Grand Master is running on host ubuntu rank # 1 is running on host ubuntu rank # 2 is running on host ubuntu rank # 3 is running on host ubuntu rank # 4 is running on host ubuntu rank # 5 is running on host ubuntu ****************************************************** * Firefly version 8.2.0, build number 10203 * * Compiled on Monday, 19-09-2016, 15:30:23 * *Code development and Intel/AMD specific optimization* * Copyright (c) 1994, 2016 by Alex A. Granovsky, * * Firefly Project, Moscow, Russia. * * Some parts of this program include code due to * * work of Jim Kress, Peter Burger, and Robert Ponec. * ****************************************************** * Firefly Project homepage: * * http://classic.chem.msu.su/gran/firefly/index.html * * e-mail: * * gran@classic.chem.msu.su * *This program is not a free software and is provided * *exclusively to its registered users under the terms * * of Firefly package license agreement * * Unauthorized use of Firefly is strongly prohibited * * This program may not be redistributed without * * the specific, written permission of its developers.* ****************************************************** ****************************************************** * PARTIALLY BASED ON US GAMESS VERSION 6 JUN 1999, * * US GAMESS VERSIONS 6 SEP 2001 AND 12 DEC 2003 * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * ****************************************************** Core i7 / Linux Firefly version running under Linux. Running on Intel CPU: Brand ID 0, Family 6, Model 44, Stepping 2 CPU Brand String : Intel(R) Xeon(R) CPU W3670 @ 3.20GHz CPU Features : x87 FPU, CMOV, MMX, SSE, SSE2, SSE3, SSSE3, SSE4.1, SSE4.2, HTT, MWAIT, EM64T Data cache size : L1 32 KB, L2 256 KB, L3 12288 KB max # of cores/package : 16 max # of threads/package : 32 max cache sharing level : 32 actual # of cores/package : 6 actual # of threads/package : 12 actual # of threads/core : 2 Operating System successfully passed SSE support test. PARALLEL VERSION (OpenMPI) RUNNING USING 6 PROCESSES (RANKS) WARNING! THIS VERSION OF FIREFLY IS PROBABLY OUTDATED! PLEASE CHECK FIREFLY HOMEPAGE FOR INFORMATION ON UPDATES! EXECUTION OF FIREFLY BEGUN 19:58:49 29-AUG-2021 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $BASIS GBASIS=TZV NDFUNC=1 NPFUNC=1 $END INPUT CARD> $CONTRL SCFTYP=ROHF RUNTYP=HESSIAN DFTTYP=b3lyp MAXIT=200 MULT=2 ICHARG=1 $END INPUT CARD> $FORCE VIBSIZ=0.10000 VIBANL=.TRUE. $END INPUT CARD> $SMP call64=.t. $END INPUT CARD> $P2P P2P=.T. DLB=.T. $END INPUT CARD> $SCF DIRSCF=.t. $END INPUT CARD> $DATA INPUT CARD>Title INPUT CARD>C1 INPUT CARD>C 6.0 -4.1596915612 1.9953756901 0.0000000000 INPUT CARD>O 8.0 -2.9628706804 1.6359496543 0.0000000000 INPUT CARD>O 8.0 -4.5082814005 3.2143514570 0.0000000000 INPUT CARD>H 1.0 -4.8617496335 1.1375613581 0.0000000000 INPUT CARD>H 1.0 -5.4743367245 3.3678118405 0.0000000000 INPUT CARD> $END 20000000 WORDS OF MEMORY AVAILABLE This job is executing on 1 unique host(s) Minimum number of processes per host is: 6 Maximum number of processes per host is: 6 On master's host, detected 12 CPU core(s) in aggregate Warning: HTT is enabled, bitmask of physically unique cores is 0x00000FC0 SMT aware parts of program will use 2 threads. Creating thread pool to serve up to 128 threads. Activating Call64 option. Using 64-bit DGEMM by default. Loading P2P interface library... loaded successfully (version 2.4). Initializing global P2P interface... topology done. BASIS OPTIONS ------------- GBASIS=TZV IGAUSS= 0 POLAR=HONDO7 NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 1 DIFFS= F RUN TITLE --------- Title THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 -7.8606778170 3.7707135717 0.0000000000 O 8.0 -5.5990141311 3.0914968017 0.0000000000 O 8.0 -8.5194171434 6.0742439247 0.0000000000 H 1.0 -9.1873752979 2.1496794177 0.0000000000 H 1.0 -10.3449971278 6.3642420206 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C O O H 1 C 0.0000000 1.2496269 * 1.2678394 * 1.1084814 * 2 O 1.2496269 * 0.0000000 2.2089922 * 1.9631944 * 3 O 1.2678394 * 2.2089922 * 0.0000000 2.1066554 * 4 H 1.1084814 * 1.9631944 * 2.1066554 * 0.0000000 5 H 1.9004928 * 3.0507062 0.9781682 * 2.3128511 * H 1 C 1.9004928 * 2 O 3.0507062 3 O 0.9781682 * 4 H 2.3128511 * 5 H 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS C 1 S 1 9471.000000 0.530969 ( 0.000776) 1 S 2 1398.000000 1.013191 ( 0.006218) 1 S 3 307.500000 1.757155 ( 0.033575) 1 S 4 84.540000 2.668159 ( 0.134278) 1 S 5 26.910000 3.314939 ( 0.393668) 1 S 6 9.409000 2.083539 ( 0.544169) 2 S 7 9.409000 0.949841 ( 0.248075) 2 S 8 3.500000 1.427698 ( 0.782844) 3 S 9 1.068000 0.748753 ( 1.000000) 4 S 10 0.400200 0.358606 ( 1.000000) 5 S 11 0.135100 0.158819 ( 1.000000) 6 P 12 25.370000 1.322498 ( 0.016295) 6 P 13 5.776000 1.303140 ( 0.102098) 6 P 14 1.787000 1.001995 ( 0.340228) 6 P 15 0.657700 0.564191 ( 0.668269) 7 P 16 0.248000 0.249462 ( 1.000000) 8 P 17 0.091060 0.071302 ( 1.000000) 9 D 18 0.720000 0.926278 ( 1.000000) O 10 S 19 18050.000000 0.840163 ( 0.000757) 10 S 20 2660.000000 1.601303 ( 0.006066) 10 S 21 585.700000 2.781646 ( 0.032782) 10 S 22 160.900000 4.269726 ( 0.132609) 10 S 23 51.160000 5.410311 ( 0.396839) 10 S 24 17.900000 3.365171 ( 0.542572) 11 S 25 17.900000 1.628030 ( 0.262490) 11 S 26 6.639000 2.269241 ( 0.769828) 12 S 27 2.077000 1.233069 ( 1.000000) 13 S 28 0.773600 0.587892 ( 1.000000) 14 S 29 0.255800 0.256351 ( 1.000000) 15 P 30 49.830000 3.086979 ( 0.016358) 15 P 31 11.490000 3.209947 ( 0.106453) 15 P 32 3.609000 2.476707 ( 0.349302) 15 P 33 1.321000 1.326645 ( 0.657183) 16 P 34 0.482100 0.572613 ( 1.000000) 17 P 35 0.165100 0.150011 ( 1.000000) 18 D 36 1.280000 2.535286 ( 1.000000) O 19 S 37 18050.000000 0.840163 ( 0.000757) 19 S 38 2660.000000 1.601303 ( 0.006066) 19 S 39 585.700000 2.781646 ( 0.032782) 19 S 40 160.900000 4.269726 ( 0.132609) 19 S 41 51.160000 5.410311 ( 0.396839) 19 S 42 17.900000 3.365171 ( 0.542572) 20 S 43 17.900000 1.628030 ( 0.262490) 20 S 44 6.639000 2.269241 ( 0.769828) 21 S 45 2.077000 1.233069 ( 1.000000) 22 S 46 0.773600 0.587892 ( 1.000000) 23 S 47 0.255800 0.256351 ( 1.000000) 24 P 48 49.830000 3.086979 ( 0.016358) 24 P 49 11.490000 3.209947 ( 0.106453) 24 P 50 3.609000 2.476707 ( 0.349302) 24 P 51 1.321000 1.326645 ( 0.657183) 25 P 52 0.482100 0.572613 ( 1.000000) 26 P 53 0.165100 0.150011 ( 1.000000) 27 D 54 1.280000 2.535286 ( 1.000000) H 28 S 55 33.640000 0.252601 ( 0.025374) 28 S 56 5.058000 0.455952 ( 0.189684) 28 S 57 1.147000 0.673739 ( 0.852933) 29 S 58 0.321100 0.304012 ( 1.000000) 30 S 59 0.101300 0.127973 ( 1.000000) 31 P 60 1.000000 1.425411 ( 1.000000) H 32 S 61 33.640000 0.252601 ( 0.025374) 32 S 62 5.058000 0.455952 ( 0.189684) 32 S 63 1.147000 0.673739 ( 0.852933) 33 S 64 0.321100 0.304012 ( 1.000000) 34 S 65 0.101300 0.127973 ( 1.000000) 35 P 66 1.000000 1.425411 ( 1.000000) TOTAL NUMBER OF SHELLS = 35 TOTAL NUMBER OF BASIS FUNCTIONS = 72 NUMBER OF ELECTRONS = 23 CHARGE OF MOLECULE = 1 STATE MULTIPLICITY = 2 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 12 NUMBER OF OCCUPIED ORBITALS (BETA ) = 11 TOTAL NUMBER OF ATOMS = 5 THE NUCLEAR REPULSION ENERGY IS 70.3378475786 $CONTRL OPTIONS --------------- SCFTYP=ROHF RUNTYP=HESSIAN EXETYP=RUN MPLEVL= 0 LOCAL =NONE UNITS =ANGS MULT = 2 ICHARG= 1 MAXIT = 200 NPRINT= 7 IREST = 0 COORD =UNIQUE ECP =NONE NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 NZVAR = 0 NOSYM = 0 INTTYP=POPLE GEOM =INPUT PLTORB= F MOLPLT= F RPAC = F AIMPAC= 0 FRIEND= CITYP =NONE DFTTYP=B3LYP $SYSTEM OPTIONS --------------- KDIAG = 0 MEMORY= 20000000 TIMLIM= 172800.0 SEC. COREFL= F PTIME = F XDR = F BALTYP=NXTVAL CBASE = EC8D1000 FBASE = 100010C0 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =ORIGIN WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 ---------------- ------------------------------------ DFT CODE OPTIONS PROGRAM WRITTEN BY ALEX A. GRANOVSKY ---------------- ------------------------------------ NRAD = 63 LMAX = 29 ( 302 POINTS PER SHELL) ANGPRN = T RADPRN = T KAP = 5.000 LMIN = 7 ( 26 POINTS PER SHELL) CUTOFF = 1.0E-10 CUTAO = 1.0E-10 CUTWGT = 1.0E-20 CUTORB = 1.0E-15 CUTGG1 = 1.0E-13 CUTGG2 = 1.0E-13 CUTGG3 = 1.0E-13 CUTGG4 = 1.0E-30 B3LYP = NWCHEM O3LYP = DEFAULT HFX = 2.0000000000000000000E-01 CPT2 = 0.0000000000000000000E+00 SCS(S) = 1.0000000000000000000E+00 SCS(T) = 1.0000000000000000000E+00 EXTRAPOLATION IN EFFECT DAMPING IN EFFECT LEVEL SHIFTING IN EFFECT DIIS IN EFFECT ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ATTENTION! AO INTEGRALS WILL BE PACKED. THRESHOLD FOR PACKING PKTHR = 0.10000000D-01 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTTRF = 1.0E-09 MPTRAN = 0 DIRTRF = T AOINTS =DUP IREST = 0 ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 72 ..... DONE SETTING UP THE RUN ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.10 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.11 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 87.04%, TOTAL = 174.08% --------------------------------- HESSIAN MATRIX CONTROL PARAMETERS --------------------------------- METHOD=NUMERIC NVIB = 1 VIBSIZ= 0.10000 RDHESS= F PURIFY= F PRTIFC= F VIBANL= T DECOMP= F PROJCT= F SCLFAC= 1.00000 PRTSCN= F NPRT = 0 PULCOR= F NPUN = 0 REDOVB= T THERMOCHEMISTRY WILL BE PRINTED FOR 1 TEMPERATURES: 298.15000 ATOM 0 ------------------- COORD 0 NUCLEAR COORDINATES ------------------- VIB 0 ATOM X Y Z 1 C -7.860678 3.770714 0.000000 2 O -5.599014 3.091497 0.000000 3 O -8.519417 6.074244 0.000000 4 H -9.187375 2.149679 0.000000 5 H -10.344997 6.364242 0.000000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 171.48% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F SYMDEN= F TOLZ = 0.0E+00 TOLE = 0.0E+00 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 37198 WORDS. LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 4.63623305E+00 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S). 12 ORBITALS ARE OCCUPIED ( 3 CORE ORBITALS). 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S). 11 ORBITALS ARE OCCUPIED ( 3 CORE ORBITALS). 