ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 16:24:51 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.36 0.01 0.40 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 Mar07-2024 16:24:51 Nodes: 1 Procs: 1 Mar07-2024 16:24:51 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 16:24:52 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.32 0.04 1.41 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Mar07-2024 16:24:51 Nodes: 1 Procs: 1 Mar07-2024 16:24:51 Nodes: 1 Procs: 1 0 Mar07-2024 16:24:52 Nodes: 1 Procs: 1 Mar07-2024 16:24:53 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 16:24:54 Hydrogen (TZP) kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.45 0.03 0.51 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 Mar07-2024 16:24:51 Nodes: 1 Procs: 1 Mar07-2024 16:24:51 Nodes: 1 Procs: 1 0 Mar07-2024 16:24:52 Nodes: 1 Procs: 1 Mar07-2024 16:24:53 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar07-2024 16:24:54 Nodes: 1 Procs: 1 Mar07-2024 16:24:54 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 16:24:55 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 495.6751999999999 AuxInfo=1/1/N:3;7;1;2;5;8;9;10;4;6/rA:12nOO1OWO1WOO1OO1HH/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;s3;/rC:-.1161,1.1965,.0155;-2.4296,-1.1982,1.2147;-2.6078,1.391,.2359;1.5765,.3007,-.0385;2.2031,.7941,-1.6056;-1.5765,-.3007,-.0385;2.6078,-1.391,.2359;-2.2031,-.7941,-1.6056;.1161,-1.1965,.0155;2.4296,1.1982,1.2147;1.9504,-2.1156,.1789;-1.9504,2.1156,.1789;/R:/0/N:3,2,8,7,5,10,1,9,6,4/E:(1,4)(2,3,5,6)(7,8)(9,10)/CRV:2.1,3.1,5.1,6.1 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.O ADF 2019 Mar07-2024 16:24:54 1 1 Oxygen TZP 1s t21.W ADF 2019 Mar07-2024 16:24:53 1 1 Tungsten TZP 4d t21.H ADF 2019 Mar07-2024 16:24:51 1 1 Hydrogen TZP 1 1 -3.61662009 0.01876810 0.00100000 F 0.00549862 0.00066667 F 0.01876810 0.00549862 0.01306720 0.01000000 F 0.00440632 0.00666667 T Cartesian 495.6751999999999 AuxInfo=1/1/N:3;7;1;2;5;8;9;10;4;6/rA:12nOO1OWO1WOO1OO1HH/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;s3;/rC:-.111,1.1959,.0138;-2.4308,-1.1975,1.2137;-2.6124,1.3902,.2353;1.5768,.2928,-.037;2.2074,.7939,-1.6025;-1.5768,-.2928,-.037;2.6124,-1.3902,.2353;-2.2074,-.7939,-1.6025;.111,-1.1959,.0138;2.4308,1.1975,1.2137;1.9635,-2.121,.1775;-1.9635,2.121,.1775;/R:/0/N:3,2,8,7,5,10,1,9,6,4/E:(1,4)(2,3,5,6)(7,8)(9,10)/CRV:2.1,3.1,5.1,6.1 2 2 -3.61688320 0.00988123 0.00100000 F 0.00301139 0.00066667 F 0.00988123 0.00301139 0.01530787 0.01000000 F 0.00532864 0.00666667 T Cartesian 495.6751999999999 