Gaussian 03 7-Jun-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RB3LYP 6-31+G(d) FOpt #Nb3lyp/6-31+g* FOpt=(CalcFC,z-matrix) Freq geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*5.2/rA:22nP2P2NNNNHHHHCCHHHHCCHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4s11;s11;s11;s12;s12;s5;s6s17;s17;s17;s18;s18;/rC:1.1341,0,0;-1.1341,0,0;1.3703,-1.2752,-1.2032;1.3601,1.2608,-1.1896;-1.3703,1.2752,1.2032;-1.3601,-1.2608,1.1896;1.8998,-2.0699,-.8585;2.1806,1.8196,-.9717;-1.8998,2.0699,.8585;-2.1806,-1.8196,.9717;1.8972,-.7304,-2.4667;1.3423,.7009,-2.5492;3.0003,-.6998,-2.4721;1.5672,-1.3409,-3.3171;1.9246,1.3316,-3.2286;.3065,.6771,-2.9082;-1.8972,.7304,2.4667;-1.3423,-.7009,2.5492;-3.0003,.6998,2.4721;-1.5672,1.3409,3.3171;-1.9246,-1.3316,3.2286;-.3065,-.6771,2.9082; /usr/local/gaussian/g03.D02/g03/g03 /usr/local/gaussian/g03.D02/g03/l1.exe /nqs/cpye/Gau-8106.inp -scrdir=/nqs/cpye/ mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PEtAm2_bis_Ci_1.chk #N b3lyp/6-31+g* FOpt=(CalcFC,z-matrix) Freq geom=allcheck guess=read 1/10=4,14=-1,18=40,26=3,29=7,38=1/1,3 2/14=103,29=3,40=1/2 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,74=-5/1,2,3 4/5=1/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,7=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/10=4,14=-1,18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99//99 2/29=3/2 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,74=-5/1,2,3 4/5=5,16=3/1 5/5=2,38=5/2 7//1,2,3,16 1/14=-1,18=40/3(-5) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Berny optimization. 3.00e-01 1.00e-07 1.00e-06 40 100 Berny optimization. local minimum Step number 8 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01488 0.04976 0.06792 0.08718 0.17829 0.20600 0.32981 0.36184 0.37967 0.38602 0.39997 0.41893 0.44142 0.46556 0.54272 0.56067 0.57000 0.63155 0.66303 0.69355 0.70215 0.76027 0.78062 0.89440 0.90347 1.04909 1.14570 3.27403 8.66282 53.81771 0.00000000e+00 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000375 0.000077 0.000208 0.000071 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.683420e-09 Optimization completed. -- Stationary point found. 1 2.3852088 0.6177775 0.5697455 -77.10218 -77.10218 -14.33153 -14.33153 -14.32389 -14.32389 -10.21917 -10.21917 -10.21678 -10.21678 -6.56547 -6.56542 -4.72940 -4.72939 -4.72656 -4.72642 -4.72353 -4.72344 -0.92671 -0.92151 -0.84851 -0.84677 -0.72977 -0.71950 -0.61384 -0.60498 -0.60000 -0.55915 -0.50253 -0.49503 -0.47249 -0.46739 -0.44905 -0.44734 -0.39803 -0.39733 -0.38436 -0.37905 -0.36602 -0.36310 -0.33286 -0.31866 -0.28646 -0.25006 -0.23404 -0.23141 -0.17991 -0.01302 -0.00271 0.00116 0.01657 0.02314 0.02964 0.03193 0.03543 0.03667 0.04287 0.04729 0.05469 0.07210 0.07797 0.07861 0.08039 0.08893 0.09703 0.10122 0.10465 0.10739 0.11321 0.12168 0.13385 0.13829 0.13954 0.14599 0.14732 0.15849 0.16359 0.16682 0.18093 0.18113 0.18915 0.19426 0.20049 