Orca 6.1.0-f.0 RELEASE 1 2 3 4 19s12p8d2f1g 11s7p2d1f 11s7p2d1f 6s3p1d 6s8p4d2f1g 4s5p2d1f 4s5p2d1f 3s2p1d 0 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 Zn C C O O O O H H H H H H H O H H O H H O H H O H H O H H O H H O H H C C O O H H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 3 3 3 3 4 4 4 4 4 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 2 2 3 3 4 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 513.4367999999997 AuxInfo=1/0/N:37,36,38,39;3,2,4,5;6;7;15;18;21;24;27;30;33;43;46;49;52;55;58;61;64;67;70;73;76;1/E:2*(3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:2.3,3.1,4.1;2.3,3.1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:78nZnC3CO1OO3O3HHHHHHHO3HHOHHOHHOHHOHHOHHOHHC3CO1O1HHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:;s2;s2;s1s2;s1;s1;s3;s3;s3;s6;s6;s7;s7;s1;s15;s15;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;s36;s37;s37;s37;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;;s64;s64;;s67;s67;;s70;s70;;s73;s73;;s76;s76;/rC:8.747,8.747,8.747;8.9736,10.9929,10.7224;9.1886,10.2999,12.0311;9.1275,12.2313,10.7163;8.4186,10.3272,9.7885;7.5544,7.8218,7.4569;10.5028,8.636,7.792;9.8537,9.4518,11.9525;9.6501,10.9887,12.8244;8.1285,9.9633,12.3072;7.1737,7.0086,8.0546;6.7767,8.3986,7.0822;10.9546,7.7272,7.9641;11.03,9.37,8.2023;9.054,7.2916,10.1745;9.9695,7.239,10.4948;8.4108,7.25,10.9285;9.1918,11.6949,7.4257;8.9153,11.4358,6.5696;8.429,11.7275,8.0173;9.7224,6.6962,5.1827;9.1267,5.9088,4.8615;9.2619,7.1301,5.9534;8.7641,4.7092,8.5583;9.2911,5.4846,8.7694;7.8113,5.0155,8.6786;6.6314,5.9799,8.8579;6.4237,6.4045,9.7798;5.7316,5.8634,8.4649;11.9993,10.5819,8.9033;12.1597,11.4308,8.3026;12.1717,10.9258,9.8424;5.6295,9.5657,6.6559;6.1929,10.1044,6.0969;5.5398,10.1915,7.4545;6.4484,7.599,12.1356;5.6768,8.1781,13.2708;7.6277,7.0976,12.3627;5.8951,7.5682,10.9338;4.7185,8.635,12.8653;5.3215,7.3524,13.8982;6.195,8.9576,13.8419;11.4579,6.2568,7.6597;11.6919,5.3258,8.1574;11.0106,6.0819,6.8016;11.7246,6.9361,10.7943;11.9131,6.3288,11.5307;12.2293,7.7127,11.096;5.9527,11.8123,8.3104;5.3992,12.6335,8.2747;5.5287,11.3452,9.1097;4.2469,9.9337,10.1831;4.4808,10.652,10.7641;4.7399,9.1504,10.5227;11.882,12.5461,11.2852;12.3072,11.878,11.8358;10.9511,12.2518,11.0888;7.8791,11.2384,4.7279;8.4433,12.0248,4.4789;8.2607,10.4452,4.2365;9.1894,9.1362,3.7416;9.5063,8.2146,3.9224;9.1433,9.254,2.6432;9.3678,14.3869,6.8127;10.1757,14.7282,6.3521;9.5346,13.3778,7.0263;11.5198,10.9697,4.2953;12.3652,10.6728,3.8837;10.9906,10.1392,4.4863;14.2459,6.5123,7.3689;13.2614,6.6419,7.3795;14.7073,7.4166,7.179;9.9029,2.7795,9.5648;9.323,3.6514,9.4017;9.9718,2.677,10.5322;8.1334,4.2053,12.7507;8.1815,5.2026,12.5678;7.4746,3.9564,12.0706;/R:/0/N:3,2,4,6,7,15,5,1;37,36,38,39;18;21;24;27;30;33;43;46;49;52;55;58;61;64;67;70;73;76/E:(4,5,6);(3,4);;;;;;;;;;;;;;;;;;/CRV:2.3,3.1,4.3,5.3,6.3,8.4;2.3,3.1,4.1;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 2038 RIJ-COSX (HFX calculated with COS-X)) on IntName config_0702_neighbor HFTyp RHF Charge 0 Mult 1 NEL 302 Dim 1789 ENuc 