****************************************************************************** * * * DIVCON 99a * * * * $Revision: 1.1 $ (*) * * * ****************************************************************************** (*) COMPILED WITH DIRECTIVES: MPI_IS_ON NOT DEFINED MPI_NOMC NOT DEFINED CUTREPUL_IS_ON NOT DEFINED LARGE_MEMORY_MC NOT DEFINED MEMORY_OVERLAP DEFINED STEWART_INTEGRALS DEFINED SCRF_IS_ON NOT DEFINED PARAM_IS_ON NOT DEFINED CARTESIAN AM1 STANDARD DIRECT OPT=BFGS XTEST=0.0001 CHARGE=0 created by wmopcrt() CARTESIAN - CARTESIAN COORDINATE FORMAT SELECTED AM1 - AM1 HAMILTONIAN TO BE USED STANDARD - STANDARD CLOSED-SHELL CALCULATION (NO D&C) DIRECT - DO NOT STORE 2-ELECTRON INTEGRALS IN SCF CALCULATIONS OPT=BFGS - CARRY OUT A BFGS GEOMETRY OPTIMIZATION XTEST=0.0001 - GEOMETRY OPTIMIZATION COORDINATE CHANGE CRITERION = 0.00010 CHARGE=0 - A NET CHARGE OF 0.00 TO BE PLACED ON SYSTEM NUMBER OF ATOMS = 129 TOTAL NUMBER OF BASIS FUNCTIONS = 282 TOTAL NUMBER OF ELECTRONS = 300 DEFAULT SETTINGS FOR CALCULATION -------------------------------- - D&C TEMPERATURE OF 1000.00 K WILL BE USED - NO TIME LIMIT ON CALCULATION ETEST = 0.002000 XTEST = 0.000100 GNTEST = 2.459039 GTEST = 0.500000 NUMBER OF VARIABLES= 387 UPDATING PAIRLIST NPAIRS = 8256 CYCLE = 0 TIME = 33.688 ENERGY = 420.338974 GNORM = 1529.064 GRDMAX = 296.2025 GRDAVR = 63.5390 DELTAE = 0.000000 DELTAX = 0.000000 MAXIMUM NUMBER OF ATOMS IN BFGS SEARCH EXCEDEED Max Degree = 180 NPAR= 387 INCREASE MXATTS IN divcon.dim AND RECOMPILE FINAL QUANTITIES: ----------------- NUMBER OF FULLY DIAGONALIZED SUBSYSTEMS: 1 NUMBER OF FROZEN SUBSYSTEMS: 0 NUMBER OF SCF CALCULATIONS = 1 ELECTRONIC ENERGY = -97720.74066584 EV CORE-CORE REPULSIONS = 88532.05581142 EV TOTAL ENERGY = -9188.68485442 EV HEAT OF FORMATION = 420.33897404 KCAL/MOL FERMI ENERGY = 0.00000000 EV TIMINGS: ------- * NUMBER OF DIAGONALIZATIONS: 55 * SCF CYCLE: TOTAL 33.4987, AV. 0.6091 SEC. OF WHICH: FOCK BUILD 5.48%. (TOTAL 1.8369, AV. 0.0328 SEC.) ATOM ELEMENTAL CARTESIAN COORDINATES NUMBER SYMBOL X Y Z 1 P -29.33500 177.29500 -33.06200 2 N -29.72100 179.72900 -37.28800 3 O -30.09100 176.70000 -31.91200 4 O -30.30000 177.88200 -34.04800 5 O -28.51900 176.23000 -33.73200 6 O -28.42700 178.37400 -32.55000 7 C -29.53400 178.53100 -35.16200 8 C -30.49200 179.07400 -36.18100 9 C -31.05300 175.65800 -32.40400 10 C -31.83000 175.14200 -31.23000 11 C -32.85000 174.14000 -31.68400 12 O -32.17600 173.01000 -32.40600 13 O -31.74300 172.00600 -30.21400 14 C -31.13300 172.38100 -31.53200 15 C -30.61700 171.14500 -32.20800 16 C -31.75400 170.18500 -32.40000 17 C -31.25800 168.93600 -33.06500 18 C -30.18900 168.31500 -32.21800 19 C -29.69900 167.05600 -32.86900 20 C -28.59200 166.47200 -32.04200 21 C -28.07700 165.22400 -32.69400 22 C -26.91600 164.70000 -31.90300 23 C -26.33600 163.49200 -32.57400 24 C -25.08200 163.08100 -31.86200 25 C -24.46700 161.90400 -32.55700 26 C -25.40600 160.73600 -32.51000 27 C -24.77500 159.56800 -33.20800 28 C -25.68700 158.38100 -33.12800 29 C -25.04300 157.21500 -33.81800 30 C -25.94000 156.01700 -33.71500 31 C -25.29800 154.85100 -34.40500 32 O -30.89500 174.51000 -30.24000 33 O -32.82000 174.29300 -28.71000 34 C -31.41400 174.79400 -28.86200 35 C -30.53900 174.20200 -27.79500 36 C -30.71100 172.71200 -27.72900 37 C -29.87700 172.18900 -26.59500 38 C -30.17400 170.73800 -26.34700 39 C -29.35700 170.27800 -25.17500 40 C -27.90300 170.30000 -25.53800 41 C -27.07100 169.98400 -24.33000 42 C -27.50700 168.69200 -23.70400 43 C -26.62400 168.41400 -22.52300 44 C -27.16500 167.28100 -21.70300 45 C -27.30700 166.04500 -22.53900 46 C -27.80300 164.93100 -21.66600 47 C -27.98900 163.68400 -22.47800 48 C -28.40600 162.56900 -21.56700 49 C -27.32000 162.34500 -20.55500 50 C -27.70300 161.23200 -19.62600 51 C -28.95700 161.59800 -18.88700 52 H -29.17400 180.47900 -36.91500 53 H -29.11700 179.05700 -37.71700 54 H -28.93700 177.85600 -35.59400 55 H -28.98100 179.27800 -34.79400 56 H -31.04100 178.32600 -36.55400 57 H -31.09300 179.74700 -35.75000 58 H -30.55400 174.91000 -32.83900 59 H -31.68200 176.07200 -33.06300 60 H -32.29500 175.91000 -30.79200 61 H -33.49700 174.58300 -32.30400 62 H -33.34100 173.78400 -30.88900 63 H -29.91400 170.72100 -31.63700 64 H -30.22600 171.38700 -33.09600 65 H -32.45800 170.61100 -32.96900 66 H -32.14300 169.95300 -31.50800 67 H -30.88100 169.16300 -33.96400 68 H -32.01700 168.29400 -33.17400 69 H -30.55800 168.10100 -31.31400 70 H -29.42900 168.95800 -32.12300 71 H -29.35100 167.26800 -33.78200 72 H -30.45000 166.39900 -32.94100 73 H -28.93100 166.25800 -31.12500 74 H -27.85000 167.13900 -31.97400 75 H -27.77000 165.44000 -33.62100 76 H -28.80200 164.53700 -32.73400 77 H -27.21100 164.46600 -30.97600 78 H -27.00000 162.74300 -32.56100 79 H -25.29500 162.83900 -30.91500 80 H -24.43500 163.84400 -31.87300 81 H -23.61300 161.65600 -32.09900 82 H -24.27600 162.14200 -33.51000 83 H -26.26500 160.97500 -32.96400 84 H -25.58700 160.49700 -31.55600 85 H -23.90700 159.34800 -32.76400 86 H -24.60900 159.80100 -34.16600 87 H -26.55700 158.59500 -33.57100 88 H -25.84800 158.15100 -32.16900 89 H -24.89200 157.43900 -34.78100 90 H -24.16700 157.01100 -33.38200 91 H -26.08600 155.79500 -32.75100 92 H -26.81800 156.21900 -34.14700 93 H -25.89400 154.05100 -34.33200 94 H -24.41800 154.65100 -33.97400 95 H -25.15400 155.07300 -35.36900 96 H -30.81000 174.58500 -26.91300 97 H -29.58200 174.43300 -27.97500 98 H -30.43400 