Gaussian 16 14-Oct-2025 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 174 174 (6D, 7F) 6-31G(d) RwB97XD 6-31G(d) SP #p wb97xd/6-31g(d) nosymm pop=Full 690.5979000000001 0 1 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g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-8356.inp" -scrdir="/scratch/" chk=oda.chk mem=32GB nprocshared=12 #p wb97xd/6-31g(d) nosymm pop=Full 1/38=1,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,74=-58/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1/1 99/5=1,9=1/99 ODA 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) 0.10000e-02 0.10000e-05 F 174 1.00e+00 60 T IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1089 RedAO= T EigKep= 2.14D-03 NBF= 1089 NBsUse= 1089 1.00D-06 EigRej= -1.00D+00 NBFU= 1089 Grimme-D2 -0.2274109327 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 690.5979000000001 AuxInfo=1/0/N:1,24,4,25,7,26,10,27,13,28,14,29,30,17,31,32,21,33,55;2,3,5,6,8,9,11,12,39,40,15,42,16,18,19,20,22,23,56;34,45,35,46,36,47,37,48,38,49,41,50,51,43,52,53,44,54,57/rA:174nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;;s6;s8;;s9;s11;;;;;;s16;s18;s19;;s20;s22;s1s4;s4s7;s7s10;s10s13;s13s14;s14;s17s29;s17;s21s31;s21;;;;;;s12;s15s39;;s15s16;;;s34s35;s35s36;s36s37;s37s38;s38s41;s41;s43s50;s43;s44s52;s44;s33;s23;s54;s1;s1;s2;s1;s2;s3;s3;s4;s4;s6;s6;s7;s7;s9;s9;s10;s10;s12;s13;s13;s40;s14;s14;s15;s29;s30;s16;s16;s17;s31;s19;s19;s32;s21;s22;s22;s23;s33;s23;s2;s56;s55;s56;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s17;s31;s32;s21;s33;s55;s34;s34;s34;s35;s5;s35;s36;s8;s36;s37;s11;s37;s12;s38;s39;s38;s40;s41;s41;s42;s50;s42;s51;s18;s43;s52;s20;s53;s20;s44;s54;s57;s24;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s51;s43;s52;s53;s44;s54;s57;s18;s15;s39;s11;s8;s5;s45;/rC:-1.4449,8.3972,25.6517;-1.1613,4.7195,26.0379;-.1525,4.8099,24.896;-1.0502,8.139,23.1453;-.7489,4.4649,23.5326;.2675,4.5478,22.3954;-.6375,7.9018,20.6402;-.3262,4.2324,21.0242;.696,4.3101,19.892;-.207,7.6683,18.1371;.1022,4.0037,18.5187;1.1256,4.0756,17.3872;.234,7.4366,15.6345;.6803,7.2057,13.1322;.9582,3.5449,13.5074;1.3903,3.3208,11.0007;.5282,6.7754,9.2398;2.4254,3.3507,9.8782;1.8378,3.0786,8.494;2.8967,3.0631,7.3939;2.041,6.522,5.6407;2.335,2.8969,5.9833;3.4415,2.7646,4.9357;-2.0694,8.1265,24.2839;-1.667,7.895,21.769;-1.2443,7.664,19.2587;-.8077,7.4357,16.752;-.3639,7.2105,14.2472;.0822,6.9899,11.7435;1.1278,6.9767,10.6301;1.5763,6.7519,8.1296;.9784,6.5738,6.7353;1.4603,6.3282,4.2458;2.5048,7.1448,26.4597;3.0277,6.8872,23.9751;3.485,6.6205,21.4732;3.9164,6.3693,18.9665;4.3458,6.1361,16.4592;.5303,3.7735,16.0135;1.5546,3.8394,14.8824;4.7835,5.9154,13.954;1.9866,3.5988,12.3793;5.1102,6.3394,10.0708;6.1471,5.227,6.4594;2.4489,7.7807,25.0723;2.9216,7.5074,22.5826;3.3546,7.2455,20.085;3.7809,7.0035,17.5829;4.2109,6.7766,15.0785;4.6531,6.5577,12.5736;5.2448,5.7034,11.4536;5.7231,5.4907,8.9579;5.5344,6.0878,7.5637;5.8012,5.7146,5.056;2.5325,6.2108,3.254;2.9383,3.0308,3.5878;6.3165,4.7969,4.0424;-.9406,9.3705,25.667;-.6997,7.6349,25.9059;-1.5578,3.7023,26.1344;-2.2015,8.3979,26.4432;-.7058,4.9957,26.9949;.2619,5.8252,24.8553;.6975,4.1441,25.0998;-.287,7.3733,23.3366;-.519,9.1019,23.1417;.7061,5.5552,22.3755;1.1012,3.8603,22.5999;.1186,7.1304,20.8382;-.0993,8.8605,20.6425;1.1442,5.3133,19.8774;1.5221,3.6136,20.097;.5444,6.8931,18.3385;.3356,8.6246,18.1444;1.58,5.076,17.3731;.9801,6.6567,15.8367;.7819,8.3897,15.6458;2.0169,4.8362,14.8704;1.4188,6.4182,13.3328;1.2369,8.1537,13.1477;.4833,2.5536,13.5203;-.4718,6.04,11.731;1.856,6.1787,10.8274;.8937,2.3402,11.0109;.6031,4.0587,10.7899;-.0383,5.833,9.2219;2.2869,5.9365,8.321;1.3055,2.1173,8.503;1.0817,3.8431,8.2637;.3896,5.6457,6.7102;2.7357,5.6992,5.8455;1.6718