5016.3909424145 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 0 1 PBE0 pcSseg-2 TightSCF NMR CPCM(water) PAL NPROCS 48 END 513.4367999999997 AuxInfo=1/0/N:37,36,38,39;3,2,4,5;6;7;15;18;21;24;27;30;33;43;46;49;52;55;58;61;64;67;70;73;76;1/E:2*(3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:2.3,3.1,4.1;2.3,3.1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:78nZnC3CO1OO3O3HHHHHHHO3HHOHHOHHOHHOHHOHHOHHC3CO1O1HHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:;s2;s2;s1s2;s1;s1;s3;s3;s3;s6;s6;s7;s7;s1;s15;s15;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;s36;s37;s37;s37;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;;s64;s64;;s67;s67;;s70;s70;;s73;s73;;s76;s76;/rC:8.747,8.747,8.747;8.9736,10.9929,10.7224;9.1886,10.2999,12.0311;9.1275,12.2313,10.7163;8.4186,10.3272,9.7885;7.5544,7.8218,7.4569;10.5028,8.636,7.792;9.8537,9.4518,11.9525;9.6501,10.9887,12.8244;8.1285,9.9633,12.3072;7.1737,7.0086,8.0546;6.7767,8.3986,7.0822;10.9546,7.7272,7.9641;11.03,9.37,8.2023;9.054,7.2916,10.1745;9.9695,7.239,10.4948;8.4108,7.25,10.9285;9.1918,11.6949,7.4257;8.9153,11.4358,6.5696;8.429,11.7275,8.0173;9.7224,6.6962,5.1827;9.1267,5.9088,4.8615;9.2619,7.1301,5.9534;8.7641,4.7092,8.5583;9.2911,5.4846,8.7694;7.8113,5.0155,8.6786;6.6314,5.9799,8.8579;6.4237,6.4045,9.7798;5.7316,5.8634,8.4649;11.9993,10.5819,8.9033;12.1597,11.4308,8.3026;12.1717,10.9258,9.8424;5.6295,9.5657,6.6559;6.1929,10.1044,6.0969;5.5398,10.1915,7.4545;6.4484,7.599,12.1356;5.6768,8.1781,13.2708;7.6277,7.0976,12.3627;5.8951,7.5682,10.9338;4.7185,8.635,12.8653;5.3215,7.3524,13.8982;6.195,8.9576,13.8419;11.4579,6.2568,7.6597;11.6919,5.3258,8.1574;11.0106,6.0819,6.8016;11.7246,6.9361,10.7943;11.9131,6.3288,11.5307;12.2293,7.7127,11.096;5.9527,11.8123,8.3104;5.3992,12.6335,8.2747;5.5287,11.3452,9.1097;4.2469,9.9337,10.1831;4.4808,10.652,10.7641;4.7399,9.1504,10.5227;11.882,12.5461,11.2852;12.3072,11.878,11.8358;10.9511,12.2518,11.0888;7.8791,11.2384,4.7279;8.4433,12.0248,4.4789;8.2607,10.4452,4.2365;9.1894,9.1362,3.7416;9.5063,8.2146,3.9224;9.1433,9.254,2.6432;9.3678,14.3869,6.8127;10.1757,14.7282,6.3521;9.5346,13.3778,7.0263;11.5198,10.9697,4.2953;12.3652,10.6728,3.8837;10.9906,10.1392,4.4863;14.2459,6.5123,7.3689;13.2614,6.6419,7.3795;14.7073,7.4166,7.179;9.9029,2.7795,9.5648;9.323,3.6514,9.4017;9.9718,2.677,10.5322;8.1334,4.2053,12.7507;8.1815,5.2026,12.5678;7.4746,3.9564,12.0706;/R:/0/N:3,2,4,6,7,15,5,1;37,36,38,39;18;21;24;27;30;33;43;46;49;52;55;58;61;64;67;70;73;76/E:(4,5,6);(3,4);;;;;;;;;;;;;;;;;;/CRV:2.3,3.1,4.3,5.3,6.3,8.4;2.3,3.1,4.1;;;;;;;;;;;;;;;;;; Epsilon 80.1510 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Zn C O H 1.6680 2.0400 1.8240 1.3200 Element-dependent radii Solvent: WATER Calculating surface done! ( 0.0s) Cavity surface points 6675 Cavity Volume 4534.3844 Cavity Surface-area 2708.6295 Calculating surface distance matrix done! ( 0.4s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 1.2s -3840.17276843844365 5016.39094241452676 -8856.39821399252105 -15329.36398974371878 