Gaussian 03 13-Dec-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 UHF 3-21G Scan #N uhf/3-21gFOpt=(CalcFC,z-matrix) SCF=XQC guess=(mix,always) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117.97432199999999 AuxInfo=1/0/N:3,4,1;5,6,2/E:2*(1,2)/CRV:2*3.2/rA:14nP2P2NNNNHHHHHHHH/rB:;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:-.407,.9134,0;.407,-.9134,0;.407,1.5164,1.3969;.407,1.5164,-1.3969;-.407,-1.5164,1.3969;-.407,-1.5164,-1.3969;1.368,1.3405,1.6063;-.0514,2.1715,1.9938;1.368,1.3405,-1.6063;-.0514,2.1715,-1.9938;-1.368,-1.3405,1.6063;.0514,-2.1715,1.9938;-1.368,-1.3405,-1.6063;.0514,-2.1715,-1.9938; /usr/local/gaussian/g03.D02/g03/g03 /usr/local/gaussian/g03.D02/g03/l1.exe /nqs/cpye/Gau-20182.inp -scrdir=/nqs/cpye/ mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PAm2_bis_C2h_PPrelaxedscan.chk #N uhf/3-21g FOpt=(CalcFC,z-matrix) SCF=XQC guess=(mix,always) 1/10=4,18=40,38=1/1,3 2/14=103,17=6,18=5,29=3,40=1/2 3/5=5,11=2,16=1,25=1,30=1/1,2,3 4/7=2,9=2,13=1/1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,7=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/10=4,18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99//99 2/29=3/2 3/5=5,11=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 PAm2_bis_C2h_PPrelaxedscan 0 1 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 Berny optimization. local minimum Step number 15 out of a maximum of 20 on scan point 11 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.03460 0.10065 0.42475 0.61604 1.25235 1.64084 2.06450 2.09888 2.71997 1000.00000 -9.39108992e-08 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000047 0.000872 0.000299 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.644066e-08 Optimization completed. -- Stationary point found. 11 3.1402120 2.1612190 1.4676418 -79.40637 -79.40575 -15.43965 -15.43965 -15.43927 -15.43917 -7.47365 -7.47238 -5.35909 -5.35833 -5.35658 -5.35630 -5.35446 -5.35433 -1.17069 -1.13761 -1.10839 -1.09829 -0.87064 -0.73092 -0.66280 -0.65777 -0.64306 -0.63854 -0.60736 -0.56070 -0.52769 -0.42916 -0.38560 -0.38230 -0.37928 -0.35502 -0.30908 0.17727 0.21948 0.27631 0.29407 0.29664 0.32391 0.34821 0.35304 0.36799 0.37209 0.38760 0.39909 0.42131 0.62366 0.70554 0.71228 0.73472 0.73946 0.75793 0.77563 0.81881 1.22537 1.25061 1.25223 1.25869 1.26768 1.31732 1.33726 1.40559 1.46521 1.47073 1.49165 1.52285 1.60658 1.61310 1.61637 1.65201 1.69935 1.71641 1.73198 1.80014 2.53149 2.57542 2.84024 2.86257 -79.40637 -79.40575 -15.43965 -15.43965 -15.43927 -15.43917 -7.47365 -7.47238 -5.35909 -5.35833 -5.35658 -5.35630 -5.35446 -5.35433 -1.17069 -1.13761 -1.10839 -1.09829 -0.87064 -0.73092 -0.66280 -0.65777 -0.64306 -0.63854 -0.60736 -0.56070 -0.52769 -0.42916 -0.38560 -0.38230 -0.37928 -0.35502 -0.30908 0.17727 0.21948 0.27631 0.29407 0.29664 0.32391 0.34821 0.35304 0.36799 0.37209 0.38760 0.39909 0.42131 0.62366 0.70554 0.71228 0.73472 0.73946 0.75793 0.77563 0.81881 1.22537 1.25061 1.25223 1.25869 1.26768 1.31732 1.33726 1.40559 1.46521 1.47073 1.49165 1.52285 1.60658 1.61310 1.61637 1.65201 1.69935 1.71641 1.73198 1.80014 2.53149 2.57542 2.84024 2.86257 1-AG. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 P P N N N N H H H H H H H H 0.852017 0.852017 -1.088712 -1.088712 -1.088712 -1.088712 0.328472 0.334231 0.328472 0.334231 0.328472 0.334231 0.328472 0.334231 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 P P N N N N H H H H H H H H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.00000 0.0000 0.0000 0.0000 0.0000 -49.6690 -47.0967 -45.3309 2.1666 0.0000 0.0000 -2.3035 0.2688 2.0346 2.1666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -127.6963 -535.6893 -363.0776 2.7130 0.0000 -43.5750 0.0000 0.0000 0.0000 -117.6905 -67.6962 -92.2252 0.0000 0.0000 -4.5879 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117.97432199999999 AuxInfo=1/0/N:3,4,1;5,6,2/E:2*(1,2)/CRV:2*3.2/rA:14nP2P2NNNNHHHHHHHH/rB:;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:-.4828,1.9408,0;.4828,-1.9408,0;.4828,1.5382,1.3801;.4828,1.5382,-1.3801;-.4828,-1.5382,1.3801;-.4828,-1.5382,-1.3801;.9798,.6799,1.4992;.5899,2.2044,2.1173;.9798,.6799,-1.4992;.5899,2.2044,-2.1173;-.9798,-.6799,1.4992;-.5899,-2.2044,2.1173;-.9798,-.6799,-1.4992;-.5899,-2.2044,-2.1173; 3.0373785 1.2030032 0.9693653 functional with IExCor= 205 diagonalized for initial guess. = 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 : IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 = 1.000000 1.000000 1.000000 1.000000 (BU)|(AG)|(AG)|(BU)|(AU)|(BG)|(BU)|(AG)|(AG)|(BG)|(BU)|(AU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(BG)|(AU)|(AU)|(BG)|(AG)|(BU)|(AU)|(AG)|(BU)|(BG)|(?A) (?A)|(AU)|(BG)|(AG)|(BU)|(AG)|(BG)|(BU)|(AU)|(BG)|(BU)|(AG)|(AU)|(AG)|(AU)|(AG)|(BU)|(BG)|(BU)|(AG)|(BU)|(AG)|(AU)|(BG)|(BU)|(AG)|(AU)|(BU)|(BU)|(AU)|(BG)|(BG)|(AG)|(AU)|(BG)|(BU)|(AG)|(AU)|(BG)|(BU)|(AG)|(BG)|(AU)|(BU)|(AG) 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 42.928 -5.085 59.212 0.000 0.000 60.808 39.156 -6.539 45.288 0.000 0.000 51.426 1 2 3 4 5 6 7 8 9 10 11 12 13 14 P P N N N N H H H H H H H H 31 31 14 14 14 14 1 1 1 1 1 1 1 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 P 31 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2 P 31 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 N 14 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 N 14 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5 N 14 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6 N 14 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 11 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 13 H 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 15 7 7 7 7 1 1 1 1 1 1 1 1 0.118549288 0.000000000 -0.010084199 -0.118549288 0.000000000 0.010084199 0.006536859 -0.002005342 0.001801483 0.006536859 0.002005342 0.001801483 -0.006536859 -0.002005342 -0.001801483 -0.006536859 0.002005342 -0.001801483 -0.000302109 0.000626540 -0.000950928 -0.000527727 0.000323956 -0.000998279 -0.000302109 -0.000626540 -0.000950928 -0.000527727 -0.000323956 -0.000998279 0.000302109 0.000626540 0.000950928 0.000527727 0.000323956 0.000998279 0.000302109 -0.000626540 0.000950928 0.000527727 -0.000323956 0.000998279 0.118549288 0.026059598 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2904 0.2988 0.2991 0.2993 0.5951 0.6026 0.6021 0.6026 0.6028 0.7662 0.7709 0.7722 0.7722 0.7722 0.7720 0.7683 0.7718 0.8648 0.8657 0.8664 0.8669 0.8668 0.8683 0.8675 0.8678 0.8680 0.8685 0.8687 0.9228 0.9252 0.9265 0.9271 0.9586 0.9614 0.9633 0.9636 0.9683 0.9652 0.9654 0.9654 0.9823 0.9867 0.9969 0.9976 1.0069 1.0115 1.0067 1.0108 1.0090 1.0092 1.0096 1.0107 1.0108 1.0106 14 -899.208885788 1.0107 1.0107 1 2 3 4 5 6 7 8 9 10 11 12 13 14 P P N N N N H H H H H H H H 31 31 14 14 14 14 1 1 1 1 1 1 1 1 0.22884 -0.22884 0.03347 0.03347 -0.03347 -0.03347 0.00070 0.00596 0.00070 0.00596 -0.00070 -0.00596 -0.00070 -0.00596 207.22878 -207.22878 5.40652 5.40652 -5.40652 -5.40652 1.55471 13.32437 1.55471 13.32437 -1.55471 -13.32437 -1.55471 -13.32437 73.94438 -73.94438 1.92918 1.92918 -1.92918 -1.92918 0.55476 4.75446 0.55476 4.75446 -0.55476 -4.75446 -0.55476 -4.75446 69.12408 -69.12408 1.80342 1.80342 -1.80342 -1.80342 0.51860 4.44453 0.51860 4.44453 -0.51860 -4.44453 -0.51860 -4.44453 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.596624 0.596624 0.142230 0.142230 -0.142230 -0.142230 0.013260 -0.005149 0.013260 -0.005149 -0.013260 0.005149 -0.013260 0.005149 1.750941 -1.750941 -0.027793 -0.027793 0.027793 0.027793 -0.004747 -0.008626 -0.004747 -0.008626 0.004747 0.008626 0.004747 0.008626 -1.154318 1.154318 -0.114437 -0.114437 0.114437 0.114437 -0.008513 0.013775 -0.008513 0.013775 0.008513 -0.013775 0.008513 -0.013775 1 2 3 4 5 6 7 8 9 10 11 12 13 14 1.381385 -1.381385 0.134941 0.134941 -0.134941 -0.134941 -0.017191 0.000481 -0.017191 0.000481 0.017191 -0.000481 0.017191 -0.000481 0.000000 0.000000 -0.029147 0.029147 -0.029147 0.029147 0.007441 0.004851 -0.007441 -0.004851 0.007441 0.004851 -0.007441 -0.004851 0.000000 0.000000 -0.021793 0.021793 -0.021793 0.021793 -0.015144 0.010008 0.015144 -0.010008 -0.015144 0.010008 0.015144 -0.010008 PT1558.600S 2011-12-13T22:50:46.