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A ...... END OF INITIAL ORBITAL SELECTION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 161.08%, TOTAL = 170.48% -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. SCHWARZ INEQUALITY OVERHEAD: 2608 INTEGRALS, CPU TIME= 0.00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 168.16% --------------------------- RO-B3LYP SCF CALCULATION --------------------------- NUCLEAR ENERGY = 70.3378475786 MAXIT =200 NPUNCH= 2 MULT= 2 EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=T SOSCF=F DENSITY CONV= 2.00E-05 ROHF CANONICALIZATION PARAMETERS C-C O-O V-V ALPHA -0.5000 0.5000 1.5000 BETA 1.5000 0.5000 -0.5000 MEMORY REQUIRED FOR UDFT/RODFT STEP= 470589 WORDS. XC FUNCTIONAL: SLATER + BECKE 88 + HF EXCHANGE, LYP 88 + VWN 1 RPA CORRELATION DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T SCHWARZ INEQUALITY OVERHEAD: 2608 INTEGRALS, CPU TIME= 0.00 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 -188.544850076 -188.544850076 0.908033986 1.295043427 3987809 38810 2 1 -188.592879907 -0.048029830 0.525116513 0.461776201 4008192 39162 3 2 -188.485003017 0.107876889 0.424118064 0.480791285 3989541 40874 4 3 -189.336494306 -0.851491288 0.081438355 0.117342881 3965299 42894 5 4 -189.408319030 -0.071824725 0.036381336 0.060447036 3932516 45568 6 5 -189.418509146 -0.010190115 0.020294118 0.027035717 3884038 49630 7 6 -189.421373774 -0.002864628 0.004201330 0.006815064 3854827 51796 8 7 -189.421513528 -0.000139754 0.000535770 0.000720346 3796195 57384 9 8 -189.421516470 -0.000002942 0.000171000 0.000202281 3724621 63948 10 9 -189.421516611 -0.000000141 0.000049011 0.000044849 3613480 73523 11 10 -189.421516624 -0.000000013 0.000009601 0.000015878 3504645 81161 12 11 -189.421516625 0.000000000 0.000001984 0.000002941 3248320 96063 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 1.48 SECONDS ( 0.12 SEC/ITER) OF THE ABOVE TIME, DFT PART = 0.90 SECONDS ( 0.08 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.14, LAST ITERATION= 0.10 TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -189.4215166246 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -18.5726097763 INTEGRATED TOTAL ELECTRON NUMBER IS 22.9999942000 -------------------- SPIN SZ = 0.500 S-SQUARED = 0.750 -------------------- ------------ EIGENVECTORS ------------ 1 2 3 4 5 -19.5346 -19.5168 -10.6599 -1.4523 -1.3496 A A A A A 1 C 1 S -0.000039 0.000022 -0.575637 0.070903 -0.034728 2 C 1 S 0.000106 -0.000080 -0.447067 0.108960 -0.053744 3 C 1 S 0.000640 -0.000560 -0.040875 -0.098029 0.043663 4 C 1 S -0.001836 0.001502 -0.049884 -0.143074 0.086555 5 C 1 S 0.000771 -0.001279 0.005291 -0.060499 0.033534 6 C 1 X -0.000170 -0.000034 -0.000741 -0.020739 0.173161 7 C 1 Y 0.000037 0.000185 -0.000815 -0.097883 -0.115984 8 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 1 X -0.000444 -0.000329 0.000164 0.001396 0.047967 10 C 1 Y 0.000162 0.000234 0.000373 -0.023567 -0.030366 11 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 1 X -0.000022 0.000612 -0.000754 0.009063 -0.002077 13 C 1 Y -0.000264 0.000161 -0.000890 0.005118 -0.002670 14 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 1 XX -0.000001 -0.000356 0.016862 -0.029686 0.036844 16 C 1 YY 0.000449 0.000064 0.016957 -0.041742 -0.007724 17 C 1 ZZ 0.000465 -0.000358 0.017129 -0.009748 0.003376 18 C 1 XY 0.000179 -0.000259 0.000310 0.014065 -0.004861 19 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 2 S -0.549082 0.000110 0.000081 0.045116 -0.103108 22 O 2 S -0.473653 0.000104 0.000132 0.074868 -0.172010 23 O 2 S -0.044320 0.000026 -0.000688 -0.007045 0.012995 24 O 2 S -0.034805 -0.000042 0.001210 -0.242386 0.572763 25 O 2 S 0.001065 0.000131 0.000196 -0.093561 0.214637 26 O 2 X 0.001592 -0.000021 0.000400 0.065708 -0.130243 27 O 2 Y -0.000532 -0.000002 -0.000119 -0.028475 0.036719 28 O 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 29 O 2 X -0.001343 0.000056 0.000016 0.041364 -0.078447 30 O 2 Y 0.000415 0.000076 -0.000119 -0.019311 0.021584 31 O 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 32 O 2 X 0.000588 -0.000250 -0.000216 0.002839 -0.004012 33 O 2 Y -0.000145 -0.000024 0.000257 -0.001377 0.002501 34 O 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 35 O 2 XX 0.012889 -0.000004 -0.000578 0.004328 -0.013824 36 O 2 YY 0.012823 0.000047 -0.000290 0.012108 -0.032615 37 O 2 ZZ 0.012786 0.000032 -0.000269 0.015468 -0.035794 38 O 2 XY -0.000016 -0.000047 0.000135 0.006210 -0.005196 39 O 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 40 O 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 41 O 3 S 0.000112 0.548997 0.000069 0.102263 0.059464 42 O 3 S 0.000107 0.473258 0.000112 0.169642 0.099301 43 O 3 S -0.000640 0.045712 -0.000635 -0.017135 -0.012194 44 O 3 S 0.001387 0.033059 0.001149 -0.544508 -0.317604 45 O 3 S -0.000278 -0.000377 0.000051 -0.219669 -0.142443 46 O 3 X -0.000018 -0.000867 -0.000088 0.016970 0.045086 47 O 3 Y 0.000025 -0.001446 0.000376 0.097307 0.031854 48 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 49 O 3 X -0.000037 0.000864 -0.000024 0.013496 0.033872 50 O 3 Y -0.000056 0.001237 0.000006 0.064486 0.021765 51 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 O 3 X 0.000203 -0.000493 0.000169 -0.002186 0.001393 53 O 3 Y 0.000091 -0.000655 -0.000029 0.001334 0.001587 54 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 55 O 3 XX -0.000360 -0.012432 -0.000307 0.023339 0.011851 56 O 3 YY -0.000348 -0.012366 -0.000566 0.013781 0.010526 57 O 3 ZZ -0.000362 -0.012275 -0.000251 0.033019 0.017982 58 O 3 XY 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13.731391 -1.895288 -11.139285 -7.687293 -9.375175 24 O 2 S -28.194245 3.843187 22.493738 15.699621 18.996999 25 O 2 S 5.561968 -0.694736 -3.641910 -0.997951 -1.774570 26 O 2 X 0.218305 0.010615 0.089949 0.107333 0.293619 27 O 2 Y -0.203973 0.104118 -0.095429 0.033088 -0.089928 28 O 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 29 O 2 X -0.598719 0.010772 0.023297 -1.102324 -1.169204 30 O 2 Y 0.539150 -0.262135 0.215146 0.190256 0.321325 31 O 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 32 O 2 X -0.754968 0.204608 0.460585 0.129237 0.371300 33 O 2 Y 0.208289 0.393807 -0.163765 0.138040 -0.082497 34 O 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 35 O 2 XX 7.041980 -0.923807 -5.738116 -3.089176 -4.090565 36 O 2 YY 6.777569 -1.001664 -5.120745 -4.105584 -4.724117 37 O 2 ZZ 6.393946 -0.844096 -5.420245 -4.033404 -4.847080 38 O 2 XY -0.641776 0.185622 -0.271368 -0.393291 -0.140425 39 O 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 40 O 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 41 O 3 S -0.000293 -0.049292 0.001785 -0.020322 0.023912 42 O 3 S -0.111708 -0.616045 -0.167274 -0.402880 0.325236 43 O 3 S 3.384273 15.403994 5.024626 10.413239 -8.051710 44 O 3 S -7.107390 -31.579123 -10.336214 -21.211989 16.348585 45 O 3 S 1.785451 7.011814 0.660913 2.362633 -1.998908 46 O 3 X -0.217469 0.035777 -0.216820 0.126841 -0.111197 47 O 3 Y 0.170580 0.196686 -0.072772 -0.143026 0.268154 48 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 49 O 3 X 0.509621 -0.395667 0.860394 -0.520863 0.528270 50 O 3 Y -0.330223 -0.719295 0.431041 0.950214 -1.042813 51 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 O 3 X -0.244438 0.051634 -0.352544 0.309235 0.026970 53 O 3 Y -0.033412 -0.918566 -0.052246 -0.462953 0.434075 54 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 55 O 3 XX 1.684302 7.771948 2.455056 5.298759 -4.224412 56 O 3 YY 1.694683 8.021278 2.197817 4.600123 -3.465227 57 O 3 ZZ 1.661302 6.914671 2.770947 5.314565 -4.083798 58 O 3 XY -0.291069 -0.315753 -0.439540 0.577390 -0.076329 59 O 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 60 O 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 61 H 4 S 0.201491 -0.030750 0.320166 -0.114980 -0.129380 62 H 4 S -0.191389 0.205896 0.448509 -0.141249 0.249402 63 H 4 S 0.240155 -0.455569 0.006669 -0.197675 -0.616049 64 H 4 X -0.024761 0.032091 0.406232 -0.165429 0.112368 65 H 4 Y 0.097928 0.066100 0.473831 -0.149741 -0.005567 66 H 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 67 H 5 S 0.220328 0.131130 0.198050 0.032080 0.011753 68 H 5 S -0.342103 -1.205926 0.341328 -0.188683 0.417515 69 H 5 S -0.229337 0.404678 -0.066056 0.394667 -0.113112 70 H 5 X -0.009528 -0.404629 0.371488 0.026871 0.206181 71 H 5 Y -0.023999 0.117938 -0.332453 0.167523 0.017409 72 H 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 66 67 68 69 70 4.1488 4.2951 6.9223 6.9478 24.7629 A A A A A 1 C 1 S -0.077749 0.117490 0.014614 -0.005688 -1.837357 2 C 1 S -0.367600 0.551560 -0.016576 0.016673 3.110937 3 C 1 S -3.329945 3.341531 -0.456092 0.138653 1.400837 4 C 1 S 9.062483 -9.744487 1.276617 -0.439648 -7.916683 5 C 1 S -1.428708 0.393147 -1.345208 0.624779 0.863548 6 C 1 X -0.072815 0.223178 0.112608 0.049219 0.004755 7 C 1 Y -0.197925 0.138082 0.015763 -0.124522 0.003032 8 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 1 X -0.183276 0.246147 -0.112599 -0.141912 -0.011151 10 C 1 Y -0.487456 -0.053078 -0.066607 0.210712 0.009872 11 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 1 X 0.301448 -0.229291 -0.332183 -0.123906 -0.111955 13 C 1 Y 0.279003 -0.380175 -0.007235 0.452545 -0.139074 14 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 1 XX -2.690623 3.695868 -0.217713 0.028387 2.494176 16 C 1 YY -2.962218 3.683395 -0.139713 0.114215 2.508602 17 C 1 ZZ -2.551773 2.816461 -0.291455 0.110538 2.437191 18 C 1 XY 0.342667 -0.334315 0.042604 -0.016625 -0.012709 19 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 2 S -0.001427 -0.011489 0.207772 0.066765 0.011363 22 O 2 S 0.046643 -0.245342 0.308771 0.125720 -0.009612 23 O 2 S -1.273418 5.929124 15.229796 4.037328 0.183993 24 O 2 S 2.546010 -11.883290 -34.921618 -9.444124 -0.392184 25 O 2 S -0.158437 1.073508 3.469683 0.880543 0.083004 26 O 2 X -0.031480 -0.075332 -0.057008 -0.009692 0.042357 27 O 2 Y 0.020730 0.043635 0.022873 -0.024087 -0.010532 28 O 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 29 O 2 X -0.242428 0.933470 0.212427 -0.025960 0.024826 30 O 2 Y 0.043560 -0.301803 -0.083650 0.103414 -0.014774 31 O 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 32 O 2 X 0.078494 -0.346576 -0.402896 -0.104701 -0.050797 33 O 2 Y -0.002690 0.228728 0.159525 -0.128542 0.049421 34 O 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 35 O 2 XX -0.358262 2.268368 9.474279 2.639511 0.057013 36 O 2 YY -0.726246 3.002199 9.515822 2.652301 0.110127 37 O 2 ZZ -0.712629 3.162245 9.553737 2.613980 0.117150 38 O 2 XY -0.023663 0.216436 0.029514 -0.039056 0.016129 39 O 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 40 O 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 41 