6472.96577575119773 -0.16549230713045 -7670.21035688998381 3830.03758845153970 2.00264623512246 150.999472189730 150.999472189730 301.998944379460 -234.216359195020 -10.457993769232 -244.674352964252 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -9457.2383 -1150.6612 -1013.0215 -1012.9998 -1012.9449 -523.7596 -523.6287 -523.2111 -523.1043 -523.0926 -523.0905 -523.0596 -522.9700 -522.8540 -522.8180 -522.8097 -522.5103 -522.4418 -522.4339 -522.4253 -522.4162 -522.4087 -522.4050 -522.3201 -522.1167 -522.1012 -521.9536 -521.8944 -521.6286 -521.5085 -281.5794 -281.2968 -278.1619 -278.0694 -132.3451 -88.2197 -88.1981 -88.1328 -29.6919 -29.4924 -29.0276 -28.8388 -28.7034 -28.4978 -28.4129 -28.3816 -28.3037 -28.2150 -28.1688 -28.1438 -28.0237 -27.9705 -27.8968 -27.7378 -27.6740 -27.6421 -27.5923 -27.4233 -27.2931 -27.2199 -27.0786 -26.6455 -26.5237 -20.5503 -20.2863 -15.9489 -15.8628 -15.7658 -15.6038 -15.3833 -15.2198 -15.1557 -15.1169 -14.9670 -14.9042 -14.7939 -14.7788 -14.7724 -14.7359 -14.6308 -14.3814 -14.3538 -14.2837 -14.2398 -14.2037 -14.1758 -14.1361 -14.0774 -14.0257 -13.9204 -13.7523 -13.6978 -13.5189 -13.2922 -12.9136 -12.7935 -12.7295 -12.6391 -12.5762 -12.5399 -12.4123 -12.2436 -12.0462 -11.8367 -11.6831 -11.5176 -11.4133 -11.3743 -11.2566 -11.2364 -11.1655 -11.0708 -11.0496 -10.9376 -10.8769 -10.7580 -10.7151 -10.6172 -10.5166 -10.4802 -10.3958 -10.3478 -10.3073 -10.2229 -9.9461 -9.8127 -9.7836 -9.6128 -9.5167 -9.4557 -9.4009 -9.3299 -9.3005 -9.2864 -9.1805 -9.0789 -9.0463 -8.9327 -8.8585 -8.8138 -8.7445 -8.7335 -8.6917 -8.5133 -8.3563 -8.1615 -8.1390 -8.0826 -7.9679 -7.6729 -7.4818 -0.6447 -0.0495 0.0076 0.0597 0.1506 0.4763 0.6559 0.6906 0.8160 0.9664 1.1188 -0.0000000 0 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 Zn C C O O O O H H H H H H H O H H O H H O H H O H H O H H O H H O H H C C O O H H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1.073985 0.475748 -0.095538 -0.601018 -0.658782 -0.638385 -0.516290 0.050843 0.066573 0.065568 0.318385 0.306357 0.331488 0.297217 -0.517894 0.293305 0.290487 -0.455128 0.224315 0.261919 -0.582207 0.325802 0.300912 -0.477506 0.248294 0.276205 -0.455807 0.302732 0.301192 -0.576351 0.320056 0.280065 -0.495863 0.250279 0.280501 0.506964 -0.080456 -0.669431 -0.701328 0.042815 0.071168 0.079497 -0.568553 0.362661 0.288181 -0.503954 0.272839 0.276326 -0.544740 0.283561 0.282962 -0.513457 0.236276 0.277482 -0.517111 0.249356 0.250919 -0.586921 0.270314 0.295367 -0.599350 0.292011 0.342917 -0.614114 0.261804 0.285196 -0.562313 0.266973 0.280710 -0.600760 0.269505 0.295310 -0.642096 0.279434 0.231373 -0.555175 0.285167 0.251212 0 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 Zn C C O O O O H H H H H H H O H H O H H O H H O H H O H H O H H O H H C C O O H H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 0.731199 -0.287322 -0.076537 -0.179962 -0.128262 0.064976 0.144296 0.028459 0.052962 0.067701 -0.122693 -0.055368 -0.079053 -0.090516 0.206387 -0.091529 -0.114133 0.198920 -0.104829 -0.054684 0.044360 0.057043 -0.022249 0.210968 -0.061721 -0.123559 0.334837 -0.028879 0.027107 0.040284 0.064341 -0.000665 0.122006 -0.052646 -0.018813 -0.188861 -0.064283 -0.183538 -0.224197 0.053145 0.053688 0.046444 0.150005 0.105033 -0.036157 0.139149 -0.008142 -0.009209 0.058373 0.000805 0.004750 0.075997 -0.051660 -0.049089 0.055459 -0.039822 -0.062706 0.018928 -0.006473 -0.081578 0.038367 -0.054359 0.117260 -0.066205 -0.020770 -0.036020 -0.007761 -0.010911 -0.015260 -0.048904 -0.070814 0.035976 -0.080802 -0.123428 -0.061126 -0.011821 -0.016251 -0.025659 0 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 Zn C C O O O O H H H H H H H O H H O H H O H H O H H O H H O H H O H H C C O O H H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 28.9260 5.5243 6.0955 8.6010 8.6588 8.6384 8.5163 0.9492 0.9334 0.9344 0.6816 0.6936 0.6685 0.7028 8.5179 0.7067 0.7095 8.4551 0.7757 0.7381 8.5822 0.6742 0.6991 8.4775 0.7517 0.7238 8.4558 0.6973 0.6988 8.5764 0.6799 0.7199 8.4959 0.7497 0.7195 5.4930 6.0805 8.6694 8.7013 0.9572 0.9288 0.9205 8.5686 0.6373 0.7118 8.5040 0.7272 0.7237 8.5447 0.7164 0.7170 8.5135 0.7637 0.7225 8.5171 0.7506 0.7491 8.5869 0.7297 0.7046 8.5993 0.7080 0.6571 8.6141 0.7382 0.7148 8.5623 0.7330 0.7193 8.6008 0.7305 0.7047 8.6421 0.7206 0.7686 8.5552 0.7148 0.7488 30.0000 6.0000 6.0000 8.0000 8.0000 8.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 6.0000 6.0000 8.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0740 0.4757 -0.0955 -0.6010 -0.6588 -0.6384 -0.5163 0.0508 0.0666 0.0656 0.3184 0.3064 0.3315 0.2972 -0.5179 0.2933 0.2905 -0.4551 0.2243 0.2619 -0.5822 0.3258 0.3009 -0.4775 0.2483 0.2762 -0.4558 0.3027 0.3012 -0.5764 0.3201 0.2801 -0.4959 0.2503 0.2805 0.5070 -0.0805 -0.6694 -0.7013 0.0428 0.0712 0.0795 -0.5686 0.3627 0.2882 -0.5040 0.2728 0.2763 -0.5447 0.2836 0.2830 -0.5135 0.2363 0.2775 -0.5171 0.2494 0.2509 -0.5869 0.2703 0.2954 -0.5993 0.2920 0.3429 -0.6141 0.2618 0.2852 -0.5623 0.2670 0.2807 -0.6008 0.2695 0.2953 -0.6421 0.2794 0.2314 -0.5552 0.2852 0.2512 1.6659 4.0234 3.9301 1.8238 1.8483 1.9243 2.0850 1.0305 1.0200 1.0216 1.0083 1.0261 0.9737 1.0207 2.0006 1.0219 1.0346 2.0429 1.0611 1.0088 1.9578 0.9443 0.9532 2.0112 1.0075 1.0513 2.1171 1.0265 0.9747 1.9356 0.9484 1.0166 2.0326 1.0146 1.0259 3.9337 3.9268 1.7564 1.7247 1.0325 1.0213 1.0118 1.9699 0.9169 0.9944 2.0243 0.9915 0.9867 1.9691 0.9808 0.9956 1.9923 1.0184 1.0178 1.9910 1.0064 1.0658 1.9249 0.9985 1.0056 1.9254 0.9955 0.9215 1.8657 0.9948 1.0195 1.9287 0.9921 0.9960 1.8887 1.0248 0.9642 1.8112 1.0557 1.0227 1.9483 1.0037 1.0082 1.6659 4.0234 3.9301 1.8238 1.8483 1.9243 2.0850 1.0305 1.0200 1.0216 1.0083 1.0261 0.9737 1.0207 2.0006 1.0219 1.0346 2.0429 1.0611 1.0088 1.9578 0.9443 0.9532 2.0112 1.0075 1.0513 2.1171 1.0265 0.9747 1.9356 0.9484 1.0166 2.0326 1.0146 1.0259 3.9337 3.9268 1.7564 1.7247 1.0325 1.0213 1.0118 1.9699 0.9169 0.9944 2.0243 0.9915 0.9867 1.9691 0.9808 0.9956 1.9923 1.0184 1.0178 1.9910 1.0064 1.0658 1.9249 0.9985 1.0056 1.9254 0.9955 0.9215 1.8657 0.9948 1.0195 1.9287 0.9921 0.9960 1.8887 1.0248 0.9642 1.8112 