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9076 -0.4198 0.0 0.0 0.0 1.0 0.4198 0.9076 0.0 -1.2356 -1.1543 2.3899 -267.11 -249.545 516.655 -95.312 -89.044 184.355 -89.098 -83.239 172.338 1 P 31 0.4198 0.9076 0.0 0.0 0.0 1.0 0.9076 -0.4198 0.0 -2.3899 1.1543 1.2356 -516.655 249.545 267.11 -184.355 89.044 95.312 -172.338 83.239 89.098 2 P 31 -0.0425 0.2891 0.9564 -0.4918 0.8272 -0.2719 0.8697 0.4819 -0.107 -0.1197 -0.1009 0.2206 -4.618 -3.89 8.507 -1.648 -1.388 3.036 -1.54 -1.297 2.838 3 N 14 0.0425 -0.2891 0.9564 -0.4918 0.8272 0.2719 0.8697 0.4819 0.107 -0.1197 -0.1009 0.2206 -4.618 -3.89 8.507 -1.648 -1.388 3.036 -1.54 -1.297 2.838 4 N 14 0.8697 0.4819 0.107 -0.4918 0.8272 0.2719 0.0425 -0.2891 0.9564 -0.2206 0.1009 0.1197 -8.507 3.89 4.618 -3.036 1.388 1.648 -2.838 1.297 1.54 5 N 14 0.8697 0.4819 -0.107 -0.4918 0.8272 -0.2719 -0.0425 0.2891 0.9564 -0.2206 0.1009 0.1197 -8.507 3.89 4.618 -3.036 1.388 1.648 -2.838 1.297 1.54 6 N 14 0.2128 0.7314 0.6479 -0.6209 -0.4107 0.6677 0.7545 -0.5444 0.3667 -0.0232 -0.0061 0.0293 -12.359 -3.263 15.623 -4.41 -1.164 5.575 -4.123 -1.088 5.211 7 H 1 0.1848 0.9075 -0.3771 0.9632 -0.2435 -0.114 0.1953 0.3422 0.9191 -0.0127 -0.0058 0.0185 -6.769 -3.118 9.887 -2.415 -1.113 3.528 -2.258 -1.04 3.298 8 H 1 0.2128 0.7314 -0.6479 0.6209 0.4107 0.6677 0.7545 -0.5444 -0.3667 -0.0232 -0.0061 0.0293 -12.359 -3.263 15.623 -4.41 -1.164 5.575 -4.123 -1.088 5.211 9 H 1 0.1848 0.9075 0.3771 0.9632 -0.2435 0.114 -0.1953 -0.3422 0.9191 -0.0127 -0.0058 0.0185 -6.769 -3.118 9.887 -2.415 -1.113 3.528 -2.258 -1.04 3.298 10 H 1 0.7545 -0.5444 -0.3667 0.6209 0.4107 0.6677 0.2128 0.7314 -0.6479 -0.0293 0.0061 0.0232 -15.623 3.263 12.359 -5.575 1.164 4.41 -5.211 1.088 4.123 11 H 1 -0.1953 -0.3422 0.9191 0.9632 -0.2435 0.114 0.1848 0.9075 0.3771 -0.0185 0.0058 0.0127 -9.887 3.118 6.769 -3.528 1.113 2.415 -3.298 1.04 2.258 12 H 1 0.7545 -0.5444 0.3667 -0.6209 -0.4107 0.6677 0.2128 0.7314 0.6479 -0.0293 0.0061 0.0232 -15.623 3.263 12.359 -5.575 1.164 4.41 -5.211 1.088 4.123 13 H 1 (BU)|(AU)|(BG)|(BU)|(AG)|(BG)|(AG)|(BU)|(AU)|(BG)|(AG)|(AU)|(BU)|(AG)|(AG)|(BU)|(BU)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AU)|(AG)|(BU)|(BG)|(BU)|(AG)|(AU)|(BG)|(AU)|(BG)|(BU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BG)|(AU)|(BU)|(AG)|Beta|Orbitals: (BU)|(AU)|(BG)|(BU)|(AG)|(BG)|(AG)|(BU)|(AU)|(BG)|(AG)|(AU)|(BU)|(AG)|(AG)|(BU)|(BU)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AU)|(AG)|(BU)|(BG)|(BU)|(AG)|(AU)|(BG)|(AU)|(BG)|(BU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BG)|(AU)|(BU)|(AG) (BG)|(?C)|(BG)|(?C)|(BG)|(?C)|(?C)|(BG)|(BG)|(?C)|(BG)|(BG)|(?C)|(BG)|(BG)|(BG)|(BG)|(?C)|(BG)|(?C)|(BG)|(?C)|(BG)|(BG)|(?C)|(?C)|(BG)|(BG)|(BG)|(?C)|(?C)|(?C)|(BG)|(BG)|(BG)|(BG)|(?C)|(?C)|(BG)|(?C)|(?C)|(?B)|(?B)|(?A)|(?A)|Beta|Orbitals: (BG)|(?C)|(BG)|(?C)|(BG)|(?C)|(?C)|(BG)|(BG)|(?C)|(BG)|(BG)|(?C)|(BG)|(BG)|(BG)|(BG)|(?C)|(BG)|(?C)|(BG)|(?C)|(BG)|(BG)|(?C)|(?C)|(BG)|(BG)|(BG)|(?C)|(?C)|(?C)|(BG)|(BG)|(BG)|(BG)|(?C)|(?C)|(BG)|(?C)|(?C)|(?B)|(?B)|(?A)|(?A)|Unable|to|determine|electronic|state:|an|orbital|has|unidentified|symmetry.|Alpha|occ.|eigenvalues|--|-79.41990|-79.41304|-15.45276|-15.45250|-15.44970|Alpha|occ.|eigenvalues|--|-15.44944|-7.47904|-7.47048|-5.37323|-5.36107|Alpha|occ.|eigenvalues|--|-5.35876|-5.35713|-5.35541|-5.34217|-1.16286|Alpha|occ.|eigenvalues|--|-1.14453|-1.11597|-1.10278|-0.79413|-0.74683|Alpha|occ.|eigenvalues|--|-0.67904|-0.65719|-0.65515|-0.64117|-0.58156|Alpha|occ.|eigenvalues|--|-0.57021|-0.49284|-0.45033|-0.39874|-0.39655|Alpha|occ.|eigenvalues|--|-0.36664|-0.35918|-0.28939|Alpha|virt.|eigenvalues|--|0.08913|0.20932|0.22910|0.24099|0.27260|Alpha|virt.|eigenvalues|--|0.34183|0.34548|0.35144|0.35688|0.36481|Alpha|virt.|eigenvalues|--|0.36679|0.38347|0.41840|0.59278|0.63561|Alpha|virt.|eigenvalues|--|0.68164|0.68617|0.71471|0.72040|0.75457|Alpha|virt.|eigenvalues|--|0.81905|1.20401|1.21796|1.23098|1.23442|Alpha|virt.|eigenvalues|--|1.24844|1.26170|1.29280|1.37543|1.40578|Alpha|virt.|eigenvalues|--|1.47689|1.49036|1.49664|1.58377|1.59566|Alpha|virt.|eigenvalues|--|1.62642|1.62652|1.64665|1.69113|1.69133|Alpha|virt.|eigenvalues|--|1.71186|2.49802|2.57072|2.62983|2.72963|Beta|occ.|eigenvalues|--|-79.41990|-79.41304|-15.45276|-15.45250|-15.44970|Beta|occ.|eigenvalues|--|-15.44944|-7.47904|-7.47048|-5.37323|-5.36107|Beta|occ.|eigenvalues|--|-5.35876|-5.35713|-5.35541|-5.34217|-1.16286|Beta|occ.|eigenvalues|--|-1.14453|-1.11597|-1.10278|-0.79413|-0.74683|Beta|occ.|eigenvalues|--|-0.67904|-0.65719|-0.65515|-0.64117|-0.58156|Beta|occ.|eigenvalues|--|-0.57021|-0.49284|-0.45033|-0.39874|-0.39655|Beta|occ.|eigenvalues|--|-0.36664|-0.35918|-0.28939|Beta|virt.|eigenvalues|--|0.08913|0.20932|0.22910|0.24099|0.27260|Beta|virt.|eigenvalues|--|0.34183|0.34548|0.35144|0.35688|0.36481|Beta|virt.|eigenvalues|--|0.36679|0.38347|0.41840|0.59278|0.63561|Beta|virt.|eigenvalues|--|0.68164|0.68617|0.71471|0.72040|0.75457|Beta|virt.|eigenvalues|--|0.81905|1.20401|1.21796|1.23098|1.23442|Beta|virt.|eigenvalues|--|1.24844|1.26170|1.29280|1.37543|1.40578|Beta|virt.|eigenvalues|--|1.47689|1.49036|1.49664|1.58377|1.59566|Beta|virt.|eigenvalues|--|1.62642|1.62652|1.64665|1.69113|1.69133|Beta|virt.|eigenvalues|--|1.71186|2.49802|2.57072|2.62983|2.72963|Condensed|to|atoms|(all|electrons):|1|2|3|4|5|6|1|P|14.023154|-0.000147|0.121332|0.121332|-0.000027|-0.000027|2|P|-0.000147|14.023154|-0.000027|-0.000027|0.121332|0.121332|3|N|0.121332|-0.000027|7.350308|-0.027116|-0.003461|-0.000014|4|N|0.121332|-0.000027|-0.027116|7.350308|-0.000014|-0.003461|5|N|-0.000027|0.121332|-0.003461|-0.000014|7.350308|-0.027116|6|N|-0.000027|0.121332|-0.000014|-0.003461|-0.027116|7.350308|7|H|-0.023917|0.000368|0.323176|-0.000892|0.007562|-0.000001|8|H|-0.021260|0.000069|0.332050|0.000524|0.000020|0.000000|9|H|-0.023917|0.000368|-0.000892|0.323176|-0.000001|0.007562|10|H|-0.021260|0.000069|0.000524|0.332050|0.000000|0.000020|11|H|0.000368|-0.023917|0.007562|-0.000001|0.323176|-0.000892|12|H|0.000069|-0.021260|0.000020|0.000000|0.332050|0.000524|13|H|0.000368|-0.023917|-0.000001|0.007562|-0.000892|0.323176|14|H|0.000069|-0.021260|0.000000|0.000020|0.000524|0.332050|7|8|9|10|11|12|1|P|-0.023917|-0.021260|-0.023917|-0.021260|0.000368|0.000069|2|P|0.000368|0.000069|0.000368|0.000069|-0.023917|-0.021260|3|N|0.323176|0.332050|-0.000892|0.000524|0.007562|0.000020|4|N|-0.000892|0.000524|0.323176|0.332050|-0.000001|0.000000|5|N|0.007562|0.000020|-0.000001|0.000000|0.323176|0.332050|6|N|-0.000001|0.000000|0.007562|0.000020|-0.000892|0.000524|7|H|0.365483|-0.024341|0.000936|-0.000041|-0.000360|-0.000033|8|H|-0.024341|0.373546|-0.000041|-0.000005|-0.000033|0.000000|9|H|0.000936|-0.000041|0.365483|-0.024341|0.000002|0.000000|10|H|-0.000041|-0.000005|-0.024341|0.373546|0.000000|0.000000|11|H|-0.000360|-0.000033|0.000002|0.000000|0.365483|-0.024341|12|H|-0.000033|0.000000|0.000000|0.000000|-0.024341|0.373546|13|H|0.000002|0.000000|-0.000360|-0.000033|0.000936|-0.000041|14|H|0.000000|0.000000|-0.000033|0.000000|-0.000041|-0.000005|13|14|1|P|0.000368|0.000069|2|P|-0.023917|-0.021260|3|N|-0.000001|0.000000|4|N|0.007562|0.000020|5|N|-0.000892|0.000524|6|N|0.323176|0.332050|7|H|0.000002|0.000000|8|H|0.000000|0.000000|9|H|-0.000360|-0.000033|10|H|-0.000033|0.000000|11|H|0.000936|-0.000041|12|H|-0.000041|-0.000005|13|H|0.365483|-0.024341|14|H|-0.024341|0.373546|Mulliken|atomic|charges:|1|1|P|0.823861|2|P|0.823861|3|N|-1.103460|4|N|-1.103460|5|N|-1.103460|6|N|-1.103460|7|H|0.352059|8|H|0.339471|9|H|0.352059|10|H|0.339471|11|H|0.352059|12|H|0.339471|13|H|0.352059|14|H|0.339471|Sum|of|Mulliken|charges=|0.00000|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.823861|2|P|0.823861|3|N|-0.411930|4|N|-0.411930|5|N|-0.411930|6|N|-0.411930|7|H|0.000000|8|H|0.000000|9|H|0.000000|10|H|0.000000|11|H|0.000000|12|H|0.000000|13|H|0.000000|14|H|0.000000|Sum|of|Mulliken|charges=|0.00000|Atomic-Atomic|Spin|Densities.