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January 13, 2018 13:16
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1UHE model4_1_r.xyz mopac output
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| ******************************************************************************* | |
| ** Site#: 18858 For non-commercial use only Version 18.012L 64BITS ** | |
| ******************************************************************************* | |
| ** Cite this program as: MOPAC2016, Version: 18.012L, James J. P. Stewart, ** | |
| ** Stewart Computational Chemistry, web: HTTP://OpenMOPAC.net. Days left: 364** | |
| ******************************************************************************* | |
| ** ** | |
| ** MOPAC2016 ** | |
| ** ** | |
| ******************************************************************************* | |
| PM6 CALCULATION RESULTS | |
| ******************************************************************************* | |
| * CALCULATION DONE: Sat Jan 13 09:03:44 2018 * | |
| * PM6 - The PM6 Hamiltonian to be used | |
| * CHARGES - IDENTIFY AND PRINT CHARGED ATOMS | |
| * LEWIS - PRINT OUT LEWIS STRUCTURE, THEN STOP | |
| * | |
| * | |
| * | |
| * CHARGE ON SYSTEM = 0 | |
| * | |
| * | |
| * | |
| * PRECISE - CRITERIA TO BE INCREASED BY 100 TIMES | |
| * 1SCF - DO 1 SCF AND THEN STOP | |
| * T= - A TIME OF 172800.0 SECONDS REQUESTED | |
| * DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS | |
| ******************************************************************************* | |
| PM6 1SCF PRECISE CHARGE=0 CHARGES LEWIS | |
| ATOM CHEMICAL X Y Z | |
| NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) | |
| 1 C -4.96273500 3.60279500 -5.92735900 | |
| 2 C -5.19574400 2.61823000 -4.77309300 | |
| 3 C -3.90636700 1.90031600 -4.37613900 | |
| 4 N -4.07212100 1.05449500 -3.15960100 | |
| 5 C -3.42568500 -4.89244900 1.70455300 | |
| 6 C -4.10678300 -3.54556600 1.66677800 | |
| 7 C -5.14034300 -3.22658800 2.56202600 | |
| 8 C -3.71458500 -2.56014900 0.75540400 | |
| 9 C -5.77259000 -1.98783900 2.53086500 | |
| 10 C -4.31696200 -1.30168200 0.72609400 | |
| 11 C -5.37727700 -1.01435200 1.59872900 | |
| 12 O -6.04673400 0.16576000 1.56494700 | |
| 13 C -7.84750300 -3.52531300 -0.45986000 | |
| 14 O -8.43932300 -3.34881300 0.59397500 | |
| 15 N -7.50326000 -2.55661300 -1.34670200 | |
| 16 C -7.65511400 -1.13596100 -1.07664100 | |
| 17 C -6.50051500 -0.33829900 -1.70154800 | |
| 18 O -6.07454200 -0.75084400 -2.83502000 | |
| 19 O -6.05752900 0.66700000 -1.09211200 | |
| 20 N 1.13994600 1.94268000 3.58589100 | |
| 21 C 1.53861700 1.69738800 4.96840400 | |
| 22 C 8.79102500 -1.10811900 -3.60475600 | |
| 23 N 7.87528400 -0.02070400 -3.27240000 | |
| 24 C 6.54965000 -0.16171400 -3.01016900 | |