,2.0244,5.9299;1.7075,3.7644,5.7402;4.2845,3.4188,5.2066;.8866,5.3938,4.2185;3.8344,1.7406,4.9659;-2.0093,5.3926,25.8664;2.8841,4.0449,3.469;2.1348,6.1099,2.324;3.6414,2.7256,2.919;-2.58,7.1538,24.2987;-2.4321,8.6591,21.5706;-2.194,6.9297,21.7734;-2.0042,8.4323,19.0563;-1.7762,6.7014,19.2569;-1.5629,8.208,16.5475;-1.3444,6.4758,16.7462;-1.1132,7.9885,14.042;-.9075,6.2545,14.2384;-.6581,7.7766,11.5392;1.6965,7.9176,10.6505;-.2005,7.5735,9.0381;2.1643,7.6805,8.1602;.2726,7.3916,6.5318;2.6393,7.4452,5.6644;.7529,7.1466,4.0283;3.0837,7.0659,3.2421;3.5386,6.927,26.7519;1.9494,6.1998,26.4819;2.0727,7.8052,27.2191;2.5074,5.919,23.9822;-1.1796,3.454,23.5658;4.0813,6.6681,24.2001;2.9694,5.6497,21.4852;-.7747,3.2289,21.0424;4.5434,6.406,21.6791;3.4049,5.3964,18.9732;-.3544,3.0039,18.5339;4.9764,6.1575,19.1674;1.9472,3.3739,17.5922;3.8374,5.1615,16.46;.0674,2.7765,16.0281;5.4061,5.9262,16.6603;2.3705,3.1308,15.0866;4.2791,4.9387,13.9501;5.8438,5.7092,14.1592;2.4688,4.5866,12.3781;3.5929,6.7544,12.3603;2.7882,2.8738,12.5824;4.7541,4.7196,11.4489;2.9254,4.3301,9.8717;4.0468,6.5123,9.8531;5.2742,4.4873,8.9803;3.4721,3.9999,7.4365;4.4593,6.2111,7.3727;3.6196,2.2599,7.6003;5.7982,4.1919,6.5588;4.7126,5.7362,4.9386;5.9531,5.0554,3.1301;-2.8465,8.8756,24.0809;1.4081,8.0262,24.8241;3.4434,8.4751,22.5743;1.8676,7.7319,22.3662;3.8663,8.2187,20.0753;2.2959,7.4602,19.8815;4.2888,7.9786,17.5791;2.7211,7.2154,17.382;4.7149,7.7537,15.0805;3.1509,6.9848,14.8754;5.1468,7.5401,12.5815;6.3068,5.5128,11.6649;5.5831,7.332,10.0769;6.7953,5.3492,9.155;5.965,7.0988,7.5333;7.2398,5.1955,6.581;6.1523,6.7567,4.9362;7.3292,4.8674,3.9876;3.2127,2.6127,10.0904;.1545,4.2658,13.2999;-.2826,4.4844,15.8073;-.7151,4.7095,18.3125;-1.1493,4.9312,20.8171;-1.5852,5.1469,23.3218;2.9902,8.7363,25.0831; 0.1027967 0.0119839 0.0116988 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 894 888 888 890 894 MxSgAt= 174 MxSgA2= 174. 1 Closed 1 0 1 -2291.46748214740 -2291.93256175563 -0.465079608224 -2291.98786069391 -0.055298938278 -2292.02280483002 -0.034944136112 -2292.02292762413 -0.000122794114 -2292.02295619771 -0.000028573579 -2292.02273589347 0.000220304239 -2292.02274849524 -0.000012601766 -2292.02274862198 -0.000000126738 -2292.02274867144 -0.000000049460 -2292.02274867272 -0.000000001281 -2292.02274867279 -0.000000000069 -2292.02274867313 -0.000000000340 -2292.02274867 13 2.269393850343e+03 -2.299739131747e+04 9.586377037416e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4292571375 LenY= 4291384365 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. PT13597.200S 2025-10-14T18:35:44.000 -10.29009 -10.28978 -10.28720 -10.28673 -10.28640 -10.28628 -10.28553 -10.28544 -10.28542 -10.28537 -10.28528 -10.28525 -10.28487 -10.28479 -10.28474 -10.28460 -10.28448 -10.28445 -10.28433 -10.28432 -10.28429 -10.28428 -10.28424 -10.28423 -10.28404 -10.28381 -10.28360 -10.28312 -10.28279 -10.28252 -10.28162 -10.28142 -10.28049 -10.28040 -10.28032 -10.28020 -10.28017 -10.28007 -10.28001 -10.27998 -10.27993 -10.27991 -10.27981 -10.27974 -10.27967 -10.27962 -10.27959 -10.27951 -10.27764 -10.27739 -10.27678 -10.26764 -0.98993 -0.97088 -0.94663 -0.91836 -0.91290 -0.91117 -0.90940 -0.90589 -0.90349 -0.90171 -0.89549 -0.89335 -0.88811 -0.88150 -0.87946 -0.87086 -0.86404 -0.86204 -0.85027 -0.84334 -0.84136 -0.82670 -0.81973 -0.81778 -0.80057 -0.79360 -0.79173 -0.77243 -0.76543 -0.76390 -0.74299 -0.73682 -0.73432 -0.71470 -0.70780 -0.70597 -0.69058 -0.68256 -0.68168 -0.67789 -0.67604 -0.67195 -0.67118 -0.66946 -0.66777 -0.66508 -0.66479 -0.66384 -0.66231 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8 3PY 9 3PZ 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4XX 11 4YY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4XX 