diff --git a/example/b3lyp-energy-npa.out b/example/b3lyp-energy-npa.out index c0d5225..be75254 100644 --- a/example/b3lyp-energy-npa.out +++ b/example/b3lyp-energy-npa.out @@ -5,7 +5,7 @@ written by K. ISHIMURA ******************************************* - The job started at Sun Aug 1 23:55:28 2021 + The job started at Thu Aug 12 14:03:43 2021 Master node is smash.jp Number of processes = 2 Number of threads = 12 @@ -251,7 +251,7 @@ setenv OMP_STACKSIZE 1G Step CPU : 0.6, Total CPU : 0.6 of Master process - Step Wall : 0.1, Total Wall : 0.1 at Sun Aug 1 23:55:28 2021 + Step Wall : 0.1, Total Wall : 0.1 at Thu Aug 12 14:03:43 2021 ========================================================================== Restricted Hartree-Fock calculation for guess orbitals of DFT @@ -269,8 +269,8 @@ SCF Converged. -------------------- - Step CPU : 31.0, Total CPU : 31.6 of Master process - Step Wall : 2.6, Total Wall : 2.6 at Sun Aug 1 23:55:31 2021 + Step CPU : 31.8, Total CPU : 32.4 of Master process + Step Wall : 2.7, Total Wall : 2.7 at Thu Aug 12 14:03:45 2021 ========================================================================== Restricted DFT calculation @@ -1581,8 +1581,8 @@ 299 26 H Py -0.002831 -0.000606 0.001703 0.003888 0.000848 300 26 H Pz 0.000071 0.001162 -0.000090 -0.000568 0.002605 - Step CPU : 133.4, Total CPU : 165.0 of Master process - Step Wall : 11.1, Total Wall : 13.8 at Sun Aug 1 23:55:42 2021 + Step CPU : 133.5, Total CPU : 165.9 of Master process + Step Wall : 11.1, Total Wall : 13.8 at Thu Aug 12 14:03:57 2021 ======================== Property calculation @@ -1957,7 +1957,7 @@ 25 H 0.253361 0.746639 0.000000 0.743318 0.003320 26 H 0.263543 0.736457 0.000000 0.730652 0.005804 ---------------------------------------------------------------------------- - Total -0.000000 144.000000 51.983873 91.527875 0.488252 + Total 0.000000 144.000000 51.983873 91.527875 0.488252 ---------------------------------------------------------------------------- ---------------------------------------------- @@ -1967,12 +1967,12 @@ -0.6505 1.6603 -0.0355 1.7835 ---------------------------------------------- - Step CPU : 0.3, Total CPU : 165.3 of Master process - Step Wall : 0.0, Total Wall : 13.8 at Sun Aug 1 23:55:42 2021 + Step CPU : 0.3, Total CPU : 166.2 of Master process + Step Wall : 0.0, Total Wall : 13.9 at Thu Aug 12 14:03:57 2021 - Total CPU time : 165.3 seconds - Total Wall time: 13.8 seconds - ( 0 days 0 hours 0 minutes 13.8 seconds) - The job finished at Sun Aug 1 23:55:42 2021 + Total CPU time : 166.3 seconds + Total Wall time: 13.9 seconds + ( 0 days 0 hours 0 minutes 13.9 seconds) + The job finished at Thu Aug 12 14:03:57 2021 Used memory : 27 MB Your calculation finished successfully with 0 warning. diff --git a/example/b3lyp-energy.out b/example/b3lyp-energy.out index ec0916b..5888824 100644 --- a/example/b3lyp-energy.out +++ b/example/b3lyp-energy.out @@ -5,7 +5,7 @@ written by K. ISHIMURA ******************************************* - The job started at Sun Aug 1 23:55:14 2021 + The job started at Thu Aug 12 14:03:57 2021 Master node is smash.jp Number of processes = 2 Number of threads = 12 @@ -250,7 +250,7 @@ setenv OMP_STACKSIZE 1G Step CPU : 0.6, Total CPU : 0.6 of Master process - Step Wall : 0.1, Total Wall : 0.1 at Sun Aug 1 23:55:14 2021 + Step Wall : 0.1, Total Wall : 0.1 at Thu Aug 12 14:03:57 2021 ========================================================================== Restricted Hartree-Fock calculation for guess orbitals of DFT @@ -268,8 +268,8 @@ SCF Converged. -------------------- - Step CPU : 31.9, Total CPU : 32.5 of Master process - Step Wall : 2.7, Total Wall : 2.7 at Sun Aug 1 23:55:17 2021 + Step CPU : 31.0, Total CPU : 31.5 of Master process + Step Wall : 2.6, Total Wall : 2.6 at Thu Aug 12 14:03:59 2021 ========================================================================== Restricted DFT calculation @@ -289,7 +289,7 @@ 6 6 -1555.620575299 -0.000134792 0.001536523 0.000393018 7 7 -1555.620582144 -0.000006845 0.000588847 0.000294479 8 8 -1555.620585092 -0.000002949 0.000133859 0.000073619 - 9 9 -1555.620585283 -0.000000191 0.000046394 0.000025950 + 9 9 -1555.620585284 -0.000000191 0.000046394 0.000025950 10 10 -1555.620585310 -0.000000027 0.000015274 0.000008189 11 11 -1555.620585313 -0.000000003 0.000008102 0.000004379 12 12 -1555.620585314 -0.000000001 0.000002318 0.000001459 @@ -1580,8 +1580,8 @@ 299 26 H Py -0.002831 -0.000606 0.001703 0.003888 0.000848 300 26 H Pz 0.000071 0.001162 -0.000090 -0.000568 0.002605 - Step CPU : 133.5, Total CPU : 166.0 of Master process - Step Wall : 11.1, Total Wall : 13.8 at Sun Aug 1 23:55:28 2021 + Step CPU : 133.3, Total CPU : 164.8 of Master process + Step Wall : 11.1, Total Wall : 13.7 at Thu Aug 12 14:04:10 2021 ======================== Property calculation @@ -1627,12 +1627,12 @@ -0.6505 1.6603 -0.0355 1.7835 ---------------------------------------------- - Step CPU : 0.0, Total CPU : 166.1 of Master process - Step Wall : 0.0, Total Wall : 13.9 at Sun Aug 1 23:55:28 2021 + Step CPU : 0.0, Total CPU : 164.8 of Master process + Step Wall : 0.0, Total Wall : 13.8 at Thu Aug 12 14:04:10 2021 - Total CPU time : 166.1 seconds - Total Wall time: 13.9 seconds - ( 0 days 0 hours 0 minutes 13.9 seconds) - The job finished at Sun Aug 1 23:55:28 2021 + Total CPU time : 164.9 seconds + Total Wall time: 13.8 seconds + ( 0 days 0 hours 0 minutes 13.8 seconds) + The job finished at Thu Aug 12 14:04:10 2021 Used memory : 27 MB Your calculation finished successfully with 0 warning. diff --git a/example/b3lyp-high-precision.out b/example/b3lyp-high-precision.out index 25338f2..4f3d80a 100644 --- a/example/b3lyp-high-precision.out +++ b/example/b3lyp-high-precision.out @@ -5,7 +5,7 @@ written by K. ISHIMURA ******************************************* - The job started at Sun Aug 1 23:55:42 2021 + The job started at Thu Aug 12 14:04:10 2021 Master node is smash.jp Number of processes = 2 Number of threads = 12 @@ -250,8 +250,8 @@ unlimit setenv OMP_STACKSIZE 1G - Step CPU : 0.5, Total CPU : 0.5 of Master process - Step Wall : 0.1, Total Wall : 0.1 at Sun Aug 1 23:55:42 2021 + Step CPU : 0.6, Total CPU : 0.6 of Master process + Step Wall : 0.1, Total Wall : 0.1 at Thu Aug 12 14:04:10 2021 ========================================================================== Restricted Hartree-Fock calculation for guess orbitals of DFT @@ -270,7 +270,7 @@ -------------------- Step CPU : 35.2, Total CPU : 35.8 of Master process - Step Wall : 2.9, Total Wall : 3.0 at Sun Aug 1 23:55:45 2021 + Step Wall : 2.9, Total Wall : 3.0 at Thu Aug 12 14:04:13 2021 ========================================================================== Restricted DFT calculation @@ -1581,8 +1581,8 @@ 299 26 H Py -0.002831 -0.000604 0.001703 0.003888 0.000841 300 26 H Pz 0.000071 0.001161 -0.000089 -0.000567 0.002607 - Step CPU : 228.2, Total CPU : 263.9 of Master process - Step Wall : 19.0, Total Wall : 22.0 at Sun Aug 1 23:56:04 2021 + Step CPU : 227.0, Total CPU : 262.7 of Master process + Step Wall : 18.9, Total Wall : 21.9 at Thu Aug 12 14:04:32 2021 ======================== Property calculation @@ -1628,12 +1628,12 @@ -0.6506 1.6604 -0.0353 1.7836 ---------------------------------------------- - Step CPU : 0.0, Total CPU : 264.0 of Master process - Step Wall : 0.0, Total Wall : 22.0 at Sun Aug 1 23:56:04 2021 + Step CPU : 0.0, Total CPU : 262.8 of Master process + Step Wall : 0.0, Total Wall : 21.9 at Thu Aug 12 14:04:32 2021 - Total CPU time : 264.0 seconds - Total Wall time: 22.0 seconds - ( 0 days 0 hours 0 minutes 22.0 seconds) - The job finished at Sun Aug 1 23:56:04 2021 + Total CPU time : 262.8 seconds + Total Wall time: 21.9 seconds + ( 0 days 0 hours 0 minutes 21.9 seconds) + The job finished at Thu Aug 12 14:04:32 2021 Used memory : 40 MB Your calculation finished successfully with 0 warning. diff --git a/example/b3lyp-opt.out b/example/b3lyp-opt.out index 81ac2af..c27b386 100644 --- a/example/b3lyp-opt.out +++ b/example/b3lyp-opt.out @@ -5,7 +5,7 @@ written by K. ISHIMURA ******************************************* - The job started at Sun Aug 1 23:56:04 2021 + The job started at Thu Aug 12 14:04:32 2021 Master node is smash.jp Number of processes = 2 Number of threads = 12 @@ -251,8 +251,8 @@ unlimit setenv OMP_STACKSIZE 1G - Step CPU : 0.5, Total CPU : 0.5 of Master process - Step Wall : 0.1, Total Wall : 0.1 at Sun Aug 1 23:56:04 2021 + Step CPU : 0.7, Total CPU : 0.7 of Master process + Step Wall : 0.1, Total Wall : 0.1 at Thu Aug 12 14:04:32 2021 ========================================================================== Restricted Hartree-Fock calculation for guess orbitals of DFT @@ -270,8 +270,8 @@ SCF Converged. -------------------- - Step CPU : 31.1, Total CPU : 31.6 of Master process - Step Wall : 2.6, Total Wall : 2.6 at Sun Aug 1 23:56:07 2021 + Step CPU : 31.0, Total CPU : 31.7 of Master process + Step Wall : 2.6, Total Wall : 2.6 at Thu Aug 12 14:04:35 2021 ========================================================================== Restricted DFT calculation @@ -1582,8 +1582,8 @@ 299 26 H Py -0.002831 -0.000606 0.001703 0.003888 0.000848 300 26 H Pz 0.000071 0.001162 -0.000090 -0.000568 0.002605 - Step CPU : 133.6, Total CPU : 165.3 of Master process - Step Wall : 11.1, Total Wall : 13.8 at Sun Aug 1 23:56:18 2021 + Step CPU : 133.3, Total CPU : 165.0 of Master process + Step Wall : 11.1, Total Wall : 13.8 at Thu Aug 12 14:04:46 2021 =================================== DFT energy gradient calculation @@ -1627,8 +1627,8 @@ Maximum gradient = 0.047760 RMS gradient = 0.014255 ----------------------------------- - Step CPU : 78.2, Total CPU : 243.5 of Master process - Step Wall : 6.5, Total Wall : 20.3 at Sun Aug 1 23:56:25 2021 + Step CPU : 78.1, Total CPU : 243.1 of Master process + Step Wall : 6.5, Total Wall : 20.3 at Thu Aug 12 14:04:53 2021 ==================================================== New geometry calculation in redundant coordinate @@ -1840,13 +1840,13 @@ H 4.2125686 1.6418151 -0.0474480 ---------------------------------------------------- - Step CPU : 0.1, Total CPU : 243.6 of Master process - Step Wall : 0.0, Total Wall : 20.3 at Sun Aug 1 23:56:25 2021 + Step CPU : 0.1, Total CPU : 243.2 of Master process + Step Wall : 0.0, Total Wall : 20.3 at Thu Aug 12 14:04:53 2021 Nuclear repulsion energy = 1462.999484962 Hartree - Step CPU : 0.1, Total CPU : 243.7 of Master process - Step Wall : 0.0, Total Wall : 20.3 at Sun Aug 1 23:56:25 2021 + Step CPU : 0.1, Total CPU : 243.2 of Master process + Step Wall : 0.0, Total Wall : 20.3 at Thu Aug 12 14:04:53 2021 ========================================================================== Restricted DFT calculation @@ -1941,8 +1941,8 @@ Alpha Virtual : 3.15491 3.15895 3.28223 3.41005 3.46645 Alpha Virtual : 3.48246 3.67514 3.74725 -------------------------------------------------------------------------------- - Step CPU : 122.3, Total CPU : 365.9 of Master process - Step Wall : 10.2, Total Wall : 30.5 at Sun Aug 1 23:56:35 2021 + Step CPU : 122.1, Total CPU : 365.3 of Master process + Step Wall : 10.2, Total Wall : 30.5 at Thu Aug 12 14:05:03 2021 =================================== DFT energy gradient calculation @@ -1986,8 +1986,8 @@ Maximum gradient = 0.012889 RMS gradient = 0.004273 ----------------------------------- - Step CPU : 77.8, Total CPU : 443.7 of Master process - Step Wall : 6.5, Total Wall : 37.0 at Sun Aug 1 23:56:41 2021 + Step CPU : 77.9, Total CPU : 443.2 of Master process + Step Wall : 6.5, Total Wall : 36.9 at Thu Aug 12 14:05:09 2021 ==================================================== New geometry calculation in redundant coordinate @@ -2199,13 +2199,13 @@ H 4.1939159 1.6261832 -0.1450040 ---------------------------------------------------- - Step CPU : 0.1, Total CPU : 443.8 of Master process - Step Wall : 0.0, Total Wall : 37.0 at Sun Aug 1 23:56:41 2021 + Step CPU : 0.1, Total CPU : 443.3 of Master process + Step Wall : 0.0, Total Wall : 37.0 at Thu Aug 12 14:05:09 2021 - Nuclear repulsion energy = 1460.592929382 Hartree + Nuclear repulsion energy = 1460.592929384 Hartree - Step CPU : 0.1, Total CPU : 443.9 of Master process - Step Wall : 0.0, Total Wall : 37.0 at Sun Aug 1 23:56:41 2021 + Step CPU : 0.1, Total CPU : 443.4 of Master process + Step Wall : 0.0, Total Wall : 37.0 at Thu Aug 12 14:05:09 2021 ========================================================================== Restricted DFT calculation @@ -2300,8 +2300,8 @@ Alpha Virtual : 3.15883 3.16340 3.28360 3.42456 3.46768 Alpha Virtual : 3.49285 3.67178 3.74817 -------------------------------------------------------------------------------- - Step CPU : 119.5, Total CPU : 563.4 of Master process - Step Wall : 10.0, Total Wall : 47.0 at Sun Aug 1 23:56:51 2021 + Step CPU : 119.2, Total CPU : 562.6 of Master process + Step Wall : 9.9, Total Wall : 46.9 at Thu Aug 12 14:05:19 2021 =================================== DFT energy gradient calculation @@ -2345,8 +2345,8 @@ Maximum gradient = 0.003628 RMS gradient = 0.001193 ----------------------------------- - Step CPU : 77.8, Total CPU : 641.2 of Master process - Step Wall : 6.5, Total Wall : 53.4 at Sun Aug 1 23:56:58 2021 + Step CPU : 77.6, Total CPU : 640.2 of Master process + Step Wall : 6.5, Total Wall : 53.4 at Thu Aug 12 14:05:26 2021 ==================================================== New geometry calculation in redundant coordinate @@ -2558,13 +2558,13 @@ H 4.1338185 1.6117414 -0.2821144 ---------------------------------------------------- - Step CPU : 0.1, Total CPU : 641.3 of Master process - Step Wall : 0.0, Total Wall : 53.5 at Sun Aug 1 23:56:58 2021 + Step CPU : 0.1, Total CPU : 640.3 of Master process + Step Wall : 0.0, Total Wall : 53.4 at Thu Aug 12 14:05:26 2021 - Nuclear repulsion energy = 1460.160861989 Hartree + Nuclear repulsion energy = 1460.160861993 Hartree - Step CPU : 0.1, Total CPU : 641.3 of Master process - Step Wall : 0.0, Total Wall : 53.5 at Sun Aug 1 23:56:58 2021 + Step CPU : 0.1, Total CPU : 640.4 of Master process + Step Wall : 0.0, Total Wall : 53.4 at Thu Aug 12 14:05:26 2021 ========================================================================== Restricted DFT calculation @@ -2658,8 +2658,8 @@ Alpha Virtual : 3.15999 3.16546 3.28250 3.42286 3.46673 Alpha Virtual : 3.49329 3.67510 3.74774 -------------------------------------------------------------------------------- - Step CPU : 109.7, Total CPU : 751.0 of Master process - Step Wall : 9.1, Total Wall : 62.6 at Sun Aug 1 23:57:07 2021 + Step CPU : 109.5, Total CPU : 749.9 of Master process + Step Wall : 9.1, Total Wall : 62.5 at Thu Aug 12 14:05:35 2021 =================================== DFT energy gradient calculation @@ -2703,8 +2703,8 @@ Maximum gradient = 0.005778 RMS gradient = 0.001136 ----------------------------------- - Step CPU : 77.6, Total CPU : 828.6 of Master process - Step Wall : 6.5, Total Wall : 69.1 at Sun Aug 1 23:57:13 2021 + Step CPU : 77.7, Total CPU : 827.7 of Master process + Step Wall : 6.5, Total Wall : 69.0 at Thu Aug 12 14:05:41 2021 ==================================================== New geometry calculation in redundant coordinate @@ -2916,13 +2916,13 @@ H 4.0239342 1.5498967 -0.5042770 ---------------------------------------------------- - Step CPU : 0.1, Total CPU : 828.7 of Master process - Step Wall : 0.0, Total Wall : 69.1 at Sun Aug 1 23:57:13 2021 + Step CPU : 0.1, Total CPU : 827.8 of Master process + Step Wall : 0.0, Total Wall : 69.0 at Thu Aug 12 14:05:41 2021 - Nuclear repulsion energy = 1458.458503877 Hartree + Nuclear repulsion energy = 1458.458503878 Hartree - Step CPU : 0.1, Total CPU : 828.8 of Master process - Step Wall : 0.0, Total Wall : 69.1 at Sun Aug 1 23:57:13 2021 + Step CPU : 0.1, Total CPU : 827.9 of Master process + Step Wall : 0.0, Total Wall : 69.0 at Thu Aug 12 14:05:41 2021 ========================================================================== Restricted DFT calculation @@ -3017,8 +3017,8 @@ Alpha Virtual : 3.16004 3.16723 3.28088 3.41736 3.46545 Alpha Virtual : 3.49022 3.68050 3.74694 -------------------------------------------------------------------------------- - Step CPU : 121.3, Total CPU : 950.1 of Master process - Step Wall : 10.1, Total Wall : 79.2 at Sun Aug 1 23:57:23 2021 + Step CPU : 121.0, Total CPU : 948.9 of Master process + Step Wall : 10.1, Total Wall : 79.1 at Thu Aug 12 14:05:51 2021 =================================== DFT energy gradient calculation @@ -3062,8 +3062,8 @@ Maximum gradient = 0.009098 RMS gradient = 0.002351 ----------------------------------- - Step CPU : 78.0, Total CPU : 1028.1 of Master process - Step Wall : 6.5, Total Wall : 85.7 at Sun Aug 1 23:57:30 2021 + Step CPU : 77.8, Total CPU : 1026.7 of Master process + Step Wall : 6.5, Total Wall : 85.6 at Thu Aug 12 14:05:58 2021 ==================================================== New geometry calculation in redundant coordinate @@ -3275,13 +3275,13 @@ H 4.0108400 1.5546754 -0.5280747 ---------------------------------------------------- - Step CPU : 0.1, Total CPU : 1028.2 of Master process - Step Wall : 0.0, Total Wall : 85.7 at Sun Aug 1 23:57:30 2021 + Step CPU : 0.1, Total CPU : 1026.8 of Master process + Step Wall : 0.0, Total Wall : 85.6 at Thu Aug 12 14:05:58 2021 - Nuclear repulsion energy = 1458.348881185 Hartree + Nuclear repulsion energy = 1458.348881184 Hartree - Step CPU : 0.1, Total CPU : 1028.3 of Master process - Step Wall : 0.0, Total Wall : 85.7 at Sun Aug 1 23:57:30 2021 + Step CPU : 0.1, Total CPU : 1026.9 of Master process + Step Wall : 0.0, Total Wall : 85.6 at Thu Aug 12 14:05:58 2021 ========================================================================== Restricted DFT calculation @@ -3375,8 +3375,8 @@ Alpha Virtual : 3.15983 3.16765 3.28154 3.41980 3.46564 Alpha Virtual : 3.49134 3.67940 3.74681 -------------------------------------------------------------------------------- - Step CPU : 106.1, Total CPU : 1134.3 of Master process - Step Wall : 8.8, Total Wall : 94.5 at Sun Aug 1 23:57:39 2021 + Step CPU : 105.8, Total CPU : 1132.7 of Master process + Step Wall : 8.8, Total Wall : 94.4 at Thu Aug 12 14:06:07 2021 =================================== DFT energy gradient calculation @@ -3420,8 +3420,8 @@ Maximum gradient = 0.003071 RMS gradient = 0.000859 ----------------------------------- - Step CPU : 77.9, Total CPU : 1212.2 of Master