| 25 N 5.94570500 -1.33375400 -3.01879600 | |
| 26 N 5.83229700 0.94583400 -2.74139700 | |
| 27 C 1.66838500 6.36187000 0.92683300 | |
| 28 C 1.15641000 5.97488400 2.31318000 | |
| 29 O 1.24487600 4.84131700 2.79686400 | |
| 30 C 0.54542300 6.88699600 -0.02930600 | |
| 31 C -0.55015100 5.89658600 -0.35642700 | |
| 32 C -1.67254500 5.76123400 0.47567500 | |
| 33 C -0.45918500 5.05648000 -1.47531000 | |
| 34 C -2.62620700 4.77075100 0.25115600 | |
| 35 C -1.41054500 4.06215400 -1.71132400 | |
| 36 C -2.47627700 3.88039000 -0.81885300 | |
| 37 O -3.35383900 2.84076200 -0.95908800 | |
| 38 N 0.58842900 6.99079900 2.99679600 | |
| 39 C 0.04824200 6.78951700 4.32247900 | |
| 40 C 2.96251200 -2.59481600 5.55825400 | |
| 41 C 2.13268100 -3.52082900 4.66107300 | |
| 42 O 2.02947700 -4.72097600 4.87794000 | |
| 43 N 1.50139400 -2.88095700 3.62916600 | |
| 44 C 0.48887200 -3.49350200 2.79330800 | |
| 45 C 0.89601100 -3.54649600 1.32817700 | |
| 46 O 1.47245600 -2.61140200 0.76040000 | |
| 47 C -0.80582500 -2.63881900 2.79011300 | |
| 48 C -1.65478800 -2.61116700 4.06608400 | |
| 49 O -1.65336700 -3.47782100 4.92652400 | |
| 50 N -2.45847100 -1.49608200 4.14355300 | |
| 51 N 0.42770300 -4.62032400 0.64666600 | |
| 52 C 0.65246500 -4.73843200 -0.77426800 | |
| 53 C 0.10652800 2.57769500 0.98085100 | |
| 54 C 0.73447700 1.27813300 1.26731100 | |
| 55 C 1.25623100 0.97110900 2.66630800 | |
| 56 O 1.72905100 -0.14278900 2.89933200 | |
| 57 N 0.84951400 0.31684500 0.41182800 | |
| 58 C 0.48940300 0.38680200 -1.01771900 | |
| 59 C 1.16837300 -0.72456200 -1.80743500 | |
| 60 C 2.66162400 -0.55223500 -2.11286700 | |
| 61 O 3.20838400 0.58587600 -1.92405800 | |
| 62 O 3.24262000 -1.56370400 -2.58749100 | |
| 63 C -1.07286800 0.47512300 -1.26344500 | |
| 64 O -1.78118300 0.79818000 -0.27558800 | |
| 65 O -7.07877100 -0.16641400 -5.36691700 | |
| 66 O -1.41210700 0.30853200 -2.45585300 | |
| 67 N 2.47115500 5.32291000 0.32474200 | |
| 68 C 3.81634900 5.50615800 0.13028600 | |
| 69 O 4.38640400 6.56435400 0.37818000 | |
| 70 C 4.55960400 4.30873600 -0.45780500 | |
| 71 C 4.33264100 2.95337900 0.24804100 | |
| 72 C 4.58378700 3.00894600 1.75351000 | |
| 73 O 2.99823000 2.48939200 0.02185400 | |
| 74 C 2.02864000 -5.29272100 -1.08108100 | |
| 75 O 2.53225000 -6.15851600 -0.36287300 | |
| 76 N 2.61010700 -4.82149400 -2.20966800 | |
| 77 C 3.88985400 -5.36988400 -2.63027600 | |
| 78 C 5.05173100 -4.56711700 -1.99566700 | |
| 79 O 5.94572200 -4.05631700 -2.68210300 | |
| 80 N 4.98080200 -4.45151100 -0.65477900 | |
| 81 C 5.76451100 -3.47791200 0.07885900 | |
| 82 C 4.00023000 -5.39339700 -4.15264200 | |
| 83 H -5.89611700 4.10254400 -6.20085500 | |
| 84 H -4.59053400 3.08965200 -6.82140000 | |
| 85 H -5.94769700 1.87139400 -5.05387300 | |