0.21456 0.21987 0.22476 0.22576 0.23027 0.23622 0.23656 0.25907 0.26326 0.26710 0.26718 0.27499 0.28567 0.29452 0.30387 0.30466 0.30698 0.31063 0.31830 0.33657 0.33909 0.34922 0.35591 0.36751 0.37178 0.38331 0.40359 0.47934 0.50380 0.51233 0.51340 0.51929 0.57533 0.59538 0.61506 0.63870 0.64094 0.64922 0.66734 0.67727 0.68130 0.72128 0.72763 0.73954 0.76309 0.76492 0.78480 0.79133 0.79723 0.82207 0.85180 0.85483 0.92463 0.92649 0.93633 0.94005 0.96093 0.97906 0.98040 0.99212 0.99938 1.01926 1.02710 1.03598 1.04485 1.05163 1.06872 1.07548 1.09288 1.09904 1.10417 1.11482 1.12471 1.13054 1.13735 1.14968 1.15876 1.19563 1.21243 1.23546 1.25114 1.29793 1.40292 1.41408 1.43078 1.44752 1.47324 1.49311 1.54700 1.58350 1.61970 1.64669 1.70484 1.76479 1.77487 1.82532 1.83971 1.87899 1.88352 1.99550 2.00447 2.03644 2.05024 2.07164 2.07171 2.09164 2.09685 2.15062 2.18064 2.22288 2.22316 2.28348 2.29088 2.32854 2.32992 2.36824 2.38611 2.44458 2.44968 2.46179 2.47862 2.49966 2.50898 2.65693 2.65900 2.70047 2.71238 2.80788 2.80962 3.50640 3.61331 3.99464 4.01221 4.09205 4.11167 4.31247 4.32834 4.51589 4.53351 1-AG. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 P P N N N N H H H H C C H H H H C C H H H H 0.712497 0.712497 -0.771719 -0.834197 -0.771719 -0.834197 0.397921 0.411494 0.397921 0.411494 -0.371347 -0.344773 0.185162 0.196646 0.194175 0.224140 -0.371347 -0.344773 0.185162 0.196646 0.194175 0.224140 0.00000 0.0000 0.0000 0.0000 0.0000 -67.2437 -75.3533 -70.6178 0.0971 -9.3832 -1.7003 3.8279 -4.2817 0.4538 0.0971 -9.3832 -1.7003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1036.0072 -462.1770 -1327.9536 40.0610 414.1148 10.5393 0.4547 415.5621 -13.8930 -195.8781 -392.7288 -311.8528 -12.7643 133.2491 17.5701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*5.2/rA:22nP2P2NNNNHHHHCCHHHHCCHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4s11;s11;s11;s12;s12;s5;s6s17;s17;s17;s18;s18;/rC:1.1337,0,0;-1.1337,0,0;1.3815,-1.2783,-1.1876;1.3286,1.2733,-1.183;-1.3815,1.2783,1.1876;-1.3286,-1.2733,1.183;1.998,-2.0198,-.8724;2.2098,1.7671,-1.0707;-1.998,2.0198,.8724;-2.2098,-1.7671,1.0707;1.7415,-.7379,-2.5106;1.1758,.6964,-2.5323;2.8342,-.7155,-2.6551;1.3031,-1.3455,-3.3131;1.6774,1.3263,-3.2742;.1081,.6667,-2.7774;-1.7415,.7379,2.5106;-1.1758,-.6964,2.5323;-2.8342,.7155,2.6551;-1.3031,1.3455,3.3131;-1.6774,-1.3263,3.2742;-.1081,-.6667,2.7774; 2.3096037 0.6388113 0.5911640 (AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG) (AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AU)|(AG)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AG)|(AG)|(AU)|(AU)|(AU)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 15 15 7 7 7 7 1 1 1 1 6 6 1 1 1 1 6 6 1 1 1 1 -0.001756346 -0.001601067 -0.001134252 0.001756346 0.001601067 0.001134252 0.000382800 -0.000081699 0.000271793 0.000766808 0.003691429 0.006694881 -0.000382800 0.000081699 -0.000271793 -0.000766808 -0.003691429 -0.006694881 0.000197514 0.000234019 -0.000079042 -0.000032178 -0.000298593 -0.004224463 -0.000197514 -0.000234019 0.000079042 0.000032178 0.000298593 0.004224463 0.001172821 -0.001044114 0.000162937 -0.000421537 -0.000678276 -0.000083056 -0.000052813 -0.000339913 -0.000166442 -0.000289866 0.000178664 -0.000057425 -0.000057103 -0.000041405 -0.000025068 -0.000142644 0.000007590 0.000127459 -0.001172821 0.001044114 -0.000162937 0.000421537 0.000678276 0.000083056 0.000052813 0.000339913 0.000166442 0.000289866 -0.000178664 0.000057425 0.000057103 0.000041405 0.000025068 0.000142644 -0.000007590 -0.000127459 0.006694881 0.001630008 7 -1061.37501699 0.0000 PT890.400S Tue Jun 7 17:33:43 2011 -77.10312 -77.10312 -14.33191 -14.33191 -14.32406 -14.32406 -10.21847 -10.21847 -10.21689 -10.21689 -6.56640 -6.56635 -4.73030 -4.73028 -4.72750 -4.72736 -4.72452 -4.72444 -0.92692 -0.92129 -0.84908 -0.84725 -0.72838 -0.71889 -0.61726 -0.60454 -0.59927 -0.55941 -0.49890 -0.49492 -0.47087 -0.46615 -0.45299 -0.44963 -0.39982 -0.39865 -0.38579 -0.38000 -0.36426 -0.36169 -0.33243 -0.31219 -0.28417 -0.25342 -0.23391 -0.23384 -0.18440 -0.01321 -0.00099 0.00076 0.01521 0.02284 0.02869 0.03351 0.03492 0.03817 0.04378 0.04858 0.05572 0.07318 0.07737 0.07791 0.08161 0.08691 0.09647 0.10210 0.10487 0.10882 0.11556 0.12396 0.13321 0.13670 0.14121 0.14454 0.14762 0.15978 0.16734 0.16747 0.18025 0.18057 0.18754 0.19481 0.20499 0.21308 0.22072 0.22512 0.22730 0.22813 0.23626 0.23878 0.25976 0.26074 0.26419 0.26650 0.27746 0.28560 0.29308 0.30453 0.30527 0.30606 0.31067 0.31532 0.34082 0.34113 0.35270 0.35278 0.36880 0.37177 0.38324 0.40729 0.47714 0.50984 0.51253 0.51540 0.52014 0.57767 0.60264 0.61552 0.63099 0.63717 0.65334 0.67286 0.67696 0.68332 0.72585 0.73270 0.73520 0.75602 0.76521 0.78755 0.79836 0.80075 0.81516 0.85323 0.85636 0.92284 0.93438 0.93977 0.94298 0.96749 0.96753 0.97816 0.99002 1.00317 1.02478 1.03271 1.03644 1.04347 1.05072 1.07275 1.07326 1.09824 1.10268 1.11131 1.11202 1.12606 1.13137 1.14406 1.15504 1.15638 1.19398 1.21825 1.22063 1.24129 1.30640 1.40750 1.41023 1.44822 1.46099 1.47520 1.49255 1.54066 1.57963 1.61139 1.66143 1.71018 1.76273 1.77852 1.82829 1.84279 1.87456 1.87955 1.99862 2.00353 2.03820 2.05710 2.07339 2.07746 2.10033 2.10442 2.14540 2.17421 2.21873 2.21952 2.28361 2.29135 2.32462 2.32676 2.37350 2.39230 2.44840 2.45121 2.45266 2.46604 2.50373 2.50918 2.65508 2.66009 2.70370 2.70916 2.80669 2.81243 3.50807 3.61442 4.00145 4.02277 4.10201 4.10892 4.31222 4.32105 4.51931 4.53557 1-AG. