1 ****************************************************** * GAMESS VERSION = 6 MAY 1998 * * 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) * ********Intel x86 (WIN32, OS/2, DOS32) VERSION******** * PC GAMESS version 5.1, build number 1519 * * Compiled on Tuesday, 06-10-1998, 16:26:20 * * Partial Copyright (c) 1994, 1998 by * * Alex. A. Granovsky, Moscow State University - * * Intel specific optimization, bug fixes, * * and multiple enhancements. * * PC GAMESS URLs: * * http://classic.chem.msu.su/gran/gamess/index.html * * http://quantum-2.chem.msu.ru/gran/gamess/index.html* * E-mail: gran@classic.chem.msu.su * * This program should not be distributed in any form * * without special permission of its maintainers. * ****************************************************** EXECUTION OF GAMESS BEGUN 19:58:59 LT 22-MAR-2001 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! INPUT CARD>! Water INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=RHF MPLEVL=2 RUNTYP=HESSIAN NZVAR=3 EXETYP=RUN $END INPUT CARD>! $CONTRL SCFTYP=RHF RUNTYP=HESSIAN NZVAR=3 EXETYP=RUN $END INPUT CARD> $DATA INPUT CARD>Water, aug-cc-pVDZ/MP2 INPUT CARD>CNV 2 INPUT CARD> INPUT CARD> OXYGEN 8.0 0.0000000000 0.0000000000 0.0112502130 INPUT CARD> S 9 INPUT CARD> 1 11720.00000000 0.00071000 INPUT CARD> 2 1759.00000000 0.00547000 INPUT CARD> 3 400.80000000 0.02783700 INPUT CARD> 4 113.70000000 0.10480000 INPUT CARD> 5 37.03000000 0.28306200 INPUT CARD> 6 13.27000000 0.44871900 INPUT CARD> 7 5.02500000 0.27095200 INPUT CARD> 8 1.01300000 0.01545800 INPUT CARD> 9 0.30230000 -0.00258500 INPUT CARD> S 9 INPUT CARD> 1 11720.00000000 -0.00016000 INPUT CARD> 2 1759.00000000 -0.00126300 INPUT CARD> 3 400.80000000 -0.00626700 INPUT CARD> 4 113.70000000 -0.02571600 INPUT CARD> 5 37.03000000 -0.07092400 INPUT CARD> 6 13.27000000 -0.16541100 INPUT CARD> 7 5.02500000 -0.11695500 INPUT CARD> 8 1.01300000 0.55736800 INPUT CARD> 9 0.30230000 0.57275900 INPUT CARD> S 1 INPUT CARD> 1 0.30230000 1.00000000 INPUT CARD> P 4 INPUT CARD> 1 17.70000000 0.04301800 INPUT CARD> 2 3.85400000 0.22891300 INPUT CARD> 3 1.04600000 0.50872800 INPUT CARD> 4 0.27530000 0.46053100 INPUT CARD> P 1 INPUT CARD> 1 0.27530000 1.00000000 INPUT CARD> D 1 INPUT CARD> 1 1.18500000 1.00000000 INPUT CARD> S 1 INPUT CARD> 1 0.07896000 1.00000000 INPUT CARD> P 1 INPUT CARD> 1 0.06856000 1.00000000 INPUT CARD> D 1 INPUT CARD> 1 0.33200000 1.00000000 INPUT CARD> INPUT CARD> HYDROGEN 1.0 0.0000000000 0.7594051137 -0.5855845533 INPUT CARD> S 4 2000000 WORDS OF MEMORY AVAILABLE RUN TITLE --------- Water, aug-cc-pVDZ/MP2 THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 2 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z OXYGEN 8.0 0.0000000000 0.0000000000 0.0212598199 HYDROGEN 1.0 0.0000000000 -1.4350675786 -1.1065943484 HYDROGEN 1.0 0.0000000000 1.4350675786 -1.1065943484 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ OXYGEN HYDROGEN HYDROGEN 1 OXYGEN 0.0000000 0.9658716 * 0.9658716 * 2 HYDROGEN 0.9658716 * 0.0000000 1.5188102 * 3 HYDROGEN 0.9658716 * 1.5188102 * 0.0000000 * ... LESS THAN 3.000 --------------------------------- HESSIAN MATRIX CONTROL PARAMETERS --------------------------------- METHOD=NUMERIC NVIB = 2 VIBSIZ= 0.01000 RDHESS= F PURIFY= T PRTIFC= T VIBANL= T DECOMP= T PROJCT= F SCLFAC= 1.00000 PRTSCN= F NPRT = 0 PULCOR= F NPUN = 0 REDOVB= T THERMOCHEMISTRY WILL BE PRINTED FOR 1 TEMPERATURES: 298.15000 --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 1 2 2 1 1 3 3 2 2 1 3 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 