***************************************************** ***************************************************** welcome!!! this is DeFT written by: Alain St-Amant Department of Chemistry University of Ottawa 10 Marie Curie Ottawa, Ontario K1N 6N5 (613) 564-2234 st-amant@theory.chem.uottawa.ca ***************************************************** ***************************************************** mopac input file from www input in zmatrix form and angstroms starting a geometry optimization using an initial guess at the hessian the maximum number of geometries permitted is 30 using becke exchange/perdew correlation energy with the vwn potential number of orbital basis functions = 66 number of charge density fitting functions = 146 number of exchange/correlation fitting functions = 146 z-matrix : c 0 0 0 cl 1.7737247 1 0 0 o 1.1947812 120.6372 1 2 0 h 1.0982125 113.6513 -179.9985 1 2 3 cartesian coordinates (with basis sets): c -0.8173931 -0.2393858 -0.0000004 a-carbon (4,4;4,4) o-carbon (7111/411/1*) cl 0.9563316 -0.2393858 -0.0000004 a-chlorine (5,4;5,4) o-chlorine (73111/6111/1*) o -1.4262545 0.7886170 -0.0000004 a-oxygen (4,4;4,4) o-oxygen (7111/411/1*) h -1.2579617 -1.2453530 0.0000262 a-hydrogen (3,1;3,1) o-hydrogen (41/1*) distance matrix in angstroms : 1 c 2 cl 3 o 4 h 1 c 0.000000 1.773725 1.194781 1.098212 2 cl 1.773725 0.000000 2.594900 2.432091 3 o 1.194781 2.594900 0.000000 2.040921 4 h 1.098212 2.432091 2.040921 0.000000 geometry # 1 z-matrix : c 0 0 0 cl 1.7737247 1 0 0 o 1.1947812 120.6372 1 2 0 h 1.0982125 113.6513 -179.9985 1 2 3 cartesian coordinates : c -0.8173931 -0.2393858 -0.0000004 cl 0.9563316 -0.2393858 -0.0000004 o -1.4262545 0.7886170 -0.0000004 h -1.2579617 -1.2453530 0.0000262 cycle # 1, energy = 88.0891403114 |delta E| = 0.8808914E+02 max |delta P| = 0.0000000E+00 diis (error) = 0.0000000E+00 cycle # 2, energy = -753.6980939438 |delta E| = 0.8417872E+03 max |delta P| = 0.1843379E+02 diis (error) = 0.0000000E+00 cycle # 3, energy = -657.9487194425 |delta E| = 0.9574937E+02 max |delta P| = 0.6021229E+01 diis (error) = 0.3782201E+01 cycle # 4, energy = -608.2597198683 |delta E| = 0.4968900E+02 max |delta P| = 0.4259072E+01 diis (error) = 0.2662143E+01 cycle # 5, energy = -584.6903494424 |delta E| = 0.2356937E+02 max |delta P| = 0.3585268E+01 diis (error) = 0.1845192E+01 cycle # 6, energy = -575.0481274351 |delta E| = 0.9642222E+01 max |delta P| = 0.2630909E+01 diis (error) = 0.1311836E+01 cycle # 7, energy = -571.1349848964 |delta E| = 0.3913143E+01 max |delta P| = 0.1522008E+01 diis (error) = 0.6338750E+00 cycle # 8, energy = -569.8713325035 |delta E| = 0.1263652E+01 max |delta P| = 0.7527233E+00 diis (error) = 0.3072770E+00 cycle # 9, energy = -569.6763654610 |delta E| = 0.1949670E+00 max |delta P| = 0.4125841E+00 diis (error) = 0.1341770E+00 cycle # 10, energy = -569.8888003207 |delta E| = 0.2124349E+00 max |delta P| = 0.2272717E+00 diis (error) = 0.5727081E-01 cycle # 11, energy = -570.2103674228 |delta E| = 0.3215671E+00 max |delta P| = 0.1346786E+00 diis (error) = 0.2384606E-01 cycle # 12, energy = -570.5280223074 |delta E| = 0.3176549E+00 max |delta P| = 0.7936358E-01 diis (error) = 0.9911778E-02 cycle # 13, energy = -570.8035245446 |delta E| = 0.2755022E+00 max |delta P| = 0.4691909E-01 diis (error) = 0.4207661E-02 cycle # 14, energy = -571.0291009436 |delta E| = 0.2255764E+00 max |delta P| = 0.2790477E-01 diis (error) = 0.1847897E-02 cycle # 15, energy = -571.7870198957 |delta E| = 0.7579190E+00 max |delta P| = 0.4873376E-02 diis (error) = 0.8421844E-03 cycle # 16, energy = -571.8154194858 |delta E| = 0.2839959E-01 max |delta P| = 0.5941525E-01 diis (error) = 0.1075118E-01 cycle # 17, energy = -571.7907533929 |delta E| = 0.2466609E-01 max |delta P| = 0.1467745E-01 diis (error) = 0.1049653E-03 cycle # 18, energy = -571.7908642398 |delta E| = 0.1108469E-03 max |delta P| = 0.4585121E-02 diis (error) = 0.1671772E-03 cycle # 19, energy = -571.7908877294 |delta E| = 0.2348956E-04 max |delta P| = 0.2635540E-02 diis (error) = 0.2855072E-04 cycle # 20, energy = -571.7908914715 |delta E| = 0.3742098E-05 max |delta P| = 0.1105417E-02 diis (error) = 0.2663324E-05 cycle # 21, energy = -571.7908875596 |delta E| = 0.3911854E-05 max |delta P| = 0.7573669E-03 diis (error) = 0.1782072E-05 cycle # 22, energy = -571.7908921863 |delta E| = 0.4626652E-05 max |delta P| = 0.4383925E-03 diis (error) = 0.4436238E-05 cycle # 23, energy = -571.7908918765 |delta E| = 0.3098038E-06 max |delta P| = 0.9340970E-04 diis (error) = 0.1899674E-07 cycle # 24, energy = -571.7908918227 |delta E| = 0.5383026E-07 max |delta P| = 0.8608596E-04 diis (error) = 0.7702266E-07 cycle # 25, energy = -571.7908920263 |delta E| = 0.2035954E-06 max |delta P| = 0.2754475E-04 diis (error) = 0.1729111E-07 cycle # 26, energy = -571.7908919523 |delta E| = 0.7395215E-07 max |delta P| = 0.9303478E-05 diis (error) = 0.1443807E-09 cycle # 27, energy = -571.7908919902 |delta E| = 0.3787522E-07 max |delta P| = 0.4469457E-05 diis (error) = 0.2234483E-09 cycle # 28, energy = -571.7908919895 |delta E| = 0.6914433E-09 max |delta P| = 0.8427546E-06 diis (error) = 0.1464052E-10 scf converged!!! :-) :-) :-) - xc terms numerically integrated - non-local corrections perturbatively added (if requested) gives : total energy = -574.2124480500 geometry optimization algorithm : broyden-fletcher-goldfarb-shanno gradient : c 0.0056958 -0.0108150 0.0002733 cl -0.0240792 0.0118072 -0.0000623 o 0.0209196 -0.0159056 -0.0001042 h -0.0025361 0.0149134 -0.0001068 | gradient | = 0.2680463E-01 hartree/angstrom/atom maximum component = 0.2407922E-01 hartree/angstrom | displacement | = 0.2616388E-01 angstrom/atom maximum component = 0.6798353E-01 angstrom geometry # 2 z-matrix : c 0 0 0 cl 1.8808105 1 0 0 o 1.1931399 125.3879 1 2 0 h 1.1298876 103.2095 -179.8172 1 2 3 cartesian coordinates : c -0.8667295 -0.1872756 -0.0009610 cl 1.0102508 -0.3072414 0.0001916 o -1.4942380 0.8275219 0.0003628 h -1.1945594 -1.2685581 0.0004152 cycle # 1, energy = -571.6336944769 |delta E| = 0.5716337E+03 max |delta P| = 0.0000000E+00 diis (error) = 0.0000000E+00 cycle # 2, energy = -571.7027393747 |delta E| = 0.6904490E-01 max |delta P| = 0.5918201E-01 diis (error) = 0.0000000E+00 cycle # 3, energy = -571.7245011468 |delta E| = 0.2176177E-01 max |delta P| = 0.2692274E-01 diis (error) = 0.8358299E-03 cycle # 4, energy = -571.7874015486 |delta E| = 0.6290040E-01 max |delta P| = 0.5540136E-02 diis (error) = 0.6557195E-04 cycle # 5, energy = -571.7875663670 |delta E| = 0.1648184E-03 max |delta P| = 0.2528482E-02 diis (error) = 0.2073427E-03 cycle # 6, energy = -571.7876195021 |delta E| = 0.5313510E-04 max |delta P| = 0.1582452E-02 diis (error) = 0.6989173E-04 cycle # 7, energy = -571.7876332189 |delta E| = 0.1371688E-04 max |delta P| = 0.9391813E-03 diis (error) = 0.1936584E-04 cycle # 8, energy = -571.7876327035 |delta E| = 0.5154877E-06 max |delta P| = 0.7901035E-03 diis (error) = 0.4634887E-05 cycle # 9, energy = -571.7876327102 |delta E| = 0.6774712E-08 max |delta P| = 0.4451581E-03 diis (error) = 0.9793767E-06 cycle # 10, energy = -571.7876339569 |delta E| = 0.1246646E-05 max |delta P| = 0.2138999E-03 diis (error) = 0.2401153E-05 cycle # 11, energy = -571.7876326973 |delta E| = 0.1259561E-05 max |delta P| = 0.1564499E-03 diis (error) = 0.2172616E-06 cycle # 12, energy = -571.7876343011 |delta E| = 0.1603788E-05 max |delta P| = 0.1508653E-03 diis (error) = 0.1100291E-06 cycle # 13, energy = -571.7876336730 |delta E| = 0.6281198E-06 max |delta P| = 0.7299402E-04 diis (error) = 0.1466035E-06 cycle # 14, energy = -571.7876335710 |delta E| = 0.1019990E-06 max |delta P| = 0.1242707E-04 diis (error) = 0.8127688E-09 cycle # 15, energy = -571.7876335905 |delta E| = 0.1955664E-07 max |delta P| = 0.4145509E-05 diis (error) = 0.4405453E-09 cycle # 16, energy = -571.7876335999 |delta E| = 0.9364840E-08 max |delta P| = 0.1238873E-05 diis (error) = 0.2955919E-10 cycle # 17, energy = -571.7876336010 |delta E| = 0.1099579E-08 max |delta P| = 0.2011245E-06 diis (error) = 0.3697286E-12 scf converged!!! :-) :-) :-) - xc terms numerically integrated - non-local corrections perturbatively added (if requested) gives : total energy = -574.2111167596 gradient : c -0.0166099 0.0298137 -0.0007178 cl 0.0212329 -0.0114615 0.0001534 o -0.0099829 0.0099336 0.0002813 h 0.0053599 -0.0282858 0.0002830 | gradient | = 0.3352893E-01 hartree/angstrom/atom maximum component = 0.2981374E-01 hartree/angstrom | displacement | = 0.1470586E-01 angstrom/atom maximum component = 0.4190596E-01 angstrom geometry # 3 z-matrix : c 0 0 0 cl 1.8272146 1 0 0 o 1.1982374 124.2206 1 2 0 h 1.1030229 109.6977 179.9713 1 2 3 cartesian coordinates : c -0.8312216 -0.2156350 0.0001521 cl 0.9950331 -0.2748531 -0.0000499 o -1.4726229 0.7964802 -0.0000602 h -1.2364653 -1.2415186 -0.0000253 cycle # 1, energy = -571.8998082773 |delta E| = 0.5718998E+03 max |delta P| = 0.0000000E+00 diis (error) = 0.0000000E+00 cycle # 2, energy = -571.8550604419 |delta E| = 0.4474784E-01 max |delta P| = 0.3034960E-01 diis (error) = 0.0000000E+00 cycle # 3, energy = -571.8408408280 |delta E| = 0.1421961E-01 max |delta P| = 0.1269094E-01 diis (error) = 0.1968484E-03 cycle # 4, energy = -571.7903284758 |delta E| = 0.5051235E-01 max |delta P| = 0.2040938E-02 diis (error) = 0.1234675E-04 cycle # 5, energy = -571.7903613216 |delta E| = 0.3284583E-04 max |delta P| = 0.8422398E-03 diis (error) = 0.4517533E-04 cycle # 6, energy = -571.7903846219 |delta E| = 0.2330024E-04 max |delta P| = 0.8885050E-03 diis (error) = 0.2308158E-04 cycle # 7, energy = -571.7903916453 |delta E| = 0.7023450E-05 max |delta P| = 0.6677790E-03 diis (error) = 0.7111604E-05 cycle # 8, energy = -571.7903973034 |delta E| = 0.5658117E-05 max |delta P| = 0.7517849E-03 diis (error) = 0.1423250E-05 cycle # 9, energy = -571.7903955274 |delta E| = 0.1775979E-05 max |delta P| = 0.3688721E-03 diis (error) = 0.7026452E-06 cycle # 10, energy = -571.7903976732 |delta E| = 0.2145721E-05 max |delta P| = 0.2142712E-03 diis (error) = 0.4619359E-06 cycle # 11, energy = -571.7903959634 |delta E| = 0.1709783E-05 max |delta P| = 0.2129243E-03 diis (error) = 0.1018568E-06 cycle # 12, energy = -571.7903970080 |delta E| = 0.1044601E-05 max |delta P| = 0.1132131E-03 diis (error) = 0.4893004E-06 cycle # 13, energy = -571.7903972706 |delta E| = 0.2626529E-06 max |delta P| = 0.3467589E-04 diis (error) = 0.2290512E-07 cycle # 14, energy = -571.7903971462 |delta E| = 0.1244175E-06 max |delta P| = 0.1408690E-04 diis (error) = 0.8501320E-09 cycle # 15, energy = -571.7903972462 |delta E| = 0.9999997E-07 max |delta P| = 0.9672708E-05 diis (error) = 0.2408312E-08 cycle # 16, energy = -571.7903972393 |delta E| = 0.6967412E-08 max |delta P| = 0.9691895E-06 diis (error) = 0.1479079E-10 scf converged!!! :-) :-) :-) - xc terms numerically integrated - non-local corrections perturbatively added (if requested) gives : total energy = -574.2132471553 gradient : c 0.0033765 -0.0073195 0.0001136 cl 0.0073135 -0.0018606 -0.0000252 o -0.0089268 0.0022908 -0.0000459 h -0.0017632 0.0068894 -0.0000425 | gradient | = 0.9991894E-02 hartree/angstrom/atom maximum component = 0.8926786E-02 hartree/angstrom | displacement | = 0.7124862E-02 angstrom/atom maximum component = 0.2875592E-01 angstrom geometry # 4 z-matrix : c 0 0 0 cl 1.8029502 1 0 0 o 1.1958376 122.0086 1 2 0 h 1.1110598 109.3803 -179.9857 1 2 3 cartesian coordinates : c -0.8361621 -0.2206026 -0.0000680 cl 0.9662772 -0.2635224 0.0000055 o -1.4456933 0.8082313 0.0000241 h -1.2296992 -1.2596322 0.0000575 cycle # 1, energy = -571.8255365435 |delta E| = 0.5718255E+03 max |delta P| = 0.0000000E+00 diis (error) = 0.0000000E+00 cycle # 2, energy = -571.8100836252 |delta E| = 0.1545292E-01 max |delta P| = 0.9540407E-02 diis (error) = 0.0000000E+00 cycle # 3, energy = -571.8063312071 |delta E| = 0.3752418E-02 max |delta P| = 0.4015877E-02 diis (error) = 0.3461138E-04 cycle # 4, energy = -571.7910681805 |delta E| = 0.1526303E-01 max |delta P| = 0.8485027E-03 diis (error) = 0.5697288E-05 cycle # 5, energy = -571.7910782168 |delta E| = 0.1003628E-04 max |delta P| = 0.2183948E-03 diis (error) = 0.3600503E-04 cycle # 6, energy = -571.7910824894 |delta E| = 0.4272565E-05 max |delta P| = 0.1060816E-03 diis (error) = 0.2673800E-04 cycle # 7, energy = -571.7910887062 |delta E| = 0.6216807E-05 max |delta P| = 0.1715333E-03 diis (error) = 0.2281610E-04 cycle # 8, energy = -571.7911042088 |delta E| = 0.1550259E-04 max |delta P| = 0.6436100E-03 diis (error) = 0.1716520E-04 cycle # 9, energy = -571.7911073071 |delta E| = 0.3098284E-05 max |delta P| = 0.9378019E-03 diis (error) = 0.3822177E-05 cycle # 10, energy = -571.7911097952 |delta E| = 0.2488165E-05 max |delta P| = 0.3107742E-03 diis (error) = 0.2799450E-05 cycle # 11, energy = -571.7911102595 |delta E| = 0.4642404E-06 max |delta P| = 0.2473445E-03 diis (error) = 0.2133910E-06 cycle # 12, energy = -571.7911097068 |delta E| = 0.5526688E-06 max |delta P| = 0.2203696E-03 diis (error) = 0.8055693E-06 cycle # 13, energy = -571.7911098716 |delta E| = 0.1648265E-06 max |delta P| = 0.8124331E-04 diis (error) = 0.5739202E-07 cycle # 14, energy = -571.7911099786 |delta E| = 0.1069966E-06 max |delta P| = 0.5038949E-04 diis (error) = 0.3857992E-07 cycle # 15, energy = -571.7911099910 |delta E| = 0.1235685E-07 max |delta P| = 0.2111822E-04 diis (error) = 0.5062880E-08 cycle # 16, energy = -571.7911099105 |delta E| = 0.8045311E-07 max |delta P| = 0.1422026E-04 diis (error) = 0.8852463E-09 cycle # 17, energy = -571.7911099656 |delta E| = 0.5510367E-07 max |delta P| = 0.6372048E-05 diis (error) = 0.2116404E-08 cycle # 18, energy = -571.7911099846 |delta E| = 0.1900162E-07 max |delta P| = 0.3909147E-05 diis (error) = 0.2861124E-09 cycle # 19, energy = -571.7911099788 |delta E| = 0.5833499E-08 max |delta P| = 0.6774957E-06 diis (error) = 0.1311559E-10 scf converged!!! :-) :-) :-) - xc terms numerically integrated - non-local corrections perturbatively added (if requested) gives : total energy = -574.2132462412 gradient : c -0.0020707 0.0014009 -0.0000010 cl -0.0092568 0.0034807 0.0000004 o 0.0095269 -0.0006164 0.0000002 h 0.0018006 -0.0042653 0.0000005 | gradient | = 0.8105110E-02 hartree/angstrom/atom maximum component = 0.9526940E-02 hartree/angstrom | displacement | = 0.3889438E-02 angstrom/atom maximum component = 0.1591683E-01 angstrom geometry # 5 z-matrix : c 0 0 0 cl 1.8166127 1 0 0 o 1.1961531 123.4039 1 2 0 h 1.1085469 109.2202 -179.9817 1 2 3 cartesian coordinates : c -0.8341424 -0.2157334 -0.0000879 cl 0.9816090 -0.2716682 0.0000064 o -1.4616102 0.8026312 0.0000314 h -1.2311336 -1.2507572 0.0000673 cycle # 1, energy = -571.7719445896 |delta E| = 0.5717719E+03 max |delta P| = 0.0000000E+00 diis (error) = 0.0000000E+00 cycle # 2, energy = -571.7800183525 |delta E| = 0.8073763E-02 max |delta P| = 0.5546522E-02 diis (error) = 0.0000000E+00 cycle # 3, energy = -571.7822942796 |delta E| = 0.2275927E-02 max |delta P| = 0.2503034E-02 diis (error) = 0.1209371E-04 cycle # 4, energy = -571.7908913993 |delta E| = 0.8597120E-02 max |delta P| = 0.4936615E-03 diis (error) = 0.1955171E-05 cycle # 5, energy = -571.7908961071 |delta E| = 0.4707822E-05 max |delta P| = 0.2268339E-03 diis (error) = 0.1168302E-04 cycle # 6, energy = -571.7908984465 |delta E| = 0.2339397E-05 max |delta P| = 0.1642484E-03 diis (error) = 0.6310472E-05 cycle # 7, energy = -571.7908997520 |delta E| = 0.1305448E-05 max |delta P| = 0.1416385E-03 diis (error) = 0.3511315E-05 cycle # 8, energy = -571.7909004826 |delta E| = 0.7306219E-06 max |delta P| = 0.2094236E-03 diis (error) = 0.1786958E-05 cycle # 9, energy = -571.7908999535 |delta E| = 0.5290289E-06 max |delta P| = 0.2196883E-03 diis (error) = 0.3541556E-06 cycle # 10, energy = -571.7908996660 |delta E| = 0.2875258E-06 max |delta P| = 0.1027242E-03 diis (error) = 0.1240166E-06 cycle # 11, energy = -571.7909000272 |delta E| = 0.3611896E-06 max |delta P| = 0.1074216E-03 diis (error) = 