----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:30:29 EDT 2013 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sdb1 709627400 192521844 480476956 29% /mnt/disk2 GAMESS temporary binary files will be written to /mnt/disk2/nikita/scr GAMESS supplementary output files will be written to /mnt/disk2/nikita/scr Copying input file exam39.inp to your run's scratch directory... cp tests/standard/exam39.inp /mnt/disk2/nikita/scr/exam39.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam39 -ddi 1 1 PaulDirac -scr /mnt/disk2/nikita/scr Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /mnt/disk2/nikita/gamess/gamess.00.x exam39 ****************************************************** * GAMESS VERSION = 1 MAY 2013 (R1) * * 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) * **************** 64 BIT INTEL VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, WEI LI, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI NANJING UNIVERSITY: SHUHUA LI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Thu Jun 20 13:30:29 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM 39. INPUT CARD>! The non-resonant Raman and hyper-Raman spectra of CH4 INPUT CARD>! INPUT CARD>! This run generates results similar to four published papers, INPUT CARD>! although the basis set in this test is much smaller. This INPUT CARD>! run (3-21G) can be run in a few seconds, making it suitable INPUT CARD>! for a GAMESS test input, but not for publishable results. INPUT CARD>! INPUT CARD>! The basis set for polarizabilities should be large, and have INPUT CARD>! appreciable diffuse character. Good choices are the Sadlej INPUT CARD>! basis set named POL, or augmented-cc-pVDZ (GBASIS=ACCD). INPUT CARD>! The 3-21G run takes 10 seconds on a certain computer, short INPUT CARD>! enough to be a test case, whereas ACCD takes 1217 seconds. INPUT CARD>! INPUT CARD>! dAlpha/dx and dBeta/dX are computed by iterative and non- INPUT CARD>! iterative means, to be sure that they get the same results. INPUT CARD>! INPUT CARD>! The log file contains the following things, in this order. INPUT CARD>! Search on the phrase "procedure to xcompute", with no x, for INPUT CARD>! Iterative procedure to xcompute Alpha(-0.04; 0.04) INPUT CARD>! Iterative procedure to xcompute dAlphadX(-0.04; 0.04) INPUT CARD>! Non-Iterative procedure to xcompute dAlphadX(-0.04; 0.04) INPUT CARD>! Non-Iterative procedure to xcompute Mu INPUT CARD>! Iterative procedure to xcompute Beta(-0.08; 0.04, 0.04) INPUT CARD>! Iterative procedure to xcompute dBetadX(-0.08; 0.04, 0.04) INPUT CARD>! Iterative procedure to xcompute Alpha( 0.08;-0.08) INPUT CARD>! Iterative procedure to xcompute Beta( 0.04;-0.08, 0.04) INPUT CARD>! Non-Iterative procedure to xcompute dBetadX(-0.08; 0.04, 0.04) INPUT CARD>! Iterative procedure to xcompute Beta( 0.00;-0.04, 0.04) INPUT CARD>! Non-Iterative procedure to xcompute d2AlphadX2(-0.04; 0.04) INPUT CARD>! Iterative procedure to xcompute Gamma( 0.00;-0.08, 0.04,0.04) INPUT CARD>! Iterative procedure to xcompute dAlphadX( 0.08;-0.08) INPUT CARD>! Non-Iterative procedure to xcompute d2BetadX2(-0.08; 0.04, 0.04) INPUT CARD>! INPUT CARD>! ================================================================== INPUT CARD>! A. Table 3 