172.28500 -28.58900 99 H -31.67400 172.51000 -27.54800 100 H -30.10500 172.70100 -25.76700 101 H -28.90700 172.31300 -26.80300 102 H -29.95400 170.19200 -27.15500 103 H -31.14500 170.64100 -26.13000 104 H -29.61600 169.34500 -24.92400 105 H -29.52500 170.88900 -24.40100 106 H -27.65200 171.20700 -25.87600 107 H -27.73600 169.62100 -26.25300 108 H -27.18200 170.71500 -23.65700 109 H -26.10900 169.92400 -24.59700 110 H -27.43200 167.94400 -24.36400 111 H -25.70100 168.19800 -22.84200 112 H -28.06100 167.53400 -21.33800 113 H -26.53900 167.09800 -20.94400 114 H -26.41900 165.79500 -22.92600 115 H -27.96000 166.21400 -23.27800 116 H -28.67600 165.19000 -21.25300 117 H -27.13300 164.75900 -20.94400 118 H -27.12700 163.44200 -22.92400 119 H -28.69300 163.83800 -23.17200 120 H -28.54500 161.73400 -22.09900 121 H -29.25600 162.81500 -21.10100 122 H -27.17600 163.18300 -20.03000 123 H -26.47500 162.10200 -21.03100 124 H -26.96400 161.08100 -18.96900 125 H -27.85600 160.39600 -20.15200 126 H -29.20500 160.85400 -18.26700 127 H -29.69800 161.74800 -19.54100 128 H -28.80200 162.43400 -18.36000 129 H -30.35700 180.08800 -37.97100 ATOMIC CHARGES: ATOM ELEMENTAL PARTIAL PARTIAL PARTIAL NO. SYMBOL MULLIKEN CM1 CM2 CHARGE CHARGE CHARGE 1 P 2.48027 2.57414 2.18870 2 N -0.05321 -0.34744 -0.66084 3 O -0.69856 -0.74545 -0.67876 4 O -0.73447 -0.77842 -0.72729 5 O -1.17803 -1.20814 -1.08660 6 O -1.15181 -1.18288 -1.05890 7 C 0.03425 0.05840 0.11105 8 C -0.11366 -0.09590 0.00691 9 C 0.01429 0.03701 0.08976 10 C 0.00965 0.03504 0.06670 11 C -0.02030 0.00402 0.05548 12 O -0.26642 -0.32383 -0.34791 13 O -0.36995 -0.41979 -0.46961 14 C 0.27261 0.34832 0.41330 15 C -0.09656 -0.09672 -0.05790 16 C -0.14147 -0.14105 -0.10342 17 C -0.15399 -0.15401 -0.11609 18 C -0.15813 -0.15813 -0.12032 19 C -0.15577 -0.15577 -0.11783 20 C -0.14992 -0.14992 -0.11200 21 C -0.15450 -0.15450 -0.11756 22 C -0.18002 -0.18002 -0.16287 23 C -0.18763 -0.18763 -0.17066 24 C -0.15338 -0.15338 -0.11644 25 C -0.14932 -0.14932 -0.11141 26 C -0.15742 -0.15742 -0.11957 27 C -0.15289 -0.15289 -0.11496 28 C -0.15433 -0.15433 -0.11639 29 C -0.15381 -0.15381 -0.11587 30 C -0.15620 -0.15620 -0.11824 31 C -0.19603 -0.19603 -0.13808 32 O -0.21171 -0.26999 -0.29399 33 O -0.37205 -0.42166 -0.47156 34 C 0.25425 0.32988 0.39520 35 C -0.09731 -0.09763 -0.05861 36 C -0.13731 -0.13757 -0.09958 37 C -0.15863 -0.15852 -0.12068 38 C -0.14971 -0.14968 -0.11181 39 C -0.15043 -0.15043 -0.11259 40 C -0.15202 -0.15202 -0.11418 41 C -0.15927 -0.15927 -0.12245 42 C -0.17070 -0.17070 -0.15374 43 C -0.19621 -0.19621 -0.17912 44 C -0.15409 -0.15409 -0.11635 45 C -0.15384 -0.15384 -0.11595 46 C -0.15535 -0.15535 -0.11754 47 C -0.15443 -0.15443 -0.11651 48 C -0.15427 -0.15427 -0.11644 49 C -0.15640 -0.15640 -0.11858 50 C -0.15607 -0.15607 -0.11812 51 C -0.19743 -0.19743 -0.13955 52 H 0.25314 0.34536 0.42742 53 H 0.25287 0.34512 0.42720 54 H 0.11070 0.11267 0.09237 55 H 0.11245 0.11436 0.09412 56 H 0.13609 0.13603 0.11765 57 H 0.13730 0.13724 0.11887 58 H 0.11215 0.11432 0.09372 59 H 0.07008 0.07389 0.05165 60 H 0.10926 0.11195 0.09101 61 H 0.09407 0.09609 0.07562 62 H 0.13064 0.13285 0.11234 63 H 0.10885 0.11023 0.09031 64 H 0.09465 0.09608 0.07584 65 H 0.09104 0.09111 0.07216 66 H 0.10074 0.10088 0.08192 67 H 0.07722 0.07723 0.05826 68 H 0.08247 0.08262 0.06359 69 H 0.08277 0.08278 0.06383 70 H 0.08111 0.08111 0.06225 71 H 0.07742 0.07742 0.05845 72 H 0.07452 0.07452 0.05554 73 H 0.07423 0.07423 0.05526 74 H 0.08508 0.08508 0.06613 75 H 0.08999 0.08999 0.07116 76 H 0.08126 0.08126 0.06313 77 H 0.15952 0.15952 0.14239 78 H 0.16343 0.16343 0.14646 79 H 0.08066 0.08066 0.06252 80 H 0.09001 0.09001 0.07120 81 H 0.07419 0.07419 0.05524 82 H 0.08398 0.08398 0.06503 83 H 0.07732 0.07732 0.05844 84 H 0.07346 0.07346 0.05448 85 H 0.07657 0.07657 0.05760 86 H 0.07872 0.07872 0.05976 87 H 0.07665 0.07665 0.05768 88 H 0.07586 0.07586 0.05689 89 H 0.07724 0.07724 0.05827 90 H 0.07689 0.07689 0.05792 91 H 0.07512 0.07512 0.05614 92 H 0.07536 0.07536 0.05638 93 H 0.06697 0.06697 0.04767 94 H 0.06782 0.06782 0.04849 95 H 0.06776 0.06776 0.04844 96 H 0.09644 0.09796 0.07779 97 H 0.09690 0.09832 0.07812 98 H 0.11367 0.11461 0.09512 99 H 0.10478 0.10498 0.08599 100 H 0.07198 0.07198 0.05299 101 H 0.07757 0.07757 0.05867 102 H 0.08083 0.08083 0.06188 103 H 0.08010 0.08010 0.06116 104 H 0.08082 0.08083 0.06195 105 H 0.07907 0.07907 0.06012 106 H 0.08049 0.08049 0.06163 107 H 0.07200 0.07200 0.05301 108 H 0.09059 0.09059 0.07179 109 H 0.08240 0.08240 0.06436 110 H 0.16527 0.16527 0.14831 111 H 0.15942 0.15942 0.14235 112 H 0.08953 0.08953 0.07070 113 H 0.07751 0.07751 0.05859 114 H 0.07138 0.07138 0.05239 115 H 0.08110 0.08110 0.06220 116 H 0.08031 0.08031 0.06136 117 H 0.07992 0.07992 0.06107 118 H 0.07543 0.07543 0.05646 119 H 0.07712 0.07712 0.05817 120 H 0.07630 0.07630 0.05735 121 H 0.08090 0.08090 0.06202 122 H 0.08072 0.08072 0.06187 123 H 0.07499 0.07499 0.05603 124 H 0.07431 0.07431 0.05534 125 H 0.07480 0.07480 0.05581 126 H 0.06567 0.06567 0.04636 127 H 0.07024 0.07024 0.05100 128 H 0.06863 0.06863 0.04931 129 H 0.24092 0.33455 0.41770 TOTAL MULLIKEN CHARGE = 0.0000 TOTAL CM1 CHARGE = 0.0000 TOTAL CM2 CHARGE = 0.0000 PROGRAM TERMINATED DUE TO ERRORS ---------------------------------------------------------- TOTAL TIME: 33.699961 SECONDS 0 DAYS 0 HOURS 0 MIN 33.70 SEC EE= -97720.74066584 EC= 88532.05581142 ET= -9188.68485442 HF= 420.33897404