electronic|spatial|extent|(au):|<R**2>=|16330.5185|Charge=|0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|-1.0975|Tot=|1.0975|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-197.8068|YY=|-199.8836|ZZ=|-194.0277|XY=|2.5118|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-0.5675|YY=|-2.6443|ZZ=|3.2117|XY=|2.5118|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|3.9807|XYY=|0.0000|XXY=|0.0000|XXZ=|-39.5399|XZZ=|0.0000|YZZ=|0.0000|YYZ=|2.0053|XYZ=|-1.7592|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-6430.9740|YYYY=|-9238.3655|ZZZZ=|-5584.6317|XXXY=|-772.3845|XXXZ=|0.0000|YYYX=|-557.4517|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-2582.5292|XXZZ=|-2020.0829|YYZZ=|-2454.3258|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|-278.5031|N-N=|3.801673450600D+03|E-N=-1.218856756990D+04|KE=|1.932759793971D+03 (?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?A)|(?A)|(?B)|(?B)|(?B)|(?B)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?A)|(?A)|(?D)|(?D)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|Beta|Orbitals: (?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?A)|(?A)|(?B)|(?B)|(?B)|(?B)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?A)|(?A)|(?D)|(?D)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|Unable|to|determine|electronic|state:|an|orbital|has|unidentified|symmetry.|Alpha|occ.|eigenvalues|--|-78.95677|-78.94825|-15.30301|-15.30247|-15.30136|Alpha|occ.|eigenvalues|--|-15.30078|-11.09015|-11.08996|-11.08916|-11.08898|Alpha|occ.|eigenvalues|--|-11.07766|-11.07733|-11.07663|-11.07632|-11.02939|Alpha|occ.|eigenvalues|--|-11.02899|-11.02878|-11.02861|-11.02836|-11.02799|Alpha|occ.|eigenvalues|--|-11.02795|-11.02732|-11.01453|-11.01421|-11.01408|Alpha|occ.|eigenvalues|--|-11.01394|-11.01376|-11.01345|-11.01336|-11.01308|Alpha|occ.|eigenvalues|--|-11.01284|-11.01265|-11.01259|-11.01211|-7.27466|Alpha|occ.|eigenvalues|--|-7.26151|-5.11263|-5.09371|-5.09128|-5.08725|Alpha|occ.|eigenvalues|--|-5.08641|-5.06551|-1.20036|-1.19224|-1.14389|Alpha|occ.|eigenvalues|--|-1.13992|-1.08630|-1.08560|-1.06547|-1.06360|Alpha|occ.|eigenvalues|--|-0.97870|-0.97756|-0.95687|-0.95639|-0.95568|Alpha|occ.|eigenvalues|--|-0.95510|-0.92554|-0.92530|-0.91921|-0.91051|Alpha|occ.|eigenvalues|--|-0.80847|-0.80796|-0.79357|-0.78243|-0.76545|Alpha|occ.|eigenvalues|--|-0.76313|-0.76198|-0.76178|-0.72789|-0.72711|Alpha|occ.|eigenvalues|--|-0.69882|-0.68451|-0.65831|-0.64791|-0.64690|Alpha|occ.|eigenvalues|--|-0.64235|-0.62694|-0.62186|-0.60255|-0.60021|Alpha|occ.|eigenvalues|--|-0.58093|-0.58042|-0.56708|-0.56637|-0.56617|Alpha|occ.|eigenvalues|--|-0.56489|-0.55555|-0.54858|-0.53432|-0.53224|Alpha|occ.|eigenvalues|--|-0.53171|-0.53092|-0.52958|-0.52329|-0.52002|Alpha|occ.|eigenvalues|--|-0.51980|-0.48279|-0.47403|-0.46798|-0.46768|Alpha|occ.|eigenvalues|--|-0.46687|-0.46441|-0.46253|-0.45990|-0.44866|Alpha|occ.|eigenvalues|--|-0.44510|-0.43433|-0.43329|-0.43087|-0.42991|Alpha|occ.|eigenvalues|--|-0.41865|-0.41397|-0.41088|-0.37656|-0.36159|Alpha|occ.|eigenvalues|--|-0.35464|-0.34667|-0.32648|-0.28512|-0.28377|Alpha|occ.|eigenvalues|--|-0.28327|-0.28224|-0.27773|-0.23617|-0.22282|Alpha|occ.|eigenvalues|--|-0.20991|-0.16852|Alpha|virt.|eigenvalues|--|0.22822|0.27279|0.27378|0.27469|0.27564|Alpha|virt.|eigenvalues|--|0.28173|0.28354|0.28525|0.30619|0.39041|Alpha|virt.|eigenvalues|--|0.41262|0.46463|0.48898|0.51374|0.51485|Alpha|virt.|eigenvalues|--|0.51591|0.51691|0.55646|0.56130|0.56934|Alpha|virt.|eigenvalues|--|0.57074|0.60373|0.60648|0.62734|0.62765|Alpha|virt.|eigenvalues|--|0.62836|0.63039|0.64306|0.64410|0.66386|Alpha|virt.|eigenvalues|--|0.66529|0.67920|0.68013|0.68247|0.68328|Alpha|virt.|eigenvalues|--|0.68558|0.68852|0.71756|0.71968|0.72535|Alpha|virt.|eigenvalues|--|0.72606|0.74063|0.74160|0.74778|0.74828|Alpha|virt.|eigenvalues|--|0.75134|0.75293|0.76466|0.76601|0.77421|Alpha|virt.|eigenvalues|--|0.77437|0.78645|0.78719|0.78803|0.78891|Alpha|virt.|eigenvalues|--|0.89458|0.89498|0.89620|0.89651|0.90020|Alpha|virt.|eigenvalues|--|0.90042|0.90119|0.90177|0.91551|0.91591|Alpha|virt.|eigenvalues|--|0.91942|0.91966|0.92775|0.92838|0.93464|Alpha|virt.|eigenvalues|--|0.93516|1.10609|1.10621|1.10776|1.10787|Alpha|virt.|eigenvalues|--|1.16417|1.16429|1.16544|1.16555|Beta|occ.|eigenvalues|--|-78.95677|-78.94825|-15.30301|-15.30247|-15.30136|Beta|occ.|eigenvalues|--|-15.30078|-11.09015|-11.08996|-11.08916|-11.08898|Beta|occ.|eigenvalues|--|-11.07766|-11.07733|-11.07663|-11.07632|-11.02939|Beta|occ.|eigenvalues|--|-11.02899|-11.02878|-11.02861|-11.02836|-11.02799|Beta|occ.|eigenvalues|--|-11.02795|-11.02732|-11.01453|-11.01421|-11.01408|Beta|occ.|eigenvalues|--|-11.01394|-11.01376|-11.01345|-11.01336|-11.01308|Beta|occ.|eigenvalues|--|-11.01284|-11.01265|-11.01259|-11.01211|-7.27466|Beta|occ.|eigenvalues|--|-7.26151|-5.11263|-5.09371|-5.09128|-5.08725|Beta|occ.|eigenvalues|--|-5.08641|-5.06551|-1.20036|-1.19224|-1.14389|Beta|occ.|eigenvalues|--|-1.13992|-1.08630|-1.08560|-1.06547|-1.06360|Beta|occ.|eigenvalues|--|-0.97870|-0.97756|-0.95687|-0.95639|-0.95568|Beta|occ.|eigenvalues|--|-0.95510|-0.92554|-0.92530|-0.91921|-0.91051|Beta|occ.|eigenvalues|--|-0.80847|-0.80796|-0.79357|-0.78243|-0.76545|Beta|occ.|eigenvalues|--|-0.76313|-0.76198|-0.76178|-0.72789|-0.72711|Beta|occ.|eigenvalues|--|-0.69882|-0.68451|-0.65831|-0.64791|-0.64690|Beta|occ.|eigenvalues|--|-0.64235|-0.62694|-0.62186|-0.60255|-0.60021|Beta|occ.|eigenvalues|--|-0.58093|-0.58042|-0.56708|-0.56637|-0.56617|Beta|occ.|eigenvalues|--|-0.56489|-0.55555|-0.54858|-0.53432|-0.53224|Beta|occ.|eigenvalues|--|-0.53171|-0.53092|-0.52958|-0.52329|-0.52002|Beta|occ.|eigenvalues|--|-0.51980|-0.48279|-0.47403|-0.46798|-0.46768|Beta|occ.|eigenvalues|--|-0.46687|-0.46441|-0.46253|-0.45990|-0.44866|Beta|occ.|eigenvalues|--|-0.44510|-0.43433|-0.43329|-0.43087|-0.42991|Beta|occ.|eigenvalues|--|-0.41865|-0.41397|-0.41088|-0.37656|-0.36159|Beta|occ.|eigenvalues|--|-0.35464|-0.34667|-0.32648|-0.28512|-0.28377|Beta|occ.|eigenvalues|--|-0.28327|-0.28224|-0.27773|-0.23617|-0.22282|Beta|occ.|eigenvalues|--|-0.20991|-0.16852|Beta|virt.|eigenvalues|--|0.22822|0.27279|0.27378|0.27469|0.27564|Beta|virt.|eigenvalues|--|0.28173|0.28354|0.28525|0.30619|0.39041|Beta|virt.|eigenvalues|--|0.41262|0.46463|0.48898|0.51374|0.51485|Beta|virt.|eigenvalues|--|0.51591|0.51691|0.55646|0.56130|0.56934|Beta|virt.|eigenvalues|--|0.57074|0.60373|0.60648|0.62734|0.62765|Beta|virt.|eigenvalues|--|0.62836|0.63039|0.64306|0.64410|0.66386|Beta|virt.|eigenvalues|--|0.66529|0.67920|0.68013|0.68247|0.68328|Beta|virt.|eigenvalues|--|0.68558|0.68852|0.71756|0.71968|0.72535|Beta|virt.|eigenvalues|--|0.72606|0.74063|0.74160|0.74778|0.74828|Beta|virt.|eigenvalues|--|0.75134|0.75293|0.76466|0.76601|0.77421|Beta|virt.|eigenvalues|--|0.77437|0.78645|0.78719|0.78803|0.78891|Beta|virt.|eigenvalues|--|0.89458|0.89498|0.89620|0.89651|0.90020|Beta|virt.|eigenvalues|--|0.90042|0.90119|0.90177|0.91551|0.91591|Beta|virt.|eigenvalues|--|0.91942|0.91966|0.92775|0.92838|0.93464|Beta|virt.|eigenvalues|--|0.93516|1.10609|1.10621|1.10776|1.10787|Beta|virt.