0.9343126E-07 cycle # 12, energy = -571.7909002546 |delta E| = 0.2273889E-06 max |delta P| = 0.6900005E-04 diis (error) = 0.7643701E-07 cycle # 13, energy = -571.7908999928 |delta E| = 0.2618469E-06 max |delta P| = 0.2400879E-04 diis (error) = 0.8674774E-08 cycle # 14, energy = -571.7909000509 |delta E| = 0.5817708E-07 max |delta P| = 0.8167919E-05 diis (error) = 0.8636122E-09 cycle # 15, energy = -571.7909000593 |delta E| = 0.8325628E-08 max |delta P| = 0.2714817E-05 diis (error) = 0.8093350E-10 cycle # 16, energy = -571.7909000523 |delta E| = 0.6960249E-08 max |delta P| = 0.1385965E-05 diis (error) = 0.1548571E-10 cycle # 17, energy = -571.7909000522 |delta E| = 0.4820322E-10 max |delta P| = 0.2380298E-06 diis (error) = 0.1761496E-12 scf converged!!! :-) :-) :-) - xc terms numerically integrated - non-local corrections perturbatively added (if requested) gives : total energy = -574.2133977856 gradient : c 0.0000680 0.0018131 -0.0000327 cl -0.0001132 -0.0002498 0.0000072 o 0.0002233 -0.0010895 0.0000129 h -0.0001781 -0.0004737 0.0000126 | gradient | = 0.1068557E-02 hartree/angstrom/atom maximum component = 0.1813073E-02 hartree/angstrom | displacement | = 0.3569505E-03 angstrom/atom maximum component = 0.1158797E-02 angstrom geometry # 6 z-matrix : c 0 0 0 cl 1.8179871 1 0 0 o 1.1966558 123.2288 1 2 0 h 1.1075339 109.2887 179.9984 1 2 3 cartesian coordinates : c -0.8350003 -0.2168922 0.0000149 cl 0.9821881 -0.2707756 -0.0000167 o -1.4607911 0.8030935 -0.0000078 h -1.2316737 -1.2509529 0.0000270 cycle # 1, energy = -571.7907061871 |delta E| = 0.5717907E+03 max |delta P| = 0.0000000E+00 diis (error) = 0.0000000E+00 cycle # 2, energy = -571.7911271154 |delta E| = 0.4209283E-03 max |delta P| = 0.6834482E-03 diis (error) = 0.0000000E+00 cycle # 3, energy = -571.7910799477 |delta E| = 0.4716772E-04 max |delta P| = 0.2051898E-03 diis (error) = 0.9408097E-07 cycle # 4, energy = -571.7908448657 |delta E| = 0.2350820E-03 max |delta P| = 0.4436357E-04 diis (error) = 0.1265965E-07 cycle # 5, energy = -571.7908448086 |delta E| = 0.5718243E-07 max |delta P| = 0.1433287E-04 diis (error) = 0.7649098E-07 cycle # 6, energy = -571.7908452746 |delta E| = 0.4660141E-06 max |delta P| = 0.5121845E-04 diis (error) = 0.1113070E-06 cycle # 7, energy = -571.7908452222 |delta E| = 0.5234722E-07 max |delta P| = 0.8756575E-05 diis (error) = 0.3881190E-07 cycle # 8, energy = -571.7908452364 |delta E| = 0.1417311E-07 max |delta P| = 0.1064182E-04 diis (error) = 0.2728851E-07 cycle # 9, energy = -571.7908453814 |delta E| = 0.1450235E-06 max |delta P| = 0.3252217E-04 diis (error) = 0.1418522E-07 cycle # 10, energy = -571.7908450781 |delta E| = 0.3033119E-06 max |delta P| = 0.2713372E-04 diis (error) = 0.2133619E-08 cycle # 11, energy = -571.7908452638 |delta E| = 0.1857009E-06 max |delta P| = 0.1783273E-04 diis (error) = 0.8363135E-08 cycle # 12, energy = -571.7908452782 |delta E| = 0.1436331E-07 max |delta P| = 0.1807144E-05 diis (error) = 0.1988320E-10 cycle # 13, energy = -571.7908452731 |delta E| = 0.5017910E-08 max |delta P| = 0.9031652E-06 diis (error) = 0.1355900E-10 scf converged!!! :-) :-) :-) - xc terms numerically integrated - non-local corrections