in paper number 1, INPUT CARD>! O.Quinet, B.Champagne JCP 115,2481(2002) INPUT CARD>! can be compared to the results from this run, of: INPUT CARD>! INPUT CARD>! Alpha tensor [in au]( -0.040000; 0.040000) INPUT CARD>! x y z INPUT CARD>! x. 11.502812 -0.000000 0.000000 INPUT CARD>! y. -0.000000 11.502812 -0.000000 INPUT CARD>! z. 0.000000 -0.000000 11.502811 INPUT CARD>! INPUT CARD>! Mean : 11.502812 INPUT CARD>! Anisotropy : 0.000000 INPUT CARD>! INPUT CARD>! as well as INPUT CARD>! 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N21 IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- methane RHF THE POINT GROUP OF THE MOLECULE IS TD THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 0.0000000000 0.0000000000 0.0000000000 H 1.0 1.1814940595 -1.1814940595 -1.1814940595 H 1.0 -1.1814940595 1.1814940595 -1.1814940595 H 1.0 -1.1814940595 -1.1814940595 1.1814940595 H 1.0 1.1814940595 1.1814940595 1.1814940595 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 H 3 H 4 H 5 H 1 C 0.0000000 1.0829124 * 1.0829124 * 1.0829124 * 1.0829124 * 2 H 1.0829124 * 0.0000000 1.7683886 * 1.7683886 * 1.7683886 * 3 H 1.0829124 * 1.7683886 * 0.0000000 1.7683886 * 1.7683886 * 4 H 1.0829124 * 1.7683886 * 1.7683886 * 0.0000000 1.7683886 * 5 H 1.0829124 * 1.7683886 * 1.7683886 * 1.7683886 * 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 PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) C 1 S 1 172.2560000 0.061766907377 1 S 2 25.9109000 0.358794042852 1 S 3 5.5333500 0.700713083689 2 L 4 3.6649800 -0.395895162119 0.236459946619 2 L 5 0.7705450 1.215834355681 0.860618805716 3 L 6 0.1958570 1.000000000000 1.000000000000 H 10 S 7 5.4471780 0.156284978695 10 S 8 0.8245472 0.904690876670 11 S 9 0.1831916 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 11 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 17 NUMBER OF ELECTRONS = 10 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 5 TOTAL NUMBER OF ATOMS = 5 THE NUCLEAR REPULSION ENERGY IS 13.5233238590 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=TDHFX EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= 0 NOSYM = 1 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 3.00 MINUTES, OR 0.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 17 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = T AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 1, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 17 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 5.3 SECONDS, CPU UTILIZATION IS 0.19% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 5845 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A 3=A 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 5.3 SECONDS, CPU UTILIZATION IS 0.19% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 5.3 SECONDS, CPU UTILIZATION IS 0.38% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 13.5233238590 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 2.00E-06 SOSCF WILL OPTIMIZE 60 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 46989 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 SCHWARZ INEQUALITY OVERHEAD: 153 INTEGRALS, T= 0.00 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -39.9090375300 -39.9090375300 0.391633414 0.000000000 10695 