ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep08-2020 02:20:45 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.33 0.02 0.38 1 2 3 1 1.000 0.000 0.000 0.000 -6.493 2.471 41.409 11.031 S S S P S S P S 1 2 1 3 1.00 0.00 0.00 0.00 -6.4931 2.4706 11.0309 41.4090 1 H -0.0000 1.0000 0.0000 0.0000 0.0000 Sep08-2020 02:20:45 Nodes: 1 Procs: 1 Sep08-2020 02:20:45 Nodes: 1 Procs: 1 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep08-2020 02:20:45 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.66 0.02 0.71 1 2 3 4 5 1 2 3 4 1 2 3 2.000 2.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 3.000 0.000 0.000 -70.348 -4.706 1.094 14.838 117.594 -43.980 -0.956 23.495 177.742 -5.162 7.884 88.247 S S S S S P P P P D D D S P D S P S D S P D S P 1 1 1 2 2 3 2 4 3 3 5 4 2.00 6.00 3.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -70.3477 -43.9800 -5.1622 -4.7064 -0.9562 1.0935 7.8841 14.8384 23.4949 88.2471 117.5944 177.7416 1 V -0.0000 4.0000 6.0000 3.0000 0.0000 Sep08-2020 02:20:45 Nodes: 1 Procs: 1 Sep08-2020 02:20:45 Nodes: 1 Procs: 1 0 Sep08-2020 02:20:45 Nodes: 1 Procs: 1 Sep08-2020 02:20:46 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep08-2020 02:20:47 Hydrogen (TZP) kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.43 0.02 0.48 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Sep08-2020 02:20:45 Nodes: 1 Procs: 1 Sep08-2020 02:20:45 Nodes: 1 Procs: 1 0 Sep08-2020 02:20:45 Nodes: 1 Procs: 1 Sep08-2020 02:20:46 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Sep08-2020 02:20:47 Nodes: 1 Procs: 1 Sep08-2020 02:20:47 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep08-2020 02:20:48 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 411.7581999999998 AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;17;1;3;4;2/rA:18nVVVVO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.7915,5.2179,3.026;-.8134,2.3247,7.5578;-.9869,2.638,3.8345;1.0433,5.2961,6.2439;-.463,1.037,3.3904;.3093,6.6359,7.0808;-.2755,3.678,2.3843;.107,3.8783,7.5295;.1017,4.1348,4.7971;2.2424,4.9715,2.089;-2.2212,2.5073,8.5512;-.0861,6.5387,2.3002;.1971,.8885,8.3084;-1.3132,2.0283,5.8473;1.5735,6.1318,4.5979;-2.6958,2.7343,3.5143;2.5926,5.006,6.9868;1.0276,.673,7.8289;/R:/0/N:13,11,5,16,6,17,10,12,14,8,7,15,9,2,3,4,1/E:(3,4,5,6)(7,8)(9,10)(11,12)(15,16)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.3 PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.V ADF 2019 Sep08-2020 02:20:46 1 1 Vanadium TZP 2p t21.O ADF 2019 Sep08-2020 02:20:47 1 1 Oxygen TZP 1s t21.H ADF 2019 Sep08-2020 02:20:45 1 1 Hydrogen TZP 1 1 -5.73824692 0.08022232 0.00100000 F 0.03804503 0.00066667 F 0.08022232 0.03804503 0.13500098 0.01000000 F 0.04611228 0.00666667 F Cartesian 411.7581999999998 AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;17;1;3;4;2/rA:18nVVVVO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.795,5.1897,3.0541;-.8194,2.3742,7.5128;-.983,2.6481,3.8685;1.0212,5.2712,6.2454;-.4528,1.0962,3.4564;.2889,6.5743,7.0351;-.2646,3.6626,2.4389;.0754,3.8683,7.5131;.0957,4.1284,4.8112;2.2144,4.9221,2.1655;-2.1607,2.494,8.5139;-.0585,6.4716,2.3479;.218,.959,8.2053;-1.311,2.0619,5.8706;1.5565,6.0822,4.6197;-2.6398,2.768,3.5578;2.5236,4.9635,6.9583;1.0321,.7849,7.6939;/R:/0/N:13,11,5,16,6,17,10,12,14,8,7,15,9,2,3,4,1/E:(3,4,5,6)(7,8)(9,10)(11,12)(15,16)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.3 2 2 -5.77370361 0.03342063 0.00100000 F 0.01458829 0.00066667 F 0.03342063 0.01458829 0.12757374 0.01000000 F 0.03835161 0.00666667 F Cartesian 411.7581999999998 AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;17;1;3;4;2/rA:18nVVVVO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.7995,5.1598,3.083;-.8233,2.4087,7.4818;-.9768,2.6673,3.8976;.997,5.2506,6.2371;-.4415,1.1359,3.515;.2584,6.5366,6.9974;-.2508,3.6507,2.4843;.0448,3.8663,7.4974;.0889,4.1245,4.8234;2.2078,4.8696,2.2275;-2.1279,2.4767,8.5076;-.0364,6.4233,2.3788;.2502,1.0083,8.1151;-1.3139,2.0948,5.8872;1.5441,6.0387,4.634;-2.6086,2.8064,3.592;2.4714,4.9238,6.9427;1.048,.8782,7.5663;/R:/0/N:13,11,5,16,6,17,10,12,14,8,7,15,9,2,3,4,1/E:(3,4,5,6)(7,8)(9,10)(11,12)(15,16)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.3 3 3 -5.77973755 0.05440280 0.00100000 F 0.01605772 0.00066667 F 0.05440280 0.01605772 0.05086228 0.01000000 F 0.01473476 0.00666667 F Cartesian 411.7581999999998 AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;17;1;3;4;2/rA:18nVVVVO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.8035,5.1441,3.0966;-.826,2.4107,7.4822;-.9743,2.682,3.9056;.9851,5.246,6.2273;-.4407,1.1419,3.5328;.2396,6.5386,6.9816;-.2427,3.6472,2.4961;.0316,3.8755,7.4956;.0843,4.1241,4.8283;2.2185,4.8426,2.2473;-2.1268,2.4562,8.5298;-.0262,6.412,2.3818;.2751,1.0153,8.0836;-1.3249,2.1065,5.8878;1.5439,6.0244,4.6352;-2.6102,2.8296,3.5966;2.4583,4.9127,6.9446;1.0628,.9107,7.5154;/R:/0/N:13,11,5,16,6,17,10,12,14,8,7,15,9,2,3,4,1/E:(3,4,5,6)(7,8)(9,10)(11,12)(15,16)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.3 4 4 -5.78193774 0.04235876 0.00100000 F 0.01170331 0.00066667 F 0.04235876 0.01170331 0.14824349 0.01000000 F 0.04486328 0.00666667 F Cartesian 411.7581999999998 AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;17;1;3;4;2/rA:18nVVVVO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.8158,5.0931,3.1419;-.8291,2.412,7.4843;-.9689,2.7268,3.9281;.9485,5.2343,6.1985;-.4515,1.1626,3.5834;.1856,6.5451,6.9282;-.2201,3.6343,2.5241;-.0148,3.906,7.4936;.0682,4.1212,4.8462;2.2473,4.7594,2.3125;-2.1024,2.3872,8.5867;.0109,6.3709,2.3934;.3521,1.0366,7.9893;-1.3663,2.1439,5.8917;1.5487,5.987,4.6393;-2.611,2.9027,3.6055;2.4123,4.8898,6.9546;1.106,1.0072,7.3672;/R:/0/N:13,11,5,16,6,17,10,12,14,8,7,15,9,2,3,4,1/E:(3,4,5,6)(7,8)(9,10)(11,12)(15,16)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.3 5 5 -5.78428784 0.01065497 0.00100000 F 0.00329807 0.00066667 F 0.01065497 0.00329807 0.01836809 0.01000000 F 0.00833953 0.00666667 F Cartesian 411.7581999999998 AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;17;1;3;4;2/rA:18nVVVVO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.8197,5.0848,3.1475;-.8271,2.4075,7.4853;-.9747,2.7291,3.9256;.9453,5.2388,6.1993;-.4684,1.1611,3.583;.182,6.5531,6.9211;-.2198,3.6286,2.5134;-.0283,3.914,7.5013;.0639,4.1201,4.8499;2.2523,4.7475,2.3214;-2.0881,2.3689,8.5936;.0226,6.3638,2.3932;.3676,1.038,7.9799;-1.3844,2.1468,5.8943;1.5597,5.9923,4.6403;-2.6147,2.9129,3.5991;2.4043,4.8973,6.9654;1.1191,1.0158,7.3548;/R:/0/N:13,11,5,16,6,17,10,12,14,8,7,15,9,2,3,4,1/E:(3,4,5,6)(7,8)(9,10)(11,12)(15,16)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.3 