1.0557 1.0227 1.9483 1.0037 1.0082 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.4340 0.4026 0.3906 0.3217 0.9667 1.6606 1.3362 0.9840 1.0038 0.9623 0.7081 0.8319 0.8348 0.8824 0.2788 0.1658 0.1185 0.1035 0.9004 0.8183 0.1773 0.9693 0.9603 0.1170 0.9220 0.9277 0.9707 0.8747 0.2069 0.1478 0.8238 0.9439 0.1647 0.9226 0.9172 0.9802 0.9065 0.9734 1.4789 1.4402 1.0041 0.9700 0.9857 0.8738 0.9257 0.9700 0.9658 0.9586 0.9240 0.9988 0.9323 0.9896 0.9283 0.9675 0.8894 0.9162 0.8979 0.9784 0.8833 0.9754 0.9402 0.9373 0.9489 0.8216 1.0024 0.9341 0.9865 0 4 0 5 0 6 0 14 1 2 1 3 1 4 2 7 2 8 2 9 5 10 5 11 6 12 6 13 10 26 11 32 12 42 13 29 14 15 14 16 16 37 17 18 17 19 17 65 20 21 20 22 23 24 23 25 23 73 25 26 26 27 26 28 27 38 29 30 29 31 32 33 32 34 35 36 35 37 35 38 36 39 36 40 36 41 42 43 42 44 45 46 45 47 48 49 48 50 51 52 51 53 54 55 54 56 57 58 57 59 60 61 60 62 63 64 63 65 66 67 66 68 69 70 69 71 72 73 72 74 75 76 75 77 -3840.172768438444 5.672571193 -5.276420662 0.396150531 -3.373319751 1.973219840 -1.400099910 -5.269850547 3.016118550 -2.253731997 SCF 2.682633578 6.818712664 0 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 Zn C C O O O O H H H H H H H O H H O H H O H H O H H O H H O H H O H H C C O O H H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 2538.518 223.128 215.811 369.326 407.949 430.833 364.342 13.305 -1.086 11.605 58.348 54.868 30.667 17.565 388.374 33.053 33.224 390.240 41.509 34.943 418.233 59.130 60.523 401.352 57.449 51.228 429.858 55.850 69.610 369.625 7.272 10.157 395.974 52.659 47.301 260.080 249.689 424.333 446.459 29.188 27.449 7.798 398.633 33.342 47.842 350.300 11.290 1.114 404.924 29.467 37.109 390.861 26.853 45.190 345.459 5.203 -6.746 399.973 34.056 41.578 398.066 49.672 43.503 371.078 17.309 15.627 380.788 27.174 31.737 376.516 21.947 15.555 400.476 49.466 36.805 401.348 33.632 55.439 -818.637 -233.499 -64.642 -440.958 -335.545 -159.236 -72.975 15.969 29.228 16.264 -42.471 -34.118 -10.005 5.442 -102.450 -8.665 -12.219 -97.834 -12.890 -7.478 -131.982 -32.941 -33.514 -135.825 -28.928 -30.512 -177.889 -35.973 -42.627 -96.689 18.973 15.927 -109.065 -23.482 -22.606 -289.623 -91.290 -472.723 -504.695 -0.793 1.441 21.063 -140.348 -9.395 -21.974 -33.643 17.658 27.818 -111.836 -1.224 -10.355 -72.659 3.401 -19.032 -34.286 24.381 32.466 -102.671 -5.584 -18.222 -135.692 -24.822 -18.745 -65.689 11.748 7.085 -67.879 1.711 -4.569 -71.573 3.542 11.934 -97.821 -31.374 -6.452 -87.354 -6.934 -25.678 1719.881 -10.371 151.169 -71.633 72.405 271.597 291.367 29.274 28.141 27.869 15.877 20.750 20.662 23.007 285.925 24.388 21.005 292.406 28.619 27.466 286.252 26.189 27.009 265.527 28.520 20.715 251.969 19.877 26.982 272.937 26.244 26.084 286.910 29.177 24.695 -29.543 158.399 -48.390 -58.235 28.395 28.889 28.861 258.286 23.948 25.868 316.656 28.948 28.932 293.088 28.243 26.754 318.203 30.253 26.158 311.173 29.584 25.721 297.302 28.471 23.355 262.373 24.850 24.758 305.388 29.057 22.711 312.909 28.886 27.168 304.943 25.488 27.489 302.655 18.092 30.353 313.994 26.698 29.761