|1|2|3|4|5|6|1|P|1.148518|0.000000|-0.098659|-0.098659|-0.000624|-0.000624|2|P|0.000000|-1.148518|0.000624|0.000624|0.098659|0.098659|3|N|-0.098659|0.000624|0.134327|0.002698|0.000000|0.000000|4|N|-0.098659|0.000624|0.002698|0.134327|0.000000|0.000000|5|N|-0.000624|0.098659|0.000000|0.000000|-0.134327|-0.002698|6|N|-0.000624|0.098659|0.000000|0.000000|-0.002698|-0.134327|7|H|-0.010584|0.003532|0.004070|0.000003|0.000464|-0.000014|8|H|-0.005983|-0.000100|-0.000954|0.000061|0.000015|0.000000|9|H|-0.010584|0.003532|0.000003|0.004070|-0.000014|0.000464|10|H|-0.005983|-0.000100|0.000061|-0.000954|0.000000|0.000015|11|H|-0.003532|0.010584|-0.000464|0.000014|-0.004070|-0.000003|12|H|0.000100|0.005983|-0.000015|0.000000|0.000954|-0.000061|13|H|-0.003532|0.010584|0.000014|-0.000464|-0.000003|-0.004070|14|H|0.000100|0.005983|0.000000|-0.000015|-0.000061|0.000954|7|8|9|10|11|12|1|P|-0.010584|-0.005983|-0.010584|-0.005983|-0.003532|0.000100|2|P|0.003532|-0.000100|0.003532|-0.000100|0.010584|0.005983|3|N|0.004070|-0.000954|0.000003|0.000061|-0.000464|-0.000015|4|N|0.000003|0.000061|0.004070|-0.000954|0.000014|0.000000|5|N|0.000464|0.000015|-0.000014|0.000000|-0.004070|0.000954|6|N|-0.000014|0.000000|0.000464|0.000015|-0.000003|-0.000061|7|H|0.005425|-0.003393|0.000208|-0.000036|0.000000|0.000017|8|H|-0.003393|0.019148|-0.000036|0.000021|-0.000017|0.000000|9|H|0.000208|-0.000036|0.005425|-0.003393|0.000000|0.000000|10|H|-0.000036|0.000021|-0.003393|0.019148|0.000000|0.000000|11|H|0.000000|-0.000017|0.000000|0.000000|-0.005425|0.003393|12|H|0.000017|0.000000|0.000000|0.000000|0.003393|-0.019148|13|H|0.000000|0.000000|0.000000|-0.000017|-0.000208|0.000036|14|H|0.000000|0.000000|0.000017|0.000000|0.000036|-0.000021|13|14|1|P|-0.003532|0.000100|2|P|0.010584|0.005983|3|N|0.000014|0.000000|4|N|-0.000464|-0.000015|5|N|-0.000003|-0.000061|6|N|-0.004070|0.000954|7|H|0.000000|0.000000|8|H|0.000000|0.000000|9|H|0.000000|0.000017|10|H|-0.000017|0.000000|11|H|-0.000208|0.000036|12|H|0.000036|-0.000021|13|H|-0.005425|0.003393|14|H|0.003393|-0.019148|Mulliken|atomic|spin|densities:|1|1|P|0.909954|2|P|-0.909954|3|N|0.041705|4|N|0.041705|5|N|-0.041705|6|N|-0.041705|7|H|-0.000308|8|H|0.008761|9|H|-0.000308|10|H|0.008761|11|H|0.000308|12|H|-0.008761|13|H|0.000308|14|H|-0.008761|Sum|of|Mulliken|spin|densities=|0.00000|Electronic|spatial|extent|(au):|<R**2>=|1180.6540|Charge=|0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|0.0000|Tot=|0.0000|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-54.3003|YY=|-52.7360|ZZ=|-42.1953|XY=|3.9377|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-4.5564|YY=|-2.9921|ZZ=|7.5486|XY=|3.9377|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|0.0000|XYY=|0.0000|XXY=|0.0000|XXZ=|0.0000|XZZ=|0.0000|YZZ=|0.0000|YYZ=|0.0000|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-153.5285|YYYY=|-1029.3838|ZZZZ=|-326.9596|XXXY=|15.8575|XXXZ=|0.0000|YYYX=|54.8470|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-220.0618|XXZZ=|-78.6750|YYZZ=|-157.6790|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|25.3786|N-N=|3.672381545502D+02|E-N=-2.869935673451D+03|KE=|8.977210319363D+02 (BU)|(AG)|(AG)|(BU)|(AU)|(BG)|(BU)|(AG)|(AG)|(BU)|(BG)|(AU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(BG)|(AU)|(AU)|(BG)|(AG)|(BU)|(AU)|(BU)|(AG)|(BG)|(AG) (BU)|(AG)|(AG)|(BU)|(AU)|(BG)|(BU)|(AG)|(AG)|(BU)|(BG)|(AU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(BG)|(AU)|(AU)|(BG)|(AG)|(BU)|(AU)|(BU)|(AG)|(BG)|(AG) (?A)|(?A)|(?A)|(?B)|(?A)|(?B)|(?A)|(?A)|(?A)|(?B)|(?A)|(?B)|(?A)|(?A)|(BG)|(BG)|(?B)|(?B)|(BG)|(BG)|(BG)|(?C)|(BG)|(?C)|(?C)|(?C)|(BG)|(BG)|(BG)|(?C)|(?C)|(BG)|(BG) (?A)|(?A)|(?A)|(?B)|(?A)|(?B)|(?A)|(?A)|(?A)|(?B)|(?A)|(?B)|(?A)|(?A)|(BG)|(BG)|(?B)|(?B)|(BG)|(BG)|(BG)|(?C)|(BG)|(?C)|(?C)|(?C)|(BG)|(BG)|(BG)|(?C)|(?C)|(BG)|(BG) GINC-CL021 CPYE 2011-12-13T00:00:00.000 1 PAm2_bis_C2h_PPrelaxedscan 0 1 P1X=2.,s,10,0.1 N1P=1.73185539 H1BN=0.99889803 H1CN=0.99940744 N1PX=68.88508798 H1BNP=124.90424848 H1CNP=119.50847289 N1PXX=121.32310262 H1BNPX=12.1972587 H1CNPX=-169.59303607 Version=AM64L-G03RevD.02 HF=-899.20888,-899.2365331,-899.2398233,-899.2312112,-899.2192895,-899.2129686,-899.2097388,-899.2078745,-899.2066628,-899.2058497,-899.2088858 S2=0.,0.,0.,0.,0.299341,0.602784,0.771819,0.868711,0.927144,0.965373,1.010712 S2-1=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. S2A=0.,0.,0.,0.,0.005238,0.024761,0.045412,0.062035,0.074064,0.083142,0.097745 RMSD=6.020e-09,4.623e-09,5.773e-09,1.571e-09,4.063e-09,7.416e-09,3.349e-09,7.331e-09,6.071e-09,6.146e-09,8.935e-09 Thermal=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. PG=C02H [SGH(P2),X(H8N4)] 1 1. 1 P1X 2 90. 1 1. 3 90. 2 180. 0 1 P1X 2 90. 3 180. 0 3 N1P 1 N1PX 2 N1PXX 0 3 N1P 1 N1PX 2 -N1PXX 0 5 N1P 1 N1PX 4 N1PXX 0 5 N1P 1 N1PX 4 -N1PXX 0 6 H1BN 3 H1BNP 1 H1BNPX 0 6 H1CN 3 H1CNP 1 H1CNPX 0 7 H1BN 3 H1BNP 1 -H1BNPX 0 7 H1CN 3 H1CNP 1 -H1CNPX 0 8 H1BN 5 H1BNP 1 H1BNPX 0 8 H1CN 5 H1CNP 1 H1CNPX 0 9 H1BN 5 H1BNP 1 -H1BNPX 0 9 H1CN 5 H1CNP 1 -H1CNPX 0 Gaussian 03 13-Dec-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 UB3LYP 6-31G(d) Scan #N ub3lyp/6-31g* FOpt=(CalcFC,z-matrix) geom=modify SCF=XQC guess=(mix,always) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117.97432199999999 AuxInfo=1/0/N:3,4,1;5,6,2/E:2*(1,2)/CRV:2*3.2/rA:14nP2P2NNNNHHHHHHHH/rB:;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:-.3972,.9177,0;.3972,-.9177,0;.3972,1.4797,1.4237;.3972,1.4797,-1.4237;-.3972,-1.4797,1.4237;-.3972,-1.4797,-1.4237;1.407,1.4002,1.5089;.066,2.3715,1.7745;1.407,1.4002,-1.5089;.066,2.3715,-1.7745;-1.407,-1.4002,1.5089;-.066,-2.3715,1.7745;-1.407,-1.4002,-1.5089;-.066,-2.3715,-1.7745; mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PAm2_bis_C2h_PPrelaxedscan.chk #N ub3lyp/6-31g* FOpt=(CalcFC,z-matrix) geom=modify SCF=XQC guess=(mix 1/10=4,14=-1,18=40,26=3,29=6,38=1/1,3 2/14=103,29=3,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3 4/7=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=4,14=-1,18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99//99 2/29=3/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3 4/7=2,9=2,13=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/14=-1,18=40/3(-5) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Berny optimization. 3.00e-01 1.00e-07 1.00e-06 Berny optimization. local minimum Step number 17 out of a maximum of 20 on scan point 11 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01975 0.07797 0.38826 0.61942 1.06112 1.38495 1.80267 1.85536 2.30935 1000.00000 0.00000000e+00 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000029 0.000236 0.000104 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.925648e-09 Optimization completed. -- Stationary point found. 11 3.1579975 2.1783381 1.4743895 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117.97432199999999 AuxInfo=1/0/N:3,4,1;5,6,2/E:2*(1,2)/CRV:2*3.2/rA:14nP2P2NNNNHHHHHHHH/rB:;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:-.4444,1.95,0;.4444,-1.95,0;.4444,1.5037,1.3995;.4444,1.5037,-1.3995;-.4444,-1.5037,1.3995;-.4444,-1.5037,-1.3995;1.0016,.6577,1.4571;.7563,2.2373,2.0271;1.0016,.6577,-1.4571;.7563,2.2373,-2.0271;-1.0016,-.6577,1.4571;-.7563,-2.2373,2.0271;-1.0016,-.6577,-1.4571;-.7563,-2.2373,-2.0271; 3.0749327 1.2213921 0.9735869 -77.08790 -77.08788 -14.30877 -14.30877 -14.30877 -14.30876 -6.55501 -6.55480 -4.71859 -4.71852 -4.71674 -4.71600 -4.71259 -4.71224 -0.87858 -0.85550 -0.83221 -0.82498 -0.64327 -0.53840 -0.48917 -0.48744 -0.47422 -0.47166 -0.45812 -0.41694 -0.35586 -0.28984 -0.27954 -0.25580 -0.23934 -0.21265 -0.20441 0.02025 0.04799 0.09521 0.09945 0.12142 0.12492 0.12918 0.13514 0.15716 0.17057 0.17572 0.18683 0.19439 0.31448 0.36879 0.37135 0.39142 0.39267 0.42058 0.42580 0.45977 0.48428 0.53232 0.63121 0.69554 0.69618 0.71850 0.72467 0.77911 0.80704 0.81848 0.84411 0.86676 0.86796 0.88980 0.89931 0.90298 0.90463 0.92345 0.94181 0.95971 0.96166 0.96558 0.98005 0.98208 1.03279 1.06613 1.08243 1.10205 1.14170 1.21854 1.22072 1.24852 1.41012 1.45307 1.70734 1.71256 1.74697 1.77706 1.79167 1.79411 1.86523 1.93891 2.10924 2.13769 2.13778 2.21640 2.30102 2.32392 2.38720 2.40388 2.40905 2.42268 2.42796 2.48764 3.47513 3.60406 3.73639 3.74675 3.81294 3.85957 -77.08790 -77.08788 -14.30877 -14.30877 -14.30877 -14.30876 -6.55501 -6.55480 -4.71859 -4.71852 -4.71674 -4.71600 -4.71259 -4.71224 -0.87858 -0.85550 -0.83221 -0.82498 -0.64327 -0.53840 -0.48917 -0.48744 -0.47422 -0.47166 -0.45812 -0.41694 -0.35586 -0.28984 -0.27954 -0.25580 -0.23934 -0.21265 -0.20441 0.02025 0.04799 0.09521 0.09945 0.12142 0.12492 0.12918 0.13514 0.15716 0.17057 0.17572 0.18683 0.19439 0.31448 0.36879 0.37135 0.39142 0.39267 0.42058 0.42580 0.45977 0.48428 0.53232 0.63121 0.69554 0.69618 0.71850 0.72467 0.77911 0.80704 0.81848 0.84411 0.86676 0.86796 0.88980 0.89931 0.90298 0.90463 0.92345 0.94181 0.95971 0.96166 0.96558 0.98005 0.98208 1.03279 1.06613 1.08243 1.10205 1.14170 1.21854 1.22072 1.24852 1.41012 1.45307 1.70734 1.71256 1.74697 1.77706 1.79167 1.79411 1.86523 1.93891 2.10924 2.13769 2.13778 2.21640 2.30102 2.32392 2.38720 2.40388 2.40905 2.42268 2.42796 2.48764 3.47513 3.60406 3.73639 3.74675 3.81294 3.85957 1-AG. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 P P N N N N H H H H H H H H 0.435679 0.435679 -0.850788 -0.850788 -0.850788 -0.850788 0.311896 0.321053 0.311896 0.321053 0.311896 0.321053 0.311896 0.321053 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 P P N N N N H H H H H H H H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.00000 0.0000 0.0000 0.0000 0.0000 -48.5778 -37.7632 -52.8511 5.8748 0.0000 0.0000 -2.1804 8.6342 -6.4537 5.8748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -129.2693 -465.2582 -431.8609 1.9664 0.0000 -23.0204 0.0000 0.0000 0.0000 -114.8351 -72.7545 -101.0576 0.0000 0.0000 2.7394 functional with IExCor= 402 diagonalized for initial guess. = 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 : IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 = 1.000000 1.000000 1.000000 1.000000 (BU)|(AG)|(BG)|(BU)|(AU)|(AG)|(AG)|(BU)|(AG)|(AU)|(BG)|(BU)|(BU)|(AG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(BG)|(AU)|(AU)|(BG)|(AG)|(AG)|(BU)|(AU)|(BG)|(BU)|(?A) (?A)|(AU)|(BG)|(AG)|(AG)|(BU)|(BG)|(BU)|(BU)|(AU)|(AG)|(AU)|(BG)|(AG)|(AG)|(BU)|(AU)|(AG)|(BG)|(BU)|(AU)|(BU)|(BU)|(AG)|(BU)|(AU)|(AG)|(BG)|(BU)|(AG)|(BG)|(AG)|(AU)|(BU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BG)|(BU)|(AG)|(BG)|(AU)|(AU)|(AU)|(AG)|(BG)|(BU)|(BG)|(AU)|(BU)|(BU)|(AG)|(AU)|(BG)|(AU)|(BG)|(BU)|(AG)|(AG)|(BU)|(BG)|(BU)|(AU)|(AG)|(AG)|(BU)|(AU)|(BG)|(BU)|(AG)|(AU)|(BG)|(AG)|(BU)|(AG)|(AU)|(BG)|(BU) 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 57.205 -1.907 79.898 0.000 0.000 73.270 86.155 -8.085 109.677 0.000 0.000 113.653 1 2 3 4 5 6 7 8 9 10 11 12 13 14 P P N N N N H H H H H H H H 31 31 14 14 14 14 1 1 1 1 1 1 1 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 P 31 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2 P 31 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 N 14 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 N 14 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5 N 14 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6 N 14 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 11 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 13 H 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 15 7 7 7 7 1 1 1 1 1 1 1 1 0.089040307 0.000000000 -0.006625702 -0.089040307 0.000000000 0.006625702 0.005053275 -0.001018252 0.000062643 0.005053275 0.001018252 0.000062643 -0.005053275 -0.001018252 -0.000062643 -0.005053275 0.001018252 -0.000062643 -0.000344329 0.000496064 -0.000208703 -0.000325227 -0.000084730 -0.000206010 -0.000344329 -0.000496064 -0.000208703 -0.000325227 0.000084730 -0.000206010 0.000344329 0.000496064 0.000208703 0.000325227 -0.000084730 0.000206010 0.000344329 -0.000496064 0.000208703 0.000325227 0.000084730 0.000206010 0.089040307 0.019550126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3892 0.3963 0.3976 0.3986 0.3979 0.3984 0.3992 0.6360 0.6425 0.6457 0.6470 0.6480 0.7865 0.7968 0.8218 0.8188 0.8196 0.8916 0.9106 0.9777 0.9775 0.9898 0.9671 0.9846 0.9808 0.9834 0.9845 0.9861 0.9832 0.9836 0.9830 0.9837 0.9839 13 -906.461646707 0.9839 0.9839 1 2 3 4 5 6 7 8 9 10 11 12 13 14 P P N N N N H H H H H H H H 31 31 14 14 14 14 1 1 1 1 1 1 1 1 0.14401 -0.14401 0.05954 0.05954 -0.05954 -0.05954 0.00113 0.01416 0.00113 0.01416 -0.00113 -0.01416 -0.00113 -0.01416 130.40695 -130.40695 9.61908 9.61908 -9.61908 -9.61908 2.52244 31.65646 2.52244 31.65646 -2.52244 -31.65646 -2.52244 -31.65646 46.53244 -46.53244 3.43233 3.43233 -3.43233 -3.43233 0.90007 11.29581 0.90007 11.29581 -0.90007 -11.29581 -0.90007 -11.29581 43.49908 -43.49908 3.20858 3.20858 -3.20858 -3.20858 0.84139 10.55946 0.84139 10.55946 -0.84139 -10.55946 -0.84139 -10.55946 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.569821 0.569821 0.131442 0.131442 -0.131442 -0.131442 0.015601 -0.005696 0.015601 -0.005696 -0.015601 0.005696 -0.015601 0.005696 1.687071 -1.687071 -0.038752 -0.038752 0.038752 0.038752 -0.008121 -0.004320 -0.008121 -0.004320 0.008121 0.004320 0.008121 0.004320 -1.117250 1.117250 -0.092690 -0.092690 0.092690 0.092690 -0.007481 0.010016 -0.007481 0.010016 0.007481 -0.010016 0.007481 -0.010016 1 2 3 4 5 6 7 8 9 10 11 12 13 14 1.326169 -1.326169 0.121287 0.121287 -0.121287 -0.121287 -0.016967 0.000787 -0.016967 0.000787 0.016967 -0.000787 0.016967 -0.000787 0.000000 0.000000 -0.040999 0.040999 -0.040999 0.040999 0.003861 0.006025 -0.003861 -0.006025 0.003861 0.006025 -0.003861 -0.006025 0.000000 0.000000 -0.040992 0.040992 -0.040992 0.040992 -0.011512 0.011220 0.011512 -0.011220 -0.011512 0.011220 0.011512 -0.011220 PT2595.600S 2011-12-13T23:45:17.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9078 -0.4195 0.0 0.0 0.0 1.0 0.4195 0.9078 0.0 -1.1827 -1.1173 2.2999 -255.674 -241.531 497.206 -91.231 -86.184 177.415 -85.284 -80.566 165.85 1 P 31 0.4195 0.9078 0.0 0.0 0.0 1.0 0.9078 -0.4195 0.0 -2.2999 1.1173 1.1827 -497.206 241.531 255.674 -177.415 86.184 91.231 -165.85 80.566 85.284 2 P 31 -0.2103 0.6745 0.7077 0.4511 -0.5752 0.6824 0.8673 0.4627 -0.1833 -0.1196 -0.0852 0.2048 -4.612 -3.287 7.899 -1.646 -1.173 2.819 -1.538 -1.097 2.635 3 N 14 0.2103 -0.6745 0.7077 -0.4511 0.5752 0.6824 0.8673 0.4627 0.1833 -0.1196 -0.0852 0.2048 -4.612 -3.287 7.899 -1.646 -1.173 2.819 -1.538 -1.097 2.635 4 N 14 0.8673 0.4627 0.1833 -0.4511 0.5752 0.6824 0.2103 -0.6745 0.7077 -0.2048 0.0852 0.1196 -7.899 3.287 4.612 -2.819 1.173 1.646 -2.635 1.097 1.538 5 N 14 0.8673 0.4627 -0.1833 0.4511 -0.5752 0.6824 -0.2103 0.6745 0.7077 -0.2048 0.0852 0.1196 -7.899 3.287 4.612 -2.819 1.173 1.646 -2.635 1.097 1.538 6 N 14 0.299 0.7903 0.5348 -0.4663 -0.368 0.8045 0.8326 -0.4899 0.2584 -0.0223 -0.0045 0.0268 -11.915 -2.376 14.291 -4.252 -0.848 5.099 -3.975 -0.792 4.767 7 H 1 0.4263 0.7477 -0.5091 0.8726 -0.4882 0.0137 0.2383 0.4501 0.8606 -0.0115 -0.006 0.0176 -6.141 -3.223 9.365 -2.191 -1.15 3.342 -2.048 -1.075 3.124 8 H 1 0.299 0.7903 -0.5348 0.4663 0.368 0.8045 0.8326 -0.4899 -0.2584 -0.0223 -0.0045 0.0268 -11.915 -2.376 14.291 -4.252 -0.848 5.099 -3.975 -0.792 4.767 9 H 1 0.4263 0.7477 0.5091 0.8726 -0.4882 -0.0137 -0.2383 -0.4501 0.8606 -0.0115 -0.006 0.0176 -6.141 -3.223 9.365 -2.191 -1.15 3.342 -2.048 -1.075 3.124 10 H 1 0.8326 -0.4899 -0.2584 0.4663 0.368 0.8045 0.299 0.7903 -0.5348 -0.0268 0.0045 0.0223 -14.291 2.376 11.915 -5.099 0.848 4.252 -4.767 0.792 3.975 11 H 1 -0.2383 -0.4501 0.8606 0.8726 -0.4882 -0.0137 0.4263 0.7477 0.5091 -0.0176 0.006 0.0115 -9.365 3.223 6.141 -3.342 1.15 2.191 -3.124 1.075 2.048 12 H 1 0.8326 -0.4899 0.2584 -0.4663 -0.368 0.8045 0.299 0.7903 0.5348 -0.0268 0.0045 0.0223 -14.291 2.376 11.915 -5.099 0.848 4.252 -4.767 0.792 3.975 13 H 1 (BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BG)|(BU)|(AU)|(AG)|(BG)|(BU)|(AU)|(AG)|(AG)|(BU)|(AU)|(AG)|(BU)|(BG)|(BU)|(AU)|(BU)|(AG)|(AU)|(BU)|(AG)|(BG)|(BU)|(BG)|(AG)|(AG)|(BU)|(AU)|(AG)|(BG)|(BU)|(AU)|(BG)|(AG)|(AG)|(BU)|(BG)|(AU)|(BG)|(AU)|(AU)|(AG)|(BG)|(BU)|(AU)|(BG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(BG)|(AU)|(BU)|(AG)|(AG)|(BU)|(AU)|(BG)|(BU)|(AG)|(AU)|(BG)|(AG)|(BU)|(AG)|(AU)|(BG)|(BU)|Beta|Orbitals: (BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BG)|(BU)|(AU)|(AG)|(BG)|(BU)|(AU)|(AG)|(AG)|(BU)|(AU)|(AG)|(BU)|(BG)|(BU)|(AU)|(BU)|(AG)|(AU)|(BU)|(AG)|(BG)|(BU)|(BG)|(AG)|(AG)|(BU)|(AU)|(AG)|(BG)|(BU)|(AU)|(BG)|(AG)|(AG)|(BU)|(BG)|(AU)|(BG)|(AU)|(AU)|(AG)|(BG)|(BU)|(AU)|(BG)|(BU)|(BU)|(AG)|(AU)|(BG)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(BG)|(AU)|(BU)|(AG)|(AG)|(BU)|(AU)|(BG)|(BU)|(AG)|(AU)|(BG)|(AG)|(BU)|(AG)|(AU)|(BG)|(BU) (BG)|(?D)|(BG)|(?D)|(BG)|(BG)|(?D)|(?D)|(BG)|(BG)|(?D)|(BG)|(?D)|(BG)|(BG)|(BG)|(BG)|(?D)|(BG)|(BG)|(?D)|(?D)|(BG)|(BG)|(BG)|(?D)|(BG)|(?D)|(BG)|(?D)|(BG)|(?D)|(BG)|(?D)|(BG)|(BG)|(BG)|(?D)|(BG)|(?D)|(BG)|(?D)|(?D)|(BG)|(BG)|(?D)|(?D)|(?D)|(BG)|(?D)|(BG)|(?D)|(BG)|(?D)|(BG)|(?E)|(?E)|(?A)|(?A)|(?E)|(?E)|(?A)|(?A)|(?B)|(?B)|(?F)|(?F)|(?F)|(?F)|(?B)|(?B)|(?F)|(?B)|(?F)|(?B)|(?C)|(?C)|(?C)|(?B)|(?B)|(?C)|Beta|Orbitals: (BG)|(?D)|(BG)|(?D)|(BG)|(BG)|(?D)|(?D)|(BG)|(BG)|(?D)|(BG)|(?D)|(BG)|(BG)|(BG)|(BG)|(?D)|(BG)|(BG)|(?D)|(?D)|(BG)|(BG)|(BG)|(?D)|(BG)|(?D)|(BG)|(?D)|(BG)|(?D)|(BG)|(?D)|(BG)|(BG)|(BG)|(?D)|(BG)|(?D)|(BG)|(?D)|(?D)|(BG)|(BG)|(?D)|(?D)|(?D)|(BG)|(?D)|(BG)|(?D)|(BG)|(?D)|(BG)|(?E)|(?E)|(?A)|(?A)|(?E)|(?E)|(?A)|(?A)|(?B)|(?B)|(?F)|(?F)|(?F)|(?F)|(?B)|(?B)|(?F)|(?B)|(?F)|(?B)|(?C)|(?C)|(?C)|(?B)|(?B)|(?C)|Unable|to|determine|electronic|state:|an|orbital|has|unidentified|symmetry.|Alpha|occ.|eigenvalues|--|-77.10332|-77.09983|-14.32227|-14.32226|-14.32042|Alpha|occ.|eigenvalues|--|-14.32042|-6.56584|-6.56213|-4.72960|-4.72887|Alpha|occ.|eigenvalues|--|-4.72678|-4.72429|-4.72242|-4.71772|-0.87610|Alpha|occ.|eigenvalues|--|-0.86538|-0.84116|-0.83229|-0.58823|-0.57024|Alpha|occ.|eigenvalues|--|-0.51261|-0.49407|-0.48960|-0.47877|-0.44538|Alpha|occ.|eigenvalues|--|-0.43887|-0.32873|-0.31014|-0.27359|-0.25573|Alpha|occ.|eigenvalues|--|-0.24970|-0.23339|-0.17180|Alpha|virt.|eigenvalues|--|-0.06668|0.04661|0.04760|0.06877|0.08391|Alpha|virt.|eigenvalues|--|0.13394|0.13662|0.14410|0.14786|0.15677|Alpha|virt.|eigenvalues|--|0.15948|0.16640|0.21935|0.29971|0.32958|Alpha|virt.|eigenvalues|--|0.35262|0.35802|0.39133|0.39278|0.40946|Alpha|virt.|eigenvalues|--|0.41649|0.55818|0.57883|0.58775|0.63106|Alpha|virt.|eigenvalues|--|0.63653|0.69737|0.70239|0.72899|0.73549|Alpha|virt.|eigenvalues|--|0.75118|0.79545|0.80154|0.84895|0.85261|Alpha|virt.|eigenvalues|--|0.86806|0.88520|0.89511|0.90524|0.91409|Alpha|virt.