0 ---------------START SECOND ORDER SCF--------------- 2 1 0 -39.9738821375 -0.0648446075 0.078617675 0.026603901 10695 0 3 2 0 -39.9765371528 -0.0026550153 0.029567181 0.010395786 10695 0 4 3 0 -39.9768721550 -0.0003350021 0.003809533 0.001630197 10695 0 5 4 0 -39.9768774593 -0.0000053044 0.000234384 0.000171971 10695 0 6 5 0 -39.9768775554 -0.0000000961 0.000120161 0.000018108 10695 0 7 6 0 -39.9768775598 -0.0000000044 0.000012337 0.000007930 10695 0 8 7 0 -39.9768775599 -0.0000000001 0.000000400 0.000000801 10695 0 9 8 0 -39.9768775599 0.0000000000 0.000000095 0.000000035 10650 45 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.0 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -39.9768775599 AFTER 9 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.1445 -0.9459 -0.5448 -0.5448 -0.5448 A A A A A 1 C 1 S 0.987093 -0.208906 0.000000 0.000000 0.000000 2 C 1 S 0.099357 0.202441 0.000000 0.000000 0.000000 3 C 1 X 0.000000 0.000000 0.368298 -0.066847 -0.010558 4 C 1 Y 0.000000 0.000000 -0.036409 -0.244961 0.280877 5 C 1 Z 0.000000 0.000000 0.057047 0.275225 0.247427 6 C 1 S -0.072302 0.613410 0.000000 0.000000 0.000000 7 C 1 X 0.000000 0.000000 0.304903 -0.055341 -0.008741 8 C 1 Y 0.000000 0.000000 -0.030142 -0.202796 0.232530 9 C 1 Z 0.000000 0.000000 0.047228 0.227851 0.204838 10 H 2 S -0.000557 0.122966 0.147833 -0.041294 -0.229136 11 H 2 S 0.014107 0.021810 0.138372 -0.038651 -0.214471 12 H 3 S -0.000557 0.122966 -0.196349 -0.192770 0.018713 13 H 3 S 0.014107 0.021810 -0.183782 -0.180433 0.017516 14 H 4 S -0.000557 0.122966 -0.116869 0.249620 -0.009734 15 H 4 S 0.014107 0.021810 -0.109389 0.233644 -0.009111 16 H 5 S -0.000557 0.122966 0.165385 -0.015556 0.220157 17 H 5 S 0.014107 0.021810 0.154800 -0.014560 0.206067 6 7 8 9 10 0.2967 0.3526 0.3526 0.3526 0.9231 A A A A A 1 C 1 S -0.179057 0.000000 0.000000 0.000000 0.000000 2 C 1 S 0.041703 0.000000 0.000000 0.000000 0.000000 3 C 1 X 0.000000 0.266068 -0.016047 -0.032377 -0.215234 4 C 1 Y 0.000000 0.034638 0.044722 0.262484 0.078304 5 C 1 Z 0.000000 0.010294 0.264273 -0.046386 -0.713171 6 C 1 S 2.531467 0.000000 0.000000 0.000000 0.000000 7 C 1 X 0.000000 1.419471 -0.085608 -0.172733 0.360286 8 C 1 Y 0.000000 0.184796 0.238594 1.400353 -0.131074 9 C 1 Z 0.000000 0.054917 1.409897 -0.247467 1.193797 10 H 2 S 0.005201 -0.039417 0.057938 0.044291 0.211013 11 H 2 S -0.955554 -0.862106 1.267190 0.968694 -0.004988 12 H 3 S 0.005201 0.043087 0.036274 -0.060827 0.506223 13 H 3 S -0.955554 0.942368 0.793370 -1.330367 -0.011967 14 H 4 S 0.005201 0.051766 -0.041995 0.049284 -0.289762 15 H 4 S -0.955554 1.132186 -0.918486 1.077917 0.006850 16 H 5 S 0.005201 -0.055435 -0.052218 -0.032748 -0.427474 17 H 5 S -0.955554 -1.212447 -1.142074 -0.716245 0.010105 11 12 13 14 15 0.9231 0.9231 1.3333 1.3590 1.3590 A A A A A 1 C 1 S 0.000000 0.000000 0.129921 0.000000 0.000000 2 C 1 S 0.000000 0.000000 -0.137913 0.000000 0.000000 3 C 1 X -0.033103 -0.716693 0.000000 0.210191 -0.369536 4 C 1 Y -0.744863 0.010889 0.000000 -0.836344 -0.111061 5 C 1 Z -0.071793 0.217493 0.000000 -0.019719 0.771459 6 C 1 S 0.000000 0.000000 -0.318439 0.000000 0.000000 7 C 1 X 0.055412 1.199692 0.000000 -0.239121 0.420398 8 C 1 Y 1.246846 -0.018227 0.000000 0.951455 