11 4YY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4XX 11 4YY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4XX 11 4YY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4XX 11 4YY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4XX 11 4YY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4XX 11 4YY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|33 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|35 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|37 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|38 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|39 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|40 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|41 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|42 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|43 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|44 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|45 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|46 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|47 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|48 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|49 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|50 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|51 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|52 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|53 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|54 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|55 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ 1.99259 0.65582 0.70846 0.71218 0.69730 0.65116 0.36149 0.37304 0.30714 0.00453 0.00913 0.00344 0.01002 0.01001 0.00287 1.99258 0.65604 0.70179 0.71264 0.70338 0.64818 0.33814 0.37644 0.32862 0.00375 0.00962 0.00671 0.00987 0.00735 0.00276 1.99291 0.65809 0.69624 0.71235 0.68758 0.61028 0.30595 0.34908 0.24924 0.00340 0.00995 0.00081 0.01107 0.00862 0.00414 1.99295 0.65927 0.69472 0.71066 0.69091 0.60813 0.30301 0.35001 0.24554 0.00185 0.00918 0.00084 0.01334 0.00858 0.00388 1.99290 0.65961 0.69442 0.70947 0.69151 0.60150 0.30462 0.35263 0.24502 0.00294 0.00989 0.00074 0.01153 0.00864 0.00410 1.99298 0.65930 0.69437 0.71041 0.69162 0.60789 0.30718 0.35065 0.24929 0.00281 0.00983 0.00086 0.01166 0.00862 0.00403 1.99299 0.65917 0.69462 0.71127 0.69096 0.60814 0.30465 0.35122 0.24752 0.00182 0.00916 0.00089 0.01339 0.00863 0.00390 1.99293 0.65953 0.69468 0.71010 0.69142 0.60149 0.30494 0.35382 0.24753 0.00274 0.00981 0.00088 0.01190 0.00862 0.00404 1.99299 0.65922 0.69430 0.71058 0.69142 0.60810 0.30683 0.35142 0.24933 0.00269 0.00978 0.00082 0.01186 0.00864 0.00401 1.99299 0.65915 0.69467 0.71129 0.69096 0.60808 0.30412 0.35157 0.24753 0.00179 0.00914 0.00087 0.01344 0.00863 0.00391 1.99294 0.65954 0.69460 0.71015 0.69143 0.60149 0.30473 0.35384 0.24738 0.00264 0.00976 0.00091 0.01205 0.00862 0.00402 1.99299 0.65920 0.69431 0.71064 0.69139 0.60816 0.30670 0.35154 0.24940 0.00261 0.00974 0.00082 0.01198 0.00865 0.00400 1.99300 0.65915 0.69477 0.71133 0.69094 0.60800 0.30389 0.35164 0.24762 0.00176 0.00913 0.00086 0.01350 0.00863 0.00391 1.99299 0.65915 0.69485 0.71139 0.69088 0.60789 0.30371 0.35179 0.24760 0.00171 0.00911 0.00085 0.01362 0.00863 0.00389 1.99294 0.65952 0.69450 0.71028 0.69128 0.60165 0.30413 0.35423 0.24746 0.00243 0.00964 0.00088 0.01240 0.00863 0.00399 1.99294 0.65948 0.69460 0.71038 0.69119 0.60173 0.30361 0.35459 0.24735 0.00224 0.00948 0.00089 0.01275 0.00864 0.00398 1.99290 0.65972 0.69373 0.71044 0.69162 0.60021 0.30374 0.35794 0.24886 0.00160 0.00916 0.00099 0.01373 0.00866 0.00390 1.99298 0.65929 0.69331 0.70953 0.69236 0.60799 0.30608 0.35216 0.24984 0.00204 