|eigenvalues|--|0.91504|0.92404|0.94380|0.95225|0.99010|Alpha|virt.|eigenvalues|--|0.99016|1.03388|1.04814|1.06323|1.12853|Alpha|virt.|eigenvalues|--|1.15255|1.19073|1.20311|1.24385|1.31831|Alpha|virt.|eigenvalues|--|1.69140|1.69701|1.71659|1.72382|1.77401|Alpha|virt.|eigenvalues|--|1.78340|1.86057|1.86715|2.13112|2.14164|Alpha|virt.|eigenvalues|--|2.15728|2.16920|2.24891|2.26647|2.36171|Alpha|virt.|eigenvalues|--|2.37716|2.37994|2.40323|2.41670|2.50846|Alpha|virt.|eigenvalues|--|3.51213|3.52299|3.68104|3.75024|3.76052|Alpha|virt.|eigenvalues|--|3.76611|Beta|occ.|eigenvalues|--|-77.10332|-77.09983|-14.32227|-14.32226|-14.32042|Beta|occ.|eigenvalues|--|-14.32042|-6.56584|-6.56213|-4.72960|-4.72887|Beta|occ.|eigenvalues|--|-4.72678|-4.72429|-4.72242|-4.71772|-0.87610|Beta|occ.|eigenvalues|--|-0.86538|-0.84116|-0.83229|-0.58823|-0.57024|Beta|occ.|eigenvalues|--|-0.51261|-0.49407|-0.48960|-0.47877|-0.44538|Beta|occ.|eigenvalues|--|-0.43887|-0.32873|-0.31014|-0.27359|-0.25573|Beta|occ.|eigenvalues|--|-0.24970|-0.23339|-0.17180|Beta|virt.|eigenvalues|--|-0.06668|0.04661|0.04760|0.06877|0.08391|Beta|virt.|eigenvalues|--|0.13394|0.13662|0.14410|0.14786|0.15677|Beta|virt.|eigenvalues|--|0.15948|0.16640|0.21935|0.29971|0.32958|Beta|virt.|eigenvalues|--|0.35262|0.35802|0.39133|0.39278|0.40946|Beta|virt.|eigenvalues|--|0.41649|0.55818|0.57883|0.58775|0.63106|Beta|virt.|eigenvalues|--|0.63653|0.69737|0.70239|0.72899|0.73549|Beta|virt.|eigenvalues|--|0.75118|0.79545|0.80154|0.84895|0.85261|Beta|virt.|eigenvalues|--|0.86806|0.88520|0.89511|0.90524|0.91409|Beta|virt.|eigenvalues|--|0.91504|0.92404|0.94380|0.95225|0.99010|Beta|virt.|eigenvalues|--|0.99016|1.03388|1.04814|1.06323|1.12853|Beta|virt.|eigenvalues|--|1.15255|1.19073|1.20311|1.24385|1.31831|Beta|virt.|eigenvalues|--|1.69140|1.69701|1.71659|1.72382|1.77401|Beta|virt.|eigenvalues|--|1.78340|1.86057|1.86715|2.13112|2.14164|Beta|virt.|eigenvalues|--|2.15728|2.16920|2.24891|2.26647|2.36171|Beta|virt.|eigenvalues|--|2.37716|2.37994|2.40323|2.41670|2.50846|Beta|virt.|eigenvalues|--|3.51213|3.52299|3.68104|3.75024|3.76052|Beta|virt.|eigenvalues|--|3.76611|Condensed|to|atoms|(all|electrons):|1|2|3|4|5|6|1|P|14.389167|0.012588|0.155628|0.155628|-0.003360|-0.003360|2|P|0.012588|14.389167|-0.003360|-0.003360|0.155628|0.155628|3|N|0.155628|-0.003360|7.146602|-0.032183|-0.007796|-0.000072|4|N|0.155628|-0.003360|-0.032183|7.146602|-0.000072|-0.007796|5|N|-0.003360|0.155628|-0.007796|-0.000072|7.146602|-0.032183|6|N|-0.003360|0.155628|-0.000072|-0.007796|-0.032183|7.146602|7|H|-0.020743|0.005949|0.293658|-0.002349|0.010270|-0.000007|8|H|-0.018240|0.000432|0.302573|0.000460|0.000090|-0.000002|9|H|-0.020743|0.005949|-0.002349|0.293658|-0.000007|0.010270|10|H|-0.018240|0.000432|0.000460|0.302573|-0.000002|0.000090|11|H|0.005949|-0.020743|0.010270|-0.000007|0.293658|-0.002349|12|H|0.000432|-0.018240|0.000090|-0.000002|0.302573|0.000460|13|H|0.005949|-0.020743|-0.000007|0.010270|-0.002349|0.293658|14|H|0.000432|-0.018240|-0.000002|0.000090|0.000460|0.302573|7|8|9|10|11|12|1|P|-0.020743|-0.018240|-0.020743|-0.018240|0.005949|0.000432|2|P|0.005949|0.000432|0.005949|0.000432|-0.020743|-0.018240|3|N|0.293658|0.302573|-0.002349|0.000460|0.010270|0.000090|4|N|-0.002349|0.000460|0.293658|0.302573|-0.000007|-0.000002|5|N|0.010270|0.000090|-0.000007|-0.000002|0.293658|0.302573|6|N|-0.000007|-0.000002|0.010270|0.000090|-0.002349|0.000460|7|H|0.386607|-0.023704|0.002217|-0.000118|-0.003267|-0.000023|8|H|-0.023704|0.405921|-0.000118|0.000093|-0.000023|0.000005|9|H|0.002217|-0.000118|0.386607|-0.023704|-0.000033|0.000002|10|H|-0.000118|0.000093|-0.023704|0.405921|0.000002|0.000000|11|H|-0.003267|-0.000023|-0.000033|0.000002|0.386607|-0.023704|12|H|-0.000023|0.000005|0.000002|0.000000|-0.023704|0.405921|13|H|-0.000033|0.000002|-0.003267|-0.000023|0.002217|-0.000118|14|H|0.000002|0.000000|-0.000023|0.000005|-0.000118|0.000093|13|14|1|P|0.005949|0.000432|2|P|-0.020743|-0.018240|3|N|-0.000007|-0.000002|4|N|0.010270|0.000090|5|N|-0.002349|0.000460|6|N|0.293658|0.302573|7|H|-0.000033|0.000002|8|H|0.000002|0.000000|9|H|-0.003267|-0.000023|10|H|-0.000023|0.000005|11|H|0.002217|-0.000118|12|H|-0.000118|0.000093|13|H|0.386607|-0.023704|14|H|-0.023704|0.405921|Mulliken|atomic|charges:|1|1|P|0.358915|2|P|0.358915|3|N|-0.863510|4|N|-0.863510|5|N|-0.863510|6|N|-0.863510|7|H|0.351541|8|H|0.332512|9|H|0.351541|10|H|0.332512|11|H|0.351541|12|H|0.332512|13|H|0.351541|14|H|0.332512|Sum|of|Mulliken|charges=|0.00000|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.358915|2|P|0.358915|3|N|-0.179457|4|N|-0.179457|5|N|-0.179457|6|N|-0.179457|7|H|0.000000|8|H|0.000000|9|H|0.000000|10|H|0.000000|11|H|0.000000|12|H|0.000000|13|H|0.000000|14|H|0.000000|Sum|of|Mulliken|charges=|0.00000|Atomic-Atomic|Spin|Densities.|1|2|3|4|5|6|1|P|1.080347|0.000000|-0.105254|-0.105254|-0.003260|-0.003260|2|P|0.000000|-1.080347|0.003260|0.003260|0.105254|0.105254|3|N|-0.105254|0.003260|0.157396|0.005377|0.000000|0.000000|4|N|-0.105254|0.003260|0.005377|0.157396|0.000000|0.000000|5|N|-0.003260|0.105254|0.000000|0.000000|-0.157396|-0.005377|6|N|-0.003260|0.105254|0.000000|0.000000|-0.005377|-0.157396|7|H|-0.012094|-0.001592|0.009495|0.000122|0.002006|0.000085|8|H|-0.005991|-0.000253|-0.010796|0.000031|0.000035|0.000000|9|H|-0.012094|-0.001592|0.000122|0.009495|0.000085|0.002006|10|H|-0.005991|-0.000253|0.000031|-0.010796|0.000000|0.000035|11|H|0.001592|0.012094|-0.002006|-0.000085|-0.009495|-0.000122|12|H|0.000253|0.005991|-0.000035|0.000000|0.010796|-0.000031|13|H|0.001592|0.012094|-0.000085|-0.002006|-0.000122|-0.009495|14|H|0.000253|0.005991|0.000000|-0.000035|-0.000031|0.010796|7|8|9|10|11|12|1|P|-0.012094|-0.005991|-0.012094|-0.005991|0.001592|0.000253|2|P|-0.001592|-0.000253|-0.001592|-0.000253|0.012094|0.005991|3|N|0.009495|-0.010796|0.000122|0.000031|-0.002006|-0.000035|4|N|0.000122|0.000031|0.009495|-0.010796|-0.000085|0.000000|5|N|0.002006|0.000035|0.000085|0.000000|-0.009495|0.010796|6|N|0.000085|0.000000|0.002006|0.000035|-0.000122|-0.000031|7|H|0.007549|-0.006484|0.000381|-0.000154|0.000000|-0.000089|8|H|-0.006484|0.044270|-0.000154|0.000161|0.000089|0.000000|9|H|0.000381|-0.000154|0.007549|-0.006484|0.000000|-0.000003|10|H|-0.000154|0.000161|-0.006484|0.044270|0.000003|0.000000|11|H|0.000000|0.000089|0.000000|0.000003|-0.007549|0.006484|12|H|-0.000089|0.000000|-0.000003|0.000000|0.006484|-0.044270|13|H|0.000000|0.000003|0.000000|0.000089|-0.000381|0.000154|14|H|-0.000003|0.000000|-0.000089|0.000000|0.000154|-0.000161|13|14|1|P|0.001592|0.000253|2|P|0.012094|0.005991|3|N|-0.000085|0.000000|4|N|-0.002006|-0.000035|5|N|-0.000122|-0.000031|6|N|-0.009495|0.010796|7|H|0.000000|-0.000003|8|H|0.000003|0.000000|9|H|0.000000|-0.000089|10|H|0.000089|0.000000|11|H|-0.000381|0.000154|12|H|0.000154|-0.000161|13|H|-0.007549|0.006484|14|H|0.006484|-0.044270|Mulliken|atomic|spin|densities:|1|1|P|0.830840|2|P|-0.830840|3|N|0.057502|4|N|0.057502|5|N|-0.057502|6|N|-0.057502|7|H|-0.000778|8|H|0.020911|9|H|-0.000778|10|H|0.020911|11|H|0.000778|12|H|-0.020911|13|H|0.000778|14|H|-0.020911|Sum|of|Mulliken|spin|densities=|0.00000|Electronic|spatial|extent|(au):|<R**2>=|1169.2107|Charge=|0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|0.0000|Tot=|0.0000|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-51.2699|YY=|-51.5633|ZZ=|-44.8490|XY=|8.5509|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-2.0425|YY=|-2.3360|ZZ=|4.3784|XY=|8.5509|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|0.0000|XYY=|0.0000|XXY=|0.0000|XXZ=|0.0000|XZZ=|0.0000|YZZ=|0.0000|YYZ=|0.0000|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-145.7872|YYYY=|-1023.7749|ZZZZ=|-369.5908|XXXY=|17.4371|XXXZ=|0.0000|YYYX=|66.5460|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-202.2376|XXZZ=|-72.9161|YYZZ=|-165.5050|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|36.2822|N-N=|3.689796660707D+02|E-N=-2.883742993425D+03|KE=|9.017945773825D+02 (BU)|(AG)|(BG)|(AU)|(BU)|(AG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(BG)|(AU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG) (BU)|(AG)|(BG)|(AU)|(BU)|(AG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(BG)|(AU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG) (?A)|(?A)|(?B)|(?A)|(?B)|(?A)|(?A)|(?A)|(?C)|(?B)|(?B)|(?C)|(?C)|(?C)|(BG)|(BG)|(?B)|(?B)|(BG)|(BG)|(BG)|(?D)|(BG)|(?D)|(?D)|(?D)|(BG)|(BG)|(BG)|(BG)|(?D)|(?D)|(BG) (?A)|(?A)|(?B)|(?A)|(?B)|(?A)|(?A)|(?A)|(?C)|(?B)|(?B)|(?C)|(?C)|(?C)|(BG)|(BG)|(?B)|(?B)|(BG)|(BG)|(BG)|(?D)|(BG)|(?D)|(?D)|(?D)|(BG)|(BG)|(BG)|(BG)|(?D)|(?D)|(BG) GINC-CL021 CPYE 2011-12-13T00:00:00.000 1 PAm2_bis_C2h_PPrelaxedscan 0 1 P1X=2.,s,10,0.1 N1P=1.71696053 H1BN=1.0146061 H1CN=1.01453341 N1PX=68.37800236 H1BNP=123.1785807 H1CNP=118.38263693 N1PXX=118.73825127 H1BNPX=19.52954342 H1CNPX=-186.93854214 Version=AM64L-G03RevD.02 HF=-906.5211175,-906.5388061,-906.5348952,-906.5223176,-906.5072204,-906.4922943,-906.4786857,-906.4687257,-906.4628851,-906.4595486,-906.4616467 S2=0.,0.,0.,0.,0.,0.,0.,0.399227,0.647997,0.819628,0.983861 S2-1=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. S2A=0.,0.,0.,0.,0.,0.,0.,0.005815,0.017237,0.030354,0.047476 RMSD=1.520e-09,9.679e-09,6.404e-09,5.425e-09,3.983e-09,4.176e-09,6.555e-09,5.599e-09,2.131e-09,2.900e-09,2.273e-09 Thermal=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. PG=C02H [SGH(P2),X(H8N4)] 1 1. 