Date: 02/03/2021 04:35:19 =============== Quantum Package =============== Git Commit: Fix space in size for EZFIO.cfg Git Date : Fri Oct 16 14:24:01 2020 +0200 Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b EZFIO Dir : CBD_D4h_CASPT2 Task server running : tcp://172.28.1.107:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.010594 s ] [ CPU TIME: 0.030544 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.015493 s ] [ CPU TIME: 0.031237 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.029916 s ] [ CPU TIME: 0.031985 s ] <<<<< .. * mo_num 128 .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017639 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.045846 s ] [ CPU TIME: 0.032885 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019485 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.099081 s ] [ CPU TIME: 2.114121 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019485 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.115995 s ] [ CPU TIME: 3.058915 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 15173069 * Dimension of the psi arrays 15173069 * N_int 2 Read psi_det * Number of unique beta determinants 1478115 * Number of unique alpha determinants 1478115 Read psi_coef 15173069 1 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 3.202900 GB ] [ VIRT MEM : 8.191948 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.877446 s ] [ CPU TIME: 4979.468622 s ] <<<<< .. * Number of active MOs 124 * Number of core MOs 4 * Number of inactive MOs 0 Core MOs: 1 2 3 4 Active MOs: 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 Core, Inactive and Active MOs: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 .. >>>>> [ RES MEM : 3.203068 GB ] [ VIRT MEM : 8.191948 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.894536 s ] [ CPU TIME: 4980.679809 s ] <<<<< .. MOs are now **Natural** Eigenvalues ----------- ======== ================ ================ MO Eigenvalue Cumulative ======== ================ ================ 1 2.0000000000 2.0000000000 2 2.0000000000 4.0000000000 3 2.0000000000 6.0000000000 4 2.0000000000 8.0000000000 5 1.9842220470 9.9842220470 6 1.9790576495 11.9632796965 7 1.9789388158 13.9422185123 8 1.9756315255 15.9178500379 9 1.9747310624 17.8925811002 10 1.9679940381 19.8605751384 11 1.9679144754 21.8284896138 12 1.9661846399 23.7946742536 13 1.9205078594 25.7151821131 14 1.1148398299 26.8300219430 15 0.8679844056 27.6980063486 16 0.0649374999 27.7629438485 17 0.0200426941 27.7829865426 18 0.0197314211 27.8027179637 19 0.0171537451 27.8198717088 20 0.0167510428 27.8366227516 21 0.0151381507 27.8517609022 22 0.0126370775 27.8643979797 23 0.0126258796 27.8770238593 24 0.0092438565 27.8862677158 25 0.0072315143 27.8934992301 26 0.0071598475 27.9006590775 27 0.0065988700 27.9072579475 28 0.0064617323 27.9137196798 29 0.0063753811 27.9200950609 30 0.0059927218 27.9260877828 31 0.0059527717 27.9320405545 32 0.0050442025 27.9370847569 33 0.0048497104 27.9419344673 34 0.0045268985 27.9464613658 35 0.0039162708 27.9503776366 36 0.0038150600 27.9541926966 37 0.0029059184 27.9570986151 38 0.0029039798 27.9600025948 39 0.0027768931 27.9627794879 40 0.0026255658 27.9654050537 41 0.0025104877 27.9679155414 42 0.0024966996 27.9704122410 43 0.0022469804 27.9726592214 44 0.0017172631 27.9743764844 45 0.0016053021 27.9759817866 46 0.0015213080 27.9775030946 47 0.0015185617 27.9790216563 48 0.0013485663 27.9803702226 49 0.0013419824 27.9817122051 50 0.0011874919 27.9828996970 51 0.0010931478 27.9839928448 52 0.0009824934 27.9849753382 53 0.0008877503 27.9858630885 54 0.0008436079 27.9867066964 55 0.0008416292 27.9875483256 56 0.0007965757 27.9883449014 57 0.0007044667 27.9890493680 58 0.0006935718 27.9897429399 59 0.0005808073 27.9903237472 60 0.0005673204 27.9908910676 61 0.0005230619 27.9914141295 62 0.0004719257 27.9918860552 63 0.0004712512 27.9923573064 64 0.0004669551 27.9928242615 65 0.0004170573 27.9932413188 66 0.0003492974 27.9935906162 67 0.0003377417 27.9939283580 68 0.0003347037 27.9942630616 69 0.0003208578 27.9945839195 70 0.0003106991 27.9948946185 71 0.0002976292 27.9951922478 72 0.0002821340 27.9954743817 73 0.0002799112 27.9957542930 74 0.0002704707 27.9960247636 75 0.0002500989 27.9962748626 76 0.0002137985 27.9964886610 77 0.0002039993 27.9966926604 78 0.0002027405 27.9968954009 79 0.0001683766 27.9970637775 80 0.0001564678 27.9972202453 81 0.0001534578 27.9973737031 82 0.0001528687 27.9975265718 83 0.0001450250 27.9976715968 84 0.0001371439 27.9978087407 85 0.0001306947 27.9979394354 86 0.0001306285 27.9980700639 87 0.0001280645 27.9981981285 88 0.0001135547 27.9983116832 89 0.0001134530 27.9984251362 90 0.0001037999 27.9985289361 91 0.0000916862 27.9986206224 92 0.0000890989 27.9987097212 93 0.0000816253 27.9987913465 94 0.0000801904 27.9988715370 95 0.0000735575 27.9989450945 96 0.0000701439 27.9990152384 97 0.0000642998 27.9990795382 98 0.0000598153 27.9991393535 99 0.0000578197 27.9991971732 100 0.0000574976 27.9992546709 101 0.0000499114 27.9993045822 102 0.0000459020 27.9993504842 103 0.0000453641 27.9993958483 104 0.0000450386 27.9994408869 105 0.0000433204 27.9994842073 106 0.0000432822 27.9995274895 107 0.0000419358 27.9995694253 108 0.0000398401 27.9996092654 109 0.0000376572 27.9996469225 110 0.0000359492 27.9996828718 111 0.0000355830 27.9997184547 112 0.0000319837 27.9997504384 113 0.0000309337 27.9997813721 114 0.0000272969 27.9998086690 115 0.0000259252 27.9998345942 116 0.0000232592 27.9998578534 117 0.0000231480 27.9998810014 118 0.0000209795 27.9999019810 119 0.0000164519 27.9999184329 120 0.0000152767 27.9999337096 121 0.0000136347 27.9999473443 122 0.0000114801 27.9999588244 123 0.0000091556 27.9999679800 124 0.0000076289 27.9999756088 125 0.0000070697 27.9999826785 126 0.0000067727 27.9999894512 127 0.0000058146 27.9999952658 128 0.0000047342 28.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 3.211094 GB ] [ VIRT MEM : 8.282063 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.921105 s ] [ CPU TIME: 4982.557022 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 3.211094 GB ] [ VIRT MEM : 8.282063 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.921914 s ] [ CPU TIME: 4982.614251 s ] <<<<< .. * Saved determinants 1 Wall time: 0:03:12