| 86 H -5.58207000 3.16089900 -3.90080200 | |
| 87 H -3.55395300 1.25005800 -5.18267100 | |
| 88 H -3.11008900 2.61826100 -4.15682100 | |
| 89 H -4.38542800 1.62037400 -2.35915500 | |
| 90 H -4.81528300 0.29719500 -3.22750100 | |
| 91 H -3.15257700 0.64259700 -2.88075600 | |
| 92 H -2.66734000 -4.97413500 0.91887000 | |
| 93 H -2.93337600 -5.06987000 2.66896200 | |
| 94 H -5.47248600 -3.97182200 3.28082500 | |
| 95 H -2.91751400 -2.77390200 0.04543900 | |
| 96 H -6.60526700 -1.76781000 3.19059600 | |
| 97 H -3.97960100 -0.55052100 0.02243300 | |
| 98 H -6.01688900 0.52063500 0.63829400 | |
| 99 H -8.59246100 -0.75036700 -1.50565600 | |
| 100 H -7.69858200 -0.97679200 0.00030100 | |
| 101 H 2.62504400 1.59167000 5.05779200 | |
| 102 H 9.68524000 -0.68037300 -4.06011200 | |
| 103 H 9.08474500 -1.69581600 -2.72674700 | |
| 104 H 8.28785300 0.84577800 -2.96145600 | |
| 105 H 4.90403900 -1.37998000 -2.89782900 | |
| 106 H 6.41838800 -2.23255600 -2.94155700 | |
| 107 H 6.14979800 1.83120700 -3.10383300 | |
| 108 H 4.82500400 0.83529900 -2.48656800 | |
| 109 H 0.10732400 7.79105100 0.40998800 | |
| 110 H 1.05526000 7.20490100 -0.94390800 | |
| 111 H -1.79083300 6.42777500 1.32620800 | |
| 112 H 0.37958700 5.16655800 -2.15829300 | |
| 113 H -3.47784600 4.64709200 0.91241300 | |
| 114 H -1.31068800 3.38716900 -2.55636900 | |
| 115 H -2.87957400 2.00311600 -0.68336800 | |
| 116 H 2.37153400 7.19208300 1.07011900 | |
| 117 H 0.83916200 6.63686300 5.06536400 | |
| 118 H 3.17438400 -1.62719900 5.09582200 | |
| 119 H -0.53953200 -1.61422200 2.51377300 | |
| 120 H -1.47346900 -2.99504500 2.00016200 | |
| 121 H -2.72353700 -1.03923500 3.27843300 | |
| 122 H -3.21778900 -1.58666900 4.80648500 | |
| 123 H 0.29124800 -4.48801300 3.20322300 | |
| 124 H -0.08549100 -5.43421000 -1.18850800 | |
| 125 H 0.66448800 3.38247500 1.45416200 | |
| 126 H 0.00632200 2.77017400 -0.08010300 | |
| 127 H -0.90551300 2.56160700 1.39879100 | |
| 128 H 1.24087800 -0.57426900 0.76655200 | |
| 129 H 0.87173000 1.34539000 -1.38326700 | |
| 130 H 0.64209900 -0.78147300 -2.76517700 | |
| 131 H 1.04325200 -1.68431000 -1.30379300 | |
| 132 H -6.90056800 -0.42420900 -4.44004100 | |
| 133 H -6.60142900 -0.83049600 -5.87899100 | |
| 134 H 8.32130900 -1.77465900 -4.33208800 | |
| 135 H -4.23474700 4.37646800 -5.65738000 | |
| 136 H 2.40773500 -2.42993800 6.48741400 | |
| 137 H -0.53833300 7.66438400 4.60780200 | |
| 138 H 3.89762700 -3.09659000 5.81500800 | |
| 139 H 1.20792200 2.53982100 5.57583000 | |
| 140 H 0.94386600 2.90152300 3.31378700 | |
| 141 H 0.48916800 -3.76858100 -1.24583800 | |
| 142 H 0.62859100 7.92418000 2.61764800 | |
| 143 H 0.19503500 -5.45562900 1.16416600 | |
| 144 H 1.66621600 -1.89361000 3.48398900 | |