1 P1X 2 90. 1 1. 3 90. 2 180. 0 1 P1X 2 90. 3 180. 0 3 N1P 1 N1PX 2 N1PXX 0 3 N1P 1 N1PX 2 -N1PXX 0 5 N1P 1 N1PX 4 N1PXX 0 5 N1P 1 N1PX 4 -N1PXX 0 6 H1BN 3 H1BNP 1 H1BNPX 0 6 H1CN 3 H1CNP 1 H1CNPX 0 7 H1BN 3 H1BNP 1 -H1BNPX 0 7 H1CN 3 H1CNP 1 -H1CNPX 0 8 H1BN 5 H1BNP 1 H1BNPX 0 8 H1CN 5 H1CNP 1 H1CNPX 0 9 H1BN 5 H1BNP 1 -H1BNPX 0 9 H1CN 5 H1CNP 1 -H1CNPX 0 Gaussian 03 13-Dec-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117.97432199999999 AuxInfo=1/0/N:3,4,1;5,6,2/E:2*(1,2)/CRV:2*3.2/rA:14nP2P2NNNNHHHHHHHH/rB:;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:-.3995,.9167,0;.3995,-.9167,0;.3995,1.4815,1.4189;.3995,1.4815,-1.4189;-.3995,-1.4815,1.4189;-.3995,-1.4815,-1.4189;1.4061,1.3915,1.5311;.0515,2.3469,1.8158;1.4061,1.3915,-1.5311;.0515,2.3469,-1.8158;-1.4061,-1.3915,1.5311;-.0515,-2.3469,1.8158;-1.4061,-1.3915,-1.5311;-.0515,-2.3469,-1.8158; mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PAm2_bis_C2h_PPrelaxedscan.chk #N ub3lyp/6-31+g* FOpt=(CalcFC,z-matrix) geom=modify SCF=XQC guess=(mi 1/10=4,14=-1,18=40,26=3,29=6,38=1/1,3 2/14=103,29=3,40=1/2 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,74=-5/1,2,3 4/7=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=4,14=-1,18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99//99 2/29=3/2 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,74=-5/1,2,3 4/7=2,9=2,13=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/14=-1,18=40/3(-5) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Berny optimization. 3.00e-01 1.00e-07 1.00e-06 Berny optimization. local minimum Step number 6 out of a maximum of 20 on scan point 11 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00683 0.13181 0.16872 0.43177 1.05270 1.38825 1.80246 1.85106 2.30136 1000.00000 0.00000000e+00 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000039 0.000559 0.000255 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.326835e-09 Optimization completed. -- Stationary point found. 10 3.1516317 2.1801448 1.4756131 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117.97432199999999 AuxInfo=1/0/N:3,4,1;5,6,2/E:2*(1,2)/CRV:2*3.2/rA:14nP2P2NNNNHHHHHHHH/rB:;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:-.5043,1.9354,0;.5043,-1.9354,0;.5043,2.4587,1.3079;.5043,2.4587,-1.3079;-.5043,-2.4587,1.3079;-.5043,-2.4587,-1.3079;1.468,2.1305,1.337;.0741,2.3344,2.2199;1.468,2.1305,-1.337;.0741,2.3344,-2.2199;-1.468,-2.1305,1.337;-.0741,-2.3344,2.2199;-1.468,-2.1305,-1.337;-.0741,-2.3344,-2.2199; 3.1443303 0.7779620 0.6878996 -77.10512 -77.10511 -14.32394 -14.32394 -14.32394 -14.32394 -6.57121 -6.57097 -4.73485 -4.73476 -4.73296 -4.73223 -4.72890 -4.72855 -0.89170 -0.86787 -0.84474 -0.83725 -0.65791 -0.55419 -0.50184 -0.50099 -0.48740 -0.48437 -0.47338 -0.43273 -0.37396 -0.30363 -0.29142 -0.27015 -0.25459 -0.22580 -0.21939 -0.01607 0.00222 0.00471 0.01878 0.03663 0.04495 0.05301 0.05691 0.07697 0.08788 0.08957 0.09507 0.09895 0.11393 0.11838 0.12408 0.15032 0.15034 0.16326 0.16937 0.17233 0.17846 0.18347 0.18351 0.19377 0.20865 0.21227 0.22036 0.22547 0.24325 0.26000 0.26380 0.31099 0.31175 0.32424 0.34142 0.39599 0.42450 0.45701 0.45978 0.51389 0.53358 0.55129 0.55310 0.57344 0.57401 0.65859 0.73843 0.80141 0.80421 0.82019 0.85156 0.86271 0.89311 0.94494 0.95379 0.95550 0.98465 1.00785 1.01034 1.01353 1.02153 1.03635 1.04483 1.05046 1.06695 1.07913 1.08819 1.09388 1.10715 1.13604 1.14745 1.16273 1.17395 1.25109 1.28037 1.31749 1.41649 1.51980 1.70314 1.70628 1.74485 1.76567 1.77025 1.79017 1.86610 1.94914 2.13014 2.15309 2.16111 2.23983 2.31102 2.35278 2.40167 2.41695 2.44427 2.44900 2.45650 2.50229 3.48088 3.60313 3.83295 3.84410 3.87075 3.92413 -77.10512 -77.10511 -14.32394 -14.32394 -14.32394 -14.32394 -6.57121 -6.57097 -4.73485 -4.73476 -4.73296 -4.73223 -4.72890 -4.72855 -0.89170 -0.86787 -0.84474 -0.83725 -0.65791 -0.55419 -0.50184 -0.50099 -0.48740 -0.48437 -0.47338 -0.43273 -0.37396 -0.30363 -0.29142 -0.27015 -0.25459 -0.22580 -0.21939 -0.01607 0.00222 0.00471 0.01878 0.03663 0.04495 0.05301 0.05691 0.07697 0.08788 0.08957 0.09507 0.09895 0.11393 0.11838 0.12408 0.15032 0.15034 0.16326 0.16937 0.17233 0.17846 0.18347 0.18351 0.19377 0.20865 0.21227 0.22036 0.22547 0.24325 0.26000 0.26380 0.31099 0.31175 0.32424 0.34142 0.39599 0.42450 0.45701 0.45978 0.51389 0.53358 0.55129 0.55310 0.57344 0.57401 0.65859 0.73843 0.80141 0.80421 0.82019 0.85156 0.86271 0.89311 0.94494 0.95379 0.95550 0.98465 1.00785 1.01034 1.01353 1.02153 1.03635 1.04483 1.05046 1.06695 1.07913 1.08819 1.09388 1.10715 1.13604 1.14745 1.16273 1.17395 1.25109 1.28037 1.31749 1.41649 1.51980 1.70314 1.70628 1.74485 1.76567 1.77025 1.79017 1.86610 1.94914 2.13014 2.15309 2.16111 2.23983 2.31102 2.35278 2.40167 2.41695 2.44427 2.44900 2.45650 2.50229 3.48088 3.60313 3.83295 3.84410 3.87075 3.92413 1-AG. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 P P N N N N H H H H H H H H 0.497108 0.497108 -1.025369 -1.025369 -1.025369 -1.025369 0.379854 0.396962 0.379854 0.396962 0.379854 0.396962 0.379854 0.396962 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 P P N N N N H H H H H H H H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.00000 0.0000 0.0000 0.0000 0.0000 -50.3305 -41.5892 -54.2836 4.2757 0.0000 0.0000 -1.5961 7.1452 -5.5492 4.2757 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -146.6668 -520.3827 -470.3875 -1.4396 0.0000 -37.7770 0.0000 0.0000 0.0000 -125.8730 -79.5124 -107.1769 0.0000 0.0000 0.5388 functional with IExCor= 402 diagonalized for initial guess. = 3.48D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 = 1.000000 1.000000 1.000000 1.000000 (BU)|(AG)|(BG)|(BU)|(AU)|(AG)|(AG)|(BU)|(AG)|(AU)|(BG)|(BU)|(BU)|(AG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(BG)|(AU)|(AU)|(BG)|(AG)|(AG)|(BU)|(AU)|(BG)|(BU)|(?A) (?A)|(AU)|(AG)|(BG)|(BU)|(AG)|(BU)|(AU)|(BG)|(BU)|(AG)|(BG)|(AU)|(AG)|(AG)|(BU)|(AU)|(BU)|(AU)|(BU)|(BG)|(AG)|(BU)|(BG)|(AG)|(BU)|(AG)|(AU)|(BG)|(AU)|(AG)|(BU)|(AG)|(AU)|(BU)|(BG)|(BG)|(AG)|(BU)|(AG)|(BG)|(BU)|(AU)|(BU)|(AU)|(AG)|(BU)|(AG)|(BG)|(BU)|(AG)|(BG)|(AG)|(AU)|(AG)|(AU)|(BU)|(AG)|(BG)|(BU)|(AU)|(BG)|(BG)|(BU)|(AU)|(AG)|(AG)|(AU)|(BU)|(AU)|(BG)|(BG)|(BU)|(AG)|(BU)|(BG)|(AU)|(BU)|(AG)|(BG)|(AU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(BG)|(BU)|(AU)|(AG)|(AG)|(BU)|(AU)|(BG)|(AG)|(AU)|(BU)|(BG)|(AG)|(BU)|(AU)|(AG)|(BG)|(BU) 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 75.461 0.466 95.684 0.000 0.000 93.282 109.045 -4.561 128.921 0.000 0.000 135.200 1 2 3 4 5 6 7 8 9 10 11 12 13 14 P P N N N N H H H H H H H H 31 31 14 14 14 14 1 1 1 1 1 1 1 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.9371 0.349 0.0 0.0 0.0 1.0 -0.349 0.9371 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 1 P 31 0.9371 0.349 0.0 0.0 0.0 1.0 -0.349 0.9371 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 2 P 31 0.0865 -0.1983 0.9763 0.7119 -0.6732 -0.1998 0.6969 0.7123 0.0829 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 N 14 -0.0865 0.1983 0.9763 0.7119 -0.6732 0.1998 0.6969 0.7123 -0.0829 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 N 14 -0.0865 0.1983 0.9763 0.7119 -0.6732 0.1998 0.6969 0.7123 -0.0829 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5 N 14 0.0865 -0.1983 0.9763 0.7119 -0.6732 -0.1998 0.6969 0.7123 0.0829 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6 N 14 0.9837 -0.1709 0.0554 -0.1043 -0.2922 0.9507 0.1463 0.941 0.3053 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7 H 1 -0.4778 0.8118 0.3357 -0.2323 -0.4853 0.8429 0.8472 0.3247 0.4204 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8 H 1 0.9837 -0.1709 -0.0554 0.1043 0.2922 0.9507 0.1463 0.941 -0.3053 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9 H 1 -0.4778 0.8118 -0.3357 0.2323 0.4853 0.8429 0.8472 0.3247 -0.4204 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10 H 1 0.9837 -0.1709 -0.0554 0.1043 0.2922 0.9507 0.1463 0.941 -0.3053 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 11 H 1 -0.4778 0.8118 -0.3357 0.2323 0.4853 0.8429 0.8472 0.3247 -0.4204 