O 3 S 0.000269 -0.007147 0.066847 -0.208890 0.008807 42 O 3 S -0.162389 -0.387046 0.080426 -0.338072 -0.010418 43 O 3 S 4.833681 10.397352 5.519739 -14.466069 0.236419 44 O 3 S -9.974746 -21.118519 -12.533954 33.382361 -0.490062 45 O 3 S 0.995296 2.159775 1.432572 -3.475111 0.074972 46 O 3 X -0.160239 -0.039519 0.022414 -0.009063 -0.009889 47 O 3 Y 0.066788 -0.022484 -0.015256 0.040745 0.040061 48 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 49 O 3 X 1.563531 0.597961 -0.140384 0.104142 0.006110 50 O 3 Y -0.781106 0.604332 0.123278 -0.120260 0.027815 51 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 O 3 X -0.398423 -0.109596 0.034300 -0.029951 0.035879 53 O 3 Y 0.065124 -0.339365 -0.144580 0.392017 -0.026554 54 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 55 O 3 XX 1.236657 4.613835 3.375047 -9.189516 0.120326 56 O 3 YY 3.220839 4.809198 3.328511 -9.115585 0.073134 57 O 3 ZZ 2.669790 5.612412 3.393027 -9.137158 0.144260 58 O 3 XY 0.121540 0.320853 0.062916 0.000199 0.020547 59 O 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 60 O 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 61 H 4 S 0.016172 -0.070087 -0.037746 0.001587 -0.040691 62 H 4 S -0.358095 -0.138628 -0.077700 0.008841 0.066696 63 H 4 S 0.632635 -0.359541 0.035047 0.110915 -0.301390 64 H 4 X 0.002449 -0.272577 -0.090588 0.000455 -0.036845 65 H 4 Y -0.069074 -0.234320 -0.065884 0.037467 -0.040957 66 H 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 67 H 5 S 0.720063 0.420928 0.028802 -0.071271 -0.000121 68 H 5 S 0.744708 0.383177 -0.155551 0.275047 0.026020 69 H 5 S -0.317538 -0.196750 -0.063572 -0.098117 -0.018964 70 H 5 X 1.161690 0.729299 -0.041194 0.088066 0.022078 71 H 5 Y -0.134410 -0.174652 0.018938 -0.021504 -0.015389 72 H 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 71 72 45.4657 45.6102 A A 1 C 1 S 0.016704 -0.007651 2 C 1 S -0.032440 0.012909 3 C 1 S -0.023357 0.004688 4 C 1 S 0.084666 -0.007289 5 C 1 S -0.193019 0.172753 6 C 1 X 0.029026 0.008719 7 C 1 Y -0.001032 -0.027418 8 C 1 Z 0.000000 0.000000 9 C 1 X 0.025947 0.017872 10 C 1 Y -0.016865 0.012498 11 C 1 Z 0.000000 0.000000 12 C 1 X -0.048901 -0.050351 13 C 1 Y 0.035226 0.088342 14 C 1 Z 0.000000 0.000000 15 C 1 XX 0.054588 0.027535 16 C 1 YY -0.027653 -0.076254 17 C 1 ZZ -0.033080 0.008779 18 C 1 XY -0.046733 0.030885 19 C 1 XZ 0.000000 0.000000 20 C 1 YZ 0.000000 0.000000 21 O 2 S 1.786570 0.317912 22 O 2 S -2.792372 -0.497212 23 O 2 S 0.228073 -0.041591 24 O 2 S 2.991853 0.708352 25 O 2 S 0.199603 0.004598 26 O 2 X -0.002570 0.004935 27 O 2 Y -0.000442 -0.002605 28 O 2 Z 0.000000 0.000000 29 O 2 X 0.074179 0.000282 30 O 2 Y -0.015733 -0.006586 31 O 2 Z 0.000000 0.000000 32 O 2 X -0.078157 0.003997 33 O 2 Y 0.018133 -0.024693 34 O 2 Z 0.000000 0.000000 35 O 2 XX -1.227336 -0.258657 36 O 2 YY -1.193647 -0.263900 37 O 2 ZZ -1.191532 -0.264995 38 O 2 XY 0.009509 0.011674 39 O 2 XZ 0.000000 0.000000 40 O 2 YZ 0.000000 0.000000 41 O 3 S 0.318088 -1.788957 42 O 3 S -0.498626 2.804889 43 O 3 S 0.186781 -0.488510 44 O 3 S 0.221520 -2.454049 45 O 3 S 0.095513 -0.291017 46 O 3 X -0.001095 0.001964 47 O 3 Y -0.003882 0.000683 48 O 3 Z 0.000000 0.000000 49 O 3 X 0.024555 -0.050295 50 O 3 Y 0.010385 -0.051114 51 O 3 Z 0.000000 0.000000 52 O 3 X -0.021693 0.008281 53 O 3 Y -0.017940 0.093675 54 O 3 Z 0.000000 0.000000 55 O 3 XX -0.137802 1.105215 56 O 3 YY -0.139683 1.088480 57 O 3 ZZ -0.127178 1.059428 58 O 3 XY -0.005841 -0.018349 59 O 3 XZ 0.000000 0.000000 60 O 3 YZ 0.000000 0.000000 61 H 4 S 0.011968 -0.002207 62 H 4 S 0.008479 -0.002864 63 H 4 S 0.031935 0.004234 64 H 4 X 0.003856 0.012172 65 H 4 Y 0.003538 -0.007611 66 H 4 Z 0.000000 0.000000 67 H 5 S 0.011506 -0.032228 68 H 5 S -0.012193 0.002436 69 H 5 S -0.025702 -0.032546 70 H 5 X 0.013734 -0.074460 71 H 5 Y -0.004768 0.010704 72 H 5 Z 0.000000 0.000000 WARNING! THIS VERSION OF FIREFLY IS PROBABLY OUTDATED! PLEASE CHECK FIREFLY HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF RODFT CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 1.54 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 1.44 , TOTAL = 1.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 106.79%, TOTAL = 111.90% ----------------------------------- properties for the RO-B3LYP density ----------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -390.5130036230 TWO ELECTRON ENERGY = 130.7536394199 NUCLEAR REPULSION ENERGY = 70.3378475786 ------------------ TOTAL ENERGY = -189.4215166246 ELECTRON-ELECTRON POTENTIAL ENERGY = 130.7536394199 NUCLEUS-ELECTRON POTENTIAL ENERGY = -579.0977176371 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 70.3378475786 ------------------ TOTAL POTENTIAL ENERGY = -378.0062306386 TOTAL KINETIC ENERGY = 188.5847140141 VIRIAL RATIO (V/T) = 2.0044372770 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000122 0.000034 1.999750 0.489049 0.421841 2 1.999866 0.000009 -0.000090 0.270447 1.170951 3 -0.000003 1.999861 -0.000018 1.165485 0.359082 4 0.000015 0.000021 0.000350 -0.000035 0.003746 5 0.000000 0.000076 0.000009 0.075054 0.044380 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.437859 0.982163 0.362205 0.692653 0.238473 2 0.203461 0.175734 1.289265 0.545975 0.251095 3 1.024153 0.375276 0.336171 0.756183 1.206019 4 0.030275 0.401415 0.009249 0.001379 0.207984 5 0.304253 0.065412 0.003110 0.003810 0.096429 11 12 2.000000 1.000000 1 0.046096 0.050642 2 1.058579 0.861100 3 0.889473 0.026337 4 0.000026 0.059482 5 0.005826 0.002438 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 C 0.050642 0.059883 2 O 0.861100 0.846025 3 O 0.026337 0.033227 4 H 0.059482 0.057661 5 H 0.002438 0.003203 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.11404 1.06425 2 C 1 S 0.80972 0.78957 3 C 1 S 0.17322 0.26475 4 C 1 S 0.70123 0.27226 5 C 1 S 0.24665 0.20622 6 C 1 X 0.58683 0.50432 7 C 1 Y 0.58951 0.49724 8 C 1 Z 0.35603 0.30812 9 C 1 X 0.26632 0.33140 10 C 1 Y 0.27318 0.34308 11 C 1 Z 0.30300 0.29639 12 C 1 X 0.03560 0.11197 13 C 1 Y 0.01866 0.10102 14 C 1 Z 0.03295 0.08898 15 C 1 XX 0.06491 0.19736 16 C 1 YY 0.06846 0.20531 17 C 1 ZZ -0.00204 0.09430 18 C 1 XY 0.03583 0.07100 19 C 1 XZ 0.02427 0.03854 20 C 1 YZ 0.02250 0.03694 21 O 2 S 1.06690 1.04513 22 O 2 S 0.85705 0.81698 23 O 2 S 0.06981 0.33718 24 O 2 S 1.40748 0.42580 25 O 2 S 0.64860 0.40153 26 O 2 X 0.68865 0.61657 27 O 2 Y 0.55631 0.51817 28 O 2 Z 0.76486 0.70892 29 O 2 X 0.46682 0.54971 30 O 2 Y 0.42244 0.43320 31 O 2 Z 0.62280 0.62673 32 O 2 X 0.08903 0.20131 33 O 2 Y 0.10870 0.14449 34 O 2 Z 0.21201 0.25087 35 O 2 XX -0.04554 0.21440 36 O 2 YY -0.05710 0.21192 37 O 2 ZZ -0.06189 0.20842 38 O 2 XY 0.00460 0.00646 39 O 2 XZ 0.00445 0.00461 40 O 2 YZ 0.00043 0.00045 41 O 3 S 1.06447 1.04079 42 O 3 S 0.85968 0.81651 43 O 3 S 0.07607 0.31942 44 O 3 S 1.29350 0.38699 45 O 3 S 0.59566 0.35158 46 O 3 X 0.70603 0.62921 47 O 3 Y 0.68663 0.61417 48 O 3 Z 0.75365 0.69859 49 O 3 X 0.56762 0.57321 50 O 3 Y 0.51539 0.57483 51 O 3 Z 0.63752 0.63799 52 O 3 X 0.13069 0.22534 53 O 3 Y 0.12744 0.22367 54 O 3 Z 0.25060 0.27390 55 O 3 XX -0.03933 0.19664 56 O 3 YY -0.03898 0.19853 57 O 3 ZZ -0.05487 0.18558 58 O 3 XY 0.00235 0.00382 59 O 3 XZ 0.00017 0.00019 60 O 3 YZ 0.00372 0.00392 61 H 4 S 0.25787 0.24849 62 H 4 S 0.40372 0.36244 63 H 4 S 0.03608 0.14448 64 H 4 X 0.00605 0.01486 65 H 4 Y 0.00878 0.02154 66 H 4 Z 0.00141 0.00347 67 H 5 S 0.24828 0.24306 68 H 5 S 0.30029 0.28013 69 H 5 S 0.01025 0.08309 70 H 5 X 0.02306 0.05800 71 H 5 Y 0.00928 0.01831 72 H 5 Z 0.00964 0.02139 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.5409914 2 0.4123895 7.4934693 3 0.4336200 -0.0571253 7.4894869 4 0.3518795 -0.0246240 -0.0268381 0.4171437 5 -0.0179945 0.0022826 0.2988756 -0.0036553 0.3212885 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.720886 0.279114 5.823012 0.176988 2 O 7.826392 0.173608 7.722848 0.277152 3 O 8.138019 -0.138019 7.954882 0.045118 4 H 0.713906 0.286094 0.795285 0.204715 5 H 0.600797 0.399203 0.703973 0.296027 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.250 1.605 1 3 1.268 1.495 1 4 1.108 0.830 2 3 2.209 0.093 2 4 1.963 0.055 3 5 0.978 0.815 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.956 3.953 0.003 2 O 2.505 1.763 0.741 3 O 2.417 2.416 0.001 4 H 0.903 0.900 0.004 5 H 0.850 0.850 0.000 ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- 1 C 6.0 0.0122422 2 O 8.0 0.0004625 3 O 8.0 0.0319214 4 H 1.0 0.0315188 5 H 1.0 0.0006387 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 1.00 (A.U.) DX DY DZ /D/ (DEBYE) -22.722044 10.177735 0.000000 24.897341 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 436.68%, TOTAL = 112.84% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 112.82% BEGINNING ONE ELECTRON GRADIENT... TIME TO DO DFT GRADIENT INTEGRALS= 0.14 TIME TO DO ORDINARY GRADIENT INTEGRALS= 0.00 ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 104.90%, TOTAL = 112.20% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 105619 WORDS. USING 1081139 WORDS OF MEMORY. SCHWARZ SCREENING SKIPPED 32373 BLOCKS, COMPUTED 158390 BLOCKS ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 108.04%, TOTAL = 111.87% THE VIB 0 GRADIENT RMS = 1.08969878E-05 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -189.4215166246 7.994305341E-07-9.407565791E-06 0.000000000E+00-5.811758749E-06 4.688135736E-07 0.000000000E+00-2.675798362E-05 9.834079487E-06 0.000000000E+00 4.838179054E-06 6.487034767E-06 0.000000000E+00 2.693213278E-05-7.382362037E-06 0.000000000E+00 -2.272204427E+01 1.017773500E+01 0.000000000E+00 ATOM 1 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -7.760678 3.770714 0.000000 2 O -5.599014 3.091497 0.000000 3 O -8.519417 6.074244 0.000000 4 H -9.187375 2.149679 0.000000 5 H -10.344997 6.364242 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 111.77% ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 111.43% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 -189.414057480 -189.414057480 0.061582174 0.028149429 4008978 38293 2 1 -189.413539166 0.000518314 0.019530237 0.034320858 3901541 48025 3 2 -189.417928816 -0.004389650 0.010018803 0.004312603 3835074 53579 4 3 -189.418046277 -0.000117461 0.002565003 0.004301925 3815115 55263 5 4 -189.418127829 -0.000081551 0.001230052 0.002312863 3774178 58733 6 5 -189.418146752 -0.000018924 0.000402822 0.000363326 3704455 64580 7 6 -189.418147587 -0.000000834 0.000051480 0.000116445 3631803 71169 8 7 -189.418147639 -0.000000053 0.000030198 0.000049765 3500057 81107 9 8 -189.418147648 -0.000000009 0.000005250 0.000003041 3361837 90449 10 9 -189.418147647 0.000000001 0.000001832 0.000002122 2986781 114375 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 1.20 SECONDS ( 0.12 SEC/ITER) OF THE ABOVE TIME, DFT PART = 0.72 SECONDS ( 0.07 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.14, LAST ITERATION= 0.10 TIME TO SOLVE SCF EQUATIONS = 0.04 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -189.4181476471 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -18.5807547790 INTEGRATED TOTAL ELECTRON NUMBER IS 23.0000004082 -------------------- SPIN SZ = 0.500 S-SQUARED = 0.750 -------------------- ...... END OF RODFT CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 1.24 , TOTAL = 3.