ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 18:43:46 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.33 0.01 0.37 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 Oct30-2023 18:43:46 Nodes: 1 Procs: 1 Oct30-2023 18:43:47 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 18:43:47 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.56 0.00 0.60 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 3.000 0.000 0.000 0.000 0.000 -173.942 -13.975 3.091 35.970 283.822 -124.292 -5.506 2.188 19.487 259.576 10.422 S S S S S P P P P P D S P S P P S D P S P S 1 1 2 2 3 3 1 4 4 5 5 2.00 6.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -173.9416 -124.2916 -13.9750 -5.5063 2.1878 3.0913 10.4217 19.4867 35.9696 259.5761 283.8222 1 P -0.0000 4.0000 9.0000 0.0000 0.0000 Oct30-2023 18:43:46 Nodes: 1 Procs: 1 Oct30-2023 18:43:47 Nodes: 1 Procs: 1 0 Oct30-2023 18:43:47 Nodes: 1 Procs: 1 Oct30-2023 18:43:47 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 18:43:48 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) 0.42 0.01 0.47 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 Oct30-2023 18:43:46 Nodes: 1 Procs: 1 Oct30-2023 18:43:47 Nodes: 1 Procs: 1 0 Oct30-2023 18:43:47 Nodes: 1 Procs: 1 Oct30-2023 18:43:47 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Oct30-2023 18:43:48 Nodes: 1 Procs: 1 Oct30-2023 18:43:48 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 18:43:49 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 94.97136099999999 AuxInfo=1/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV:3.1,4.1,5.4/rA:7nP4OO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.4367,.1003,1.0253;.225,1.585,1.365;.5949,-.7447,.306;-1.1159,-.3433,2.2972;-1.6635,.47,-.0301;.9162,1.7782,.6998;-1.303,.4784,-.9397; 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.P ADF 2019 Oct30-2023 18:43:47 1 1 Phosphorus TZP 1s t21.O ADF 2019 Oct30-2023 18:43:48 1 1 Oxygen TZP 1s t21.H ADF 2019 Oct30-2023 18:43:47 1 1 Hydrogen TZP 1 1 -1.72047962 0.00028319 0.00100000 T 0.00010848 0.00066667 T 0.00028319 0.00010848 0.00048296 0.01000000 T 0.00017398 0.00666667 T Cartesian 94.97136099999999 AuxInfo=1/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV:3.1,4.1,5.4/rA:7nP4OO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.4367,.1004,1.0253;.2251,1.585,1.3651;.5946,-.7448,.3058;-1.1158,-.3433,2.2972;-1.6635,.4702,-.0302;.9162,1.7785,.7;-1.3029,.4779,-.9398; 2 2 CONVERGED -1.72047967 0.00014939 0.00100000 T 0.00006649 0.00066667 T 0.00014939 0.00006649 0.00110240 0.01000000 T 0.00038708 0.00666667 T NOSYM -1 P O O O O H H 30.97376100 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 60.06 26.44 90.79 0.959776 146.764 265.010 317.706 362.469 412.272 450.621 459.786 730.882 752.798 995.969 