ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb09-2023 15:25:11 Molybdenum (TZP, 3d frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 159.9376 AuxInfo=1/0/N:1;2;3;4;5/rA:5nMoO1O1O1O1/rB:s1;s1;s1;s1;/rC:;-1.1662,1.1662,1.1662;1.1662,-1.1662,1.1662;-1.1662,-1.1662,-1.1662;1.1662,1.1662,-1.1662;/R:/0/N:1,2,3,4,5/E:(2,3,4,5)/CRV:2.1,3.1,4.1,5.1 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.Mo ADF 2019 Feb09-2023 15:25:09 1 1 Molybdenum TZP 3d t21.O ADF 2019 Feb09-2023 15:25:10 1 1 Oxygen TZP 1s 1 1 -1.64745386 0.10896815 0.00100000 F 0.09746408 0.00066667 F 0.10896815 0.09746408 0.06831648 0.01000000 F 0.06110412 0.00666667 F Cartesian 159.9376 AuxInfo=1/0/N:1;2;3;4;5/rA:5nMoO1O1O1O1/rB:s1;s1;s1;s1;/rC:;-1.0979,1.0979,1.0979;1.0979,-1.0979,1.0979;-1.0979,-1.0979,-1.0979;1.0979,1.0979,-1.0979;/R:/0/N:1,2,3,4,5/E:(2,3,4,5)/CRV:2.1,3.1,4.1,5.1 2 2 -1.72132618 0.06694437 0.00100000 F 0.05987687 0.00066667 F 0.06694437 0.05987687 0.10882895 0.01000000 F 0.09733957 0.00666667 F Cartesian 159.9376 AuxInfo=1/0/N:1;2;3;4;5/rA:5nMoO1O1O1O1/rB:s1;s1;s1;s1;/rC:;-.9891,.9891,.9891;.9891,-.9891,.9891;-.9891,-.9891,-.9891;.9891,.9891,-.9891;/R:/0/N:1,2,3,4,5/E:(2,3,4,5)/CRV:2.1,3.1,4.1,5.1 3 3 -1.71611919 0.10042432 0.00100000 F 0.08982224 0.00066667 F 0.10042432 0.08982224 0.02720724 0.01000000 F 0.02433489 0.00666667 F Cartesian 159.9376 AuxInfo=1/0/N:1;2;3;4;5/rA:5nMoO1O1O1O1/rB:s1;s1;s1;s1;/rC:;-1.0163,1.0163,1.0163;1.0163,-1.0163,1.0163;-1.0163,-1.0163,-1.0163;1.0163,1.0163,-1.0163;/R:/0/N:1,2,3,4,5/E:(2,3,4,5)/CRV:2.1,3.1,4.1,5.1 4 4 -1.73936873 0.04226134 0.00100000 F 0.03779969 0.00066667 F 0.04226134 0.03779969 0.01976884 0.01000000 F 0.01768178 0.00666667 F Cartesian 159.9376 AuxInfo=1/0/N:1;2;3;4;5/rA:5nMoO1O1O1O1/rB:s1;s1;s1;s1;/rC:;-1.0361,1.0361,1.0361;1.0361,-1.0361,1.0361;-1.0361,-1.0361,-1.0361;1.0361,1.0361,-1.0361;/R:/0/N:1,2,3,4,5/E:(2,3,4,5)/CRV:2.1,3.1,4.1,5.1 5 5 -1.74541377 0.00790952 0.00100000 F 0.00707449 0.00066667 F 0.00790952 0.00707449 0.00455178 0.01000000 T 0.00407124 0.00666667 T Cartesian 159.9376 AuxInfo=1/0/N:1;2;3;4;5/rA:5nMoO1O1O1O1/rB:s1;s1;s1;s1;/rC:;-1.0406,1.0406,1.0406;1.0406,-1.0406,1.0406;-1.0406,-1.0406,-1.0406;1.0406,1.0406,-1.0406;/R:/0/N:1,2,3,4,5/E:(2,3,4,5)/CRV:2.1,3.1,4.1,5.1 6 6 -1.74569647 0.00080223 0.00100000 T 0.00071754 0.00066667 F 0.00080223 0.00071754 0.00051378 0.01000000 T 0.00045954 0.00666667 T Cartesian 159.9376 AuxInfo=1/0/N:1;2;3;4;5/rA:5nMoO1O1O1O1/rB:s1;s1;s1;s1;/rC:;-1.0411,1.0411,1.0411;1.0411,-1.0411,1.0411;-1.0411,-1.0411,-1.0411;1.0411,1.0411,-1.0411;/R:/0/N:1,2,3,4,5/E:(2,3,4,5)/CRV:2.1,3.1,4.1,5.1 7 7 CONVERGED -1.74570419 0.00001815 0.00100000 T 0.00001623 0.00066667 T 0.00001815 0.00001623 0.00001189 0.01000000 T 0.00001064 0.00666667 T T(D) -2 Mo O O O O 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 37.44 13.07 53.11 0.287213 284.928 284.928 291.297 291.297 291.297 782.218 782.218 782.218 842.659 Mo O O O O 0.000 -0.000 0.000 -0.316 -0.382 0.065 0.316 0.382 0.065 -0.316 0.382 -0.065 0.316 -0.382 -0.065 0.000 0.000 0.000 -0.258 0.145 -0.403 0.258 -0.145 -0.403 -0.258 -0.145 0.403 0.258 0.145 0.403 -0.138 -0.008 0.133 0.030 0.405 -0.015 0.416 0.020 -0.392 0.392 0.005 -0.415 0.007 -0.380 0.008 -0.052 0.180 -0.043 -0.118 -0.262 0.402 -0.243 -0.137 -0.270 0.277 -0.413 0.251 0.402 -0.288 -0.119 0.123 0.067 0.131 -0.475 -0.090 -0.282 -0.094 -0.471 -0.121 0.100 0.265 0.074 -0.281 -0.115 -0.476 -0.013 0.157 0.125 0.398 -0.426 -0.420 0.063 -0.090 0.036 -0.357 -0.390 -0.384 -0.022 -0.055 -0.000 0.113 0.110 -0.126 -0.193 0.150 0.196 0.143 -0.186 0.189 -0.151 -0.151 -0.105 -0.487 -0.487 0.490 0.167 -0.062 0.095 -0.210 0.190 0.160 -0.464 0.444 -0.450 -0.299 -0.255 -0.285 -0.045 -0.001 -0.005 -0.000 0.000 0.000 -0.289 0.289 0.289 0.289 -0.289 0.289 -0.289 -0.289 -0.289 0.289 0.289 -0.289 284.928014 284.928014 291.297188 291.297188 291.297188 782.217945 782.217945 782.217945 842.658791 0.000000 0.000000 346.818427 346.699932 346.775867 3347.897603 3347.960325 3348.068900 0.000000 0.000000 0.000000 25.323080 25.314428 25.319972 656.414267 656.426564 656.447852 0.000000 1.000000 298.150000 495.3260 495.3260 495.3260 T(D 298.15 41.154 21.361 8.249 70.765 0.889 0.889 8.186 9.963 2.981 2.981 11.098 17.059 159.9376 AuxInfo=1/0/N:1;2;3;4;5/rA:5nMoO1O1O1O1/rB:s1;s1;s1;s1;/rC:;-1.0411,1.0411,1.0411;1.0411,-1.0411,1.0411;-1.0411,-1.0411,-1.0411;1.0411,1.0411,-1.0411;/R:/0/N:1,2,3,4,5/E:(2,3,4,5)/CRV:2.1,3.1,4.1,5.1 1 2 3 4 5 6 7 8 9 10 11 12 1 2 3 4 5 6 7 8 1 2 3 4 5 1 2 3 4 5 6 7 8 9 10 11 12 13 14 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 4.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 0.000 6.000 6.000 6.000 6.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -65.640 -20.893 -6.766 -0.330 3.868 12.832 14.778 40.360 59.003 81.576 118.005 904.841 -7.952 -0.732 4.452 21.095 27.527 33.339 58.962 129.583 -5.324 15.129 31.817 35.108 116.404 -40.018 -20.526 -8.163 -5.971 0.938 3.818 4.690 13.836 17.579 21.618 32.051 37.839 45.149 47.661 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 E E E E E E E E T1 T1 T1 T1 T1 T2 T2 T2 T2 T2 T2 T2 T2 T2 T2 T2 T2 T2 T2 A1 T2 A1 T2 T2 E A1 T2 T1 E A1 T2 T2 A1 E T2 A1 T2 A1 T1 T2 E T2 E T1 T2 E T1 T2 A1 T2 T2 E A1 T2 A1 T1 A1 T2 T2 T2 E T2 A1 1 1 2 2 3 1 3 4 1 2 4 5 6 5 3 7 6 8 7 2 9 4 10 5 3 11 6 4 12 8 13 14 7 9 15 10 5 11 16 17 18 8 19 12 2.00 6.00 2.00 6.00 6.00 4.00 2.00 6.00 6.00 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 -65.6400 -40.0176 -20.8933 -20.5255 -8.1633 -7.9522 -6.7665 -5.9709 -5.3237 -0.7316 -0.3296 0.9384 3.8180 3.8675 4.4520 4.6903 12.8316 13.8359 14.7779 15.1286 17.5792 21.0946 21.6181 27.5275 31.8170 32.0509 33.3390 35.1079 37.8387 40.3601 45.1490 47.6613 58.9622 59.0030 63.2867 81.5761 116.4041 118.0053 119.4094 126.1120 128.8643 129.5833 896.6747 904.8406 1 2 3 4 5 Mo O O O O 1.7880 -0.9470 -0.9470 -0.9470 -0.9470 2.0387 1.9496 1.9496 1.9496 1.9496 6.3221 4.9741 4.9741 4.9741 4.9741 3.8513 0.0233 0.0233 0.0233 0.0233 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 Mo O O O O 2.994228 -1.248557 -1.248557 -1.248557 -1.248557 2.251507 -1.062877 -1.062877 -1.062877 -1.062877 2.487911 -1.121978 -1.121978 -1.121978 -1.121978 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -22.9766 44.4673 -18.6661 -40.9369 -9.3909 -47.5030 Feb09-2023 15:25:08 Nodes: 1 Procs: 1 Feb09-2023 15:25:09 Nodes: 1 Procs: 1 0 Feb09-2023 15:25:09 Nodes: 1 Procs: 1 Feb09-2023 15:25:10 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Feb09-2023 15:25:11 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2 -1.64745386 -1.72132618 -1.71611919 -1.73936873 -1.74541377 -1.74569647 -1.74570419 GEOMETRY CONVERGED