|eigenvalues|--|1.16417|1.16429|1.16544|1.16555|Condensed|to|atoms|(all|electrons):|Mulliken|atomic|charges:|1|1|P|0.587079|2|P|0.587079|3|N|-0.432533|4|N|-0.432563|5|N|-0.432533|6|N|-0.432563|7|C|-0.014732|8|C|-0.013280|9|H|0.061726|10|H|0.068202|11|H|0.057391|12|H|0.068369|13|C|-0.014732|14|C|-0.013280|15|H|0.061726|16|H|0.068202|17|H|0.057391|18|H|0.068369|19|C|0.107764|20|C|0.107746|21|C|-0.095615|22|C|-0.094385|23|H|0.054998|24|H|0.058971|25|C|-0.053339|26|C|-0.053460|27|H|0.062514|28|H|0.061712|29|C|-0.082683|30|C|-0.083380|31|H|0.058488|32|H|0.058364|33|C|-0.053576|34|C|-0.053647|35|H|0.061562|36|H|0.063191|37|C|-0.094031|38|C|-0.097536|39|H|0.060040|40|H|0.056643|41|C|0.107764|42|C|0.107746|43|C|-0.095615|44|C|-0.094385|45|H|0.054998|46|H|0.058971|47|C|-0.053339|48|C|-0.053460|49|H|0.062514|50|H|0.061712|51|C|-0.082683|52|C|-0.083380|53|H|0.058488|54|H|0.058364|55|C|-0.053576|56|C|-0.053647|57|H|0.061562|58|H|0.063191|59|C|-0.094031|60|C|-0.097536|61|H|0.060040|62|H|0.056643|Sum|of|Mulliken|charges=|0.00000|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.587079|2|P|0.587079|3|N|-0.432533|4|N|-0.432563|5|N|-0.432533|6|N|-0.432563|7|C|0.115196|8|C|0.112480|9|H|0.000000|10|H|0.000000|11|H|0.000000|12|H|0.000000|13|C|0.115196|14|C|0.112480|15|H|0.000000|16|H|0.000000|17|H|0.000000|18|H|0.000000|19|C|0.107764|20|C|0.107746|21|C|-0.040617|22|C|-0.035414|23|H|0.000000|24|H|0.000000|25|C|0.009175|26|C|0.008253|27|H|0.000000|28|H|0.000000|29|C|-0.024195|30|C|-0.025017|31|H|0.000000|32|H|0.000000|33|C|0.007987|34|C|0.009544|35|H|0.000000|36|H|0.000000|37|C|-0.033991|38|C|-0.040893|39|H|0.000000|40|H|0.000000|41|C|0.107764|42|C|0.107746|43|C|-0.040617|44|C|-0.035414|45|H|0.000000|46|H|0.000000|47|C|0.009175|48|C|0.008253|49|H|0.000000|50|H|0.000000|51|C|-0.024195|52|C|-0.025017|53|H|0.000000|54|H|0.000000|55|C|0.007987|56|C|0.009544|57|H|0.000000|58|H|0.000000|59|C|-0.033991|60|C|-0.040893|61|H|0.000000|62|H|0.000000|Sum|of|Mulliken|charges=|0.00000|Atomic-Atomic|Spin|Densities.|1|2|3|4|5|6|1|P|0.997877|0.000000|-0.039199|-0.038911|-0.000004|-0.000002|2|P|0.000000|-0.997877|0.000004|0.000002|0.039199|0.038911|3|N|-0.039199|0.000004|0.080172|0.001145|0.000000|0.000000|4|N|-0.038911|0.000002|0.001145|0.078566|0.000000|0.000000|5|N|-0.000004|0.039199|0.000000|0.000000|-0.080172|-0.001145|6|N|-0.000002|0.038911|0.000000|0.000000|-0.001145|-0.078566|7|C|-0.001165|0.000001|0.000016|0.000167|0.000000|0.000000|8|C|-0.001072|0.000000|0.000154|0.000058|0.000000|0.000000|9|H|0.000533|-0.000003|-0.000592|-0.000164|0.000000|0.000001|10|H|0.000063|0.000000|-0.000251|-0.000002|0.000000|0.000000|11|H|0.000482|0.000000|-0.000166|-0.000571|0.000000|0.000000|12|H|0.000075|0.000000|-0.000001|-0.000277|0.000000|0.000000|13|C|-0.000001|0.001165|0.000000|0.000000|-0.000016|-0.000167|14|C|0.000000|0.001072|0.000000|0.000000|-0.000154|-0.000058|15|H|0.000003|-0.000533|0.000000|-0.000001|0.000592|0.000164|16|H|0.000000|-0.000063|0.000000|0.000000|0.000251|0.000002|17|H|0.000000|-0.000482|0.000000|0.000000|0.000166|0.000571|18|H|0.000000|-0.000075|0.000000|0.000000|0.000001|0.000277|19|C|-0.001500|0.000001|0.000069|0.000008|0.000000|0.000000|20|C|-0.001566|0.000000|0.000009|0.000097|0.000000|0.000000|21|C|0.000473|0.000000|-0.000279|0.000000|0.000000|0.000000|22|C|0.000072|0.000000|0.000000|-0.000217|0.000000|0.000000|23|H|-0.000256|0.000000|-0.000008|0.000001|0.000000|0.000000|24|H|0.000001|0.000000|0.000000|0.000005|0.000000|0.000000|25|C|-0.000001|0.000000|0.000002|0.000000|0.000000|0.000000|26|C|0.000000|0.000000|0.000000|-0.000001|0.000000|0.000000|27|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|28|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|29|C|0.000000|0.000000|0.000001|0.000000|0.000000|0.000000|30|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(?A)|(?A)|(B)|(B)|(B)|(B)|(?B)|(?B)|(?B)|(?B)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?D)|(?D)|(?D)|(?D)|(?A)|(?E)|(?E)|(?F)|(?F)|(?E)|(?E)|(?F)|(?F)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?A)|(?A)|(?E)|(?E)|(?A)|(?A)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?A)|(?A)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E) (?A)|(?A)|(B)|(B)|(B)|(B)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?B)|(?B)|(?C)|(?C)|(?B)|(?B)|(?C)|(?C)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?A)|(?A)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?A)|(?A)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B) (?A)|(?A)|(B)|(B)|(B)|(B)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?B)|(?B)|(?C)|(?C)|(?B)|(?B)|(?C)|(?C)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?A)|(?A)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?A)|(?A)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B) GINC-CL061 CPYE 2012-01-30T00:00:00.000 1 PEtAm2Ph2_bis_C2_1_PPrelaxedscan 0 1 P1X=2.,s,2,0.1 N1P=1.73689987 N2P=1.73761921 C1N=1.47423092 C2N=1.47433055 H1AC=1.09495022 H1BC=1.09114836 H2AC=1.09495245 H2BC=1.09126576 C11N=1.4253671 C21N=1.42501986 C12C=1.40314909 C22C=1.39887589 H12C=1.08024784 H22C=1.07820074 C13C=1.38025383 C23C=1.38478259 H13C=1.08326108 H23C=1.08332073 C14C=1.38754024 C24C=1.38387416 H14C=1.08092932 H24C=1.08090495 C15C=1.38380265 C25C=1.38743621 H15C=1.08330461 H25C=1.08328393 C16C=1.38492451 C26C=1.38033564 H16C=1.0782904 H26C=1.08021425 N1PX=93.49212822 N2PX=96.10564633 C1NP=114.49974671 C2NP=114.61931679 H1ACN=111.79829346 H1BCN=110.95918365 H2ACN=111.68689712 H2BCN=111.01069613 C11NP=122.30911549 C21NP=122.37737138 C12CN=119.87360086 C22CN=122.10604114 H12CC=119.60199985 H22CC=120.26206495 C13CC=120.84821411 C23CC=120.59451185 H13CC=119.2838378 H23CC=119.0667608 C14CC=120.7341422 C24CC=121.00031867 H14CC=120.51764688 H24CC=120.60412372 C15CC=118.88196737 C25CC=118.86134705 H15CC=119.93062198 H25CC=120.00533735 C16CC=120.9964662 C26CC=120.75653083 H16CC=119.17489561 H26CC=119.47367406 N1PXX=80.65426302 N2PXX=-10.25046092 C1NPX=274.57860735 C2NPX=102.40402548 H1ACNP=94.2878337 H1BCNP=-145.22144406 H2ACNP=95.68556391 H2BCNP=-143.910575 C11NPX=72.50643883 C21NPX=-99.40403598 C12CNP=23.22608482 C22CNP=-159.7233558 H12CCN=-1.07349574 H22CCN=1.72687224 C13CCN=178.74467406 C23CCN=181.56248777 H13CCC=179.97424394 H23CCC=180.03417209 C14CCC=-0.20130333 C24CCC=-0.1598773 H14CCC=180.0757379 H24CCC=180.13209285 C15CCC=0.07365559 C25CCC=0.08211278 H15CCC=179.91643921 H25CCC=179.9675754 C16CCC=0.12785169 C26CCC=0.10070447 H16CCC=179.61311182 H26CCC=179.75400247 Version=AM64L-G03RevD.02 HF=-1952.4546133,-1952.4544212,-1952.4543124 S2=0.993997,1.003307,1.007684 S2-1=0.,0.,0. S2A=0.085376,0.087257,0.088046 RMSD=8.252e-09,9.877e-09,8.199e-09 Thermal=0.,0.,0. PG=C02 [X(C28H28N4P2)] 1 1. 1 P1X 2 90. 1 P1X 2 90. 3 180. 0 3 N1P 1 N1PX 2 N1PXX 0 3 N2P 1 N2PX 2 N2PXX 0 4 N1P 1 N1PX 2 N1PXX 0 4 N2P 1 N2PX 2 N2PXX 0 5 C1N 3 C1NP 1 C1NPX 0 6 C2N 3 C2NP 1 C2NPX 0 9 H1AC 5 H1ACN 3 H1ACNP 0 9 H1BC 5 H1BCN 3 H1BCNP 0 10 H2AC 6 H2ACN 3 H2ACNP 0 10 H2BC 6 H2BCN 3 H2BCNP 0 7 C1N 4 C1NP 1 C1NPX 0 8 C2N 4 C2NP 1 C2NPX 0 15 H1AC 7 H1ACN 4 H1ACNP 0 15 H1BC 7 H1BCN 4 H1BCNP 0 16 H2AC 8 H2ACN 4 H2ACNP 0 16 H2BC 8 H2BCN 4 H2BCNP 0 5 C11N 3 C11NP 1 C11NPX 0 6 C21N 3 C21NP 1 C21NPX 0 21 C12C 5 C12CN 3 C12CNP 0 22 C22C 6 C22CN 3 C22CNP 0 23 H12C 21 H12CC 5 H12CCN 0 24 H22C 22 H22CC 6 H22CCN 0 23 C13C 21 C13CC 5 C13CCN 0 24 C23C 22 C23CC 6 C23CCN 0 27 H13C 23 H13CC 21 H13CCC 0 28 H23C 24 H23CC 22 H23CCC 0 27 C14C 23 C14CC 21 C14CCC 0 28 C24C 24 C24CC 22 C24CCC 0 31 H14C 27 H14CC 23 H14CCC 0 32 H24C 28 H24CC 24 H24CCC 0 31 C15C 27 C15CC 23 C15CCC 0 32 C25C 28 C25CC 24 C25CCC 0 35 H15C 31 H15CC 27 H15CCC 0 36 H25C 32 H25CC 28 H25CCC 0 35 C16C 31 C16CC 27 C16CCC 0 36 C26C 32 C26CC 28 C26CCC 0 39 H16C 35 H16CC 31 H16CCC 0 40 H26C 36 H26CC 32 H26CCC 0 7 C11N 4 C11NP 1 C11NPX 0 8 C21N 4 C21NP 1 C21NPX 0 43 C12C 7 C12CN 4 C12CNP 0 44 C22C 8 C22CN 4 C22CNP 0 45 H12C 43 H12CC 7 H12CCN 0 46 H22C 44 H22CC 8 H22CCN 0 45 C13C 43 C13CC 7 C13CCN 0 46 C23C 44 C23CC 8 C23CCN 0 49 H13C 45 H13CC 43 H13CCC 0 50 H23C 46 H23CC 44 H23CCC 0 49 C14C 45 C14CC 43 C14CCC 0 50 C24C 46 C24CC 44 C24CCC 0 53 H14C 49 H14CC 45 H14CCC 0 54 H24C 50 H24CC 46 H24CCC 0 53 C15C 49 C15CC 45 C15CCC 0 54 C25C 50 C25CC 46 C25CCC 0 57 H15C 53 H15CC 49 H15CCC 0 58 H25C 54 H25CC 50 H25CCC 0 57 C16C 53 C16CC 49 C16CCC 0 58 C26C 54 C26CC 50 C26CCC 0 61 H16C 57 H16CC 53 H16CCC 0 62 H26C 58 H26CC 54 H26CCC 0 