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 P P N N N N H H H H C C H H H H C C H H H H 0.702711 0.702711 -0.767926 -0.829580 -0.767926 -0.829580 0.398550 0.412588 0.398550 0.412588 -0.370637 -0.351578 0.184485 0.197915 0.195288 0.228185 -0.370637 -0.351578 0.184485 0.197915 0.195288 0.228185 0.00000 141.614 -1.210 113.233 -26.051 1.869 138.858 209.314 0.685 177.452 -14.236 2.666 182.160 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -66.7194 -77.1251 -69.6499 -0.3635 -9.2025 -1.7560 4.4454 -5.9603 1.5149 -0.3635 -9.2025 -1.7560 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -937.8158 -477.8322 -1340.5215 36.9262 378.1968 10.9548 -2.5801 387.2166 -17.5045 -182.0713 -381.3417 -311.4415 -12.9732 122.6412 19.8820 (AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AU)|(AG)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AG)|(AG)|(AU)|(AU)|(AU)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU) (AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AG)|(AG)|(AU)|(AU)|(AU)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU) (AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG) (AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG) GINC-CL171 CPYE 2011-06-07T00:00:00.000 1 PEtAm2_bis_Ci_1 0 1 P1X=1.13374665 N1P=1.76233666 N2P=1.7489843 H1CN=1.01459618 H2CN=1.01635088 C1N=1.47376804 C2N=1.47540438 H1AC=1.10241721 H1BC=1.09789364 H2AC=1.09493429 H2BC=1.09578352 N1PX=98.08029275 N2PX=96.39665379 H1CNP=113.96502845 H2CNP=112.05379289 C1NP=111.92149255 C2NP=108.80604868 H1ACN=111.54746504 H1BCN=110.83372791 H2ACN=110.31652147 H2BCN=108.42201092 N1PXX=132.89481552 H1CNPX=-127.48715491 H2CNPX=153.63006916 C1NPX=102.05656664 C2NPX=-81.4714581 H1ACNP=95.04005073 H1BCNP=-144.40792279 H2ACNP=-156.85755345 H2BCNP=84.96053024 Version=AM64L-G03RevD.02 State=1-AG HF=-1061.375017 RMSD=5.532e-09 RMSF=4.792e-05 Thermal=0. Dipole=0.,0.,0. PG=CI [X(C4H12N4P2)] 1 1. 1 P1X 2 90. 1 1. 3 90. 2 180. 0 1 P1X 2 90. 3 180. 0 3 N1P 1 N1PX 2 N1PXX 0 3 N2P 1 N2PX 2 -N1PXX 0 5 N1P 1 N1PX 4 -N1PXX 0 5 N2P 1 N2PX 4 N1PXX 0 6 H1CN 3 H1CNP 1 H1CNPX 0 7 H2CN 3 H2CNP 1 H2CNPX 0 8 H1CN 5 H1CNP 1 -H1CNPX 0 9 H2CN 5 H2CNP 1 -H2CNPX 0 6 C1N 3 C1NP 1 C1NPX 0 7 C2N 3 C2NP 1 C2NPX 0 14 H1AC 6 H1ACN 3 H1ACNP 0 14 H1BC 6 H1BCN 3 H1BCNP 0 15 H2AC 7 H2ACN 3 H2ACNP 0 15 H2BC 7 H2BCN 3 H2BCNP 0 8 C1N 5 C1NP 1 -C1NPX 0 9 C2N 5 C2NP 1 -C2NPX 0 20 H1AC 8 H1ACN 5 -H1ACNP 0 20 H1BC 8 H1BCN 5 -H1BCNP 0 21 H2AC 9 H2ACN 5 -H2ACNP 0 21 H2BC 9 H2BCN 5 -H2BCNP 0 Gaussian 03 30 CI[X(C4H12N4P2)] RB3LYP 6-31+G(d) Freq #NGeom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31+G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*5.2/rA:22nP2P2NNNNHHHHCCHHHHCCHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4s11;s11;s11;s12;s12;s5;s6s17;s17;s17;s18;s18;/rC:1.1337,0,0;-1.1337,0,0;1.3815,-1.2783,-1.1876;1.3286,1.2733,-1.183;-1.3815,1.2783,1.1876;-1.3286,-1.2733,1.183;1.998,-2.0198,-.8724;2.2098,1.7671,-1.0707;-1.998,2.0198,.8724;-2.2098,-1.7671,1.0707;1.7415,-.7379,-2.5106;1.1758,.6964,-2.5323;2.8342,-.7155,-2.6551;1.3031,-1.3455,-3.3131;1.6774,1.3263,-3.2742;.1081,.6667,-2.7774;-1.7415,.7379,2.5106;-1.1758,-.6964,2.5323;-2.8342,.7155,2.6551;-1.3031,1.3455,3.3131;-1.6774,-1.3263,3.2742;-.1081,-.6667,2.7774; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31+G(d) Freq 