AuxInfo=1/1/N:3;7;1;2;5;8;9;10;4;6/rA:12nOO1OWO1WOO1OO1HH/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;s3;/rC:-.1086,1.1966,.01;-2.4263,-1.196,1.2146;-2.6129,1.388,.2343;1.5751,.2845,-.035;2.2103,.7928,-1.5974;-1.5751,-.2845,-.035;2.6129,-1.388,.2343;-2.2103,-.7928,-1.5974;.1086,-1.1966,.01;2.4263,1.196,1.2146;1.9788,-2.1313,.1744;-1.9788,2.1313,.1744;/R:/0/N:3,2,8,7,5,10,1,9,6,4/E:(1,4)(2,3,5,6)(7,8)(9,10)/CRV:2.1,3.1,5.1,6.1 3 3 -3.61704835 0.00353635 0.00100000 F 0.00111073 0.00066667 F 0.00353635 0.00111073 0.01103499 0.01000000 F 0.00425396 0.00666667 T Cartesian 495.6751999999999 AuxInfo=1/1/N:3;7;1;2;5;8;9;10;4;6/rA:12nOO1OWO1WOO1OO1HH/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;s3;/rC:-.1106,1.1971,.0055;-2.4189,-1.192,1.2186;-2.6121,1.3866,.2346;1.5731,.281,-.0353;2.2104,.7897,-1.5967;-1.5731,-.281,-.0353;2.6121,-1.3866,.2346;-2.2104,-.7897,-1.5967;.1106,-1.1971,.0055;2.4189,1.192,1.2186;1.9898,-2.1393,.1742;-1.9898,2.1393,.1742;/R:/0/N:3,2,8,7,5,10,1,9,6,4/E:(1,4)(2,3,5,6)(7,8)(9,10)/CRV:2.1,3.1,5.1,6.1 4 4 -3.61709529 0.00229785 0.00100000 F 0.00074252 0.00066667 F 0.00229785 0.00074252 0.01046836 0.01000000 F 0.00430365 0.00666667 T Cartesian 495.6751999999999 AuxInfo=1/1/N:3;7;1;2;5;8;9;10;4;6/rA:12nOO1OWO1WOO1OO1HH/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;s3;/rC:-.1133,1.1968,.0016;-2.4107,-1.1866,1.2242;-2.6136,1.3869,.2351;1.5715,.2783,-.036;2.2104,.7873,-1.5966;-1.5715,-.2783,-.036;2.6136,-1.3869,.2351;-2.2104,-.7873,-1.5966;.1133,-1.1968,.0016;2.4107,1.1866,1.2242;2.0003,-2.1466,.1727;-2.0003,2.1466,.1727;/R:/0/N:3,2,8,7,5,10,1,9,6,4/E:(1,4)(2,3,5,6)(7,8)(9,10)/CRV:2.1,3.1,5.1,6.1 5 5 -3.61710420 0.00165210 0.00100000 F 0.00063616 0.00066667 T 0.00165210 0.00063616 0.00646644 0.01000000 T 0.00338620 0.00666667 T Cartesian 495.6751999999999 AuxInfo=1/1/N:3;7;1;2;5;8;9;10;4;6/rA:12nOO1OWO1WOO1OO1HH/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;s3;/rC:-.115,1.1962,.0006;-2.405,-1.1816,1.2298;-2.6165,1.3889,.2339;1.5706,.2762,-.0355;2.2115,.7887,-1.5941;-1.5706,-.2762,-.0355;2.6165,-1.3889,.2339;-2.2115,-.7887,-1.5941;.115,-1.1962,.0006;2.405,1.1816,1.2298;2.0058,-2.15,.1662;-2.0058,2.15,.1662;/R:/0/N:3,2,8,7,5,10,1,9,6,4/E:(1,4)(2,3,5,6)(7,8)(9,10)/CRV:2.1,3.1,5.1,6.1 6 6 -3.61710048 0.00105806 0.00100000 F 0.00035539 0.00066667 T 0.00105806 0.00035539 0.00836690 0.01000000 T 0.00328559 0.00666667 T Cartesian 495.6751999999999 