| 145 H -6.94857400 -2.78716900 -2.16033900 | |
| 146 H -0.60017500 5.91057700 4.33089100 | |
| 147 H -4.13918400 -5.71221400 1.55784500 | |
| 148 H -7.53894500 -4.53108000 -0.81272000 | |
| 149 H 1.07098600 0.77906000 5.32953400 | |
| 150 H 4.96411900 -5.80736800 -4.45475000 | |
| 151 H 3.19892400 -6.00392900 -4.57636500 | |
| 152 H 3.93245500 -4.38219500 -4.56375600 | |
| 153 H 2.10717400 4.38809300 0.17892900 | |
| 154 H 4.26632600 4.19957500 -1.50984500 | |
| 155 H 5.61984000 4.57484900 -0.43305600 | |
| 156 H 5.03521600 2.23789200 -0.20099900 | |
| 157 H 3.84449500 3.65199100 2.24014700 | |
| 158 H 4.50085300 2.00572500 2.18144100 | |
| 159 H 5.58248100 3.40020000 1.97299100 | |
| 160 H 3.01720900 1.82424000 -0.70716400 | |
| 161 H 2.38348100 -3.88350800 -2.53325000 | |
| 162 H 3.92655600 -6.38681400 -2.22752300 | |
| 163 H 4.24026100 -4.95342600 -0.17655100 | |
| 164 H 5.35053500 -2.46895800 -0.03255400 | |
| 165 H 5.76584500 -3.74236700 1.13769600 | |
| 166 H 6.79381400 -3.47909300 -0.28708700 | |
| CARTESIAN COORDINATES | |
| NO. ATOM X Y Z | |
| 1 C -4.9627 3.6028 -5.9274 | |
| 2 C -5.1957 2.6182 -4.7731 | |
| 3 C -3.9064 1.9003 -4.3761 | |
| 4 N -4.0721 1.0545 -3.1596 | |
| 5 C -3.4257 -4.8924 1.7046 | |
| 6 C -4.1068 -3.5456 1.6668 | |
| 7 C -5.1403 -3.2266 2.5620 | |
| 8 C -3.7146 -2.5601 0.7554 | |
| 9 C -5.7726 -1.9878 2.5309 | |
| 10 C -4.3170 -1.3017 0.7261 | |
| 11 C -5.3773 -1.0144 1.5987 | |
| 12 O -6.0467 0.1658 1.5649 | |
| 13 C -7.8475 -3.5253 -0.4599 | |
| 14 O -8.4393 -3.3488 0.5940 | |
| 15 N -7.5033 -2.5566 -1.3467 | |
| 16 C -7.6551 -1.1360 -1.0766 | |
| 17 C -6.5005 -0.3383 -1.7015 | |
| 18 O -6.0745 -0.7508 -2.8350 | |
| 19 O -6.0575 0.6670 -1.0921 | |
| 20 N 1.1399 1.9427 3.5859 | |
| 21 C 1.5386 1.6974 4.9684 | |
| 22 C 8.7910 -1.1081 -3.6048 | |
| 23 N 7.8753 -0.0207 -3.2724 | |
| 24 C 6.5496 -0.1617 -3.0102 | |
| 25 N 5.9457 -1.3338 -3.0188 | |
| 26 N 5.8323 0.9458 -2.7414 | |
| 27 C 1.6684 6.3619 0.9268 | |
| 28 C 1.1564 5.9749 2.3132 | |
| 29 O 1.2449 4.8413 2.7969 | |
| 30 C 0.5454 6.8870 -0.0293 | |
| 31 C -0.5502 5.8966 -0.3564 | |
| 32 C -1.6725 5.7612 0.4757 | |
| 33 C -0.4592 5.0565 -1.4753 | |
| 34 C -2.6262 4.7708 0.2512 | |
| 35 C -1.4105 4.0622 -1.7113 | |
| 36 C -2.4763 3.8804 -0.8189 | |
| 37 O -3.3538 2.8408 -0.9591 | |
| 38 N 0.5884 6.9908 2.9968 | |
| 39 C 0.0482 6.7895 4.3225 | |
| 40 C 2.9625 -2.5948 5.5583 | |
| 41 C 2.1327 -3.5208 4.6611 | |
| 42 O 2.0295 -4.7210 4.8779 | |
| 43 N 1.5014 -2.8810 3.6292 | |
| 44 C 0.4889 -3.4935 2.7933 | |
| 45 C 0.8960 -3.5465 1.3282 | |
| 46 O 1.4725 -2.6114 0.7604 | |
| 47 C -0.8058 -2.6388 2.7901 | |
| 48 C -1.6548 -2.6112 4.0661 | |
| 49 O -1.6534 -3.4778 4.9265 | |
| 50 N -2.4585 -1.4961 4.1436 | |
| 51 N 0.4277 -4.6203 0.6467 | |