6 6 -5.78477621 0.00601850 0.00100000 F 0.00229298 0.00066667 F 0.00601850 0.00229298 0.09889945 0.01000000 F 0.03450168 0.00666667 F Cartesian 411.7581999999998 AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;17;1;3;4;2/rA:18nVVVVO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.8356,5.0501,3.1712;-.826,2.4065,7.483;-.9882,2.7436,3.9302;.927,5.2446,6.1977;-.5114,1.1641,3.6096;.1574,6.5677,6.8907;-.2099,3.6065,2.5068;-.0806,3.9403,7.5175;.0509,4.1185,4.8609;2.273,4.6894,2.3667;-2.0404,2.2983,8.6288;.0652,6.3305,2.3965;.4288,1.0636,7.9053;-1.4394,2.1704,5.9082;1.5845,5.9842,4.6491;-2.62,2.9552,3.5921;2.3648,4.9015,6.998;1.1598,1.0851,7.2559;/R:/0/N:13,11,5,16,6,17,10,12,14,8,7,15,9,2,3,4,1/E:(3,4,5,6)(7,8)(9,10)(11,12)(15,16)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.3 7 7 -5.78507127 0.00687144 0.00100000 F 0.00222893 0.00066667 F 0.00687144 0.00222893 0.09206190 0.01000000 F 0.02934256 0.00666667 F Cartesian 411.7581999999998 AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;17;1;3;4;2/rA:18nVVVVO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.8516,5.0261,3.1835;-.8285,2.4094,7.4818;-1.0019,2.7495,3.9336;.915,5.2508,6.2027;-.5443,1.1607,3.6361;.1412,6.5811,6.8745;-.2012,3.5866,2.5086;-.1244,3.9616,7.5326;.0435,4.12,4.8649;2.293,4.6434,2.3987;-2.0031,2.2372,8.6627;.1011,6.3073,2.3929;.4764,1.0932,7.8323;-1.4835,2.1893,5.9219;1.6021,5.9717,4.66;-2.6287,2.9793,3.5875;2.3348,4.9024,7.0301;1.1878,1.1508,7.1638;/R:/0/N:13,11,5,16,6,17,10,12,14,8,7,15,9,2,3,4,1/E:(3,4,5,6)(7,8)(9,10)(11,12)(15,16)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.3 8 8 -5.78520226 0.00539269 0.00100000 F 0.00190790 0.00066667 F 0.00539269 0.00190790 0.17311023 0.01000000 F 0.05262110 0.00666667 F Cartesian 411.7581999999998 AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;17;1;3;4;2/rA:18nVVVVO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.8806,4.9864,3.2022;-.832,2.4156,7.4781;-1.0273,2.754,3.9413;.8954,5.2617,6.2176;-.599,1.1502,3.6874;.1189,6.6069,6.8556;-.1857,3.5493,2.5234;-.2005,3.997,7.5592;.033,4.1224,4.8706;2.3296,4.5649,2.4542;-1.9294,2.133,8.7165;.1639,6.268,2.383;.5539,1.1558,7.6931;-1.5585,2.2245,5.9478;1.6256,5.9432,4.6842;-2.6462,3.0092,3.576;2.2857,4.901,7.0874;1.223,1.277,6.9907;/R:/0/N:13,11,5,16,6,17,10,12,14,8,7,15,9,2,3,4,1/E:(3,4,5,6)(7,8)(9,10)(11,12)(15,16)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.3 9 9 -5.78520185 0.00323640 0.00100000 F 0.00095930 0.00066667 F 0.00323640 0.00095930 0.08338414 0.01000000 F 0.02561577 0.00666667 F Cartesian 411.7581999999998 AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;17;1;3;4;2/rA:18nVVVVO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.8932,4.9662,3.2134;-.832,2.42,7.4729;-1.039,2.7542,3.9469;.8861,5.2649,6.2262;-.6238,1.1442,3.7101;.1117,6.6185,6.8496;-.1794,3.5314,2.5344;-.236,4.0144,7.5715;.028,4.1208,4.8763;2.3448,4.5271,2.4811;-1.8897,2.0861,8.7334;.1932,6.2483,2.381;.5889,1.1919,7.6241;-1.5951,2.2409,5.9591;1.6348,5.9265,4.6973;-2.6537,3.0202,3.5694;2.2633,4.8977,7.1144;1.2355,1.3468,6.9073;/R:/0/N:13,11,5,16,6,17,10,12,14,8,7,15,9,2,3,4,1/E:(3,4,5,6)(7,8)(9,10)(11,12)(15,16)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.3 10 10 -5.78511272 0.00263383 0.00100000 F 0.00103353 0.00066667 F 0.00263383 0.00103353 0.06670324 0.01000000 F 0.02055504 0.00666667 F Cartesian 411.7581999999998 AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;17;1;3;4;2/rA:18nVVVVO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.9018,4.9504,3.2228;-.8341,2.426,7.4673;-1.0478,2.7503,3.9522;.8808,5.2649,6.2358;-.6392,1.137,3.7252;.1133,6.6272,6.8499;-.1758,3.5183,2.5465;-.2622,4.0295,7.583;.0252,4.1155,4.8835;2.3546,4.5002,2.4995;-1.8591,2.0524,8.7419;.2139,6.2337,2.382;.6137,1.2267,7.5678;-1.6253,2.2509,5.9658;1.6397,5.9103,4.7086;-2.6587,3.022,3.5617;2.2498,4.8914,7.1341;1.2404,1.4135,6.8407;/R:/0/N:13,11,5,16,6,17,10,12,14,8,7,15,9,2,3,4,1/E:(3,4,5,6)(7,8)(9,10)(11,12)(15,16)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.3 11 11 -5.78506594 0.00358037 0.00100000 F 0.00118502 0.00066667 F 0.00358037 0.00118502 0.06581698 0.01000000 F 0.01783848 0.00666667 F Cartesian 411.7581999999998 AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;17;1;3;4;2/rA:18nVVVVO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.9072,4.9365,3.233;-.8359,2.4335,7.4593;-1.0541,2.7441,3.9589;.8767,5.2616,6.2459;-.6465,1.1297,3.7364;.1218,6.6344,6.8529;-.1749,3.5103,2.5585;-.2837,4.0449,7.5926;.0227,4.1059,4.8947;2.3601,4.4797,2.5132;-1.8337,2.029,8.7421;.2288,6.2219,2.387;.6323,1.2594,7.5198;-1.6521,2.2583,5.9683;1.6421,5.8943,4.7181;-2.6614,3.0166,3.5539;2.2413,4.8808,7.148;1.2404,1.4793,6.7857;/R:/0/N:13,11,5,16,6,17,10,12,14,8,7,15,9,2,3,4,1/E:(3,4,5,6)(7,8)(9,10)(11,12)(15,16)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.3 12 12 -5.78501398 0.00428823 0.00100000 F 0.00126823 0.00066667 F 0.00428823 0.00126823 0.04032080 0.01000000 F 0.00963665 0.00666667 F Cartesian 411.7581999999998 AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;17;1;3;4;2/rA:18nVVVVO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.9085,4.93,3.2388;-.8369,2.4401,7.4516;-1.0572,2.7379,3.9644;.8752,5.2561,6.2535;-.6443,1.1252,3.741;.1334,6.6372,6.858;-.1769,3.5102,2.5656;-.294,4.0553,7.5962;.0216,4.0962,4.9049;2.3605,4.4727,2.5169;-1.824,2.0238,8.7359;.2329,6.2175,2.3929;.6401,1.278,7.4974;-1.6656,2.2604,5.9656;1.6415,5.8846,4.7223;-2.6626,3.007,3.5488;2.2397,4.8685,7.1522;1.2393,1.5197,6.7624;/R:/0/N:13,11,5,16,6,17,10,12,14,8,7,15,9,2,3,4,1/E:(3,4,5,6)(7,8)(9,10)(11,12)(15,16)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.3 13 13 -5.78498295 0.00341475 0.00100000 F 0.00107242 0.00066667 F 0.00341475 0.00107242 0.12622506 0.01000000 F 0.03733674 0.00666667 F Cartesian 411.7581999999998 AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;17;1;3;4;2/rA:18nVVVVO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.9232,4.9005,3.2585;-.8364,2.4516,7.4363;-1.0732,2.7321,3.9793;.862,5.2493,6.2714;-.6644,1.1166,3.7745;.1395,6.6482,6.8586;-.1732,3.4921,2.5844;-.3476,4.0834,7.6042;.0147,4.082,4.9238;2.3766,4.424,2.551;-1.759,1.9652,8.7421;.2686,6.1909,2.3996;.6814,1.3454,7.3951;-1.7145,2.2867,5.9749;1.6511,5.8559,4.7415;-2.6713,3.005,3.5385;2.212,4.8454,7.1837;1.2417,1.6459,6.6506;/R:/0/N:13,11,5,16,6,17,10,12,14,8,7,15,9,2,3,4,1/E:(3,4,5,6)(7,8)(9,10)(11,12)(15,16)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.3 