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12 H 1 0.9837 -0.1709 0.0554 -0.1043 -0.2922 0.9507 0.1463 0.941 0.3053 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 13 H 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 15 7 7 7 7 1 1 1 1 1 1 1 1 0.090024180 0.000000000 -0.007217916 -0.090024180 0.000000000 0.007217916 0.005258373 -0.001205823 0.000253035 0.005258373 0.001205823 0.000253035 -0.005258373 -0.001205823 -0.000253035 -0.005258373 0.001205823 -0.000253035 -0.000324265 0.000480017 -0.000188206 -0.000318168 0.000004614 -0.000311217 -0.000324265 -0.000480017 -0.000188206 -0.000318168 -0.000004614 -0.000311217 0.000324265 0.000480017 0.000188206 0.000318168 0.000004614 0.000311217 0.000324265 -0.000480017 0.000188206 0.000318168 -0.000004614 0.000311217 0.090024180 0.019779651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3854 0.3892 0.3896 0.3900 0.3795 0.3904 0.3802 0.3858 0.3739 0.3919 0.3758 0.3896 0.3750 0.3907 0.3752 0.3903 0.3750 0.3906 0.3750 0.3906 0.6230 0.6283 0.6318 0.6372 0.6436 0.6391 0.6404 0.6410 0.6407 0.6402 0.6405 0.7838 0.7888 0.7950 0.7945 0.7946 0.7904 0.7744 0.7524 0.7593 0.7503 0.7469 0.7481 0.7514 0.7540 0.7606 0.7630 0.7618 0.7608 0.7589 0.7589 0.8485 0.8505 0.8549 0.8544 0.8600 13 -906.495494847 0.8604 0.8604 1 2 3 4 5 6 7 8 9 10 11 12 13 14 P P N N N N H H H H H H H H 31 31 14 14 14 14 1 1 1 1 1 1 1 1 0.06521 -0.06521 0.02214 0.02214 -0.02214 -0.02214 0.00679 -0.00176 0.00679 -0.00176 -0.00679 0.00176 -0.00679 0.00176 59.04811 -59.04811 3.57710 3.57710 -3.57710 -3.57710 15.17827 -3.93797 15.17827 -3.93797 -15.17827 3.93797 -15.17827 3.93797 21.06983 -21.06983 1.27640 1.27640 -1.27640 -1.27640 5.41599 -1.40516 5.41599 -1.40516 -5.41599 1.40516 -5.41599 1.40516 19.69633 -19.69633 1.19319 1.19319 -1.19319 -1.19319 5.06293 -1.31356 5.06293 -1.31356 -5.06293 1.31356 -5.06293 1.31356 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.648513 0.648513 -0.133128 -0.133128 0.133128 0.133128 0.021371 -0.008306 0.021371 -0.008306 -0.021371 0.008306 -0.021371 0.008306 1.695740 -1.695740 0.259948 0.259948 -0.259948 -0.259948 -0.011599 -0.008119 -0.011599 -0.008119 0.011599 0.008119 0.011599 0.008119 -1.047227 1.047227 -0.126820 -0.126820 0.126820 0.126820 -0.009773 0.016425 -0.009773 0.016425 0.009773 -0.016425 0.009773 -0.016425 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -1.156264 1.156264 0.026435 0.026435 -0.026435 -0.026435 -0.001855 0.003733 -0.001855 0.003733 0.001855 -0.003733 0.001855 -0.003733 0.000000 0.000000 0.004499 -0.004499 0.004499 -0.004499 0.005403 -0.006586 -0.005403 0.006586 0.005403 -0.006586 -0.005403 0.006586 0.000000 0.000000 0.020034 -0.020034 0.020034 -0.020034 -0.000609 -0.003272 0.000609 0.003272 -0.000609 -0.003272 0.000609 0.003272 PT5289.700S 2011-12-14T01:28:15.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9252 0.3795 0.0 0.0 0.0 1.0 -0.3795 0.9252 0.0 -1.1228 -1.0472 2.1701 -242.741 -226.394 469.135 -86.616 -80.783 167.399 -80.97 -75.517 156.486 1 P 31 -0.3795 0.9252 0.0 0.0 0.0 1.0 0.9252 0.3795 0.0 -2.1701 1.0472 1.1228 -469.135 226.394 242.741 -167.399 80.783 86.616 -156.486 75.517 80.97 2 P 31 0.9331 -0.0442 -0.3569 0.3533 -0.0725 0.9327 0.0671 0.9964 0.052 -0.1361 -0.1267 0.2628 -5.249 -4.885 10.135 -1.873 -1.743 3.616 -1.751 -1.63 3.381 3 N 14 0.9331 -0.0442 0.3569 -0.3533 0.0725 0.9327 0.0671 0.9964 -0.052 -0.1361 -0.1267 0.2628 -5.249 -4.885 10.135 -1.873 -1.743 3.616 -1.751 -1.63 3.381 4 N 14 0.0671 0.9964 -0.052 -0.3533 0.0725 0.9327 0.9331 -0.0442 0.3569 -0.2628 0.1267 0.1361 -10.135 4.885 5.249 -3.616 1.743 1.873 -3.381 1.63 1.751 5 N 14 0.0671 0.9964 0.052 0.3533 -0.0725 0.9327 0.9331 -0.0442 -0.3569 -0.2628 0.1267 0.1361 -10.135 4.885 5.249 -3.616 1.743 1.873 -3.381 1.63 1.751 6 N 14 0.0114 0.9652 0.2612 -0.1755 -0.2552 0.9508 0.9844 -0.0567 0.1664 -0.0118 -0.0106 0.0224 -6.288 -5.659 11.947 -2.244 -2.019 4.263 -2.097 -1.888 3.985 7 H 1 0.7757 -0.6219 0.1073 0.5778 0.7682 0.2758 -0.254 -0.1519 0.9552 -0.0122 -0.0065 0.0187 -6.515 -3.461 9.976 -2.325 -1.235 3.56 -2.173 -1.154 3.328 8 H 1 0.0114 0.9652 -0.2612 0.1755 0.2552 0.9508 0.9844 -0.0567 -0.1664 -0.0118 -0.0106 0.0224 -6.288 -5.659 11.947 -2.244 -2.019 4.263 -2.097 -1.888 3.985 9 H 1 0.7757 -0.6219 -0.1073 0.5778 0.7682 -0.2758 0.254 0.1519 0.9552 -0.0122 -0.0065 0.0187 -6.515 -3.461 9.976 -2.325 -1.235 3.56 -2.173 -1.154 3.328 10 H 1 0.9844 -0.0567 -0.1664 0.1755 0.2552 0.9508 0.0114 0.9652 -0.2612 -0.0224 0.0106 0.0118 -11.947 5.659 6.288 -4.263 2.019 2.244 -3.985 1.888 2.097 11 H 1 0.254 0.1519 0.9552 0.5778 0.7682 -0.2758 0.7757 -0.6219 -0.1073 -0.0187 0.0065 0.0122 -9.976 3.461 6.515 -3.56 1.235 2.325 -3.328 1.154 2.173 12 H 1 0.9844 -0.0567 0.1664 -0.1755 -0.2552 0.9508 0.0114 0.9652 0.2612 -0.0224 0.0106 0.0118 -11.947 5.659 6.288 -4.263 2.019 2.244 -3.985 1.888 2.097 13 H 1 (BU)|(AU)|(AG)|(BU)|(BG)|(AG)|(BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(BG)|(BU)|(AU)|(AU)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(BG)|(AG)|(BU)|(BG)|(AG)|(AU)|(AG)|(AU)|(BU)|(AU)|(AG)|(BU)|(BG)|(BG)|(AG)|(BU)|(AG)|(BU)|(BG)|(BU)|(AU)|(AU)|(AG)|(BU)|(AG)|(BU)|(BG)|(AG)|(BG)|(AG)|(AU)|(AG)|(BU)|(AU)|(AG)|(BG)|(BU)|(AU)|(BG)|(BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(AU)|(AU)|(BG)|(BG)|(AG)|(BU)|(BU)|(BG)|(AU)|(BU)|(AG)|(BG)|(AU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(BG)|(BU)|(AU)|(AG)|(AG)|(BU)|(AU)|(BG)|(AG)|(AU)|(BU)|(BG)|(AG)|(BU)|(AU)|(AG)|(BG)|(BU)|Beta|Orbitals: (BU)|(AU)|(AG)|(BU)|(BG)|(AG)|(BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(BG)|(BU)|(AU)|(AU)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(BG)|(AG)|(BU)|(BG)|(AG)|(AU)|(AG)|(AU)|(BU)|(AU)|(AG)|(BU)|(BG)|(BG)|(AG)|(BU)|(AG)|(BU)|(BG)|(BU)|(AU)|(AU)|(AG)|(BU)|(AG)|(BU)|(BG)|(AG)|(BG)|(AG)|(AU)|(AG)|(BU)|(AU)|(AG)|(BG)|(BU)|(AU)|(BG)|(BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(AU)|(AU)|(BG)|(BG)|(AG)|(BU)|(BU)|(BG)|(AU)|(BU)|(AG)|(BG)|(AU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(BG)|(BU)|(AU)|(AG)|(AG)|(BU)|(AU)|(BG)|(AG)|(AU)|(BU)|(BG)|(AG)|(BU)|(AU)|(AG)|(BG)|(BU) (BG)|(?D)|(BG)|(BG)|(?D)|(BG)|(BG)|(BG)|(?D)|(?D)|(BG)|(BG)|(?D)|(BG)|(?D)|(?D)|(BG)|(BG)|(BG)|(BG)|(?D)|(?D)|(?D)|(BG)|(BG)|(BG)|(?D)|(?D)|(BG)|(BG)|(?D)|(BG)|(BG)|(BG)|(?D)|(?D)|(?D)|(BG)|(BG)|(BG)|(?E)|(BG)|(?E)|(BG)|(BG)|(BG)|(BG)|(?E)|(BG)|(?E)|(BG)|(?E)|(BG)|(?E)|(BG)|(BG)|(BG)|(BG)|(?E)|(BG)|(?E)|(BG)|(BG)|(?E)|(?E)|(?E)|(?E)|(BG)|(?E)|(BG)|(BG)|(?E)|(?E)|(BG)|(?E)|(?B)|(BG)|(?B)|(BG)|(?F)|(?F)|(?F)|(?F)|(?C)|(?C)|(?C)|(?C)|(?A)|(?A)|(?B)|(?B)|(?A)|(?A)|(?F)|(?F)|(?A)|(?A)|(?F)|(?F)|(?A)|(?A)|(?A)|(?B)|(?B)|(?A)|Beta|Orbitals: (BG)|(?D)|(BG)|(BG)|(?D)|(BG)|(BG)|(BG)|(?D)|(?D)|(BG)|(BG)|(?D)|(BG)|(?D)|(?D)|(BG)|(BG)|(BG)|(BG)|(?D)|(?D)|(?D)|(BG)|(BG)|(BG)|(?D)|(?D)|(BG)|(BG)|(?D)|(BG)|(BG)|(BG)|(?D)|(?D)|(?D)|(BG)|(BG)|(BG)|(?E)|(BG)|(?E)|(BG)|(BG)|(BG)|(BG)|(?E)|(BG)|(?E)|(BG)|(?E)|(BG)|(?E)|(BG)|(BG)|(BG)|(BG)|(?E)|(BG)|(?E)|(BG)|(BG)|(?E)|(?E)|(?E)|(?E)|(BG)|(?E)|(BG)|(BG)|(?E)|(?E)|(BG)|(?E)|(?B)|(BG)|(?B)|(BG)|(?F)|(?F)|(?F)|(?F)|(?C)|(?C)|(?C)|(?C)|(?A)|(?A)|(?B)|(?B)|(?A)|(?A)|(?F)|(?F)|(?A)|(?A)|(?F)|(?F)|(?A)|(?A)|(?A)|(?B)|(?B)|(?A)|Unable|to|determine|electronic|state:|an|orbital|has|unidentified|symmetry.|Alpha|occ.|eigenvalues|--|-77.11443|-77.11125|-14.34382|-14.34382|-14.34157|Alpha|occ.|eigenvalues|--|-14.34157|-6.57684|-6.57354|-4.73998|-4.73998|Alpha|occ.|eigenvalues|--|-4.73813|-4.73576|-4.73434|-4.72876|-0.89525|Alpha|occ.|eigenvalues|--|-0.88888|-0.85656|-0.85124|-0.59540|-0.58072|Alpha|occ.|eigenvalues|--|-0.51602|-0.51315|-0.49625|-0.49326|-0.42666|Alpha|occ.|eigenvalues|--|-0.42364|-0.36846|-0.34228|-0.28986|-0.28297|Alpha|occ.|eigenvalues|--|-0.27144|-0.26630|-0.15877|Alpha|virt.|eigenvalues|--|-0.05910|-0.02098|-0.00839|-0.00675|0.00384|Alpha|virt.|eigenvalues|--|0.03378|0.04422|0.05944|0.07001|0.07184|Alpha|virt.|eigenvalues|--|0.07506|0.08204|0.08717|0.09618|0.10105|Alpha|virt.|eigenvalues|--|0.11670|0.11710|0.12487|0.13726|0.14289|Alpha|virt.|eigenvalues|--|0.14781|0.15609|0.17177|0.17232|0.17478|Alpha|virt.|eigenvalues|--|0.19846|0.20189|0.20870|0.22221|0.22643|Alpha|virt.|eigenvalues|--|0.23418|0.23632|0.28858|0.29649|0.29703|Alpha|virt.|eigenvalues|--|0.29881|0.31227|0.40089|0.44022|0.46256|Alpha|virt.|eigenvalues|--|0.49076|0.49803|0.50205|0.51947|0.58030|Alpha|virt.|eigenvalues|--|0.60866|0.62578|0.65745|0.66672|0.68830|Alpha|virt.|eigenvalues|--|0.69746|0.83717|0.84908|0.85211|0.88674|Alpha|virt.|eigenvalues|--|0.91001|0.93969|0.94837|0.95200|0.95249|Alpha|virt.|eigenvalues|--|0.96067|0.96671|0.98133|0.98587|0.99908|Alpha|virt.|eigenvalues|--|1.01526|1.01848|1.06434|1.07012|1.07545|Alpha|virt.|eigenvalues|--|1.08851|1.10111|1.11532|1.12462|1.13710|Alpha|virt.