ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar01-2024 05:34:29 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.62 0.03 0.69 1 2 3 1 2 3 1 2 3 4 2.000 0.000 0.000 3.000 0.000 0.000 10.000 0.000 0.000 0.000 -14.453 3.868 46.848 -5.206 2.716 28.135 -40.711 6.242 57.060 417.392 S S S P P P D D D D D S P P S D P S D D 1 1 1 2 2 2 3 3 3 4 10.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -40.7110 -14.4532 -5.2063 2.7160 3.8682 6.2422 28.1350 46.8475 57.0600 417.3918 1 As 0.0000 2.0000 3.0000 10.0000 0.0000 Mar01-2024 05:34:29 Nodes: 1 Procs: 1 Mar01-2024 05:34:29 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar01-2024 05:34:30 Arsenic (TZP, 3p frozen) kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.43 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 Mar01-2024 05:34:29 Nodes: 1 Procs: 1 Mar01-2024 05:34:29 Nodes: 1 Procs: 1 0 Mar01-2024 05:34:30 Nodes: 1 Procs: 1 Mar01-2024 05:34:30 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar01-2024 05:34:31 Arsenic (TZP, 3p frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 138.9192 AuxInfo=1/0/N:1,2,3,4,5/E:(2,3,4,5)/CRV:1.4,2.1,3.1,4.1,5.1/rA:5nAs4O1O1O1O1/rB:s1;s1;s1;s1;/rC:0,0,.7504;.7457,1.2916,1.2774;0,0,-.8315;.7457,-1.2916,1.2774;-1.4914,0,1.2774; 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.As ADF 2019 Mar01-2024 05:34:29 1 1 Arsenic TZP 3p t21.O ADF 2019 Mar01-2024 05:34:30 1 1 Oxygen TZP 1s 1 1 -1.43053695 0.26587070 0.00100000 F 0.13761120 0.00066667 F 0.26587070 0.13761120 0.11863891 0.01000000 F 0.06110393 0.00666667 F Cartesian 138.9192 AuxInfo=1/0/N:1,2,3,4,5/E:(2,3,4,5)/CRV:1.4,2.1,3.1,4.1,5.1/rA:5nAs4O1O1O1O1/rB:s1;s1;s1;s1;/rC:0,0,.7498;.8014,1.388,1.3172;0,0,-.9501;.8014,-1.388,1.3172;-1.6028,0,1.3172; 2 2 -1.49929407 0.04073789 0.00100000 F 0.02098649 0.00066667 F 0.04073789 0.02098649 0.02114240 0.01000000 F 0.01099633 0.00666667 F Cartesian 138.9192 AuxInfo=1/0/N:1,2,3,4,5/E:(2,3,4,5)/CRV:1.4,2.1,3.1,4.1,5.1/rA:5nAs4O1O1O1O1/rB:s1;s1;s1;s1;/rC:0,0,.7501;.8115,1.4055,1.3241;0,0,-.9713;.8115,-1.4055,1.3241;-1.6229,0,1.3241; 3 3 -1.50196405 0.01392580 0.00100000 F 0.00715866 0.00066667 F 0.01392580 0.00715866 0.01096196 0.01000000 F 0.00569272 0.00666667 T Cartesian 138.9192 AuxInfo=1/0/N:1,2,3,4,5/E:(2,3,4,5)/CRV:1.4,2.1,3.1,4.1,5.1/rA:5nAs4O1O1O1O1/rB:s1;s1;s1;s1;/rC:0,0,.7502;.8167,1.4145,1.3277;0,0,-.9822;.8167,-1.4145,1.3277;-1.6334,0,1.3277; 4 4 -1.50247941 0.00131936 0.00100000 F 0.00067040 0.00066667 F 0.00131936 0.00067040 0.00212188 0.01000000 T 0.00111204 0.00666667 T Cartesian 