0.00935 0.00093 0.01275 0.00869 0.00400 1.99294 0.65941 0.69474 0.70999 0.69086 0.60205 0.30175 0.35573 0.24789 0.00197 0.00923 0.00074 0.01328 0.00864 0.00403 1.99296 0.65877 0.69240 0.70779 0.69487 0.60888 0.30558 0.35325 0.25575 0.00132 0.00888 0.00122 0.01372 0.00863 0.00400 1.99294 0.65991 0.69736 0.71409 0.69155 0.60856 0.30741 0.35686 0.23709 0.00146 0.00919 0.00096 0.01398 0.00809 0.00390 1.99295 0.66009 0.69658 0.71079 0.69125 0.60252 0.29751 0.36384 0.23091 0.00163 0.00903 0.00016 0.01388 0.00846 0.00409 1.99291 0.66264 0.70129 0.72274 0.64613 0.57725 0.28923 0.35052 0.19150 0.00299 0.00987 0.00590 0.01112 0.01540 0.00698 1.99283 0.65843 0.69620 0.71150 0.68672 0.60382 0.30616 0.35556 0.24814 0.00214 0.00936 0.00090 0.01293 0.00883 0.00394 1.99289 0.65966 0.69402 0.70973 0.69150 0.60061 0.30534 0.35636 0.24871 0.00195 0.00931 0.00091 0.01327 0.00864 0.00390 1.99290 0.65967 0.69403 0.70976 0.69145 0.60053 0.30490 0.35671 0.24877 0.00189 0.00928 0.00094 0.01332 0.00865 0.00391 1.99290 0.65969 0.69396 0.70978 0.69150 0.60045 0.30478 0.35677 0.24875 0.00184 0.00925 0.00097 0.01338 0.00864 0.00392 1.99290 0.65971 0.69388 0.70984 0.69156 0.60039 0.30465 0.35693 0.24870 0.00177 0.00922 0.00100 0.01346 0.00864 0.00392 1.99290 0.65973 0.69379 0.71002 0.69160 0.60029 0.30436 0.35722 0.24866 0.00169 0.00918 0.00101 0.01359 0.00864 0.00391 1.99299 0.65916 0.69495 0.71161 0.69067 0.60787 0.30388 0.35208 0.24732 0.00164 0.00908 0.00085 0.01376 0.00861 0.00387 1.99298 0.65929 0.69528 0.71233 0.68959 0.60780 0.30438 0.35244 0.24567 0.00153 0.00907 0.00091 0.01396 0.00858 0.00383 1.99288 0.65912 0.69422 0.71243 0.69070 0.60117 0.30148 0.35930 0.25221 0.00152 0.00912 0.00092 0.01390 0.00871 0.00392 1.99280 0.66417 0.66992 0.73092 0.67027 0.56584 0.25162 0.35786 0.22095 0.00471 0.00889 0.00282 0.01768 0.01330 0.00544 1.99257 0.65586 0.71169 0.70820 0.69745 0.64813 0.37718 0.36033 0.30706 0.00952 0.00708 0.00296 0.00708 0.00567 0.00768 1.99287 0.65915 0.70661 0.69788 0.69058 0.60169 0.34556 0.31115 0.24803 0.01041 0.00646 0.00074 0.00749 0.00536 0.00729 1.99290 0.65914 0.70696 0.69824 0.69059 0.60135 0.34673 0.31361 0.24891 0.01063 0.00659 0.00080 0.00733 0.00520 0.00734 1.99290 0.65916 0.70681 0.69835 0.69069 0.60129 0.34659 0.31401 0.24839 0.01067 0.00666 0.00082 0.00722 0.00518 0.00735 1.99290 0.65918 0.70672 0.69838 0.69073 0.60132 0.34643 0.31435 0.24816 0.01066 0.00670 0.00084 0.00714 0.00520 0.00735 1.99294 0.65954 0.69456 0.71021 0.69138 0.60151 0.30456 0.35393 0.24738 0.00257 0.00972 0.00090 0.01217 0.00862 0.00401 1.99299 0.65920 0.69420 0.71058 0.69146 0.60819 0.30668 0.35166 0.24941 0.00251 0.00968 0.00084 0.01214 0.00865 0.00398 1.99290 0.65920 0.70665 0.69838 0.69074 0.60140 0.34612 0.31477 0.24798 0.01064 0.00676 0.00088 0.00704 0.00526 0.00732 1.99298 0.65922 0.69389 0.71039 0.69159 0.60816 0.30637 0.35226 0.24951 0.00229 0.00953 0.00086 0.01249 0.00865 0.00396 1.99297 0.65908 0.70755 0.69673 0.69166 0.60404 0.34183 0.31526 0.24960 0.01080 0.00727 0.00079 0.00633 0.00551 0.00714 1.99285 0.66007 0.70240 0.70658 0.69129 0.60162 0.34168 0.32700 0.23147 0.01205 0.00894 0.00077 0.00383 0.00507 0.00668 1.99290 0.65794 0.71121 0.69815 0.68633 0.60599 0.34530 0.31308 0.24741 0.01011 0.00607 0.00082 0.00795 0.00556 0.00749 1.99296 0.65911 0.70842 0.69613 0.69138 0.60398 0.34464 0.31409 0.24764 0.01053 0.00633 0.00095 0.00747 0.00527 0.00730 1.99296 0.65913 0.70819 0.69628 0.69131 0.60413 0.34456 0.31415 0.24766 0.01070 0.00649 0.00093 0.00722 0.00520 0.00731 1.99297 0.65910 0.70822 0.69632 0.69133 0.60424 0.34441 0.31414 0.24782 0.01075 0.00656 0.00089 0.00714 0.00521 0.00731 1.99297 0.65906 0.70832 0.69633 0.69130 0.60430 0.34417 0.31411 0.24812 