| 52 C 0.6525 -4.7384 -0.7743 | |
| 53 C 0.1065 2.5777 0.9809 | |
| 54 C 0.7345 1.2781 1.2673 | |
| 55 C 1.2562 0.9711 2.6663 | |
| 56 O 1.7291 -0.1428 2.8993 | |
| 57 N 0.8495 0.3168 0.4118 | |
| 58 C 0.4894 0.3868 -1.0177 | |
| 59 C 1.1684 -0.7246 -1.8074 | |
| 60 C 2.6616 -0.5522 -2.1129 | |
| 61 O 3.2084 0.5859 -1.9241 | |
| 62 O 3.2426 -1.5637 -2.5875 | |
| 63 C -1.0729 0.4751 -1.2634 | |
| 64 O -1.7812 0.7982 -0.2756 | |
| 65 O -7.0788 -0.1664 -5.3669 | |
| 66 O -1.4121 0.3085 -2.4559 | |
| 67 N 2.4712 5.3229 0.3247 | |
| 68 C 3.8163 5.5062 0.1303 | |
| 69 O 4.3864 6.5644 0.3782 | |
| 70 C 4.5596 4.3087 -0.4578 | |
| 71 C 4.3326 2.9534 0.2480 | |
| 72 C 4.5838 3.0089 1.7535 | |
| 73 O 2.9982 2.4894 0.0219 | |
| 74 C 2.0286 -5.2927 -1.0811 | |
| 75 O 2.5322 -6.1585 -0.3629 | |
| 76 N 2.6101 -4.8215 -2.2097 | |
| 77 C 3.8899 -5.3699 -2.6303 | |
| 78 C 5.0517 -4.5671 -1.9957 | |
| 79 O 5.9457 -4.0563 -2.6821 | |
| 80 N 4.9808 -4.4515 -0.6548 | |
| 81 C 5.7645 -3.4779 0.0789 | |
| 82 C 4.0002 -5.3934 -4.1526 | |
| 83 H -5.8961 4.1025 -6.2009 | |
| 84 H -4.5905 3.0897 -6.8214 | |
| 85 H -5.9477 1.8714 -5.0539 | |
| 86 H -5.5821 3.1609 -3.9008 | |
| 87 H -3.5540 1.2501 -5.1827 | |
| 88 H -3.1101 2.6183 -4.1568 | |
| 89 H -4.3854 1.6204 -2.3592 | |
| 90 H -4.8153 0.2972 -3.2275 | |
| 91 H -3.1526 0.6426 -2.8808 | |
| 92 H -2.6673 -4.9741 0.9189 | |
| 93 H -2.9334 -5.0699 2.6690 | |
| 94 H -5.4725 -3.9718 3.2808 | |
| 95 H -2.9175 -2.7739 0.0454 | |
| 96 H -6.6053 -1.7678 3.1906 | |
| 97 H -3.9796 -0.5505 0.0224 | |
| 98 H -6.0169 0.5206 0.6383 | |
| 99 H -8.5925 -0.7504 -1.5057 | |
| 100 H -7.6986 -0.9768 0.0003 | |
| 101 H 2.6250 1.5917 5.0578 | |
| 102 H 9.6852 -0.6804 -4.0601 | |
| 103 H 9.0847 -1.6958 -2.7267 | |
| 104 H 8.2879 0.8458 -2.9615 | |
| 105 H 4.9040 -1.3800 -2.8978 | |
| 106 H 6.4184 -2.2326 -2.9416 | |
| 107 H 6.1498 1.8312 -3.1038 | |
| 108 H 4.8250 0.8353 -2.4866 | |
| 109 H 0.1073 7.7911 0.4100 | |
| 110 H 1.0553 7.2049 -0.9439 | |
| 111 H -1.7908 6.4278 1.3262 | |
| 112 H 0.3796 5.1666 -2.1583 | |
| 113 H -3.4778 4.6471 0.9124 | |
| 114 H -1.3107 3.3872 -2.5564 | |
| 115 H -2.8796 2.0031 -0.6834 | |
| 116 H 2.3715 7.1921 1.0701 | |
| 117 H 0.8392 6.6369 5.0654 | |
| 118 H 3.1744 -1.6272 5.0958 | |
| 119 H -0.5395 -1.6142 2.5138 | |
| 120 H -1.4735 -2.9950 2.0002 | |
| 121 H -2.7235 -1.0392 3.2784 | |
| 122 H -3.2178 -1.5867 4.8065 | |
| 123 H 0.2912 -4.4880 3.2032 | |
| 124 H -0.0855 -5.4342 -1.1885 | |
| 125 H 0.6645 3.3825 1.4542 | |
| 126 H 0.0063 2.7702 -0.0801 | |
| 127 H -0.9055 2.5616 1.3988 | |
| 128 H 1.2409 -0.5743 0.7666 | |
| 129 H 0.8717 1.3454 -1.3833 | |
| 130 H 0.6421 -0.7815 -2.7652 | |
| 131 H 1.0433 -1.6843 -1.3038 | |
| 132 H -6.9006 -0.4242 -4.4400 | |
| 133 H -6.6014 -0.8305 -5.8790 | |
