1 2 MPP nodes nproc 3 leo 1 4 ga_uses_ma=false, calling ma_init with nominal heap. 5 GA-space will be limited to 8.0 MW (determined by -G option) 6 7 Primary working directories: /scratch/langner 8 Secondary working directories: /scratch/langner 9 10 CPU= 11 ia64 1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:15 12 00.000000:1500.000000:1500.000000:1500.000000:1500.000 MHz 13 14 MPP tuning parameters: Latency= 0 Microseconds, Broadcast speed= 0 MB/sec 15 default implementation of scratch files=df 16 17 ***,h2o 18 r=1.85,theta=104 !set geometry parameters 19 geometry={nosym, 20 O; !z-matrix geometry input 21 H1,O,r; 22 H2,O,r,H1,theta} 23 hf !closed-shell scf 24 MP3 !third-order Moeller-Plesset perturbation theory 25 26 Variables initialized (517), CPU time= 0.00 sec 27 Commands initialized (293), CPU time= 0.02 sec, 436 directives. 28 Default parameters read. Elapsed time= 0.08 sec 29 Checking input... 30 Passed 311 32 33 34 *** PROGRAM SYSTEM MOLPRO *** 35 Copyright, University College Cardiff Consultants Limited, 2004 36 37 Version 2006.1 linked 14 Jun 2007 10:29:35 38 39 40 ********************************************************************************************************************************** 41 LABEL * h2o 42 Linux-2.6.5-7.283-sn2/leo(ia64) 64 bit mpp version (ifort9.1/scs_i8) DATE: 24-Jun-07 TIME: 13:44:45 43 ********************************************************************************************************************************** 44 45 Installed patches: acml acml_mv arch_ia64_2 bccd_save bench_nocheck2 bench_verybig 46 blas0_cgemm bug1253 bug1292 bug1295 casvb_data citation 47 cleanup_files cpp_lmax cube cube_delta_oprd dma_nuclear dmp2fix2 48 find_print fix1184 fix1187-9 fix1191 fix1234 fix1237b 49 fix1239 fix1246 fix1249 fix1251 fix1255 fix1315 50 fix1326 fix1326a fix1327 fix1331 fix1348 fix1366 51 fix1369 fix1370 fix1371 fix1399 fix1408 fix766b 52 fujitsu_fflush ga_version get_occsym getoptlong grep_makerc h2_example 53 ia64tuning ibm_ldip ifort64 kallay_url2 latex2html lhf_hybrid 54 mac_g95 makerc_mkl mcfrozen2 mcscf_hessian mkl9 mpiexec 55 mpirunenv4 mppbench_nocheck mppx_fence mrcc_nofci nec_config optg_directives 56 ppc64_parse sapt_bugfix2 sapt_icpks subcitrdm_format sysinfoa testjob_report 57 tru64_1 tru64_parse2 uhf_conv xt3_gcc 58 ********************************************************************************************************************************** 59 SETTING R = 1.85000000 60 SETTING THETA = 104.00000000 61 62 Variable memory set to 200000000 words, buffer space 230000 words 63 64 65 66 Recomputing integrals since basis changed 67 68 69 Using spherical harmonics 70 71 Library entry O S cc-pVDZ selected for orbital group 1 72 Library entry O P cc-pVDZ selected for orbital group 1 73 Library entry O D cc-pVDZ selected for orbital group 1 74 Library entry H S cc-pVDZ selected for orbital group 2 75 Library entry H P cc-pVDZ selected for orbital group 2 76 771PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 78 79 Geometry written to block 1 of record 700 80 81 Orientation using atomic masses 82 Molecule type: Asymmetric top, Order of principal axis = 2 83 Rotational constants: 273.1674379 777.0700161 421.2525091 GHz 84 85 Point group C1 86 87 88 89 ATOMIC COORDINATES 90 91 NR ATOM CHARGE X Y Z 92 93 1 O 8.00 0.000000000 0.000000000 -0.127449274 94 2 H1 1.00 0.000000000 1.457819894 1.011524455 95 3 H2 1.00 0.000000000 -1.457819894 1.011524455 96 97 Bond lengths in Bohr (Angstrom) 98 99 1-2 1.850000000 1-3 1.850000000 100 (0.978977911) (0.978977911) 101 102 Bond angles 103 104 2-1-3 104.00000000 105 106 NUCLEAR CHARGE: 10 107 NUMBER OF PRIMITIVE AOS: 41 108 NUMBER OF SYMMETRY AOS: 40 109 NUMBER OF CONTRACTIONS: 24 ( 24A ) 110 NUMBER OF CORE ORBITALS: 1 ( 1A ) 111 NUMBER OF VALENCE ORBITALS: 6 ( 6A ) 112 113 114 NUCLEAR REPULSION ENERGY 8.99162654 115 116 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 117 118 Eigenvalues of metric 119 120 1 0.180E-01 0.474E-01 0.535E-01 0.100E+00 0.163E+00 0.176E+00 0.183E+00 0.224E+00 121 122 123 Contracted 2-electron integrals neglected if value below 1.0D-11 124 AO integral compression algorithm 1 Integral accuracy 1.0D-11 125 126 0.262 MB (compressed) written to integral file ( 77.4%) 127 128 Node minimum: 0.262 MB, node maximum: 0.262 MB 129 130 131 NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 45150. BUFFER LENGTH: 32768 132 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 45150 RECORD LENGTH: 524288 133 134 Memory used in sort: 0.60 MW 135 136 SORT1 READ 59680. AND WROTE 21643. INTEGRALS IN 1 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC 137 SORT2 READ 21643. AND WROTE 45150. INTEGRALS IN 1 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.03 SEC 138 139 Node minimum: 45150. Node maximum: 45150. integrals 140 141 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 142 143 144 ********************************************************************************************************************************** 145 DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 146 1 19 2.13 500 610 700 900 950 970 1000 1100 1400 1410 147 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 148 1200 1210 1080 1600 129 960 1650 1300 1700 