0.126347 9 C 1 Z 0.120176 -0.364067 0.000000 0.022433 -0.877639 10 H 2 S 0.394009 -0.475230 0.671256 -0.667601 0.644860 11 H 2 S -0.009314 0.011234 -0.248259 1.009220 -0.974842 12 H 3 S -0.321807 0.256498 0.671256 0.642908 0.321189 13 H 3 S 0.007607 -0.006063 -0.248259 -0.971891 -0.485544 14 H 4 S 0.355099 0.464280 0.671256 -0.379700 -0.783936 15 H 4 S -0.008394 -0.010975 -0.248259 0.573996 1.185084 16 H 5 S -0.427301 -0.245547 0.671256 0.404393 -0.182113 17 H 5 S 0.010101 0.005805 -0.248259 -0.611325 0.275303 16 17 1.3590 1.9559 A A 1 C 1 S 0.000000 -0.016351 2 C 1 S 0.000000 -2.003212 3 C 1 X 0.750535 0.000000 4 C 1 Y 0.179539 0.000000 5 C 1 Z 0.385361 0.000000 6 C 1 S 0.000000 3.925717 7 C 1 X -0.853836 0.000000 8 C 1 Y -0.204250 0.000000 9 C 1 Z -0.438400 0.000000 10 H 2 S -0.116230 -0.140991 11 H 2 S 0.175706 -0.776487 12 H 3 S 0.598793 -0.140991 13 H 3 S -0.905201 -0.776487 14 H 4 S 0.341055 -0.140991 15 H 4 S -0.515577 -0.776487 16 H 5 S -0.823618 -0.140991 17 H 5 S 1.245072 -0.776487 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 5.4 SECONDS, CPU UTILIZATION IS 1.12% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -79.5507088818 TWO ELECTRON ENERGY = 26.0505074629 NUCLEAR REPULSION ENERGY = 13.5233238590 ------------------ TOTAL ENERGY = -39.9768775599 ELECTRON-ELECTRON POTENTIAL ENERGY = 26.0505074629 NUCLEUS-ELECTRON POTENTIAL ENERGY = -119.4385489281 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 13.5233238590 ------------------ TOTAL POTENTIAL ENERGY = -79.8647176062 TOTAL KINETIC ENERGY = 39.8878400463 VIRIAL RATIO (V/T) = 2.0022321969 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.988736 1.500097 1.101712 1.101712 1.101712 2 0.002816 0.124976 0.193573 0.015103 0.465040 3 0.002816 0.124976 0.341473 0.329141 0.003102 4 0.002816 0.124976 0.120976 0.551900 0.000839 5 0.002816 0.124976 0.242265 0.002143 0.429307 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.98738 1.97689 2 C 1 S 0.35953 0.41494 3 C 1 X 0.54609 0.51047 4 C 1 Y 0.54609 0.51047 5 C 1 Z 0.54609 0.51047 6 C 1 S 1.14192 0.59804 7 C 1 X 0.55562 0.61945 8 C 1 Y 0.55562 0.61945 9 C 1 Z 0.55562 0.61945 10 H 2 S 0.47051 0.46492 11 H 2 S 0.33100 0.44018 12 H 3 S 0.47051 0.46492 13 H 3 S 0.33100 0.44018 14 H 4 S 0.47051 0.46492 15 H 4 S 0.33100 0.44018 16 H 5 S 0.47051 0.46492 17 H 5 S 0.33100 0.44018 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 5.3106506 2 0.3708295 0.5078430 3 0.3708295 -0.0257215 0.5078430 4 0.3708295 -0.0257215 -0.0257215 0.5078430 5 0.3708295 -0.0257215 -0.0257215 -0.0257215 0.5078430 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.793968 -0.793968 6.379616 -0.379616 2 H 0.801508 0.198492 0.905096 0.094904 3 H 0.801508 0.198492 0.905096 0.094904 4 H 0.801508 0.198492 0.905096 0.094904 5 H 0.801508 0.198492 0.905096 0.094904 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 C 3.49 3.31 0.00 0.00 0.00 0.00 0.00 6.79 2 H 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.80 3 H 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.80 4 H 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.80 5 H 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.80 ------------------------------- 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 1.083 0.934 1 3 