perturbatively added (if requested) gives : total energy = -574.2133857882 gradient : c -0.0006449 -0.0014725 0.0000292 cl 0.0005786 0.0001884 -0.0000064 o -0.0001255 0.0008307 -0.0000116 h 0.0001917 0.0004534 -0.0000111 | gradient | = 0.1136030E-02 hartree/angstrom/atom maximum component = 0.1472524E-02 hartree/angstrom | displacement | = 0.2096838E-03 angstrom/atom maximum component = 0.7245229E-03 angstrom geometry # 7 z-matrix : c 0 0 0 cl 1.8165680 1 0 0 o 1.1966130 123.3177 1 2 0 h 1.1080360 109.2718 -179.9936 1 2 3 cartesian coordinates : c -0.8342785 -0.2164022 -0.0000266 cl 0.9814635 -0.2711777 -0.0000074 o -1.4611045 0.8028974 0.0000080 h -1.2313577 -1.2508450 0.0000433 cycle # 1, energy = -571.7911083768 |delta E| = 0.5717911E+03 max |delta P| = 0.0000000E+00 diis (error) = 0.0000000E+00 cycle # 2, energy = -571.7908254205 |delta E| = 0.2829563E-03 max |delta P| = 0.5104521E-03 diis (error) = 0.0000000E+00 cycle # 3, energy = -571.7908308932 |delta E| = 0.5472695E-05 max |delta P| = 0.2238389E-03 diis (error) = 0.6945784E-07 cycle # 4, energy = -571.7908828941 |delta E| = 0.5200092E-04 max |delta P| = 0.4883864E-04 diis (error) = 0.5204841E-08 cycle # 5, energy = -571.7908828912 |delta E| = 0.2890488E-08 max |delta P| = 0.1480047E-05 diis (error) = 0.1953603E-07 cycle # 6, energy = -571.7908828658 |delta E| = 0.2545266E-07 max |delta P| = 0.5913303E-05 diis (error) = 0.2086910E-07 cycle # 7, energy = -571.7908825663 |delta E| = 0.2994429E-06 max |delta P| = 0.3527128E-04 diis (error) = 0.2553875E-07 cycle # 8, energy = -571.7908827107 |delta E| = 0.1443872E-06 max |delta P| = 0.1593397E-04 diis (error) = 0.3215995E-07 cycle # 9, energy = -571.7908828566 |delta E| = 0.1459276E-06 max |delta P| = 0.5135783E-04 diis (error) = 0.1668842E-07 cycle # 10, energy = -571.7908828143 |delta E| = 0.4231629E-07 max |delta P| = 0.1224872E-04 diis (error) = 0.9760423E-09 cycle # 11, energy = -571.7908828639 |delta E| = 0.4959679E-07 max |delta P| = 0.1074094E-04 diis (error) = 0.6140102E-09 cycle # 12, energy = -571.7908828455 |delta E| = 0.1839533E-07 max |delta P| = 0.6152214E-05 diis (error) = 0.7497357E-09 cycle # 13, energy = -571.7908828411 |delta E| = 0.4393996E-08 max |delta P| = 0.7329790E-06 diis (error) = 0.3497147E-11 scf converged!!! :-) :-) :-) - xc terms numerically integrated - non-local corrections perturbatively added (if requested) gives : total energy = -574.2133951838 gradient : c 0.0002314 -0.0002469 0.0000059 cl -0.0000697 -0.0000178 -0.0000013 o -0.0001795 0.0002618 -0.0000023 h 0.0000178 0.0000029 -0.0000022 | gradient | = 0.2599094E-03 hartree/angstrom/atom maximum component = 0.2617947E-03 hartree/angstrom | displacement | = 0.4850948E-04 angstrom/atom maximum component = 0.1710576E-03 angstrom geometry optimized!!! :-) :-) :-) distance matrix in angstroms : 1 c 2 cl 3 o 4 h 1 c 0.000000 1.816853 1.196399 1.108077 2 cl 1.816853 0.000000 2.668298 2.420303 3 o 1.196399 2.668298 0.000000 2.066437 4 h 1.108077 2.420303 2.066437 0.000000 number of points used to fit esp = 1945 the esp fitted charge on atom # 1 = 0.34358 the esp fitted charge on atom # 2 = -0.13784 the esp fitted charge on atom # 3 = -0.30579 the esp