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 1.15 , TOTAL = 3.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 107.77%, TOTAL = 110.03% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 3.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 105.68%, TOTAL = 109.85% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 105619 WORDS. USING 1081139 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 3.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 3.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 110.33%, TOTAL = 109.87% $VIB IVIB= 1 IATOM= 1 ICOORD= 1 E= -189.4181476471 6.832186441E-02-1.688060838E-02 0.000000000E+00-4.728654291E-02 1.637747850E-02 0.000000000E+00-8.386433681E-03 2.361185793E-03 0.000000000E+00-1.210183887E-02 -6.405174888E-03 0.000000000E+00-5.470489537E-04 4.547118979E-03 0.000000000E+00 -2.261719808E+01 1.006923929E+01 0.000000000E+00 ATOM 1 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -7.860678 3.870714 0.000000 2 O -5.599014 3.091497 0.000000 3 O -8.519417 6.074244 0.000000 4 H -9.187375 2.149679 0.000000 5 H -10.344997 6.364242 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 109.80% ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 369.07%, TOTAL = 110.23% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 -189.413877367 -189.413877367 0.040071117 0.023510791 4010210 38107 2 1 -189.416940679 -0.003063312 0.008232269 0.010408700 3900710 47920 3 2 -189.417377700 -0.000437020 0.003536705 0.002069002 3807598 55781 4 3 -189.417371181 0.000006519 0.002567642 0.003334646 3795416 56927 5 4 -189.417404172 -0.000032991 0.000637357 0.001164556 3753002 60803 6 5 -189.417408671 -0.000004499 0.000154130 0.000160384 3683383 67098 7 6 -189.417408829 -0.000000159 0.000031373 0.000049884 3598614 74122 8 7 -189.417408844 -0.000000014 0.000005068 0.000006417 3479731 82634 9 8 -189.417408845 -0.000000001 0.000001922 0.000002090 3171199 101694 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 1.10 SECONDS ( 0.12 SEC/ITER) OF THE ABOVE TIME, DFT PART = 0.70 SECONDS ( 0.08 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.12, LAST ITERATION= 0.14 TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -189.4174088447 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -18.5827386041 INTEGRATED TOTAL ELECTRON NUMBER IS 22.9999971563 -------------------- SPIN SZ = 0.500 S-SQUARED = 0.750 -------------------- ...... END OF RODFT CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 1.10 , TOTAL = 4.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 1.03 , TOTAL = 4.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 106.65%, TOTAL = 109.38% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 4.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 4.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 106.21%, TOTAL = 109.28% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 105619 WORDS. USING 1081139 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 5.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 4.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 107.40%, TOTAL = 109.22% $VIB IVIB= 1 IATOM= 1 ICOORD= 2 E= -189.4174088447 -1.866415768E-02 8.530751630E-02 0.000000000E+00 1.203482984E-02-8.389891744E-03 0.000000000E+00 1.725610891E-02-5.769138932E-02 0.000000000E+00-1.078412016E-02 -1.658036616E-02 0.000000000E+00 1.573390821E-04-2.645869084E-03 0.000000000E+00 -2.288085345E+01 1.055546738E+01 2.465626301E-10 ATOM 1 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -7.860678 3.770714 0.100000 2 O -5.599014 3.091497 0.000000 3 O -8.519417 6.074244 0.000000 4 H -9.187375 2.149679 0.000000 5 H -10.344997 6.364242 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 109.17% ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 109.04% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 -189.418517295 -189.418517295 0.021355634 0.018373165 4008244 38515 2 1 -189.420638627 -0.002121333 0.002058354 0.003663095 3866120 53354 3 2 -189.420671895 -0.000033267 0.000798319 0.000957876 3771032 61580 4 3 -189.420675597 -0.000003702 0.000318767 0.000532870 3716229 65650 5 4 -189.420676680 -0.000001083 0.000170963 0.000101203 3636166 71003 6 5 -189.420676754 -0.000000073 0.000103786 0.000098600 3557271 77404 7 6 -189.420676813 -0.000000059 0.000065750 0.000015271 3487394 82693 8 7 -189.420676824 -0.000000011 0.000044171 0.000007876 3407130 89638 9 8 -189.420676827 -0.000000003 0.000018695 0.000003634 3327318 95354 10 9 -189.420676828 -0.000000001 0.000008907 0.000001491 3108920 110449 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 1.18 SECONDS ( 0.12 SEC/ITER) OF THE ABOVE TIME, DFT PART = 0.70 SECONDS ( 0.07 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.14, LAST ITERATION= 0.10 TIME TO SOLVE SCF EQUATIONS = 0.04 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -189.4206768283 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -18.5710143598 INTEGRATED TOTAL ELECTRON NUMBER IS 22.9999957502 -------------------- SPIN SZ = 0.500 S-SQUARED = 0.750 -------------------- ...... END OF RODFT CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 1.22 , TOTAL = 6.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 1.13 , TOTAL = 5.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 107.62%, TOTAL = 108.76% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 6.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 106.22%, TOTAL = 108.70% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 105619 WORDS. USING 1081139 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 6.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 111.18%, TOTAL = 108.76% $VIB IVIB= 1 IATOM= 1 ICOORD= 3 E= -189.4206768283 -4.714065175E-04-1.635068732E-04 1.682792802E-02 9.003080280E-04-2.715888784E-04 -5.526067594E-03-2.427621692E-04 7.256239996E-04-4.931945074E-03-2.301691784E-04 -2.703255607E-04-5.721042882E-03 4.402983713E-05-2.020268741E-05-6.488724660E-04 -2.272188861E+01 1.017624486E+01 1.469563306E-01 ATOM 2 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -7.860678 3.770714 0.000000 2 O -5.499014 3.091497 0.000000 3 O -8.519417 6.074244 0.000000 4 H -9.187375 2.149679 0.000000 5 H -10.344997 6.364242 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 108.73% ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 108.63% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 -189.417257984 -189.417257984 0.045407563 0.020870657 3984457 40219 2 1 -189.418609958 -0.001351973 0.009182405 0.012106199 3861354 51378 3 2 -189.419199730 -0.000589772 0.003437990 0.003231931 3790944 57482 4 3 -189.419235167 -0.000035437 0.001152631 0.001272627 3761566 59828 5 4 -189.419247449 -0.000012283 0.000401136 0.000293769 3715980 64031 6 5 -189.419248508 -0.000001058 0.000053673 0.000083542 3629462 71505 7 6 -189.419248525 -0.000000018 0.000031709 0.000037382 3510425 80842 8 7 -189.419248534 -0.000000009 0.000013970 0.000006344 3313144 92256 9 8 -189.419248537 -0.000000002 0.000001641 0.000001907 3195022 100726 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 1.08 SECONDS ( 0.12 SEC/ITER) OF THE ABOVE TIME, DFT PART = 0.66 SECONDS ( 0.07 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.14, LAST ITERATION= 0.12 TIME TO SOLVE SCF EQUATIONS = 0.04 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -189.4192485365 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -18.5466584683 INTEGRATED TOTAL ELECTRON NUMBER IS 22.9999964923 -------------------- SPIN SZ = 0.500 S-SQUARED = 0.750 -------------------- ...... END OF RODFT CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 1.12 , TOTAL = 7.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 1.03 , TOTAL = 7.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 109.18%, TOTAL = 108.71% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.12 , TOTAL = 7.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 7.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 90.61%, TOTAL = 108.38% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 105619 WORDS. USING 1081139 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 7.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 112.40%, TOTAL = 108.45% $VIB IVIB= 1 IATOM= 2 ICOORD= 1 E= -189.4192485365 -3.434200898E-02 8.579785462E-03 0.000000000E+00 4.299542840E-02-1.422646212E-02 0.000000000E+00-6.015590939E-03 7.357756313E-03 0.000000000E+00-3.284225546E-03 -1.611862479E-03 0.000000000E+00 6.463970658E-04-9.921717787E-05 0.000000000E+00 -2.273897723E+01 1.025327297E+01 0.000000000E+00 ATOM 2 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -7.860678 3.770714 0.000000 2 O -5.599014 3.191497 0.000000 3 O -8.519417 6.074244 0.000000 4 H -9.187375 2.149679 0.000000 5 H -10.344997 6.364242 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 108.42% ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 108.34% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 -189.419834851 -189.419834851 0.017894370 0.010955883 4028265 37458 2 1 -189.420916067 -0.001081217 0.002040132 0.002918273 3881060 50732 3 2 -189.420965041 -0.000048973 0.001217643 0.000823918 3778940 59084 4 3 -189.420967070 -0.000002029 0.000536905 0.000844167 3753368 61342 5 4 -189.420969814 -0.000002744 0.000129285 0.000122223 3687306 67228 6 5 -189.420969896 -0.000000082 0.000035017 0.000034288 3589307 75396 7 6 -189.420969900 -0.000000004 0.000018725 0.000022843 3474749 84223 8 7 -189.420969903 -0.000000003 0.000007174 0.000006950 3385919 89697 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.98 SECONDS ( 0.12 SEC/ITER) OF THE ABOVE TIME, DFT PART = 0.56 SECONDS ( 0.07 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.14, LAST ITERATION= 0.12 TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -189.4209699030 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -18.5823537798 INTEGRATED TOTAL ELECTRON NUMBER IS 22.9999944542 -------------------- SPIN SZ = 0.500 S-SQUARED = 0.750 -------------------- ...... END OF RODFT CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 1.00 , TOTAL = 9.