1023.039 1036.318 1222.935 3651.009 3654.652 P O O O O H H -0.002 -0.001 -0.002 0.012 0.017 -0.079 0.046 0.025 0.036 -0.038 -0.023 -0.028 -0.050 -0.039 0.051 0.476 -0.366 0.293 0.033 0.725 0.088 -0.012 0.009 0.009 0.025 -0.007 0.005 0.001 0.068 -0.047 -0.019 0.012 0.009 -0.008 -0.024 -0.007 0.488 -0.377 0.380 -0.092 -0.675 -0.045 -0.000 -0.030 0.023 -0.264 0.159 -0.267 -0.017 -0.169 0.166 0.142 -0.271 0.016 0.118 0.390 0.026 0.334 -0.307 0.222 -0.006 -0.509 -0.028 -0.007 -0.005 -0.008 0.149 -0.056 -0.103 0.169 0.098 0.126 -0.146 -0.084 -0.109 -0.110 0.076 0.136 -0.333 0.061 -0.572 -0.424 -0.461 0.009 0.091 0.018 -0.138 -0.100 0.034 0.162 0.061 -0.210 0.083 0.028 0.128 -0.138 -0.142 0.009 0.129 0.204 0.265 0.547 -0.596 -0.196 -0.051 0.134 -0.319 0.064 -0.348 -0.115 -0.134 0.221 0.103 -0.367 -0.308 0.411 0.103 0.189 0.214 0.261 -0.227 -0.032 0.026 0.017 0.119 0.199 0.228 0.129 0.167 0.033 0.336 -0.081 -0.284 -0.169 -0.217 -0.349 -0.197 -0.254 0.153 -0.223 0.223 -0.017 0.346 -0.140 0.100 -0.291 0.209 -0.067 0.270 -0.106 -0.225 -0.524 -0.113 -0.159 0.112 0.124 0.106 0.041 -0.178 0.410 -0.135 0.355 -0.171 -0.226 0.050 0.113 -0.061 0.253 -0.373 -0.214 -0.278 0.226 0.483 0.130 0.021 0.018 0.022 0.031 0.018 0.016 0.435 -0.110 0.362 0.112 0.160 -0.090 0.052 -0.077 0.216 0.012 0.008 0.009 -0.022 0.027 0.044 -0.009 -0.006 -0.008 0.006 0.004 0.006 0.051 -0.010 -0.023 -0.155 -0.615 -0.304 -0.632 0.151 -0.275 -0.002 0.023 -0.016 0.022 -0.033 -0.052 0.009 0.005 -0.016 -0.058 -0.052 0.120 0.060 -0.010 -0.023 0.166 0.606 0.306 -0.622 0.135 -0.276 0.076 -0.205 0.062 0.029 0.009 -0.037 -0.298 0.263 0.193 0.124 0.084 -0.234 0.022 0.005 -0.042 0.148 0.489 0.256 -0.527 0.102 -0.238 0.224 -0.028 -0.279 -0.021 0.021 0.043 -0.215 0.165 0.159 -0.175 -0.101 0.316 -0.046 0.006 0.025 -0.130 -0.484 -0.252 0.503 -0.107 0.216 -0.000 -0.000 -0.000 -0.034 -0.011 0.032 0.000 0.000 0.000 0.000 0.000 0.000 0.014 0.001 -0.037 0.546 0.164 -0.513 -0.224 -0.006 0.598 0.001 0.000 -0.001 0.029 0.009 -0.026 0.000 -0.001 0.000 -0.000 -0.000 0.001 0.016 0.000 -0.045 -0.455 -0.137 0.427 -0.268 -0.008 0.718 146.763587 265.009533 317.706429 362.469174 412.271975 450.621149 459.786069 730.882237 752.798044 995.968854 1023.038748 1036.318214 1222.935495 3651.009388 3654.651910 1644.065841 3054.082063 251.521634 723.152064 271.317154 572.722897 689.416071 912.496966 2543.793211 586.066879 784.614549 677.898135 1940.109996 46.925353 173.236250 60.480531 202.871140 20.029929 65.702029 28.037490 64.689559 79.453911 167.169447 479.996816 146.308988 201.199321 176.090384 594.713742 42.943612 158.694861 1.000000 298.150000 394.7758 397.3434 416.8591 1 NOSYM 298.15 39.626 25.684 10.075 75.385 0.889 0.889 24.009 25.787 2.981 2.981 13.742 19.703 94.97136099999999 