process - Step Wall : 6.5, Total Wall : 101.0 at Sun Aug 1 23:57:45 2021 + Step CPU : 78.0, Total CPU : 1210.7 of Master process + Step Wall : 6.5, Total Wall : 100.9 at Thu Aug 12 14:06:13 2021 ==================================================== New geometry calculation in redundant coordinate @@ -3588,7 +3588,7 @@ C -0.0053757 0.0023443 -0.0382129 S 0.0031801 0.0055918 -0.0166815 H 0.0159807 -0.0160781 -0.0845399 - H 0.0084314 -0.0131367 -0.0384369 + H 0.0084314 -0.0131366 -0.0384369 O -0.0094745 0.0029003 0.0399395 H -0.0161427 0.0099585 0.0695533 H -0.0206990 0.0164399 0.0711541 @@ -3598,7 +3598,7 @@ H 0.0246900 -0.0217035 0.0841201 H -0.0340486 0.0324802 0.0068522 H 0.0134719 0.0115828 -0.0613663 - H -0.0182276 -0.0161211 -0.0470574 + H -0.0182276 -0.0161211 -0.0470573 ---------------------------------------------------- ---------------------------------------------------- @@ -3633,13 +3633,13 @@ H 3.9926124 1.5385543 -0.5751320 ---------------------------------------------------- - Step CPU : 0.1, Total CPU : 1212.3 of Master process - Step Wall : 0.0, Total Wall : 101.0 at Sun Aug 1 23:57:45 2021 + Step CPU : 0.1, Total CPU : 1210.8 of Master process + Step Wall : 0.0, Total Wall : 100.9 at Thu Aug 12 14:06:13 2021 - Nuclear repulsion energy = 1458.126908911 Hartree + Nuclear repulsion energy = 1458.126908914 Hartree - Step CPU : 0.1, Total CPU : 1212.4 of Master process - Step Wall : 0.0, Total Wall : 101.0 at Sun Aug 1 23:57:45 2021 + Step CPU : 0.1, Total CPU : 1210.9 of Master process + Step Wall : 0.0, Total Wall : 100.9 at Thu Aug 12 14:06:13 2021 ========================================================================== Restricted DFT calculation @@ -3733,8 +3733,8 @@ Alpha Virtual : 3.15985 3.16811 3.28207 3.42102 3.46587 Alpha Virtual : 3.49205 3.67945 3.74683 -------------------------------------------------------------------------------- - Step CPU : 106.7, Total CPU : 1319.1 of Master process - Step Wall : 8.9, Total Wall : 109.9 at Sun Aug 1 23:57:54 2021 + Step CPU : 106.5, Total CPU : 1317.4 of Master process + Step Wall : 8.9, Total Wall : 109.8 at Thu Aug 12 14:06:22 2021 =================================== DFT energy gradient calculation @@ -3778,8 +3778,8 @@ Maximum gradient = 0.000966 RMS gradient = 0.000359 ----------------------------------- - Step CPU : 78.2, Total CPU : 1397.3 of Master process - Step Wall : 6.5, Total Wall : 116.5 at Sun Aug 1 23:58:01 2021 + Step CPU : 78.0, Total CPU : 1395.4 of Master process + Step Wall : 6.5, Total Wall : 116.3 at Thu Aug 12 14:06:29 2021 ==================================================== New geometry calculation in redundant coordinate @@ -3991,13 +3991,13 @@ H 3.9689343 1.5213442 -0.6220482 ---------------------------------------------------- - Step CPU : 0.1, Total CPU : 1397.4 of Master process - Step Wall : 0.0, Total Wall : 116.5 at Sun Aug 1 23:58:01 2021 + Step CPU : 0.1, Total CPU : 1395.5 of Master process + Step Wall : 0.0, Total Wall : 116.3 at Thu Aug 12 14:06:29 2021 - Nuclear repulsion energy = 1457.894840794 Hartree + Nuclear repulsion energy = 1457.894840784 Hartree - Step CPU : 0.1, Total CPU : 1397.5 of Master process - Step Wall : 0.0, Total Wall : 116.5 at Sun Aug 1 23:58:01 2021 + Step CPU : 0.1, Total CPU : 1395.6 of Master process + Step Wall : 0.0, Total Wall : 116.3 at Thu Aug 12 14:06:29 2021 ========================================================================== Restricted DFT calculation @@ -4009,8 +4009,8 @@ MaxDIIS = 20 , ThreshDIIS = 6.00E-01 -------------------------------------------------------------------------- Iter SubIt Total Energy Delta Energy Delta Density DIIS Error - 1 1 -1555.633440023 -1555.633440023 0.012913816 0.021638766 - 2 2 -1555.636046134 -0.002606111 0.002553051 0.001052671 + 1 1 -1555.633440023 -1555.633440023 0.012913817 0.021638767 + 2 2 -1555.636046134 -0.002606111 0.002553052 0.001052671 3 3 -1555.636084592 -0.000038459 0.001635565 0.000922763 4 4 -1555.636103921 -0.000019329 0.000783830 0.000363383 5 5 -1555.636108525 -0.000004604 0.000413798 0.000157547 @@ -4091,8 +4091,8 @@ Alpha Virtual : 3.15971 3.16803 3.28202 3.42057 3.46605 Alpha Virtual : 3.49182 3.67990 3.74681 -------------------------------------------------------------------------------- - Step CPU : 105.1, Total CPU : 1502.6 of Master process - Step Wall : 8.8, Total Wall : 125.2 at Sun Aug 1 23:58:09 2021 + Step CPU : 104.9, Total CPU : 1500.4 of Master process + Step Wall : 8.7, Total Wall : 125.1 at Thu Aug 12 14:06:37 2021 =================================== DFT energy gradient calculation @@ -4136,8 +4136,8 @@ Maximum gradient = 0.000656 RMS gradient = 0.000222 ----------------------------------- - Step CPU : 77.9, Total CPU : 1580.5 of Master process - Step Wall : 6.5, Total Wall : 131.7 at Sun Aug 1 23:58:16 2021 + Step CPU : 78.1, Total CPU : 1578.6 of Master process + Step Wall : 6.5, Total Wall : 131.6 at Thu Aug 12 14:06:44 2021 ==================================================== New geometry calculation in redundant coordinate @@ -4349,13 +4349,13 @@ H 3.9746540 1.5251182 -0.6103776 ---------------------------------------------------- - Step CPU : 0.1, Total CPU : 1580.6 of Master process - Step Wall : 0.0, Total Wall : 131.7 at Sun Aug 1 23:58:16 2021 + Step CPU : 0.1, Total CPU : 1578.6 of Master process + Step Wall : 0.0, Total Wall : 131.6 at Thu Aug 12 14:06:44 2021 - Nuclear repulsion energy = 1457.848331751 Hartree + Nuclear repulsion energy = 1457.848331744 Hartree - Step CPU : 0.1, Total CPU : 1580.6 of Master process - Step Wall : 0.0, Total Wall : 131.7 at Sun Aug 1 23:58:16 2021 + Step CPU : 0.1, Total CPU : 1578.7 of Master process + Step Wall : 0.0, Total Wall : 131.6 at Thu Aug 12 14:06:44 2021 ========================================================================== Restricted DFT calculation @@ -4369,7 +4369,7 @@ Iter SubIt Total Energy Delta Energy Delta Density DIIS Error 1 1 -1555.635071176 -1555.635071176 0.002461211 0.004018386 2 2 -1555.636117674 -0.001046498 0.000569919 0.000185714 - 3 3 -1555.636119242 -0.000001568 0.000431927 0.000145517 + 3 3 -1555.636119242 -0.000001568 0.000431928 0.000145517 4 4 -1555.636120345 -0.000001103 0.000158163 0.000069112 5 5 -1555.636120560 -0.000000214 0.000076804 0.000039965 6 6 -1555.636120589 -0.000000030 0.000024846 0.000015264 @@ -4447,8 +4447,8 @@ Alpha Virtual : 3.15969 3.16776 3.28195 3.42052 3.46614 Alpha Virtual : 3.49172 3.67973 3.74686 -------------------------------------------------------------------------------- - Step CPU : 83.2, Total CPU : 1663.9 of Master process - Step Wall : 6.9, Total Wall : 138.7 at Sun Aug 1 23:58:23 2021 + Step CPU : 82.9, Total CPU : 1661.6 of Master process + Step Wall : 6.9, Total Wall : 138.5 at Thu Aug 12 14:06:51 2021 =================================== DFT energy gradient calculation @@ -4492,8 +4492,8 @@ Maximum gradient = 0.000275 RMS gradient = 0.000068 ----------------------------------- - Step CPU : 78.2, Total CPU : 1742.1 of Master process - Step Wall : 6.5, Total Wall : 145.2 at Sun Aug 1 23:58:29 2021 + Step CPU : 78.0, Total CPU : 1739.6 of Master process + Step Wall : 6.5, Total Wall : 145.0 at Thu Aug 12 14:06:57 2021 ==================================================== New geometry calculation in redundant coordinate @@ -4705,13 +4705,13 @@ H 3.9748604 1.5248174 -0.6101002 ---------------------------------------------------- - Step CPU : 0.1, Total CPU : 1742.2 of Master process - Step Wall : 0.0, Total Wall : 145.2 at Sun Aug 1 23:58:29 2021 + Step CPU : 0.1, Total CPU : 1739.7 of Master process + Step Wall : 0.0, Total Wall : 145.0 at Thu Aug 12 14:06:57 2021 - Nuclear repulsion energy = 1457.866389330 Hartree + Nuclear repulsion energy = 1457.866389332 Hartree - Step CPU : 0.1, Total CPU : 1742.2 of Master process - Step Wall : 0.0, Total Wall : 145.2 at Sun Aug 1 23:58:29 2021 + Step CPU : 0.1, Total CPU : 1739.8 of Master process + Step Wall : 0.0, Total Wall : 145.0 at Thu Aug 12 14:06:57 2021 ========================================================================== Restricted DFT calculation @@ -4802,8 +4802,8 @@ Alpha Virtual : 3.15972 3.16777 3.28198 3.42062 3.46612 Alpha Virtual : 3.49182 3.67972 3.74688 -------------------------------------------------------------------------------- - Step CPU : 70.7, Total CPU : 1812.9 of Master process - Step Wall : 5.9, Total Wall : 151.1 at Sun Aug 1 23:58:35 2021 + Step CPU : 70.4, Total CPU : 1810.2 of Master process + Step Wall : 5.9, Total Wall : 150.9 at Thu Aug 12 14:07:03 2021 =================================== DFT energy gradient calculation @@ -4847,8 +4847,8 @@ Maximum gradient = 0.000144 RMS gradient = 0.000032 ----------------------------------- - Step CPU : 78.0, Total CPU : 1890.9 of Master process - Step Wall : 6.5, Total Wall : 157.6 at Sun Aug 1 23:58:42 2021 + Step CPU : 78.1, Total CPU : 1888.3 of Master process + Step Wall : 6.5, Total Wall : 157.4 at Thu Aug 12 14:07:10 2021 ==================================================== New geometry calculation in redundant coordinate @@ -5060,13 +5060,13 @@ H 3.9740139 1.5242198 -0.6111916 ---------------------------------------------------- - Step CPU : 0.1, Total CPU : 1890.9 of Master process - Step Wall : 0.0, Total Wall : 157.6 at Sun Aug 1 23:58:42 2021 + Step CPU : 0.1, Total CPU : 1888.4 of Master process + Step Wall : 0.0, Total Wall : 157.4 at Thu Aug 12 14:07:10 2021 Nuclear repulsion energy = 1457.866305093 Hartree - Step CPU : 0.1, Total CPU : 1891.0 of Master process - Step Wall : 0.0, Total Wall : 157.6 at Sun Aug 1 23:58:42 2021 + Step CPU : 0.1, Total CPU : 1888.5 of Master process + Step Wall : 0.0, Total Wall : 157.4 at Thu Aug 12 14:07:10 2021 ========================================================================== Restricted DFT calculation @@ -5157,8 +5157,8 @@ Alpha Virtual : 3.15971 3.16776 3.28196 3.42064 3.46611 Alpha Virtual : 3.49185 3.67970 3.74687 -------------------------------------------------------------------------------- - Step CPU : 70.7, Total CPU : 1961.8 of Master process - Step Wall : 5.9, Total Wall : 163.5 at Sun Aug 1 23:58:48 2021 + Step CPU : 70.6, Total CPU : 1959.1 of Master process + Step Wall : 5.9, Total Wall : 163.3 at Thu Aug 12 14:07:16 2021 =================================== DFT energy gradient calculation @@ -5206,8 +5206,8 @@ ==== Geometry converged ==== ============================ - Step CPU : 78.2, Total CPU : 2040.0 of Master process - Step Wall : 6.5, Total Wall : 170.0 at Sun Aug 1 23:58:54 2021 + Step CPU : 78.1, Total CPU : 2037.1 of Master process + Step Wall : 6.5, Total Wall : 169.8 at Thu Aug 12 14:07:22 2021 -------------------------------------------------------------------------------- Orbital Energies (Hartree) @@ -6249,7 +6249,7 @@ 59 5 C S -0.003880 -0.187854 -0.237898 0.006240 0.004056 60 5 C Px 0.017826 0.023771 0.016649 0.002112 0.004712 61 5 C Py -0.027944 -0.015585 -0.041620 -0.009985 -0.020394 - 62 5 C Pz -0.131120 0.017412 0.009525 -0.039673 -0.112200 + 62 5 C Pz -0.131120 0.017413 0.009525 -0.039673 -0.112200 63 5 C Px 0.016537 0.003872 -0.053421 -0.005541 -0.006376 64 5 C Py -0.044831 0.035606 -0.100027 -0.020114 -0.020391 65 5 C Pz -0.173540 0.014159 0.009423 -0.056325 -0.161388 @@ -6570,12 +6570,12 @@ H 3.9740139 1.5242198 -0.6111916 ---------------------------------------------------- - Step CPU : 0.1, Total CPU : 2040.1 of Master process - Step Wall : 0.0, Total Wall : 170.0 at Sun Aug 1 23:58:54 2021 + Step CPU : 0.1, Total CPU : 2037.2 of Master process + Step Wall : 0.0, Total Wall : 169.8 at Thu Aug 12 14:07:22 2021 - Total CPU time : 2040.1 seconds - Total Wall time: 170.0 seconds - ( 0 days 0 hours 2 minutes 50.0 seconds) - The job finished at Sun Aug 1 23:58:54 2021 + Total CPU time : 2037.3 seconds + Total Wall time: 169.8 seconds + ( 0 days 0 hours 2 minutes 49.8 seconds) + The job finished at Thu Aug 12 14:07:22 2021 Used memory : 27 MB Your calculation finished successfully with 0 warning. diff --git a/example/basis-gen.out b/example/basis-gen.out index 84e03b4..6499b59 100644 --- a/example/basis-gen.out +++ b/example/basis-gen.out @@ -5,7 +5,7 @@ written by K. ISHIMURA ******************************************* - The job started at Sun Aug 1 23:58:54 2021 + The job started at Thu Aug 12 14:07:22 2021 Master node is smash.jp Number of processes = 2 Number of threads = 12 @@ -204,7 +204,7 @@ setenv OMP_STACKSIZE 1G Step CPU : 0.6, Total CPU : 0.6 of Master process - Step Wall : 0.1, Total Wall : 0.1 at Sun Aug 1 23:58:54 2021 + Step Wall : 0.1, Total Wall : 0.1 at Thu Aug 12 14:07:22 2021 ========================================================================== Restricted Hartree-Fock calculation for guess orbitals of DFT @@ -222,8 +222,8 @@ SCF Converged. -------------------- - Step CPU : 17.9, Total CPU : 18.5 of Master process - Step Wall : 1.5, Total Wall : 1.5 at Sun Aug 1 23:58:56 2021 + Step CPU : 17.8, Total CPU : 18.4 of Master process + Step Wall : 1.5, Total Wall : 1.5 at Thu Aug 12 14:07:24 2021 ========================================================================== Restricted DFT calculation @@ -1500,8 +1500,8 @@ 291 26 H S 0.017402 -0.008185 0.003331 0.000082 0.013667 292 26 H S 0.063086 -0.039864 0.015609 -0.002522 0.187845 - Step CPU : 88.8, Total CPU : 107.3 of Master process - Step Wall : 7.4, Total Wall : 8.9 at Sun Aug 1 23:59:03 2021 + Step CPU : 88.9, Total CPU : 107.3 of Master process + Step Wall : 7.4, Total Wall : 9.0 at Thu Aug 12 14:07:31 2021 ======================== Property calculation @@ -1537,7 +1537,7 @@ 25 H 0.193742 0.806258 26 H 0.218066 0.781934 ------------------------------------- - Total -0.000000 + Total 0.000000 ------------------------------------- ---------------------------------------------- @@ -1547,12 +1547,12 @@ -0.6405 1.5561 -0.0541 1.6836 ---------------------------------------------- - Step CPU : 0.0, Total CPU : 107.3 of Master process - Step Wall : 0.0, Total Wall : 9.0 at Sun Aug 1 23:59:03 2021 + Step CPU : 0.0, Total CPU : 107.4 of Master process + Step Wall : 0.0, Total Wall : 9.0 at Thu Aug 12 14:07:31 2021 - Total CPU time : 107.3 seconds + Total CPU time : 107.4 seconds Total Wall time: 9.0 seconds ( 0 days 0 hours 0 minutes 9.0 seconds) - The job finished at Sun Aug 1 23:59:03 2021 + The job finished at Thu Aug 12 14:07:31 2021 Used memory : 26 MB Your calculation finished successfully with 0 warning. diff --git a/example/check-generation.out b/example/check-generation.out index 5bd47c9..21d7658 100644 --- a/example/check-generation.out +++ b/example/check-generation.out @@ -5,7 +5,7 @@ written by K. ISHIMURA ******************************************* - The job started at Sun Aug 1 23:59:03 2021 + The job started at Thu Aug 12 14:07:31 2021 Master node is smash.jp Number of processes = 2 Number of threads = 12 @@ -109,8 +109,8 @@ unlimit setenv OMP_STACKSIZE 1G - Step CPU : 0.4, Total CPU : 0.4 of Master process - Step Wall : 0.0, Total Wall : 0.0 at Sun Aug 1 23:59:03 2021 + Step CPU : 0.3, Total CPU : 0.3 of Master process + Step Wall : 0.0, Total Wall : 0.0 at Thu Aug 12 14:07:31 2021 ========================================================================== Restricted Hartree-Fock calculation @@ -160,338 +160,338 @@ ------------------------- 37 38 39 40 41 Orbital Energy -0.48788 -0.47316 -0.44292 -0.43399 -0.41064 - 1 1 C S 0.005997 0.034388 0.000000 0.000000 0.000000 - 2 1 C S -0.029361 -0.119138 -0.000000 -0.000000 -0.000000 - 3 1 C Px 0.000000 -0.000000 0.000000 0.000000 -0.000000 - 4 1 C Py 0.000000 0.000000 -0.000000 -0.095795 -0.271803 - 5 1 C Pz -0.193881 0.103285 -0.000000 -0.000000 -0.000000 - 6 2 C S 0.007352 -0.020453 -0.000000 -0.002905 0.001850 - 7 2 C S -0.028065 0.071975 0.000000 0.011412 -0.003885 - 8 2 C Px 0.000000 -0.000000 0.204927 0.000000 0.000000 - 9 2 C Py -0.069194 0.137090 -0.000000 -0.060452 0.248355 - 10 2 C Pz 0.126948 0.050460 -0.000000 -0.203717 -0.007635 - 11 3 C S 0.007352 -0.020453 -0.000000 0.002905 -0.001850 - 12 3 C S -0.028065 0.071975 0.000000 -0.011412 0.003885 - 13 3 C Px 0.000000 -0.000000 -0.204927 0.000000 -0.000000 - 14 3 C Py 0.069194 -0.137090 -0.000000 -0.060452 0.248355 - 15 3 C Pz 0.126948 0.050460 0.000000 0.203717 0.007635 - 16 4 C S 0.007352 0.020453 -0.000000 -0.002905 -0.001850 - 17 4 C S -0.028065 -0.071975 0.000000 0.011412 0.003885 - 18 4 C Px 0.000000 -0.000000 0.204927 -0.000000 0.000000 - 19 4 C Py -0.069194 -0.137090 -0.000000 -0.060452 -0.248355 - 20 4 C Pz -0.126948 0.050460 0.000000 0.203717 -0.007635 - 21 5 C S 0.007352 0.020453 0.000000 0.002905 0.001850 - 22 5 C S -0.028065 -0.071975 -0.000000 -0.011412 -0.003885 - 23 5 C Px 0.000000 -0.000000 -0.204927 0.000000 0.000000 - 24 5 C Py 0.069194 0.137090 -0.000000 -0.060452 -0.248355 - 25 5 C Pz -0.126948 0.050460 -0.000000 -0.203717 0.007635 - 26 6 C S 0.005997 -0.034388 -0.000000 -0.000000 -0.000000 - 27 6 C S -0.029361 0.119138 0.000000 0.000000 0.000000 - 28 6 C Px 0.000000 -0.000000 0.000000 -0.000000 0.000000 - 29 6 C Py 0.000000 -0.000000 0.000000 -0.095795 0.271803 - 30 6 C Pz 0.193881 0.103285 -0.000000 0.000000 0.000000 - 31 7 C S -0.007690 0.016773 -0.000000 0.005905 -0.008217 - 32 7 C S 0.033747 -0.056800 0.000000 -0.013973 0.032554 - 33 7 C Px 0.000000 -0.000000 0.244341 -0.000000 -0.000000 - 34 7 C Py -0.096437 -0.220963 0.000000 0.013901 -0.240630 - 35 7 C Pz 0.110932 0.022013 0.000000 0.201074 -0.026723 - 36 8 C S -0.008325 -0.003516 0.000000 -0.005634 0.006515 - 37 8 C S 0.030119 0.022546 -0.000000 0.019740 -0.015566 - 38 8 C Px 0.000000 -0.000000 0.262302 -0.000000 -0.000000 - 39 8 C Py -0.018129 0.245692 0.000000 -0.006277 0.183814 - 40 8 C Pz -0.274850 -0.000467 0.000000 -0.239519 -0.023519 - 41 9 C S -0.008325 0.003516 -0.000000 -0.005634 -0.006515 - 42 9 C S 0.030119 -0.022546 0.000000 0.019740 0.015566 - 43 9 C Px 0.000000 -0.000000 0.262302 -0.000000 -0.000000 - 44 9 C Py -0.018129 -0.245692 -0.000000 -0.006277 -0.183814 - 45 9 C Pz 0.274850 -0.000467 -0.000000 0.239519 -0.023519 - 46 10 C S -0.007690 -0.016773 0.000000 0.005905 0.008217 - 47 10 C S 0.033747 0.056800 -0.000000 -0.013973 -0.032554 - 48 10 C Px 0.000000 -0.000000 0.244341 -0.000000 0.000000 - 49 10 C Py -0.096437 0.220963 0.000000 0.013901 0.240630 - 50 10 C Pz -0.110932 0.022013 0.000000 -0.201074 -0.026723 - 51 11 C S -0.007690 0.016773 0.000000 -0.005905 0.008217 - 52 11 C S 0.033747 -0.056800 -0.000000 0.013973 -0.032554 - 53 11 C Px 0.000000 -0.000000 -0.244341 0.000000 -0.000000 - 54 11 C Py 0.096437 0.220963 0.000000 0.013901 -0.240630 - 55 11 C Pz 0.110932 0.022013 0.000000 -0.201074 0.026723 - 56 12 C S -0.008325 -0.003516 -0.000000 0.005634 -0.006515 - 57 12 C S 0.030119 0.022546 -0.000000 -0.019740 0.015566 - 58 12 C Px 0.000000 -0.000000 -0.262302 -0.000000 0.000000 - 59 12 C Py 0.018129 -0.245692 -0.000000 -0.006277 0.183814 - 60 12 C Pz -0.274850 -0.000467 0.000000 0.239519 0.023519 - 61 13 C S -0.008325 0.003516 0.000000 0.005634 0.006515 - 62 13 C S 0.030119 -0.022546 -0.000000 -0.019740 -0.015566 - 63 13 C Px 0.000000 -0.000000 -0.262302 -0.000000 0.000000 - 64 13 C Py 0.018129 0.245692 0.000000 -0.006277 -0.183814 - 65 13 C Pz 0.274850 -0.000467 -0.000000 -0.239519 0.023519 - 66 14 C S -0.007690 -0.016773 -0.000000 -0.005905 -0.008217 - 67 14 C S 0.033747 0.056800 0.000000 0.013973 0.032554 - 68 14 C Px 0.000000 -0.000000 -0.244341 0.000000 0.000000 - 69 14 C Py 0.096437 -0.220963 -0.000000 0.013901 0.240630 - 70 14 C Pz -0.110932 0.022013 0.000000 0.201074 0.026723 - 71 15 H S -0.191806 0.036450 -0.000000 -0.000000 -0.000000 - 72 16 H S -0.191806 -0.036450 0.000000 -0.000000 -0.000000 - 73 17 H S 0.116385 -0.009376 0.000000 0.211595 -0.012133 - 74 18 H S 0.116385 0.009376 0.000000 0.211595 0.012133 - 75 19 H S 0.116385 -0.009376 0.000000 -0.211595 0.012133 - 76 20 H S 0.116385 0.009376 -0.000000 -0.211595 -0.012133 - 77 21 H S -0.131870 0.225827 0.000000 -0.123791 0.160564 - 78 22 H S -0.131870 0.225827 0.000000 0.123791 -0.160564 - 79 23 H S -0.131870 -0.225827 -0.000000 -0.123791 -0.160564 - 80 24 H S -0.131870 -0.225827 -0.000000 0.123791 0.160564 + 1 1 C S -0.005997 0.034388 0.000000 -0.000000 -0.000000 + 2 1 C S 0.029361 -0.119138 -0.000000 0.000000 0.000000 + 3 1 C Px 0.000000 0.000000 -0.000000 -0.000000 0.000000 + 4 1 C Py -0.000000 0.000000 0.000000 0.095795 0.271803 + 5 1 C Pz 0.193881 0.103285 0.000000 0.000000 0.000000 + 6 2 C S -0.007352 -0.020453 0.000000 0.002905 -0.001850 + 7 2 C S 0.028065 0.071975 -0.000000 -0.011412 0.003885 + 8 2 C Px 0.000000 0.000000 -0.204927 0.000000 0.000000 + 9 2 C Py 0.069194 0.137090 0.000000 0.060452 -0.248355 + 10 2 C Pz -0.126948 0.050460 0.000000 0.203717 0.007635 + 11 3 C S -0.007352 -0.020453 -0.000000 -0.002905 0.001850 + 12 3 C S 0.028065 0.071975 0.000000 0.011412 -0.003885 + 13 3 C Px 0.000000 0.000000 0.204927 -0.000000 0.000000 + 14 3 C Py -0.069194 -0.137090 0.000000 0.060452 -0.248355 + 15 3 C Pz -0.126948 0.050460 -0.000000 -0.203717 -0.007635 + 16 4 C S -0.007352 0.020453 0.000000 0.002905 0.001850 + 17 4 C S 0.028065 -0.071975 -0.000000 -0.011412 -0.003885 + 18 4 C Px 0.000000 0.000000 -0.204927 0.000000 -0.000000 + 19 4 C Py 0.069194 -0.137090 0.000000 0.060452 0.248355 + 20 4 C Pz 0.126948 0.050460 -0.000000 -0.203717 0.007635 + 21 5 C S -0.007352 0.020453 -0.000000 -0.002905 -0.001850 + 22 5 C S 0.028065 -0.071975 0.000000 0.011412 0.003885 + 23 5 C Px 0.000000 0.000000 0.204927 -0.000000 -0.000000 + 24 5 C Py -0.069194 0.137090 0.000000 0.060452 0.248355 + 25 5 C Pz 0.126948 0.050460 0.000000 0.203717 -0.007635 + 26 6 C S -0.005997 -0.034388 -0.000000 0.000000 0.000000 + 27 6 C S 0.029361 0.119138 0.000000 -0.000000 -0.000000 + 28 6 C Px 0.000000 0.000000 -0.000000 -0.000000 -0.000000 + 29 6 C Py -0.000000 -0.000000 0.000000 0.095795 -0.271803 + 30 6 C Pz -0.193881 0.103285 -0.000000 -0.000000 -0.000000 + 31 7 C S 0.007690 0.016773 -0.000000 -0.005905 0.008217 + 32 7 C S -0.033747 -0.056800 0.000000 0.013973 -0.032554 + 33 7 C Px 0.000000 0.000000 -0.244341 0.000000 0.000000 + 34 7 C Py 0.096437 -0.220963 -0.000000 -0.013901 0.240630 + 35 7 C Pz -0.110932 0.022013 -0.000000 -0.201074 0.026723 + 36 8 C S 0.008325 -0.003516 0.000000 0.005634 -0.006515 + 37 8 C S -0.030119 0.022546 -0.000000 -0.019740 0.015566 + 38 8 C Px 0.000000 0.000000 -0.262302 0.000000 -0.000000 + 39 8 C Py 0.018129 0.245692 0.000000 0.006277 -0.183814 + 40 8 C Pz 0.274850 -0.000467 0.000000 0.239519 0.023519 + 41 9 C S 0.008325 0.003516 0.000000 0.005634 0.006515 + 42 9 C S -0.030119 -0.022546 -0.000000 -0.019740 -0.015566 + 43 9 C Px 0.000000 0.000000 -0.262302 0.000000 -0.000000 + 44 9 C Py 0.018129 -0.245692 -0.000000 0.006277 0.183814 + 45 9 C Pz -0.274850 -0.000467 -0.000000 -0.239519 0.023519 + 46 10 C S 0.007690 -0.016773 -0.000000 -0.005905 -0.008217 + 47 10 C S -0.033747 0.056800 0.000000 0.013973 0.032554 + 48 10 C Px 0.000000 0.000000 -0.244341 0.000000 -0.000000 + 49 10 C Py 0.096437 0.220963 0.000000 -0.013901 -0.240630 + 50 10 C Pz 0.110932 0.022013 0.000000 0.201074 0.026723 + 51 11 C S 0.007690 0.016773 0.000000 0.005905 -0.008217 + 52 11 C S -0.033747 -0.056800 -0.000000 -0.013973 0.032554 + 53 11 C Px 0.000000 0.000000 0.244341 -0.000000 -0.000000 + 54 11 C Py -0.096437 0.220963 0.000000 -0.013901 0.240630 + 55 11 C Pz -0.110932 0.022013 0.000000 0.201074 -0.026723 + 56 12 C S 0.008325 -0.003516 0.000000 -0.005634 0.006515 + 57 12 C S -0.030119 0.022546 0.000000 0.019740 -0.015566 + 58 12 C Px 0.000000 0.000000 0.262302 -0.000000 -0.000000 + 59 12 C Py -0.018129 -0.245692 -0.000000 0.006277 -0.183814 + 60 12 C Pz 0.274850 -0.000467 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CPU : 0.0, Total CPU : 3.8 of Master process - Step Wall : 0.0, Total Wall : 0.3 at Sun Aug 1 23:59:04 2021 + Step CPU : 0.0, Total CPU : 3.7 of Master process + Step Wall : 0.0, Total Wall : 0.3 at Thu Aug 12 14:07:32 2021 - Total CPU time : 3.8 seconds + Total CPU time : 3.7 seconds Total Wall time: 0.3 seconds ( 0 days 0 hours 0 minutes 0.3 seconds) - The job finished at Sun Aug 1 23:59:04 2021 + The job finished at Thu Aug 12 14:07:32 2021 Used memory : 1 MB Your calculation finished successfully with 0 warning. diff --git a/example/check-read.out b/example/check-read.out index b392fb8..f4246ab 100644 --- a/example/check-read.out +++ b/example/check-read.out @@ -5,7 +5,7 @@ written by K. 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Step Wall : 7.1, Total Wall : 7.1 at Sun Aug 1 23:59:11 2021 + Step CPU : 84.5, Total CPU : 85.2 of Master process + Step Wall : 7.0, Total Wall : 7.1 at Thu Aug 12 14:07:39 2021 ======================== Property calculation @@ -1258,12 +1258,12 @@ -0.0000 0.0000 0.0000 0.0000 ---------------------------------------------- - Step CPU : 0.1, Total CPU : 85.4 of Master process - Step Wall : 0.0, Total Wall : 7.1 at Sun Aug 1 23:59:11 2021 + Step CPU : 0.1, Total CPU : 85.3 of Master process + Step Wall : 0.0, Total Wall : 7.1 at Thu Aug 12 14:07:39 2021 Total CPU time : 85.4 seconds Total Wall time: 7.1 seconds ( 0 days 0 hours 0 minutes 7.1 seconds) - The job finished at Sun Aug 1 23:59:11 2021 + The job finished at Thu Aug 12 14:07:39 2021 Used memory : 20 MB Your calculation finished successfully with 0 warning. diff --git a/example/ecp-gen.out b/example/ecp-gen.out index c267622..e97419c 100644 --- a/example/ecp-gen.out +++ b/example/ecp-gen.out @@ -5,7 +5,7 @@ written by K. ISHIMURA ******************************************* - The job started at Sun Aug 1 23:59:11 2021 + The job started at Thu Aug 12 14:07:39 2021 Master node is smash.jp Number of processes = 2 Number of threads = 12 @@ -229,8 +229,8 @@ unlimit setenv OMP_STACKSIZE 1G - Step CPU : 0.6, Total CPU : 0.6 of Master process - Step Wall : 0.1, Total Wall : 0.1 at Sun Aug 1 23:59:11 2021 + Step CPU : 0.4, Total CPU : 0.4 of Master process + Step Wall : 0.0, Total Wall : 0.0 at Thu Aug 12 14:07:39 2021 ========================================================================== Restricted Hartree-Fock calculation for guess orbitals of DFT @@ -248,8 +248,8 @@ SCF Converged. -------------------- - Step CPU : 0.2, Total CPU : 0.9 of Master process - Step Wall : 0.0, Total Wall : 0.1 at Sun Aug 1 23:59:11 2021 + Step CPU : 0.3, Total CPU : 0.7 of Master process + Step Wall : 0.0, Total Wall : 0.1 at Thu Aug 12 14:07:39 2021 ========================================================================== Restricted DFT calculation @@ -527,8 +527,8 @@ 54 5 I D+1 -0.415779 0.118183 -0.148652 -0.158202 0.038133 55 5 I D+2 0.253098 -0.090397 0.336701 0.071145 0.052676 - Step CPU : 1.4, Total CPU : 2.3 of Master process - Step Wall : 0.1, Total Wall : 0.2 at Sun Aug 1 23:59:11 2021 + Step CPU : 1.5, Total CPU : 2.2 of Master process + Step Wall : 0.1, Total Wall : 0.2 at Thu Aug 12 14:07:39 2021 =================================== DFT energy gradient calculation @@ -551,8 +551,8 @@ Maximum gradient = 0.024686 RMS gradient = 0.011506 ----------------------------------- - Step CPU : 0.6, Total CPU : 2.9 of Master process - Step Wall : 0.1, Total Wall : 0.2 at Sun Aug 1 23:59:11 2021 + Step CPU : 0.6, Total CPU : 2.8 of Master process + Step Wall : 0.1, Total Wall : 0.2 at Thu Aug 12 14:07:39 2021 ==================================================== New geometry calculation in redundant coordinate @@ -598,13 +598,13 @@ I 1.1856663 3.5151081 -1.8039450 ---------------------------------------------------- - Step CPU : 0.0, Total CPU : 2.9 of Master process - Step Wall : 0.0, Total Wall : 0.3 at Sun Aug 1 23:59:11 2021 + Step CPU : 0.0, Total CPU : 2.8 of Master process + Step Wall : 0.0, Total Wall : 0.2 at Thu Aug 12 14:07:39 2021 Nuclear repulsion energy = 64.786127328 Hartree - Step CPU : 0.0, Total CPU : 2.9 of Master process - Step Wall : 0.0, Total Wall : 0.3 at Sun Aug 1 23:59:11 2021 + Step CPU : 0.0, Total CPU : 2.8 of Master process + Step Wall : 0.0, Total Wall : 0.2 at Thu Aug 12 14:07:39 2021 ========================================================================== Restricted DFT calculation @@ -648,8 +648,8 @@ Alpha Virtual : 1.85987 1.98066 2.14380 6.86073 10.22105 Alpha Virtual : 18.70225 -------------------------------------------------------------------------------- - Step CPU : 1.5, Total CPU : 4.4 of Master process - Step Wall : 0.1, Total Wall : 0.4 at Sun Aug 1 23:59:11 2021 + Step CPU : 1.4, Total CPU : 4.3 of Master process + Step Wall : 0.1, Total Wall : 0.4 at Thu Aug 12 14:07:39 2021 =================================== DFT energy gradient calculation @@ -672,8 +672,8 @@ Maximum gradient = 0.005173 RMS gradient = 0.002623 ----------------------------------- - Step CPU : 0.5, Total CPU : 5.0 of Master process - Step Wall : 0.0, Total Wall : 0.4 at Sun Aug 1 23:59:11 2021 + Step CPU : 0.5, Total CPU : 4.8 of Master process + Step Wall : 0.0, Total Wall : 0.4 at Thu Aug 12 14:07:39 2021 ==================================================== New geometry calculation in redundant coordinate @@ -719,13 +719,13 @@ I 1.1737188 3.5071808 -1.7913393 ---------------------------------------------------- - Step CPU : 0.0, Total CPU : 5.0 of Master process - Step Wall : 0.0, Total Wall : 0.4 at Sun Aug 1 23:59:11 2021 + Step CPU : 0.0, Total CPU : 4.8 of Master process + Step Wall : 0.0, Total Wall : 0.4 at Thu Aug 12 14:07:39 2021 Nuclear repulsion energy = 65.126589341 Hartree - Step CPU : 0.0, Total CPU : 5.0 of Master process - Step Wall : 0.0, Total Wall : 0.4 at Sun Aug 1 23:59:11 2021 + Step CPU : 0.0, Total CPU : 4.9 of Master process + Step Wall : 0.0, Total Wall : 0.4 at Thu Aug 12 14:07:39 2021 ========================================================================== Restricted DFT calculation @@ -767,8 +767,8 @@ Alpha Virtual : 1.86848 1.98750 2.14464 6.86789 10.24222 Alpha Virtual : 18.72934 -------------------------------------------------------------------------------- - Step CPU : 1.0, Total CPU : 6.0 of Master process - Step Wall : 0.1, Total Wall : 0.5 at Sun Aug 1 23:59:11 2021 + Step CPU : 1.0, Total CPU : 5.9 of Master process + Step Wall : 0.1, Total Wall : 0.5 at Thu Aug 12 14:07:39 2021 =================================== DFT energy gradient calculation @@ -791,8 +791,8 @@ Maximum gradient = 0.002218 RMS gradient = 0.000901 ----------------------------------- - Step CPU : 0.5, Total CPU : 6.5 of Master process - Step Wall : 0.0, Total Wall : 0.6 at Sun Aug 1 23:59:11 2021 + Step CPU : 0.5, Total CPU : 6.4 of Master process + Step Wall : 0.0, Total Wall : 0.5 at Thu Aug 12 14:07:39 2021 ==================================================== New geometry calculation in redundant coordinate @@ -838,13 +838,13 @@ I 1.1715004 3.5059219 -1.7891535 ---------------------------------------------------- - Step CPU : 0.0, Total CPU : 6.5 of Master process - Step Wall : 0.0, Total Wall : 0.6 at Sun Aug 1 23:59:11 2021 + Step CPU : 0.0, Total CPU : 6.4 of Master process + Step Wall : 0.0, Total Wall : 0.5 at Thu Aug 12 14:07:39 2021 Nuclear repulsion energy = 65.226979748 Hartree - Step CPU : 0.0, Total CPU : 6.6 of Master process - Step Wall : 0.0, Total Wall : 0.6 at Sun Aug 1 23:59:11 2021 + Step CPU : 0.0, Total CPU : 6.5 of Master process + Step Wall : 0.0, Total Wall : 0.5 at Thu Aug 12 14:07:39 2021 ========================================================================== Restricted DFT calculation @@ -885,8 +885,8 @@ Alpha Virtual : 1.86980 1.99080 2.14596 6.87519 10.24661 Alpha Virtual : 18.73382 -------------------------------------------------------------------------------- - Step CPU : 0.9, Total CPU : 7.4 of Master process - Step Wall : 0.1, Total Wall : 0.6 at Sun Aug 1 23:59:11 2021 + Step CPU : 0.9, Total CPU : 7.3 of Master process + Step Wall : 0.1, Total Wall : 0.6 at Thu Aug 12 14:07:39 2021 =================================== DFT energy gradient calculation @@ -909,8 +909,8 @@ Maximum gradient = 0.001032 RMS gradient = 0.000341 ----------------------------------- - Step CPU : 0.5, Total CPU : 8.0 of Master process - Step Wall : 0.0, Total Wall : 0.7 at Sun Aug 1 23:59:12 2021 + Step CPU : 0.5, Total CPU : 7.9 of Master process + Step Wall : 0.0, Total Wall : 0.7 at Thu Aug 12 14:07:39 2021 ==================================================== New geometry calculation in redundant coordinate @@ -956,13 +956,13 @@ I 1.1714443 3.5057253 -1.7897811 ---------------------------------------------------- - Step CPU : 0.0, Total CPU : 8.0 of Master process - Step Wall : 0.0, Total Wall : 0.7 at Sun Aug 1 23:59:12 2021 + Step CPU : 0.0, Total CPU : 7.9 of Master process + Step Wall : 0.0, Total Wall : 0.7 at Thu Aug 12 14:07:39 2021 Nuclear repulsion energy = 65.228568814 Hartree - Step CPU : 0.0, Total CPU : 8.0 of Master process - Step Wall : 0.0, Total Wall : 0.7 at Sun Aug 1 23:59:12 2021 + Step CPU : 0.0, Total CPU : 7.9 of Master process + Step Wall : 0.0, Total Wall : 0.7 at Thu Aug 12 14:07:39 2021 ========================================================================== Restricted DFT calculation @@ -1003,8 +1003,8 @@ Alpha Virtual : 1.86945 1.99149 2.14632 6.87719 10.24562 Alpha Virtual : 18.73318 -------------------------------------------------------------------------------- - Step CPU : 0.9, Total CPU : 8.9 of Master process - Step Wall : 0.1, Total Wall : 0.8 at Sun Aug 1 23:59:12 2021 + Step CPU : 0.9, Total CPU : 8.8 of Master process + Step Wall : 0.1, Total Wall : 0.7 at Thu Aug 12 14:07:40 2021 =================================== DFT energy gradient calculation @@ -1027,8 +1027,8 @@ Maximum gradient = 0.000393 RMS gradient = 0.000139 ----------------------------------- - Step CPU : 0.5, Total CPU : 9.4 of Master process - Step Wall : 0.0, Total Wall : 0.8 at Sun Aug 1 23:59:12 2021 + Step CPU : 0.5, Total CPU : 9.3 of Master process + Step Wall : 0.0, Total Wall : 0.8 at Thu Aug 12 14:07:40 2021 ==================================================== New geometry calculation in redundant coordinate @@ -1074,13 +1074,13 @@ I 1.1716957 3.5057589 -1.7904476 ---------------------------------------------------- - Step CPU : 0.0, Total CPU : 9.4 of Master process - Step Wall : 0.0, Total Wall : 0.8 at Sun Aug 1 23:59:12 2021 + Step CPU : 0.0, Total CPU : 9.3 of Master process + Step Wall : 0.0, Total Wall : 0.8 at Thu Aug 12 14:07:40 2021 - Nuclear repulsion energy = 65.220576609 Hartree + Nuclear repulsion energy = 65.220576611 Hartree - Step CPU : 0.0, Total CPU : 9.5 of Master process - Step Wall : 0.0, Total Wall : 0.8 at Sun Aug 1 23:59:12 2021 + Step CPU : 0.0, Total CPU : 9.3 of Master process + Step Wall : 0.0, Total Wall : 0.8 at Thu Aug 12 14:07:40 2021 ========================================================================== Restricted DFT calculation @@ -1121,8 +1121,8 @@ Alpha Virtual : 1.86903 1.99175 2.14655 6.87820 10.24448 Alpha Virtual : 18.73215 -------------------------------------------------------------------------------- - Step CPU : 0.9, Total CPU : 10.4 of Master process - Step Wall : 0.1, Total Wall : 0.9 at Sun Aug 1 23:59:12 2021 + Step CPU : 0.9, Total CPU : 10.2 of Master process + Step Wall : 0.1, Total Wall : 0.9 at Thu Aug 12 14:07:40 2021 =================================== DFT energy gradient calculation @@ -1149,8 +1149,8 @@ ==== Geometry converged ==== ============================ - Step CPU : 0.5, Total CPU : 10.9 of Master process - Step Wall : 0.0, Total Wall : 0.9 at Sun Aug 1 23:59:12 2021 + Step CPU : 0.5, Total CPU : 10.8 of Master process + Step Wall : 0.0, Total Wall : 0.9 at Thu Aug 12 14:07:40 2021 -------------------------------------------------------------------------------- Orbital Energies (Hartree) @@ -1442,12 +1442,12 @@ I 1.1716957 3.5057589 -1.7904476 ---------------------------------------------------- - Step CPU : 0.0, Total CPU : 10.9 of Master process - Step Wall : 0.0, Total Wall : 0.9 at Sun Aug 1 23:59:12 2021 + Step CPU : 0.0, Total CPU : 10.8 of Master process + Step Wall : 0.0, Total Wall : 0.9 at Thu Aug 12 14:07:40 2021 - Total CPU time : 10.9 seconds + Total CPU time : 10.8 seconds Total Wall time: 0.9 seconds ( 0 days 0 hours 0 minutes 0.9 seconds) - The job finished at Sun Aug 1 23:59:12 2021 + The job finished at Thu Aug 12 14:07:40 2021 Used memory : 1 MB Your calculation finished successfully with 0 warning. diff --git a/example/ecp-lanl2dz.out b/example/ecp-lanl2dz.out index 5c1ef04..08fd172 100644 --- a/example/ecp-lanl2dz.out +++ b/example/ecp-lanl2dz.out @@ -5,7 +5,7 @@ written by K. ISHIMURA ******************************************* - The job started at Sun Aug 1 23:59:12 2021 + The job started at Thu Aug 12 14:07:40 2021 Master node is smash.jp Number of processes = 2 Number of threads = 12 @@ -167,8 +167,8 @@ unlimit setenv OMP_STACKSIZE 1G - Step CPU : 0.5, Total CPU : 0.5 of Master process - Step Wall : 0.0, Total Wall : 0.0 at Sun Aug 1 23:59:12 2021 + Step CPU : 0.7, Total CPU : 0.7 of Master