30-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:1.2923,.7616,.3514;-1.2923,-.7616,.3514;.6296,2.2648,.9261;1.1816,1.3397,-1.2836;-.6296,-2.2648,.9261;-1.1816,-1.3397,-1.2836;-.0891,3.0382,-.0992;.5578,2.6634,-1.4557;-1.1599,2.8096,-.1097;.018,4.1093,.0777;1.3023,3.4163,-1.7324;-.2009,2.6429,-2.241;.0891,-3.0382,-.0992;-.5578,-2.6634,-1.4557;1.1599,-2.8096,-.1097;-.018,-4.1093,.0777;-1.3023,-3.4163,-1.7324;.2009,-2.6429,-2.241;.3705,2.5063,2.3076;1.9019,.7646,-2.367;1.0792,1.7969,3.2851;1.9014,1.3432,-3.6416;1.8005,1.0502,2.9867;1.3603,2.2581,-3.8215;.8726,2.0461,4.6286;2.6041,.7595,-4.6814;1.4394,1.4869,5.3631;2.5943,1.235,-5.6548;-.0407,3.0037,5.0393;3.3113,-.4157,-4.4944;-.1938,3.1989,6.0915;3.8504,-.8703,-5.3134;-.7536,3.7051,4.0809;3.3198,-.9969,-3.2357;-1.4756,4.4538,4.3838;3.8687,-1.9155,-3.0672;-.5578,3.4655,2.733;2.6302,-.4216,-2.1869;-1.1278,4.026,2.0092;2.6542,-.8927,-1.216;-.3705,-2.5063,2.3076;-1.9019,-.7646,-2.367;-1.0792,-1.7969,3.2851;-1.9014,-1.3432,-3.6416;-1.8005,-1.0502,2.9867;-1.3603,-2.2581,-3.8215;-.8726,-2.0461,4.6286;-2.6041,-.7595,-4.6814;-1.4394,-1.4869,5.3631;-2.5943,-1.235,-5.6548;.0407,-3.0037,5.0393;-3.3113,.4157,-4.4944;.1938,-3.1989,6.0915;-3.8504,.8703,-5.3134;.7536,-3.7051,4.0809;-3.3198,.9969,-3.2357;1.4756,-4.4538,4.3838;-3.8687,1.9155,-3.0672;.5578,-3.4655,2.733;-2.6302,.4216,-2.1869;1.1278,-4.026,2.0092;-2.6542,.8927,-1.216; mem=8Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PEtAm2Ph2_bis_C2_1_PPrelaxedscan.chk #N uhf/sto-3g Opt=(CalcFC,z-matrix) SCF=XQC guess=(mix,always) 1/10=4,18=40,38=1/1,3 2/17=6,18=5,29=3,40=1/2 3/6=3,11=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 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=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 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 PEtAm2Ph2_bis_C2_1_PPrelaxedscan 0 1 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 101 182 Berny optimization. local minimum Step number 101 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.1453529 0.0873859 0.0770116 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:1.3021,.7447,.3162;-1.3021,-.7447,.3162;.7095,2.2474,.9527;1.1682,1.3519,-1.3022;-.7095,-2.2474,.9527;-1.1682,-1.3519,-1.3022;-.0078,3.0727,-.0347;.6081,2.7107,-1.4231;-1.0829,2.8636,-.0389;.1233,4.1342,.1789;1.39,3.4344,-1.6724;-.1519,2.7589,-2.2059;.0078,-3.0727,-.0347;-.6081,-2.7107,-1.4231;1.0829,-2.8636,-.0389;-.1233,-4.1342,.1789;-1.39,-3.4344,-1.6724;.1519,-2.7589,-2.2059;.4884,2.4629,2.3447;1.8651,.7856,-2.4065;1.2085,1.7125,3.2867;1.8872,1.4043,-3.6608;1.9075,.9621,2.947;1.396,2.3528,-3.8066;1.039,1.9244,4.6398;2.5454,.8143,-4.7262;1.606,1.3287,5.3449;2.5406,1.312,-5.6885;.148,2.8836,5.1013;3.2098,-.3902,-4.5755;.0127,3.0415,6.1621;3.7266,-.8403,-5.4113;-.5717,3.6251,4.1816;3.2098,-1.0034,-3.3315;-1.2732,4.3766,4.5233;3.73,-1.9432,-3.1911;-.4112,3.4215,2.8205;2.5592,-.4259,-2.2607;-.9862,4.0154,2.1282;2.5756,-.9183,-1.3;-.4884,-2.4629,2.3447;-1.8651,-.7856,-2.4065;-1.2085,-1.7125,3.2867;-1.8872,-1.4043,-3.6608;-1.9075,-.9621,2.947;-1.396,-2.3528,-3.8066;-1.039,-1.9244,4.6398;-2.5454,-.8143,-4.7262;-1.606,-1.3287,5.3449;-2.5406,-1.312,-5.6885;-.148,-2.8836,5.1013;-3.2098,.3902,-4.5755;-.0127,-3.0415,6.1621;-3.7266,.8403,-5.4113;.5717,-3.6251,4.1816;-3.2098,1.0034,-3.3315;1.2732,-4.3766,4.5233;-3.73,1.9432,-3.1911;.4112,-3.4215,2.8205;-2.5592,.4259,-2.2607;.9862,-4.0154,2.1282;-2.5756,.9183,-1.3; 0.1493660 0.0869080 0.0757010 functional with IExCor= 205 diagonalized for initial guess. = 1.69D-01 ExpMax= 4.68D+02 ExpMxC= 4.68D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 : IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 = 1.000000 1.000000 1.000000 1.000000 (B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(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)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(?A) (?A)|(A)|(A)|(B)|(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)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B) 0.8447 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 141.285 -72.545 182.368 0.000 0.000 314.083 128.432 -83.180 170.570 0.000 0.000 256.334 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 0.13543 -0.13543 0.00600 0.00883 -0.00600 -0.00883 -0.00129 -0.00315 0.00136 -0.00023 0.00104 0.00060 0.00129 0.00315 -0.00136 0.00023 -0.00104 -0.00060 0.00131 0.00295 -0.00411 -0.00502 0.00037 0.00053 0.00509 0.00546 -0.00066 -0.00073 -0.00479 -0.00496 0.00055 0.00056 0.00519 0.00524 -0.00071 -0.00068 -0.00473 -0.00433 0.00049 0.00049 -0.00131 -0.00295 0.00411 0.00502 -0.00037 -0.00053 -0.00509 -0.00546 0.00066 0.00073 0.00479 0.00496 -0.00055 -0.00056 -0.00519 -0.00524 0.00071 0.00068 0.00473 0.00433 -0.00049 -0.00049 122.64107 -122.64107 0.97008 1.42692 -0.97008 -1.42692 -0.72712 -1.77217 3.04205 -0.51935 2.31722 1.34955 0.72712 1.77217 -3.04205 0.51935 -2.31722 -1.34955 0.73885 1.65997 -2.31207 -2.82051 0.81962 1.18155 2.86293 3.07000 -1.47660 -1.64021 -2.68990 -2.78901 1.22071 1.24615 2.91465 2.94371 -1.57986 -1.52985 -2.65655 -2.43222 1.10496 1.10151 -0.73885 -1.65997 2.31207 2.82051 -0.81962 -1.18155 -2.86293 -3.07000 1.47660 1.64021 2.68990 2.78901 -1.22071 -1.24615 -2.91465 -2.94371 1.57986 1.52985 2.65655 2.43222 -1.10496 -1.10151 43.76138 -43.76138 0.34615 0.50916 -0.34615 -0.50916 -0.25945 -0.63235 1.08548 -0.18532 0.82684 0.48155 0.25945 0.63235 -1.08548 0.18532 -0.82684 -0.48155 0.26364 0.59232 -0.82500 -1.00643 0.29246 0.42161 1.02157 1.09545 -0.52689 -0.58527 -0.95982 -0.99519 0.43558 0.44466 1.04002 1.05039 -0.56373 -0.54589 -0.94792 -0.86788 0.39428 0.39305 -0.26364 -0.59232 0.82500 1.00643 -0.29246 -0.42161 -1.02157 -1.09545 0.52689 0.58527 0.95982 0.99519 -0.43558 -0.44466 -1.04002 -1.05039 0.56373 0.54589 0.94792 0.86788 -0.39428 -0.39305 40.90866 -40.90866 0.32358 0.47597 -0.32358 -0.47597 -0.24254 -0.59113 1.01472 -0.17324 0.77294 0.45016 0.24254 0.59113 -1.01472 0.17324 -0.77294 -0.45016 0.24645 0.55370 -0.77122 -0.94082 0.27340 0.39412 0.95497 1.02404 -0.49254 -0.54711 -0.89725 -0.93031 0.40718 0.41567 0.97222 0.98192 -0.52698 -0.51030 -0.88613 -0.81130 0.36858 0.36742 -0.24645 -0.55370 0.77122 0.94082 -0.27340 -0.39412 -0.95497 -1.02404 0.49254 0.54711 0.89725 0.93031 -0.40718 -0.41567 -0.97222 -0.98192 0.52698 0.51030 0.88613 0.81130 -0.36858 -0.36742 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 2.013973 -2.013973 0.066267 0.070313 -0.066267 -0.070313 -0.001714 -0.002875 0.004335 -0.000790 -0.003343 0.000004 0.001714 0.002875 -0.004335 0.000790 0.003343 -0.000004 0.001441 0.000190 -0.012224 -0.010065 -0.005322 -0.001252 0.005565 0.010882 -0.000678 -0.001404 -0.003821 -0.009915 0.000727 -0.000493 0.006658 0.010285 0.000902 -0.000632 -0.006000 -0.010152 0.000621 -0.003602 -0.001441 -0.000190 0.012224 0.010065 0.005322 0.001252 -0.005565 -0.010882 0.000678 0.001404 0.003821 0.009915 -0.000727 0.000493 -0.006658 -0.010285 -0.000902 0.000632 0.006000 0.010152 -0.000621 0.003602 -0.771078 0.771078 -0.007703 -0.004016 0.007703 0.004016 0.003636 -0.000902 -0.003711 0.002635 0.002306 -0.001003 -0.003636 0.000902 0.003711 -0.002635 -0.002306 0.001003 0.004261 -0.003864 -0.001512 -0.001612 -0.006081 -0.002326 0.003830 -0.002813 -0.000685 -0.001025 -0.005178 0.001396 0.000465 0.000497 0.005121 -0.001265 0.000470 0.001956 -0.003290 0.001745 -0.000503 0.003719 -0.004261 0.003864 0.001512 0.001612 0.006081 0.002326 -0.003830 0.002813 0.000685 0.001025 0.005178 -0.001396 -0.000465 -0.000497 -0.005121 0.001265 -0.000470 -0.001956 0.003290 -0.001745 0.000503 -0.003719 -1.242895 1.242895 -0.058564 -0.066297 0.058564 0.066297 -0.001922 0.003777 -0.000624 -0.001845 0.001037 0.000999 0.001922 -0.003777 0.000624 0.001845 -0.001037 -0.000999 -0.005702 0.003674 0.013736 0.011677 0.011403 0.003578 -0.009394 -0.008069 0.001363 0.002429 0.008999 0.008519 -0.001192 -0.000005 -0.011779 -0.009021 -0.001372 -0.001324 0.009291 0.008407 -0.000118 -0.000118 0.005702 -0.003674 -0.013736 -0.011677 -0.011403 -0.003578 0.009394 0.008069 -0.001363 -0.002429 -0.008999 -0.008519 0.001192 0.000005 0.011779 0.009021 0.001372 0.001324 -0.009291 -0.008407 0.000118 0.000118 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 1.440694 -1.440694 0.096227 0.087175 -0.096227 -0.087175 -0.007867 -0.003219 -0.005507 -0.003619 -0.001662 -0.003149 0.007867 0.003219 0.005507 0.003619 0.001662 0.003149 0.008383 0.009737 -0.012504 -0.012171 -0.000243 0.000349 0.016036 0.015435 -0.000690 0.000479 -0.014167 -0.012281 -0.000718 0.000004 0.016092 0.013737 -0.001638 -0.001756 -0.013692 -0.011433 -0.001588 -0.005324 -0.008383 -0.009737 0.012504 0.012171 0.000243 -0.000349 -0.016036 -0.015435 0.000690 -0.000479 0.014167 0.012281 0.000718 -0.000004 -0.016092 -0.013737 0.001638 0.001756 0.013692 0.011433 0.001588 0.005324 0.294518 0.294518 -0.005997 0.024740 -0.005997 0.024740 0.001560 0.002797 0.001573 0.000448 0.000821 0.002640 0.001560 0.002797 0.001573 0.000448 0.000821 0.002640 -0.004433 0.006895 -0.001594 -0.003577 0.000452 0.000048 -0.001146 0.007270 0.000937 0.000379 -0.000264 -0.004877 0.000052 0.000946 -0.001615 0.006621 -0.001285 0.000371 -0.001092 -0.008273 -0.002141 -0.002687 -0.004433 0.006895 -0.001594 -0.003577 0.000452 0.000048 -0.001146 0.007270 0.000937 0.000379 -0.000264 -0.004877 0.000052 0.000946 -0.001615 0.006621 -0.001285 0.000371 -0.001092 -0.008273 -0.002141 -0.002687 0.198473 0.198473 -0.006605 0.023211 -0.006605 0.023211 -0.002144 -0.004739 -0.000286 -0.001292 -0.003623 -0.001843 -0.002144 -0.004739 -0.000286 -0.001292 -0.003623 -0.001843 0.003528 0.008235 0.001684 -0.001653 -0.000793 -0.000262 -0.001025 0.004253 -0.001622 -0.001400 0.000201 -0.003280 -0.000530 -0.000844 -0.000051 0.005482 0.000861 0.000505 0.002335 0.000970 0.001636 0.007575 0.003528 0.008235 0.001684 -0.001653 -0.000793 -0.000262 -0.001025 0.004253 -0.001622 -0.001400 0.000201 -0.003280 -0.000530 -0.000844 -0.000051 0.005482 0.000861 0.000505 0.002335 0.000970 0.001636 0.007575 -0.3178 0.8445 -0.431 -0.2435 0.3666 0.8979 0.9163 0.3903 0.0891 -1.4146 -1.2417 2.6563 -305.812 -268.438 574.251 -109.121 -95.786 204.907 -102.008 -89.541 191.549 1 P 31 0.9163 0.3903 -0.0891 0.2435 -0.3666 0.8979 -0.3178 0.8445 0.431 -2.6563 1.2417 1.4146 -574.251 268.438 305.812 -204.907 95.786 109.121 -191.549 89.541 102.008 2 P 31 -0.5565 0.82 0.1339 0.113 -0.085 0.99 0.8231 0.566 -0.0453 -0.0741 -0.0587 0.1328 -2.857 -2.263 5.12 -1.02 -0.808 1.827 -0.953 -0.755 1.708 3 N 14 0.0986 -0.4197 0.9023 -0.5636 0.7237 0.3982 0.8202 0.5477 0.1652 -0.0744 -0.0591 0.1335 -2.869 -2.28 5.149 -1.024 -0.814 1.837 -0.957 -0.761 1.718 4 N 14 0.8231 0.566 0.0453 -0.113 0.085 0.99 -0.5565 0.82 -0.1339 -0.1328 0.0587 0.0741 -5.12 2.263 2.857 -1.827 0.808 1.02 -1.708 0.755 0.953 5 N 14 0.8202 0.5477 -0.1652 -0.5636 0.7237 -0.3982 -0.0986 0.4197 0.9023 -0.1335 0.0591 0.0744 -5.149 2.28 2.869 -1.837 0.814 1.024 -1.718 0.761 0.957 6 N 14 0.8134 0.5817 -0.0039 -0.1245 0.1807 0.9756 -0.5683 0.793 -0.2194 -0.0073 -0.0025 0.0099 -0.986 -0.338 1.324 -0.352 -0.121 0.472 -0.329 -0.113 0.442 7 C 13 0.7373 0.6649 0.1196 -0.5792 0.531 0.6185 0.3477 -0.5253 0.7766 -0.0053 -0.0029 0.0082 -0.714 -0.391 1.105 -0.255 -0.139 0.394 -0.238 -0.13 0.369 8 C 13 0.4593 0.8847 -0.0793 -0.1309 0.1557 0.9791 0.8786 -0.4393 0.1874 -0.0065 -9.0E-4 0.0074 -3.492 -0.47 3.961 -1.246 -0.168 1.414 -1.165 -0.157 1.321 9 H 1 0.7882 0.552 0.2721 -0.3298 0.0057 0.944 -0.5196 0.8338 -0.1865 -0.0032 -0.002 0.0052 -1.691 -1.072 2.763 -0.603 -0.383 0.986 -0.564 -0.358 0.922 10 H 1 0.9541 0.2938 0.058 -0.2268 0.5823 0.7807 -0.1956 0.758 -0.6222 -0.0038 -0.0019 0.0057 -2.03 -1.016 3.046 -0.724 -0.363 1.087 -0.677 -0.339 1.016 11 H 1 0.6826 0.7241 -0.099 -0.393 0.4779 0.7856 0.6161 -0.4973 0.6108 -0.0037 -0.0014 0.0052 -1.985 -0.77 2.754 -0.708 -0.275 0.983 -0.662 -0.257 0.919 12 H 1 -0.5683 0.793 0.2194 0.1245 -0.1807 0.9756 0.8134 0.5817 0.0039 -0.0099 0.0025 0.0073 -1.324 0.338 0.986 -0.472 0.121 0.352 -0.442 0.113 0.329 13 C 13 -0.3477 0.5253 0.7766 0.5792 -0.531 0.6185 0.7373 0.6649 -0.1196 -0.0082 0.0029 0.0053 -1.105 0.391 0.714 -0.394 0.139 0.255 -0.369 0.13 0.238 14 C 13 0.8786 -0.4393 -0.1874 0.1309 -0.1557 0.9791 0.4593 0.8847 0.0793 -0.0074 9.0E-4 0.0065 -3.961 0.47 3.492 -1.414 0.168 1.246 -1.321 0.157 1.165 15 H 1 -0.5196 0.8338 0.1865 0.3298 -0.0057 0.944 0.7882 0.552 -0.2721 -0.0052 0.002 0.0032 -2.763 1.072 1.691 -0.986 0.383 0.603 -0.922 0.358 0.564 16 H 1 -0.1956 0.758 0.6222 0.2268 -0.5823 0.7807 0.9541 0.2938 -0.058 -0.0057 0.0019 0.0038 -3.046 1.016 2.03 -1.087 0.363 0.724 -1.016 0.339 0.677 17 H 1 0.6161 -0.4973 -0.6108 0.393 -0.4779 0.7856 0.6826 0.7241 0.099 -0.0052 0.0014 0.0037 -2.754 0.77 1.985 -0.983 0.275 0.708 -0.919 0.257 0.662 18 H 1 0.542 -0.4515 0.7088 -0.5344 0.4657 0.7054 0.6486 0.7611 -0.0112 -0.0113 0.0 0.0114 -1.522 -0.002 1.523 -0.543 -0.001 0.544 -0.508 -0.001 0.508 19 C 13 -0.5387 0.8204 -0.1918 -0.6189 -0.2309 0.7508 0.5716 0.5232 0.6321 -0.0122 -0.0045 0.0167 -1.635 -0.609 2.244 -0.583 -0.217 0.801 -0.545 -0.203 0.749 20 C 13 0.8353 0.5497 0.0119 -0.5241 0.8026 -0.2848 -0.1661 0.2317 0.9585 -0.0205 0.0061 0.0144 -2.748 0.813 1.935 -0.98 0.29 0.69 -0.917 0.271 0.645 21 C 13 0.8105 0.5723 0.1245 -0.5575 0.819 -0.1353 -0.1794 0.0403 0.9829 -0.0192 0.0069 0.0123 -2.578 0.932 1.645 -0.92 0.333 0.587 -0.86 0.311 0.549 22 C 13 0.2555 0.9661 0.037 0.9664 -0.2541 -0.0382 0.0275 -0.0455 0.9986 -0.0062 -0.0053 0.0115 -3.295 -2.815 6.11 -1.176 -1.004 2.18 -1.099 -0.939 2.038 23 H 1 -0.2831 0.9581 0.044 0.9591 0.2831 0.0059 0.0068 -0.0438 0.999 -0.0024 -0.0011 0.0036 -1.303 -0.613 1.916 -0.465 -0.219 0.684 -0.435 -0.204 0.639 24 H 1 -0.6884 0.725 -0.0231 0.021 0.0517 0.9984 0.7251 0.6868 -0.0508 -0.0114 -0.0095 0.0208 -1.525 -1.271 2.796 -0.544 -0.454 0.998 -0.509 -0.424 0.933 25 C 13 -0.5691 0.8097 0.1433 -0.1354 -0.2641 0.9549 0.811 0.524 0.26 -0.0129 -0.0103 0.0232 -1.732 -1.379 3.111 -0.618 -0.492 1.11 -0.578 -0.46 1.038 26 C 13 0.2465 0.8817 0.4023 0.9122 -0.0709 -0.4035 0.3273 -0.4664 0.8218 -0.0016 -0.001 0.0027 -0.863 -0.554 1.417 -0.308 -0.198 0.506 -0.288 -0.185 0.473 27 H 1 -0.6726 0.6881 0.2723 0.7385 0.6472 0.1888 0.0463 -0.3281 0.9435 -0.002 -9.0E-4 0.0029 -1.092 -0.473 1.566 -0.39 -0.169 0.559 -0.364 -0.158 0.522 28 H 1 0.69 0.7238 0.0013 0.2695 -0.2587 0.9276 0.6718 -0.6397 -0.3736 -0.0187 0.0089 0.0098 -2.507 1.19 1.317 -0.895 0.425 0.47 -0.836 0.397 0.439 29 C 13 0.8231 0.5283 0.2086 -0.5661 0.7927 0.2263 -0.0458 -0.3043 0.9515 -0.019 0.0092 0.0098 -2.554 1.239 1.315 -0.911 0.442 0.469 -0.852 0.413 0.439 30 C 13 0.0823 0.3078 0.9479 0.6732 0.6841 -0.2806 0.7348 -0.6613 0.1509 -0.0014 0.0 0.0014 -0.725 -0.013 0.738 -0.259 -0.005 0.263 -0.242 -0.004 0.246 31 H 1 0.6948 -0.2952 -0.6558 0.6328 0.6843 0.3624 -0.3418 0.6668 -0.6622 -0.0014 1.0E-4 0.0013 -0.74 0.029 0.712 -0.264 0.01 0.254 -0.247 0.01 0.237 32 H 1 0.3326 -0.3035 0.8929 -0.6042 0.6584 0.4489 0.7241 0.6887 -0.0356 -0.0124 -0.0097 0.022 -1.659 -1.299 2.958 -0.592 -0.463 1.055 -0.553 -0.433 0.987 33 C 13 0.0872 -0.5433 0.835 -0.5958 0.6433 0.4808 0.7984 0.5394 0.2676 -0.0119 -0.0099 0.0218 -1.596 -1.327 2.923 -0.57 -0.474 1.043 -0.532 -0.443 0.975 34 C 13 0.3711 -0.0776 0.9253 0.5878 0.791 -0.1695 0.7188 -0.6069 -0.3392 -0.002 -9.0E-4 0.0029 -1.045 -0.497 1.543 -0.373 -0.177 0.55 -0.349 -0.166 0.515 35 H 1 0.6615 0.3768 -0.6484 0.6058 0.2411 0.7582 -0.442 0.8944 0.0688 -0.002 -9.0E-4 0.0029 -1.065 -0.463 1.527 -0.38 -0.165 0.545 -0.355 -0.154 0.509 36 H 1 0.7392 0.673 -0.0276 0.4996 -0.5204 0.6925 -0.4517 0.5257 0.7209 -0.0184 0.0067 0.0117 -2.473 0.905 1.567 -0.882 0.323 0.559 -0.825 0.302 0.523 37 C 13 0.8519 0.464 0.243 -0.2231 0.7412 -0.6331 -0.4739 0.4851 0.7349 -0.0187 0.0044 0.0144 -2.515 0.585 1.93 -0.897 0.209 0.689 -0.839 0.195 0.644 38 C 13 0.3551 -0.4821 0.8009 0.6635 0.7335 0.1474 0.6586 -0.4791 -0.5803 -0.0021 -0.0016 0.0037 -1.095 -0.859 1.954 -0.391 -0.307 0.697 -0.365 -0.287 0.652 39 H 1 0.6352 0.6306 -0.446 0.6856 -0.1944 0.7016 -0.3557 0.7514 0.5558 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-0.0036 -0.0015 0.0051 -1.932 -0.798 2.73 -0.689 -0.285 0.974 -0.644 -0.266 0.91 12 H 1 -0.5385 0.8211 0.1892 0.107 -0.1561 0.9819 0.8358 0.549 -0.0038 -0.0098 0.0026 0.0073 -1.32 0.345 0.975 -0.471 0.123 0.348 -0.44 0.115 0.325 13 C 13 -0.3466 0.5593 0.753 0.5568 -0.5234 0.645 0.7549 0.6429 -0.13 -0.0082 0.0028 0.0055 -1.105 0.371 0.733 -0.394 0.133 0.262 -0.368 0.124 0.245 14 C 13 0.8634 -0.4787 -0.1595 0.1084 -0.1326 0.9852 0.4928 0.8679 0.0626 -0.0075 0.001 0.0065 -4.007 0.539 3.468 -1.43 0.193 1.237 -1.337 0.18 1.157 15 H 1 -0.4936 0.8566 0.1502 0.3169 0.0163 0.9483 0.8099 0.5156 -0.2795 -0.0052 0.002 0.0031 -2.765 