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3 2/14=103,40=1/2 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3 4/5=1,7=1/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1,46=1/3 99//99 PEtAm2_bis_Ci_1 Z-Matrix taken from the checkpoint file: PEtAm2_bis_Ci_1.chk Charge = 0 Multiplicity = 1 X X,1,1. P,1,P1X,2,90. X,1,1.,3,90.,2,180.,0 P,1,P1X,2,90.,3,180.,0 N,3,N1P,1,N1PX,2,N1PXX,0 N,3,N2P,1,N2PX,2,-N1PXX,0 N,5,N1P,1,N1PX,4,-N1PXX,0 N,5,N2P,1,N2PX,4,N1PXX,0 H,6,H1CN,3,H1CNP,1,H1CNPX,0 H,7,H2CN,3,H2CNP,1,H2CNPX,0 H,8,H1CN,5,H1CNP,1,-H1CNPX,0 H,9,H2CN,5,H2CNP,1,-H2CNPX,0 C,6,C1N,3,C1NP,1,C1NPX,0 C,7,C2N,3,C2NP,1,C2NPX,0 H,14,H1AC,6,H1ACN,3,H1ACNP,0 H,14,H1BC,6,H1BCN,3,H1BCNP,0 H,15,H2AC,7,H2ACN,3,H2ACNP,0 H,15,H2BC,7,H2BCN,3,H2BCNP,0 C,8,C1N,5,C1NP,1,-C1NPX,0 C,9,C2N,5,C2NP,1,-C2NPX,0 H,20,H1AC,8,H1ACN,5,-H1ACNP,0 H,20,H1BC,8,H1BCN,5,-H1BCNP,0 H,21,H2AC,9,H2ACN,5,-H2ACNP,0 H,21,H2BC,9,H2BCN,5,-H2BCNP,0 Variables: P1X=1.13374665 N1P=1.76233666 N2P=1.7489843 H1CN=1.01459618 H2CN=1.01635088 C1N=1.47376804 C2N=1.47540438 H1AC=1.10241721 H1BC=1.09789364 H2AC=1.09493429 H2BC=1.09578352 N1PX=98.08029275 N2PX=96.39665379 H1CNP=113.96502845 H2CNP=112.05379289 C1NP=111.92149255 C2NP=108.80604868 H1ACN=111.54746504 H1BCN=110.83372791 H2ACN=110.31652147 H2BCN=108.42201092 N1PXX=132.89481552 H1CNPX=-127.48715491 H2CNPX=153.63006916 C1NPX=102.05656664 C2NPX=-81.4714581 H1ACNP=95.04005073 H1BCNP=-144.40792279 H2ACNP=-156.85755345 H2BCNP=84.96053024 Recover connectivity data from disk. Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01519 0.04477 0.06180 0.09526 0.18593 0.20371 0.33031 0.35948 0.38089 0.38823 0.40056 0.41768 0.44041 0.46464 0.54334 0.55997 0.57117 0.63362 0.66492 0.69477 0.70231 0.75875 0.78000 0.89396 0.90683 1.06461 1.10048 3.28722 8.48621 52.85650 Angle between quadratic step and forces= 84.47 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000375 0.000077 0.000226 0.000080 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.907675e-09 Optimization completed. -- Stationary point found. 1 0.000000 2.267493 0.000000 1.762337 3.061167 0.000000 1.748984 3.013991 2.552166 0.000000 3.061167 1.762337 4.451024 3.600636 0.000000 3.013991 1.748984 3.600636 4.375460 2.552166 0.000000 2.363849 3.827374 1.014596 3.374839 5.151913 3.981029 0.000000 2.329549 3.930440 3.158168 1.016351 4.270384 5.181095 3.797992 0.000000 3.827374 2.363849 5.151913 3.981029 1.014596 3.374839 5.944040 4.641708 0.000000 3.930440 2.329549 4.270384 5.181095 3.158168 1.016351 4.641708 6.050519 3.797992 0.000000 2.686473 3.887803 1.473768 2.444997 5.243587 4.832773 2.095923 2.927048 5.747547 5.431221 0.000000 2.626684 3.497357 2.397891 1.475404 4.551498 4.894458 3.287755 2.086185 4.839079 5.523806 1.541996 0.000000 3.233143 4.827667 2.140265 2.896443 6.042673 5.689619 2.361888 3.010574 6.578458 6.358432 1.102417 2.181524 0.000000 3.579895 4.327258 