138.9192 AuxInfo=1/0/N:1,2,3,4,5/E:(2,3,4,5)/CRV:1.4,2.1,3.1,4.1,5.1/rA:5nAs4O1O1O1O1/rB:s1;s1;s1;s1;/rC:0,0,.7503;.8177,1.4163,1.3284;0,0,-.9844;.8177,-1.4163,1.3284;-1.6354,0,1.3284; 5 5 -1.50251704 0.00105794 0.00100000 F 0.00055269 0.00066667 T 0.00105794 0.00055269 0.00028622 0.01000000 T 0.00015267 0.00666667 T Cartesian 138.9192 AuxInfo=1/0/N:1,2,3,4,5/E:(2,3,4,5)/CRV:1.4,2.1,3.1,4.1,5.1/rA:5nAs4O1O1O1O1/rB:s1;s1;s1;s1;/rC:0,0,.7503;.8176,1.4161,1.3283;0,0,-.9841;.8176,-1.4161,1.3283;-1.6351,0,1.3283; 6 6 CONVERGED -1.50251308 0.00074784 0.00100000 T 0.00038573 0.00066667 T 0.00074784 0.00038573 0.00066716 0.01000000 T 0.00034972 0.00666667 T C(3V) -3 As O O O O 74.92159600 15.99491400 15.99491400 15.99491400 15.99491400 45.93 14.40 63.09 0.273916 272.942 272.942 336.430 336.430 336.845 703.803 719.363 719.901 719.901 As O O O O -0.000 0.000 0.000 -0.354 0.287 -0.204 0.499 -0.039 -0.000 -0.310 -0.287 -0.267 0.165 0.038 0.471 0.000 0.000 0.000 -0.261 -0.022 0.426 -0.039 -0.499 0.000 0.313 0.023 -0.389 -0.013 0.498 -0.036 0.086 0.237 -0.000 0.163 0.084 0.251 -0.193 -0.532 -0.000 -0.426 -0.129 -0.164 0.053 -0.533 -0.087 -0.237 0.086 0.000 0.470 -0.303 -0.045 0.532 -0.193 0.000 0.256 0.287 -0.195 -0.148 -0.193 0.240 0.000 0.000 0.252 0.128 0.221 -0.476 -0.000 -0.000 0.247 0.128 -0.221 -0.476 -0.255 -0.000 -0.476 0.000 -0.000 0.000 -0.236 -0.408 -0.167 0.000 -0.000 0.499 -0.236 0.408 -0.167 0.472 0.000 -0.167 0.000 0.000 0.238 -0.132 -0.229 -0.091 0.000 0.000 -0.842 -0.132 0.229 -0.091 0.265 0.000 -0.091 0.000 0.238 -0.000 -0.325 -0.560 -0.229 0.000 0.002 0.000 0.325 -0.559 0.229 -0.001 0.003 0.000 -0.238 0.000 0.000 0.184 0.324 0.132 -0.002 0.000 -0.000 0.185 -0.326 0.133 0.748 0.000 -0.265 272.942169 272.942169 336.429746 336.429746 336.844851 703.803052 719.362957 719.900603 719.900603 0.009063 0.009063 1674.069755 1674.069755 1682.769070 0.000225 2262.524994 2264.238943 2264.238943 0.000620 0.000620 141.171168 141.171168 142.079855 0.000040 407.961825 408.576010 408.576010 1.000000 298.150000 458.1457 458.1457 458.1521 3 C(3V 298.15 40.698 23.884 7.992 72.574 0.889 0.889 7.864 9.641 2.981 2.981 11.452 17.413 138.9192 AuxInfo=1/0/N:1,2,3,4,5/E:(2,3,4,5)/CRV:1.4,2.1,3.1,4.1,5.1/rA:5nAs4O1O1O1O1/rB:s1;s1;s1;s1;/rC:0,0,.7503;.8176,1.4161,1.3283;0,0,-.9841;.8176,-1.4161,1.3283;-1.6351,0,1.3283; 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 2 3 4 5 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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 2.000 0.000 0.000 0.000 0.000 4.000 4.000 4.000 4.000 4.000 4.000 4.