14 14 -5.78462597 0.00458307 0.00100000 F 0.00111171 0.00066667 F 0.00458307 0.00111171 0.03157702 0.01000000 F 0.00912745 0.00666667 F Cartesian 411.7581999999998 AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;17;1;3;4;2/rA:18nVVVVO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.9269,4.8938,3.2628;-.8359,2.4564,7.4302;-1.0778,2.7298,3.9843;.8586,5.2459,6.2771;-.667,1.1146,3.7839;.1425,6.6495,6.8609;-.1735,3.4889,2.5891;-.3607,4.0913,7.6056;.0135,4.0771,4.9293;2.3802,4.4132,2.5582;-1.7439,1.9548,8.741;.2765,6.1852,2.402;.6905,1.3636,7.3698;-1.7261,2.2924,5.9759;1.6529,5.8489,4.7464;-2.6743,3.0011,3.5362;2.2056,4.8362,7.1909;1.2427,1.6775,6.6245;/R:/0/N:13,11,5,16,6,17,10,12,14,8,7,15,9,2,3,4,1/E:(3,4,5,6)(7,8)(9,10)(11,12)(15,16)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.3 15 15 -5.78455268 0.00312004 0.00100000 F 0.00075767 0.00066667 F 0.00312004 0.00075767 0.00696749 0.01000000 T 0.00269485 0.00666667 T Cartesian 411.7581999999998 AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;17;1;3;4;2/rA:18nVVVVO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.927,4.8946,3.2619;-.8358,2.4602,7.4264;-1.079,2.7285,3.9866;.8585,5.2423,6.279;-.6627,1.1152,3.7839;.1453,6.6474,6.8633;-.1764,3.4918,2.5892;-.3605,4.0942,7.6056;.0152,4.0741,4.9306;2.3793,4.4155,2.5547;-1.7484,1.9618,8.7364;.2746,6.1871,2.4039;.6897,1.3666,7.371;-1.7252,2.2888,5.9731;1.6525,5.8486,4.7467;-2.676,2.9956,3.5373;2.2065,4.8297,7.1902;1.2464,1.6783,6.6283;/R:/0/N:13,11,5,16,6,17,10,12,14,8,7,15,9,2,3,4,1/E:(3,4,5,6)(7,8)(9,10)(11,12)(15,16)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.3 16 16 CONVERGED -5.78455800 0.00086295 0.00100000 T 0.00027090 0.00066667 T 0.00086295 0.00027090 0.00666235 0.01000000 T 0.00254462 0.00666667 T NOSYM -5 V V V V O O O O O O O O O O O O O H 50.94396300 50.94396300 50.94396300 50.94396300 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.000000 298.150000 4845.1397 7032.7221 9964.5373 1 NOSYM 298.15 43.944 34.184 59.103 137.231 0.889 0.889 41.644 43.421 2.981 2.981 58.963 64.925 1567.59 354.41 2010.90 1.390176 -62.608 -52.406 -47.865 -33.453 24.571 64.750 101.653 113.836 164.089 166.243 188.494 191.479 206.547 210.476 229.478 231.933 234.606 241.353 242.530 255.309 267.017 312.108 323.311 332.701 340.707 348.379 352.003 358.018 378.089 390.728 444.648 535.776 557.835 563.730 601.694 663.887 677.372 743.539 821.224 833.571 845.155 849.312 857.056 858.146 861.231 887.437 908.008 3645.031 V V V V O O O O O O O O O O O O O H 0.006 0.010 0.008 0.008 0.015 0.011 -0.030 -0.031 0.015 0.003 -0.005 -0.046 -0.104 -0.031 -0.112 0.062 -0.017 0.063 0.037 -0.012 0.049 -0.119 0.028 0.041 0.001 0.029 0.015 0.020 0.019 0.032 -0.048 -0.069 -0.059 -0.003 -0.014 -0.022 0.124 0.171 0.131 0.094 -0.044 -0.057 -0.007 0.071 -0.003 -0.007 0.054 -0.003 -0.032 -0.186 -0.070 0.416 0.594 0.527 0.000 0.002 0.000 -0.015 -0.014 -0.014 0.025 -0.013 0.026 -0.003 0.035 -0.004 -0.206 -0.088 0.144 0.025 -0.054 0.247 0.307 -0.275 0.067 0.157 -0.075 0.057 0.011 0.018 0.015 0.130 0.178 0.147 0.001 0.005 0.005 -0.168 -0.203 -0.181 -0.118 -0.151 -0.140 -0.104 0.160 0.017 -0.284 0.289 -0.051 0.101 0.200 -0.113 0.134 -0.024 -0.234 -0.140 -0.186 -0.171 -0.008 0.013 -0.011 0.021 -0.035 0.015 -0.027 0.038 -0.009 -0.035 0.034 -0.003 0.212 0.102 -0.022 0.035 -0.024 0.224 -0.258 0.222 -0.050 0.058 -0.043 -0.004 -0.071 0.072 -0.025 0.039 -0.353 0.347 0.005 -0.001 0.019 0.384 0.004 -0.331 -0.003 -0.071 0.027 0.032 -0.028 0.013 -0.251 0.233 -0.034 -0.092 -0.204 0.065 0.067 -0.062 -0.201 -0.025 -0.130 -0.014 0.081 -0.092 0.035 0.104 -0.043 -0.037 -0.089 0.046 0.007 -0.079 0.061 0.011 -0.381 -0.009 -0.165 -0.320 0.011 -0.166 -0.009 -0.016 0.025 0.009 -0.022 0.022 0.130 -0.129 0.037 0.100 -0.203 0.157 0.204 -0.159 -0.014 0.198 -0.102 -0.075 0.168 0.053 -0.166 0.029 -0.039 0.004 -0.025 0.013 0.024 -0.069 0.358 0.126 -0.093 0.326 0.154 0.117 0.139 -0.169 0.003 -0.040 0.045 -0.002 0.084 -0.096 -0.032 -0.028 0.033 -0.010 -0.004 0.043 0.085 -0.012 0.167 0.123 0.056 0.062 -0.007 -0.030 0.048 -0.141 0.115 0.033 -0.041 0.002 0.043 -0.001 -0.064 0.055 0.228 -0.151 -0.030 0.025 -0.035 0.036 0.098 0.257 -0.428 -0.196 0.141 0.006 0.015 -0.045 0.042 -0.014 -0.163 -0.116 -0.042 -0.136 0.028 -0.035 0.454 -0.448 -0.035 -0.047 -0.033 0.006 0.020 -0.005 0.090 0.058 -0.114 -0.072 -0.040 0.146 -0.029 0.009 -0.051 0.218 0.097 0.164 0.036 -0.075 -0.183 -0.165 0.153 -0.267 -0.061 -0.104 -0.080 0.019 0.025 0.030 0.136 0.152 0.135 -0.039 -0.047 -0.031 0.081 0.123 0.063 0.002 -0.306 0.095 -0.180 -0.102 0.031 0.042 0.206 0.131 -0.007 -0.080 0.009 -0.285 -0.344 -0.408 -0.063 -0.030 0.096 -0.021 0.118 -0.113 -0.008 -0.136 -0.029 0.109 0.011 0.075 -0.025 -0.113 -0.241 0.024 -0.048 0.135 -0.204 0.107 0.002 0.039 0.096 -0.071 0.505 -0.422 0.056 -0.070 -0.016 0.077 -0.126 0.215 -0.163 -0.151 -0.023 0.151 -0.068 0.068 -0.011 0.017 0.054 -0.136 -0.151 0.174 0.032 -0.040 -0.136 0.060 0.194 0.160 0.016 -0.054 0.053 -0.010 0.073 0.053 -0.121 -0.136 -0.014 0.125 0.107 0.071 0.070 -0.029 -0.105 -0.092 0.134 0.087 0.069 -0.149 -0.177 -0.071 -0.062 0.150 -0.030 -0.174 -0.005 0.123 0.347 -0.338 0.077 0.050 0.135 -0.193 0.005 -0.169 0.183 0.068 0.053 -0.114 -0.039 0.132 -0.116 -0.163 0.005 0.144 -0.107 0.087 -0.087 0.079 0.118 0.205 -0.025 -0.116 -0.119 -0.205 0.301 -0.172 -0.021 -0.026 -0.025 -0.065 -0.083 -0.078 0.045 -0.016 0.203 0.083 0.183 -0.049 0.082 0.006 0.022 0.226 0.236 0.011 -0.011 -0.010 0.130 -0.239 -0.005 -0.151 0.047 0.091 0.069 -0.040 -0.052 -0.047 -0.156 -0.212 -0.191 -0.051 -0.067 -0.064 -0.105 -0.135 -0.125 0.033 -0.261 -0.095 0.083 0.084 -0.053 0.041 0.104 0.304 -0.031 0.059 0.046 -0.256 -0.347 -0.327 0.044 0.055 0.048 0.029 0.038 0.033 -0.024 -0.063 0.002 -0.030 -0.003 -0.060 -0.071 -0.061 -0.123 -0.014 0.009 -0.053 0.017 0.019 0.082 -0.087 0.066 0.000 0.012 0.020 0.018 0.031 0.041 0.031 0.091 0.102 0.099 0.030 0.036 0.030 -0.072 -0.095 -0.077 0.078 -0.061 0.002 0.051 0.064 -0.002 -0.019 -0.057 0.007 -0.079 -0.132 -0.052 -0.424 -0.591 -0.550 -0.065 -0.037 0.103 -0.172 -0.059 0.197 0.048 0.001 -0.209 0.151 0.129 -0.102 -0.023 -0.005 -0.235 0.139 0.097 -0.068 -0.001 -0.033 -0.147 -0.021 -0.083 0.105 -0.008 0.061 -0.055 -0.059 -0.135 0.208 0.049 -0.287 0.315 -0.132 -0.042 0.167 -0.051 0.134 -0.099 -0.047 -0.114 0.113 0.115 0.116 -0.020 0.048 -0.024 -0.182 0.130 0.186 -0.058 -0.244 0.351 -0.153 -0.019 -0.027 -0.022 0.051 0.071 0.068 0.041 0.013 -0.065 -0.046 -0.014 0.050 0.009 -0.011 -0.029 0.073 0.059 0.010 -0.020 -0.021 -0.080 -0.046 0.105 0.292 -0.006 -0.021 -0.013 -0.044 -0.059 -0.052 -0.125 -0.212 -0.162 -0.043 -0.054 -0.044 -0.028 -0.033 -0.009 0.239 0.183 -0.030 -0.049 -0.061 -0.005 0.007 0.031 0.053 -0.028 -0.009 0.002 -0.377 -0.531 -0.479 -0.026 -0.108 0.142 0.090 -0.014 -0.064 0.039 0.153 -0.046 -0.046 0.039 -0.155 0.180 0.159 0.270 -0.109 0.002 -0.111 -0.056 -0.005 -0.111 -0.093 0.030 -0.114 0.167 -0.079 -0.052 -0.022 -0.165 0.198 0.077 0.007 -0.065 -0.240 -0.109 0.328 0.027 -0.166 0.162 -0.010 0.139 -0.005 0.045 0.122 0.002 0.008 0.151 0.022 -0.165 -0.286 -0.144 0.170 -0.319 0.207 -0.099 0.022 0.053 -0.025 0.037 0.006 0.131 -0.027 0.028 0.027 -0.094 -0.037 0.079 -0.051 -0.042 -0.199 -0.191 -0.099 0.032 -0.050 -0.021 0.145 -0.036 -0.010 -0.175 0.158 -0.035 -0.090 -0.127 0.192 -0.230 0.227 -0.049 -0.042 0.034 0.020 0.051 0.168 -0.332 0.129 -0.032 -0.045 0.049 -0.039 0.019 0.104 0.175 0.288 0.046 -0.071 -0.027 -0.067 0.463 -0.297 -0.014 0.029 0.016 -0.005 0.004 -0.011 -0.073 0.058 0.009 0.099 -0.084 -0.006 0.036 0.081 0.103 -0.052 -0.144 -0.094 0.017 -0.009 0.042 -0.121 0.040 -0.028 -0.007 0.022 0.013 0.044 0.067 0.117 -0.022 -0.043 -0.043 -0.087 -0.100 -0.129 0.076 0.114 0.097 0.061 -0.093 -0.038 0.018 0.031 -0.009 -0.071 -0.025 -0.092 0.108 0.072 0.072 -0.407 -0.551 -0.543 0.061 0.068 0.067 -0.023 -0.028 -0.025 -0.019 -0.049 -0.073 -0.068 -0.054 -0.026 -0.199 -0.150 0.339 0.151 0.150 -0.251 -0.021 -0.051 -0.070 0.036 0.024 -0.063 -0.056 -0.063 -0.062 0.163 0.206 0.181 -0.134 -0.165 -0.154 0.187 0.241 0.233 0.052 0.074 0.052 -0.030 -0.034 0.055 -0.059 -0.058 -0.028 -0.137 -0.128 0.295 0.208 0.156 -0.346 -0.047 -0.036 -0.068 -0.190 0.158 -0.008 0.013 0.036 -0.060 0.119 -0.094 0.013 0.060 -0.064 0.001 -0.128 -0.186 0.109 0.079 0.034 -0.239 0.008 -0.001 0.004 -0.096 0.073 0.005 0.054 -0.069 0.025 -0.221 -0.145 0.221 0.210 -0.136 -0.009 0.129 0.230 -0.211 -0.093 -0.128 0.197 -0.148 0.098 0.016 -0.006 -0.011 -0.005 0.224 0.183 -0.127 -0.031 -0.046 0.161 0.198 -0.229 0.375 -0.051 -0.036 -0.059 0.017 0.007 0.023 -0.024 0.008 -0.011 0.043 -0.004 -0.008 0.040 0.050 -0.114 0.102 0.089 -0.162 -0.036 0.014 -0.103 0.049 -0.013 0.020 0.017 -0.036 -0.066 0.226 0.306 0.291 0.016 0.017 0.031 -0.077 -0.098 -0.136 -0.068 -0.114 -0.085 -0.010 0.103 0.024 -0.006 -0.051 0.033 -0.097 -0.107 0.184 -0.133 -0.106 0.230 0.329 0.412 0.432 0.015 0.068 -0.048 0.008 -0.075 0.069 0.002 -0.029 -0.116 0.078 0.081 -0.011 -0.268 -0.158 0.376 -0.073 -0.116 0.269 -0.058 -0.088 -0.149 -0.080 -0.056 -0.188 0.213 0.088 -0.252 -0.068 -0.047 -0.091 -0.135 0.034 0.055 0.064 0.070 -0.064 0.115 0.044 -0.079 0.126 0.138 0.017 0.123 0.175 0.038 -0.080 -0.139 0.115 -0.200 -0.090 0.310 -0.129 0.009 -0.278 0.140 0.187 0.168 -0.022 -0.036 -0.027 0.042 0.032 -0.119 -0.074 -0.067 0.087 -0.024 -0.007 -0.022 0.105 0.123 -0.200 -0.022 0.023 0.116 0.106 -0.022 -0.059 0.062 0.058 0.067 -0.138 -0.176 -0.156 -0.012 -0.006 -0.008 -0.259 -0.332 -0.313 0.002 -0.007 -0.004 -0.100 0.020 0.067 0.084 0.067 -0.034 -0.082 -0.099 0.179 -0.016 -0.036 -0.004 0.275 0.372 0.360 -0.050 0.025 0.004 0.068 -0.142 0.108 -0.045 0.034 0.050 -0.065 -0.002 0.011 -0.016 0.045 0.110 0.229 0.253 -0.209 -0.011 0.061 0.069 0.049 -0.115 -0.016 0.152 -0.209 0.097 -0.041 -0.019 0.065 -0.325 0.241 -0.008 0.018 0.054 -0.049 0.209 0.028 -0.214 0.137 -0.060 0.047 -0.092 -0.033 -0.018 0.076 0.061 -0.410 -0.087 -0.052 0.005 -0.077 0.262 -0.335 -0.004 -0.004 -0.006 -0.037 -0.053 -0.038 0.011 -0.033 0.023 -0.021 0.021 -0.019 0.026 -0.029 -0.092 0.046 0.052 0.016 -0.026 0.022 0.017 0.128 -0.119 0.015 0.002 0.005 -0.013 0.024 0.021 0.030 0.009 0.012 0.020 -0.014 -0.008 -0.007 0.126 0.171 0.147 -0.110 0.159 -0.031 0.035 -0.019 -0.002 0.021 0.034 0.057 -0.076 -0.042 0.009 -0.436 -0.548 -0.576 0.030 0.023 -0.047 0.013 -0.081 0.103 0.005 -0.008 0.131 -0.064 -0.112 0.053 0.012 0.028 -0.234 0.051 -0.029 -0.021 0.037 0.007 0.083 -0.288 0.062 -0.473 0.060 0.149 -0.214 0.081 -0.149 0.077 -0.002 -0.101 0.106 -0.159 0.057 0.082 -0.015 -0.040 -0.033 0.121 0.503 -0.018 -0.053 -0.076 0.001 0.046 -0.039 -0.028 0.152 0.185 -0.102 0.125 0.123 0.139 -0.011 -0.013 0.028 0.122 -0.087 -0.013 0.068 0.018 -0.057 0.049 0.000 -0.079 -0.075 0.004 -0.156 0.052 -0.106 0.099 0.028 0.000 -0.048 -0.427 0.056 0.201 -0.162 -0.012 0.146 -0.034 0.046 -0.013 -0.181 0.250 -0.115 0.050 -0.038 -0.011 0.249 -0.152 -0.021 -0.377 0.140 0.254 0.056 0.010 -0.033 0.036 -0.102 0.090 0.039 0.181 -0.009 0.290 -0.244 -0.024 0.006 0.007 0.008 0.007 0.011 0.011 0.066 -0.055 0.015 -0.059 0.063 -0.003 -0.141 -0.152 0.152 -0.116 -0.028 0.228 -0.382 0.340 -0.046 -0.041 0.032 -0.031 0.009 0.013 0.007 0.134 0.177 0.155 -0.005 -0.014 -0.006 -0.156 -0.207 -0.189 -0.024 -0.027 -0.025 0.036 -0.044 0.004 0.375 -0.336 0.055 0.173 0.113 -0.164 0.069 0.047 -0.245 0.045 0.064 0.065 -0.052 -0.045 -0.045 0.020 0.020 0.020 0.102 0.126 0.068 0.060 0.105 0.126 -0.338 0.083 -0.163 -0.323 0.086 -0.167 0.078 -0.009 -0.061 0.098 0.056 -0.150 0.072 0.055 0.073 -0.029 -0.016 -0.004 -0.103 -0.123 -0.121 0.014 0.011 -0.017 0.035 0.034 0.036 -0.118 -0.051 0.157 -0.015 -0.051 0.067 0.094 -0.370 -0.049 0.133 -0.340 -0.122 -0.206 -0.276 -0.275 0.121 -0.086 -0.022 0.003 0.006 -0.006 0.086 -0.050 0.032 0.068 -0.069 0.022 -0.174 -0.154 0.078 0.061 -0.011 -0.227 -0.358 0.340 -0.058 0.008 0.007 0.014 -0.247 0.223 -0.016 0.161 0.002 -0.144 -0.007 -0.003 -0.023 -0.109 -0.106 0.214 0.010 0.010 -0.000 -0.033 -0.023 0.023 -0.374 0.332 -0.059 0.189 0.063 -0.107 -0.013 -0.043 0.223 0.007 -0.080 -0.038 0.080 0.116 -0.195 -0.008 0.045 -0.046 0.047 0.083 0.059 -0.066 -0.056 -0.072 -0.230 0.051 0.022 0.153 -0.073 0.178 0.149 0.082 0.020 0.108 -0.016 0.208 0.053 -0.045 0.004 0.184 -0.392 0.278 0.021 0.035 -0.054 -0.425 0.174 0.164 -0.019 0.016 0.006 -0.054 -0.224 0.013 0.024 -0.107 -0.140 0.027 -0.240 0.016 -0.161 0.140 0.094 0.005 -0.034 0.005 -0.030 -0.039 -0.034 -0.108 -0.141 -0.129 0.060 0.071 0.003 0.016 0.027 0.087 -0.166 0.011 0.121 -0.033 0.109 -0.143 0.040 0.039 -0.070 -0.300 -0.157 0.353 0.059 0.075 0.070 -0.018 -0.021 -0.022 0.228 0.298 0.272 -0.010 -0.015 -0.014 0.001 0.004 0.005 0.259 0.107 -0.402 -0.038 -0.034 0.075 0.005 -0.149 0.102 