| 134 H 8.3213 -1.7747 -4.3321 | |
| 135 H -4.2347 4.3765 -5.6574 | |
| 136 H 2.4077 -2.4299 6.4874 | |
| 137 H -0.5383 7.6644 4.6078 | |
| 138 H 3.8976 -3.0966 5.8150 | |
| 139 H 1.2079 2.5398 5.5758 | |
| 140 H 0.9439 2.9015 3.3138 | |
| 141 H 0.4892 -3.7686 -1.2458 | |
| 142 H 0.6286 7.9242 2.6176 | |
| 143 H 0.1950 -5.4556 1.1642 | |
| 144 H 1.6662 -1.8936 3.4840 | |
| 145 H -6.9486 -2.7872 -2.1603 | |
| 146 H -0.6002 5.9106 4.3309 | |
| 147 H -4.1392 -5.7122 1.5578 | |
| 148 H -7.5389 -4.5311 -0.8127 | |
| 149 H 1.0710 0.7791 5.3295 | |
| 150 H 4.9641 -5.8074 -4.4547 | |
| 151 H 3.1989 -6.0039 -4.5764 | |
| 152 H 3.9325 -4.3822 -4.5638 | |
| 153 H 2.1072 4.3881 0.1789 | |
| 154 H 4.2663 4.1996 -1.5098 | |
| 155 H 5.6198 4.5748 -0.4331 | |
| 156 H 5.0352 2.2379 -0.2010 | |
| 157 H 3.8445 3.6520 2.2401 | |
| 158 H 4.5009 2.0057 2.1814 | |
| 159 H 5.5825 3.4002 1.9730 | |
| 160 H 3.0172 1.8242 -0.7072 | |
| 161 H 2.3835 -3.8835 -2.5332 | |
| 162 H 3.9266 -6.3868 -2.2275 | |
| 163 H 4.2403 -4.9534 -0.1766 | |
| 164 H 5.3505 -2.4690 -0.0326 | |
| 165 H 5.7658 -3.7424 1.1377 | |
| 166 H 6.7938 -3.4791 -0.2871 | |
| General Reference for PM6: | |
| "Optimization of Parameters for Semiempirical Methods V: Modification of NDDO Approximations | |
| and Application to 70 Elements", J. J. P. Stewart, J. Mol. Mod., 13, 1173-1213 (2007) | |
| URL: http://www.springerlink.com/content/ar33482301010477/fulltext.pdf | |
| Empirical Formula: C49 H84 N14 O19 = 166 atoms | |
| MOLECULAR POINT GROUP : C1 | |
| TOPOGRAPHY OF SYSTEM | |
| ATOM No. LABEL Atoms connected to this atom | |
| 1 C 2 83 84 135 | |
| 2 C 1 3 85 86 | |
| 3 C 4 2 87 88 | |
| 4 N 3 89 90 91 | |
| 5 C 6 92 93 147 | |
| 6 C 5 7 8 | |
| 7 C 6 9 94 | |
| 8 C 6 10 95 | |
| 9 C 7 11 96 | |
| 10 C 8 11 97 | |
| 11 C 12 9 10 | |
| 12 O 11 98 | |
| 13 C 14 15 148 | |
| 14 O 13 | |
| 15 N 13 16 145 | |
| 16 C 15 17 99 100 | |
| 17 C 18 19 16 | |
| 18 O 17 | |
| 19 O 17 | |
| 20 N 21 55 140 | |
| 21 C 20 101 139 149 | |
| 22 C 23 102 103 134 | |
| 23 N 22 24 104 | |
| 24 C 23 25 26 | |
| 25 N 24 105 106 | |
| 26 N 24 107 108 | |
| 27 C 67 28 30 116 | |
| 28 C 29 38 27 | |
| 29 O 28 | |
| 30 C 27 31 109 110 | |
| 31 C 30 32 33 | |
| 32 C 31 34 111 | |
| 33 C 31 35 112 | |
| 34 C 32 36 113 | |
| 35 C 33 36 114 | |
| 36 C 37 34 35 | |
| 37 O 36 115 | |
| 38 N 28 39 142 | |
| 39 C 38 117 137 146 | |
| 40 C 41 118 136 138 | |
| 41 C 42 43 40 | |
| 42 O 41 | |
| 43 N 41 44 144 | |
| 44 C 43 45 47 123 | |
| 45 C 46 51 44 | |
| 46 O 45 | |
| 47 C 44 48 119 120 | |
| 48 C 49 50 47 | |
| 49 O 48 | |
| 50 N 48 121 122 | |
| 51 N 45 52 143 | |
| 52 C 51 74 124 141 | |
| 53 C 54 125 126 127 | |
| 54 C 57 53 55 | |
| 55 C 56 20 54 | |
| 56 O 55 | |
| 57 N 54 58 128 | |