1.09 1.675 -0.987 0.389 0.598 -0.922 0.364 0.559 16 H 1 -0.1632 0.7823 0.6011 0.2078 -0.5683 0.7961 0.9645 0.2548 -0.0698 -0.0058 0.002 0.0038 -3.094 1.059 2.036 -1.104 0.378 0.726 -1.032 0.353 0.679 17 H 1 0.5989 -0.5374 -0.5938 0.3781 -0.4639 0.8011 0.706 0.7043 0.0746 -0.0051 0.0015 0.0036 -2.73 0.798 1.932 -0.974 0.285 0.689 -0.91 0.266 0.644 18 H 1 0.5581 -0.4841 0.674 -0.5139 0.4361 0.7387 0.6515 0.7586 0.0054 -0.0115 -3.0E-4 0.0118 -1.547 -0.034 1.581 -0.552 -0.012 0.564 -0.516 -0.011 0.527 19 C 13 -0.498 0.8468 -0.1871 -0.6575 -0.228 0.7181 0.5654 0.4806 0.6703 -0.0121 -0.0049 0.017 -1.623 -0.661 2.284 -0.579 -0.236 0.815 -0.541 -0.221 0.762 20 C 13 0.8425 0.5387 0.0047 -0.5222 0.8187 -0.2389 -0.1325 0.1988 0.971 -0.0212 0.0065 0.0148 -2.849 0.869 1.981 -1.017 0.31 0.707 -0.95 0.29 0.661 21 C 13 0.8408 0.5271 0.1237 -0.5179 0.8496 -0.0998 -0.1577 0.0199 0.9873 -0.0184 0.0065 0.0119 -2.473 0.876 1.597 -0.883 0.313 0.57 -0.825 0.292 0.533 22 C 13 0.2082 0.9764 0.0572 0.9761 -0.2036 -0.0765 0.063 -0.0717 0.9954 -0.0061 -0.0052 0.0114 -3.273 -2.801 6.074 -1.168 -0.999 2.167 -1.092 -0.934 2.026 23 H 1 -0.2039 0.9757 0.0807 0.9789 0.2045 9.0E-4 0.0156 -0.0792 0.9967 -0.0024 -0.0011 0.0036 -1.289 -0.609 1.897 -0.46 -0.217 0.677 -0.43 -0.203 0.633 24 H 1 -0.6737 0.7383 0.0325 0.0527 0.0041 0.9986 0.7371 0.6745 -0.0416 -0.0116 -0.0097 0.0213 -1.552 -1.301 2.854 -0.554 -0.464 1.018 -0.518 -0.434 0.952 25 C 13 -0.5284 0.8362 0.1466 -0.142 -0.2573 0.9558 0.837 0.4843 0.2547 -0.0124 -0.0098 0.0222 -1.66 -1.315 2.975 -0.592 -0.469 1.062 -0.554 -0.439 0.992 26 C 13 0.2523 0.8645 0.4347 0.9057 -0.0528 -0.4205 0.3406 -0.4998 0.7964 -0.0016 -0.0011 0.0027 -0.866 -0.58 1.446 -0.309 -0.207 0.516 -0.289 -0.193 0.482 27 H 1 -0.6382 0.7116 0.2937 0.7685 0.6117 0.1879 0.046 -0.3456 0.9373 -0.002 -9.0E-4 0.0028 -1.046 -0.467 1.513 -0.373 -0.167 0.54 -0.349 -0.156 0.505 28 H 1 0.7008 0.7133 0.0135 0.28 -0.2925 0.9143 0.6561 -0.6369 -0.4047 -0.019 0.009 0.0099 -2.548 1.214 1.334 -0.909 0.433 0.476 -0.85 0.405 0.445 29 C 13 0.8436 0.4932 0.2122 -0.5309 0.8253 0.1924 -0.0802 -0.275 0.9581 -0.0183 0.0089 0.0094 -2.452 1.191 1.261 -0.875 0.425 0.45 -0.818 0.397 0.421 30 C 13 0.0884 0.2643 0.9604 0.6835 0.6852 -0.2515 0.7245 -0.6787 0.1201 -0.0014 0.0 0.0014 -0.726 -0.022 0.748 -0.259 -0.008 0.267 -0.242 -0.007 0.25 31 H 1 0.692 -0.2846 -0.6634 0.6421 0.6626 0.3855 -0.3298 0.6928 -0.6413 -0.0013 1.0E-4 0.0013 -0.706 0.029 0.677 -0.252 0.01 0.242 -0.236 0.01 0.226 32 H 1 0.3545 -0.3453 0.869 -0.5779 0.6497 0.4939 0.7351 0.6772 -0.0308 -0.0126 -0.0098 0.0224 -1.684 -1.321 3.005 -0.601 -0.471 1.072 -0.562 -0.44 1.002 33 C 13 0.0782 -0.568 0.8193 -0.5666 0.6508 0.5053 0.8203 0.5037 0.271 -0.0114 -0.0094 0.0208 -1.532 -1.26 2.792 -0.547 -0.449 0.996 -0.511 -0.42 0.931 34 C 13 0.3869 -0.1225 0.9139 0.6048 0.7819 -0.1512 0.6961 -0.6113 -0.3766 -0.002 -9.0E-4 0.0029 -1.059 -0.506 1.566 -0.378 -0.181 0.559 -0.353 -0.169 0.522 35 H 1 0.6773 0.375 -0.633 0.6129 0.1884 0.7674 -0.407 0.9077 0.1022 -0.002 -8.0E-4 0.0028 -1.051 -0.437 1.488 -0.375 -0.156 0.531 -0.351 -0.146 0.496 36 H 1 0.7563 0.6536 -0.0285 0.5008 -0.5504 0.668 -0.421 0.5194 0.7436 -0.0182 0.0066 0.0116 -2.44 0.88 1.56 -0.871 0.314 0.557 -0.814 0.294 0.52 37 C 13 0.8702 0.4306 0.2392 -0.2063 0.7596 -0.6168 -0.4474 0.4874 0.7498 -0.0182 0.0041 0.0141 -2.443 0.547 1.897 -0.872 0.195 0.677 -0.815 0.182 0.633 38 C 13 0.3847 -0.4871 0.784 0.6764 0.7267 0.1196 0.628 -0.4844 -0.6091 -0.002 -0.0016 0.0037 -1.094 -0.86 1.953 -0.39 -0.307 0.697 -0.365 -0.287 0.652 39 H 1 0.6765 0.605 -0.42 0.6645 -0.2555 0.7023 -0.3176 0.7541 0.5748 -0.0072 -0.0048 0.012 -3.822 -2.555 6.377 -1.364 -0.912 2.276 -1.275 -0.852 2.127 40 H 1 0.6515 0.7586 -0.0054 0.5139 -0.4361 0.7387 -0.5581 0.4841 0.674 -0.0118 3.0E-4 0.0115 -1.581 0.034 1.547 -0.564 0.012 0.552 -0.527 0.011 0.516 41 C 13 -0.5654 -0.4806 0.6703 0.6575 0.228 0.7181 -0.498 0.8468 0.1871 -0.017 0.0049 0.0121 -2.284 0.661 1.623 -0.815 0.236 0.579 -0.762 0.221 0.541 42 C 13 0.1325 -0.1988 0.971 -0.5222 0.8187 0.2389 0.8425 0.5387 -0.0047 -0.0148 -0.0065 0.0212 -1.981 -0.869 2.849 -0.707 -0.31 1.017 -0.661 -0.29 0.95 43 C 13 0.1577 -0.0199 0.9873 -0.5179 0.8496 0.0998 0.8408 0.5271 -0.1237 -0.0119 -0.0065 0.0184 -1.597 -0.876 2.473 -0.57 -0.313 0.883 -0.533 -0.292 0.825 44 C 13 -0.063 0.0717 0.9954 0.9761 -0.2036 0.0765 0.2082 0.9764 -0.0572 -0.0114 0.0052 0.0061 -6.074 2.801 3.273 -2.167 0.999 1.168 -2.026 0.934 1.092 45 H 1 -0.0156 0.0792 0.9967 0.9789 0.2045 -9.0E-4 -0.2039 0.9757 -0.0807 -0.0036 0.0011 0.0024 -1.897 0.609 1.289 -0.677 0.217 0.46 -0.633 0.203 0.43 46 H 1 0.7371 0.6745 0.0416 -0.0527 -0.0041 0.9986 -0.6737 0.7383 -0.0325 -0.0213 0.0097 0.0116 -2.854 1.301 1.552 -1.018 0.464 0.554 -0.952 0.434 0.518 47 C 13 0.837 0.4843 -0.2547 0.142 0.2573 0.9558 -0.5284 0.8362 -0.1466 -0.0222 0.0098 0.0124 -2.975 1.315 1.66 -1.062 0.469 0.592 -0.992 0.439 0.554 48 C 13 -0.3406 0.4998 0.7964 0.9057 -0.0528 0.4205 0.2523 0.8645 -0.4347 -0.0027 0.0011 0.0016 -1.446 0.58 0.866 -0.516 0.207 0.309 -0.482 0.193 0.289 49 H 1 -0.046 0.3456 0.9373 0.7685 0.6117 -0.1879 -0.6382 0.7116 -0.2937 -0.0028 9.0E-4 0.002 -1.513 0.467 1.046 -0.54 0.167 0.373 -0.505 0.156 0.349 50 H 1 0.6561 -0.6369 0.4047 -0.28 0.2925 0.9143 0.7008 0.7133 -0.0135 -0.0099 -0.009 0.019 -1.334 -1.214 2.548 -0.476 -0.433 0.909 -0.445 -0.405 0.85 51 C 13 0.0802 0.275 0.9581 -0.5309 0.8253 -0.1924 0.8436 0.4932 -0.2122 -0.0094 -0.0089 0.0183 -1.261 -1.191 2.452 -0.45 -0.425 0.875 -0.421 -0.397 0.818 52 C 13 0.7245 -0.6787 -0.1201 0.6835 0.6852 0.2515 -0.0884 -0.2643 0.9604 -0.0014 0.0 0.0014 -0.748 0.022 0.726 -0.267 0.008 0.259 -0.25 0.007 0.242 53 H 1 -0.3298 0.6928 0.6413 0.6421 0.6626 -0.3855 0.692 -0.2846 0.6634 -0.0013 -1.0E-4 0.0013 -0.677 -0.029 0.706 -0.242 -0.01 0.252 -0.226 -0.01 0.236 54 H 1 0.7351 0.6772 0.0308 -0.5779 0.6497 -0.4939 -0.3545 0.3453 0.869 -0.0224 0.0098 0.0126 -3.005 1.321 1.684 -1.072 0.471 0.601 -1.002 0.44 0.562 55 C 13 0.8203 0.5037 -0.271 -0.5666 0.6508 -0.5053 -0.0782 0.568 0.8193 -0.0208 0.0094 0.0114 -2.792 1.26 1.532 -0.996 0.449 0.547 -0.931 0.42 0.511 56 C 13 0.6961 -0.6113 0.3766 0.6048 0.7819 0.1512 -0.3869 0.1225 0.9139 -0.0029 9.0E-4 0.002 -1.566 0.506 1.059 -0.559 0.181 0.378 -0.522 0.169 0.353 57 H 1 -0.407 0.9077 -0.1022 -0.6129 -0.1884 0.7674 0.6773 0.375 0.633 -0.0028 8.0E-4 0.002 -1.488 0.437 1.051 -0.531 0.156 0.375 -0.496 0.146 0.351 58 H 1 0.421 -0.5194 0.7436 -0.5008 0.5504 0.668 0.7563 0.6536 0.0285 -0.0116 -0.0066 0.0182 -1.56 -0.88 2.44 -0.557 -0.314 0.871 -0.52 -0.294 0.814 59 C 13 0.4474 -0.4874 0.7498 -0.2063 0.7596 0.6168 0.8702 0.4306 -0.2392 -0.0141 -0.0041 0.0182 -1.897 -0.547 2.443 -0.677 -0.195 0.872 -0.633 -0.182 0.815 60 C 13 0.628 -0.4844 0.6091 0.6764 0.7267 -0.1196 -0.3847 0.4871 0.784 -0.0037 0.0016 0.002 -1.953 0.86 1.094 -0.697 0.307 0.39 -0.652 0.287 0.365 61 H 1 (?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?A)|(?A)|(?G)|(?G)|(?A)|(?A)|(?H)|(?H)|(?H)|(?H)|(?I)|(?I)|(?I)|(?I)|Beta|Orbitals: (?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?A)|(?A)|(?G)|(?G)|(?A)|(?A)|(?H)|(?H)|(?H)|(?H)|(?I)|(?I)|(?I)|(?I)|Unable|to|determine|electronic|state:|an|orbital|has|unidentified|symmetry.|Alpha|occ.|eigenvalues|--|-78.96683|-78.95906|-15.30434|-15.30300|-15.30295|Alpha|occ.|eigenvalues|--|-15.30152|-11.09216|-11.09206|-11.09042|-11.09020|Alpha|occ.|eigenvalues|--|-11.07794|-11.07755|-11.07746|-11.07717|-11.02891|Alpha|occ.|eigenvalues|--|-11.02878|-11.02857|-11.02830|-11.02815|-11.02794|Alpha|occ.|eigenvalues|--|-11.02729|-11.02664|-11.01469|-11.01448|-11.01426|Alpha|occ.|eigenvalues|--|-11.01399|-11.01332|-11.01331|-11.01286|-11.01279|Alpha|occ.|eigenvalues|--|-11.01167|-11.01121|-11.01114|-11.01067|-7.28324|Alpha|occ.|eigenvalues|--|-7.27126|-5.12016|-5.10261|-5.10017|-5.09673|Alpha|occ.|eigenvalues|--|-5.09598|-5.07671|-1.20082|-1.19315|-1.14389|Alpha|occ.|eigenvalues|--|-1.14024|-1.08595|-1.08531|-1.06519|-1.06354|Alpha|occ.|eigenvalues|--|-0.97927|-0.97810|-0.95649|-0.95605|-0.95534|Alpha|occ.