1.8252326 0.9658716 2 STRETCH 1 3 1.8252326 0.9658716 3 BEND 2 1 3 1.8093948 103.6706840 1 ATOM 0 ------------------- COORD 0 NUCLEAR COORDINATES ------------------- VIB 0 ATOM X Y Z 1 OXYGEN 0.000000 0.000000 0.021260 2 HYDROGEN 0.000000 -1.435068 -1.106594 3 HYDROGEN 0.000000 1.435068 -1.106594 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.05 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.05 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00% GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 TOLZ = 1.0E-08 TOLE = 1.0E-05 MIX = F PRTMO = F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 12227 WORDS. ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 9.1144217744 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 1.00E-06 SOSCF WILL OPTIMIZE 190 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 21802 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -75.765069155 -75.765069155 0.318433871 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -76.024898923 -0.259829768 0.104200655 0.031305658 3 2 0 -76.039591186 -0.014692263 0.072975045 0.010702619 4 3 0 -76.041220948 -0.001629762 0.016571624 0.004403067 5 4 0 -76.041293253 -0.000072305 0.004664554 0.001319873 6 5 0 -76.041309467 -0.000016213 0.001715902 0.000264784 7 6 0 -76.041310294 -0.000000827 0.000151284 0.000032999 8 7 0 -76.041310305 -0.000000012 0.000031676 0.000006717 9 8 0 -76.041310306 -0.000000001 0.000010508 0.000001345 10 9 0 -76.041310306 0.000000000 0.000001899 0.000000328 11 10 0 -76.041310306 0.000000000 0.000000517 0.000000077 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -76.0413103059 AFTER 11 ITERATIONS ------------ EIGENVECTORS ------------ ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.65 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.65 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- # CORE ORBITALS = 1 # OCCUPIED ORBITALS = 4 # BASIS FUNCTIONS = 43 MEMORY REQUIREMENTS FOR MP2 TRANSFORMATION MINIMUM= 65174 WORDS, USING 1 ORBITAL PER PASS MAXIMUM= 187208 WORDS, USING ONLY 1 AO INTEGRAL PASS EACH ADDITIONAL 40678 WORDS REDUCES PASS COUNT BY 1. MP2 ENERGY/GRADIENT TEI TRANSFORMATION # OF WORDS AVAILABLE = 1989895 # OF WORDS USED = 187209 # OF ORBITALS/PASS = 4 # OF INTEGRAL PASSES = 1 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 PASS # 1 TOOK 0.28 SECONDS. RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0413103059 E(1)= 0.0 E(2)= -0.2230764891 E(MP2)= -76.2643867950 DONE WITH -MP2- GRADIENT TEI TRANFORMATION 6164 NON-ZERO [AI|BJ] INTEGRALS WRITTEN TO FILE 9 ..... DONE WITH MP2 ENERGY ..... CPU TIME: STEP = 0.28 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00% -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 0.9658716 0.0000270 2 STRETCH 1 3 0.9658716 0.0000270 3 BEND 2 1 3 103.6706840 0.0000044 HESSIAN MATRIX IN INTERNAL COORDINATES UNITS ARE HARTREE/BOHR**2, HARTREE/RADIAN**2, OR HARTREE/BOHR*RADIAN 1 2 3 1 0.5375971 -0.0094271 0.0306895 2 -0.0094271 0.5375971 0.0306895 3 0.0306895 0.0306895 0.1588629 HESSIAN MATRIX IN INTERNAL COORDINATES UNITS ARE MILLIDYNE/ANGSTROM, MDYN-ANG/RADIAN**2, OR MDYN/RADIAN 1 2 3 1 8.3699239 -0.1467722 0.2528459 2 -0.1467722 8.3699239 0.2528459 3 0.2528459 0.2528459 0.6926112 THE HESSIAN MATRIX HAS BEEN PURIFIED --------------- ENERGY GRADIENT --------------- ATOM E'X E'Y E'Z 1 OXYGEN 0.000000000 0.000000000 0.000029643 2 HYDROGEN 0.000000000 -0.000022723 -0.000014822 3 HYDROGEN 0.000000000 0.000022723 -0.000014822 ------------------------------- CARTESIAN