0.01076 0.00664 0.00084 0.00706 0.00525 0.00730 1.99297 0.65904 0.70812 0.69642 0.69139 0.60432 0.34341 0.31432 0.24870 0.01072 0.00684 0.00081 0.00683 0.00539 0.00724 1.99289 0.65925 0.70645 0.69850 0.69073 0.60133 0.34539 0.31576 0.24777 0.01069 0.00699 0.00089 0.00672 0.00539 0.00723 1.99288 0.65940 0.70627 0.69930 0.68973 0.60129 0.34415 0.31829 0.24582 0.01110 0.00768 0.00095 0.00574 0.00544 0.00704 1.99297 0.65840 0.70719 0.69817 0.69131 0.60592 0.33925 0.31632 0.25400 0.01115 0.00815 0.00090 0.00533 0.00540 0.00696 1.99295 0.66352 0.72087 0.67924 0.67013 0.56709 0.34590 0.26877 0.22137 0.01282 0.01305 0.00350 0.00518 0.00698 0.01153 1.99215 0.77509 0.82480 0.89819 0.77026 0.89796 0.52247 0.63480 0.42036 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C N N N H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.499163 -0.497867 -0.299726 -0.292869 -0.289538 -0.301483 -0.298328 -0.294410 -0.301984 -0.298172 -0.294095 -0.302129 -0.298124 -0.298071 -0.293958 -0.293854 -0.297187 -0.301313 -0.293254 -0.308041 -0.303359 -0.283664 -0.186465 -0.297478 -0.296794 -0.296714 -0.296568 -0.296569 -0.296594 -0.298336 -0.297635 -0.301599 -0.177173 -0.498474 -0.291249 -0.296312 -0.296081 -0.296056 -0.294005 -0.302165 -0.296056 -0.302162 -0.296560 -0.292315 -0.296303 -0.296205 -0.296242 -0.296396 -0.296540 -0.296532 -0.295987 -0.295104 -0.301412 -0.182898 -0.768849 -0.792495 -0.752872 0.160336 0.168140 0.160529 0.163276 0.164216 0.155227 0.152169 0.152752 0.148381 0.153910 0.148267 0.153070 0.149255 0.154229 0.148295 0.153034 0.149227 0.154236 0.153131 0.149161 0.153897 0.153398 0.149036 0.148306 0.148429 0.154621 0.148596 0.147398 0.150145 0.157638 0.149646 0.144907 0.155935 0.175691 0.154960 0.140774 0.160251 0.177740 0.146233 0.162955 0.347973 0.326796 0.302378 0.151043 0.147943 0.147499 0.148006 0.147581 0.147852 0.147628 0.147670 0.147844 0.147391 0.148749 0.147125 0.148474 0.148185 0.143360 0.139128 0.317563 0.159353 0.161831 0.162396 0.146996 0.147907 0.145572 0.147949 0.148245 0.145899 0.148110 0.148090 0.145714 0.148255 0.148273 0.148145 0.145622 0.148235 0.148552 0.145567 0.153165 0.147918 0.148163 0.149189 0.150711 0.147277 0.151450 0.145337 0.146352 0.148103 0.169229 0.170843 0.313431 0.152127 0.151298 0.145456 0.147306 0.145317 0.147361 0.145155 0.147592 0.144916 0.147854 0.144559 0.145712 0.144157 0.146457 0.143728 0.140416 0.122195 0.307676 0.147976 0.148072 0.148339 0.148467 0.148473 0.147526 0.150183 -0.00000 alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 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1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1.041221 1.049547 1.035405 0.976596 1.026027 1.009447 0.991709 0.993619 1.029231 1.049484 1.006796 1.083410 1.004340 1.031461 1.135522 1.075524 1.055087 1.081294 1.187712 1.252414 1.030929 1.001896 1.194071 1.089807 1.108076 1.083652 1.016449 1.076896 1.098745 1.142667 1.130168 1.165349 1.105628 1.118422 1.347984 1.094959 1.347485 1.085183 1.103993 1.317508 1.084634 1.062304 1.147370 1.134428 1.428911 1.242766 1.078365 1.340432 1.219866 1.437714 1.325510 1.232652 1.225233 1.212794 1.404408 1.257180 1.228757 1.238969 1.581510 1.401837 1.295570 1.420993 1.255127 1.293208 1.293173 1.300917 1.388259 1.310356 1.414946 1.286798 1.366860 1.246662 1.319514 1.515351 1.310967 1.385807 1.276730 1.414024 1.309686 1.457209 1.315728 1.265240 1.297017 1.459012 1.323588 1.273089 1.384166 1.394199 1.367272 1.510970 1.578334 1.486962 1.457338 1.453048 1.525401 1.587745 1.714994 1.846950 1.487360 1.792779 1.742655 1.922324 1.412626 1.551292 1.582332 1.487067 1.802780 1.553786 1.718518 1.812982 1.625075 1.587586 1.801324 1.581847 1.753982 1.895624 1.808711 2.205106 2.292792 2.283813 2.262216 