process + Step Wall : 0.1, Total Wall : 0.1 at Thu Aug 12 14:07:40 2021 ========================================================================== Restricted Hartree-Fock calculation @@ -381,7 +381,7 @@ 14 3 C S -0.006219 0.003711 -0.022901 -0.034766 -0.022692 15 3 C Px 0.027841 -0.016616 0.155586 0.236194 0.166375 16 3 C Py 0.028538 0.067254 0.007049 -0.044627 0.010644 - 17 3 C Pz 0.042544 0.049700 0.043317 0.016553 0.026572 + 17 3 C Pz 0.042544 0.049699 0.043317 0.016553 0.026572 18 3 C Px 0.009470 -0.005659 0.075407 0.114470 0.087852 19 3 C Py 0.008604 0.011748 -0.001014 -0.005016 0.036842 20 3 C Pz 0.005261 0.011835 0.004207 0.003620 -0.069832 @@ -425,7 +425,7 @@ 58 11 C S 0.007213 0.000634 -0.026071 0.032461 0.024328 59 11 C Px 0.032297 0.002834 -0.177126 0.220631 0.178448 60 11 C Py -0.000219 -0.083921 -0.011407 -0.041862 0.014403 - 61 11 C Pz -0.017065 0.047783 0.043243 -0.020909 -0.024355 + 61 11 C Pz -0.017064 0.047783 0.043243 -0.020909 -0.024355 62 11 C Px 0.010989 0.000972 -0.085839 0.106938 0.094219 63 11 C Py 0.002509 -0.016574 0.000608 -0.004088 0.025830 64 11 C Pz 0.000920 0.009898 0.004848 -0.003963 0.080037 @@ -491,9 +491,9 @@ 124 21 Fe D-1 -0.773008 0.346578 -0.000005 0.000005 -0.000045 125 21 Fe D0 -0.300145 -0.669448 -0.000004 -0.000005 -0.000005 126 21 Fe D+1 0.000004 -0.000008 0.033227 -0.225953 0.000079 - 127 21 Fe D+2 -0.173288 -0.386501 -0.000003 -0.000003 -0.000001 + 127 21 Fe D+2 -0.173289 -0.386501 -0.000003 -0.000003 -0.000001 128 21 Fe D-2 0.000000 0.000000 0.202638 0.029794 -0.000171 - 129 21 Fe D-1 -0.251936 0.112955 -0.000001 0.000001 -0.000014 + 129 21 Fe D-1 -0.251936 0.112956 -0.000001 0.000001 -0.000014 130 21 Fe D0 -0.097822 -0.218183 -0.000001 -0.000001 -0.000001 131 21 Fe D+1 0.000000 -0.000001 0.029796 -0.202629 0.000074 132 21 Fe D+2 -0.056478 -0.125970 -0.000001 -0.000001 -0.000000 @@ -645,7 +645,7 @@ 8 1 C Py 0.133834 0.072908 0.165087 -0.285191 0.124505 9 1 C Pz 0.050892 0.045151 0.141916 -0.075603 -0.088577 10 2 H S 0.012166 0.007124 -0.006191 0.008653 -0.000023 - 11 2 H S 0.089857 0.053243 0.032512 -0.045592 0.035006 + 11 2 H S 0.089857 0.053244 0.032512 -0.045592 0.035006 12 3 C S 0.000072 0.000199 0.020619 -0.006818 0.015813 13 3 C S -0.000704 -0.001627 -0.003340 0.001062 -0.016310 14 3 C S -0.015226 -0.036297 -0.577845 0.192659 -0.001172 @@ -768,8 +768,8 @@ 131 21 Fe D+1 -0.000097 -0.000067 -0.000172 -0.002179 -0.595165 132 21 Fe D+2 -0.046649 0.014181 -0.000022 0.000022 0.000011 - Step CPU : 16.0, Total CPU : 16.5 of Master process - Step Wall : 1.3, Total Wall : 1.4 at Sun Aug 1 23:59:13 2021 + Step CPU : 16.0, Total CPU : 16.7 of Master process + Step Wall : 1.3, Total Wall : 1.4 at Thu Aug 12 14:07:41 2021 ======================== Property calculation @@ -810,12 +810,12 @@ -0.0000 0.0000 -0.0000 0.0000 ---------------------------------------------- - Step CPU : 0.0, Total CPU : 16.5 of Master process - Step Wall : 0.0, Total Wall : 1.4 at Sun Aug 1 23:59:13 2021 + Step CPU : 0.0, Total CPU : 16.8 of Master process + Step Wall : 0.0, Total Wall : 1.4 at Thu Aug 12 14:07:41 2021 - Total CPU time : 16.6 seconds + Total CPU time : 16.8 seconds Total Wall time: 1.4 seconds ( 0 days 0 hours 0 minutes 1.4 seconds) - The job finished at Sun Aug 1 23:59:13 2021 + The job finished at Thu Aug 12 14:07:41 2021 Used memory : 4 MB Your calculation finished successfully with 0 warning. diff --git a/example/large-memory.out b/example/large-memory.out index 069bb66..b6dbf6a 100644 --- a/example/large-memory.out +++ b/example/large-memory.out @@ -5,7 +5,7 @@ written by K. ISHIMURA ******************************************* - The job started at Sun Aug 1 23:59:13 2021 + The job started at Thu Aug 12 14:07:41 2021 Master node is smash.jp Number of processes = 2 Number of threads = 12 @@ -224,8 +224,8 @@ unlimit setenv OMP_STACKSIZE 1G - Step CPU : 1.3, Total CPU : 1.3 of Master process - Step Wall : 0.1, Total Wall : 0.1 at Sun Aug 1 23:59:13 2021 + Step CPU : 1.2, Total CPU : 1.2 of Master process + Step Wall : 0.1, Total Wall : 0.1 at Thu Aug 12 14:07:41 2021 ========================================================================== Restricted Hartree-Fock calculation @@ -1791,19 +1791,19 @@ 360 112 H S 0.001998 -0.000271 -0.003084 0.011884 0.000331 361 113 H S 0.001668 0.000106 -0.002534 0.009674 -0.001350 - Step CPU : 166.3, Total CPU : 167.5 of Master process - Step Wall : 13.9, Total Wall : 14.0 at Sun Aug 1 23:59:27 2021 + Step CPU : 166.4, Total CPU : 167.5 of Master process + Step Wall : 13.9, Total Wall : 14.0 at Thu Aug 12 14:07:55 2021 - ============================================== + ================================================ MP2 calculation - ============================================== - Ncore= 62, Nvfz= 0 - ---------------------------------------------- + ================================================ + Ncore = 62 , Nvfz = 0 + ------------------------------------------------ Number of basis functions = 361 Number of basis shells = 237 Number of correlated occupied MOs = 164 Number of active virtual MOs = 135 - ---------------------------------------------- + ------------------------------------------------ == Single pass calculation == Start first and second integral transformations Start third and fourth integral transformations @@ -1816,17 +1816,17 @@ SCS-MP2 Correlation Energy = -3.436950605 HF + SCS-MP2 Energy = -2878.576286347 ------------------------------------------------- - Step CPU : 351.6, Total CPU : 519.1 of Master process - Step Wall : 29.3, Total Wall : 43.3 at Sun Aug 1 23:59:57 2021 + Step CPU : 353.2, Total CPU : 520.7 of Master process + Step Wall : 29.4, Total Wall : 43.4 at Thu Aug 12 14:08:25 2021 MP2 property calculations are skipped. - Step CPU : 0.0, Total CPU : 519.1 of Master process - Step Wall : 0.0, Total Wall : 43.3 at Sun Aug 1 23:59:57 2021 + Step CPU : 0.0, Total CPU : 520.7 of Master process + Step Wall : 0.0, Total Wall : 43.4 at Thu Aug 12 14:08:25 2021 - Total CPU time : 519.1 seconds - Total Wall time: 43.3 seconds - ( 0 days 0 hours 0 minutes 43.3 seconds) - The job finished at Sun Aug 1 23:59:57 2021 + Total CPU time : 520.7 seconds + Total Wall time: 43.4 seconds + ( 0 days 0 hours 0 minutes 43.4 seconds) + The job finished at Thu Aug 12 14:08:25 2021 Used memory : 9999 MB Your calculation finished successfully with 0 warning. diff --git a/example/mp2-energy.out b/example/mp2-energy.out index 0072e36..c005101 100644 --- a/example/mp2-energy.out +++ b/example/mp2-energy.out @@ -5,7 +5,7 @@ written by K. ISHIMURA ******************************************* - The job started at Sun Aug 1 23:59:57 2021 + The job started at Thu Aug 12 14:08:25 2021 Master node is smash.jp Number of processes = 2 Number of threads = 12 @@ -204,7 +204,7 @@ setenv OMP_STACKSIZE 1G Step CPU : 0.5, Total CPU : 0.5 of Master process - Step Wall : 0.1, Total Wall : 0.1 at Sun Aug 1 23:59:57 2021 + Step Wall : 0.1, Total Wall : 0.1 at Thu Aug 12 14:08:25 2021 ========================================================================== Restricted Hartree-Fock calculation @@ -1412,19 +1412,19 @@ 275 26 H S 0.020857 -0.006760 0.005617 0.001217 -0.003448 276 26 H S 0.117732 -0.221916 0.101757 0.013983 0.172398 - Step CPU : 63.5, Total CPU : 64.1 of Master process - Step Wall : 5.3, Total Wall : 5.4 at Mon Aug 2 00:00:02 2021 + Step CPU : 63.3, Total CPU : 63.8 of Master process + Step Wall : 5.3, Total Wall : 5.3 at Thu Aug 12 14:08:30 2021 - ============================================== + ================================================ MP2 calculation - ============================================== - Ncore= 26, Nvfz= 0 - ---------------------------------------------- + ================================================ + Ncore = 26 , Nvfz = 0 + ------------------------------------------------ Number of basis functions = 276 Number of basis shells = 128 Number of correlated occupied MOs = 46 Number of active virtual MOs = 204 - ---------------------------------------------- + ------------------------------------------------ == Single pass calculation == Start first and second integral transformations Start third and fourth integral transformations @@ -1437,17 +1437,17 @@ SCS-MP2 Correlation Energy = -2.389835115 HF + SCS-MP2 Energy = -1552.073660535 ------------------------------------------------- - Step CPU : 65.4, Total CPU : 129.5 of Master process - Step Wall : 5.5, Total Wall : 10.8 at Mon Aug 2 00:00:07 2021 + Step CPU : 65.6, Total CPU : 129.4 of Master process + Step Wall : 5.5, Total Wall : 10.8 at Thu Aug 12 14:08:35 2021 MP2 property calculations are skipped. - Step CPU : 0.0, Total CPU : 129.5 of Master process - Step Wall : 0.0, Total Wall : 10.8 at Mon Aug 2 00:00:07 2021 + Step CPU : 0.0, Total CPU : 129.4 of Master process + Step Wall : 0.0, Total Wall : 10.8 at Thu Aug 12 14:08:35 2021 - Total CPU time : 129.5 seconds + Total CPU time : 129.4 seconds Total Wall time: 10.8 seconds ( 0 days 0 hours 0 minutes 10.8 seconds) - The job finished at Mon Aug 2 00:00:07 2021 + The job finished at Thu Aug 12 14:08:35 2021 Used memory : 4265 MB Your calculation finished successfully with 0 warning. diff --git a/example/mp2-opt.out b/example/mp2-opt.out index 0a91302..8a0c038 100644 --- a/example/mp2-opt.out +++ b/example/mp2-opt.out @@ -5,7 +5,7 @@ written by K. ISHIMURA ******************************************* - The job started at Mon Aug 2 00:00:07 2021 + The job started at Thu Aug 12 14:08:36 2021 Master node is smash.jp Number of processes = 2 Number of threads = 12 @@ -161,8 +161,8 @@ unlimit setenv OMP_STACKSIZE 1G - Step CPU : 0.5, Total CPU : 0.5 of Master process - Step Wall : 0.1, Total Wall : 0.1 at Mon Aug 2 00:00:08 2021 + Step CPU : 0.4, Total CPU : 0.4 of Master process + Step Wall : 0.0, Total Wall : 0.0 at Thu Aug 12 14:08:36 2021 ========================================================================== Restricted Hartree-Fock calculation @@ -657,19 +657,21 @@ 105 25 H S -0.053996 0.030947 0.044952 0.050211 0.016386 106 26 H S 0.006958 0.044032 0.004893 0.043265 0.046609 - Step CPU : 7.0, Total CPU : 7.5 of Master process - Step Wall : 0.6, Total Wall : 0.6 at Mon Aug 2 00:00:08 2021 + Step CPU : 6.9, Total CPU : 7.3 of Master process + Step Wall : 0.6, Total Wall : 0.6 at Thu Aug 12 14:08:36 2021 - ============================================== + ================================================ MP2 energy gradient calculation - ============================================== - Ncore= 26, Nvfz= 0 - ---------------------------------------------- + ================================================ + Ncore = 26 , Nvfz = 0 + MaxMP2DIIS = 20 , MaxMP2Iter = 100 + ThreshMP2CPHF= 1.00E-10 + ------------------------------------------------ Number of basis functions = 106 Number of basis shells = 66 Number of correlated occupied MOs = 46 Number of active virtual MOs = 34 - ---------------------------------------------- + ------------------------------------------------ == Single pass calculation == Start Pass 1 Cycle 1 Z-Vector error= 2.443E-03 @@ -693,7 +695,7 @@ Cycle 19 Z-Vector error= 1.678E-10 Cycle 20 Z-Vector error= 6.345E-11 ------------------------------------------------- - Energy (Hartree) + Energy (Hartree) ------------------------------------------------- HF Energy = -1531.470157977 MP2 Correlation Energy = -0.944443274 @@ -740,8 +742,8 @@ Maximum gradient = 0.078085 RMS gradient = 0.025109 ----------------------------------- - Step CPU : 39.5, Total CPU : 47.0 of Master process - Step Wall : 3.3, Total Wall : 3.9 at Mon Aug 2 00:00:11 2021 + Step CPU : 39.5, Total CPU : 46.7 of Master process + Step Wall : 3.3, Total Wall : 3.9 at Thu Aug 12 14:08:39 2021 ==================================================== New geometry calculation in redundant coordinate @@ -953,13 +955,13 @@ H 4.2593865 1.6768441 -0.0180791 ---------------------------------------------------- - Step CPU : 0.1, Total CPU : 47.1 of Master process - Step Wall : 0.0, Total Wall : 3.9 at Mon Aug 2 00:00:11 2021 + Step CPU : 0.1, Total CPU : 46.8 of Master process + Step Wall : 0.0, Total Wall : 3.9 at Thu Aug 12 14:08:39 2021 Nuclear repulsion energy = 1429.954089627 Hartree - Step CPU : 0.0, Total CPU : 47.1 of Master process - Step Wall : 0.0, Total Wall : 3.9 at Mon Aug 2 00:00:11 2021 + Step CPU : 0.0, Total CPU : 46.8 of Master process + Step Wall : 0.0, Total Wall : 3.9 at Thu Aug 12 14:08:39 2021 ========================================================================== Restricted Hartree-Fock calculation @@ -1014,19 +1016,21 @@ Alpha Virtual : 0.78668 0.80279 0.85327 0.86040 0.87082 Alpha Virtual : 0.91721 0.93896 1.03407 1.07203 -------------------------------------------------------------------------------- - Step CPU : 4.9, Total CPU : 52.0 of Master process - Step Wall : 0.4, Total Wall : 4.3 at Mon Aug 2 00:00:12 2021 + Step CPU : 5.0, Total CPU : 51.8 of Master process + Step Wall : 0.4, Total Wall : 4.3 at Thu Aug 12 14:08:40 2021 - ============================================== + ================================================ MP2 energy gradient calculation - ============================================== - Ncore= 26, Nvfz= 0 - ---------------------------------------------- + ================================================ + Ncore = 26 , Nvfz = 0 + MaxMP2DIIS = 20 , MaxMP2Iter = 100 + ThreshMP2CPHF= 1.00E-10 + ------------------------------------------------ Number of basis functions = 106 Number of basis shells = 66 Number of correlated occupied MOs = 46 Number of active virtual MOs = 34 - ---------------------------------------------- + ------------------------------------------------ == Single pass calculation == Start Pass 1 Cycle 1 Z-Vector error= 2.714E-03 @@ -1051,7 +1055,7 @@ Cycle 20 Z-Vector error= 1.196E-10 Cycle 21 Z-Vector error= 5.554E-11 ------------------------------------------------- - Energy (Hartree) + Energy (Hartree) ------------------------------------------------- HF Energy = -1531.464091439 MP2 Correlation Energy = -0.992908400 @@ -1098,8 +1102,8 @@ Maximum gradient = 0.015832 RMS gradient = 0.006175 ----------------------------------- - Step CPU : 37.8, Total CPU : 89.8 of Master process - Step Wall : 3.2, Total Wall : 7.5 at Mon Aug 2 00:00:15 2021 + Step CPU : 38.0, Total CPU : 89.8 of Master process + Step Wall : 3.2, Total Wall : 7.5 at Thu Aug 12 14:08:43 2021 ==================================================== New geometry calculation in redundant coordinate @@ -1312,12 +1316,12 @@ ---------------------------------------------------- Step CPU : 0.1, Total CPU : 89.9 of Master process - Step Wall : 0.0, Total Wall : 7.5 at Mon Aug 2 00:00:15 2021 + Step Wall : 0.0, Total Wall : 7.5 at Thu Aug 12 14:08:43 2021 - Nuclear repulsion energy = 1429.206978836 Hartree + Nuclear repulsion energy = 1429.206978843 Hartree Step CPU : 0.0, Total CPU : 89.9 of Master process - Step Wall : 0.0, Total Wall : 7.5 at Mon Aug 2 00:00:15 2021 + Step Wall : 0.0, Total Wall : 7.5 at Thu Aug 12 14:08:43 2021 ========================================================================== Restricted Hartree-Fock calculation @@ -1327,12 +1331,12 @@ MaxDIIS = 20 , ThreshDIIS = 6.00E-01 -------------------------------------------------------------------------- Iter SubIt Total Energy Delta Energy Delta Density DIIS Error - 1 1 -1531.413321649 -1531.413321649 0.034557379 0.033219752 + 1 1 -1531.413321649 -1531.413321649 0.034557378 0.033219752 2 2 -1531.460682479 -0.047360830 0.013344816 0.009604570 3 3 -1531.461668383 -0.000985905 0.009985323 0.004125043 4 4 -1531.461851657 -0.000183274 0.005047879 0.002207091 5 5 -1531.461911590 -0.000059933 0.002578861 0.001227553 - 6 6 -1531.461920720 -0.000009131 0.002636024 0.000778516 + 6 6 -1531.461920720 -0.000009130 0.002636024 0.000778516 7 7 -1531.461925096 -0.000004376 0.000808218 0.000338421 8 8 -1531.461925824 -0.000000727 0.000712904 0.000167618 9 9 -1531.461926050 -0.000000227 0.000131264 0.000044490 @@ -1371,19 +1375,21 @@ Alpha Virtual : 0.77909 0.79611 0.85219 0.85864 0.86687 Alpha Virtual : 0.91648 0.93533 1.03569 1.07417 -------------------------------------------------------------------------------- - Step CPU : 4.5, Total CPU : 94.4 of Master process - Step Wall : 0.4, Total Wall : 7.9 at Mon Aug 2 00:00:15 2021 + Step CPU : 4.6, Total CPU : 94.5 of Master process + Step Wall : 0.4, Total Wall : 7.9 at Thu Aug 12 14:08:43 2021 - ============================================== + ================================================ MP2 energy gradient calculation - ============================================== - Ncore= 26, Nvfz= 0 - ---------------------------------------------- + ================================================ + Ncore = 26 , Nvfz = 0 + MaxMP2DIIS = 20 , MaxMP2Iter = 100 + ThreshMP2CPHF= 1.00E-10 + ------------------------------------------------ Number of basis functions = 106 Number of basis shells = 66 Number of correlated occupied MOs = 46 Number of active virtual MOs = 34 - ---------------------------------------------- + ------------------------------------------------ == Single pass calculation == Start Pass 1 Cycle 1 Z-Vector error= 2.729E-03 @@ -1408,7 +1414,7 @@ Cycle 20 Z-Vector error= 1.170E-10 Cycle 21 Z-Vector error= 5.406E-11 ------------------------------------------------- - Energy (Hartree) + Energy (Hartree) ------------------------------------------------- HF Energy = -1531.461926069 MP2 Correlation Energy = -0.997364876 @@ -1455,8 +1461,8 @@ Maximum gradient = 0.006592 RMS gradient = 0.001801 ----------------------------------- - Step CPU : 36.8, Total CPU : 131.3 of Master process - Step Wall : 3.1, Total Wall : 11.0 at Mon Aug 2 00:00:18 2021 + Step CPU : 36.7, Total CPU : 131.2 of Master process + Step Wall : 3.1, Total Wall : 10.9 at Thu Aug 12 14:08:46 2021 ==================================================== New geometry calculation in redundant coordinate @@ -1668,13 +1674,13 @@ H 4.2757711 1.6351831 -0.1243257 ---------------------------------------------------- - Step CPU : 0.1, Total CPU : 131.4 of Master process - Step Wall : 0.0, Total Wall : 11.0 at Mon Aug 2 00:00:18 2021 + Step CPU : 0.1, Total CPU : 131.3 of Master process + Step Wall : 0.0, Total Wall : 11.0 at Thu Aug 12 14:08:46 2021 - Nuclear repulsion energy = 1428.043964596 Hartree + Nuclear repulsion energy = 1428.043964595 Hartree - Step CPU : 0.0, Total CPU : 131.4 of Master process - Step