AuxInfo=1/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV:3.1,4.1,5.4/rA:7nP4OO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.4367,.1004,1.0253;.2251,1.585,1.3651;.5946,-.7448,.3058;-1.1158,-.3433,2.2972;-1.6635,.4702,-.0302;.9162,1.7785,.7;-1.3029,.4779,-.9398; 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 -10.896 -9.840 -9.551 -8.597 -8.095 -7.565 -7.147 -6.340 -6.227 -5.979 -0.379 0.965 1.617 1.979 2.644 3.451 4.017 4.151 4.596 6.208 A A A A A A A A A A A A A A A A A A A A 0.00000000004769 0.00008407947840 0.00004104786009 1 2 3 4 5 6 7 15 8 8 8 8 1 1 -0.436714 0.100373 1.025309 0.225079 1.585009 1.365129 0.594580 -0.744767 0.305802 -1.115776 -0.343326 2.297202 -1.663536 0.470240 -0.030192 0.916211 1.778496 0.700016 -1.302860 0.477945 -0.939781 1 3 -3 -0.436714 0.100373 1.025309 Rho 0.2439720E+04 3,-3 2 3 -3 0.225079 1.585009 1.365129 Rho 0.3187058E+03 3,-3 3 3 -3 0.594580 -0.744767 0.305802 Rho 0.3189320E+03 3,-3 4 3 -3 -1.115776 -0.343326 2.297202 Rho 0.3189042E+03 3,-3 5 3 -3 -1.663536 0.470240 -0.030192 Rho 0.3187052E+03 3,-3 6 3 -3 0.916211 1.778496 0.700016 Rho 0.4678271E+00 3,-3 7 3 -3 -1.302860 0.477945 -0.939781 Rho 0.4678132E+00 3,-3 8 3 -1 -0.015741 -0.241290 0.728957 Rho 0.2212216E+00 |GRAD(Rho)| 0.4380146E-15 GRAD(Rho)x 0.3858250E-15 GRAD(Rho)y -0.2013466E-15 GRAD(Rho)z 0.4955217E-16 Laplacian 0.9455102E+00 (-1/4)Del**2(Rho)) -0.2363776E+00 Diamond 0.3159393E+01 Metallicity 0.5897387E+01 Ellipticity 0.1819105E-02 Gb(Abramov) 0.3899200E+00 Vb(Abramov) -0.5434625E+00 Hb(Abramov) -0.1535425E+00 Ex_ueg -0.9881478E-01 Ec_ueg -0.1315069E-01 Delta_ex -0.1126002E+00 Delta_ec 0.2274060E-01 Delta_et -0.3192296E+00 Pxc 0.7514039E+01 Qxc -0.4951506E+01 3,-1 9 3 -1 -0.162118 0.694714 1.142351 Rho 0.1638889E+00 |GRAD(Rho)| 0.3121411E-15 GRAD(Rho)x -0.1098817E-15 GRAD(Rho)y -0.2896168E-15 GRAD(Rho)z -0.3847341E-16 Laplacian 0.3562786E+00 (-1/4)Del**2(Rho)) -0.8906966E-01 Diamond 0.9307933E+00 Metallicity 0.9493051E+01 Ellipticity 0.6839353E-01 Gb(Abramov) 0.2003036E+00 Vb(Abramov) -0.3115375E+00 Hb(Abramov) -0.1112339E+00 Ex_ueg -0.6623959E-01 Ec_ueg -0.9338450E-02 Delta_ex -0.4023900E-01 Delta_ec 0.1085974E-01 Delta_et -0.1515439E+00 Pxc 0.7093211E+01 Qxc -0.3705336E+01 3,-1 10 3 -1 -1.380736 0.475785 -0.732145 Rho 0.3367176E+00 |GRAD(Rho)| 0.1164191E-14 GRAD(Rho)x -0.6799853E-16 GRAD(Rho)y -0.5668424E-15 GRAD(Rho)z 0.1014597E-14 Laplacian -0.1730528E+01 (-1/4)Del**2(Rho)) 0.4326320E+00 Diamond 0.6426918E+01 Metallicity -0.6489494E+01 Ellipticity 0.1483068E-01 Gb(Abramov) 0.1795058E+00 Vb(Abramov) -0.7916436E+00 Hb(Abramov) -0.6121378E+00 Ex_ueg -0.1730106E+00 Ec_ueg -0.2138224E-01 Delta_ex 0.1758123E+00 Delta_ec 0.6037052E-01 Delta_et -0.1463309E+01 Pxc 0.8091325E+01 Qxc 0.2912221E+01 3,-1 11 3 -1 -0.913513 0.251382 