2.127980 3.375790 5.860679 5.210222 2.625771 3.941910 6.304061 5.633452 1.097894 2.189754 1.781615 0.000000 3.574251 4.514681 3.350441 2.120731 5.409917 5.971739 4.131377 2.309416 5.584298 6.599836 2.201864 1.094934 2.427056 2.698180 0.000000 3.034816 3.114558 2.816309 2.097468 4.279489 4.638186 3.797107 2.922457 4.425789 5.109154 2.170736 1.095784 3.058931 2.400804 1.773314 0.000000 3.887803 2.686473 5.243587 4.832773 1.473768 2.444997 5.747547 5.431221 2.095923 2.927048 6.286713 5.826135 7.052296 6.893915 6.745370 5.602598 0.000000 3.497357 2.626684 4.551498 4.894458 2.397891 1.475404 4.839079 5.523806 3.287755 2.086185 5.826135 5.755034 6.556675 6.382416 6.778508 5.630212 1.541996 0.000000 4.827667 3.233143 6.042673 5.689619 2.140265 2.896443 6.578458 6.358432 2.361888 3.010574 7.052296 6.556675 7.897951 7.548822 7.475631 6.178315 1.102417 2.181524 0.000000 4.327258 3.579895 5.860679 5.210222 2.127980 3.375790 6.304061 5.633452 2.625771 3.941910 6.893915 6.382416 7.548822 7.611839 7.230264 6.288561 1.097894 2.189754 1.781615 0.000000 4.514681 3.574251 5.409917 5.971739 3.350441 2.120731 5.584298 6.599836 4.131377 2.309416 6.745370 6.778508 7.475631 7.230264 7.821361 6.616798 2.201864 1.094934 2.427056 2.698180 0.000000 3.114558 3.034816 4.279489 4.638186 2.816309 2.097468 4.425789 5.109154 3.797107 2.922457 5.602598 5.630212 6.178315 6.288561 6.616798 5.716610 2.170736 1.095784 3.058931 2.400804 1.773314 0.000000 C4H12N4P2 CI 2 CI 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*5.2/rA:22nP2P2NNNNHHHHCCHHHHCCHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4s11;s11;s11;s12;s12;s5;s6s17;s17;s17;s18;s18;/rC:1.1337,0,0;-1.1337,0,0;1.3815,-1.2783,-1.1876;1.3286,1.2733,-1.183;-1.3815,1.2783,1.1876;-1.3286,-1.2733,1.183;1.998,-2.0198,-.8724;2.2098,1.7671,-1.0707;-1.998,2.0198,.8724;-2.2098,-1.7671,1.0707;1.7415,-.7379,-2.5106;1.1758,.6964,-2.5323;2.8342,-.7155,-2.6551;1.3031,-1.3455,-3.3131;1.6774,1.3263,-3.2742;.1081,.6667,-2.7774;-1.7415,.7379,2.5106;-1.1758,-.6964,2.5323;-2.8342,.7155,2.6551;-1.3031,1.3455,3.3131;-1.6774,-1.3263,3.2742;-.1081,-.6667,2.7774; 2.3096037 0.6388113 0.5911640 (AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG) (AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AG)|(AG)|(AU)|(AU)|(AU)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT536.500S Tue Jun 7 17:43:31 2011 -77.10312 -77.10312 -14.33192 -14.33191 -14.32406 -14.32406 -10.21847 -10.21847 -10.21689 -10.21689 -6.56640 -6.56635 -4.73030 -4.73028 -4.72750 -4.72736 -4.72452 -4.72444 -0.92692 -0.92129 -0.84908 -0.84725 -0.72838 -0.71889 -0.61726 -0.60454 -0.59927 -0.55941 -0.49890 -0.49492 -0.47087 -0.46615 -0.45299 -0.44963 -0.39982 -0.39865 -0.38579 -0.38000 -0.36426 -0.36169 -0.33243 -0.31219 -0.28417 -0.25342 -0.23391 -0.23384 -0.18440 -0.01321 -0.00099 0.00076 0.01521 0.02284 0.02869 0.03351 0.03492 0.03817 0.04378 0.04858 0.05572 0.07318 0.07737 0.07791 0.08161 