Wall : 0.0, Total Wall : 11.0 at Mon Aug 2 00:00:18 2021 + Step CPU : 0.0, Total CPU : 131.3 of Master process + Step Wall : 0.0, Total Wall : 11.0 at Thu Aug 12 14:08:46 2021 ========================================================================== Restricted Hartree-Fock calculation @@ -1728,19 +1734,21 @@ Alpha Virtual : 0.77576 0.79382 0.85070 0.85837 0.86476 Alpha Virtual : 0.91761 0.93596 1.03605 1.07495 -------------------------------------------------------------------------------- - Step CPU : 4.6, Total CPU : 136.0 of Master process - Step Wall : 0.4, Total Wall : 11.4 at Mon Aug 2 00:00:19 2021 + Step CPU : 4.5, Total CPU : 135.8 of Master process + Step Wall : 0.4, Total Wall : 11.3 at Thu Aug 12 14:08:47 2021 - ============================================== + ================================================ MP2 energy gradient calculation - ============================================== - Ncore= 26, Nvfz= 0 - ---------------------------------------------- + ================================================ + Ncore = 26 , Nvfz = 0 + MaxMP2DIIS = 20 , MaxMP2Iter = 100 + ThreshMP2CPHF= 1.00E-10 + ------------------------------------------------ Number of basis functions = 106 Number of basis shells = 66 Number of correlated occupied MOs = 46 Number of active virtual MOs = 34 - ---------------------------------------------- + ------------------------------------------------ == Single pass calculation == Start Pass 1 Cycle 1 Z-Vector error= 2.723E-03 @@ -1765,7 +1773,7 @@ Cycle 20 Z-Vector error= 1.155E-10 Cycle 21 Z-Vector error= 5.358E-11 ------------------------------------------------- - Energy (Hartree) + Energy (Hartree) ------------------------------------------------- HF Energy = -1531.461172506 MP2 Correlation Energy = -0.998524581 @@ -1786,7 +1794,7 @@ C 0.0005237 -0.0004458 0.0003359 C -0.0017274 -0.0020789 0.0008817 S 0.0006939 0.0009653 -0.0011892 - C 0.0015761 -0.0003589 0.0001160 + C 0.0015761 -0.0003589 0.0001159 N -0.0006939 -0.0003169 -0.0013075 C 0.0015750 0.0007196 0.0023922 C -0.0000802 0.0007749 -0.0001059 @@ -1812,8 +1820,8 @@ Maximum gradient = 0.005040 RMS gradient = 0.001133 ----------------------------------- - Step CPU : 37.3, Total CPU : 173.4 of Master process - Step Wall : 3.1, Total Wall : 14.5 at Mon Aug 2 00:00:22 2021 + Step CPU : 37.3, Total CPU : 173.2 of Master process + Step Wall : 3.1, Total Wall : 14.4 at Thu Aug 12 14:08:50 2021 ==================================================== New geometry calculation in redundant coordinate @@ -2025,13 +2033,13 @@ H 4.2814340 1.6297984 -0.1966979 ---------------------------------------------------- - Step CPU : 0.1, Total CPU : 173.4 of Master process - Step Wall : 0.0, Total Wall : 14.5 at Mon Aug 2 00:00:22 2021 + Step CPU : 0.1, Total CPU : 173.2 of Master process + Step Wall : 0.0, Total Wall : 14.4 at Thu Aug 12 14:08:50 2021 - Nuclear repulsion energy = 1428.639069482 Hartree + Nuclear repulsion energy = 1428.639069477 Hartree - Step CPU : 0.0, Total CPU : 173.4 of Master process - Step Wall : 0.0, Total Wall : 14.5 at Mon Aug 2 00:00:22 2021 + Step CPU : 0.0, Total CPU : 173.2 of Master process + Step Wall : 0.0, Total Wall : 14.4 at Thu Aug 12 14:08:50 2021 ========================================================================== Restricted Hartree-Fock calculation @@ -2045,7 +2053,7 @@ 2 2 -1531.457637763 -0.023806171 0.025831349 0.020955655 3 3 -1531.460435991 -0.002798228 0.014262763 0.009035015 4 4 -1531.460935984 -0.000499993 0.004386434 0.002727188 - 5 5 -1531.461017226 -0.000081241 0.003439259 0.001559477 + 5 5 -1531.461017226 -0.000081242 0.003439259 0.001559477 6 6 -1531.461038126 -0.000020900 0.002200228 0.000861114 7 7 -1531.461043531 -0.000005405 0.001117039 0.000447500 8 8 -1531.461044902 -0.000001371 0.000744696 0.000202524 @@ -2085,19 +2093,21 @@ Alpha Virtual : 0.77344 0.79241 0.84943 0.85781 0.86364 Alpha Virtual : 0.91886 0.93734 1.03569 1.07496 -------------------------------------------------------------------------------- - Step CPU : 4.5, Total CPU : 178.0 of Master process - Step Wall : 0.4, Total Wall : 14.9 at Mon Aug 2 00:00:22 2021 + Step CPU : 4.6, Total CPU : 177.8 of Master process + Step Wall : 0.4, Total Wall : 14.8 at Thu Aug 12 14:08:50 2021 - ============================================== + ================================================ MP2 energy gradient calculation - ============================================== - Ncore= 26, Nvfz= 0 - ---------------------------------------------- + ================================================ + Ncore = 26 , Nvfz = 0 + MaxMP2DIIS = 20 , MaxMP2Iter = 100 + ThreshMP2CPHF= 1.00E-10 + ------------------------------------------------ Number of basis functions = 106 Number of basis shells = 66 Number of correlated occupied MOs = 46 Number of active virtual MOs = 34 - ---------------------------------------------- + ------------------------------------------------ == Single pass calculation == Start Pass 1 Cycle 1 Z-Vector error= 2.717E-03 @@ -2122,7 +2132,7 @@ Cycle 20 Z-Vector error= 1.188E-10 Cycle 21 Z-Vector error= 5.434E-11 ------------------------------------------------- - Energy (Hartree) + Energy (Hartree) ------------------------------------------------- HF Energy = -1531.461045258 MP2 Correlation Energy = -0.998780600 @@ -2169,8 +2179,8 @@ Maximum gradient = 0.006693 RMS gradient = 0.001800 ----------------------------------- - Step CPU : 36.7, Total CPU : 214.7 of Master process - Step Wall : 3.1, Total Wall : 17.9 at Mon Aug 2 00:00:25 2021 + Step CPU : 36.8, Total CPU : 214.6 of Master process + Step Wall : 3.1, Total Wall : 17.9 at Thu Aug 12 14:08:53 2021 ==================================================== New geometry calculation in redundant coordinate @@ -2382,13 +2392,13 @@ H 4.2694785 1.6212924 -0.2361316 ---------------------------------------------------- - Step CPU : 0.1, Total CPU : 214.8 of Master process - Step Wall : 0.0, Total Wall : 17.9 at Mon Aug 2 00:00:25 2021 + Step CPU : 0.1, Total CPU : 214.7 of Master process + Step Wall : 0.0, Total Wall : 17.9 at Thu Aug 12 14:08:53 2021 Nuclear repulsion energy = 1429.160477563 Hartree - Step CPU : 0.0, Total CPU : 214.8 of Master process - Step Wall : 0.0, Total Wall : 17.9 at Mon Aug 2 00:00:25 2021 + Step CPU : 0.0, Total CPU : 214.7 of Master process + Step Wall : 0.0, Total Wall : 17.9 at Thu Aug 12 14:08:53 2021 ========================================================================== Restricted Hartree-Fock calculation @@ -2442,19 +2452,21 @@ Alpha Virtual : 0.77327 0.79260 0.84988 0.85689 0.86427 Alpha Virtual : 0.91961 0.93756 1.03507 1.07414 -------------------------------------------------------------------------------- - Step CPU : 4.3, Total CPU : 219.2 of Master process - Step Wall : 0.4, Total Wall : 18.3 at Mon Aug 2 00:00:26 2021 + Step CPU : 4.4, Total CPU : 219.1 of Master process + Step Wall : 0.4, Total Wall : 18.3 at Thu Aug 12 14:08:54 2021 - ============================================== + ================================================ MP2 energy gradient calculation - ============================================== - Ncore= 26, Nvfz= 0 - ---------------------------------------------- + ================================================ + Ncore = 26 , Nvfz = 0 + MaxMP2DIIS = 20 , MaxMP2Iter = 100 + ThreshMP2CPHF= 1.00E-10 + ------------------------------------------------ Number of basis functions = 106 Number of basis shells = 66 Number of correlated occupied MOs = 46 Number of active virtual MOs = 34 - ---------------------------------------------- + ------------------------------------------------ == Single pass calculation == Start Pass 1 Cycle 1 Z-Vector error= 2.720E-03 @@ -2479,7 +2491,7 @@ Cycle 20 Z-Vector error= 1.169E-10 Cycle 21 Z-Vector error= 5.368E-11 ------------------------------------------------- - Energy (Hartree) + Energy (Hartree) ------------------------------------------------- HF Energy = -1531.461733196 MP2 Correlation Energy = -0.998516441 @@ -2526,8 +2538,8 @@ Maximum gradient = 0.002426 RMS gradient = 0.000816 ----------------------------------- - Step CPU : 37.4, Total CPU : 256.5 of Master process - Step Wall : 3.1, Total Wall : 21.4 at Mon Aug 2 00:00:29 2021 + Step CPU : 36.8, Total CPU : 256.0 of Master process + Step Wall : 3.1, Total Wall : 21.3 at Thu Aug 12 14:08:57 2021 ==================================================== New geometry calculation in redundant coordinate @@ -2714,7 +2726,7 @@ C -0.1545213 0.1636880 0.2655074 N -0.7744391 -1.0050042 0.5968065 C -2.1954074 -0.8051580 0.3165464 - C -3.2039514 -1.8048493 0.5313538 + C -3.2039514 -1.8048493 0.5313539 C -4.5358641 -1.5069457 0.2304755 C -4.9021192 -0.2082910 -0.2905664 C -3.9211808 0.7847508 -0.5058823 @@ -2739,13 +2751,13 @@ H 4.2654469 1.5993605 -0.3031413 ---------------------------------------------------- - Step CPU : 0.1, Total CPU : 256.6 of Master process - Step Wall : 0.0, Total Wall : 21.4 at Mon Aug 2 00:00:29 2021 + Step CPU : 0.1, Total CPU : 256.0 of Master process + Step Wall : 0.0, Total Wall : 21.3 at Thu Aug 12 14:08:57 2021 - Nuclear repulsion energy = 1429.963771725 Hartree + Nuclear repulsion energy = 1429.963771724 Hartree - Step CPU : 0.0, Total CPU : 256.6 of Master process - Step Wall : 0.0, Total Wall : 21.4 at Mon Aug 2 00:00:29 2021 + Step CPU : 0.0, Total CPU : 256.0 of Master process + Step Wall : 0.0, Total Wall : 21.3 at Thu Aug 12 14:08:57 2021 ========================================================================== Restricted Hartree-Fock calculation @@ -2797,19 +2809,21 @@ Alpha Virtual : 0.77331 0.79300 0.85052 0.85638 0.86521 Alpha Virtual : 0.92066 0.93849 1.03543 1.07429 -------------------------------------------------------------------------------- - Step CPU : 3.9, Total CPU : 260.6 of Master process - Step Wall : 0.3, Total Wall : 21.7 at Mon Aug 2 00:00:29 2021 + Step CPU : 4.0, Total CPU : 260.0 of Master process + Step Wall : 0.3, Total Wall : 21.7 at Thu Aug 12 14:08:57 2021 - ============================================== + ================================================ MP2 energy gradient calculation - ============================================== - Ncore= 26, Nvfz= 0 - ---------------------------------------------- + ================================================ + Ncore = 26 , Nvfz = 0 + MaxMP2DIIS = 20 , MaxMP2Iter = 100 + ThreshMP2CPHF= 1.00E-10 + ------------------------------------------------ Number of basis functions = 106 Number of basis shells = 66 Number of correlated occupied MOs = 46 Number of active virtual MOs = 34 - ---------------------------------------------- + ------------------------------------------------ == Single pass calculation == Start Pass 1 Cycle 1 Z-Vector error= 2.727E-03 @@ -2834,7 +2848,7 @@ Cycle 20 Z-Vector error= 1.144E-10 Cycle 21 Z-Vector error= 5.230E-11 ------------------------------------------------- - Energy (Hartree) + Energy (Hartree) ------------------------------------------------- HF Energy = -1531.462215032 MP2 Correlation Energy = -0.998247861 @@ -2881,8 +2895,8 @@ Maximum gradient = 0.001503 RMS gradient = 0.000423 ----------------------------------- - Step CPU : 37.1, Total CPU : 297.7 of Master process - Step Wall : 3.1, Total Wall : 24.8 at Mon Aug 2 00:00:32 2021 + Step CPU : 37.2, Total CPU : 297.2 of Master process + Step Wall : 3.1, Total Wall : 24.8 at Thu Aug 12 14:09:00 2021 ==================================================== New geometry calculation in redundant coordinate @@ -3094,13 +3108,13 @@ H 4.2693365 1.5653515 -0.3990805 ---------------------------------------------------- - Step CPU : 0.1, Total CPU : 297.7 of Master process - Step Wall : 0.0, Total Wall : 24.8 at Mon Aug 2 00:00:32 2021 + Step CPU : 0.1, Total CPU : 297.3 of Master process + Step Wall : 0.0, Total Wall : 24.8 at Thu Aug 12 14:09:00 2021 - Nuclear repulsion energy = 1430.301570408 Hartree + Nuclear repulsion energy = 1430.301570402 Hartree - Step CPU : 0.0, Total CPU : 297.7 of Master process - Step Wall : 0.0, Total Wall : 24.8 at Mon Aug 2 00:00:32 2021 + Step CPU : 0.0, Total CPU : 297.3 of Master process + Step Wall : 0.0, Total Wall : 24.8 at Thu Aug 12 14:09:00 2021 ========================================================================== Restricted Hartree-Fock calculation @@ -3110,8 +3124,8 @@ MaxDIIS = 20 , ThreshDIIS = 6.00E-01 -------------------------------------------------------------------------- Iter SubIt Total Energy Delta Energy Delta Density DIIS Error - 1 1 -1531.432842713 -1531.432842713 0.046275023 0.065090163 - 2 2 -1531.459333556 -0.026490843 0.016389903 0.011601907 + 1 1 -1531.432842712 -1531.432842712 0.046275024 0.065090164 + 2 2 -1531.459333556 -0.026490844 0.016389903 0.011601907 3 3 -1531.461937061 -0.002603504 0.010801595 0.004001685 4 4 -1531.462343222 -0.000406162 0.002184649 0.001048111 5 5 -1531.462364876 -0.000021654 0.002476579 0.000532804 @@ -3154,19 +3168,21 @@ Alpha Virtual : 0.77291 0.79318 0.85063 0.85604 0.86548 Alpha Virtual : 0.92140 0.93973 1.03565 1.07444 -------------------------------------------------------------------------------- - Step CPU : 4.5, Total CPU : 302.3 of Master process - Step Wall : 0.4, Total Wall : 25.2 at Mon Aug 2 00:00:33 2021 + Step CPU : 4.5, Total CPU : 301.9 of Master process + Step Wall : 0.4, Total Wall : 25.2 at Thu Aug 12 14:09:01 2021 - ============================================== + ================================================ MP2 energy gradient calculation - ============================================== - Ncore= 26, Nvfz= 0 - ---------------------------------------------- + ================================================ + Ncore = 26 , Nvfz = 0 + MaxMP2DIIS = 20 , MaxMP2Iter = 100 + ThreshMP2CPHF= 1.00E-10 + ------------------------------------------------ Number of basis functions = 106 Number of basis shells = 66 Number of correlated occupied MOs = 46 Number of active virtual MOs = 34 - ---------------------------------------------- + ------------------------------------------------ == Single pass calculation == Start Pass 1 Cycle 1 Z-Vector error= 2.731E-03 @@ -3191,7 +3207,7 @@ Cycle 20 Z-Vector error= 1.074E-10 Cycle 21 Z-Vector error= 4.827E-11 ------------------------------------------------- - Energy (Hartree) + Energy (Hartree) ------------------------------------------------- HF Energy = -1531.462377090 MP2 Correlation Energy = -0.998228877 @@ -3238,8 +3254,8 @@ Maximum gradient = 0.001745 RMS gradient = 0.000419 ----------------------------------- - Step CPU : 36.9, Total CPU : 339.2 of Master process - Step Wall : 3.1, Total Wall : 28.3 at Mon Aug 2 00:00:36 2021 + Step CPU : 37.5, Total CPU : 339.4 of Master process + Step Wall : 3.1, Total Wall : 28.3 at Thu Aug 12 14:09:04 2021 ==================================================== New geometry calculation in redundant coordinate @@ -3451,13 +3467,13 @@ H 4.2824988 1.5461734 -0.4444462 ---------------------------------------------------- - Step CPU : 0.1, Total CPU : 339.3 of Master process - Step Wall : 0.0, Total Wall : 28.3 at Mon Aug 2 00:00:36 2021 + Step CPU : 0.1, Total CPU : 339.4 of Master process + Step Wall : 0.0, Total Wall : 28.3 at Thu Aug 12 14:09:04 2021 - Nuclear repulsion energy = 1430.509812225 Hartree + Nuclear repulsion energy = 1430.509812231 Hartree - Step CPU : 0.0, Total CPU : 339.3 of Master process - Step Wall : 0.0, Total Wall : 28.3 at Mon Aug 2 00:00:36 2021 + Step CPU : 0.0, Total CPU : 339.4 of Master process + Step Wall : 0.0, Total Wall : 28.3 at Thu Aug 12 14:09:04 2021 ========================================================================== Restricted Hartree-Fock calculation @@ -3467,7 +3483,7 @@ MaxDIIS = 20 , ThreshDIIS = 6.00E-01 -------------------------------------------------------------------------- Iter SubIt Total Energy Delta Energy Delta Density DIIS Error - 1 1 -1531.447086271 -1531.447086271 0.038317603 0.037459540 + 1 1 -1531.447086272 -1531.447086272 0.038317603 0.037459540 2 2 -1531.460907714 -0.013821443 0.012656979 0.008145983 3 3 -1531.462046331 -0.001138617 0.007300692 0.002782748 4 4 -1531.462224673 -0.000178342 0.001674882 0.000728571 @@ -3509,19 +3525,21 @@ Alpha Virtual : 0.77242 0.79296 0.85043 0.85589 0.86534 Alpha Virtual : 0.92156 0.94059 1.03551 1.07426 -------------------------------------------------------------------------------- - Step CPU : 4.0, Total CPU : 343.3 of Master process - Step Wall : 0.3, Total Wall : 28.6 at Mon Aug 2 00:00:36 2021 + Step CPU : 4.0, Total CPU : 343.4 of Master process + Step Wall : 0.3, Total Wall : 28.6 at Thu Aug 12 14:09:04 2021 - ============================================== + ================================================ MP2 energy gradient calculation - ============================================== - Ncore= 26, Nvfz= 0 - ---------------------------------------------- + ================================================ + Ncore = 26 , Nvfz = 0 + MaxMP2DIIS = 20 , MaxMP2Iter = 100 + ThreshMP2CPHF= 1.00E-10 + ------------------------------------------------ Number of basis functions = 106 Number of basis shells = 66 Number of correlated occupied MOs = 46 Number of active virtual MOs = 34 - ---------------------------------------------- + ------------------------------------------------ == Single pass calculation == Start Pass 1 Cycle 1 Z-Vector error= 2.736E-03 @@ -3546,7 +3564,7 @@ Cycle 20 Z-Vector error= 1.031E-10 Cycle 21 Z-Vector error= 4.538E-11 ------------------------------------------------- - Energy (Hartree) + Energy (Hartree) ------------------------------------------------- HF Energy = -1531.462240763 MP2 Correlation Energy = -0.998439154 @@ -3593,8 +3611,8 @@ Maximum gradient = 0.000799 RMS gradient = 0.000269 ----------------------------------- - Step CPU : 37.0, Total CPU : 380.3 of Master process - Step Wall : 3.1, Total Wall : 31.7 at Mon Aug 2 00:00:39 2021 + Step CPU : 37.1, Total CPU : 380.5 of Master process + Step Wall : 3.1, Total Wall : 31.7 at Thu Aug 12 14:09:07 2021 ==================================================== New geometry calculation in redundant coordinate @@ -3771,7 +3789,7 @@ H -0.0200261 -0.0256974 0.0615833 H 0.0112912 0.0407228 0.0163445 H -0.0129914 0.0333573 -0.0342274 - H 0.0216816 -0.0166929 -0.0264062 + H 0.0216816 -0.0166929 -0.0264063 ---------------------------------------------------- ---------------------------------------------------- @@ -3806,13 +3824,13 @@ H 4.3041804 