0.587163 Rho 0.1640163E+00 |GRAD(Rho)| 0.9753140E-11 GRAD(Rho)x 0.1201400E-11 GRAD(Rho)y 0.3241431E-11 GRAD(Rho)z -0.9119951E-11 Laplacian 0.3578238E+00 (-1/4)Del**2(Rho)) -0.8945595E-01 Diamond 0.9352919E+00 Metallicity 0.9464310E+01 Ellipticity 0.6792538E-01 Gb(Abramov) 0.2007438E+00 Vb(Abramov) -0.3120316E+00 Hb(Abramov) -0.1112878E+00 Ex_ueg -0.6630828E-01 Ec_ueg -0.9346715E-02 Delta_ex -0.4041736E-01 Delta_ec 0.1089838E-01 Delta_et -0.1520894E+00 Pxc 0.7094287E+01 Qxc -0.3708566E+01 3,-1 12 3 -1 -0.716525 -0.076447 1.544587 Rho 0.2248840E+00 |GRAD(Rho)| 0.6152394E-11 GRAD(Rho)x 0.2805756E-11 GRAD(Rho)y 0.1770438E-11 GRAD(Rho)z -0.5181239E-11 Laplacian 0.9729179E+00 (-1/4)Del**2(Rho)) -0.2432295E+00 Diamond 0.3348654E+01 Metallicity 0.5890259E+01 Ellipticity 0.2701153E-02 Gb(Abramov) 0.4009338E+00 Vb(Abramov) -0.5586381E+00 Hb(Abramov) -0.1577043E+00 Ex_ueg -0.1010019E+00 Ec_ueg -0.1340045E-01 Delta_ex -0.1165435E+00 Delta_ec 0.2363373E-01 Delta_et -0.3334856E+00 Pxc 0.7537206E+01 Qxc -0.4931237E+01 3,-1 13 3 -1 0.758464 1.731299 0.848568 Rho 0.3367414E+00 |GRAD(Rho)| 0.5221117E-15 GRAD(Rho)x 0.1217186E-17 GRAD(Rho)y 0.2757564E-15 GRAD(Rho)z 0.4433481E-15 Laplacian -0.1730797E+01 (-1/4)Del**2(Rho)) 0.4326994E+00 Diamond 0.6427986E+01 Metallicity -0.6489249E+01 Ellipticity 0.1491379E-01 Gb(Abramov) 0.1795161E+00 Vb(Abramov) -0.7917315E+00 Hb(Abramov) -0.6122154E+00 Ex_ueg -0.1730269E+00 Ec_ueg -0.2138401E-01 Delta_ex 0.1758461E+00 Delta_ec 0.6037704E-01 Delta_et -0.1463520E+01 Pxc 0.8091417E+01 Qxc 0.2912467E+01 3,-1 1 2 3 4 5 6 9 8 12 11 13 10 1 1 1 1 2 5 2 3 4 5 6 7 1.660600 1.515097 1.508544 1.660113 0.978507 0.978519 1.661338 1.515203 1.508643 1.660857 0.978739 0.978750 20 19 20 20 17 17 1 2 3 4 5 6 7 P O O O O H H 1.7314 -0.7613 -0.9305 -0.9471 -0.7612 0.3342 0.3344 2.7067 1.8642 1.8950 1.9013 1.8641 0.5715 0.5714 7.7416 4.8562 4.9984 5.0091 4.8561 0.0943 0.0942 0.8203 0.0409 0.0370 0.0367 0.0409 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 P O O O O H H 1.972457 -0.580567 -1.007275 -1.007339 -0.580517 0.101526 0.101714 1.599350 -0.745424 -0.974499 -0.940187 -0.745284 0.402903 0.403142 1.372399 -0.734178 -0.839624 -0.821831 -0.841556 0.403004 0.461786 3.30026441 2.81697997 -9.17446339 10.14878810 1.81408482 3.69087879 9.42466368 6.11390103 -0.66645436 -7.92798585 -37.0258 35.5630 6.7196 -48.8817 -3.1917 -46.8166 Oct30-2023 18:43:46 Nodes: 1 Procs: 1 Oct30-2023 18:43:47 Nodes: 1 Procs: 1 0 Oct30-2023 18:43:47 Nodes: 1 Procs: 1 Oct30-2023 18:43:47 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Oct30-2023 18:43:48 Nodes: 1 Procs: 1 Oct30-2023 18:43:48 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Oct30-2023 18:43:49 Nodes: 1 Procs: 28 *** (NO TITLE) *** -1 -1.72047962 -1.72047967 GEOMETRY CONVERGED