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.92 , TOTAL = 8.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 108.44%, TOTAL = 108.36% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 9.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 8.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 105.60%, TOTAL = 108.31% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 105619 WORDS. USING 1081139 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 9.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 8.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 98.07%, TOTAL = 108.14% $VIB IVIB= 1 IATOM= 2 ICOORD= 2 E= -189.4209699030 1.337486321E-02-7.117890344E-03 0.000000000E+00-1.779756348E-02 1.075559523E-02 0.000000000E+00 6.252515658E-03-3.990367032E-03 0.000000000E+00-1.602083941E-03 5.527592453E-04 0.000000000E+00-2.277314551E-04-2.000970947E-04 0.000000000E+00 -2.270414510E+01 1.012495138E+01 0.000000000E+00 ATOM 2 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -7.860678 3.770714 0.000000 2 O -5.599014 3.091497 0.100000 3 O -8.519417 6.074244 0.000000 4 H -9.187375 2.149679 0.000000 5 H -10.344997 6.364242 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 108.11% ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 363.44%, TOTAL = 108.28% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 -189.420177843 -189.420177843 0.018562093 0.011547698 4008252 38507 2 1 -189.421389633 -0.001211789 0.001232620 0.001849066 3835342 56807 3 2 -189.421401944 -0.000012311 0.001019572 0.000619332 3735380 64236 4 3 -189.421400468 0.000001476 0.000612777 0.001175985 3712570 65016 5 4 -189.421405475 -0.000005008 0.000155315 0.000086904 3672360 68175 6 5 -189.421405545 -0.000000069 0.000070555 0.000065398 3540218 79580 7 6 -189.421405567 -0.000000023 0.000037507 0.000030965 3454020 85248 8 7 -189.421405575 -0.000000008 0.000030214 0.000005437 3369319 90632 9 8 -189.421405576 -0.000000001 0.000013122 0.000003509 3281272 98334 10 9 -189.421405577 -0.000000001 0.000006964 0.000001218 3067266 111050 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 1.18 SECONDS ( 0.12 SEC/ITER) OF THE ABOVE TIME, DFT PART = 0.72 SECONDS ( 0.07 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.14, LAST ITERATION= 0.10 TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -189.4214055774 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -18.5720103173 INTEGRATED TOTAL ELECTRON NUMBER IS 22.9999948350 -------------------- SPIN SZ = 0.500 S-SQUARED = 0.750 -------------------- ...... END OF RODFT CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 1.22 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 1.13 , TOTAL = 9.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 107.87%, TOTAL = 108.23% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.12 , TOTAL = 10.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 9.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 91.30%, TOTAL = 108.00% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 105619 WORDS. USING 1081139 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 10.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 10.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 112.05%, TOTAL = 108.06% $VIB IVIB= 1 IATOM= 2 ICOORD= 3 E= -189.4214055774 -7.748069398E-04 2.633205602E-04-5.530238617E-03 9.713875061E-04-3.648189192E-04 2.247702626E-03-1.734068022E-04 1.354973361E-04 7.098788495E-04-6.329010647E-05 -1.961038303E-05 1.617556121E-03 4.011634230E-05-1.438859408E-05 9.551010202E-04 -2.272232000E+01 1.017932761E+01 1.017007186E-02 ATOM 3 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -7.860678 3.770714 0.000000 2 O -5.599014 3.091497 0.000000 3 O -8.419417 6.074244 0.000000 4 H -9.187375 2.149679 0.000000 5 H -10.344997 6.364242 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 108.04% ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 370.16%, TOTAL = 108.18% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 -189.417194182 -189.417194182 0.015110685 0.015657788 4023300 37642 2 1 -189.418485269 -0.001291087 0.004932045 0.006914436 3882024 49797 3 2 -189.418696451 -0.000211182 0.001835824 0.001618286 3791759 57320 4 3 -189.418709358 -0.000012906 0.000346181 0.000627000 3758298 60379 5 4 -189.418710704 -0.000001346 0.000131957 0.000157236 3695498 66252 6 5 -189.418710818 -0.000000114 0.000078488 0.000078921 3597206 74644 7 6 -189.418710838 -0.000000020 0.000025803 0.000035242 3519533 80594 8 7 -189.418710846 -0.000000008 0.000006663 0.000003632 3410016 88578 9 8 -189.418710848 -0.000000002 0.000000976 0.000001953 3085531 108306 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 1.04 SECONDS ( 0.12 SEC/ITER) OF THE ABOVE TIME, DFT PART = 0.66 SECONDS ( 0.07 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.14, LAST ITERATION= 0.12 TIME TO SOLVE SCF EQUATIONS = 0.06 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -189.4187108480 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -18.5666217232 INTEGRATED TOTAL ELECTRON NUMBER IS 22.9999898240 -------------------- SPIN SZ = 0.500 S-SQUARED = 0.750 -------------------- ...... END OF RODFT CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 1.10 , TOTAL = 11.9 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 1.03 , TOTAL = 11.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 106.33%, TOTAL = 108.01% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 12.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 11.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 105.66%, TOTAL = 107.98% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 105619 WORDS. USING 1081139 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 12.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 11.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 97.07%, TOTAL = 107.84% $VIB IVIB= 1 IATOM= 3 ICOORD= 1 E= -189.4187108480 -9.389838441E-03 1.383131119E-02 0.000000000E+00-6.471229320E-03 6.329398905E-03 0.000000000E+00 5.351475866E-02-1.900037460E-02 0.000000000E+00 1.111286356E-03 -2.146761636E-03 0.000000000E+00-3.876497726E-02 9.864261369E-04 0.000000000E+00 -2.280745405E+01 1.024018129E+01 0.000000000E+00 ATOM 3 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -7.860678 3.770714 0.000000 2 O -5.599014 3.091497 0.000000 3 O -8.519417 6.174244 0.000000 4 H -9.187375 2.149679 0.000000 5 H -10.344997 6.364242 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 12.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 107.82% ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 12.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 369.41%, TOTAL = 107.95% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 -189.417032681 -189.417032681 0.035702354 0.014362900 3990761 40036 2 1 -189.418581161 -0.001548480 0.006782563 0.009063317 3869414 50825 3 2 -189.418904420 -0.000323259 0.004411545 0.003308358 3777688 58125 4 3 -189.418932881 -0.000028461 0.001643502 0.001770975 3763806 59695 5 4 -189.418947951 -0.000015070 0.000333433 0.000589771 3714444 64232 6 5 -189.418948811 -0.000000860 0.000108330 0.000179049 3623554 71812 7 6 -189.418948915 -0.000000104 0.000017917 0.000028744 3530849 79143 8 7 -189.418948919 -0.000000003 0.000004167 0.000003586 3370859 89328 9 8 -189.418948919 0.000000000 0.000001253 0.000001389 3060634 108525 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 1.06 SECONDS ( 0.12 SEC/ITER) OF THE ABOVE TIME, DFT PART = 0.62 SECONDS ( 0.07 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.12, LAST ITERATION= 0.12 TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -189.4189489187 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -18.5468788258 INTEGRATED TOTAL ELECTRON NUMBER IS 23.0000005706 -------------------- SPIN SZ = 0.500 S-SQUARED = 0.750 -------------------- ...... END OF RODFT CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 1.12 , TOTAL = 13.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 1.03 , TOTAL = 12.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 108.56%, TOTAL = 108.00% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.12 , TOTAL = 13.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 12.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 91.03%, TOTAL = 107.82% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 105619 WORDS. USING 1081139 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.18 , TOTAL = 13.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 12.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 126.17%, TOTAL = 108.02% $VIB IVIB= 1 IATOM= 3 ICOORD= 2 E= -189.4189489187 -1.857912753E-04-3.919865316E-02 0.000000000E+00 7.736137584E-03-3.825426404E-03 0.000000000E+00-1.634020691E-02 4.845344562E-02 0.000000000E+00 1.842300625E-03 -2.085911136E-03 0.000000000E+00 6.947559973E-03-3.343454915E-03 0.000000000E+00 -2.260303476E+01 9.978391575E+00 0.000000000E+00 ATOM 3 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -7.860678 3.770714 0.000000 2 O -5.599014 3.091497 0.000000 3 O -8.519417 6.074244 0.100000 4 H -9.187375 2.149679 0.000000 5 H -10.344997 6.364242 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 13.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 12.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 108.01% ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 13.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 12.