fitted charge on atom # 4 = 0.10005 dipole moment from point charges = 2.0141 debyes kohn-sham orbitals : spin alpha orbital # 1, eigenvalue = -2730.36401 eV, occupancy = 1.0000 spin alpha orbital # 2, eigenvalue = -508.03114 eV, occupancy = 1.0000 spin alpha orbital # 3, eigenvalue = -270.80893 eV, occupancy = 1.0000 spin alpha orbital # 4, eigenvalue = -249.19902 eV, occupancy = 1.0000 spin alpha orbital # 5, eigenvalue = -191.12533 eV, occupancy = 1.0000 spin alpha orbital # 6, eigenvalue = -190.82872 eV, occupancy = 1.0000 spin alpha orbital # 7, eigenvalue = -190.74783 eV, occupancy = 1.0000 spin alpha orbital # 8, eigenvalue = -27.73058 eV, occupancy = 1.0000 spin alpha orbital # 9, eigenvalue = -21.49405 eV, occupancy = 1.0000 spin alpha orbital # 10, eigenvalue = -15.68485 eV, occupancy = 1.0000 spin alpha orbital # 11, eigenvalue = -12.72791 eV, occupancy = 1.0000 spin alpha orbital # 12, eigenvalue = -11.94652 eV, occupancy = 1.0000 spin alpha orbital # 13, eigenvalue = -11.43018 eV, occupancy = 1.0000 spin alpha orbital # 14, eigenvalue = -8.42946 eV, occupancy = 1.0000 spin alpha orbital # 15, eigenvalue = -8.19618 eV, occupancy = 1.0000 spin alpha orbital # 16, eigenvalue = -7.73270 eV, occupancy = 1.0000 spin alpha orbital # 17, eigenvalue = -3.16158 eV, occupancy = 0.0000 spin alpha orbital # 18, eigenvalue = -1.07490 eV, occupancy = 0.0000 spin alpha orbital # 19, eigenvalue = 2.28329 eV, occupancy = 0.0000 spin alpha orbital # 20, eigenvalue = 2.74539 eV, occupancy = 0.0000 spin alpha orbital # 21, eigenvalue = 3.95053 eV, occupancy = 0.0000 spin beta orbital # 1, eigenvalue = -2730.36401 eV, occupancy = 1.0000 spin beta orbital # 2, eigenvalue = -508.03114 eV, occupancy = 1.0000 spin beta orbital # 3, eigenvalue = -270.80893 eV, occupancy = 1.0000 spin beta orbital # 4, eigenvalue = -249.19902 eV, occupancy = 1.0000 spin beta orbital # 5, eigenvalue = -191.12533 eV, occupancy = 1.0000 spin beta orbital # 6, eigenvalue = -190.82872 eV, occupancy = 1.0000 spin beta orbital # 7, eigenvalue = -190.74783 eV, occupancy = 1.0000 spin beta orbital # 8, eigenvalue = -27.73058 eV, occupancy = 1.0000 spin beta orbital # 9, eigenvalue = -21.49405 eV, occupancy = 1.0000 spin beta orbital # 10, eigenvalue = -15.68485 eV, occupancy = 1.0000 spin beta orbital # 11, eigenvalue = -12.72791 eV, occupancy = 1.0000 spin beta orbital # 12, eigenvalue = -11.94652 eV, occupancy = 1.0000 spin beta orbital # 13, eigenvalue = -11.43018 eV, occupancy = 1.0000 spin beta orbital # 14, eigenvalue = -8.42946 eV, occupancy = 1.0000 spin beta orbital # 15, eigenvalue = -8.19618 eV, occupancy = 1.0000 spin beta orbital # 16, eigenvalue = -7.73270 eV, occupancy = 1.0000 spin beta orbital # 17, eigenvalue = -3.16158 eV, occupancy = 0.0000 spin beta orbital # 18, eigenvalue = -1.07490 eV, occupancy = 0.0000 spin beta orbital # 19, eigenvalue = 2.28329 eV, occupancy = 0.0000 spin beta orbital # 20, eigenvalue = 2.74539 eV, occupancy = 0.0000 spin beta orbital # 21, eigenvalue = 3.95053 eV, occupancy = 0.0000 dipole moment : atomic units debyes x-axis : -0.151856 -0.385982 y-axis : -0.763497 -1.940630 z-axis : 0.000726 0.001845 total : 0.778453 1.978644