1.5294805 -0.4708525 ---------------------------------------------------- - Step CPU : 0.1, Total CPU : 380.4 of Master process - Step Wall : 0.0, Total Wall : 31.7 at Mon Aug 2 00:00:39 2021 + Step CPU : 0.1, Total CPU : 380.6 of Master process + Step Wall : 0.0, Total Wall : 31.7 at Thu Aug 12 14:09:07 2021 - Nuclear repulsion energy = 1430.926824695 Hartree + Nuclear repulsion energy = 1430.926824697 Hartree - Step CPU : 0.0, Total CPU : 380.4 of Master process - Step Wall : 0.0, Total Wall : 31.7 at Mon Aug 2 00:00:39 2021 + Step CPU : 0.0, Total CPU : 380.6 of Master process + Step Wall : 0.0, Total Wall : 31.7 at Thu Aug 12 14:09:07 2021 ========================================================================== Restricted Hartree-Fock calculation @@ -3822,8 +3840,8 @@ MaxDIIS = 20 , ThreshDIIS = 6.00E-01 -------------------------------------------------------------------------- Iter SubIt Total Energy Delta Energy Delta Density DIIS Error - 1 1 -1531.451166572 -1531.451166572 0.036818173 0.030951017 - 2 2 -1531.461176013 -0.010009442 0.011651220 0.006023370 + 1 1 -1531.451166572 -1531.451166572 0.036818173 0.030951018 + 2 2 -1531.461176013 -0.010009442 0.011651221 0.006023370 3 3 -1531.461997700 -0.000821686 0.006767607 0.002077337 4 4 -1531.462128584 -0.000130884 0.001529092 0.000530543 5 5 -1531.462136067 -0.000007483 0.002119409 0.000282513 @@ -3864,19 +3882,21 @@ Alpha Virtual : 0.77218 0.79269 0.85020 0.85591 0.86523 Alpha Virtual : 0.92168 0.94145 1.03545 1.07416 -------------------------------------------------------------------------------- - Step CPU : 3.9, Total CPU : 384.3 of Master process - Step Wall : 0.3, Total Wall : 32.0 at Mon Aug 2 00:00:40 2021 + Step CPU : 3.9, Total CPU : 384.5 of Master process + Step Wall : 0.3, Total Wall : 32.1 at Thu Aug 12 14:09:08 2021 - ============================================== + ================================================ MP2 energy gradient calculation - ============================================== - Ncore= 26, Nvfz= 0 - ---------------------------------------------- + ================================================ + Ncore = 26 , Nvfz = 0 + MaxMP2DIIS = 20 , MaxMP2Iter = 100 + ThreshMP2CPHF= 1.00E-10 + ------------------------------------------------ Number of basis functions = 106 Number of basis shells = 66 Number of correlated occupied MOs = 46 Number of active virtual MOs = 34 - ---------------------------------------------- + ------------------------------------------------ == Single pass calculation == Start Pass 1 Cycle 1 Z-Vector error= 2.740E-03 @@ -3900,7 +3920,7 @@ Cycle 19 Z-Vector error= 2.470E-10 Cycle 20 Z-Vector error= 9.771E-11 ------------------------------------------------- - Energy (Hartree) + Energy (Hartree) ------------------------------------------------- HF Energy = -1531.462140898 MP2 Correlation Energy = -0.998590712 @@ -3947,8 +3967,8 @@ Maximum gradient = 0.000965 RMS gradient = 0.000241 ----------------------------------- - Step CPU : 36.6, Total CPU : 420.9 of Master process - Step Wall : 3.0, Total Wall : 35.1 at Mon Aug 2 00:00:43 2021 + Step CPU : 36.6, Total CPU : 421.1 of Master process + Step Wall : 3.1, Total Wall : 35.1 at Thu Aug 12 14:09:11 2021 ==================================================== New geometry calculation in redundant coordinate @@ -4160,13 +4180,13 @@ H 4.3228410 1.5149928 -0.4909428 ---------------------------------------------------- - Step CPU : 0.1, Total CPU : 421.0 of Master process - Step Wall : 0.0, Total Wall : 35.1 at Mon Aug 2 00:00:43 2021 + Step CPU : 0.1, Total CPU : 421.2 of Master process + Step Wall : 0.0, Total Wall : 35.1 at Thu Aug 12 14:09:11 2021 - Nuclear repulsion energy = 1431.278458823 Hartree + Nuclear repulsion energy = 1431.278458818 Hartree - Step CPU : 0.0, Total CPU : 421.0 of Master process - Step Wall : 0.0, Total Wall : 35.1 at Mon Aug 2 00:00:43 2021 + Step CPU : 0.0, Total CPU : 421.2 of Master process + Step Wall : 0.0, Total Wall : 35.1 at Thu Aug 12 14:09:11 2021 ========================================================================== Restricted Hartree-Fock calculation @@ -4219,19 +4239,21 @@ Alpha Virtual : 0.77219 0.79252 0.85000 0.85606 0.86504 Alpha Virtual : 0.92185 0.94204 1.03545 1.07418 -------------------------------------------------------------------------------- - Step CPU : 4.1, Total CPU : 425.1 of Master process - Step Wall : 0.3, Total Wall : 35.4 at Mon Aug 2 00:00:43 2021 + Step CPU : 4.3, Total CPU : 425.5 of Master process + Step Wall : 0.4, Total Wall : 35.5 at Thu Aug 12 14:09:11 2021 - ============================================== + ================================================ MP2 energy gradient calculation - ============================================== - Ncore= 26, Nvfz= 0 - ---------------------------------------------- + ================================================ + Ncore = 26 , Nvfz = 0 + MaxMP2DIIS = 20 , MaxMP2Iter = 100 + ThreshMP2CPHF= 1.00E-10 + ------------------------------------------------ Number of basis functions = 106 Number of basis shells = 66 Number of correlated occupied MOs = 46 Number of active virtual MOs = 34 - ---------------------------------------------- + ------------------------------------------------ == Single pass calculation == Start Pass 1 Cycle 1 Z-Vector error= 2.740E-03 @@ -4255,7 +4277,7 @@ Cycle 19 Z-Vector error= 2.422E-10 Cycle 20 Z-Vector error= 9.350E-11 ------------------------------------------------- - Energy (Hartree) + Energy (Hartree) ------------------------------------------------- HF Energy = -1531.462170751 MP2 Correlation Energy = -0.998590096 @@ -4302,8 +4324,8 @@ Maximum gradient = 0.000693 RMS gradient = 0.000182 ----------------------------------- - Step CPU : 36.5, Total CPU : 461.6 of Master process - Step Wall : 3.0, Total Wall : 38.5 at Mon Aug 2 00:00:46 2021 + Step CPU : 37.1, Total CPU : 462.5 of Master process + Step Wall : 3.1, Total Wall : 38.6 at Thu Aug 12 14:09:14 2021 ==================================================== New geometry calculation in redundant coordinate @@ -4515,13 +4537,13 @@ H 4.3305178 1.5057982 -0.5072105 ---------------------------------------------------- - Step CPU : 0.1, Total CPU : 461.6 of Master process - Step Wall : 0.0, Total Wall : 38.5 at Mon Aug 2 00:00:46 2021 + Step CPU : 0.1, Total CPU : 462.6 of Master process + Step Wall : 0.0, Total Wall : 38.6 at Thu Aug 12 14:09:14 2021 - Nuclear repulsion energy = 1431.543758394 Hartree + Nuclear repulsion energy = 1431.543758391 Hartree - Step CPU : 0.0, Total CPU : 461.6 of Master process - Step Wall : 0.0, Total Wall : 38.5 at Mon Aug 2 00:00:46 2021 + Step CPU : 0.0, Total CPU : 462.6 of Master process + Step Wall : 0.0, Total Wall : 38.6 at Thu Aug 12 14:09:14 2021 ========================================================================== Restricted Hartree-Fock calculation @@ -4532,7 +4554,7 @@ -------------------------------------------------------------------------- Iter SubIt Total Energy Delta Energy Delta Density DIIS Error 1 1 -1531.459750823 -1531.459750823 0.017327044 0.017888890 - 2 2 -1531.461939378 -0.002188556 0.005610536 0.003660688 + 2 2 -1531.461939378 -0.002188556 0.005610536 0.003660687 3 3 -1531.462222424 -0.000283045 0.003500541 0.001257913 4 4 -1531.462268110 -0.000045687 0.001029846 0.000305733 5 5 -1531.462270726 -0.000002616 0.000729496 0.000114537 @@ -4573,19 +4595,21 @@ Alpha Virtual : 0.77220 0.79249 0.85009 0.85602 0.86509 Alpha Virtual : 0.92198 0.94231 1.03548 1.07419 -------------------------------------------------------------------------------- - Step CPU : 3.8, Total CPU : 465.5 of Master process - Step Wall : 0.3, Total Wall : 38.8 at Mon Aug 2 00:00:46 2021 + Step CPU : 3.8, Total CPU : 466.4 of Master process + Step Wall : 0.3, Total Wall : 38.9 at Thu Aug 12 14:09:14 2021 - ============================================== + ================================================ MP2 energy gradient calculation - ============================================== - Ncore= 26, Nvfz= 0 - ---------------------------------------------- + ================================================ + Ncore = 26 , Nvfz = 0 + MaxMP2DIIS = 20 , MaxMP2Iter = 100 + ThreshMP2CPHF= 1.00E-10 + ------------------------------------------------ Number of basis functions = 106 Number of basis shells = 66 Number of correlated occupied MOs = 46 Number of active virtual MOs = 34 - ---------------------------------------------- + ------------------------------------------------ == Single pass calculation == Start Pass 1 Cycle 1 Z-Vector error= 2.739E-03 @@ -4609,7 +4633,7 @@ Cycle 19 Z-Vector error= 2.393E-10 Cycle 20 Z-Vector error= 9.163E-11 ------------------------------------------------- - Energy (Hartree) + Energy (Hartree) ------------------------------------------------- HF Energy = -1531.462271777 MP2 Correlation Energy = -0.998496828 @@ -4656,8 +4680,8 @@ Maximum gradient = 0.000235 RMS gradient = 0.000086 ----------------------------------- - Step CPU : 37.2, Total CPU : 502.7 of Master process - Step Wall : 3.1, Total Wall : 41.9 at Mon Aug 2 00:00:49 2021 + Step CPU : 36.9, Total CPU : 503.4 of Master process + Step Wall : 3.1, Total Wall : 42.0 at Thu Aug 12 14:09:18 2021 ==================================================== New geometry calculation in redundant coordinate @@ -4869,13 +4893,13 @@ H 4.3307593 1.5014885 -0.5156314 ---------------------------------------------------- - Step CPU : 0.1, Total CPU : 502.8 of Master process - Step Wall : 0.0, Total Wall : 41.9 at Mon Aug 2 00:00:49 2021 + Step CPU : 0.1, Total CPU : 503.4 of Master process + Step Wall : 0.0, Total Wall : 42.0 at Thu Aug 12 14:09:18 2021 - Nuclear repulsion energy = 1431.623114290 Hartree + Nuclear repulsion energy = 1431.623114291 Hartree - Step CPU : 0.0, Total CPU : 502.8 of Master process - Step Wall : 0.0, Total Wall : 41.9 at Mon Aug 2 00:00:49 2021 + Step CPU : 0.0, Total CPU : 503.4 of Master process + Step Wall : 0.0, Total Wall : 42.0 at Thu Aug 12 14:09:18 2021 ========================================================================== Restricted Hartree-Fock calculation @@ -4926,19 +4950,21 @@ Alpha Virtual : 0.77226 0.79256 0.85017 0.85599 0.86515 Alpha Virtual : 0.92200 0.94235 1.03553 1.07423 -------------------------------------------------------------------------------- - Step CPU : 3.4, Total CPU : 506.2 of Master process - Step Wall : 0.3, Total Wall : 42.2 at Mon Aug 2 00:00:50 2021 + Step CPU : 3.4, Total CPU : 506.8 of Master process + Step Wall : 0.3, Total Wall : 42.3 at Thu Aug 12 14:09:18 2021 - ============================================== + ================================================ MP2 energy gradient calculation - ============================================== - Ncore= 26, Nvfz= 0 - ---------------------------------------------- + ================================================ + Ncore = 26 , Nvfz = 0 + MaxMP2DIIS = 20 , MaxMP2Iter = 100 + ThreshMP2CPHF= 1.00E-10 + ------------------------------------------------ Number of basis functions = 106 Number of basis shells = 66 Number of correlated occupied MOs = 46 Number of active virtual MOs = 34 - ---------------------------------------------- + ------------------------------------------------ == Single pass calculation == Start Pass 1 Cycle 1 Z-Vector error= 2.739E-03 @@ -4962,7 +4988,7 @@ Cycle 19 Z-Vector error= 2.385E-10 Cycle 20 Z-Vector error= 9.107E-11 ------------------------------------------------- - Energy (Hartree) + Energy (Hartree) ------------------------------------------------- HF Energy = -1531.462303332 MP2 Correlation Energy = -0.998466584 @@ -5009,8 +5035,8 @@ Maximum gradient = 0.000105 RMS gradient = 0.000035 ----------------------------------- - Step CPU : 36.6, Total CPU : 542.8 of Master process - Step Wall : 3.1, Total Wall : 45.3 at Mon Aug 2 00:00:53 2021 + Step CPU : 37.1, Total CPU : 544.0 of Master process + Step Wall : 3.1, Total Wall : 45.3 at Thu Aug 12 14:09:21 2021 ==================================================== New geometry calculation in redundant coordinate @@ -5222,13 +5248,13 @@ H 4.3287248 1.4993459 -0.5213154 ---------------------------------------------------- - Step CPU : 0.1, Total CPU : 542.9 of Master process - Step Wall : 0.0, Total Wall : 45.3 at Mon Aug 2 00:00:53 2021 + Step CPU : 0.1, Total CPU : 544.0 of Master process + Step Wall : 0.0, Total Wall : 45.4 at Thu Aug 12 14:09:21 2021 - Nuclear repulsion energy = 1431.539509113 Hartree + Nuclear repulsion energy = 1431.539509116 Hartree - Step CPU : 0.0, Total CPU : 542.9 of Master process - Step Wall : 0.0, Total Wall : 45.3 at Mon Aug 2 00:00:53 2021 + Step CPU : 0.0, Total CPU : 544.1 of Master process + Step Wall : 0.0, Total Wall : 45.4 at Thu Aug 12 14:09:21 2021 ========================================================================== Restricted Hartree-Fock calculation @@ -5239,7 +5265,7 @@ -------------------------------------------------------------------------- Iter SubIt Total Energy Delta Energy Delta Density DIIS Error 1 1 -1531.462209508 -1531.462209508 0.002355431 0.003102440 - 2 2 -1531.462295536 -0.000086029 0.000898849 0.000617670 + 2 2 -1531.462295536 -0.000086029 0.000898848 0.000617669 3 3 -1531.462302327 -0.000006791 0.000602646 0.000211715 4 4 -1531.462303440 -0.000001113 0.000155608 0.000074041 5 5 -1531.462303504 -0.000000064 0.000121839 0.000046633 @@ -5278,19 +5304,21 @@ Alpha Virtual : 0.77225 0.79259 0.85018 0.85596 0.86516 Alpha Virtual : 0.92200 0.94230 1.03554 1.07422 -------------------------------------------------------------------------------- - Step CPU : 3.0, Total CPU : 545.9 of Master process - Step Wall : 0.2, Total Wall : 45.5 at Mon Aug 2 00:00:53 2021 + Step CPU : 3.0, Total CPU : 547.1 of Master process + Step Wall : 0.3, Total Wall : 45.6 at Thu Aug 12 14:09:21 2021 - ============================================== + ================================================ MP2 energy gradient calculation - ============================================== - Ncore= 26, Nvfz= 0 - ---------------------------------------------- + ================================================ + Ncore = 26 , Nvfz = 0 + MaxMP2DIIS = 20 , MaxMP2Iter = 100 + ThreshMP2CPHF= 1.00E-10 + ------------------------------------------------ Number of basis functions = 106 Number of basis shells = 66 Number of correlated occupied MOs = 46 Number of active virtual MOs = 34 - ---------------------------------------------- + ------------------------------------------------ == Single pass calculation == Start Pass 1 Cycle 1 Z-Vector error= 2.739E-03 @@ -5314,7 +5342,7 @@ Cycle 19 Z-Vector error= 2.385E-10 Cycle 20 Z-Vector error= 9.109E-11 ------------------------------------------------- - Energy (Hartree) + Energy (Hartree) ------------------------------------------------- HF Energy = -1531.462303535 MP2 Correlation Energy = -0.998467177 @@ -5365,8 +5393,8 @@ ==== Geometry converged ==== ============================ - Step CPU : 36.5, Total CPU : 582.4 of Master process - Step Wall : 3.0, Total Wall : 48.6 at Mon Aug 2 00:00:56 2021 + Step CPU : 37.1, Total CPU : 584.2 of Master process + Step Wall : 3.1, Total Wall : 48.7 at Thu Aug 12 14:09:24 2021 -------------------------------------------------------------------------------- Orbital Energies (Hartree) @@ -5872,12 +5900,12 @@ H 4.3287248 1.4993459 -0.5213154 ---------------------------------------------------- - Step CPU : 0.0, Total CPU : 582.4 of Master process - Step Wall : 0.0, Total Wall : 48.6 at Mon Aug 2 00:00:56 2021 + Step CPU : 0.0, Total CPU : 584.3 of Master process + Step Wall : 0.0, Total Wall : 48.7 at Thu Aug 12 14:09:24 2021 - Total CPU time : 582.4 seconds - Total Wall time: 48.6 seconds - ( 0 days 0 hours 0 minutes 48.6 seconds) - The job finished at Mon Aug 2 00:00:56 2021 + Total CPU time : 584.3 seconds + Total Wall time: 48.7 seconds + ( 0 days 0 hours 0 minutes 48.7 seconds) + The job finished at Thu Aug 12 14:09:24 2021 Used memory : 375 MB Your calculation finished successfully with 0 warning. diff --git a/example/point-charge.out b/example/point-charge.out index bced0dd..8fb4a8f 100644 --- a/example/point-charge.out +++ b/example/point-charge.out @@ -5,7 +5,7 @@ written by K. ISHIMURA ******************************************* - The job started at Mon Aug 2 00:00:56 2021 + The job started at Thu Aug 12 14:09:24 2021 Master node is smash.jp Number of processes = 2 Number of threads = 12 @@ -126,7 +126,7 @@ setenv OMP_STACKSIZE 1G Step CPU : 0.3, Total CPU : 0.3 of Master process - Step Wall : 0.0, Total Wall : 0.0 at Mon Aug 2 00:00:56 2021 + Step Wall : 0.0, Total Wall : 0.0 at Thu Aug 12 14:09:24 2021 ========================================================================== Restricted Hartree-Fock calculation for guess orbitals of DFT @@ -143,8 +143,8 @@ SCF Converged. -------------------- - Step CPU : 2.4, Total CPU : 2.8 of Master process - Step Wall : 0.2, Total Wall : 0.2 at Mon Aug 2 00:00:56 2021 + Step CPU : 2.5, Total CPU : 2.7 of Master process + Step Wall : 0.2, Total Wall : 0.2 at Thu Aug 12 14:09:25 2021 ========================================================================== Restricted DFT calculation @@ -669,8 +669,8 @@ 113 12 H Py 0.000694 0.009052 0.008716 0.000335 -0.001344 114 12 H Pz 0.000434 0.000650 -0.000257 -0.020068 -0.002116 - Step CPU : 8.7, Total CPU : 11.5 of Master process - Step Wall : 0.7, Total Wall : 1.0 at Mon Aug 2 00:00:57 2021 + Step CPU : 8.8, Total CPU : 11.5 of Master process + Step Wall : 0.7, Total Wall : 1.0 at Thu Aug 12 14:09:25 2021 ======================== Property calculation @@ -705,11 +705,11 @@ ---------------------------------------------- Step CPU : 0.0, Total CPU : 11.5 of Master process - Step Wall : 0.0, Total Wall : 1.0 at Mon Aug 2 00:00:57 2021 + Step Wall : 0.0, Total Wall : 1.0 at Thu Aug 12 14:09:25 2021 - Total CPU time : 11.5 seconds + Total CPU time : 11.6 seconds Total Wall time: 1.0 seconds ( 0 days 0 hours 0 minutes 1.0 seconds) - The job finished at Mon Aug 2 00:00:57 2021 + The job finished at Thu Aug 12 14:09:25 2021 Used memory : 5 MB Your calculation finished successfully with 0 warning. diff --git a/example/uhf-opt.out b/example/uhf-opt.out index 6f31ae6..6ab3b49 100644 --- a/example/uhf-opt.out +++ b/example/uhf-opt.out @@ -5,7 +5,7 @@ written by K. ISHIMURA ******************************************* - The job started at Mon Aug 2 00:00:57 2021 + The job started at Thu Aug 12 14:09:25 2021 Master node is smash.jp Number of processes = 2 Number of threads = 12 @@ -99,8 +99,8 @@ unlimit setenv OMP_STACKSIZE 1G - Step CPU : 0.4, Total CPU : 0.4 of Master process - Step Wall : 0.0, Total Wall : 0.0 at Mon Aug 2 00:00:57 2021 + Step CPU : 0.2, Total CPU : 0.2 of Master process + Step Wall : 0.0, Total Wall : 0.0 at Thu Aug 12 14:09:25 2021 ========================================================================== Unrestricted Hartree-Fock calculation @@ -147,135 +147,135 @@ ------------------------- 1 2 3 4 5 Orbital Energy -11.27233 -0.95431 -0.55960 -0.50957 -0.41677 - 1 1 C S -0.995758 -0.208969 0.000000 0.068857 -0.000000 - 2 1 C S -0.025361 0.424884 -0.000000 -0.158827 0.000000 - 3 1 C Px -0.000000 0.000000 0.000000 0.000000 0.622508 - 4 1 C Py 0.000000 0.000000 -0.474086 0.000000 -0.000000 - 5 1 C Pz -0.000233 0.051007 0.000000 0.547362 0.000000 - 6 1 C S 0.011340 0.462693 -0.000000 -0.314997 -0.000000 - 7 1 C Px 0.000000 0.000000 -0.000000 0.000000 0.504551 + 1 1 C S -0.995758 -0.208969 -0.000000 0.068857 -0.000000 + 2 1 C S -0.025361 0.424884 -0.000000 -0.158827 -0.000000 + 3 1 C Px -0.000000 0.000000 0.000000 -0.000000 0.622508 + 4 1 C Py 0.000000 0.000000 -0.474086 0.000000 0.000000 + 5 1 C Pz -0.000233 0.051007 0.000000 0.547362 -0.000000 + 6 1 C S 0.011340 0.462693 0.000000 -0.314997 0.000000 + 7 1 C Px 0.000000 0.000000 0.000000 0.000000 0.504551 8 1 C Py -0.000000 0.000000 -0.230429 -0.000000 -0.000000 - 9 1 C Pz 0.002320 0.029746 0.000000 0.361146 -0.000000 + 9 1 C Pz 0.002320 0.029746 0.000000 0.361146 0.000000 10 1 C D-2 0.000000 0.000000 -0.000000 0.000000 0.000000 - 11 1 C D-1 0.000000 0.000000 -0.035779 0.000000 -0.000000 - 12 1 C D0 -0.000092 0.008100 0.000000 0.000155 -0.000000 - 13 1 C D+1 -0.000000 0.000000 0.000000 -0.000000 -0.002573 - 14 1 C D+2 -0.000501 -0.002563 -0.000000 -0.019205 0.000000 + 11 1 C D-1 0.000000 -0.000000 -0.035779 0.000000 0.000000 + 12 1 C D0 -0.000092 0.008100 -0.000000 0.000155 0.000000 + 13 1 C D+1 -0.000000 -0.000000 -0.000000 0.000000 -0.002573 + 14 1 C D+2 -0.000501 -0.002563 0.000000 -0.019205 -0.000000 15 2 H S 0.000288 0.152949 0.230523 0.137626 -0.000000 16 2 H S -0.003325 0.027893 0.191511 0.104334 -0.000000 - 17 3 H S 0.000288 0.152949 -0.230523 0.137626 0.000000 - 18 3 H S -0.003325 0.027893 -0.191511 0.104334 0.000000 + 17 3 H S 0.000288 0.152949 -0.230523 0.137626 -0.000000 + 18 3 H S -0.003325 0.027893 -0.191511 0.104334 -0.000000 6 7 8 9 10 Orbital Energy 0.26794 0.30170 0.71096 0.71709 0.72325 - 1 1 C S 0.114794 0.000000 -0.000000 0.039699 0.000000 - 2 1 C S -0.125461 -0.000000 0.000000 -0.510641 -0.000000 - 3 1 C Px 0.000000 0.000000 0.000000 -0.000000 1.045465 - 4 1 C Py -0.000000 0.330918 -0.729702 -0.000000 0.000000 - 5 1 C Pz -0.201054 -0.000000 -0.000000 0.942899 0.000000 - 6 1 C S -2.000500 -0.000000 0.000000 0.255761 0.000000 - 7 1 C Px 0.000000 0.000000 -0.000000 0.000000 -1.107244 - 8 1 C Py -0.000000 1.305950 1.268976 0.000000 -0.000000 - 9 1 C Pz -1.033122 -0.000000 0.000000 -1.194474 -0.000000 - 10 1 C D-2 0.000000 0.000000 -0.000000 -0.000000 0.000000 - 11 1 C D-1 0.000000 -0.024321 -0.100611 -0.000000 0.000000 - 12 1 C D0 -0.001006 0.000000 0.000000 -0.004565 0.000000 - 13 1 C D+1 0.000000 0.000000 -0.000000 -0.000000 -0.009541 - 14 1 C D+2 -0.006240 -0.000000 0.000000 -0.027608 -0.000000 - 15 2 H S 0.015032 0.086412 0.424856 0.132670 -0.000000 - 16 2 H S 1.548354 1.542675 0.001308 0.107795 0.000000 - 17 3 H S 0.015032 -0.086412 -0.424856 0.132670 0.000000 - 18 3 H S 1.548354 -1.542675 -0.001308 0.107795 -0.000000 + 1 1 C S -0.114794 0.000000 0.000000 0.039699 0.000000 + 2 1 C S 0.125461 -0.000000 0.000000 -0.510641 -0.000000 + 3 1 C Px -0.000000 0.000000 -0.000000 -0.000000 1.045465 + 4 1 C Py 0.000000 0.330918 0.729702 -0.000000 0.000000 + 5 1 C Pz 0.201054 -0.000000 0.000000 0.942899 0.000000 + 6 1 C S 2.000500 -0.000000 -0.000000 0.255761 0.000000 + 7 1 C Px -0.000000 0.000000 0.000000 0.000000 -1.107244 + 8 1 C Py 0.000000 1.305950 -1.268976 0.000000 -0.000000 + 9 1 C Pz 1.033122 -0.000000 -0.000000 -1.194474 -0.000000 + 10 1 C D-2 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 + 11 1 C D-1 -0.000000 -0.024321 0.100611 -0.000000 0.000000 + 12 1 C D0 0.001006 -0.000000 -0.000000 -0.004565 0.000000 + 13 1 C D+1 -0.000000 -0.000000 -0.000000 -0.000000 -0.009541 + 14 1 C D+2 0.006240 -0.000000 -0.000000 -0.027608 -0.000000 + 15 2 H S -0.015032 0.086412 -0.424856 0.132670 -0.000000 + 16 2 H S -1.548354 1.542675 -0.001308 0.107795 0.000000 + 17 3 H S -0.015032 -0.086412 0.424856 0.132670 0.000000 + 18 3 H S -1.548354 -1.542675 0.001308 0.107795 0.000000 11 12 13 14 15 Orbital Energy 0.97403 1.11803 1.20440 1.89047 1.89311 - 1 1 C S 0.033004 0.000000 -0.047783 0.001085 -0.000000 - 2 1 C S 1.408015 -0.000000 1.366410 -0.015049 0.000000 - 3 1 C Px -0.000000 -0.000000 -0.000000 -0.000000 -0.011577 - 4 1 C Py 0.000000 -0.870611 -0.000000 0.000000 -0.000000 - 5 1 C Pz 0.029306 -0.000000 0.594001 0.014428 -0.000000 - 6 1 C S -2.751550 0.000000 -2.475088 0.016327 -0.000000 - 7 1 C Px 0.000000 0.000000 0.000000 0.000000 0.009267 - 8 1 C Py -0.000000 1.201977 0.000000 -0.000000 0.000000 - 9 1 C Pz -1.035425 0.000000 -0.895105 -0.001790 -0.000000 - 10 1 C D-2 -0.000000 -0.000000 0.000000 -0.000000 0.000000 - 11 1 C D-1 -0.000000 0.221814 0.000000 0.000000 -0.000000 - 12 1 C D0 0.046129 0.000000 -0.039625 0.973892 -0.000000 - 13 1 C D+1 0.000000 0.000000 0.000000 -0.000000 -0.999951 - 14 1 C D+2 -0.180298 -0.000000 0.150297 0.226796 -0.000000 - 15 2 H S 0.581286 -0.695438 -0.650011 -0.013775 0.000000 - 16 2 H S 0.666208 1.351801 1.303933 0.000390 0.000000 - 17 3 H S 0.581286 0.695438 -0.650011 -0.013775 0.000000 - 18 3 H S 0.666208 -1.351801 1.303933 0.000390 0.000000 + 1 1 C S 0.033004 0.000000 0.047783 -0.001085 -0.000000 + 2 1 C S 1.408015 -0.000000 -1.366410 0.015049 0.000000 + 3 1 C Px -0.000000 -0.000000 0.000000 0.000000 -0.011577 + 4 1 C Py 0.000000 -0.870611 0.000000 -0.000000 -0.000000 + 5 1 C Pz 0.029306 -0.000000 -0.594001 -0.014428 -0.000000 + 6 1 C S -2.751550 0.000000 2.475088 -0.016327 -0.000000 + 7 1 C Px 0.000000 0.000000 -0.000000 -0.000000 0.009267 + 8 1 C Py -0.000000 1.201977 -0.000000 0.000000 0.000000 + 9 1 C Pz -1.035425 0.000000 0.895105 0.001790 -0.000000 + 10 1 C D-2 -0.000000 -0.000000 -0.000000 0.000000 0.000000 + 11 1 C D-1 -0.000000 0.221814 -0.000000 -0.000000 -0.000000 + 12 1 C D0 0.046129 0.000000 0.039625 -0.973892 -0.000000 + 13 1 C D+1 0.000000 0.000000 0.000000 0.000000 -0.999951 + 14 1 C D+2 -0.180298 -0.000000 -0.150297 -0.226796 -0.000000 + 15 2 H S 0.581286 -0.695438 0.650011 0.013775 0.000000 + 16 2 H S 0.666208 1.351801 -1.303933 -0.000390 0.000000 + 17 3 H S 0.581286 0.695438 0.650011 0.013775 0.000000 + 18 3 H S 0.666208 -1.351801 -1.303933 -0.000390 0.000000 ------------------------ Beta MO coefficients ------------------------ 1 2 3 4 5 Orbital Energy -11.22016 -0.79572 -0.51646 0.10607 0.17560 - 1 1 C S -0.996701 -0.172218 0.000000 -0.120541 0.000000 - 2 1 C S -0.020681 0.333576 0.000000 0.113502 0.000000 - 3 1 C Px -0.000000 -0.000000 0.000000 -0.000000 -0.358400 - 4 1 C Py 0.000000 0.000000 0.413189 0.000000 0.000000 - 5 1 C Pz -0.000744 0.188462 -0.000000 -0.279683 0.000000 - 6 1 C S 0.009961 0.298008 -0.000000 0.769079 -0.000000 - 7 1 C Px 0.000000 0.000000 -0.000000 -0.000000 -0.751125 - 8 1 C Py -0.000000 -0.000000 0.172073 0.000000 -0.000000 - 9 1 C Pz 0.001785 0.055558 -0.000000 -0.440551 0.000000 - 10 1 C D-2 0.000000 0.000000 0.000000 0.000000 0.000000 - 11 1 C D-1 0.000000 -0.000000 0.049577 0.000000 -0.000000 - 12 1 C D0 0.000170 0.005496 -0.000000 -0.022512 0.000000 + 1 1 C S -0.996701 -0.172218 0.000000 0.120541 0.000000 + 2 1 C S -0.020681 0.333576 0.000000 -0.113502 -0.000000 + 3 1 C Px 0.000000 0.000000 -0.000000 0.000000 -0.358400 + 4 1 C Py 0.000000 -0.000000 0.413189 -0.000000 0.000000 + 5 1 C Pz -0.000744 0.188462 0.000000 0.279683 0.000000 + 6 1 C S 0.009961 0.298008 -0.000000 -0.769079 -0.000000 + 7 1 C Px 0.000000 0.000000 -0.000000 0.000000 -0.751125 + 8 1 C Py -0.000000 -0.000000 0.172073 -0.000000 -0.000000 + 9 1 C Pz 0.001785 0.055558 -0.000000 0.440551 0.000000 + 10 1 C D-2 0.000000 0.000000 -0.000000 0.000000 0.000000 + 11 1 C D-1 0.000000 -0.000000 0.049577 -0.000000 0.000000 + 12 1 C D0 0.000170 0.005496 -0.000000 0.022512 0.000000 13 1 C D+1 -0.000000 0.000000 -0.000000 0.000000 -0.024504 - 14 1 C D+2 0.000826 -0.034486 0.000000 -0.007924 -0.000000 - 15 2 H S 0.000312 0.209897 -0.256244 -0.089996 0.000000 - 16 2 H S -0.002768 0.107702 -0.268997 -0.246954 0.000000 - 17 3 H S 0.000312 0.209897 0.256244 -0.089996 -0.000000 - 18 3 H S -0.002768 0.107702 0.268997 -0.246954 0.000000 + 14 1 C D+2 0.000826 -0.034486 0.000000 0.007924 0.000000 + 15 2 H S 0.000312 0.209897 -0.256244 0.089996 -0.000000 + 16 2 H S -0.002768 0.107702 -0.268997 0.246954 0.000000 + 17 3 H S 0.000312 0.209897 0.256244 0.089996 0.000000 + 18 3 H S -0.002768 0.107702 0.268997 0.246954 0.000000 6 7 8 9 10 Orbital Energy 0.29748 0.35222 0.73864 0.86839 0.89678 - 1 1 C S 0.109968 0.000000 0.000000 0.074419 -0.000000 - 2 1 C S -0.102529 -0.000000 -0.000000 -0.224231 -0.000000 - 3 1 C Px -0.000000 0.000000 -0.000000 -0.000000 -1.162501 - 4 1 C Py -0.000000 0.334845 -0.701164 0.000000 -0.000000 - 5 1 C Pz -0.219271 -0.000000 -0.000000 1.002414 -0.000000 - 6 1 C S -2.008980 -0.000000 0.000000 -0.499717 0.000000 - 7 1 C Px -0.000000 0.000000 0.000000 0.000000 0.957315 - 8 1 C Py -0.000000 1.365884 1.267880 0.000000 0.000000 - 9 1 C Pz -1.111226 -0.000000 0.000000 -1.320347 0.000000 - 10 1 C D-2 0.000000 0.000000 -0.000000 -0.000000 0.000000 - 11 1 C D-1 -0.000000 0.011298 -0.096787 -0.000000 0.000000 - 12 1 C D0 -0.019255 -0.000000 0.000000 0.016967 -0.000000 - 13 1 C D+1 0.000000 -0.000000 -0.000000 -0.000000 -0.016590 - 14 1 C D+2 0.015362 0.000000 0.000000 -0.042874 0.000000 - 15 2 H S -0.024596 0.032946 0.449203 0.282781 -0.000000 - 16 2 H S 1.564340 1.592176 -0.001380 0.278464 0.000000 - 17 3 H S -0.024596 -0.032946 -0.449203 0.282781 0.000000 - 18 3 H S 1.564340 -1.592176 0.001380 0.278464 -0.000000 + 1 1 C S -0.109968 0.000000 -0.000000 -0.074419 -0.000000 + 2 1 C S 0.102529 -0.000000 0.000000 0.224231 0.000000 + 3 1 C Px 0.000000 0.000000 0.000000 0.000000 -1.162501 + 4 1 C Py 0.000000 0.334845 0.701164 -0.000000 0.000000 + 5 1 C Pz 0.219271 -0.000000 0.000000 -1.002414 -0.000000 + 6 1 C S 2.008980 -0.000000 -0.000000 0.499717 0.000000 + 7 1 C Px -0.000000 0.000000 -0.000000 -0.000000 0.957315 + 8 1 C Py 0.000000 1.365884 -1.267880 -0.000000 -0.000000 + 9 1 C Pz 1.111226 -0.000000 -0.000000 1.320347 0.000000 + 10 1 C D-2 -0.000000 -0.000000 -0.000000 0.000000 0.000000 + 11 1 C D-1 0.000000 0.011298 0.096787 0.000000 0.000000 + 12 1 C D0 0.019255 -0.000000 -0.000000 -0.016967 -0.000000 + 13 1 C D+1 0.000000 -0.000000 -0.000000 0.000000 -0.016590 + 14 1 C D+2 -0.015362 0.000000 -0.000000 0.042874 0.000000 + 15 2 H S 0.024596 0.032946 -0.449203 -0.282781 0.000000 + 16 2 H S -1.564340 1.592176 0.001380 -0.278464 -0.000000 + 17 3 H S 0.024596 -0.032946 0.449203 -0.282781 -0.000000 + 18 3 H S -1.564340 -1.592176 -0.001380 -0.278464 0.000000 11 12 13 14 15 Orbital Energy 1.04724 1.16915 1.24682 2.01452 2.03881 - 1 1 C S 0.020584 0.000000 0.057086 0.002610 -0.000000 - 2 1 C S 1.489822 -0.000000 -1.382192 0.037295 -0.000000 - 3 1 C Px -0.000000 0.000000 0.000000 -0.000000 -0.000000 - 4 1 C Py 0.000000 -0.927035 0.000000 -0.000000 0.000000 - 5 1 C Pz -0.225107 -0.000000 -0.606493 -0.042621 0.000000 - 6 1 C S -2.738134 -0.000000 2.381867 -0.098329 0.000000 - 7 1 C Px 0.000000 -0.000000 -0.000000 0.000000 0.000000 - 8 1 C Py -0.000000 1.144761 -0.000000 0.000000 0.000000 - 9 1 C Pz -0.799776 -0.000000 0.841517 -0.054963 0.000000 - 10 1 C D-2 -0.000000 -0.000000 -0.000000 -0.000000 -1.000000 - 11 1 C D-1 -0.000000 0.184586 -0.000000 -0.000000 0.000000 - 12 1 C D0 0.002770 0.000000 0.002547 0.949633 -0.000000 - 13 1 C D+1 0.000000 -0.000000 -0.000000 -0.000000 0.000000 - 14 1 C D+2 -0.152469 -0.000000 -0.114306 0.307926 -0.000000 - 15 2 H S 0.545439 -0.699012 0.661193 0.065046 -0.000000 - 16 2 H S 0.633748 1.280718 -1.250907 0.018039 -0.000000 - 17 3 H S 0.545439 0.699012 0.661193 0.065046 -0.000000 - 18 3 H S 0.633748 -1.280718 -1.250907 0.018039 0.000000 + 1 1 C S 0.020584 -0.000000 0.057086 -0.002610 -0.000000 + 2 1 C S 1.489822 -0.000000 -1.382192 -0.037295 0.000000 + 3 1 C Px 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 1 C Py 0.000000 0.927035 0.000000 0.000000 -0.000000 + 5 1 C Pz -0.225107 0.000000 -0.606493 0.042621 -0.000000 + 6 1 C S -2.738134 0.000000 2.381867 0.098329 0.000000 + 7 1 C Px -0.000000 -0.000000 -0.000000 -0.000000 0.000000 + 8 1 C Py -0.000000 -1.144761 -0.000000 -0.000000 0.000000 + 9 1 C Pz -0.799776 0.000000 0.841517 0.054963 0.000000 + 10 1 C D-2 0.000000 0.000000 -0.000000 0.000000 1.000000 + 11 1 C D-1 -0.000000 -0.184586 -0.000000 0.000000 -0.000000 + 12 1 C D0 0.002770 -0.000000 0.002547 -0.949633 0.000000 + 13 1 C D+1 0.000000 -0.000000 -0.000000 0.000000 -0.000000 + 14 1 C D+2 -0.152469 0.000000 -0.114306 -0.307926 0.000000 + 15 2 H S 0.545439 0.699012 0.661193 -0.065046 -0.000000 + 16 2 H S 0.633748 -1.280718 -1.250907 -0.018039 0.000000 + 17 3 H S 0.545439 -0.699012 0.661193 -0.065046 0.000000 + 18 3 H S 0.633748 1.280718 -1.250907 -0.018039 -0.000000 - Step CPU : 0.1, Total CPU : 0.5 of Master process - Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021 + Step CPU : 0.2, Total CPU : 0.4 of Master process + Step Wall : 0.0, Total Wall : 0.0 at Thu Aug 12 14:09:25 2021 ========================================================= Unrestricted Hartree-Fock energy gradient calculation @@ -284,9 +284,9 @@ Gradient (Hartree/Bohr) Atom X Y Z ---------------------------------------------------- - C 0.0000000 -0.0000000 -0.0664872 - H -0.0000000 0.0223017 0.0332436 - H -0.0000000 -0.0223017 0.0332436 + C -0.0000000 -0.0000000 -0.0664872 + H 0.0000000 0.0223017 0.0332436 + H 0.0000000 -0.0223017 0.0332436 ---------------------------------------------------- ----------------------------------- Geometry convergence check @@ -296,8 +296,8 @@ Maximum gradient = 0.066487 RMS gradient = 0.029108 ----------------------------------- - Step CPU : 0.0, Total CPU : 0.5 of Master process - Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021 + Step CPU : 0.0, Total CPU : 0.4 of Master process + Step Wall : 0.0, Total Wall : 0.0 at Thu Aug 12 14:09:25 2021 ==================================================== New geometry calculation in redundant coordinate @@ -319,8 +319,8 @@ H 0.0000000 0.1239643 -0.0639390 ---------------------------------------------------- - Step CPU : 0.0, Total CPU : 0.5 of Master process - Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021 + Step CPU : 0.0, Total CPU : 0.4 of Master process + Step Wall : 0.0, Total Wall : 0.0 at Thu Aug 12 14:09:25 2021 ---------------------------------------------------- Molecular Geometry (Angstrom) @@ -333,8 +333,8 @@ Nuclear repulsion energy = 6.137935435 Hartree - Step CPU : 0.0, Total CPU : 0.6 of Master process - Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021 + Step CPU : 0.0, Total CPU : 0.5 of Master process + Step Wall : 0.0, Total Wall : 0.0 at Thu Aug 12 14:09:25 2021 ========================================================================== Unrestricted Hartree-Fock calculation @@ -376,8 +376,8 @@ Beta Virtual : 0.83776 0.89950 0.94286 1.22042 1.22938 Beta Virtual : 2.02573 2.07511 2.09293 2.46516 2.54890 -------------------------------------------------------------------------------- - Step CPU : 0.1, Total CPU : 0.6 of Master process - Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021 + Step CPU : 0.1, Total CPU : 0.5 of Master process + Step Wall : 0.0, Total Wall : 0.1 at Thu Aug 12 14:09:25 2021 ========================================================= Unrestricted Hartree-Fock energy gradient calculation @@ -399,7 +399,7 @@ RMS gradient = 0.008369 ----------------------------------- Step CPU : 0.0, Total CPU : 0.6 of Master process - Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021 + Step Wall : 0.0, Total Wall : 0.1 at Thu Aug 12 14:09:25 2021 ==================================================== New geometry calculation in redundant coordinate @@ -422,7 +422,7 @@ ---------------------------------------------------- Step CPU : 0.0, Total CPU : 0.6 of Master process - Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021 + Step Wall : 0.0, Total Wall : 0.1 at Thu Aug 12 14:09:25 2021 ---------------------------------------------------- Molecular Geometry (Angstrom) @@ -436,7 +436,7 @@ Nuclear repulsion energy = 6.211909491 Hartree Step CPU : 0.0, Total CPU : 0.6 of Master process - Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021 + Step Wall : 0.0, Total Wall : 0.1 at Thu Aug 12 14:09:25 2021 ========================================================================== Unrestricted Hartree-Fock calculation @@ -478,7 +478,7 @@ Beta Virtual : 2.02113 2.08512 2.09692 2.51673 2.51728 -------------------------------------------------------------------------------- Step CPU : 0.1, Total CPU : 0.7 of Master process - Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021 + Step Wall : 0.0, Total Wall : 0.1 at Thu Aug 12 14:09:25 2021 ========================================================= Unrestricted Hartree-Fock energy gradient calculation @@ -487,9 +487,9 @@ Gradient (Hartree/Bohr) Atom X Y Z ---------------------------------------------------- - C -0.0000000 -0.0000000 -0.0020288 + C -0.0000000 0.0000000 -0.0020288 H 0.0000000 0.0022862 0.0010144 - H -0.0000000 -0.0022862 0.0010144 + H 0.0000000 -0.0022862 0.0010144 ---------------------------------------------------- ----------------------------------- Geometry convergence check @@ -500,7 +500,7 @@ RMS gradient = 0.001359 ----------------------------------- Step CPU : 0.0, Total CPU : 0.7 of Master process - Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021 + Step Wall : 0.0, Total Wall : 0.1 at Thu Aug 12 14:09:25 2021 ==================================================== New geometry calculation in redundant coordinate @@ -517,19 +517,19 @@ Delta xyz (Angstrom) Atom X Y Z ---------------------------------------------------- - C 0.0000000 0.0000000 0.0096394 + C 0.0000000 -0.0000000 