2.240427 2.239356 1.569716 1.739098 1.783176 1.701457 1.782613 1.848688 1.764161 1.831561 1.766981 1.885152 1.893824 1.762809 1.856197 1.901700 1.916650 1.798336 1.959868 1.889259 1.743670 1.742343 1.729374 1.756931 1.935890 1.929353 2.006849 1.902748 1.904658 1.904245 1.917097 1.964990 2.007978 2.001824 2.088911 1.962394 2.053164 2.187507 2.142333 2.004092 2.093075 2.112179 2.133771 2.211912 2.094160 2.212227 2.168509 2.219409 2.159974 2.398631 2.223080 2.210619 2.233293 2.246326 2.191839 2.070051 2.272486 2.035871 2.253387 2.312749 2.340715 2.310542 2.264500 2.283638 2.234040 2.294008 2.330469 2.296994 2.414420 2.464456 2.495787 2.473949 2.569143 2.552057 2.570786 2.450557 2.445097 2.423895 2.252531 2.433577 2.467467 2.380075 2.320492 2.479395 2.645603 2.363457 2.284275 2.277605 2.588115 2.333058 2.492142 2.470895 2.475827 2.499160 2.461570 2.415448 2.510070 2.486165 2.427430 2.543748 2.482452 2.503948 2.473680 2.527624 2.423102 2.521729 2.591334 2.425278 2.446176 2.493058 2.406527 2.375588 2.452571 2.381350 2.441638 2.396760 2.397275 2.346872 2.411527 2.457176 2.388607 2.440589 2.384918 2.480379 2.491018 2.479382 2.560890 2.532579 2.517210 2.468756 2.554917 2.495013 2.601194 2.659255 2.555550 2.488897 2.557240 2.593622 2.616167 2.612162 2.612102 2.550269 2.630905 2.682639 2.739011 2.583550 2.662889 2.628862 2.619429 2.679282 2.741725 2.570216 2.646550 2.638618 2.580994 2.593130 2.579536 2.553691 2.612690 2.593672 2.486666 2.529017 2.532668 2.506648 2.574857 2.659470 2.496894 2.566339 2.576106 2.549885 2.562722 2.521890 2.529081 2.521118 2.654828 2.463371 2.477959 2.554194 2.452356 2.516279 2.450875 2.512101 2.516667 2.516614 2.528570 2.549029 2.633304 2.485792 2.583979 2.508810 2.524311 2.558131 2.604690 2.621528 2.543786 2.515159 2.605238 2.478501 2.543003 2.440239 2.542423 2.521841 2.513133 2.517365 2.475125 2.563496 2.527817 2.533662 2.556869 2.557983 2.622530 2.508892 2.497461 2.536985 2.506093 2.606488 2.507339 2.511632 2.563766 2.610477 2.557763 2.557221 2.478746 2.513397 2.334449 2.615742 2.543138 2.532453 2.523259 2.391477 2.518875 2.520452 2.526785 2.500716 2.519659 2.484464 2.484544 2.549195 2.577574 2.506807 2.518442 2.547652 2.604656 2.554218 2.602091 2.598209 2.600505 2.639150 2.594737 2.628997 2.650313 2.641170 2.577058 2.566628 2.567231 2.610176 2.519608 2.597373 2.552186 2.553483 2.552829 2.576286 2.496741 2.580105 2.538621 2.516211 2.558625 2.542540 2.542355 2.531003 2.533523 2.544478 2.535601 2.489079 2.533774 2.542253 2.531210 2.535719 2.513047 2.517964 2.539506 2.532254 2.551070 2.538481 2.540818 2.459516 2.481485 2.520156 2.465032 2.417503 2.448673 2.502050 2.553575 2.490384 2.493839 2.471768 2.483859 2.465933 2.492147 2.489426 2.486114 2.489687 2.513067 2.508569 2.519770 2.468927 2.465957 2.504938 2.439577 2.477648 2.475704 2.490523 2.519615 2.451609 2.543030 2.530986 2.516588 2.561603 2.619020 2.436213 2.490228 2.607987 2.580549 2.554086 2.465010 2.636930 2.648726 2.593126 2.614225 2.719768 2.557505 2.645659 2.639488 2.596954 2.671070 2.713302 2.704199 2.673263 2.591869 2.610063 2.689844 2.616395 2.716649 2.585083 2.624763 2.673726 2.686735 2.606590 2.751493 2.624569 2.678098 2.660599 2.693241 2.697835 2.740788 2.706758 2.769971 2.746175 2.741099 2.793391 2.720581 2.830750 2.804392 2.788852 2.788240 2.807108 2.815674 2.807254 2.858349 2.819425 2.938311 2.892142 2.853069 2.842701 2.974019 2.866477 2.872998 2.873826 2.892964 2.885325 2.954114 2.966647 3.069891 3.030882 2.975275 2.937498 2.965295 3.013176 3.103737 3.045072 3.094843 3.052825 3.158503 3.108120 3.243891 3.242198 3.227796 3.181379 3.225557 3.120670 3.339904 3.317706 3.271270 3.213225 3.387950 3.464964 3.152445 3.254303 3.215129 3.320617 3.196539 3.216427 3.186135 