|eigenvalues|--|-0.95473|-0.92543|-0.92529|-0.92066|-0.91181|Alpha|occ.|eigenvalues|--|-0.80909|-0.80830|-0.79523|-0.78354|-0.76538|Alpha|occ.|eigenvalues|--|-0.76319|-0.76203|-0.76179|-0.72770|-0.72687|Alpha|occ.|eigenvalues|--|-0.70049|-0.68549|-0.66059|-0.64757|-0.64679|Alpha|occ.|eigenvalues|--|-0.64538|-0.62779|-0.62317|-0.60282|-0.60106|Alpha|occ.|eigenvalues|--|-0.58097|-0.58035|-0.56733|-0.56666|-0.56641|Alpha|occ.|eigenvalues|--|-0.56492|-0.55510|-0.54824|-0.53462|-0.53234|Alpha|occ.|eigenvalues|--|-0.53217|-0.53113|-0.53090|-0.52619|-0.52008|Alpha|occ.|eigenvalues|--|-0.51964|-0.48397|-0.47402|-0.46883|-0.46846|Alpha|occ.|eigenvalues|--|-0.46716|-0.46521|-0.46066|-0.45978|-0.45041|Alpha|occ.|eigenvalues|--|-0.44624|-0.43406|-0.43314|-0.43163|-0.43067|Alpha|occ.|eigenvalues|--|-0.42001|-0.41416|-0.41244|-0.37972|-0.36087|Alpha|occ.|eigenvalues|--|-0.35691|-0.34726|-0.33424|-0.28446|-0.28353|Alpha|occ.|eigenvalues|--|-0.28235|-0.28195|-0.27524|-0.23603|-0.22111|Alpha|occ.|eigenvalues|--|-0.21035|-0.16526|Alpha|virt.|eigenvalues|--|0.22839|0.27314|0.27451|0.27526|0.27628|Alpha|virt.|eigenvalues|--|0.28187|0.28577|0.28616|0.30760|0.38256|Alpha|virt.|eigenvalues|--|0.40580|0.46312|0.48583|0.51370|0.51521|Alpha|virt.|eigenvalues|--|0.51563|0.51728|0.55459|0.55890|0.56756|Alpha|virt.|eigenvalues|--|0.56981|0.60334|0.60526|0.62140|0.62429|Alpha|virt.|eigenvalues|--|0.62773|0.62867|0.63766|0.64407|0.66005|Alpha|virt.|eigenvalues|--|0.66729|0.67785|0.67837|0.68340|0.68422|Alpha|virt.|eigenvalues|--|0.68628|0.69265|0.71505|0.72350|0.72646|Alpha|virt.|eigenvalues|--|0.72707|0.73947|0.74316|0.74828|0.74855|Alpha|virt.|eigenvalues|--|0.75134|0.75294|0.76525|0.77010|0.77719|Alpha|virt.|eigenvalues|--|0.77784|0.78538|0.78735|0.79109|0.79184|Alpha|virt.|eigenvalues|--|0.89556|0.89595|0.89817|0.89868|0.90079|Alpha|virt.|eigenvalues|--|0.90138|0.90284|0.90317|0.91598|0.91633|Alpha|virt.|eigenvalues|--|0.91941|0.91956|0.92839|0.92904|0.93539|Alpha|virt.|eigenvalues|--|0.93592|1.10678|1.10688|1.10846|1.10864|Alpha|virt.|eigenvalues|--|1.16463|1.16472|1.16640|1.16652|Beta|occ.|eigenvalues|--|-78.96683|-78.95906|-15.30434|-15.30300|-15.30295|Beta|occ.|eigenvalues|--|-15.30152|-11.09216|-11.09206|-11.09042|-11.09020|Beta|occ.|eigenvalues|--|-11.07794|-11.07755|-11.07746|-11.07717|-11.02891|Beta|occ.|eigenvalues|--|-11.02878|-11.02857|-11.02830|-11.02815|-11.02794|Beta|occ.|eigenvalues|--|-11.02729|-11.02664|-11.01469|-11.01448|-11.01426|Beta|occ.|eigenvalues|--|-11.01399|-11.01332|-11.01331|-11.01286|-11.01279|Beta|occ.|eigenvalues|--|-11.01167|-11.01121|-11.01114|-11.01067|-7.28324|Beta|occ.|eigenvalues|--|-7.27126|-5.12016|-5.10261|-5.10017|-5.09673|Beta|occ.|eigenvalues|--|-5.09598|-5.07671|-1.20082|-1.19315|-1.14389|Beta|occ.|eigenvalues|--|-1.14024|-1.08595|-1.08531|-1.06519|-1.06354|Beta|occ.|eigenvalues|--|-0.97927|-0.97810|-0.95649|-0.95605|-0.95534|Beta|occ.|eigenvalues|--|-0.95473|-0.92543|-0.92529|-0.92066|-0.91181|Beta|occ.|eigenvalues|--|-0.80909|-0.80830|-0.79523|-0.78354|-0.76538|Beta|occ.|eigenvalues|--|-0.76319|-0.76203|-0.76179|-0.72770|-0.72687|Beta|occ.|eigenvalues|--|-0.70049|-0.68549|-0.66059|-0.64757|-0.64679|Beta|occ.|eigenvalues|--|-0.64538|-0.62779|-0.62317|-0.60282|-0.60106|Beta|occ.|eigenvalues|--|-0.58097|-0.58035|-0.56733|-0.56666|-0.56641|Beta|occ.|eigenvalues|--|-0.56492|-0.55510|-0.54824|-0.53462|-0.53234|Beta|occ.|eigenvalues|--|-0.53217|-0.53113|-0.53090|-0.52619|-0.52008|Beta|occ.|eigenvalues|--|-0.51964|-0.48397|-0.47402|-0.46883|-0.46846|Beta|occ.|eigenvalues|--|-0.46716|-0.46521|-0.46066|-0.45978|-0.45041|Beta|occ.|eigenvalues|--|-0.44624|-0.43406|-0.43314|-0.43163|-0.43067|Beta|occ.|eigenvalues|--|-0.42001|-0.41416|-0.41244|-0.37972|-0.36087|Beta|occ.|eigenvalues|--|-0.35691|-0.34726|-0.33424|-0.28446|-0.28353|Beta|occ.|eigenvalues|--|-0.28235|-0.28195|-0.27524|-0.23603|-0.22111|Beta|occ.|eigenvalues|--|-0.21035|-0.16526|Beta|virt.|eigenvalues|--|0.22839|0.27314|0.27451|0.27526|0.27628|Beta|virt.|eigenvalues|--|0.28187|0.28577|0.28616|0.30760|0.38256|Beta|virt.|eigenvalues|--|0.40580|0.46312|0.48583|0.51370|0.51521|Beta|virt.|eigenvalues|--|0.51563|0.51728|0.55459|0.55890|0.56756|Beta|virt.|eigenvalues|--|0.56981|0.60334|0.60526|0.62140|0.62429|Beta|virt.|eigenvalues|--|0.62773|0.62867|0.63766|0.64407|0.66005|Beta|virt.|eigenvalues|--|0.66729|0.67785|0.67837|0.68340|0.68422|Beta|virt.|eigenvalues|--|0.68628|0.69265|0.71505|0.72350|0.72646|Beta|virt.|eigenvalues|--|0.72707|0.73947|0.74316|0.74828|0.74855|Beta|virt.|eigenvalues|--|0.75134|0.75294|0.76525|0.77010|0.77719|Beta|virt.|eigenvalues|--|0.77784|0.78538|0.78735|0.79109|0.79184|Beta|virt.|eigenvalues|--|0.89556|0.89595|0.89817|0.89868|0.90079|Beta|virt.|eigenvalues|--|0.90138|0.90284|0.90317|0.91598|0.91633|Beta|virt.|eigenvalues|--|0.91941|0.91956|0.92839|0.92904|0.93539|Beta|virt.|eigenvalues|--|0.93592|1.10678|1.10688|1.10846|1.10864|Beta|virt.|eigenvalues|--|1.16463|1.16472|1.16640|1.16652|Condensed|to|atoms|(all|electrons):|Mulliken|atomic|charges:|1|1|P|0.585738|2|P|0.585738|3|N|-0.431035|4|N|-0.433596|5|N|-0.431035|6|N|-0.433596|7|C|-0.015359|8|C|-0.012076|9|H|0.054916|10|H|0.070074|11|H|0.060847|12|H|0.068277|13|C|-0.015359|14|C|-0.012076|15|H|0.054916|16|H|0.070074|17|H|0.060847|18|H|0.068277|19|C|0.107105|20|C|0.113545|21|C|-0.095047|22|C|-0.092763|23|H|0.056039|24|H|0.059835|25|C|-0.052241|26|C|-0.051953|27|H|0.063766|28|H|0.061909|29|C|-0.082176|30|C|-0.084145|31|H|0.058696|32|H|0.057748|33|C|-0.053523|34|C|-0.053882|35|H|0.061911|36|H|0.060559|37|C|-0.093390|38|C|-0.098773|39|H|0.058429|40|H|0.050562|41|C|0.107105|42|C|0.113545|43|C|-0.095047|44|C|-0.092763|45|H|0.056039|46|H|0.059835|47|C|-0.052241|48|C|-0.051953|49|H|0.063766|50|H|0.061909|51|C|-0.082176|52|C|-0.084145|53|H|0.058696|54|H|0.057748|55|C|-0.053523|56|C|-0.053882|57|H|0.061911|58|H|0.060559|59|C|-0.093390|60|C|-0.098773|61|H|0.058429|62|H|0.050562|Sum|of|Mulliken|charges=|0.00000|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.585738|2|P|0.585738|3|N|-0.431035|4|N|-0.433596|5|N|-0.431035|6|N|-0.433596|7|C|0.109631|8|C|0.117049|9|H|0.000000|10|H|0.000000|11|H|0.000000|12|H|0.000000|13|C|0.109631|14|C|0.117049|15|H|0.000000|16|H|0.000000|17|H|0.000000|18|H|0.000000|19|C|0.107105|20|C|0.113545|21|C|-0.039008|22|C|-0.032928|23|H|0.000000|24|H|0.000000|25|C|0.011525|26|C|0.009956|27|H|0.000000|28|H|0.000000|29|C|-0.023479|30|C|-0.026397|31|H|0.000000|32|H|0.000000|33|C|0.008388|34|C|0.006678|35|H|0.000000|36|H|0.000000|37|C|-0.034961|38|C|-0.048211|39|H|0.000000|40|H|0.000000|41|C|0.107105|42|C|0.113545|43|C|-0.039008|44|C|-0.032928|45|H|0.000000|46|H|0.000000|47|C|0.011525|48|C|0.009956|49|H|0.000000|50|H|0.000000|51|C|-0.023479|52|C|-0.026397|53|H|0.000000|54|H|0.000000|55|C|0.008388|56|C|0.006678|57|H|0.000000|58|H|0.000000|59|C|-0.034961|60|C|-0.048211|61|H|0.000000|62|H|0.000000|Sum|of|Mulliken|charges=|0.00000|Atomic-Atomic|Spin|Densities.