| 58 C 57 59 63 129 | |
| 59 C 58 60 130 131 | |
| 60 C 61 62 59 | |
| 61 O 60 | |
| 62 O 60 | |
| 63 C 64 66 58 | |
| 64 O 63 | |
| 65 O 132 133 | |
| 66 O 63 | |
| 67 N 27 68 153 | |
| 68 C 69 67 70 | |
| 69 O 68 | |
| 70 C 68 71 154 155 | |
| 71 C 73 70 72 156 | |
| 72 C 71 157 158 159 | |
| 73 O 71 160 | |
| 74 C 75 76 52 | |
| 75 O 74 | |
| 76 N 74 77 161 | |
| 77 C 76 78 82 162 | |
| 78 C 79 80 77 | |
| 79 O 78 | |
| 80 N 78 81 163 | |
| 81 C 80 164 165 166 | |
| 82 C 77 150 151 152 | |
| 83 H 1 | |
| 84 H 1 | |
| 85 H 2 | |
| 86 H 2 | |
| 87 H 3 | |
| 88 H 3 | |
| 89 H 4 | |
| 90 H 4 | |
| 91 H 4 | |
| 92 H 5 | |
| 93 H 5 | |
| 94 H 7 | |
| 95 H 8 | |
| 96 H 9 | |
| 97 H 10 | |
| 98 H 12 | |
| 99 H 16 | |
| 100 H 16 | |
| 101 H 21 | |
| 102 H 22 | |
| 103 H 22 | |
| 104 H 23 | |
| 105 H 25 | |
| 106 H 25 | |
| 107 H 26 | |
| 108 H 26 | |
| 109 H 30 | |
| 110 H 30 | |
| 111 H 32 | |
| 112 H 33 | |
| 113 H 34 | |
| 114 H 35 | |
| 115 H 37 | |
| 116 H 27 | |
| 117 H 39 | |
| 118 H 40 | |
| 119 H 47 | |
| 120 H 47 | |
| 121 H 50 | |
| 122 H 50 | |
| 123 H 44 | |
| 124 H 52 | |
| 125 H 53 | |
| 126 H 53 | |
| 127 H 53 | |
| 128 H 57 | |
| 129 H 58 | |
| 130 H 59 | |
| 131 H 59 | |
| 132 H 65 | |
| 133 H 65 | |
| 134 H 22 | |
| 135 H 1 | |
| 136 H 40 | |
| 137 H 39 | |
| 138 H 40 | |
| 139 H 21 | |
| 140 H 20 | |
| 141 H 52 | |
| 142 H 38 | |
| 143 H 51 | |
| 144 H 43 | |
| 145 H 15 | |
| 146 H 39 | |
| 147 H 5 | |
| 148 H 13 | |
| 149 H 21 | |
| 150 H 82 | |
| 151 H 82 | |
| 152 H 82 | |
| 153 H 67 | |
| 154 H 70 | |
| 155 H 70 | |
| 156 H 71 | |
| 157 H 72 | |
| 158 H 72 | |
| 159 H 72 | |
| 160 H 73 | |
| 161 H 76 | |
| 162 H 77 | |
| 163 H 80 | |
| 164 H 81 | |
| 165 H 81 | |
| 166 H 81 | |
| Lewis Structure | |
| LMO Atom Atom LMO Atom Atom LMO Atom Atom LMO Atom Atom | |
| 1 1 2 60 27 30 119 58 63 178 38 | |
| 2 1 83 61 27 116 120 58 129 179 42 | |
| 3 1 84 62 28 29 121 59 60 180 42 | |
| 4 1 135 63 28 38 122 59 130 181 43 | |
| 5 2 3 64 30 31 123 59 131 182 46 | |
| 6 2 85 65 30 109 124 60 61 183 46 | |
| 7 2 86 66 30 110 125 60 62 184 49 | |
| 8 3 4 67 31 32 126 63 64 185 49 | |
| 9 3 87 68 31 33 127 63 66 186 50 | |
| 10 3 88 69 32 34 128 65 132 187 51 | |
| 11 4 89 70 32 111 129 65 133 188 56 | |
| 12 4 90 71 33 35 130 67 68 189 56 | |
| 13 4 91 72 33 112 131 67 153 190 57 | |
| 14 5 6 73 34 36 132 68 69 191 61 | |
| 15 5 92 74 34 113 133 68 70 192 61 | |
| 16 5 93 75 35 36 134 70 71 193 62 | |
| 17 5 147 76 35 114 135 70 154 194 62 | |
| 18 6 7 77 36 37 136 70 155 195 64 | |
| 19 6 8 78 37 115 137 71 73 196 64 | |
| 20 7 9 79 38 39 138 71 72 197 65 | |
| 21 7 94 80 38 142 139 71 156 198 65 | |
| 22 8 10 81 39 117 140 72 157 199 66 | |
| 23 8 95 82 39 137 141 72 158 200 66 | |