3.255333 3.275712 3.309766 3.249425 3.297205 3.235501 3.227987 3.276919 3.263543 3.303755 3.309750 3.235576 3.284793 3.296308 3.249105 3.336841 3.307663 3.324135 3.304377 3.275265 3.280644 3.304834 3.341669 3.345754 3.308754 3.302357 3.369298 3.363648 3.373127 3.316027 3.343360 3.354755 3.364618 3.363970 3.336488 3.326120 3.350456 3.356046 3.329499 3.383256 3.424447 3.365482 3.431504 3.413880 3.392325 3.393727 3.400146 3.363420 3.440480 3.402741 3.385676 3.413008 3.433859 3.393689 3.422562 3.393980 3.426888 3.447027 3.468585 3.420554 3.486350 3.419121 3.409026 3.399268 3.436904 3.448913 3.393911 3.445395 3.408434 3.334776 3.431843 3.362680 3.414440 3.396650 3.396792 3.393369 3.410653 3.433763 3.419141 3.436210 3.380148 3.387538 3.420597 3.452147 3.421613 3.451737 3.470894 3.455791 3.480466 3.537784 3.535626 3.542304 3.538231 3.545524 3.550925 3.547740 3.550874 3.577028 3.599771 3.598046 3.609684 3.608721 3.608562 3.609965 3.631699 3.628603 3.651236 3.651461 3.664748 3.672184 3.689306 3.695476 3.694767 3.695476 3.697237 3.705085 3.702179 3.724891 3.706190 3.718477 3.721725 3.736893 3.731096 3.727999 3.736828 3.742352 3.751862 3.755582 3.763972 3.769381 3.775309 3.780542 3.783128 3.782525 3.784325 3.789553 3.794816 3.809492 3.807517 3.822591 3.803235 3.811578 3.815469 3.823206 3.819414 3.829156 3.835928 3.840806 3.852794 3.847839 3.862483 3.858583 3.876456 3.865914 3.891669 3.895079 3.898671 3.910175 3.907732 3.920002 3.928929 3.898343 3.971196 4.044712 4.093289 3.974156 4.119134 4.153494 4.168235 4.155042 4.163823 4.163428 4.161275 4.194174 4.167653 4.177117 4.209046 4.185899 4.204272 4.207382 4.212780 4.218122 4.247240 4.262607 4.226020 4.253852 4.261794 4.254234 4.225452 4.272577 4.243354 4.250766 4.316560 4.312787 4.317104 4.253049 4.357786 4.370541 4.366522 4.271405 4.272710 4.384487 4.398611 4.402105 4.382337 4.384182 4.416459 4.397003 4.402664 4.403332 4.405282 4.426166 4.406946 4.421201 4.420065 4.420772 4.421293 4.438860 4.436649 9.935693 9.951369 10.268079 10.252728 10.272916 10.259267 10.279105 10.297711 10.300122 10.295658 10.335218 10.324329 10.343960 10.372004 10.359738 10.372380 10.397532 10.402819 10.388829 10.410237 10.427477 10.409856 10.413097 10.431600 10.413214 10.416913 10.412016 10.431555 10.426721 10.472215 10.453214 10.481863 10.476674 10.455074 10.538446 10.522442 10.479909 10.523474 10.483408 10.559393 10.490626 10.559771 10.486370 10.571046 10.554464 10.582572 10.518489 10.619241 10.623258 10.590654 10.668556 10.669255 10.686933 10.693122 10.667974 10.742568 10.670727 2.269393850343D+03 0.3667 3.4065 -1.1933 3.6280 -371.8039 -341.1964 -394.6643 10.9334 -9.1951 3.6423 -2.5824 28.0251 -25.4427 10.9334 -9.1951 3.6423 -2026.9250 -6280.9576 -17319.4630 -606.2949 -2119.0716 -5644.8070 -861.4730 -2293.8497 -5490.8679 -23.8489 -19057.0679 -81043.3107 -624392.3188 -10800.0081 -22345.9736 -10814.9247 -101155.1598 -25627.3295 -106299.3173 -16598.6868 -105440.8403 -114870.8100 -34094.5786 -7604.7380 -4776.7495 GINC-TEKLA2049 HBENZIDI 2025-10-14T00:00:00.000 0 ODA 0 1 Version=AM64L-G16RevA.03 HF=-2292.0227487 RMSD=2.158e-09 Dipole=0.1442846,1.3402044,-0.4694959 Quadrupole=-1.9199512,20.8359964,-18.9160452,8.1286833,-6.8363086,2.7079746 PG=C01 [X(C54H117N3)] 0 -1.444905 8.397192 25.651657 0 -1.161304 4.719546 26.03795 0 -0.152488 4.809864 24.895953 0 -1.050219 8.139014 23.145257 0 -0.748912 4.464943 23.532563 0 0.267533 4.547835 22.395365 0 -0.637519 7.90178 20.640184 0 -0.326234 4.232388 21.02422 0 0.696033 4.310085 19.892041 0 -0.206996 7.668286 18.137058 0 0.102201 4.003745 18.51868 0 1.125583 4.075649 17.387233 0 0.234004 7.436575 15.634524 0 0.680255 7.205659 13.132249 0 0.95821 3.544877 13.50737 0 1.390251 3.320793 11.000699 0 0.528233 