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 107.96% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 -189.419992619 -189.419992619 0.016513320 0.012018575 4008229 38510 2 1 -189.421321381 -0.001328762 0.001115589 0.001541183 3840329 55829 3 2 -189.421336308 -0.000014926 0.001395324 0.000610332 3723637 64755 4 3 -189.421340213 -0.000003906 0.000584025 0.000867084 3707874 65595 5 4 -189.421343061 -0.000002847 0.000226011 0.000207828 3663345 69126 6 5 -189.421343411 -0.000000350 0.000256897 0.000063344 3584116 75491 7 6 -189.421343564 -0.000000153 0.000133439 0.000026142 3723207 65336 8 7 -189.421343597 -0.000000033 0.000065281 0.000012047 3653296 71301 9 8 -189.421343604 -0.000000007 0.000027903 0.000004760 3611073 75544 10 9 -189.421343606 -0.000000001 0.000012116 0.000001883 3550570 81607 11 10 -189.421343606 0.000000000 0.000003155 0.000000647 3470253 89317 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 1.34 SECONDS ( 0.12 SEC/ITER) OF THE ABOVE TIME, DFT PART = 0.76 SECONDS ( 0.07 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.12, LAST ITERATION= 0.12 TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -189.4213436057 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -18.5715213139 INTEGRATED TOTAL ELECTRON NUMBER IS 22.9999949193 -------------------- SPIN SZ = 0.500 S-SQUARED = 0.750 -------------------- ...... END OF RODFT CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 1.36 , TOTAL = 15.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 1.26 , TOTAL = 13.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 108.06%, TOTAL = 107.97% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.12 , TOTAL = 15.1 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 14.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 91.16%, TOTAL = 107.81% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 105619 WORDS. USING 1081139 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 15.2 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 14.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 107.96%, TOTAL = 107.81% $VIB IVIB= 1 IATOM= 3 ICOORD= 3 E= -189.4213436057 -1.785118918E-04-7.270667956E-04-4.952118478E-03 1.756195510E-04-6.765158464E-05 7.182205848E-04 1.068929261E-03 8.001960102E-04 3.517186638E-03 6.418831450E-05 -2.226803653E-05 2.228679705E-03-1.130225235E-03 1.679040660E-05-1.511968450E-03 -2.271825337E+01 1.017522351E+01-6.149457817E-02 ATOM 4 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -7.860678 3.770714 0.000000 2 O -5.599014 3.091497 0.000000 3 O -8.519417 6.074244 0.000000 4 H -9.087375 2.149679 0.000000 5 H -10.344997 6.364242 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 15.2 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 14.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 107.80% ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 15.3 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 14.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 373.00%, TOTAL = 107.90% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 -189.420419571 -189.420419571 0.007929079 0.007298783 4010249 38221 2 1 -189.420593028 -0.000173457 0.002365799 0.004300236 3846895 52384 3 2 -189.420655917 -0.000062890 0.001455263 0.000886324 3758570 60464 4 3 -189.420659396 -0.000003479 0.000490186 0.000506885 3731730 62241 5 4 -189.420660682 -0.000001286 0.000200434 0.000325226 3670963 67952 6 5 -189.420661147 -0.000000465 0.000039690 0.000027465 3599928 73656 7 6 -189.420661151 -0.000000005 0.000019814 0.000017463 3485027 82756 8 7 -189.420661154 -0.000000003 0.000003090 0.000001696 3332226 92504 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.98 SECONDS ( 0.12 SEC/ITER) OF THE ABOVE TIME, DFT PART = 0.58 SECONDS ( 0.07 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.12, LAST ITERATION= 0.12 TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -189.4206611542 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -18.5820283497 INTEGRATED TOTAL ELECTRON NUMBER IS 22.9999953953 -------------------- SPIN SZ = 0.500 S-SQUARED = 0.750 -------------------- ...... END OF RODFT CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.98 , TOTAL = 16.2 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.92 , TOTAL = 15.1 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 106.38%, TOTAL = 107.80% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 16.4 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 15.2 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 106.92%, TOTAL = 107.80% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 105619 WORDS. USING 1081139 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 16.5 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 15.3 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 107.92%, TOTAL = 107.80% $VIB IVIB= 1 IATOM= 4 ICOORD= 1 E= -189.4206611542 -1.507447702E-02-1.435219756E-02 0.000000000E+00-3.727472056E-03-1.649392919E-03 0.000000000E+00 1.115112172E-03 1.915463853E-03 0.000000000E+00 1.736946387E-02 1.411686524E-02 0.000000000E+00 3.173730313E-04-3.073861967E-05 0.000000000E+00 -2.265947273E+01 1.019631975E+01 0.000000000E+00 ATOM 4 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -7.860678 3.770714 0.000000 2 O -5.599014 3.091497 0.000000 3 O -8.519417 6.074244 0.000000 4 H -9.187375 2.249679 0.000000 5 H -10.344997 6.364242 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 16.5 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 15.3 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 107.78% ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 16.5 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 15.4 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 107.74% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 -189.420109658 -189.420109658 0.012802489 0.008393121 4011588 38043 2 1 -189.420307430 -0.000197772 0.002938868 0.007087352 3842368 52693 3 2 -189.420450130 -0.000142700 0.001366314 0.000909967 3775712 58573 4 3 -189.420455942 -0.000005812 0.000783120 0.000756833 3748314 60843 5 4 -189.420457487 -0.000001545 0.000319232 0.000607869 3694875 65783 6 5 -189.420459094 -0.000001606 0.000079754 0.000070904 3646503 70090 7 6 -189.420459121 -0.000000027 0.000019273 0.000026206 3513392 80814 8 7 -189.420459123 -0.000000002 0.000007926 0.000013721 3350193 91625 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.96 SECONDS ( 0.12 SEC/ITER) OF THE ABOVE TIME, DFT PART = 0.54 SECONDS ( 0.07 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.14, LAST ITERATION= 0.12 TIME TO SOLVE SCF EQUATIONS = 0.04 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS -189.4204591233 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -18.5845264985 INTEGRATED TOTAL ELECTRON NUMBER IS 22.9999954809 -------------------- SPIN SZ = 0.500 S-SQUARED = 0.750 -------------------- ...... END OF RODFT CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 1.00 , TOTAL = 17.5 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.92 , TOTAL = 16.3 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 108.92%, TOTAL = 107.81% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 17.7 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 16.4 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 106.03%, TOTAL = 107.80% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 105619 WORDS. USING 1081139 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 17.8 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 16.5 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 94.23%, TOTAL = 107.68% $VIB IVIB= 1 IATOM= 4 ICOORD= 2 E= -189.4204591233 -1.055228884E-02-2.016819602E-02 0.000000000E+00-1.710821115E-03 6.627125142E-04 0.000000000E+00-2.202711224E-03-2.468031524E-03 0.000000000E+00 1.454680965E-02 2.178290943E-02 0.000000000E+00-8.098847090E-05 1.906055979E-04 0.000000000E+00 -2.268258136E+01 1.022687909E+01 0.000000000E+00 ATOM 4 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -7.860678 3.770714 0.000000 2 O -5.599014 3.091497 0.000000 3 O -8.519417 6.074244 0.000000 4 H -9.187375 2.149679 0.100000 5 H -10.344997 6.364242 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 17.8 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 16.6 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 107.66% ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 17.8 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 16.6 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 362.71%, TOTAL = 107.75% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 -189.421238492 -189.421238492 0.004997634 0.005331182 4008286 38501 2 1 -189.421400232 -0.000161740 0.000835900 0.001308317 3795594 59905 3 2 -189.421406045 -0.000005814 0.001231931 0.000466125 3707920 67925 4 3 -189.421409122 -0.000003077 0.000545614 0.000333314 3681066 68970 5 4 -189.421410279 -0.000001156 0.000334824 0.000083602 3617926 72993 6 5 -189.421410601 -0.000000322 0.000229651 0.000045160 3587538 77027 7 6 -189.421410703 -0.000000102 0.000112891 0.000023798 3545571 79986 8 7 -189.421410731 -0.000000028 0.000057039 0.000010241 3430986 88750 9 8 -189.421410736 -0.000000005 0.000021094 0.000003749 3342565 96627 10 9 -189.421410737 -0.000000001 0.000008381 0.000001461 3145424 108682 11 10 -189.421410736 0.000000000 0.000003073 0.000000552 2963191 123424 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 1.30 SECONDS ( 0.12 SEC/ITER) OF THE ABOVE TIME, DFT PART = 0.78 SECONDS ( 0.07 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.14, LAST ITERATION= 0.10 TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -189.4214107363 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -18.5722415449 INTEGRATED TOTAL ELECTRON NUMBER IS 22.9999945243 -------------------- SPIN SZ = 0.500 S-SQUARED = 0.750 -------------------- ...... END OF RODFT CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 1.34 , TOTAL = 19.2 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 1.24 , TOTAL = 17.8 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 107.90%, TOTAL = 107.76% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.12 , TOTAL = 19.3 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 17.9 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 91.26%, TOTAL = 107.64% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 105619 WORDS. USING 1081139 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 19.5 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 18.1 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 110.73%, TOTAL = 107.66% $VIB IVIB= 1 IATOM= 4 ICOORD= 3 E= -189.4214107363 2.366502393E-04 4.446131156E-04-5.735685781E-03 1.034588791E-04 3.354910898E-05 1.616038452E-03 3.081619046E-05-2.618374784E-05 2.230738577E-03-3.966896806E-04 -4.365853637E-04 2.131545209E-03 2.576437169E-05-1.539311309E-05-2.426364570E-04 -2.272313117E+01 1.017765072E+01 4.815747521E-02 ATOM 5 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -7.860678 3.770714 0.000000 2 