AuxInfo=1/1/N:3;7;1;2;5;8;9;10;4;6/rA:12nOO1OWO1WOO1OO1HH/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;s3;/rC:-.1161,1.1961,.0009;-2.4015,-1.1768,1.2354;-2.6188,1.3907,.2311;1.5699,.275,-.0342;2.213,.7928,-1.5902;-1.5699,-.275,-.0342;2.6188,-1.3907,.2311;-2.213,-.7928,-1.5902;.1161,-1.1961,.0009;2.4015,1.1768,1.2354;2.007,-2.1506,.1578;-2.007,2.1506,.1578;/R:/0/N:3,2,8,7,5,10,1,9,6,4/E:(1,4)(2,3,5,6)(7,8)(9,10)/CRV:2.1,3.1,5.1,6.1 7 7 CONVERGED -3.61709110 0.00023756 0.00100000 T 0.00011134 0.00066667 T 0.00023756 0.00011134 0.00589927 0.01000000 T 0.00260604 0.00666667 T C(2) -2 O O O W O W O O O O H H 15.99491400 15.99491400 15.99491400 183.95093200 15.99491400 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 346.02 39.30 405.53 1.200294 17.001 26.221 59.376 142.554 187.805 200.493 208.959 247.826 248.167 263.890 285.357 294.896 308.266 310.399 373.264 384.783 435.904 534.426 537.440 546.729 650.725 675.328 815.017 815.190 844.919 847.107 900.473 914.344 3642.046 3643.139 O O O W O W O O O O H H 0.007 0.009 0.040 -0.115 -0.233 -0.243 0.020 -0.053 0.380 -0.004 0.002 -0.004 -0.111 -0.301 -0.146 0.004 -0.002 -0.004 -0.020 0.053 0.380 0.111 0.301 -0.146 -0.007 -0.009 0.040 0.115 0.233 -0.243 0.009 0.036 0.314 -0.009 -0.036 0.314 0.003 -0.012 0.491 0.239 0.037 0.140 -0.023 0.025 -0.255 0.002 0.000 0.034 -0.249 -0.054 -0.081 0.002 0.000 -0.034 -0.023 0.025 0.255 -0.249 -0.054 0.081 0.003 -0.012 -0.491 0.239 0.037 -0.140 0.055 0.005 -0.197 0.055 0.005 0.197 -0.001 -0.002 0.356 -0.274 0.027 -0.146 -0.060 0.013 -0.308 -0.005 -0.002 0.020 -0.362 0.031 -0.116 0.005 0.002 0.020 0.060 -0.013 -0.308 0.362 -0.031 -0.116 0.001 0.002 0.356 0.274 -0.027 -0.146 0.044 -0.013 -0.171 -0.044 0.013 -0.171 -0.117 0.039 -0.012 0.313 0.024 0.067 -0.207 -0.106 0.041 -0.134 -0.089 -0.005 -0.237 -0.030 -0.030 0.134 0.089 -0.005 0.207 0.106 0.041 0.237 0.030 -0.030 0.117 -0.039 -0.012 -0.313 -0.024 0.067 0.470 -0.085 -0.117 -0.470 0.085 -0.117 -0.002 -0.095 0.007 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Laplacian 0.4819361E+00 (-1/4)Del**2(Rho)) -0.1204840E+00 Diamond 0.8577067E+00 Metallicity 0.4861731E+01 Ellipticity 0.1265850E+00 Gb(Abramov) 0.1779495E+00 Vb(Abramov) -0.2354149E+00 Hb(Abramov) -0.5746547E-01 Ex_ueg -0.4938391E-01 Ec_ueg -0.7269502E-02 Delta_ex -0.5040565E-01 Delta_ec 0.1313485E-01 Delta_et -0.1723931E+00 Pxc 0.6793300E+01 Qxc -0.3837552E+01 3,-1 19 3 -1 1.917674 0.554827 -0.875878 Rho 0.2292793E+00 |GRAD(Rho)| 0.7418090E-15 GRAD(Rho)x -0.4131894E-15 GRAD(Rho)y -0.5963654E-15 GRAD(Rho)z 0.1546072E-15 Laplacian 0.8251811E+00 (-1/4)Del**2(Rho)) -0.2062953E+00 Diamond 0.2776441E+01 Metallicity 0.7172525E+01 Ellipticity 0.1569581E-01 Gb(Abramov) 0.3841398E+00 Vb(Abramov) -0.5619844E+00 Hb(Abramov) -0.1778446E+00 Ex_ueg -0.1036426E+00 Ec_ueg -0.1370117E-01 Delta_ex -0.9859901E-01 Delta_ec 0.1861808E-01 Delta_et -0.2580168E+00 Pxc 0.7564505E+01 Qxc -0.5295875E+01 3,-1 20 3 -1 2.018099 0.760387 0.653974 Rho 0.2266576E+00 |GRAD(Rho)| 0.5939813E-15 GRAD(Rho)x 0.1966201E-15 GRAD(Rho)y 0.3006493E-15 GRAD(Rho)z 0.4730374E-15 Laplacian 0.8396297E+00 (-1/4)Del**2(Rho)) -0.2099074E+00 Diamond 0.2773503E+01 Metallicity 0.6915272E+01 Ellipticity 0.2733813E-01 Gb(Abramov) 0.3818661E+00 Vb(Abramov) -0.5538248E+00 Hb(Abramov) -0.1719587E+00 Ex_ueg -0.1020655E+00 Ec_ueg -0.1352167E-01 Delta_ex -0.9995353E-01 Delta_ec 0.1887638E-01 Delta_et -0.2609119E+00 Pxc 0.7548288E+01 Qxc -0.5295165E+01 3,-1 21 3 -1 -0.803968 0.496253 -0.014277 Rho 0.1081191E+00 |GRAD(Rho)| 0.1191122E-11 GRAD(Rho)x 0.5013778E-12 GRAD(Rho)y -0.1080368E-11 GRAD(Rho)z 0.1403739E-13 Laplacian 0.3953067E+00 (-1/4)Del**2(Rho)) -0.9882668E-01 Diamond 0.5327028E+00 Metallicity 0.4277430E+01 Ellipticity 0.9310780E-01 Gb(Abramov) 0.1363385E+00 Vb(Abramov) -0.1738503E+00 Hb(Abramov) -0.3751181E-01 Ex_ueg -0.3804126E-01 Ec_ueg -0.5819448E-02 Delta_ex -0.3911906E-01 Delta_ec 0.1062734E-01 Delta_et -0.1337375E+00 Pxc 0.6536918E+01 Qxc -0.3680984E+01 3,-1 22 3 -1 -2.018099 -0.760387 0.653974 Rho 0.2266576E+00 |GRAD(Rho)| 0.3725340E-15 GRAD(Rho)x 0.5410169E-16 GRAD(Rho)y 0.1673466E-15 GRAD(Rho)z -0.3284048E-15 Laplacian 0.8396297E+00 (-1/4)Del**2(Rho)) -0.2099074E+00 Diamond 0.2773503E+01 Metallicity 0.6915272E+01 Ellipticity 0.2733813E-01 Gb(Abramov) 0.3818661E+00 Vb(Abramov) -0.5538248E+00 Hb(Abramov) -0.1719587E+00 Ex_ueg -0.1020655E+00 Ec_ueg -0.1352167E-01 Delta_ex -0.9995353E-01 Delta_ec 0.1887638E-01 Delta_et -0.2609119E+00 Pxc 0.7548288E+01 Qxc -0.5295165E+01 3,-1 23 3 -1 -1.917674 -0.554827 -0.875878 Rho 0.2292793E+00 |GRAD(Rho)| 0.1071140E-14 GRAD(Rho)x -0.2715113E-15 GRAD(Rho)y -0.3521489E-15 GRAD(Rho)z -0.9744809E-15 Laplacian 0.8251811E+00 (-1/4)Del**2(Rho)) -0.2062953E+00 Diamond 0.2776441E+01 Metallicity 0.7172525E+01 Ellipticity 0.1569581E-01 Gb(Abramov) 0.3841398E+00 Vb(Abramov) -0.5619844E+00 Hb(Abramov) -0.1778446E+00 Ex_ueg -0.1036426E+00 Ec_ueg -0.1370117E-01 Delta_ex -0.9859901E-01 Delta_ec 0.1861808E-01 Delta_et -0.2580168E+00 Pxc 0.7564505E+01 Qxc -0.5295875E+01 3,-1 24 3 -1 -2.145824 1.976401 0.173889 Rho 0.3373352E+00 |GRAD(Rho)| 0.5899884E-12 GRAD(Rho)x -0.4727198E-12 GRAD(Rho)y 0.3524972E-12 GRAD(Rho)z -0.1918481E-13 Laplacian -0.1700900E+01 (-1/4)Del**2(Rho)) 0.4252249E+00 Diamond 0.6335717E+01 Metallicity -0.6622732E+01 Ellipticity 0.9139188E-02 Gb(Abramov) 0.1858752E+00 Vb(Abramov) -0.7969753E+00 