0.162 -0.017 -0.125 0.107 0.151 0.146 -0.089 -0.089 0.174 -0.040 0.048 -0.020 0.147 0.172 0.071 -0.077 -0.116 -0.195 -0.306 0.099 -0.022 0.252 -0.128 0.151 0.032 0.061 -0.028 0.147 -0.037 -0.234 -0.122 -0.123 0.235 -0.159 0.200 -0.081 0.063 -0.085 0.042 0.228 -0.127 -0.056 -0.083 0.054 0.008 0.230 0.082 -0.127 -0.005 0.013 -0.074 0.121 -0.292 -0.006 -0.207 0.230 0.098 -0.069 0.052 0.019 -0.037 -0.034 0.068 0.006 0.017 -0.025 0.014 0.040 0.154 -0.109 -0.118 0.009 -0.045 0.080 -0.097 0.134 0.000 -0.044 -0.140 -0.188 -0.155 0.018 0.004 0.264 0.319 0.275 -0.572 -0.072 0.092 -0.040 0.015 0.055 -0.074 0.101 -0.055 -0.026 -0.007 0.014 -0.004 -0.145 -0.208 0.069 0.141 0.173 0.177 0.092 -0.050 -0.092 -0.016 0.117 -0.065 0.098 -0.121 0.022 -0.040 -0.053 -0.052 0.023 0.030 0.027 -0.039 -0.043 0.002 -0.009 -0.018 -0.052 -0.032 -0.015 0.078 0.042 0.056 -0.048 0.408 0.463 -0.003 0.020 -0.028 -0.030 -0.187 -0.240 -0.205 -0.068 -0.089 -0.079 -0.012 -0.015 -0.013 -0.061 -0.076 -0.069 -0.000 0.002 0.001 -0.042 -0.004 -0.003 0.102 0.196 0.588 -0.013 -0.018 0.079 0.054 0.040 -0.055 -0.041 -0.055 -0.054 -0.048 -0.050 0.108 -0.015 0.012 0.001 0.035 0.024 -0.088 0.063 0.056 -0.075 -0.029 -0.011 0.047 -0.020 -0.032 0.035 0.169 0.287 0.488 -0.012 0.005 0.075 0.189 0.161 -0.379 -0.014 0.041 -0.044 -0.006 0.002 0.003 0.048 -0.020 -0.028 0.059 -0.040 -0.004 -0.052 -0.047 0.023 -0.400 -0.435 -0.127 -0.010 -0.021 0.047 -0.035 -0.020 0.038 0.058 -0.047 -0.007 0.155 0.199 0.177 -0.007 -0.012 -0.010 -0.032 -0.005 0.208 0.130 0.133 -0.080 -0.007 -0.001 -0.064 -0.048 -0.038 0.009 -0.021 -0.115 -0.506 -0.033 -0.017 0.056 -0.270 -0.347 -0.297 -0.051 -0.067 -0.059 0.008 0.011 0.009 -0.051 -0.064 -0.058 -0.003 0.003 0.001 0.042 0.028 -0.050 -0.325 -0.333 0.065 0.006 -0.014 -0.063 -0.032 -0.050 0.013 0.007 0.013 0.012 -0.011 -0.011 0.020 0.239 -0.178 -0.002 -0.000 -0.000 -0.018 0.010 0.013 -0.005 -0.007 -0.004 0.013 -0.006 -0.007 0.006 0.055 0.061 -0.012 -0.072 -0.046 0.045 0.006 0.012 -0.014 0.001 0.004 -0.005 0.014 0.069 -0.088 0.005 0.001 -0.005 -0.679 0.480 0.033 -0.037 0.003 0.090 -0.004 -0.015 -0.080 -0.003 -0.002 0.012 -0.007 -0.005 0.011 -0.362 0.146 0.136 0.064 0.063 -0.122 0.027 0.007 -0.036 0.094 0.090 -0.067 0.033 0.011 -0.136 -0.003 -0.024 -0.037 0.015 0.041 0.008 -0.395 -0.386 0.390 -0.014 -0.068 -0.015 -0.052 -0.053 0.054 -0.033 -0.002 0.032 -0.011 -0.001 0.012 -0.000 -0.036 0.042 -0.083 0.056 0.007 0.053 0.013 0.061 -0.171 -0.094 0.627 -0.025 -0.010 -0.040 0.032 0.022 0.007 -0.038 0.006 0.022 0.013 0.016 0.008 0.046 0.060 0.053 -0.080 -0.088 -0.014 -0.021 -0.046 -0.118 0.022 0.033 0.037 0.027 0.051 0.027 0.119 0.068 -0.389 -0.011 -0.124 -0.078 0.351 0.456 0.420 -0.026 -0.031 -0.027 -0.013 -0.017 -0.014 -0.021 -0.029 -0.023 -0.000 0.001 0.002 -0.115 -0.046 -0.077 -0.256 -0.233 0.284 0.032 0.027 0.042 0.033 0.037 0.026 -0.070 -0.088 -0.088 0.001 0.000 -0.001 0.002 -0.011 0.010 -0.000 0.003 -0.000 -0.002 0.001 -0.003 -0.001 -0.004 -0.001 0.003 -0.008 -0.001 -0.002 -0.003 0.002 0.000 0.026 0.002 -0.002 0.006 -0.004 -0.004 0.001 0.002 0.041 0.018 -0.054 0.001 -0.003 0.002 0.011 -0.055 0.048 -0.014 0.003 -0.015 -0.001 -0.000 0.004 0.007 -0.002 0.003 0.004 0.001 0.004 -0.685 0.696 -0.187 0.000 0.002 0.004 -0.154 -0.184 -0.197 -0.087 -0.097 -0.008 -0.015 -0.039 -0.107 -0.021 0.223 0.008 -0.083 0.137 0.099 0.044 0.041 -0.048 0.148 0.487 0.085 0.046 0.059 0.052 0.003 -0.007 -0.008 0.022 0.028 0.027 -0.006 -0.001 -0.008 0.003 0.012 0.010 0.339 0.089 0.538 -0.024 -0.015 0.065 0.209 -0.003 0.024 0.134 -0.041 0.132 0.037 0.046 0.051 -0.041 -0.014 0.049 -0.019 0.145 -0.106 -0.044 -0.051 -0.026 0.027 0.048 0.074 -0.022 0.157 0.010 0.088 -0.153 -0.096 -0.013 -0.016 0.004 -0.171 -0.535 -0.036 0.001 -0.006 0.001 0.184 -0.055 -0.095 0.036 0.008 -0.044 -0.048 0.112 -0.080 -0.024 -0.011 0.029 0.224 0.037 0.424 0.003 0.003 0.017 0.154 -0.008 0.025 -0.144 0.043 -0.128 -0.323 0.300 -0.070 -0.280 0.170 0.053 0.008 -0.047 0.039 0.026 -0.034 -0.013 0.042 -0.014 0.003 -0.038 0.139 0.022 -0.010 0.004 0.005 -0.037 -0.071 0.017 0.056 0.175 0.006 0.005 -0.030 0.028 0.703 -0.240 -0.335 -0.006 -0.000 0.006 0.146 -0.235 0.133 0.007 0.001 -0.006 -0.077 -0.009 -0.152 0.016 -0.002 0.080 -0.002 0.003 0.006 -0.114 0.032 -0.070 0.056 -0.047 0.011 0.040 -0.156 0.136 0.022 -0.062 0.042 -0.069 0.019 -0.046 -0.020 0.077 0.006 -0.007 0.059 0.015 0.111 -0.240 -0.091 -0.102 -0.103 0.039 0.086 0.249 0.006 -0.026 -0.016 0.040 0.187 -0.039 -0.117 -0.041 -0.017 0.054 -0.263 0.542 -0.369 0.008 0.005 -0.011 -0.107 -0.016 -0.222 -0.010 0.017 0.149 0.280 -0.047 0.090 -0.039 0.001 -0.028 0.126 -0.118 0.027 0.059 -0.082 0.040 -0.008 -0.015 0.028 0.176 -0.170 0.014 0.189 -0.161 0.027 -0.131 0.443 0.054 -0.191 0.353 0.134 -0.046 -0.003 0.006 0.001 0.035 -0.003 -0.049 0.028 -0.001 -0.045 0.025 0.011 0.038 0.019 -0.054 -0.114 0.221 -0.145 0.001 -0.003 0.002 -0.026 0.006 -0.040 -0.022 0.026 0.023 -0.372 0.080 -0.101 -0.366 0.123 -0.232 -0.066 0.077 -0.016 0.010 0.017 0.013 0.037 0.054 0.045 -0.193 0.083 -0.062 0.106 -0.178 -0.031 0.039 -0.055 0.003 -0.261 0.528 0.212 -0.044 -0.070 0.059 -0.064 -0.155 -0.009 -0.068 -0.090 -0.082 0.002 0.000 0.000 -0.000 -0.004 -0.011 0.003 -0.007 0.004 -0.004 -0.005 -0.003 -0.058 -0.021 -0.130 0.014 0.028 -0.101 0.607 -0.105 0.178 -0.037 0.033 -0.010 -0.001 0.042 0.019 0.012 0.018 0.015 0.046 0.064 0.053 0.060 -0.172 -0.036 -0.165 0.047 -0.084 -0.151 0.591 0.080 -0.004 0.056 0.037 -0.079 -0.054 0.064 -0.061 -0.191 -0.010 -0.079 -0.104 -0.094 0.000 0.000 0.001 -0.007 -0.009 -0.006 0.002 -0.003 0.002 -0.000 -0.000 0.000 -0.088 -0.014 -0.165 0.044 0.006 -0.108 0.066 0.013 0.030 0.506 -0.149 0.338 -0.046 -0.065 -0.062 0.047 0.056 -0.101 0.092 -0.000 -0.075 -0.071 -0.106 -0.039 0.055 0.053 0.108 -0.074 0.350 0.047 0.113 -0.251 -0.117 -0.007 0.002 0.047 0.051 0.160 0.000 0.001 0.010 -0.015 -0.247 0.070 0.133 -0.226 -0.118 0.318 0.109 -0.239 0.169 -0.001 -0.019 0.020 -0.076 -0.007 -0.154 -0.032 -0.030 0.014 0.292 -0.030 0.087 -0.285 0.077 -0.206 -0.197 0.201 -0.052 -0.021 -0.022 0.042 0.119 0.065 -0.168 0.036 0.031 0.032 -0.018 -0.042 -0.033 0.024 -0.124 -0.022 -0.059 0.131 0.055 0.013 0.010 -0.031 -0.017 -0.007 0.031 0.004 0.011 -0.017 0.096 -0.028 -0.051 -0.313 -0.168 0.447 -0.040 0.088 -0.062 0.005 -0.047 0.046 -0.024 -0.015 0.021 0.019 0.017 -0.026 -0.144 0.019 -0.045 0.100 -0.021 0.070 -0.495 0.491 -0.134 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.036 