O -5.599014 3.091497 0.000000 3 O -8.519417 6.074244 0.000000 4 H -9.187375 2.149679 0.000000 5 H -10.244997 6.364242 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 19.5 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 18.1 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 107.65% ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 19.5 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 18.1 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 370.58%, TOTAL = 107.73% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 -189.418126595 -189.418126595 0.028549749 0.013762542 4015179 38116 2 1 -189.418547141 -0.000420545 0.006391725 0.009840603 3849282 52542 3 2 -189.418867875 -0.000320734 0.002248863 0.001328700 3792917 57429 4 3 -189.418867152 0.000000723 0.001364119 0.001730739 3755204 60344 5 4 -189.418877486 -0.000010334 0.000245507 0.000493944 3714510 64348 6 5 -189.418878588 -0.000001103 0.000046892 0.000060647 3653981 69504 7 6 -189.418878602 -0.000000013 0.000011979 0.000016697 3471532 83507 8 7 -189.418878603 -0.000000001 0.000003801 0.000005390 3264658 96282 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.98 SECONDS ( 0.12 SEC/ITER) OF THE ABOVE TIME, DFT PART = 0.60 SECONDS ( 0.07 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.14, LAST ITERATION= 0.10 TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -189.4188786025 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -18.5911369277 INTEGRATED TOTAL ELECTRON NUMBER IS 22.9999940572 -------------------- SPIN SZ = 0.500 S-SQUARED = 0.750 -------------------- ...... END OF RODFT CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.98 , TOTAL = 20.5 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.92 , TOTAL = 19.0 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 106.32%, TOTAL = 107.66% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 20.6 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 19.1 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 106.08%, TOTAL = 107.65% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 105619 WORDS. USING 1081139 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 20.8 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 19.3 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 110.35%, TOTAL = 107.67% $VIB IVIB= 1 IATOM= 5 ICOORD= 1 E= -189.4188786025 -7.606267329E-04-2.090695596E-04 0.000000000E+00 5.671152180E-04-2.899854534E-04 0.000000000E+00-5.611485000E-02 9.883763987E-03 0.000000000E+00 3.053837793E-04 -1.008348918E-04 0.000000000E+00 5.600297773E-02-9.283874082E-03 0.000000000E+00 -2.258768320E+01 1.013084855E+01 0.000000000E+00 ATOM 5 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -7.860678 3.770714 0.000000 2 O -5.599014 3.091497 0.000000 3 O -8.519417 6.074244 0.000000 4 H -9.187375 2.149679 0.000000 5 H -10.344997 6.464242 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 20.8 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 19.3 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 958.77%, TOTAL = 107.76% ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 20.8 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 19.3 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 107.73% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 -189.420936793 -189.420936793 0.008845374 0.006033401 4002329 38829 2 1 -189.421186669 -0.000249876 0.001765242 0.002382806 3823206 54035 3 2 -189.421199177 -0.000012508 0.001063702 0.001333124 3733558 62763 4 3 -189.421205660 -0.000006483 0.000255603 0.000357947 3697363 65381 5 4 -189.421205936 -0.000000276 0.000100598 0.000176681 3609012 72717 6 5 -189.421206039 -0.000000103 0.000016851 0.000031483 3555270 77582 7 6 -189.421206043 -0.000000004 0.000003286 0.000003238 3385698 89052 8 7 -189.421206043 0.000000000 0.000001351 0.000001442 3065281 109843 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.96 SECONDS ( 0.12 SEC/ITER) OF THE ABOVE TIME, DFT PART = 0.60 SECONDS ( 0.08 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.12, LAST ITERATION= 0.10 TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -189.4212060431 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -18.5686277565 INTEGRATED TOTAL ELECTRON NUMBER IS 22.9999923073 -------------------- SPIN SZ = 0.500 S-SQUARED = 0.750 -------------------- ...... END OF RODFT CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.98 , TOTAL = 21.8 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 0.91 , TOTAL = 20.2 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 107.78%, TOTAL = 107.73% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.12 , TOTAL = 21.9 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 20.3 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 91.36%, TOTAL = 107.63% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 105619 WORDS. USING 1081139 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 22.0 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 20.5 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 99.81%, TOTAL = 107.57% $VIB IVIB= 1 IATOM= 5 ICOORD= 2 E= -189.4212060431 4.770017146E-03-2.503354213E-03 0.000000000E+00-1.063393220E-04-1.443592562E-04 0.000000000E+00 3.232469816E-03-3.870239690E-03 0.000000000E+00-6.575996035E-06 2.141320433E-04 0.000000000E+00-7.889571644E-03 6.303821115E-03 0.000000000E+00 -2.275725899E+01 1.029079281E+01 0.000000000E+00 ATOM 5 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -7.860678 3.770714 0.000000 2 O -5.599014 3.091497 0.000000 3 O -8.519417 6.074244 0.000000 4 H -9.187375 2.149679 0.000000 5 H -10.344997 6.364242 0.100000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 22.0 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 20.5 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 636.74%, TOTAL = 107.65% ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 22.0 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 20.5 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 107.63% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 -189.421126244 -189.421126244 0.010087754 0.007295343 4008280 38503 2 1 -189.421442439 -0.000316195 0.000623152 0.000528124 3807758 58743 3 2 -189.421445185 -0.000002745 0.000600030 0.000238614 3674125 69087 4 3 -189.421445905 -0.000000721 0.000205131 0.000267889 3657183 70364 5 4 -189.421446144 -0.000000239 0.000094896 0.000100681 3591078 74959 6 5 -189.421446195 -0.000000050 0.000037604 0.000021234 3510122 80925 7 6 -189.421446203 -0.000000008 0.000024520 0.000006467 3410239 89330 8 7 -189.421446205 -0.000000002 0.000016977 0.000002929 3289886 97343 9 8 -189.421446205 -0.000000001 0.000006980 0.000001285 3134284 107704 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 1.08 SECONDS ( 0.12 SEC/ITER) OF THE ABOVE TIME, DFT PART = 0.68 SECONDS ( 0.08 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.14, LAST ITERATION= 0.12 TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -189.4214462055 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -18.5721432985 INTEGRATED TOTAL ELECTRON NUMBER IS 22.9999954522 -------------------- SPIN SZ = 0.500 S-SQUARED = 0.750 -------------------- ...... END OF RODFT CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 1.10 , TOTAL = 23.1 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 1.03 , TOTAL = 21.5 SECONDS ( 0.4 MIN) CPU UTILIZATION: STEP = 107.14%, TOTAL = 107.60% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.14 , TOTAL = 23.3 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 21.6 SECONDS ( 0.4 MIN) CPU UTILIZATION: STEP = 106.74%, TOTAL = 107.60% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 105619 WORDS. USING 1081139 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.16 , TOTAL = 23.4 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 21.8 SECONDS ( 0.4 MIN) CPU UTILIZATION: STEP = 112.23%, TOTAL = 107.63% $VIB IVIB= 1 IATOM= 5 ICOORD= 3 E= -189.4214462055 -4.363046037E-05 8.167921344E-05-6.442693734E-04-4.272738168E-06-1.222079973E-06 9.518816136E-04 1.205237189E-03-2.434922632E-04-1.507609350E-03 2.348244933E-06 1.306509040E-05-2.425229640E-04-1.159682236E-03 1.499700393E-04 1.442520074E-03 -2.272190873E+01 1.017843573E+01 1.102825375E-01 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 1: I = 8 J = 2 REL. ASYM = 4.7765218783D-02 ABS. ASYM = 9.2559888988D-02 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 2: I = 13 J = 7 REL. ASYM = 4.5573836341D-02 ABS. ASYM = 8.6480913122D-02 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 3: I = 11 J = 2 REL. ASYM = 2.4301761380D-02 ABS. ASYM = 1.7859676300D-02 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 4: I = 10 J = 1 REL. ASYM = 2.7303035838D-02 ABS. ASYM = 1.4842997010D-02 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 5: I = 13 J = 8 REL. ASYM = 4.3962188695D-02 ABS. ASYM = 1.4766510335D-02 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 6: I = 14 J = 7 REL. ASYM = 1.3316482283D-01 ABS. ASYM = 1.1327096504D-02 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 7: I = 14 J = 13 REL. ASYM = 1.9775319886D-02 ABS. ASYM = 6.7999397149D-03 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 8: I = 15 J = 7 REL. ASYM = 2.5000000000D-01 ABS. ASYM = 6.1599758645D-03 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 9: I = 15 J = 13 REL. ASYM = 2.5000000000D-01 ABS. ASYM = 5.9330718423D-03 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 10: I = 13 J = 2 REL. ASYM = 2.5000000000D-01 ABS. ASYM = 1.6503447156D-03 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 11: I = 15 J = 8 REL. ASYM = 2.5000000000D-01 ABS. ASYM = 1.2666317133D-03 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 12: I = 15 J = 14 REL. ASYM = 2.5000000000D-01 ABS. ASYM = 7.8676200674D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 13: I = 15 J = 2 REL. ASYM = 2.5000000000D-01 ABS. ASYM = 4.5543389616D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 14: I = 15 J = 1 REL. ASYM = 2.5000000000D-01 ABS. ASYM = 2.2214945450D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 15: I = 14 J = 9 REL. ASYM = 2.5000000000D-01 ABS. ASYM = 1.2086384320D-04 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 16: I = 13 J = 6 REL. ASYM = 2.5000000000D-01 ABS. ASYM = 6.5921047598D-05 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 17: I = 14 J = 3 REL. ASYM = 2.5000000000D-01 ABS. ASYM = 6.4101626887D-05 