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -39.158 -22.058 -19.939 -11.048 -7.430 -4.902 1.106 2.530 5.711 5.922 9.527 12.329 17.559 20.125 26.784 35.488 -3.932 16.038 33.339 37.738 118.040 -39.150 -39.058 -19.939 -7.430 -5.068 -4.902 -3.932 2.531 5.711 9.528 11.362 14.184 16.039 17.560 20.124 26.784 33.340 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A2 A2 A2 A2 A2 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 A1 E1 E1 A1 E1 A1 A1 E1 A1 E1 A1 E1 A2 E1 A1 A1 E1 A1 E1 A1 A1 E1 E1 A1 E1 A2 E1 A1 E1 E1 A1 A1 E1 A2 E1 E1 E1 A1 A2 E1 A1 E1 A1 A1 E1 E1 A1 A1 E1 A1 E1 A1 E1 E1 E1 A2 A1 A1 E1 A1 E1 E1 E1 A1 A1 A1 E1 1 1 2 2 3 3 4 4 5 5 6 6 1 7 7 8 8 9 9 10 11 10 11 12 12 2 13 13 14 15 14 15 16 3 17 18 19 16 4 20 17 21 18 19 22 23 20 21 24 22 25 23 26 27 28 5 24 25 29 26 30 31 32 27 28 29 33 2.00 4.00 4.00 2.00 4.00 2.00 2.00 4.00 2.00 4.00 2.00 4.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -39.1583 -39.1501 -39.0582 -22.0578 -19.9395 -19.9391 -11.0481 -7.4300 -7.4300 -5.0684 -4.9023 -4.9022 -3.9324 -3.9323 1.1060 2.5304 2.5310 5.7106 5.7110 5.9216 9.5272 9.5276 11.3620 12.3292 14.1836 16.0382 16.0391 17.5594 17.5597 20.1242 20.1249 26.7838 26.7841 33.3391 33.3396 33.7413 35.4874 35.4879 37.7382 37.7385 43.5700 43.5785 45.5201 49.0070 49.0112 52.8416 53.8991 65.1199 65.1205 66.7270 73.9309 77.1670 77.1810 112.2276 118.0400 118.0401 118.9249 122.0083 122.0088 129.7770 129.7777 435.8620 438.0975 438.1323 903.4685 915.4076 915.4107 0.00000000005191 0.00003385367700 0.00001223084639 1 2 3 4 5 33 8 8 8 8 0.000000 0.000000 0.750270 0.817569 1.416071 1.328323 0.000000 0.000000 -0.984079 0.817569 -1.416071 1.328323 -1.635138 0.000000 1.328323 1 3 -3 0.000000 0.000000 0.750270 Rho 0.4276084E+05 3,-3 2 3 -3 0.817569 1.416071 1.328323 Rho 0.3190504E+03 3,-3 3 3 -3 0.000000 0.000000 -0.984079 Rho 0.3190504E+03 3,-3 4 3 -3 0.817569 -1.416071 1.328323 Rho 0.3190505E+03 3,-3 5 3 -3 -1.635138 0.000000 1.328323 Rho 0.3190505E+03 3,-3 6 3 -1 -0.788673 0.000000 1.029128 Rho 0.1716147E+00 |GRAD(Rho)| 0.1202482E-15 GRAD(Rho)x 0.1075529E-15 GRAD(Rho)y 0.3350519E-18 GRAD(Rho)z -0.5377643E-16 Laplacian 0.4264032E+00 (-1/4)Del**2(Rho)) -0.1066008E+00 Diamond 0.1001927E+01 Metallicity 0.8564797E+01 Ellipticity 0.6321884E-04 Gb(Abramov) 0.2232362E+00 Vb(Abramov) -0.3398716E+00 Hb(Abramov) -0.1166354E+00 Ex_ueg -0.7043543E-01 Ec_ueg -0.9841240E-02 Delta_ex -0.4723127E-01 Delta_ec 0.1025052E-01 Delta_et -0.1382355E+00 Pxc 0.7157171E+01 Qxc -0.4607694E+01 3,-1 7 3 -1 0.394337 -0.683011 