| 24 9 11 83 39 146 142 72 159 201 67 | |
| 25 9 96 84 40 41 143 73 160 202 69 | |
| 26 10 11 85 40 118 144 74 75 203 69 | |
| 27 10 97 86 40 136 145 74 76 204 73 | |
| 28 11 12 87 40 138 146 76 77 205 73 | |
| 29 12 98 88 41 42 147 76 161 206 75 | |
| 30 13 14 89 41 43 148 77 78 207 75 | |
| 31 13 15 90 43 44 149 77 82 208 76 | |
| 32 13 148 91 43 144 150 77 162 209 79 | |
| 33 15 16 92 44 45 151 78 79 210 79 | |
| 34 15 145 93 44 47 152 78 80 211 80 | |
| 35 16 17 94 44 123 153 80 81 212 13 14 | |
| 36 16 99 95 45 46 154 80 163 213 28 29 | |
| 37 16 100 96 45 51 155 81 164 214 41 42 | |
| 38 17 18 97 47 48 156 81 165 215 45 46 | |
| 39 17 19 98 47 119 157 81 166 216 48 49 | |
| 40 20 21 99 47 120 158 82 150 217 54 55 | |
| 41 20 55 100 48 49 159 82 151 218 68 69 | |
| 42 20 140 101 48 50 160 82 152 219 74 75 | |
| 43 21 101 102 50 121 161 12 220 78 79 | |
| 44 21 139 103 50 122 162 12 221 18 17 | |
| 45 21 149 104 51 52 163 14 222 61 60 | |
| 46 22 23 105 51 143 164 14 223 64 63 | |
| 47 22 102 106 52 74 165 15 224 6 7 | |
| 48 22 103 107 52 124 166 18 225 8 10 | |
| 49 22 134 108 52 141 167 18 226 9 11 | |
| 50 23 24 109 53 54 168 19 227 31 32 | |
| 51 23 104 110 53 125 169 19 228 33 35 | |
| 52 24 25 111 53 126 170 20 229 34 36 | |
| 53 24 26 112 53 127 171 23 230 19 | |
| 54 25 105 113 54 57 172 25 231 56 | |
| 55 25 106 114 54 55 173 26 232 62 | |
| 56 26 107 115 55 56 174 29 233 66 | |
| 57 26 108 116 57 58 175 29 | |
| 58 27 67 117 57 128 176 37 | |
| 59 27 28 118 58 59 177 37 | |
| Type Number of Lewis structural elements identified | |
| SIGMA BONDS 160 | |
| LONE PAIRS 55 | |
| PI BONDS 18 | |
| Number of filled levels from atoms and charge: 232 | |
| Number of filled levels from Lewis structure: 233 | |
| Type Number of charged sites identified | |
| Cation 2 | |
| Anion 4 | |
| SUM OF POSITIVE CHARGES +2 | |
| SUM OF NEGATIVE CHARGES -4 | |
| Ion Atom No. Type Charge | |
| 1 4 N +1 | |
| 2 24 C +1 | |
| 1 19 O -1 | |
| 2 56 O -1 | |
| 3 62 O -1 | |
| 4 66 O -1 | |
| COMPUTED CHARGE ON SYSTEM: -2 | |
| RUN STOPPED BECAUSE KEYWORD LEWIS WAS USED. | |
| COMPUTED CHARGE ON SYSTEM: -2 | |
| CHARGE SPECIFIED IN DATA SET: +0 IS INCORRECT. | |
| JOB STOPPED HERE BECAUSE KEYWORD "CHARGES" WAS USED | |
| ****************************************************************************** | |
| * * | |
| * Error and normal termination messages reported in this calculation * | |
| * * | |
| * RUN STOPPED BECAUSE KEYWORD LEWIS WAS USED. * | |
| * JOB STOPPED HERE BECAUSE KEYWORD "CHARGES" WAS USED * | |
| * JOB ENDED NORMALLY * | |
| * * | |
| ****************************************************************************** | |
| TOTAL JOB TIME: 0.00 SECONDS | |
| == MOPAC DONE == |
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