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 18: I = 14 J = 10 REL. ASYM = 8.5863775696D-02 ABS. ASYM = 5.9710412720D-05 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 19: I = 14 J = 11 REL. ASYM = 5.9518390900D-03 ABS. ASYM = 4.8285243152D-05 SYMFCM: LARGEST HESSIAN ASYMMETRY: PAIR # 20: I = 14 J = 12 REL. ASYM = 2.5000000000D-01 ABS. ASYM = 4.0053755280D-05 ...... END OF NUMERICAL HESSIAN CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 23.4 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 21.8 SECONDS ( 0.4 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 107.61% --------------- ENERGY GRADIENT --------------- ATOM E'X E'Y E'Z 1 C 0.000000799 -0.000009408 0.000000000 2 O -0.000005812 0.000000469 0.000000000 3 O -0.000026758 0.000009834 0.000000000 4 H 0.000004838 0.000006487 0.000000000 5 H 0.000026932 -0.000007382 0.000000000 ------------------------------- CARTESIAN FORCE CONSTANT MATRIX ------------------------------- 1 2 C O X Y Z X Y Z 1 C X 0.683211-0.177681-0.002361-0.408118 0.148755-0.003878 Y-0.177681 0.853169-0.000770 0.103149-0.077494 0.001364 Z-0.002361-0.000770 0.168279 0.004531-0.001360-0.055282 2 O X-0.408118 0.103149 0.004531 0.430012-0.160093 0.004886 Y 0.148755-0.077494-0.001360-0.160093 0.107551-0.001826 Z-0.003878 0.001364-0.055282 0.004886-0.001826 0.022477 3 O X-0.088752 0.155618-0.001080-0.062271 0.063041-0.000733 Y 0.010824-0.484452 0.003579 0.075449-0.039130 0.000628 Z-0.000897-0.003588-0.049420 0.000907-0.000341 0.007140 4 H X-0.135910-0.125659-0.001175-0.035054-0.016284-0.000341 Y-0.084824-0.183728-0.001384-0.016617 0.006043-0.000130 Z 0.001179 0.002270-0.057284 0.000546 0.000165 0.016168 5 H X-0.006677-0.000346 0.000085 0.005962-0.002726 0.000066 Y 0.046619-0.025662-0.000064-0.000962-0.001688-0.000035 Z-0.000222 0.000455-0.006466 0.000008-0.000008 0.009535 3 4 O H X Y Z X Y Z 3 O X 0.535415-0.176618 0.005478 0.011242-0.021646 0.000288 Y-0.176618 0.484436 0.003952 0.018715-0.022851-0.000180 Z 0.005478 0.003952 0.035172 0.000297-0.000144 0.022297 4 H X 0.011242 0.018715 0.000297 0.173646 0.143262-0.002008 Y-0.021646-0.022851-0.000144 0.143262 0.217764-0.002215 Z 0.000288-0.000180 0.022297-0.002008-0.002215 0.021315 5 H X-0.474400 0.083973-0.005786 0.002955-0.001076-0.000006 Y 0.021265-0.036081 0.000121-0.000174 0.002028-0.000040 Z 0.006160-0.001267-0.015098-0.000012 0.000033-0.002426 5 H X Y Z 5 H X 0.559760-0.085965-0.005933 Y-0.085965 0.063112 0.000787 Z-0.005933 0.000787 0.014425 ------------------------ ---------------- DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM) ------------------------ ---------------- ATOM MU-X MU-Y MU-Z C D/DX 1.981305844 -2.050271887 0.000000000 D/DY -3.001058556 7.138107377 0.000000005 D/DZ 0.002941646 -0.028159663 2.777072172 O D/DX -0.319986527 1.427460586 0.000000000 D/DY 0.338245399 -0.997465920 0.000000000 D/DZ -0.005210567 0.030095868 0.192186505 O D/DX -1.614010819 1.180063835 0.000000000 D/DY 2.248953776 -3.767044863 0.000000000 D/DZ 0.071637684 -0.047460427 -1.162079109 H D/DX 1.182430711 0.351200746 0.000000000 D/DY 0.745740939 0.928688627 0.000000000 D/DZ -0.020539408 -0.001592822 0.910044390 H D/DX 2.539056321 -0.886025545 0.000000000 D/DY -0.665461760 2.136482816 0.000000000 D/DZ 0.002561286 0.013241847 2.084037923 -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ATOMIC WEIGHTS (AMU) 1 C 12.00000 2 O 15.99491 3 O 15.99491 4 H 1.00782 5 H 1.00782 MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2 1 2 3 4 5 FREQUENCY: 167.62 114.43 83.97 6.94 23.58 REDUCED MASS: 7.89840 9.55630 6.72342 8.77408 7.56420 IR INTENSITY: 0.16169 0.45168 0.30674 0.51257 0.00568 1 C X -0.05282971 -0.04534699 -0.12649138 0.02430640 -0.00523761 Y 0.00271082 -0.13741238 0.04056216 0.00946574 0.00559974 Z 0.01054867 0.02096977 0.02798932 0.14055287 -0.04579279 2 O X -0.01903715 -0.03955659 -0.17938677 0.02497507 -0.00965697 Y 0.13097803 -0.12546544 -0.05424681 0.01070856 -0.01061665 Z -0.00437440 0.00474045 0.02175633 0.12396975 -0.17939639 3 O X -0.19187955 -0.02855632 -0.02183542 0.01841051 0.00866364 Y -0.03760513 -0.16009569 0.08429990 0.00710912 0.01031296 Z 0.01753522 0.01525372 0.00519137 0.16605790 0.15389107 4 H X 0.05603437 -0.02250923 -0.21769940 0.02677558 -0.02017238 Y -0.08206613 -0.13597417 0.12186839 0.00641479 0.01574530 Z 0.01761283 0.04077205 0.05542338 0.13006964 -0.12095580 5 H X -0.17987724 -0.02088825 -0.00687165 0.01933740 0.01365705 Y -0.15361349 -0.13167866 0.14667317 0.00839847 0.02322575 Z 0.03852656 0.02869923 0.01491044 0.17704314 0.24037873 TRANS. SAYVETZ X -4.13236204 -1.67736082 -4.96275560 1.03209899 -0.08530587 Y 1.28849708 -6.48622032 1.23808529 0.41351018 0.10161523 Z 0.39366881 0.64145715 0.83778215 6.63511648 -0.83711141 TOTAL 4.34644865 6.73023482 5.18301817 6.72762883 0.84756018 ROT. SAYVETZ X 0.53482777 0.14300726 -0.58762942 1.13340098 8.93553658 Y 0.64953859 0.41953363 -0.22395273 1.02600889 8.15464573 Z 10.02114440 0.39008468 -8.35779552 0.27799341 -1.16284016 TOTAL 10.05640473 0.59044526 8.38142047 1.55388943 12.15295265 6 7 8 9 10 FREQUENCY: 62.32 478.90 653.92 984.17 1142.81 REDUCED MASS: 2.19366 7.07131 1.13382 1.65481 1.03500 IR INTENSITY: 2.07527 0.02663 3.22397 0.00321 1.73741 1 C X -0.01072923 0.11548462 0.00069773 -0.00128754 -0.00043688 Y -0.00468796 0.09461081 0.00218561 -0.00113953 0.01793122 Z -0.16322616 -0.00134865 0.05551928 -0.17437839 0.00063182 2 O X -0.01134398 0.02459374 -0.00059750 0.00102743 -0.01224671 Y -0.00450724 -0.15088889 -0.00047057 -0.00024035 -0.02011269 Z 0.10506127 0.00228719 -0.04385471 0.03853143 -0.00035027 3 O X -0.00689046 -0.11981975 -0.00223626 -0.00037180 -0.03045885 Y -0.00445904 0.05595753 -0.00014499 0.00065729 -0.00569950 Z 0.07192748 -0.00076499 0.05675370 0.04792055 -0.00070623 4 H X -0.01627263 0.11795607 0.00171137 0.00477203 0.52049331 Y -0.00653500 0.05040409 0.00212251 0.00250776 -0.43775216 Z -0.61832874 -0.00244505 0.07325682 0.75354692 -0.00453538 5 H X -0.00646653 -0.14334324 -0.01242605 0.00049346 0.08715497 Y -0.00162806 -0.20290982 -0.00590833 0.00583441 0.70297766 Z -0.17311568 0.00898974 -0.93176013 -0.04699774 -0.00403347 TRANS. SAYVETZ X -0.44332613 -0.16290173 -0.04775134 0.00034293 -0.07591098 Y -0.20789719 -0.53678789 0.01256601 0.00140188 0.06961191 Z 0.07456770 0.01475959 0.00732840 0.00232900 -0.01795259 TOTAL 0.49529752 0.56115600 0.04991793 0.00273991 0.10454947 ROT. SAYVETZ X 2.02274608 -0.03419130 0.00808282 -0.00827703 -0.01482789 Y -4.26760395 -0.06456740 -0.04704762 0.00201914 -0.01943934 Z -0.14360084 -0.19920779 0.07370051 -0.00267737 -0.30804045 TOTAL 4.72488798 0.21218326 0.08780988 0.00893054 0.30900918 11 12 13 14 15 FREQUENCY: 1159.48 1326.00 1663.95 3075.42 3966.82 REDUCED MASS: 1.74213 3.73450 5.75820 1.06847 1.05123 IR INTENSITY: 2.22523 3.69066 2.87637 2.20141 8.75528 1 C X -0.07916177 -0.10843957 -0.17029726 -0.03720201 0.00163806 Y -0.01888417 -0.13283496 0.17792179 -0.06095996 0.00166513 Z 0.00237401 0.00242850 0.00014503 -0.00026732 -0.00004079 2 O X 0.13164003 0.07294711 0.06432510 -0.00467439 -0.00111849 Y -0.03878878 -0.02867727 -0.03052491 -0.00109836 0.00068077 Z 0.00119207 0.00056020 0.00071241 -0.00006921 -0.00000142 3 O X -0.06653371 -0.00446340 0.03966205 -0.00200280 0.05133222 Y -0.00026528 0.14484636 -0.06256125 0.00441314 -0.01066564 Z -0.00056605 0.00152638 -0.00027867 0.00003632 0.00059572 4 H X -0.44021416 0.15730799 0.20135501 0.62914031 -0.00769826 Y 0.31755267 -0.33911494 -0.08416235 0.73124592 -0.00272008 Z -0.00171227 -0.00153576 0.00045113 -0.00900098 0.00005678 5 H X 0.02270748 -0.07788270 0.00381150 -0.01047403 -0.96114027 Y 0.49896141 -0.25574038 -0.23409872 0.00641499 0.15667104 Z -0.00316704 -0.00054110 0.00263318 0.00019725 0.01049466 TRANS. SAYVETZ X -0.32934525 -0.12583724 -0.17353017 0.07028218 -0.15359886 Y -0.02837292 -0.33541538 0.32540525 0.06493325 0.01543023 Z 0.03358378 0.06042346 0.01178650 -0.01260657 0.01965029 TOTAL 0.33226674 0.36330357 0.36897184 0.09651340 0.15561759 ROT. SAYVETZ X -0.05896869 0.01583733 -0.01876870 0.02469885 0.03778731 Y -0.04339407 0.02103838 -0.01592716 -0.01462770 0.04199073 Z -0.15081225 0.03285960 -0.44579812 0.00861998 0.24724930 TOTAL 0.16764453 0.04210923 0.44647721 0.02997176 0.25362042 REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939). NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO SUM ON I M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K) ------------------------------- THERMOCHEMISTRY AT T= 298.15 K ------------------------------- USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS. P= 1.01325E+05 PASCAL. ALL FREQUENCIES ARE SCALED BY 1.00000 THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2) 20.20826 152.09386 172.30212 THE ROTATIONAL SYMMETRY NUMBER IS 1.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 89.22531 11.85510 10.46469 THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.032923 HARTREE/MOLECULE 7225.736465 CM**-1/MOLECULE 20.659438 KCAL/MOL 86.439089 KJ/MOL Q LN Q ELEC. 2.00000E+00 0.693147 TRANS. 1.22650E+07 16.322261 ROT. 8.23772E+03 9.016479 VIB. 1.18106E+00 0.166412 TOT. 2.38658E+11 26.198299 E H G CV CP S KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K ELEC. 0.000 0.000 -1.718 0.000 0.000 5.763 TRANS. 3.718 6.197 -40.462 12.472 20.786 156.496 ROT. 3.718 3.718 -22.351 12.472 12.472 87.438 VIB. 87.661 87.661 86.027 13.671 13.671 5.481 TOTAL 95.097 97.576 21.495 38.615 46.929 255.178 E H G CV CP S KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K ELEC. 0.000 0.000 -0.411 0.000 0.000 1.377 TRANS. 0.889 1.481 -9.671 2.981 4.968 37.403 ROT. 0.889 0.889 -5.342 2.981 2.981 20.898 VIB. 20.951 20.951 20.561 3.268 3.268 1.310 TOTAL 22.729 23.321 5.137 9.229 11.216 60.989 ......END OF NORMAL COORDINATE ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 23.4 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 21.8 SECONDS ( 0.4 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 107.61% OVERALL TIMING STATISTICS: GLOBAL CPU TIME ELAPSED = 133.8 SECONDS ( 2.2 MIN) RANK 0 WALL CLOCK TIME = 21.8 SECONDS ( 0.4 MIN) JOB CPU UTILIZATION: TOTAL = 614.15%, PER RANK AVERAGE = 102.37% 1086668 WORDS OF DYNAMIC MEMORY USED 221950 BYTES OF HEAP MEMORY USED, 97527 BYTES REMAIN IN USE WARNING! THIS VERSION OF FIREFLY IS PROBABLY OUTDATED! PLEASE CHECK FIREFLY HOMEPAGE FOR INFORMATION ON UPDATES! EXECUTION OF FIREFLY TERMINATED NORMALLY 19:59:11 29-AUG-2021