0.019 -0.047 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.581 -0.303 0.753 -62.608168 -52.405833 -47.864640 -33.453239 24.571042 64.749709 101.653126 113.835902 164.089176 166.243134 188.493946 191.478828 206.546599 210.475894 229.477855 231.933333 234.605670 241.352638 242.530181 255.308697 267.017279 312.108028 323.311117 332.700702 340.706815 348.378519 352.002851 358.018377 378.089377 390.727550 444.648200 535.776498 557.835201 563.729892 601.694205 663.886775 677.372341 743.538743 821.223672 833.570888 845.154605 849.311690 857.055845 858.145887 861.230812 887.437235 908.008389 3645.030950 452.535407 15.602381 277.530012 93.347424 1210.708285 4.269690 642.517665 1093.259085 38.347348 589.475567 1892.853289 9.648916 1054.073556 31.269155 316.544644 26.179277 20.358890 61.766296 1368.555000 1959.807160 710.996973 1176.467245 3578.356078 1913.224836 10.449187 20.612518 23.356998 87.088277 132.095989 66.710071 1370.516646 1635.088638 9.194684 5668.843116 1878.455333 11133.064439 2075.528768 1239.124592 7637.540862 975.793639 1756.569332 2033.999237 8382.393231 198.195487 353.158062 447.966660 1990.961543 80.606400 -7.101689 -0.204950 -3.329682 -0.782742 7.456605 0.069297 16.371327 31.194672 1.577224 24.563350 89.431894 0.463103 54.571644 1.649668 18.207647 1.521945 1.197211 3.736644 83.196703 125.417176 47.586656 92.037084 289.989493 159.550364 0.892363 1.799950 2.060826 7.815254 12.518785 6.533464 152.749193 219.585182 1.285644 801.020392 283.305347 1852.621972 352.398691 230.938664 1572.146730 203.881862 372.117015 433.008037 1800.757456 42.631730 76.237168 99.646353 453.138333 73.645941 -62.608 -52.406 -47.865 -33.453 -67.109 8.291 -23.948 -29.663 0.026 0.006 -0.026 -0.022 0.074 0.012 0.028 0.017 0.044 0.008 -0.015 -0.001 7.918 0.230 1.598 0.788 -0.00258050 0.00004243 -0.00036351 -0.00070925 15.140831 16.308532 16.749557 21.299589 1.000000 298.150000 4845.1397 7032.7221 9964.5373 1 NOSYM 298.15 43.944 34.184 59.103 137.231 0.889 0.889 41.644 43.421 2.981 2.981 58.963 64.925 411.7581999999998 AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;17;1;3;4;2/rA:18nVVVVO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.927,4.8946,3.2619;-.8358,2.4602,7.4264;-1.079,2.7285,3.9866;.8585,5.2423,6.279;-.6627,1.1152,3.7839;.1453,6.6474,6.8633;-.1764,3.4918,2.5892;-.3605,4.0942,7.6056;.0152,4.0741,4.9306;2.3793,4.4155,2.5547;-1.7484,1.9618,8.7364;.2746,6.1871,2.4039;.6897,1.3666,7.371;-1.7252,2.2888,5.9731;1.6525,5.8486,4.7467;-2.676,2.9956,3.5373;2.2065,4.8297,7.1902;1.2464,1.6783,6.6283;/R:/0/N:13,11,5,16,6,17,10,12,14,8,7,15,9,2,3,4,1/E:(3,4,5,6)(7,8)(9,10)(11,12)(15,16)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.3 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -5.515 -5.405 -5.277 -5.096 -5.072 -5.053 -5.022 -4.882 -4.582 -4.435 -1.713 -1.552 -1.334 -1.182 -1.176 -1.034 -0.854 -0.784 -0.708 -0.277 A A A A A A A A A A A A A A A A A A A A 0.00000000026594 0.00012192391884 0.00006610432274 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 23 23 23 8 8 8 8 8 8 8 8 8 8 8 8 8 1 0.926957 4.894591 3.261915 -0.835756 2.460200 7.426413 -1.079021 2.728536 3.986559 0.858477 5.242309 6.279017 -0.662700 1.115151 3.783927 0.145315 6.647356 6.863345 -0.176446 3.491786 2.589187 -0.360465 4.094167 7.605633 0.015204 4.074134 4.930641 2.379321 4.415468 2.554679 -1.748384 1.961757 8.736359 0.274593 6.187119 2.403906 0.689684 1.366649 7.371033 -1.725207 2.288821 5.973071 1.652525 5.848592 4.746712 -2.676025 2.995591 3.537323 2.206499 4.829674 7.190199 1.246429 1.678255 6.628347 1 3 -3 0.926957 4.894591 3.261915 Rho 0.1070688E+05 3,-3 2 3 -3 -0.835756 2.460200 7.426413 Rho 0.1070717E+05 3,-3 3 3 -3 -1.079021 2.728536 3.986559 Rho 0.1070687E+05 3,-3 4 3 -3 0.858477 5.242309 6.279017 Rho 0.1070688E+05 3,-3 5 3 -3 -0.662700 1.115151 3.783927 Rho 0.3192383E+03 3,-3 6 3 -3 0.145315 6.647356 6.863345 Rho 0.3192274E+03 3,-3 7 3 -3 -0.176446 3.491786 2.589187 Rho 0.3190117E+03 3,-3 8 3 -3 -0.360465 4.094167 7.605633 Rho 0.3191269E+03 3,-3 9 3 -3 0.015204 4.074134 4.930641 Rho 0.3188653E+03 3,-3 10 3 -3 2.379321 4.415468 2.554679 Rho 0.3192091E+03 3,-3 11 3 -3 -1.748384 1.961757 8.736359 Rho 0.3192324E+03 3,-3 12 3 -3 0.274593 6.187119 2.403906 Rho 0.3192110E+03 3,-3 13 3 -3 0.689684 1.366649 7.371033 Rho 0.3187359E+03 3,-3 14 3 -3 -1.725207 2.288821 5.973071 Rho 0.3191238E+03 3,-3 15 3 -3 1.652525 5.848592 4.746712 Rho 0.3190119E+03 3,-3 16 3 -3 -2.676025 2.995591 3.537323 Rho 0.3192278E+03 3,-3 17 3 -3 2.206499 4.829674 7.190199 Rho 0.3192390E+03 3,-3 18 3 -3 1.246429 1.678255 6.628347 Rho 0.4733046E+00 3,-3 19 3 -1 -0.063527 1.921606 7.383089 Rho 0.1241177E+00 |GRAD(Rho)| 0.2866729E-13 GRAD(Rho)x 0.2138070E-13 GRAD(Rho)y 0.1182191E-14 GRAD(Rho)z -0.1905995E-13 Laplacian 0.5201602E+00 (-1/4)Del**2(Rho)) -0.1300400E+00 Diamond 0.9835257E+00 Metallicity 0.4091341E+01 Ellipticity 0.8763734E-01 Gb(Abramov) 0.1753664E+00 Vb(Abramov) -0.2206927E+00 Hb(Abramov) -0.4532634E-01 Ex_ueg -0.4572602E-01 Ec_ueg -0.6807899E-02 Delta_ex -0.5519661E-01 Delta_ec 0.1711241E-01 Delta_et -0.2269456E+00 Pxc 0.6716613E+01 Qxc -0.3225531E+01 3,-1 20 3 +1 -0.590245 3.444369 6.131064 Rho 0.1216467E-01 |GRAD(Rho)| 0.5703821E-16 GRAD(Rho)x 0.3339237E-16 GRAD(Rho)y 0.4580373E-16 GRAD(Rho)z 0.6350206E-17 Laplacian 0.4769971E-01 (-1/4)Del**2(Rho)) -0.1192493E-01 Diamond 0.1758189E-02 Metallicity 0.9295333E+00 Ellipticity -0.1412468E+01 Gb(Abramov) 0.9797388E-02 Vb(Abramov) -0.7669848E-02 Hb(Abramov) 0.2127540E-02 Ex_ueg -0.2066264E-02 Ec_ueg -0.4671763E-03 Delta_ex -0.2299407E-02 Delta_ec 0.5232772E-03 Delta_et -0.4009931E-02 Pxc 0.4422878E+01 Qxc -0.4394242E+01 3,+1 21 3 -1 0.367373 4.186316 2.935127 Rho 0.1153578E+00 |GRAD(Rho)| 0.3218168E-15 GRAD(Rho)x -0.2503877E-15 GRAD(Rho)y -0.1987860E-15 GRAD(Rho)z -0.3682611E-16 Laplacian 0.4661372E+00 (-1/4)Del**2(Rho)) -0.1165343E+00 Diamond 0.8014955E+00 Metallicity 0.4041205E+01 Ellipticity 0.5630602E-01 Gb(Abramov) 0.1561794E+00 Vb(Abramov) -0.1958244E+00 Hb(Abramov) -0.3964506E-01 Ex_ueg -0.4147447E-01 Ec_ueg -0.6264415E-02 Delta_ex -0.4857341E-01 Delta_ec 0.1543484E-01 Delta_et -0.2013959E+00 Pxc 0.6620646E+01 Qxc -0.3146999E+01 3,-1 22 3 -1 0.476404 4.489005 4.086856 Rho 0.7818397E-01 |GRAD(Rho)| 0.1827722E-15 GRAD(Rho)x 0.3601051E-16 GRAD(Rho)y -0.1786046E-15 GRAD(Rho)z 0.1446763E-16 Laplacian 0.3043038E+00 (-1/4)Del**2(Rho)) -0.7607596E-01 Diamond 0.3075585E+00 Metallicity 