|1|2|3|4|5|6|1|P|0.910740|0.000000|-0.034647|-0.035941|-0.000316|-0.000246|2|P|0.000000|-0.910740|0.000316|0.000246|0.034647|0.035941|3|N|-0.034647|0.000316|0.067233|0.001092|0.000000|0.000000|4|N|-0.035941|0.000246|0.001092|0.070295|0.000000|0.000000|5|N|-0.000316|0.034647|0.000000|0.000000|-0.067233|-0.001092|6|N|-0.000246|0.035941|0.000000|0.000000|-0.001092|-0.070295|7|C|-0.001560|0.000061|-0.000024|0.000151|0.000000|0.000000|8|C|-0.000788|0.000018|0.000068|0.000121|0.000000|-0.000001|9|H|0.000626|-0.000084|-0.000547|-0.000102|0.000000|0.000000|10|H|0.000024|0.000000|-0.000149|-0.000005|0.000000|0.000000|11|H|0.000191|0.000000|-0.000110|-0.000428|0.000000|0.000000|12|H|0.000172|-0.000009|-0.000003|-0.000424|0.000000|0.000000|13|C|-0.000061|0.001560|0.000000|0.000000|0.000024|-0.000151|14|C|-0.000018|0.000788|0.000000|0.000001|-0.000068|-0.000121|15|H|0.000084|-0.000626|0.000000|0.000000|0.000547|0.000102|16|H|0.000000|-0.000024|0.000000|0.000000|0.000149|0.000005|17|H|0.000000|-0.000191|0.000000|0.000000|0.000110|0.000428|18|H|0.000009|-0.000172|0.000000|0.000000|0.000003|0.000424|19|C|-0.001161|0.000021|0.000264|0.000006|0.000000|0.000000|20|C|-0.001476|-0.000002|0.000012|0.000010|0.000000|0.000001|21|C|0.000251|-0.000012|-0.000226|0.000000|0.000000|0.000000|22|C|0.000051|0.000000|0.000000|-0.000189|0.000000|0.000000|23|H|-0.000196|0.000001|-0.000020|0.000001|0.000000|0.000000|24|H|0.000000|0.000000|0.000000|0.000009|0.000000|0.000000|25|C|0.000001|0.000000|0.000001|0.000000|0.000000|0.000000|26|C|0.000000|0.000000|0.000000|-0.000001|0.000000|0.000000|27|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|28|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|29|C|0.000000|0.000000|0.000001|0.000000|0.000000|0.000000|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0.000000|58|H|0.000000|0.000150|0.000000|0.001784|0.000000|-0.000018|59|C|-0.000174|0.000000|-0.000021|0.000000|0.020287|0.000000|60|C|0.000000|0.000328|0.000000|-0.000018|0.000000|0.018580|61|H|0.000014|0.000000|0.000001|0.000000|-0.000109|0.000000|62|H|0.000000|0.000023|0.000000|0.000000|0.000000|-0.000175|61|62|1|P|0.000000|-0.000001|2|P|0.000000|0.000244|3|N|0.000000|0.000000|4|N|0.000000|0.000000|5|N|-0.000006|-0.000001|6|N|0.000000|0.000004|7|C|0.000000|0.000000|8|C|0.000000|0.000000|9|H|0.000000|-0.000002|10|H|0.000000|0.000000|11|H|0.000000|0.000000|12|H|0.000000|0.000000|13|C|0.000003|0.000000|14|C|0.000000|0.000000|15|H|0.000003|0.000000|16|H|0.000010|0.000000|17|H|0.000000|0.000000|18|H|0.000000|0.000000|19|C|0.000000|0.000000|20|C|0.000000|0.000000|21|C|0.000000|0.000000|22|C|0.000000|0.000000|23|H|0.000000|0.000000|24|H|0.000000|0.000000|25|C|0.000000|0.000000|26|C|0.000000|0.000000|27|H|0.000000|0.000000|28|H|0.000000|0.000000|29|C|0.000000|0.000000|30|C|0.000000|0.000000|31|H|0.000000|0.000000|32|H|0.000000|0.000000|33|C|0.000000|0.000000|34|C|0.000000|0.000000|35|H|0.000000|0.000000|36|H|0.000000|0.000000|37|C|0.000000|0.000000|38|C|0.000000|0.000000|39|H|0.000000|0.000000|40|H|0.000000|0.000000|41|C|0.000008|0.000000|42|C|0.000000|-0.000007|43|C|0.000001|0.000000|44|C|0.000000|0.000003|45|H|0.000000|0.000000|46|H|0.000000|0.000000|47|C|0.000000|0.000000|48|C|0.000000|0.000000|49|H|0.000000|0.000000|50|H|0.000000|0.000000|51|C|0.000000|0.000000|52|C|0.000000|0.000000|53|H|0.000000|0.000000|54|H|0.000000|0.000000|55|C|0.000014|0.000000|56|C|0.000000|0.000023|57|H|0.000001|0.000000|58|H|0.000000|0.000000|59|C|-0.000109|0.000000|60|C|0.000000|-0.000175|61|H|-0.001299|0.000000|62|H|0.000000|-0.001283|Mulliken|atomic|spin|densities:|1|1|P|0.836035|2|P|-0.836035|3|N|0.033072|4|N|0.034562|5|N|-0.033072|6|N|-0.034562|7|C|-0.004934|8|C|-0.008273|9|H|0.002952|10|H|-0.000351|11|H|0.002293|12|H|0.001390|13|C|0.004934|14|C|0.008273|15|H|-0.002952|16|H|0.000351|17|H|-0.002293|18|H|-0.001390|19|C|0.011991|20|C|0.014800|21|C|-0.017342|22|C|-0.021033|23|H|0.000907|24|H|0.001461|25|C|0.024892|26|C|0.026797|27|H|-0.001835|28|H|-0.002021|29|C|-0.021405|30|C|-0.022084|31|H|0.001527|32|H|0.001563|33|C|0.025642|34|C|0.025617|35|H|-0.001944|36|H|-0.001897|37|C|-0.019920|38|C|-0.018160|39|H|0.001373|40|H|0.001195|41|C|-0.011991|42|C|-0.014800|43|C|0.017342|44|C|0.021033|45|H|-0.000907|46|H|-0.001461|47|C|-0.024892|48|C|-0.026797|49|H|0.001835|50|H|0.002021|51|C|0.021405|52|C|0.022084|53|H|-0.001527|54|H|-0.001563|55|C|-0.025642|56|C|-0.025617|57|H|0.001944|58|H|0.001897|59|C|0.019920|60|C|0.018160|61|H|-0.001373|62|H|-0.001195|Sum|of|Mulliken|spin|densities=|0.00000|APT|atomic|charges:|1|1|P|0.801507|2|P|0.801507|3|N|-0.987886|4|N|-0.994001|5|N|-0.987887|6|N|-0.994001|7|C|0.231669|8|C|0.238361|9|H|-0.052597|10|H|-0.010243|11|H|-0.041895|12|H|-0.024666|13|C|0.231669|14|C|0.238361|15|H|-0.052597|16|H|-0.010243|17|H|-0.041895|18|H|-0.024666|19|C|0.701403|20|C|0.706157|21|C|-0.247733|22|C|-0.278278|23|H|0.053270|24|H|0.060247|25|C|0.093973|26|C|0.110070|27|H|0.048947|28|H|0.046732|29|C|-0.227713|30|C|-0.237259|31|H|0.066687|32|H|0.065406|33|C|0.096383|34|C|0.099529|35|H|0.047302|36|H|0.046494|37|C|-0.269611|38|C|-0.249870|39|H|0.059945|40|H|0.047671|41|C|0.701404|42|C|0.706157|43|C|-0.247733|44|C|-0.278278|45|H|0.053270|46|H|0.060247|47|C|0.093973|48|C|0.110070|49|H|0.048947|50|H|0.046732|51|C|-0.227713|52|C|-0.237259|53|H|0.066687|54|H|0.065406|55|C|0.096383|56|C|0.099529|57|H|0.047302|58|H|0.046494|59|C|-0.269611|60|C|-0.249870|61|H|0.059945|62|H|0.047671|Sum|of|APT|charges=|0.00000|APT|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.801507|2|P|0.801507|3|N|-0.987886|4|N|-0.994001|5|N|-0.987887|6|N|-0.994001|7|C|0.168829|8|C|0.171800|9|H|0.000000|10|H|0.000000|11|H|0.000000|12|H|0.000000|13|C|0.168829|14|C|0.171800|15|H|0.000000|16|H|0.000000|17|H|0.000000|18|H|0.000000|19|C|0.701403|20|C|0.706157|21|C|-0.194462|22|C|-0.218031|23|H|0.000000|24|H|0.000000|25|C|0.142920|26|C|0.156802|27|H|0.000000|28|H|0.000000|29|C|-0.161026|30|C|-0.171854|31|H|0.000000|32|H|0.000000|33|C|0.143684|34|C|0.146023|35|H|0.000000|36|H|0.000000|37|C|-0.209665|38|C|-0.202199|39|H|0.000000|40|H|0.000000|41|C|0.701404|42|C|0.706157|43|C|-0.194462|44|C|-0.218031|45|H|0.000000|46|H|0.000000|47|C|0.142920|48|C|0.156803|49|H|0.000000|50|H|0.000000|51|C|-0.161026|52|C|-0.171854|53|H|0.000000|54|H|0.000000|55|C|0.143685|56|C|0.146023|57|H|0.000000|58|H|0.000000|59|C|-0.209666|60|C|-0.202199|61|H|0.000000|62|H|0.000000|Sum|of|APT|charges=|0.00000|Electronic|spatial|extent|(au):|<R**2>=|15812.9544|Charge=|0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|-0.3989|Tot=|0.3989|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-201.1083|YY=|-191.4987|ZZ=|-200.8626|XY=|-7.2430|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-3.2851|YY=|6.3245|ZZ=|-3.0394|XY=|-7.2430|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|5.0381|XYY=|0.0000|XXY=|0.0000|XXZ=|8.3025|XZZ=|0.0000|YZZ=|0.0000|YYZ=|-28.5110|XYZ=|-8.2162|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-3749.9944|YYYY=|-5467.1412|ZZZZ=-11216.0813|XXXY=|-194.1050|XXXZ=|0.0000|YYYX=|-229.5089|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-1523.7720|XXZZ=|-2537.1864|YYZZ=|-2842.5789|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|-110.3790|N-N=|3.883102666312D+03|E-N=-1.235112520923D+04|KE=|1.932650999101D+03 (?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?A)|(?A)|(?G)|(?G)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|Beta|Orbitals: (?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?A)|(?A)|(?G)|(?G)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|Unable|to|determine|electronic|state:|an|orbital|has|unidentified|symmetry.|Alpha|occ.|eigenvalues|--|-78.96513|-78.95737|-15.30449|-15.30320|-15.30305|Alpha|occ.|eigenvalues|--|-15.30172|-11.09209|-11.09198|-11.09028|-11.09007|Alpha|occ.|eigenvalues|--|-11.07765|-11.07752|-11.07725|-11.07722|-11.02882|Alpha|occ.|eigenvalues|--|-11.02861|-11.02832|-11.02819|-11.02798|-11.02772|Alpha|occ.|eigenvalues|--|-11.02698|-11.02635|-11.01489|-11.01444|-11.01432|Alpha|occ.|eigenvalues|--|-11.01382|-11.01338|-11.01332|-11.01288|-11.01284|Alpha|occ.|eigenvalues|--|-11.01164|-11.01113|-11.01108|-11.01056|-7.28174|Alpha|occ.|eigenvalues|--|-7.26976|-5.11865|-5.10112|-5.09869|-5.09526|Alpha|occ.|eigenvalues|--|-5.09453|-5.07521|-1.20046|-1.19270|-1.14412|Alpha|occ.|eigenvalues|--|-1.14041|-1.08563|-1.08494|-1.06523|-1.06359|Alpha|occ.|eigenvalues|--|-0.97758|-0.97653|-0.95617|-0.95574|-0.95520|Alpha|occ.|eigenvalues|--|-0.95459|-0.92553|-0.92538|-0.91978|-0.91086|Alpha|occ.|eigenvalues|--|-0.80963|-0.80876|-0.79472|-0.78314|-0.76526|Alpha|occ.|eigenvalues|--|-0.76304|-0.76198|-0.76173|-0.72806|-0.72727|Alpha|occ.|eigenvalues|--|-0.70001|-0.68534|-0.65938|-0.64751|-0.64677|Alpha|occ.|eigenvalues|--|-0.64441|-0.62640|-0.62177|-0.60223|-0.60028|Alpha|occ.|eigenvalues|--|-0.58115|-0.58048|-0.56721|-0.56660|-0.56576|Alpha|occ.|eigenvalues|--|-0.56436|-0.55514|-0.54811|-0.53461|-0.53197|Alpha|occ.|eigenvalues|--|-0.53188|-0.53118|-0.53066|-0.52647|-0.52040|Alpha|occ.|eigenvalues|--|-0.51997|-0.48361|-0.47361|-0.46831|-0.46780|Alpha|occ.|eigenvalues|--|-0.46737|-0.46558|-0.46069|-0.45978|-0.44998|Alpha|occ.