0.08691 0.09647 0.10210 0.10487 0.10882 0.11556 0.12396 0.13321 0.13670 0.14121 0.14454 0.14762 0.15978 0.16734 0.16747 0.18025 0.18057 0.18754 0.19481 0.20499 0.21308 0.22072 0.22512 0.22730 0.22813 0.23626 0.23878 0.25976 0.26074 0.26419 0.26650 0.27746 0.28560 0.29308 0.30453 0.30527 0.30606 0.31067 0.31532 0.34082 0.34113 0.35270 0.35278 0.36880 0.37177 0.38324 0.40729 0.47714 0.50984 0.51253 0.51540 0.52014 0.57767 0.60264 0.61552 0.63099 0.63717 0.65334 0.67286 0.67696 0.68332 0.72585 0.73270 0.73520 0.75602 0.76521 0.78755 0.79836 0.80075 0.81516 0.85323 0.85636 0.92284 0.93438 0.93977 0.94298 0.96749 0.96753 0.97816 0.99002 1.00317 1.02478 1.03271 1.03644 1.04347 1.05072 1.07275 1.07326 1.09824 1.10268 1.11131 1.11202 1.12606 1.13137 1.14406 1.15504 1.15638 1.19398 1.21825 1.22063 1.24129 1.30640 1.40750 1.41023 1.44822 1.46099 1.47520 1.49255 1.54066 1.57963 1.61139 1.66143 1.71018 1.76273 1.77852 1.82829 1.84279 1.87456 1.87955 1.99862 2.00353 2.03820 2.05710 2.07339 2.07746 2.10033 2.10442 2.14540 2.17421 2.21873 2.21952 2.28361 2.29135 2.32462 2.32676 2.37350 2.39230 2.44840 2.45121 2.45266 2.46604 2.50373 2.50918 2.65508 2.66009 2.70370 2.70916 2.80669 2.81243 3.50807 3.61442 4.00145 4.02277 4.10201 4.10892 4.31222 4.32105 4.51931 4.53557 1-AG. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 P P N N N N H H H H C C H H H H C C H H H H 0.702711 0.702711 -0.767926 -0.829581 -0.767926 -0.829581 0.398550 0.412588 0.398550 0.412588 -0.370637 -0.351578 0.184485 0.197915 0.195288 0.228185 -0.370637 -0.351578 0.184485 0.197915 0.195288 0.228185 0.00000 137.471 -1.776 112.656 -24.194 1.603 138.844 206.180 -0.571 176.790 -12.539 1.982 181.454 -22.7195 0.0026 0.0027 0.0030 3.6661 8.9197 57.0378 76.4881 83.5189 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 AU|AU|AU|AG|AG|AU|AG|AU|AG|AU|AG|AG|AG|AU|AG|AU|AU|AG|AG|AU|AU|AG|AU|AG|AU|AG|AU|AG|AU|AG|AU|AG|AU|AG|AU|AG|AG|AU|AU|AG|AU|AG|AU|AG|AG|AU|AU|AG|AU|AG|AU|AG|AG|AU|AU|AG|AU|AG|AG|AU 57.0378 76.4881 83.5189 107.1726 196.2260 200.3069 225.5268 282.3951 317.7610 466.1781 467.6752 495.2785 570.3665 570.9472 598.1907 614.7597 625.9719 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(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AG)|(AG)|(AU)|(AU)|(AU)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU) (AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG) GINC-CL171 CPYE 2011-06-07T00:00:00.000 1 PEtAm2_bis_Ci_1 0 1 P1X=1.13374665 N1P=1.76233666 N2P=1.7489843 H1CN=1.01459618 H2CN=1.01635088 C1N=1.47376804 C2N=1.47540438 H1AC=1.10241721 H1BC=1.09789364 H2AC=1.09493429 H2BC=1.09578352 N1PX=98.08029275 N2PX=96.39665379 H1CNP=113.96502845 H2CNP=112.05379289 C1NP=111.92149255 C2NP=108.80604868 H1ACN=111.54746504 H1BCN=110.83372791 H2ACN=110.31652147 H2BCN=108.42201092 N1PXX=132.89481552 H1CNPX=-127.48715491 H2CNPX=153.63006916 C1NPX=102.05656664 C2NPX=-81.4714581 H1ACNP=95.04005073 