|eigenvalues|--|1.28458|1.30168|1.32592|1.36825|1.68160|Alpha|virt.|eigenvalues|--|1.68819|1.72438|1.73047|1.76643|1.78164|Alpha|virt.|eigenvalues|--|1.82038|1.82643|2.05962|2.07414|2.11177|Alpha|virt.|eigenvalues|--|2.11995|2.28704|2.30518|2.38744|2.39197|Alpha|virt.|eigenvalues|--|2.43784|2.44063|2.45332|2.45688|3.51601|Alpha|virt.|eigenvalues|--|3.52877|3.79036|3.79654|3.80631|3.83847|Beta|occ.|eigenvalues|--|-77.11443|-77.11125|-14.34382|-14.34382|-14.34157|Beta|occ.|eigenvalues|--|-14.34157|-6.57684|-6.57354|-4.73998|-4.73998|Beta|occ.|eigenvalues|--|-4.73813|-4.73576|-4.73434|-4.72876|-0.89525|Beta|occ.|eigenvalues|--|-0.88888|-0.85656|-0.85124|-0.59540|-0.58072|Beta|occ.|eigenvalues|--|-0.51602|-0.51315|-0.49625|-0.49326|-0.42666|Beta|occ.|eigenvalues|--|-0.42364|-0.36846|-0.34228|-0.28986|-0.28297|Beta|occ.|eigenvalues|--|-0.27144|-0.26630|-0.15877|Beta|virt.|eigenvalues|--|-0.05910|-0.02098|-0.00839|-0.00675|0.00384|Beta|virt.|eigenvalues|--|0.03378|0.04422|0.05944|0.07001|0.07184|Beta|virt.|eigenvalues|--|0.07506|0.08204|0.08717|0.09618|0.10105|Beta|virt.|eigenvalues|--|0.11670|0.11710|0.12487|0.13726|0.14289|Beta|virt.|eigenvalues|--|0.14781|0.15609|0.17177|0.17232|0.17478|Beta|virt.|eigenvalues|--|0.19846|0.20189|0.20870|0.22221|0.22643|Beta|virt.|eigenvalues|--|0.23418|0.23632|0.28858|0.29649|0.29703|Beta|virt.|eigenvalues|--|0.29881|0.31227|0.40089|0.44022|0.46256|Beta|virt.|eigenvalues|--|0.49076|0.49803|0.50205|0.51947|0.58030|Beta|virt.|eigenvalues|--|0.60866|0.62578|0.65745|0.66672|0.68830|Beta|virt.|eigenvalues|--|0.69746|0.83717|0.84908|0.85211|0.88674|Beta|virt.|eigenvalues|--|0.91001|0.93969|0.94837|0.95200|0.95249|Beta|virt.|eigenvalues|--|0.96067|0.96671|0.98133|0.98587|0.99908|Beta|virt.|eigenvalues|--|1.01526|1.01848|1.06434|1.07012|1.07545|Beta|virt.|eigenvalues|--|1.08851|1.10111|1.11532|1.12462|1.13710|Beta|virt.|eigenvalues|--|1.28458|1.30168|1.32592|1.36825|1.68160|Beta|virt.|eigenvalues|--|1.68819|1.72438|1.73047|1.76643|1.78164|Beta|virt.|eigenvalues|--|1.82038|1.82643|2.05962|2.07414|2.11177|Beta|virt.|eigenvalues|--|2.11995|2.28704|2.30518|2.38744|2.39197|Beta|virt.|eigenvalues|--|2.43784|2.44063|2.45332|2.45688|3.51601|Beta|virt.|eigenvalues|--|3.52877|3.79036|3.79654|3.80631|3.83847|Condensed|to|atoms|(all|electrons):|1|2|3|4|5|6|1|P|15.076091|0.026317|-0.241518|-0.241518|-0.008699|-0.008699|2|P|0.026317|15.076091|-0.008699|-0.008699|-0.241518|-0.241518|3|N|-0.241518|-0.008699|7.646360|0.014572|0.002714|0.001423|4|N|-0.241518|-0.008699|0.014572|7.646360|0.001423|0.002714|5|N|-0.008699|-0.241518|0.002714|0.001423|7.646360|0.014572|6|N|-0.008699|-0.241518|0.001423|0.002714|0.014572|7.646360|7|H|0.017092|-0.003414|0.263919|-0.012863|0.000250|0.000095|8|H|-0.013242|-0.000445|0.293734|0.007783|0.000026|0.000014|9|H|0.017092|-0.003414|-0.012863|0.263919|0.000095|0.000250|10|H|-0.013242|-0.000445|0.007783|0.293734|0.000014|0.000026|11|H|-0.003414|0.017092|0.000250|0.000095|0.263919|-0.012863|12|H|-0.000445|-0.013242|0.000026|0.000014|0.293734|0.007783|13|H|-0.003414|0.017092|0.000095|0.000250|-0.012863|0.263919|14|H|-0.000445|-0.013242|0.000014|0.000026|0.007783|0.293734|7|8|9|10|11|12|1|P|0.017092|-0.013242|0.017092|-0.013242|-0.003414|-0.000445|2|P|-0.003414|-0.000445|-0.003414|-0.000445|0.017092|-0.013242|3|N|0.263919|0.293734|-0.012863|0.007783|0.000250|0.000026|4|N|-0.012863|0.007783|0.263919|0.293734|0.000095|0.000014|5|N|0.000250|0.000026|0.000095|0.000014|0.263919|0.293734|6|N|0.000095|0.000014|0.000250|0.000026|-0.012863|0.007783|7|H|0.380556|-0.026565|0.004244|-0.000035|0.000001|-0.000001|8|H|-0.026565|0.346714|-0.000035|-0.000051|-0.000001|-0.000001|9|H|0.004244|-0.000035|0.380556|-0.026565|0.000000|0.000000|10|H|-0.000035|-0.000051|-0.026565|0.346714|0.000000|0.000000|11|H|0.000001|-0.000001|0.000000|0.000000|0.380556|-0.026565|12|H|-0.000001|-0.000001|0.000000|0.000000|-0.026565|0.346714|13|H|0.000000|0.000000|0.000001|-0.000001|0.004244|-0.000035|14|H|0.000000|0.000000|-0.000001|-0.000001|-0.000035|-0.000051|13|14|1|P|-0.003414|-0.000445|2|P|0.017092|-0.013242|3|N|0.000095|0.000014|4|N|0.000250|0.000026|5|N|-0.012863|0.007783|6|N|0.263919|0.293734|7|H|0.000000|0.000000|8|H|0.000000|0.000000|9|H|0.000001|-0.000001|10|H|-0.000001|-0.000001|11|H|0.004244|-0.000035|12|H|-0.000035|-0.000051|13|H|0.380556|-0.026565|14|H|-0.026565|0.346714|Mulliken|atomic|charges:|1|1|P|0.398043|2|P|0.398043|3|N|-0.967809|4|N|-0.967809|5|N|-0.967809|6|N|-0.967809|7|H|0.376720|8|H|0.392068|9|H|0.376720|10|H|0.392068|11|H|0.376720|12|H|0.392068|13|H|0.376720|14|H|0.392068|Sum|of|Mulliken|charges=|0.00000|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.398043|2|P|0.398043|3|N|-0.199022|4|N|-0.199022|5|N|-0.199022|6|N|-0.199022|7|H|0.000000|8|H|0.000000|9|H|0.000000|10|H|0.000000|11|H|0.000000|12|H|0.000000|13|H|0.000000|14|H|0.000000|Sum|of|Mulliken|charges=|0.00000|Atomic-Atomic|Spin|Densities.|1|2|3|4|5|6|1|P|1.322668|0.000000|-0.231314|-0.231314|-0.003720|-0.003720|2|P|0.000000|-1.322668|0.003720|0.003720|0.231314|0.231314|3|N|-0.231314|0.003720|0.219023|0.047757|0.000000|0.000000|4|N|-0.231314|0.003720|0.047757|0.219023|0.000000|0.000000|5|N|-0.003720|0.231314|0.000000|0.000000|-0.219023|-0.047757|6|N|-0.003720|0.231314|0.000000|0.000000|-0.047757|-0.219023|7|H|-0.018472|0.000851|0.006923|0.001130|-0.000028|-0.000007|8|H|0.003098|0.000171|-0.002778|-0.000431|-0.000049|-0.000010|9|H|-0.018472|0.000851|0.001130|0.006923|-0.000007|-0.000028|10|H|0.003098|0.000171|-0.000431|-0.002778|-0.000010|-0.000049|11|H|-0.000851|0.018472|0.000028|0.000007|-0.006923|-0.001130|12|H|-0.000171|-0.003098|0.000049|0.000010|0.002778|0.000431|13|H|-0.000851|0.018472|0.000007|0.000028|-0.001130|-0.006923|14|H|-0.000171|-0.003098|0.000010|0.000049|0.000431|0.002778|7|8|9|10|11|12|1|P|-0.018472|0.003098|-0.018472|0.003098|-0.000851|-0.000171|2|P|0.000851|0.000171|0.000851|0.000171|0.018472|-0.003098|3|N|0.006923|-0.002778|0.001130|-0.000431|0.000028|0.000049|4|N|0.001130|-0.000431|0.006923|-0.002778|0.000007|0.000010|5|N|-0.000028|-0.000049|-0.000007|-0.000010|-0.006923|0.002778|6|N|-0.000007|-0.000010|-0.000028|-0.000049|-0.001130|0.000431|7|H|0.017897|-0.002172|0.001122|-0.000058|0.000000|0.000001|8|H|-0.002172|-0.001496|-0.000058|0.000006|-0.000001|0.000000|9|H|0.001122|-0.000058|0.017897|-0.002172|0.000000|0.000000|10|H|-0.000058|0.000006|-0.002172|-0.001496|0.000000|0.000000|11|H|0.000000|-0.000001|0.000000|0.000000|-0.017897|0.002172|12|H|0.000001|0.000000|0.000000|0.000000|0.002172|0.001496|13|H|0.000000|0.000000|0.000000|-0.000001|-0.001122|0.000058|14|H|0.000000|0.000000|0.000001|0.000000|0.000058|-0.000006|13|14|1|P|-0.000851|-0.000171|2|P|0.018472|-0.003098|3|N|0.000007|0.000010|4|N|0.000028|0.000049|5|N|-0.001130|0.000431|6|N|-0.006923|0.002778|7|H|0.000000|0.000000|8|H|0.000000|0.000000|9|H|0.000000|0.000001|10|H|-0.000001|0.000000|11|H|-0.001122|0.000058|12|H|0.000058|-0.000006|13|H|-0.017897|0.002172|14|H|0.002172|0.001496|Mulliken|atomic|spin|densities:|1|1|P|0.819808|2|P|-0.819808|3|N|0.044124|4|N|0.044124|5|N|-0.044124|6|N|-0.044124|7|H|0.007188|8|H|-0.003719|9|H|0.007188|10|H|-0.003719|11|H|-0.007188|12|H|0.003719|13|H|-0.007188|14|H|0.003719|Sum|of|Mulliken|spin|densities=|0.00000|Electronic|spatial|extent|(au):|<R**2>=|1621.7642|Charge=|0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|0.0000|Tot=|0.0000|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-49.5683|YY=|-76.7309|ZZ=|-38.9192|XY=|3.3246|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|5.5045|YY=|-21.6581|ZZ=|16.1536|XY=|3.3246|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|0.0000|XYY=|0.0000|XXY=|0.0000|XXZ=|0.0000|XZZ=|0.0000|YZZ=|0.0000|YYZ=|0.0000|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-166.9324|YYYY=|-2089.3401|ZZZZ=|-293.6285|XXXY=|11.4800|XXXZ=|0.0000|YYYX=|-79.1962|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-305.6871|XXZZ=|-83.3265|YYZZ=|-308.1675|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|-17.5666|N-N=|3.402148035712D+02|E-N=-2.825226365187D+03|KE=|9.016034441265D+02 (BU)|(AG)|(BG)|(AU)|(BU)|(AG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(BG)|(AU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG) (BU)|(AG)|(BG)|(AU)|(BU)|(AG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(BG)|(AU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG) (?A)|(?A)|(?B)|(?A)|(?B)|(?A)|(?A)|(?A)|(?C)|(?B)|(?B)|(?C)|(?C)|(?C)|(BG)|(BG)|(?B)|(?B)|(BG)|(BG)|(BG)|(BG)|(?D)|(?D)|(?D)|(?D)|(BG)|(BG)|(BG)|(?D)|(BG)|(?D)|(BG) (?A)|(?A)|(?B)|(?A)|(?B)|(?A)|(?A)|(?A)|(?C)|(?B)|(?B)|(?C)|(?C)|(?C)|(BG)|(BG)|(?B)|(?B)|(BG)|(BG)|(BG)|(BG)|(?D)|(?D)|(?D)|(?D)|(BG)|(BG)|(BG)|(?D)|(BG)|(?D)|(BG)