0.3237193E+01 Ellipticity 0.6666732E-01 Gb(Abramov) 0.9176273E-01 Vb(Abramov) -0.1074495E+00 Hb(Abramov) -0.1568677E-01 Ex_ueg -0.2469119E-01 Ec_ueg -0.4023724E-02 Delta_ex -0.2865966E-01 Delta_ec 0.1006519E-01 Delta_et -0.1195311E+00 Pxc 0.6136403E+01 Qxc -0.2847402E+01 3,-1 23 3 +1 0.826928 4.931656 4.595653 Rho 0.3924094E-01 |GRAD(Rho)| 0.1613509E-13 GRAD(Rho)x 0.1727557E-14 GRAD(Rho)y 0.2086749E-15 GRAD(Rho)z -0.1604099E-13 Laplacian 0.1572287E+00 (-1/4)Del**2(Rho)) -0.3930717E-01 Diamond 0.3157995E-01 Metallicity 0.1986006E+01 Ellipticity -0.2740101E+01 Gb(Abramov) 0.3921549E-01 Vb(Abramov) -0.3912381E-01 Hb(Abramov) 0.9167948E-04 Ex_ueg -0.9848520E-02 Ec_ueg -0.1829411E-02 Delta_ex -0.1064918E-01 Delta_ec 0.1955169E-02 Delta_et -0.1905136E-01 Pxc 0.5383437E+01 Qxc -0.5446682E+01 3,+1 24 3 -1 0.428821 4.651345 5.617272 Rho 0.9411480E-01 |GRAD(Rho)| 0.6229798E-15 GRAD(Rho)x 0.2144820E-15 GRAD(Rho)y 0.2617022E-15 GRAD(Rho)z 0.5230806E-15 Laplacian 0.4129793E+00 (-1/4)Del**2(Rho)) -0.1032448E+00 Diamond 0.5338866E+00 Metallicity 0.3249237E+01 Ellipticity 0.8466633E-01 Gb(Abramov) 0.1247410E+00 Vb(Abramov) -0.1462373E+00 Hb(Abramov) -0.2149621E-01 Ex_ueg -0.3161760E-01 Ec_ueg -0.4969948E-02 Delta_ex -0.4073189E-01 Delta_ec 0.1354082E-01 Delta_et -0.1682131E+00 Pxc 0.6361757E+01 Qxc -0.3008081E+01 3,-1 25 3 -1 0.590891 5.560901 2.819419 Rho 0.2089442E+00 |GRAD(Rho)| 0.6260021E-15 GRAD(Rho)x 0.3908343E-15 GRAD(Rho)y -0.4045747E-15 GRAD(Rho)z 0.2746752E-15 Laplacian 0.8420889E+00 (-1/4)Del**2(Rho)) -0.2105222E+00 Diamond 0.2931219E+01 Metallicity 0.6020589E+01 Ellipticity 0.8757942E-02 Gb(Abramov) 0.3515928E+00 Vb(Abramov) -0.4926634E+00 Hb(Abramov) -0.1410706E+00 Ex_ueg -0.9157117E-01 Ec_ueg -0.1231879E-01 Delta_ex -0.1007806E+00 Delta_ec 0.2404874E-01 Delta_et -0.3480410E+00 Pxc 0.7433453E+01 Qxc -0.4190679E+01 3,-1 26 3 -1 1.284544 5.368131 4.016992 Rho 0.1150713E+00 |GRAD(Rho)| 0.2338938E-15 GRAD(Rho)x 0.3182049E-16 GRAD(Rho)y 0.2229223E-15 GRAD(Rho)z -0.6324123E-16 Laplacian 0.4652654E+00 (-1/4)Del**2(Rho)) -0.1163164E+00 Diamond 0.7973277E+00 Metallicity 0.4032031E+01 Ellipticity 0.5594292E-01 Gb(Abramov) 0.1557094E+00 Vb(Abramov) -0.1951025E+00 Hb(Abramov) -0.3939307E-01 Ex_ueg -0.4133718E-01 Ec_ueg -0.6246730E-02 Delta_ex -0.4845148E-01 Delta_ec 0.1540704E-01 Delta_et -0.2009180E+00 Pxc 0.6617411E+01 Qxc -0.3144763E+01 3,-1 27 3 -1 1.254852 5.542937 5.496759 Rho 0.1430238E+00 |GRAD(Rho)| 0.2142375E-15 GRAD(Rho)x -0.1468216E-15 GRAD(Rho)y -0.6137707E-16 GRAD(Rho)z 0.1434363E-15 Laplacian 0.5671458E+00 (-1/4)Del**2(Rho)) -0.1417864E+00 Diamond 0.1277026E+01 Metallicity 0.4752612E+01 Ellipticity 0.6809267E-01 Gb(Abramov) 0.2068336E+00 Vb(Abramov) -0.2718808E+00 Hb(Abramov) -0.6504719E-01 Ex_ueg -0.5524117E-01 Ec_ueg -0.7998444E-02 Delta_ex -0.6223325E-01 Delta_ec 0.1819097E-01 Delta_et -0.2483234E+00 Pxc 0.6906490E+01 Qxc -0.3421106E+01 3,-1 28 3 -1 -1.307090 2.204773 8.100770 Rho 0.2144476E+00 |GRAD(Rho)| 0.4199973E-11 GRAD(Rho)x -0.2293759E-11 GRAD(Rho)y -0.1249459E-11 GRAD(Rho)z 0.3288966E-11 Laplacian 0.8617013E+00 (-1/4)Del**2(Rho)) -0.2154253E+00 Diamond 0.3063182E+01 Metallicity 0.6144100E+01 Ellipticity 0.1161986E-01 Gb(Abramov) 0.3642160E+00 Vb(Abramov) -0.5130067E+00 Hb(Abramov) -0.1487907E+00 Ex_ueg -0.9480107E-01 Ec_ueg -0.1269066E-01 Delta_ex -0.1035978E+00 Delta_ec 0.2410013E-01 Delta_et -0.3489414E+00 Pxc 0.7470145E+01 Qxc -0.4298639E+01 3,-1 29 3 -1 -0.864867 1.896028 3.882854 Rho 0.2116556E+00 |GRAD(Rho)| 0.1159782E-11 GRAD(Rho)x -0.3078831E-12 GRAD(Rho)y 0.1108318E-11 GRAD(Rho)z 0.1481012E-12 Laplacian 0.8530624E+00 (-1/4)Del**2(Rho)) -0.2132656E+00 Diamond 0.3013035E+01 Metallicity 0.6072237E+01 Ellipticity 0.1234232E-01 Gb(Abramov) 0.3580103E+00 Vb(Abramov) -0.5027549E+00 Hb(Abramov) -0.1447447E+00 Ex_ueg -0.9315899E-01 Ec_ueg -0.1250180E-01 Delta_ex -0.1024021E+00 Delta_ec 0.2425232E-01 Delta_et -0.3515093E+00 Pxc 0.7451649E+01 Qxc -0.4222365E+01 3,-1 30 3 -1 -1.284999 2.376388 6.675956 Rho 0.1917062E+00 |GRAD(Rho)| 0.2204777E-11 GRAD(Rho)x -0.1122422E-11 GRAD(Rho)y -0.2127675E-12 GRAD(Rho)z -0.1885720E-11 Laplacian 0.7946557E+00 (-1/4)Del**2(Rho)) -0.1986639E+00 Diamond 0.2491839E+01 Metallicity 0.5527064E+01 Ellipticity 0.4978080E-01 Gb(Abramov) 0.3154473E+00 Vb(Abramov) -0.4322307E+00 Hb(Abramov) -0.1167834E+00 Ex_ueg -0.8163944E-01 Ec_ueg -0.1116492E-01 Delta_ex -0.9309900E-01 Delta_ec 0.2315180E-01 Delta_et -0.3308739E+00 Pxc 0.7312137E+01 Qxc -0.4021242E+01 3,-1 31 3 -1 -1.384691 2.521283 4.976944 Rho 0.6083020E-01 |GRAD(Rho)| 0.2760739E-14 GRAD(Rho)x 0.7293929E-15 GRAD(Rho)y 0.2278108E-15 GRAD(Rho)z -0.2652880E-14 Laplacian 0.2698653E+00 (-1/4)Del**2(Rho)) -0.6746631E-01 Diamond 0.2067698E+00 Metallicity 0.2402508E+01 Ellipticity 0.1077377E-01 Gb(Abramov) 0.7199227E-01 Vb(Abramov) -0.7651823E-01 Hb(Abramov) -0.4525958E-02 Ex_ueg -0.1766895E-01 Ec_ueg -0.3021736E-02 Delta_ex -0.2428083E-01 Delta_ec 0.9698647E-02 Delta_et -0.1083396E+00 Pxc 0.5847284E+01 Qxc -0.2503528E+01 3,-1 32 3 -1 -0.617104 3.122243 3.285231 Rho 0.1426456E+00 |GRAD(Rho)| 0.2036318E-15 GRAD(Rho)x 0.1151213E-15 GRAD(Rho)y 0.1676570E-15 GRAD(Rho)z 0.1020368E-16 Laplacian 0.5655589E+00 (-1/4)Del**2(Rho)) -0.1413897E+00 Diamond 0.1269396E+01 Metallicity 0.4744958E+01 Ellipticity 0.6814984E-01 Gb(Abramov) 0.2060745E+00 Vb(Abramov) -0.2707594E+00 Hb(Abramov) -0.6468482E-01 Ex_ueg -0.5504646E-01 Ec_ueg -0.7974399E-02 Delta_ex -0.6202089E-01 Delta_ec 0.1815052E-01 Delta_et -0.2476447E+00 Pxc 0.6902898E+01 Qxc -0.3417031E+01 3,-1 33 3 -1 -0.538940 3.395836 4.472225 Rho 0.9375514E-01 |GRAD(Rho)| 0.1597403E-15 GRAD(Rho)x 0.7213581E-16 GRAD(Rho)y 0.1421702E-15 GRAD(Rho)z -0.1005157E-16 Laplacian 0.4116189E+00 (-1/4)Del**2(Rho)) -0.1029047E+00 Diamond 0.5296725E+00 Metallicity 0.3239239E+01 Ellipticity 0.8468114E-01 Gb(Abramov) 0.1241587E+00 Vb(Abramov) -0.1454126E+00 Hb(Abramov) -0.2125393E-01 Ex_ueg -0.3145661E-01 Ec_ueg -0.4948340E-02 Delta_ex -0.4056326E-01 Delta_ec 0.1350674E-01 Delta_et -0.1676447E+00 Pxc 0.6357002E+01 Qxc -0.3003185E+01 3,-1 34 3 -1 -0.588020 3.298402 7.509887 Rho 0.1924391E+00 |GRAD(Rho)| 0.1742500E-11 GRAD(Rho)x 0.4759091E-12 GRAD(Rho)y 0.1667679E-11 GRAD(Rho)z 0.1692990E-12 Laplacian 0.7977368E+00 (-1/4)Del**2(Rho)) -0.1994342E+00 Diamond 0.2514649E+01 Metallicity 0.5540840E+01 Ellipticity 0.4921055E-01 Gb(Abramov) 0.3171283E+00 Vb(Abramov) -0.4348224E+00 Hb(Abramov) -0.1176941E+00 Ex_ueg -0.8205582E-01 Ec_ueg -0.1121364E-01 Delta_ex -0.9355883E-01 Delta_ec 0.2324105E-01 Delta_et -0.3323943E+00 Pxc 0.7317502E+01 Qxc -0.4025586E+01 3,-1 35 3 -1 0.251856 4.661384 6.921873 Rho 0.6053936E-01 |GRAD(Rho)| 0.2511119E-15 GRAD(Rho)x -0.1751827E-15 GRAD(Rho)y -0.1314458E-15 GRAD(Rho)z 0.1228423E-15 Laplacian 0.2689578E+00 (-1/4)Del**2(Rho)) -0.6723944E-01 Diamond 0.2047432E+00 Metallicity 0.2391436E+01 Ellipticity 0.1142343E-01 Gb(Abramov) 0.7162610E-01 Vb(Abramov) -0.7601276E-01 Hb(Abramov) -0.4386658E-02 Ex_ueg -0.1755640E-01 Ec_ueg -0.3005237E-02 Delta_ex -0.2417084E-01 Delta_ec 0.9666543E-02 Delta_et -0.1078429E+00 Pxc 0.5841935E+01 Qxc -0.2500464E+01 3,-1 36 3 -1 1.115326 1.607479 6.800449 Rho 0.3362781E+00 |GRAD(Rho)| 0.1160136E-14 GRAD(Rho)x -0.1001474E-14 GRAD(Rho)y -0.4834064E-15 GRAD(Rho)z -0.3305809E-15 Laplacian -0.1635804E+01 (-1/4)Del**2(Rho)) 0.4089510E+00 Diamond 0.6067578E+01 Metallicity -0.6850353E+01 Ellipticity 0.2210816E-02 Gb(Abramov) 0.1942758E+00 Vb(Abramov) -0.7975026E+00 Hb(Abramov) -0.6032268E+00 Ex_ueg -0.1727096E+00 Ec_ueg -0.2134951E-01 Delta_ex 0.1660973E+00 Delta_ec 0.5707753E-01 Delta_et -0.1382709E+01 Pxc 0.8089629E+01 Qxc 0.2910029E+01 3,-1 37 3 -1 -1.902938 2.865490 3.755553 Rho 0.2106776E+00 |GRAD(Rho)| 0.6620705E-15 GRAD(Rho)x 0.6556598E-15 GRAD(Rho)y 0.9190795E-16 GRAD(Rho)z 0.7106606E-18 Laplacian 0.8482067E+00 (-1/4)Del**2(Rho)) -0.2120517E+00 Diamond 0.2979280E+01 Metallicity 0.6060041E+01 Ellipticity 0.1209399E-01 Gb(Abramov) 0.3555414E+00 Vb(Abramov) -0.4990312E+00 Hb(Abramov) -0.1434897E+00 Ex_ueg -0.9258550E-01 Ec_ueg -0.1243574E-01 Delta_ex -0.1017029E+00 Delta_ec 0.2414271E-01 Delta_et -0.3497029E+00 Pxc 0.7445112E+01 Qxc -0.4212572E+01 3,-1 38 3 -1 0.490583 5.966426 6.581299 Rho 0.2105796E+00 |GRAD(Rho)| 0.8702368E-15 GRAD(Rho)x 0.3730534E-15 GRAD(Rho)y -0.4756670E-15 GRAD(Rho)z -0.6260065E-15 Laplacian 0.8480301E+00 (-1/4)Del**2(Rho)) -0.2120075E+00 Diamond 0.2976477E+01 Metallicity 0.6056604E+01 Ellipticity 0.1201826E-01 Gb(Abramov) 0.3553460E+00 Vb(Abramov) -0.4986844E+00 Hb(Abramov) -0.1433384E+00 Ex_ueg -0.9252808E-01 Ec_ueg -0.1242913E-01 Delta_ex -0.1016668E+00 Delta_ec 0.2413466E-01 Delta_et -0.3495467E+00 Pxc 0.7444456E+01 Qxc -0.4212480E+01 3,-1 39 3 +1 0.076256 3.963431 3.710500 Rho 0.3927245E-01 |GRAD(Rho)| 0.1313716E-14 GRAD(Rho)x 0.8007018E-15 GRAD(Rho)y 0.9028954E-15 GRAD(Rho)z -0.5191398E-15 Laplacian 0.1574736E+00 (-1/4)Del**2(Rho)) -0.3936841E-01 Diamond 0.3175524E-01 Metallicity 0.1985570E+01 Ellipticity -0.2762364E+01 Gb(Abramov) 0.3927373E-01 Vb(Abramov) -0.3917905E-01 Hb(Abramov) 0.9467776E-04 Ex_ueg -0.9859065E-02 Ec_ueg -0.1831097E-02 Delta_ex -0.1067361E-01 Delta_ec 0.1967854E-02 Delta_et -0.1918011E-01 Pxc 0.5384241E+01 Qxc -0.5423984E+01 3,+1 40 3 -1 1.553216 5.029273 6.749894 Rho 0.2116243E+00 |GRAD(Rho)| 0.1493537E-12 GRAD(Rho)x -0.1275646E-12 GRAD(Rho)y 0.5951316E-13 GRAD(Rho)z -0.4991975E-13 Laplacian 0.8524595E+00 (-1/4)Del**2(Rho)) -0.2131149E+00 Diamond 0.3010357E+01 Metallicity 0.6075033E+01 Ellipticity 0.1223539E-01 Gb(Abramov) 0.3578565E+00 Vb(Abramov) -0.5025982E+00 Hb(Abramov) -0.1447417E+00 Ex_ueg -0.9314061E-01 Ec_ueg -0.1249968E-01 Delta_ex -0.1023259E+00 Delta_ec 0.2423594E-01 Delta_et -0.3512644E+00 Pxc 0.7451440E+01 Qxc -0.4222075E+01 3,-1 41 3 -1 1.675485 4.647474 2.897621 Rho 0.2078842E+00 |GRAD(Rho)| 0.1163311E-14 GRAD(Rho)x 0.1069900E-14 GRAD(Rho)y 0.6084936E-16 GRAD(Rho)z -0.4526627E-15 Laplacian 0.8404798E+00 (-1/4)Del**2(Rho)) -0.2101200E+00 Diamond 0.2906614E+01 Metallicity 0.5981199E+01 Ellipticity 0.1028439E-01 Gb(Abramov) 0.3495415E+00 Vb(Abramov) -0.4889631E+00 Hb(Abramov) -0.1394216E+00 Ex_ueg -0.9095229E-01 Ec_ueg -0.1224736E-01 Delta_ex -0.1004543E+00 Delta_ec 0.2401987E-01 Delta_et -0.3473407E+00 Pxc 0.7426277E+01 Qxc -0.4182132E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 41 25 26 34 28 19 30 29 32 33 31 37 38 35 24 27 40 36 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 13 7 9 10 12 15 8 11 13 14 5 7 9 14 16 6 8 9 15 17 18 1.907334 2.071012 1.684963 1.682970 1.908190 1.711103 1.672512 1.877735 1.712512 1.678509 1.830257 1.974653 2.134745 1.680343 1.680534 2.136343 1.973286 1.829221 1.678596 0.979105 1.908051 2.071046 1.685039 1.683039 1.908904 1.711383 1.672550 1.878246 1.712802 1.678614 1.830510 1.975072 2.135856 1.680438 1.680626 2.137462 1.973706 1.829471 1.678694 0.979179 23 23 21 21 23 21 21 21 21 21 21 23 25 21 21 25 23 21 21 16 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 V V V V O O O O O O O O O O O O O H 1.6717 1.7705 1.6648 1.6626 -0.8865 -0.9008 -0.9797 -0.9135 -1.0835 -0.9168 -0.9085 -0.9128 -0.8704 -0.9146 -0.9796 -0.9002 -0.8856 0.2829 2.0341 1.9856 2.0451 2.0451 1.9538 1.9535 1.9389 1.9541 1.9270 1.9508 1.9582 1.9510 1.8885 1.9539 1.9390 1.9536 1.9539 0.6095 6.2196 6.1862 6.2144 6.2155 4.9115 4.9263 5.0146 4.9343 5.1301 4.9455 4.9285 4.9413 4.9538 4.9358 5.0145 4.9257 4.9106 0.1076 3.0746 3.0576 3.0757 3.0768 0.0212 0.0209 0.0262 0.0250 0.0264 0.0204 0.0219 0.0205 0.0282 0.0249 0.0262 0.0209 0.0212 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 V V V V O O O O O O O O O O O O O H 1.988551 1.992283 2.012403 2.012158 -1.002499 -1.014128 -1.060014 -1.019477 -1.101664 -1.034136 -1.017764 -1.032459 -0.678340 -1.020777 -1.059862 -1.013549 -1.000975 0.050248 1.604749 1.580785 1.613833 1.613046 -0.912635 -0.937533 -0.942776 -0.884053 -0.713775 -0.950369 -0.923622 -0.947479 -0.888092 -0.882927 -0.942709 -0.936775 -0.911050 0.361381 1.700860 1.657097 1.727223 1.699380 -0.914845 -0.922486 -0.973964 -0.916363 -0.963384 -0.950526 -0.919018 -0.943273 -0.902904 -0.935932 -0.983964 -0.925688 -0.902674 0.370460 0.70159329 -94.54813714 -122.83990107 155.01446308 405.12638893 -42.08608438 16.88590737 -35.34684747 -521.37214276 -369.77954146 -91.0864 140.7789 -21.2090 -144.9161 -40.9732 -157.4058 Sep08-2020 02:20:45 Nodes: 1 Procs: 1 Sep08-2020 02:20:45 Nodes: 1 Procs: 1 0 Sep08-2020 02:20:45 Nodes: 1 Procs: 1 Sep08-2020 02:20:46 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Sep08-2020 02:20:47 Nodes: 1 Procs: 1 Sep08-2020 02:20:47 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep08-2020 02:20:48 Nodes: 1 Procs: 28 *** (NO TITLE) *** -5 -5.73824692 -5.77370361 -5.77973755 -5.78193774 -5.78428784 -5.78477621 -5.78507127 -5.78520226 -5.78520185 -5.78511272 -5.78506594 -5.78501398 -5.78498295 -5.78462597 -5.78455268 -5.78455800 GEOMETRY CONVERGED