H1BCNP=-144.40792279 H2ACNP=-156.85755345 H2BCNP=84.96053024 Version=AM64L-G03RevD.02 State=1-AG HF=-1061.375017 RMSD=3.510e-09 RMSF=4.791e-05 ZeroPoint=0.1831658 Thermal=0.194119 Dipole=0.,0.,0. DipoleDeriv=0.2552705,-0.062298,-0.299334,-0.1201342,0.6699407,0.0654728,-0.7003487,0.0105478,0.9820603,0.2552705,-0.062298,-0.299334,-0.1201341,0.6699407,0.0654727,-0.7003487,0.0105478,0.9820602,-0.3752901,-0.0856002,0.1144413,0.1388902,-0.6841631,-0.0911366,0.473612,-0.2758735,-0.9549361,-0.2977801,0.1574246,0.0373726,-0.1348279,-0.7409745,0.0561966,0.2436612,0.1482339,-0.8191613,-0.3752902,-0.0856002,0.1144414,0.1388901,-0.6841631,-0.0911366,0.473612,-0.2758735,-0.9549361,-0.2977801,0.1574246,0.0373726,-0.1348279,-0.7409745,0.0561966,0.2436613,0.1482339,-0.8191613,0.1214233,0.1188918,0.0350609,0.0226199,0.1940674,0.0405345,0.0484401,0.0174218,0.0778289,0.0608311,-0.0990565,0.0029345,0.0436054,0.2711066,-0.0192732,0.0583531,0.0381432,0.0501076,0.1214233,0.1188917,0.0350609,0.0226199,0.1940674,0.0405345,0.0484401,0.0174218,0.0778289,0.060831,-0.0990565,0.0029345,0.0436054,0.2711066,-0.0192732,0.0583531,0.0381431,0.0501076,0.3617142,0.0614465,-0.0861648,0.1991952,0.0464963,-0.2135518,-0.2148256,0.0106629,0.5771304,0.2129425,-0.0188912,0.0840965,-0.0599345,0.2253803,0.2013631,-0.0540638,0.0798709,0.423387,-0.2674801,0.023471,0.1363349,-0.0559039,0.0283629,0.0454978,0.057682,0.0066471,-0.0669854,0.0069658,-0.0483136,-0.0561683,-0.006723,-0.0097716,-0.1110113,0.0209582,-0.1042869,-0.1882934,0.0269574,-0.0617089,0.1034297,-0.0406405,-0.0131637,0.079255,0.0676251,0.0892029,-0.1121408,-0.1055544,0.0146346,-0.0720032,0.0138533,0.0127187,-0.0533468,-0.0010936,-0.02057,0.0310028,0.3617142,0.0614465,-0.0861648,0.1991953,0.0464963,-0.2135518,-0.2148256,0.0106629,0.5771304,0.2129424,-0.0188912,0.0840965,-0.0599345,0.2253803,0.2013631,-0.0540638,0.0798708,0.423387,-0.2674801,0.023471,0.1363348,-0.0559039,0.0283629,0.0454978,0.057682,0.0066471,-0.0669854,0.0069658,-0.0483136,-0.0561683,-0.006723,-0.0097717,-0.1110113,0.0209582,-0.1042869,-0.1882934,0.0269574,-0.0617089,0.1034297,-0.0406405,-0.0131637,0.079255,0.0676251,0.0892029,-0.1121408,-0.1055543,0.0146346,-0.0720032,0.0138533,0.0127187,-0.0533468,-0.0010936,-0.02057,0.0310028 Polar=137.4714507,-1.7755638,112.656005,-24.1936867,1.6027083,138.8435975 PG=CI [X(C4H12N4P2)] NImag=0 1 1. 1 P1X 2 90. 1 1. 3 90. 2 180. 0 1 P1X 2 90. 3 180. 0 3 N1P 1 N1PX 2 N1PXX 0 3 N2P 1 N2PX 2 -N1PXX 0 5 N1P 1 N1PX 4 -N1PXX 0 5 N2P 1 N2PX 4 N1PXX 0 6 H1CN 3 H1CNP 1 H1CNPX 0 7 H2CN 3 H2CNP 1 H2CNPX 0 8 H1CN 5 H1CNP 1 -H1CNPX 0 9 H2CN 5 H2CNP 1 -H2CNPX 0 6 C1N 3 C1NP 1 C1NPX 0 7 C2N 3 C2NP 1 C2NPX 0 14 H1AC 6 H1ACN 3 H1ACNP 0 14 H1BC 6 H1BCN 3 H1BCNP 0 15 H2AC 7 H2ACN 3 H2ACNP 0 15 H2BC 7 H2BCN 3 H2BCNP 0 8 C1N 5 C1NP 1 -C1NPX 0 9 C2N 5 C2NP 1 -C2NPX 0 20 H1AC 8 H1ACN 5 -H1ACNP 0 20 H1BC 8 H1BCN 5 -H1BCNP 0 21 H2AC 9 H2ACN 5 -H2ACNP 0 21 H2BC 9 H2BCN 5 -H2BCNP 0