FORCE CONSTANT MATRIX ------------------------------- 1 2 OXYGEN HYDROGEN X Y Z X Y Z 1 OXYGEN X 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Y 0.000000 0.676308 0.000000 0.000000-0.338154-0.265764 Z 0.000000 0.000000 0.455902 0.000000-0.202321-0.227951 2 HYDROGEN X 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Y 0.000000-0.338154-0.202321 0.000000 0.366872 0.234042 Z 0.000000-0.265764-0.227951 0.000000 0.234042 0.218410 3 HYDROGEN X 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Y 0.000000-0.338154 0.202321 0.000000-0.028718 0.031721 Z 0.000000 0.265764-0.227951 0.000000-0.031721 0.009541 3 HYDROGEN X Y Z 3 HYDROGEN X 0.000000 0.000000 0.000000 Y 0.000000 0.366872-0.234042 Z 0.000000-0.234042 0.218410 ------------------------ DIPOLE DERIVATIVE TENSOR ------------------------ ATOM UX UY UZ OXYGEN D/DX 0.000000000 0.000000000 0.000000000 D/DY -0.000000046 -1.338312979 0.000000000 D/DZ 0.000000000 0.000000000 -1.605554688 HYDROGEN D/DX 0.000000000 0.000000000 0.000000000 D/DY 0.000000023 0.669156490 -0.345025844 D/DZ 0.000000018 0.525906199 0.802777344 HYDROGEN D/DX 0.000000000 0.000000000 0.000000000 D/DY 0.000000023 0.669156490 0.345025844 D/DZ -0.000000018 -0.525906199 0.802777344 THE DIPOLE DERIVATIVE MATRIX IS IN DEBYE/ANGSTROM -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ATOMIC WEIGHTS (AMU) 1 OXYGEN 15.99491 2 HYDROGEN 1.00782 3 HYDROGEN 1.00782 MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. ------------------------------------------------------------------------------- INTRINSIC VIBRATIONAL FREQUENCIES AND FORCE CONSTANTS FREQUENCIES AND FORCE CONSTANTS IN PARENTHESES SCALED BY 1.000 AND 1.000, RESP. ------------------------------------------------------------------------------- INTERNAL COORDINATE INTRINSIC FREQUENCIES (CM**-1) -------------------------------------------------- STR. 1 2 3867.9 (3867.9 ) STR. 1 3 3867.9 (3867.9 ) BEND 2 1 3 1625.2 (1625.2 ) -------------------------------------------------------------------- INTERNAL COORDINATE INTRINSIC FORCE CONSTANTS (HARTREES/BOHR**2) (MDYN/ANG) -------------------------------------------------------------------- STR. 1 2 0.5368 ( 0.5368) 8.357 ( 8.357) STR. 1 3 0.5368 ( 0.5368) 8.357 ( 8.357) ------------------------------------ TOTAL ENERGY DISTRIBUTION MATRIX M (VIBR. CONTRIBUTIONS SUM TO 100 %) ------------------------------------ PULAY AND TOROK, ACTA CHIM. ACAD. SCI. HUNG. 47, 273-297 (1966) 1 2 3 4 0.12813E-04 0.82284E-05 0.00000E+00 0.00000E+00 I I STR. 1 2 0.00000000 0.00000000 0.00000000 0.00000000 STR. 1 3 0.00000000 0.00000000 0.00000000 0.00000000 BEND 2 1 3 0.00000000 0.00000000 0.00000000 0.00000000 5 6 7 8 0.00000E+00 0.41029E-04 1623.2 3803.6 STR. 1 2 0.00000000 0.00000000 0.00028251 0.49971749 STR. 1 3 0.00000000 0.00000000 0.00028251 0.49971749 BEND 2 1 3 0.00000000 0.00000000 0.99943497 0.00056503 9 3931.9 STR. 1 2 0.50000000 STR. 1 3 0.50000000 BEND 2 1 3 0.00000000 ------------------------------------ NORMAL MODES IN INTERNAL COORDINATES ------------------------------------ 1 2 3 4 0.12813E-04 0.82284E-05 0.00000E+00 0.00000E+00 I I STR. 1 2 0.00000000 0.00000000 0.00000000 0.00000000 STR. 1 3 0.00000000 0.00000000 0.00000000 0.00000000 BEND 2 1 3 0.00000000 0.00000000 0.00000000 0.00000000 5 6 7 8 0.00000E+00 0.41029E-04 1623.2 3803.6 STR. 1 2 0.00000000 0.00000000 -0.04767660 0.71952537 STR. 1 3 0.00000000 0.00000000 -0.04767660 0.71952537 BEND 2 1 3 0.00000000 0.00000000 0.80126800 0.00683647 9 3931.9 STR. 1 2 0.73127685 STR. 