6.775386 9.239843 0 2.425366 3.350683 9.878213 0 1.837836 3.07862 8.494039 0 2.896738 3.06305 7.393917 0 2.041007 6.522032 5.640736 0 2.334976 2.896875 5.983262 0 3.441544 2.764637 4.935716 0 -2.069355 8.126504 24.283897 0 -1.667022 7.894961 21.769043 0 -1.244298 7.663995 19.258655 0 -0.807659 7.435718 16.751979 0 -0.363916 7.210521 14.247248 0 0.082238 6.989905 11.743474 0 1.127847 6.976712 10.630075 0 1.576347 6.751891 8.129551 0 0.978361 6.573832 6.735298 0 1.460299 6.328171 4.245789 0 2.504802 7.144839 26.459701 0 3.027665 6.887217 23.975116 0 3.485004 6.620478 21.4732 0 3.916445 6.369329 18.966478 0 4.345803 6.136067 16.459246 0 0.530274 3.773477 16.013459 0 1.554559 3.839351 14.882443 0 4.783476 5.915392 13.953973 0 1.986645 3.598845 12.379262 0 5.110223 6.33939 10.070787 0 6.14712 5.22704 6.459437 0 2.448862 7.780727 25.072329 0 2.921623 7.507366 22.582607 0 3.35465 7.245512 20.084963 0 3.780852 7.00347 17.582917 0 4.21086 6.776588 15.07854 0 4.653061 6.557683 12.573599 0 5.244766 5.703426 11.453629 0 5.72306 5.490741 8.957863 0 5.53439 6.087751 7.56375 0 5.801163 5.714619 5.055979 0 2.532492 6.210845 3.253993 0 2.938286 3.030753 3.587825 0 6.316522 4.796894 4.04236 0 -0.940642 9.370544 25.66699 0 -0.69972 7.63495 25.905863 0 -1.557832 3.702286 26.134369 0 -2.20152 8.397933 26.443244 0 -0.705754 4.995658 26.994941 0 0.261948 5.825247 24.855288 0 0.697462 4.144062 25.099769 0 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2.134799 6.109879 2.323997 0 3.641369 2.72564 2.918975 0 -2.580049 7.153828 24.298661 0 -2.432138 8.659055 21.570562 0 -2.193957 6.929661 21.773375 0 -2.004188 8.432261 19.056292 0 -1.776216 6.701423 19.256868 0 -1.562917 8.207999 16.547464 0 -1.344418 6.475842 16.746215 0 -1.113153 7.988476 14.041975 0 -0.907521 6.254538 14.238373 0 -0.658093 7.776637 11.539245 0 1.696459 7.917571 10.650517 0 -0.200549 7.573475 9.038075 0 2.164349 7.680489 8.160183 0 0.272567 7.39162 6.531752 0 2.639345 7.445225 5.664437 0 0.752908 7.146613 4.028266 0 3.083673 7.065852 3.242123 0 3.538649 6.927035 26.751914 0 1.94937 6.199833 26.481878 0 2.072715 7.805179 27.219065 0 2.507358 5.919025 23.982185 0 -1.179585 3.454038 23.565826 0 4.081309 6.668066 24.200141 0 2.969431 5.649732 21.48517 0 -0.77472 3.228948 21.042409 0 4.543437 6.406046 21.679061 0 3.404897 5.39642 18.973195 0 -0.354411 3.003913 18.533912 0 4.976384 6.157518 19.167445 0 1.947172 3.373921 17.592177 0 3.837379 5.161495 16.459981 0 0.067436 2.77652 16.028128 0 5.406133 5.926174 16.660321 0 2.370465 3.130783 15.086567 0 4.279144 4.938653 13.950125 0 5.84375 5.709154 14.159232 0 2.468782 4.586624 12.378132 0 3.592865 6.754432 12.360272 0 2.78824 2.873807 12.582389 0 4.754063 4.719586 11.448882 0 2.925352 4.33008 9.871655 0 4.04675 6.512307 9.853129 0 5.274232 4.487343 8.980287 0 3.47209 3.999909 7.436474 0 4.4593 6.211094 7.372714 0 3.619572 2.259933 7.600257 0 5.798195 4.191932 6.558848 0 4.712609 5.736154 4.938572 0 5.953107 5.055356 3.130052 0 -2.84652 8.875577 24.080949 0 1.408091 8.026197 24.82411 0 3.443367 8.475146 22.574313 0 1.867554 7.73191 22.366153 0 3.866263 8.218669 20.075324 0 2.295876 7.460224 19.881518 0 4.288776 7.978601 17.579136 0 2.721123 7.215417 17.381994 0 4.714939 7.753718 15.080545 0 3.150934 6.984832 14.875382 0 5.146761 7.540073 12.58147 0 6.306769 5.512784 11.664879 0 5.583053 7.331997 10.076879 0 6.795297 5.349169 9.154955 0 5.965043 7.098825 7.533281 0 7.239797 5.195481 6.58104 0 6.152311 6.75674 4.936243 0 7.329176 4.867428 3.987601 0 3.212728 2.612739 10.090367 0 0.154537 4.265769 13.299896 0 -0.282587 4.484377 15.807309 0 -0.715119 4.709502 18.312493 0 -1.149279 4.931195 20.817095 0 -1.585214 5.146909 23.321799 0 2.990156 8.736325 25.083065