|eigenvalues|--|-0.44575|-0.43450|-0.43349|-0.43085|-0.43004|Alpha|occ.|eigenvalues|--|-0.41968|-0.41454|-0.41258|-0.37945|-0.36052|Alpha|occ.|eigenvalues|--|-0.35577|-0.34716|-0.33219|-0.28424|-0.28324|Alpha|occ.|eigenvalues|--|-0.28198|-0.28176|-0.27424|-0.23609|-0.22159|Alpha|occ.|eigenvalues|--|-0.21083|-0.16404|Alpha|virt.|eigenvalues|--|0.22964|0.27320|0.27497|0.27541|0.27666|Alpha|virt.|eigenvalues|--|0.28173|0.28577|0.28605|0.30819|0.38742|Alpha|virt.|eigenvalues|--|0.41061|0.46329|0.48617|0.51394|0.51550|Alpha|virt.|eigenvalues|--|0.51579|0.51743|0.55475|0.55893|0.56507|Alpha|virt.|eigenvalues|--|0.56786|0.60397|0.60584|0.62101|0.62278|Alpha|virt.|eigenvalues|--|0.62589|0.63164|0.63819|0.64511|0.66086|Alpha|virt.|eigenvalues|--|0.66706|0.67818|0.67843|0.68169|0.68271|Alpha|virt.|eigenvalues|--|0.68671|0.69246|0.71496|0.72229|0.72379|Alpha|virt.|eigenvalues|--|0.72481|0.73976|0.74323|0.74808|0.74834|Alpha|virt.|eigenvalues|--|0.75177|0.75359|0.76402|0.76872|0.77490|Alpha|virt.|eigenvalues|--|0.77569|0.78379|0.78533|0.78817|0.78879|Alpha|virt.|eigenvalues|--|0.89491|0.89534|0.89787|0.89863|0.90047|Alpha|virt.|eigenvalues|--|0.90151|0.90324|0.90347|0.91623|0.91655|Alpha|virt.|eigenvalues|--|0.91985|0.92000|0.92844|0.92909|0.93476|Alpha|virt.|eigenvalues|--|0.93532|1.10639|1.10649|1.10877|1.10896|Alpha|virt.|eigenvalues|--|1.16460|1.16469|1.16687|1.16699|Beta|occ.|eigenvalues|--|-78.96513|-78.95737|-15.30449|-15.30320|-15.30305|Beta|occ.|eigenvalues|--|-15.30172|-11.09209|-11.09198|-11.09028|-11.09007|Beta|occ.|eigenvalues|--|-11.07765|-11.07752|-11.07725|-11.07722|-11.02882|Beta|occ.|eigenvalues|--|-11.02861|-11.02832|-11.02819|-11.02798|-11.02772|Beta|occ.|eigenvalues|--|-11.02698|-11.02635|-11.01489|-11.01444|-11.01432|Beta|occ.|eigenvalues|--|-11.01382|-11.01338|-11.01332|-11.01288|-11.01284|Beta|occ.|eigenvalues|--|-11.01164|-11.01113|-11.01108|-11.01056|-7.28174|Beta|occ.|eigenvalues|--|-7.26976|-5.11865|-5.10112|-5.09869|-5.09526|Beta|occ.|eigenvalues|--|-5.09453|-5.07521|-1.20046|-1.19270|-1.14412|Beta|occ.|eigenvalues|--|-1.14041|-1.08563|-1.08494|-1.06523|-1.06359|Beta|occ.|eigenvalues|--|-0.97758|-0.97653|-0.95617|-0.95574|-0.95520|Beta|occ.|eigenvalues|--|-0.95459|-0.92553|-0.92538|-0.91978|-0.91086|Beta|occ.|eigenvalues|--|-0.80963|-0.80876|-0.79472|-0.78314|-0.76526|Beta|occ.|eigenvalues|--|-0.76304|-0.76198|-0.76173|-0.72806|-0.72727|Beta|occ.|eigenvalues|--|-0.70001|-0.68534|-0.65938|-0.64751|-0.64677|Beta|occ.|eigenvalues|--|-0.64441|-0.62640|-0.62177|-0.60223|-0.60028|Beta|occ.|eigenvalues|--|-0.58115|-0.58048|-0.56721|-0.56660|-0.56576|Beta|occ.|eigenvalues|--|-0.56436|-0.55514|-0.54811|-0.53461|-0.53197|Beta|occ.|eigenvalues|--|-0.53188|-0.53118|-0.53066|-0.52647|-0.52040|Beta|occ.|eigenvalues|--|-0.51997|-0.48361|-0.47361|-0.46831|-0.46780|Beta|occ.|eigenvalues|--|-0.46737|-0.46558|-0.46069|-0.45978|-0.44998|Beta|occ.|eigenvalues|--|-0.44575|-0.43450|-0.43349|-0.43085|-0.43004|Beta|occ.|eigenvalues|--|-0.41968|-0.41454|-0.41258|-0.37945|-0.36052|Beta|occ.|eigenvalues|--|-0.35577|-0.34716|-0.33219|-0.28424|-0.28324|Beta|occ.|eigenvalues|--|-0.28198|-0.28176|-0.27424|-0.23609|-0.22159|Beta|occ.|eigenvalues|--|-0.21083|-0.16404|Beta|virt.|eigenvalues|--|0.22964|0.27320|0.27497|0.27541|0.27666|Beta|virt.|eigenvalues|--|0.28173|0.28577|0.28605|0.30819|0.38742|Beta|virt.|eigenvalues|--|0.41061|0.46329|0.48617|0.51394|0.51550|Beta|virt.|eigenvalues|--|0.51579|0.51743|0.55475|0.55893|0.56507|Beta|virt.|eigenvalues|--|0.56786|0.60397|0.60584|0.62101|0.62278|Beta|virt.|eigenvalues|--|0.62589|0.63164|0.63819|0.64511|0.66086|Beta|virt.|eigenvalues|--|0.66706|0.67818|0.67843|0.68169|0.68271|Beta|virt.|eigenvalues|--|0.68671|0.69246|0.71496|0.72229|0.72379|Beta|virt.|eigenvalues|--|0.72481|0.73976|0.74323|0.74808|0.74834|Beta|virt.|eigenvalues|--|0.75177|0.75359|0.76402|0.76872|0.77490|Beta|virt.|eigenvalues|--|0.77569|0.78379|0.78533|0.78817|0.78879|Beta|virt.|eigenvalues|--|0.89491|0.89534|0.89787|0.89863|0.90047|Beta|virt.|eigenvalues|--|0.90151|0.90324|0.90347|0.91623|0.91655|Beta|virt.|eigenvalues|--|0.91985|0.92000|0.92844|0.92909|0.93476|Beta|virt.|eigenvalues|--|0.93532|1.10639|1.10649|1.10877|1.10896|Beta|virt.|eigenvalues|--|1.16460|1.16469|1.16687|1.16699|Condensed|to|atoms|(all|electrons):|Mulliken|atomic|charges:|1|1|P|0.585458|2|P|0.585458|3|N|-0.432362|4|N|-0.434241|5|N|-0.432362|6|N|-0.434241|7|C|-0.015167|8|C|-0.012398|9|H|0.054390|10|H|0.070256|11|H|0.059995|12|H|0.068205|13|C|-0.015167|14|C|-0.012398|15|H|0.054390|16|H|0.070256|17|H|0.059995|18|H|0.068205|19|C|0.107365|20|C|0.113692|21|C|-0.093725|22|C|-0.092559|23|H|0.056218|24|H|0.059598|25|C|-0.052342|26|C|-0.051958|27|H|0.063872|28|H|0.061907|29|C|-0.081867|30|C|-0.083655|31|H|0.058760|32|H|0.057703|33|C|-0.053529|34|C|-0.053953|35|H|0.061841|36|H|0.060587|37|C|-0.093749|38|C|-0.097531|39|H|0.058138|40|H|0.051054|41|C|0.107365|42|C|0.113692|43|C|-0.093725|44|C|-0.092559|45|H|0.056218|46|H|0.059598|47|C|-0.052342|48|C|-0.051958|49|H|0.063872|50|H|0.061907|51|C|-0.081867|52|C|-0.083655|53|H|0.058760|54|H|0.057703|55|C|-0.053529|56|C|-0.053953|57|H|0.061841|58|H|0.060587|59|C|-0.093749|60|C|-0.097531|61|H|0.058138|62|H|0.051054|Sum|of|Mulliken|charges=|0.00000|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.585458|2|P|0.585458|3|N|-0.432362|4|N|-0.434241|5|N|-0.432362|6|N|-0.434241|7|C|0.109478|8|C|0.115802|9|H|0.000000|10|H|0.000000|11|H|0.000000|12|H|0.000000|13|C|0.109478|14|C|0.115802|15|H|0.000000|16|H|0.000000|17|H|0.000000|18|H|0.000000|19|C|0.107365|20|C|0.113692|21|C|-0.037507|22|C|-0.032961|23|H|0.000000|24|H|0.000000|25|C|0.011530|26|C|0.009949|27|H|0.000000|28|H|0.000000|29|C|-0.023107|30|C|-0.025952|31|H|0.000000|32|H|0.000000|33|C|0.008313|34|C|0.006633|35|H|0.000000|36|H|0.000000|37|C|-0.035611|38|C|-0.046477|39|H|0.000000|40|H|0.000000|41|C|0.107365|42|C|0.113692|43|C|-0.037507|44|C|-0.032961|45|H|0.000000|46|H|0.000000|47|C|0.011530|48|C|0.009949|49|H|0.000000|50|H|0.000000|51|C|-0.023107|52|C|-0.025952|53|H|0.000000|54|H|0.000000|55|C|0.008313|56|C|0.006633|57|H|0.000000|58|H|0.000000|59|C|-0.035611|60|C|-0.046477|61|H|0.000000|62|H|0.000000|Sum|of|Mulliken|charges=|0.00000|Atomic-Atomic|Spin|Densities.|1|2|3|4|5|6|1|P|0.910451|0.000000|-0.035285|-0.036285|-0.000268|-0.000265|2|P|0.000000|-0.910451|0.000268|0.000265|0.035285|0.036285|3|N|-0.035285|0.000268|0.069351|0.001051|0.000000|0.000000|4|N|-0.036285|0.000265|0.001051|0.069983|0.000000|0.000000|5|N|-0.000268|0.035285|0.000000|0.000000|-0.069351|-0.001051|6|N|-0.000265|0.036285|0.000000|0.000000|-0.001051|-0.069983|7|C|-0.001584|0.000055|0.000028|0.000157|0.000000|0.000000|8|C|-0.000787|0.000016|0.000068|0.000113|0.000000|-0.000001|9|H|0.000655|-0.000079|-0.000562|-0.000109|0.000000|0.000000|10|H|0.000023|0.000000|-0.000136|-0.000004|0.000000|0.000000|11|H|0.000213|0.000000|-0.000116|-0.000418|0.000000|0.000000|12|H|0.000158|-0.000008|-0.000002|-0.000401|0.000000|0.000000|13|C|-0.000055|0.001584|0.000000|0.000000|-0.000028|-0.000157|14|C|-0.000016|0.000787|0.000000|0.000001|-0.000068|-0.000113|15|H|0.000079|-0.000655|0.000000|0.000000|0.000562|0.000109|16|H|0.000000|-0.000023|0.000000|0.000000|0.000136|0.000004|17|H|0.000000|-0.000213|0.000000|0.000000|0.000116|0.000418|18|H|0.000008|-0.000158|0.000000|0.000000|0.000002|0.000401|19|C|-0.001153|0.000019|0.000239|0.000006|0.000000|0.000000|20|C|-0.001545|-0.000002|0.000013|-0.000061|0.000000|0.000001|21|C|0.000242|-0.000010|-0.000228|0.000000|0.000000|0.000000|22|C|0.000053|0.000000|0.000000|-0.000183|0.000000|0.000000|23|H|-0.000187|0.000001|-0.000021|0.000001|0.000000|0.000000|24|H|0.000000|0.000000|0.000000|0.000009|0.000000|0.000000|25|C|0.000001|0.000000|0.000001|0.000000|0.000000|0.000000|26|C|0.000000|0.000000|0.000000|-0.000001|0.000000|0.000000|27|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|28|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|29|C|0.000000|0.000000|0.000001|0.000000|0.000000|0.000000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