1.029128 Rho 0.1716147E+00 |GRAD(Rho)| 0.1190492E-14 GRAD(Rho)x -0.5724587E-15 GRAD(Rho)y 0.9749146E-15 GRAD(Rho)z -0.3729655E-15 Laplacian 0.4264032E+00 (-1/4)Del**2(Rho)) -0.1066008E+00 Diamond 0.1001927E+01 Metallicity 0.8564797E+01 Ellipticity 0.6321884E-04 Gb(Abramov) 0.2232362E+00 Vb(Abramov) -0.3398716E+00 Hb(Abramov) -0.1166354E+00 Ex_ueg -0.7043543E-01 Ec_ueg -0.9841240E-02 Delta_ex -0.4723127E-01 Delta_ec 0.1025052E-01 Delta_et -0.1382355E+00 Pxc 0.7157171E+01 Qxc -0.4607694E+01 3,-1 8 3 -1 -0.000000 -0.000000 -0.086235 Rho 0.1715846E+00 |GRAD(Rho)| 0.7980092E-16 GRAD(Rho)x 0.3649927E-18 GRAD(Rho)y -0.6695173E-18 GRAD(Rho)z -0.7979728E-16 Laplacian 0.4265427E+00 (-1/4)Del**2(Rho)) -0.1066357E+00 Diamond 0.1001618E+01 Metallicity 0.8559491E+01 Ellipticity 0.2891465E-11 Gb(Abramov) 0.2232150E+00 Vb(Abramov) -0.3397943E+00 Hb(Abramov) -0.1165793E+00 Ex_ueg -0.7041896E-01 Ec_ueg -0.9839274E-02 Delta_ex -0.4724109E-01 Delta_ec 0.1024801E-01 Delta_et -0.1381809E+00 Pxc 0.7156926E+01 Qxc -0.4609783E+01 3,-1 9 3 -1 0.394337 0.683011 1.029128 Rho 0.1716147E+00 |GRAD(Rho)| 0.8812542E-13 GRAD(Rho)x 0.8260059E-13 GRAD(Rho)y 0.2834191E-13 GRAD(Rho)z -0.1183081E-13 Laplacian 0.4264032E+00 (-1/4)Del**2(Rho)) -0.1066008E+00 Diamond 0.1001927E+01 Metallicity 0.8564797E+01 Ellipticity 0.6321884E-04 Gb(Abramov) 0.2232362E+00 Vb(Abramov) -0.3398716E+00 Hb(Abramov) -0.1166354E+00 Ex_ueg -0.7043543E-01 Ec_ueg -0.9841240E-02 Delta_ex -0.4723127E-01 Delta_ec 0.1025052E-01 Delta_et -0.1382355E+00 Pxc 0.7157171E+01 Qxc -0.4607694E+01 3,-1 1 2 3 4 9 8 7 6 1 1 1 1 2 3 4 5 1.734307 1.734349 1.734307 1.734307 1.734309 1.734349 1.734307 1.734306 20 21 20 20 1 2 3 4 5 As O O O O 1.4072 -1.1018 -1.1019 -1.1018 -1.1018 1.0787 1.9173 1.9172 1.9173 1.9173 1.9035 5.1624 5.1625 5.1624 5.1624 10.6105 0.0221 0.0221 0.0221 0.0221 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 As O O O O 2.163855 -1.290929 -1.291046 -1.290929 -1.290952 1.774054 -1.193461 -1.193655 -1.193461 -1.193477 1.924076 -1.201219 -1.277259 -1.201219 -1.244380 0.00000000 0.00000000 -10.80832233 10.80832233 3.01361220 0.00000000 0.00000000 3.01361220 0.00000000 -6.02722441 -23.4343 38.4237 16.9300 -51.0250 -21.7799 -40.8855 Mar01-2024 05:34:29 Nodes: 1 Procs: 1 Mar01-2024 05:34:29 Nodes: 1 Procs: 1 0 Mar01-2024 05:34:30 Nodes: 1 Procs: 1 Mar01-2024 05:34:30 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar01-2024 05:34:31 Nodes: 1 Procs: 28 *** (NO TITLE) *** -3 -1.43053695 -1.49929407 -1.50196405 -1.50247941 -1.50251704 -1.50251308 GEOMETRY CONVERGED