1 3 -0.73127685 BEND 2 1 3 0.00000000 FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2 1 2 3 4 5 FREQUENCY: 0.00 0.00 0.00 0.00 0.00 INTENSITY: 0.00000 0.00000 0.00000 0.00000 0.00000 1 OXYGEN X 0.00000000 0.00000000 0.25003978 0.00000000 0.00000000 Y 0.01035293 -0.18398021 0.00000000 0.11916459 0.00000000 Z 0.16635889 0.03491841 0.00000000 0.12590061 0.00000000 2 HYDROGEN X 0.00000000 0.00000000 0.00000000 0.00000000 0.99611031 Y -0.12039253 -0.34130342 0.00000000 0.02021626 0.00000000 Z 0.33271778 0.23509451 0.00000000 0.25180122 0.00000000 3 HYDROGEN X 0.64157476 -0.34659127 0.00000000 -0.67162554 0.00000000 Y -0.12039253 -0.34130342 0.00000000 0.02021626 0.00000000 Z 0.00000000 -0.16525769 0.00000000 0.00000000 0.00000000 TRANS. SAYVETZ X 0.64659509 -0.34930335 3.99936370 -0.67688101 1.00390488 Y -0.07707504 -3.63069512 0.00000000 1.94677575 0.00000000 Z 2.99621675 0.62890010 0.00000000 2.26754053 0.00000000 TOTAL 3.06616056 3.70128021 3.99936370 3.06428520 1.00390488 ROT. SAYVETZ X -0.74517549 -0.89665375 0.00000000 -0.56394973 0.00000000 Y -0.64764935 0.34987288 0.50481442 0.67798465 -1.00554173 Z -0.92790765 0.50127391 0.00000000 0.97136999 1.44067134 TOTAL 1.35489807 1.08520713 0.50481442 1.31196880 1.75688590 6 7 8 9 FREQUENCY: 0.00 1623.18 3803.60 3931.92 INTENSITY: 0.00000 1.57837 0.09793 1.54943 1 OXYGEN X 0.00000000 0.00000000 0.00000000 0.00000000 Y -0.09922413 0.00000000 0.00000000 0.06721876 Z 0.10381446 -0.06764107 0.04920968 0.00000000 2 HYDROGEN X 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.28320620 -0.41437156 -0.56957360 -0.53340514 Z -0.38278512 0.53675629 -0.39049658 -0.41921594 3 HYDROGEN X -0.09701136 0.00000000 0.00000000 0.00000000 Y 0.28320620 0.41437156 0.56957360 -0.53340514 Z 0.59041405 0.53675629 -0.39049658 0.41921594 TRANS. SAYVETZ X -0.09777048 0.00000000 0.00000000 0.00000000 Y -1.01623646 0.00000000 0.00000000 0.00000000 Z 1.86975662 0.00000000 0.00000000 0.00000000 TOTAL 2.13032519 0.00000000 0.00000000 0.00000000 ROT. SAYVETZ X 2.17963758 0.00000000 0.00000000 0.00000000 Y 0.09792989 0.00000000 0.00000000 0.00000000 Z 0.14030724 0.00000000 0.00000000 0.00000000 TOTAL 2.18634315 0.00000000 0.00000000 0.00000000 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) 2.27707 4.15107 6.42813 THE ROTATIONAL SYMMETRY NUMBER IS 2.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 791.84718 434.36733 280.49949 THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.021321 HARTREE/MOLECULE 4679.346896 CM**-1/MOLECULE 13.378938 KCAL/MOL 55.977475 KJ/MOL Q LN Q ELEC. 1.00000E+00 0.000000 TRANS. 3.00431E+06 14.915558 ROT. 4.41186E+01 3.786881 VIB. 1.00040E+00 0.000397 TOT. 1.32598E+08 18.702836 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 0.000 0.000 0.000 0.000 TRANS. 3.718 6.197 -36.975 12.472 20.786 144.800 ROT. 3.718 3.718 -9.387 12.472 12.472 43.957 VIB. 55.985 55.985 55.976 0.202 0.202 0.029 TOTAL 63.422 65.901 9.614 25.146 33.460 188.786 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 0.000 0.000 0.000 0.000 TRANS. 0.889 1.481 -8.837 2.981 4.968 34.608 ROT. 0.889 0.889 -2.244 2.981 2.981 10.506 VIB. 13.381 13.381 13.379 0.048 0.048 0.007 TOTAL 15.158 15.751 2.298 6.010 7.997 45.121 ......END OF NORMAL COORDINATE ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 98.6 SECONDS ( 1.6 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 98.6 SECONDS ( 1.6 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00% 213495 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY 20:00:38 LT 22-MAR-2001