149 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 150 151 PROGRAMS * TOTAL INT 152 CPU TIMES * 0.17 0.07 153 REAL TIME * 0.27 SEC 154 DISK USED * 6.80 MB 155 ********************************************************************************************************************************** 156 1571PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner 158 159 160 NUMBER OF ELECTRONS: 5+ 5- 161 CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) 162 MAX. NUMBER OF ITERATIONS: 60 163 INTERPOLATION TYPE: DIIS 164 INTERPOLATION STEPS: 2 (START) 1 (STEP) 165 LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) 166 167 168 169 Orbital guess generated from atomic densities. Occupancy: 5 170 171 Molecular orbital dump at record 2100.2 172 173 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 174 1 0.000D+00 0.000D+00 -75.98580216 77.592153 0.000000 0.000000 1.176792 0 175 2 0.000D+00 0.248D-01 -76.01571739 74.270418 0.000000 0.000000 0.760386 1 176 3 0.458D-01 0.133D-01 -76.02463512 75.627392 0.000000 0.000000 0.839309 2 177 4 0.154D-01 0.149D-02 -76.02486895 75.527730 0.000000 0.000000 0.825234 3 178 5 0.285D-02 0.417D-03 -76.02488924 75.540327 0.000000 0.000000 0.820979 4 179 6 0.934D-03 0.653D-04 -76.02488988 75.540225 0.000000 0.000000 0.820247 5 180 7 0.151D-03 0.923D-05 -76.02488990 75.540168 0.000000 0.000000 0.820120 6 181 8 0.258D-04 0.751D-06 -76.02488990 75.540155 0.000000 0.000000 0.820116 5 182 9 0.167D-05 0.103D-06 -76.02488990 75.540160 0.000000 0.000000 0.820116 0 183 184 Final occupancy: 5 185 186 !RHF STATE 1.1 ENERGY -76.024889896268 187 Nuclear energy 8.99162654 188 One-electron energy -122.78659651 189 Two-electron energy 37.77008007 190 Virial quotient -1.00152914 191 !RHF STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000 0.82011605 192 Dipole moment /Debye 0.00000000 0.00000000 2.08439055 193 194 195 ********************************************************************************************************************************** 196 DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 197 1 19 2.13 500 610 700 900 950 970 1000 1100 1400 1410 198 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 199 1200 1210 1080 1600 129 960 1650 1300 1700 200 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 201 202 2 3 0.28 700 1000 2100 203 GEOM BASIS RHF 204 205 PROGRAMS * TOTAL HF INT 206 CPU TIMES * 0.20 0.03 0.07 207 REAL TIME * 0.30 SEC 208 DISK USED * 6.93 MB 209 ********************************************************************************************************************************** 210 211 212 Reading current basis input from record 610.1 213 2141PROGRAM * MP3 (Closed-shell) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992, U. Schumann, 2001 215 216 217 Convergence thresholds: THRVAR = 1.00D-10 THRDEN = 1.00D-06 218 219 Number of core orbitals: 1 ( 1 ) 220 Number of closed-shell orbitals: 4 ( 4 ) 221 Number of external orbitals: 19 ( 19 ) 222 223 Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) 224 225 Number of N-1 electron functions: 4 226 Number of N-2 electron functions: 10 227 Number of singly external CSFs: 76 228 Number of doubly external CSFs: 2926 229 Total number of CSFs: 3003 230 231 Length of J-op integral file: 0.00 MB 232 Length of K-op integral file: 0.07 MB 233 234 Integral transformation finished. Total CPU: 0.01 sec, npass= 1 Memory used: 0.12 MW 235 236 Reference energy: -76.02488990 237 238 CORR.ENERGY TOTAL ENERGY ENERGY CHANGE 239 MP2: -0.20322920 -76.22811910 -0.20322920 240 241 SCS-MP2 correlation energy: -0.19969520 (PS= 1.200000 PT= 0.333333) 242 SCS-MP2 total energy: -76.22458510 243 MP3(D): -0.21003024 -76.23492014 -0.00680104 244 245 Norm of t1 vector: 0.00000000 S-energy: 0.00000000 T1 diagnostic: 0.00000000 246 Norm of t2 vector: 0.05125717 P-energy: -0.21003024 247 248 249 RESULTS 250 ======= 251 252 MP3 singlet pair energy 0.000000000000 253 MP3 triplet pair energy 0.000000000000 254 255 256 Reference energy -76.024889896268 257 Correlation energy -0.210030241788 258 259 !MP3 STATE 1.1 ENERGY -76.234920138056 260 261 Program statistics: 262 263 Available memory in ccsd: 199999852 264 Min. memory needed in ccsd: 17080 265 Max. memory used in ccsd: 18366 266 Max. memory used in cckext: 48556 ( 1 integral passes) 267 268 269 270 ********************************************************************************************************************************** 271 DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 272 1 20 2.33 500 610 700 900 950 970 1000 1100 1400 1410 273 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 274 1200 1210 1080 1600 129 960 1650 1300 1700 1380 275 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER JKOP 276 277 2 3 0.28 700 1000 2100 278 GEOM BASIS RHF 279 280 PROGRAMS * TOTAL MP3 HF INT 281 CPU TIMES * 0.25 0.04 0.03 0.07 282 REAL TIME * 0.35 SEC 283 DISK USED * 7.55 MB 284 ********************************************************************************************************************************** 285 286 MP3 HF-SCF 287 -76.23492014 -76.02488990 288 ********************************************************************************************************************************** 289 Variable memory released 290