Hb(Abramov) -0.6111001E+00 Ex_ueg -0.1734339E+00 Ec_ueg -0.2142825E-01 Delta_ex 0.1729094E+00 Delta_ec 0.5936725E-01 Delta_et -0.1439954E+01 Pxc 0.8093703E+01 Qxc 0.2912539E+01 3,-1 25 3 -1 2.145824 -1.976401 0.173889 Rho 0.3373352E+00 |GRAD(Rho)| 0.4519821E-15 GRAD(Rho)x -0.3208222E-16 GRAD(Rho)y 0.4477010E-15 GRAD(Rho)z 0.5312638E-16 Laplacian -0.1700900E+01 (-1/4)Del**2(Rho)) 0.4252249E+00 Diamond 0.6335717E+01 Metallicity -0.6622732E+01 Ellipticity 0.9139189E-02 Gb(Abramov) 0.1858752E+00 Vb(Abramov) -0.7969753E+00 Hb(Abramov) -0.6111001E+00 Ex_ueg -0.1734339E+00 Ec_ueg -0.2142825E-01 Delta_ex 0.1729094E+00 Delta_ec 0.5936725E-01 Delta_et -0.1439954E+01 Pxc 0.8093703E+01 Qxc 0.2912539E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 14 21 22 17 24 19 18 13 20 23 15 25 1 1 2 3 3 4 4 4 4 6 6 7 4 6 6 6 12 5 7 9 10 8 9 11 1.921531 2.068506 1.765439 1.986229 0.978296 1.761548 1.986229 2.068506 1.765439 1.761548 1.921531 0.978296 1.921869 2.068571 1.765457 1.987339 0.978365 1.761295 1.987336 2.068574 1.765457 1.761298 1.921872 0.978365 23 25 22 23 16 21 23 25 23 21 23 16 1 2 3 4 5 6 7 8 9 10 11 12 O O O W O W O O O O H H -1.0182 -0.8642 -0.8436 2.2756 -0.8638 2.2756 -0.8436 -0.8638 -1.0182 -0.8642 0.3141 0.3141 1.9375 1.9527 1.8800 2.1370 1.9530 2.1370 1.8800 1.9530 1.9375 1.9527 0.5740 0.5740 5.0474 4.8801 4.9320 6.1546 4.8786 6.1546 4.9320 4.8786 5.0474 4.8801 0.1119 0.1119 0.0333 0.0314 0.0316 3.4061 0.0322 3.4061 0.0316 0.0322 0.0333 0.0314 0.0000 0.0000 0.0000 0.0000 0.0000 14.0267 0.0000 14.0267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 O O O W O W O O O O H H -0.992101 -0.920921 -0.640130 2.405406 -0.920149 2.405406 -0.640130 -0.920149 -0.992101 -0.920921 0.067894 0.067894 -0.766876 -0.807259 -0.856461 1.907013 -0.812561 1.907013 -0.856461 -0.812561 -0.766876 -0.807259 0.336144 0.336144 -0.999586 -0.762958 -0.937098 1.967437 -0.774379 1.967437 -0.937098 -0.774379 -0.999586 -0.762958 0.506585 0.506585 -0.00000000 -0.00000000 0.80832007 0.80832007 -35.83559655 -13.55625052 0.00000000 22.54525867 0.00000000 13.29033789 -68.4307 88.8028 -24.1020 -86.9606 -7.7356 -98.4261 Mar07-2024 16:24:51 Nodes: 1 Procs: 1 Mar07-2024 16:24:51 Nodes: 1 Procs: 1 0 Mar07-2024 16:24:52 Nodes: 1 Procs: 1 Mar07-2024 16:24:53 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar07-2024 16:24:54 Nodes: 1 Procs: 1 Mar07-2024 16:24:54 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar07-2024 16:24:55 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -3.61662009 -3.61688320 -3.61704835 -3.61709529 -3.61710420 -3.61710048 -3.61709110 GEOMETRY CONVERGED