0.0096394 H 0.0000000 -0.0086238 -0.0048197 H 0.0000000 0.0086238 -0.0048197 ---------------------------------------------------- Step CPU : 0.0, Total CPU : 0.7 of Master process - Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021 + Step Wall : 0.0, Total Wall : 0.1 at Thu Aug 12 14:09:25 2021 ---------------------------------------------------- Molecular Geometry (Angstrom) Atom X Y Z ---------------------------------------------------- - C 0.0000000 0.0000000 0.1732527 + C 0.0000000 -0.0000000 0.1732527 H 0.0000000 -0.9729470 0.6212736 H 0.0000000 0.9729470 0.6212736 ---------------------------------------------------- @@ -537,7 +537,7 @@ Nuclear repulsion energy = 6.200306873 Hartree Step CPU : 0.0, Total CPU : 0.7 of Master process - Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021 + Step Wall : 0.0, Total Wall : 0.1 at Thu Aug 12 14:09:25 2021 ========================================================================== Unrestricted Hartree-Fock calculation @@ -577,8 +577,8 @@ Beta Virtual : 0.81818 0.90079 0.92982 1.22137 1.26039 Beta Virtual : 2.02060 2.08808 2.09825 2.49813 2.52782 -------------------------------------------------------------------------------- - Step CPU : 0.1, Total CPU : 0.8 of Master process - Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021 + Step CPU : 0.1, Total CPU : 0.7 of Master process + Step Wall : 0.0, Total Wall : 0.1 at Thu Aug 12 14:09:25 2021 ========================================================= Unrestricted Hartree-Fock energy gradient calculation @@ -587,7 +587,7 @@ Gradient (Hartree/Bohr) Atom X Y Z ---------------------------------------------------- - C -0.0000000 0.0000000 -0.0003628 + C 0.0000000 -0.0000000 -0.0003628 H -0.0000000 -0.0000053 0.0001814 H 0.0000000 0.0000053 0.0001814 ---------------------------------------------------- @@ -600,7 +600,7 @@ RMS gradient = 0.000148 ----------------------------------- Step CPU : 0.0, Total CPU : 0.8 of Master process - Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021 + Step Wall : 0.0, Total Wall : 0.1 at Thu Aug 12 14:09:25 2021 ==================================================== New geometry calculation in redundant coordinate @@ -617,13 +617,13 @@ Delta xyz (Angstrom) Atom X Y Z ---------------------------------------------------- - C 0.0000000 -0.0000000 0.0010473 + C 0.0000000 0.0000000 0.0010473 H 0.0000000 -0.0005404 -0.0005236 H 0.0000000 0.0005404 -0.0005236 ---------------------------------------------------- Step CPU : 0.0, Total CPU : 0.8 of Master process - Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021 + Step Wall : 0.0, Total Wall : 0.1 at Thu Aug 12 14:09:25 2021 ---------------------------------------------------- Molecular Geometry (Angstrom) @@ -637,7 +637,7 @@ Nuclear repulsion energy = 6.201068585 Hartree Step CPU : 0.0, Total CPU : 0.8 of Master process - Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021 + Step Wall : 0.0, Total Wall : 0.1 at Thu Aug 12 14:09:25 2021 ========================================================================== Unrestricted Hartree-Fock calculation @@ -675,7 +675,7 @@ Beta Virtual : 2.02050 2.08836 2.09837 2.49656 2.52932 -------------------------------------------------------------------------------- Step CPU : 0.0, Total CPU : 0.8 of Master process - Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021 + Step Wall : 0.0, Total Wall : 0.1 at Thu Aug 12 14:09:25 2021 ========================================================= Unrestricted Hartree-Fock energy gradient calculation @@ -684,7 +684,7 @@ Gradient (Hartree/Bohr) Atom X Y Z ---------------------------------------------------- - C -0.0000000 0.0000000 -0.0000021 + C 0.0000000 -0.0000000 -0.0000021 H 0.0000000 0.0000082 0.0000010 H -0.0000000 -0.0000082 0.0000010 ---------------------------------------------------- @@ -700,8 +700,8 @@ ==== Geometry converged ==== ============================ - Step CPU : 0.0, Total CPU : 0.9 of Master process - Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021 + Step CPU : 0.0, Total CPU : 0.8 of Master process + Step Wall : 0.0, Total Wall : 0.1 at Thu Aug 12 14:09:25 2021 -------------------------------------------------------------------------------- Orbital Energies (Hartree) @@ -720,132 +720,132 @@ ------------------------- 1 2 3 4 5 Orbital Energy -11.25710 -0.94861 -0.61375 -0.45263 -0.40757 - 1 1 C S -0.995668 -0.211482 -0.000000 -0.050229 0.000000 - 2 1 C S -0.025424 0.427974 0.000000 0.109596 -0.000000 - 3 1 C Px 0.000000 -0.000000 -0.000000 -0.000000 -0.615506 - 4 1 C Py -0.000000 0.000000 -0.471998 0.000000 0.000000 - 5 1 C Pz -0.000280 0.027066 -0.000000 -0.571746 0.000000 - 6 1 C S 0.010555 0.465137 0.000000 0.282375 -0.000000 - 7 1 C Px -0.000000 -0.000000 -0.000000 -0.000000 -0.511943 - 8 1 C Py 0.000000 -0.000000 -0.208429 0.000000 -0.000000 - 9 1 C Pz 0.001278 0.015723 -0.000000 -0.421347 0.000000 - 10 1 C D-2 0.000000 0.000000 0.000000 -0.000000 -0.000000 - 11 1 C D-1 -0.000000 0.000000 -0.029782 -0.000000 -0.000000 - 12 1 C D0 -0.000060 -0.002380 0.000000 0.007395 -0.000000 - 13 1 C D+1 -0.000000 -0.000000 -0.000000 0.000000 0.001567 - 14 1 C D+2 -0.000257 -0.009446 0.000000 0.018677 -0.000000 - 15 2 H S 0.000585 0.151584 0.235353 -0.115651 0.000000 - 16 2 H S -0.002984 0.028702 0.158803 -0.109058 -0.000000 - 17 3 H S 0.000585 0.151584 -0.235353 -0.115651 0.000000 - 18 3 H S -0.002984 0.028702 -0.158803 -0.109058 0.000000 + 1 1 C S 0.995668 -0.211482 0.000000 0.050229 0.000000 + 2 1 C S 0.025424 0.427974 -0.000000 -0.109596 -0.000000 + 3 1 C Px -0.000000 -0.000000 -0.000000 -0.000000 0.615506 + 4 1 C Py -0.000000 0.000000 0.471998 -0.000000 0.000000 + 5 1 C Pz 0.000280 0.027066 0.000000 0.571746 0.000000 + 6 1 C S -0.010555 0.465137 -0.000000 -0.282375 -0.000000 + 7 1 C Px 0.000000 0.000000 -0.000000 -0.000000 0.511943 + 8 1 C Py 0.000000 0.000000 0.208429 -0.000000 0.000000 + 9 1 C Pz -0.001278 0.015723 0.000000 0.421347 0.000000 + 10 1 C D-2 0.000000 0.000000 0.000000 -0.000000 0.000000 + 11 1 C D-1 0.000000 -0.000000 0.029782 -0.000000 -0.000000 + 12 1 C D0 0.000060 -0.002380 0.000000 -0.007395 0.000000 + 13 1 C D+1 -0.000000 -0.000000 -0.000000 0.000000 -0.001567 + 14 1 C D+2 0.000257 -0.009446 0.000000 -0.018677 -0.000000 + 15 2 H S -0.000585 0.151584 -0.235353 0.115651 -0.000000 + 16 2 H S 0.002984 0.028702 -0.158803 0.109058 0.000000 + 17 3 H S -0.000585 0.151584 0.235353 0.115651 0.000000 + 18 3 H S 0.002984 0.028702 0.158803 0.109058 -0.000000 6 7 8 9 10 Orbital Energy 0.25829 0.32747 0.71886 0.73032 0.76819 - 1 1 C S -0.118166 -0.000000 -0.026813 -0.000000 0.000000 - 2 1 C S 0.142288 -0.000000 0.066450 0.000000 -0.000000 - 3 1 C Px 0.000000 0.000000 -0.000000 1.049642 0.000000 - 4 1 C Py -0.000000 0.340400 -0.000000 0.000000 -0.733402 - 5 1 C Pz 0.157656 0.000000 -0.946235 -0.000000 0.000000 - 6 1 C S 1.932018 0.000000 0.164911 -0.000000 0.000000 - 7 1 C Px 0.000000 -0.000000 0.000000 -1.103870 -0.000000 - 8 1 C Py -0.000000 1.666907 0.000000 -0.000000 1.971795 - 9 1 C Pz 0.682531 0.000000 1.162220 0.000000 -0.000000 - 10 1 C D-2 0.000000 0.000000 0.000000 -0.000000 0.000000 - 11 1 C D-1 0.000000 -0.011337 -0.000000 0.000000 -0.111335 - 12 1 C D0 0.005684 -0.000000 0.024847 0.000000 -0.000000 - 13 1 C D+1 -0.000000 0.000000 -0.000000 -0.005889 -0.000000 - 14 1 C D+2 0.016300 -0.000000 0.055600 0.000000 0.000000 - 15 2 H S -0.066325 0.015716 -0.247361 -0.000000 0.420290 - 16 2 H S -1.430444 1.854991 -0.008760 -0.000000 0.637165 - 17 3 H S -0.066325 -0.015716 -0.247361 0.000000 -0.420290 - 18 3 H S -1.430444 -1.854991 -0.008760 0.000000 -0.637165 + 1 1 C S -0.118166 -0.000000 0.026813 -0.000000 0.000000 + 2 1 C S 0.142288 0.000000 -0.066450 0.000000 -0.000000 + 3 1 C Px -0.000000 0.000000 0.000000 -1.049642 0.000000 + 4 1 C Py -0.000000 0.340400 0.000000 0.000000 -0.733402 + 5 1 C Pz 0.157656 0.000000 0.946235 0.000000 0.000000 + 6 1 C S 1.932018 0.000000 -0.164911 -0.000000 0.000000 + 7 1 C Px -0.000000 -0.000000 -0.000000 1.103870 -0.000000 + 8 1 C Py -0.000000 1.666907 -0.000000 0.000000 1.971795 + 9 1 C Pz 0.682531 0.000000 -1.162220 -0.000000 -0.000000 + 10 1 C D-2 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 + 11 1 C D-1 -0.000000 -0.011337 0.000000 -0.000000 -0.111335 + 12 1 C D0 0.005684 0.000000 -0.024847 -0.000000 -0.000000 + 13 1 C D+1 -0.000000 0.000000 -0.000000 0.005889 -0.000000 + 14 1 C D+2 0.016300 0.000000 -0.055600 -0.000000 -0.000000 + 15 2 H S -0.066325 0.015716 0.247361 0.000000 0.420290 + 16 2 H S -1.430444 1.854991 0.008760 0.000000 0.637165 + 17 3 H S -0.066325 -0.015716 0.247361 0.000000 -0.420290 + 18 3 H S -1.430444 -1.854991 0.008760 -0.000000 -0.637165 11 12 13 14 15 Orbital Energy 0.81770 1.17176 1.21420 1.90137 1.91042 - 1 1 C S 0.009545 0.047724 0.000000 0.000000 0.000877 - 2 1 C S 1.213073 -1.544113 -0.000000 0.000000 0.004426 - 3 1 C Px 0.000000 -0.000000 0.000000 -0.000000 -0.000000 - 4 1 C Py -0.000000 0.000000 -0.923468 -0.000000 -0.000000 - 5 1 C Pz -0.308961 -0.422496 -0.000000 0.000000 0.007220 - 6 1 C S -1.873441 2.774682 0.000000 -0.000000 -0.018493 - 7 1 C Px 0.000000 -0.000000 -0.000000 0.000000 0.000000 - 8 1 C Py 0.000000 -0.000000 1.217807 0.000000 -0.000000 - 9 1 C Pz -0.102867 0.656765 0.000000 -0.000000 -0.012522 - 10 1 C D-2 -0.000000 0.000000 -0.000000 1.000000 -0.000000 - 11 1 C D-1 -0.000000 -0.000000 0.236033 0.000000 -0.000000 - 12 1 C D0 -0.044854 -0.046970 -0.000000 0.000000 0.953623 - 13 1 C D+1 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 - 14 1 C D+2 -0.139625 -0.153232 -0.000000 -0.000000 -0.301027 - 15 2 H S 0.540397 0.579787 -0.738923 -0.000000 0.007755 - 16 2 H S 0.141513 -1.348531 1.297215 0.000000 0.005503 - 17 3 H S 0.540397 0.579787 0.738923 0.000000 0.007755 - 18 3 H S 0.141513 -1.348531 -1.297215 0.000000 0.005503 + 1 1 C S -0.009545 -0.047724 -0.000000 0.000000 -0.000877 + 2 1 C S -1.213073 1.544113 0.000000 -0.000000 -0.004426 + 3 1 C Px -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 + 4 1 C Py 0.000000 0.000000 -0.923468 0.000000 -0.000000 + 5 1 C Pz 0.308961 0.422496 0.000000 -0.000000 -0.007220 + 6 1 C S 1.873441 -2.774682 -0.000000 0.000000 0.018493 + 7 1 C Px 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 1 C Py 0.000000 -0.000000 1.217807 0.000000 0.000000 + 9 1 C Pz 0.102867 -0.656765 -0.000000 0.000000 0.012522 + 10 1 C D-2 -0.000000 0.000000 0.000000 1.000000 -0.000000 + 11 1 C D-1 0.000000 -0.000000 0.236033 0.000000 0.000000 + 12 1 C D0 0.044854 0.046970 0.000000 -0.000000 -0.953623 + 13 1 C D+1 0.000000 0.000000 0.000000 0.000000 -0.000000 + 14 1 C D+2 0.139625 0.153232 0.000000 0.000000 0.301027 + 15 2 H S -0.540397 -0.579787 -0.738923 0.000000 -0.007755 + 16 2 H S -0.141513 1.348531 1.297215 -0.000000 -0.005503 + 17 3 H S -0.540397 -0.579787 0.738923 -0.000000 -0.007755 + 18 3 H S -0.141513 1.348531 -1.297215 -0.000000 -0.005503 ------------------------ Beta MO coefficients ------------------------ 1 2 3 4 5 Orbital Energy -11.20808 -0.77683 -0.58101 0.14616 0.17615 - 1 1 C S -0.996689 0.180265 -0.000000 -0.089553 0.000000 - 2 1 C S -0.020408 -0.352903 0.000000 0.085474 -0.000000 - 3 1 C Px 0.000000 -0.000000 -0.000000 0.000000 0.358291 - 4 1 C Py -0.000000 -0.000000 -0.422494 -0.000000 -0.000000 - 5 1 C Pz -0.000723 -0.134299 -0.000000 -0.313547 0.000000 - 6 1 C S 0.009259 -0.290724 0.000000 0.590394 -0.000000 - 7 1 C Px -0.000000 -0.000000 -0.000000 0.000000 0.751332 - 8 1 C Py 0.000000 0.000000 -0.152458 0.000000 -0.000000 - 9 1 C Pz 0.000976 -0.035017 0.000000 -0.590843 0.000000 - 10 1 C D-2 0.000000 -0.000000 0.000000 -0.000000 0.000000 - 11 1 C D-1 -0.000000 -0.000000 -0.037255 -0.000000 -0.000000 - 12 1 C D0 0.000433 0.013092 0.000000 -0.020895 0.000000 - 13 1 C D+1 -0.000000 0.000000 0.000000 -0.000000 0.019400 - 14 1 C D+2 0.001093 0.043284 0.000000 -0.005332 0.000000 - 15 2 H S 0.000588 -0.212186 0.261933 -0.072833 0.000000 - 16 2 H S -0.002518 -0.123139 0.218699 -0.194175 -0.000000 - 17 3 H S 0.000588 -0.212186 -0.261933 -0.072833 -0.000000 - 18 3 H S -0.002518 -0.123139 -0.218699 -0.194175 0.000000 + 1 1 C S -0.996689 -0.180265 -0.000000 0.089553 0.000000 + 2 1 C S -0.020408 0.352903 0.000000 -0.085474 0.000000 + 3 1 C Px 0.000000 0.000000 -0.000000 0.000000 -0.358291 + 4 1 C Py 0.000000 0.000000 -0.422494 0.000000 0.000000 + 5 1 C Pz -0.000723 0.134299 -0.000000 0.313547 0.000000 + 6 1 C S 0.009259 0.290724 0.000000 -0.590394 -0.000000 + 7 1 C Px -0.000000 0.000000 -0.000000 0.000000 -0.751332 + 8 1 C Py -0.000000 0.000000 -0.152458 0.000000 -0.000000 + 9 1 C Pz 0.000976 0.035017 0.000000 0.590843 0.000000 + 10 1 C D-2 -0.000000 0.000000 -0.000000 0.000000 -0.000000 + 11 1 C D-1 -0.000000 0.000000 -0.037255 0.000000 0.000000 + 12 1 C D0 0.000433 -0.013092 -0.000000 0.020895 0.000000 + 13 1 C D+1 -0.000000 -0.000000 -0.000000 -0.000000 -0.019400 + 14 1 C D+2 0.001093 -0.043284 -0.000000 0.005332 -0.000000 + 15 2 H S 0.000588 0.212186 0.261933 0.072833 -0.000000 + 16 2 H S -0.002518 0.123139 0.218699 0.194175 -0.000000 + 17 3 H S 0.000588 0.212186 -0.261933 0.072833 0.000000 + 18 3 H S -0.002518 0.123139 -0.218699 0.194175 0.000000 6 7 8 9 10 Orbital Energy 0.29153 0.36261 0.80181 0.81774 0.90081 - 1 1 C S 0.126457 -0.000000 -0.000000 -0.049396 0.000000 - 2 1 C S -0.127823 -0.000000 -0.000000 -0.622135 0.000000 - 3 1 C Px -0.000000 0.000000 -0.000000 -0.000000 -1.162627 - 4 1 C Py 0.000000 0.344116 -0.719488 0.000000 0.000000 - 5 1 C Pz -0.169365 0.000000 -0.000000 -0.600208 -0.000000 - 6 1 C S -2.014317 0.000000 0.000000 1.323747 -0.000000 - 7 1 C Px -0.000000 0.000000 0.000000 0.000000 0.957156 - 8 1 C Py 0.000000 1.686699 2.018862 -0.000000 -0.000000 - 9 1 C Pz -0.741244 0.000000 0.000000 0.918670 0.000000 - 10 1 C D-2 -0.000000 -0.000000 -0.000000 0.000000 0.000000 - 11 1 C D-1 -0.000000 0.016379 -0.097387 0.000000 0.000000 - 12 1 C D0 -0.008147 -0.000000 0.000000 0.042240 -0.000000 - 13 1 C D+1 -0.000000 0.000000 -0.000000 -0.000000 -0.014619 - 14 1 C D+2 0.011569 -0.000000 0.000000 0.109282 -0.000000 - 15 2 H S 0.024891 -0.031800 0.429847 -0.552734 -0.000000 - 16 2 H S 1.462071 1.884096 0.680629 -0.094260 -0.000000 - 17 3 H S 0.024891 0.031800 -0.429847 -0.552734 0.000000 - 18 3 H S 1.462071 -1.884096 -0.680629 -0.094260 0.000000 + 1 1 C S 0.126457 0.000000 0.000000 0.049396 -0.000000 + 2 1 C S -0.127823 -0.000000 0.000000 0.622135 0.000000 + 3 1 C Px 0.000000 0.000000 0.000000 0.000000 -1.162627 + 4 1 C Py 0.000000 -0.344116 0.719488 -0.000000 0.000000 + 5 1 C Pz -0.169365 -0.000000 0.000000 0.600208 -0.000000 + 6 1 C S -2.014317 -0.000000 -0.000000 -1.323747 -0.000000 + 7 1 C Px 0.000000 0.000000 -0.000000 0.000000 0.957156 + 8 1 C Py 0.000000 -1.686699 -2.018862 0.000000 -0.000000 + 9 1 C Pz -0.741244 -0.000000 -0.000000 -0.918670 0.000000 + 10 1 C D-2 -0.000000 0.000000 0.000000 -0.000000 -0.000000 + 11 1 C D-1 0.000000 -0.016379 0.097387 -0.000000 -0.000000 + 12 1 C D0 -0.008147 -0.000000 -0.000000 -0.042240 -0.000000 + 13 1 C D+1 -0.000000 -0.000000 0.000000 0.000000 -0.014619 + 14 1 C D+2 0.011569 -0.000000 -0.000000 -0.109282 -0.000000 + 15 2 H S 0.024891 0.031800 -0.429847 0.552734 0.000000 + 16 2 H S 1.462071 -1.884096 -0.680629 0.094260 -0.000000 + 17 3 H S 0.024891 -0.031800 0.429847 0.552734 0.000000 + 18 3 H S 1.462071 1.884096 0.680629 0.094260 0.000000 11 12 13 14 15 Orbital Energy 0.92958 1.22127 1.26100 2.02050 2.08836 - 1 1 C S -0.018650 -0.060405 -0.000000 -0.000000 -0.002962 - 2 1 C S 0.926132 1.635261 0.000000 0.000000 -0.008291 - 3 1 C Px 0.000000 -0.000000 -0.000000 0.000000 -0.000000 + 1 1 C S 0.018650 0.060405 0.000000 -0.000000 -0.002962 + 2 1 C S -0.926132 -1.635261 -0.000000 0.000000 -0.008291 + 3 1 C Px -0.000000 0.000000 0.000000 0.000000 -0.000000 4 1 C Py 0.000000 -0.000000 0.961074 -0.000000 0.000000 - 5 1 C Pz -0.928796 0.388732 0.000000 0.000000 0.034654 - 6 1 C S -1.157508 -2.770104 -0.000000 -0.000000 0.042158 - 7 1 C Px -0.000000 0.000000 0.000000 -0.000000 0.000000 - 8 1 C Py -0.000000 0.000000 -1.121085 0.000000 0.000000 - 9 1 C Pz 0.564877 -0.613029 -0.000000 -0.000000 0.017744 - 10 1 C D-2 0.000000 -0.000000 0.000000 1.000000 -0.000000 + 5 1 C Pz 0.928796 -0.388732 -0.000000 0.000000 0.034654 + 6 1 C S 1.157508 2.770104 0.000000 -0.000000 0.042158 + 7 1 C Px 0.000000 -0.000000 -0.000000 -0.000000 0.000000 + 8 1 C Py 0.000000 0.000000 -1.121085 -0.000000 0.000000 + 9 1 C Pz -0.564877 0.613029 0.000000 -0.000000 0.017744 + 10 1 C D-2 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 11 1 C D-1 -0.000000 0.000000 -0.195338 -0.000000 0.000000 - 12 1 C D0 -0.049317 0.051233 0.000000 -0.000000 -0.965859 + 12 1 C D0 0.049317 -0.051233 -0.000000 0.000000 -0.965859 13 1 C D+1 -0.000000 -0.000000 0.000000 -0.000000 0.000000 - 14 1 C D+2 -0.081128 0.111964 0.000000 0.000000 0.257624 - 15 2 H S 0.293521 -0.562984 0.752092 -0.000000 -0.052057 - 16 2 H S 0.021680 1.303012 -1.221147 0.000000 0.003201 - 17 3 H S 0.293521 -0.562984 -0.752092 -0.000000 -0.052057 - 18 3 H S 0.021680 1.303012 1.221147 -0.000000 0.003201 + 14 1 C D+2 0.081128 -0.111964 -0.000000 -0.000000 0.257624 + 15 2 H S -0.293521 0.562984 0.752092 -0.000000 -0.052057 + 16 2 H S -0.021680 -1.303012 -1.221147 0.000000 0.003201 + 17 3 H S -0.293521 0.562984 -0.752092 0.000000 -0.052057 + 18 3 H S -0.021680 -1.303012 1.221147 0.000000 0.003201 ======================== Property calculation @@ -858,14 +858,14 @@ 2 H 0.182428 0.817572 3 H 0.182428 0.817572 ------------------------------------- - Total 0.000000 + Total -0.000000 ------------------------------------- ---------------------------------------------- Dipole Momemt (Debye) X Y Z Total ---------------------------------------------- - -0.0000 -0.0000 0.5789 0.5789 + 0.0000 -0.0000 0.5789 0.5789 ---------------------------------------------- =========== @@ -882,12 +882,12 @@ H 0.0000000 0.9734875 0.6207500 ---------------------------------------------------- - Step CPU : 0.0, Total CPU : 0.9 of Master process - Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021 + Step CPU : 0.0, Total CPU : 0.8 of Master process + Step Wall : 0.0, Total Wall : 0.1 at Thu Aug 12 14:09:25 2021 Total CPU time : 0.9 seconds Total Wall time: 0.1 seconds ( 0 days 0 hours 0 minutes 0.1 seconds) - The job finished at Mon Aug 2 00:00:57 2021 + The job finished at Thu Aug 12 14:09:25 2021 Used memory : 0 MB Your calculation finished successfully with 0 warning.