1.083 0.934 1 4 1.083 0.934 1 5 1.083 0.934 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.735 3.735 0.000 2 H 0.920 0.920 0.000 3 H 0.920 0.920 0.000 4 H 0.920 0.920 0.000 5 H 0.920 0.920 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 5.4 SECONDS, CPU UTILIZATION IS 1.30% ******************************************************************************** * * * eXtended Time Dependent Package by * * * * B. Champagne, B. Kirtman and O. Quinet * * * * The used algorithms are given in the following references : * * dAlpha/dX : O. Quinet and B. Champagne, J. Chem. Phys. 115, p.6293(2001). * * d2Alpha/dX2 : O. Quinet, B. Champagne, and B. Kirtman, * * J. Comp. Chem. 22, p.1920(2001). * * dBeta/dX : O. Quinet and B. Champagne, J. Chem. Phys. 117, p.2481(2002). * * d2Beta/dX2 : O. Quinet, B. Champagne, and B. Kirtman, * * J. Chem. Phys. 118, p.505(2003). * * * * Add references in your work to these papers. * * * ******************************************************************************** $TDHFX Parameters:begin $TDHFX : read keyword = [FREQ2 ] --------------------------------- HESSIAN MATRIX CONTROL PARAMETERS --------------------------------- METHOD=ANALYTIC NVIB = 2 VIBSIZ= 0.01000 RDHESS= F PURIFY= F PRTIFC= F VIBANL= F DECOMP= F PROJCT= F SCLFAC= 1.00000 PRTSCN= F NPRT = 0 PULCOR= F NPUN = 0 REDOVB= T ------------------------------ CPHF RESPONSE SOLUTION OPTIONS ------------------------------ POLAR = F NWORD = 0 CPHF =AO --------------------------------------------- 1ST AND 2ND INTEGRAL DERIVATIVE CONTRIBUTIONS --------------------------------------------- TDHFX:svgFDD:begin 153 135 TDHFX:svgFDD:end TDHFX:svgSDD:begin 153 135 TDHFX:svgSDD:end ...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 5.4 SECONDS, CPU UTILIZATION IS 1.48% ---------------------------------------------- TWO ELECTRON INTEGRAL DERIVATIVE CONTRIBUTIONS ---------------------------------------------- 11151 WORDS REQUIRED, 1000000 WORDS AVAILABLE THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF DERIVATIVE INTEGRAL BLOCKS COMPUTED WAS 2166 STEP CPU TIME = 0.20 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 5.6 SECONDS, CPU UTILIZATION IS 5.00% ...... END OF 2-ELECTRON GRAD+HESS+FOCKDER ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 5.7 SECONDS, CPU UTILIZATION IS 4.91% ------------------------------------------- COUPLED-PERTURBED CLOSED SHELL HARTREE-FOCK ------------------------------------------- THE CPHF HAS 60 INDEPENDENT ORBITAL ROTATIONS. SOLVING FOR 15 NUCLEAR RESPONSES AND 0 ELECTRIC FIELD RESPONSES -FA- WILL USE 2187 WORDS, -TA- WILL USE 5915 WORDS, -FCK- WILL USE 81673 WORDS, -WXY- AND -YA- WILL USE 54794 WORDS, THERE ARE 1000000 WORDS OF REPLICATED MEMORY AVAILABLE. module TDHFX svgGa1 TIME FOR -FA- = 0.000 module TDHFX svgSa TIME FOR -TA- = 0.000 TIME FOR -FCK- = 0.000 PRECONDITIONED CONJUGATE GRADIENT SOLVER CONV. TOLERANCE=5.00E-05 MAXIMUM RESPONSES NONZERO BLOCKS ITER RESPONSE ERROR IMPROVED AO INTEGRALS SKIPPED 1 2.44241E-01 15 10695 0 2 9.02036E-02 15 10695 0 3 1.00152E-02 15 10695 0 4 7.46084E-04 15 10695 0 5 9.54056E-05 15 10695 0 6 1.34298E-05 12 10695 0 THE CPHF HAS CONVERGED AFTER 6 ITERATIONS. IT REQUIRED 87 FOCK-LIKE BUILDS TO FIND THE 15 SYMMETRY UNIQUE RESPONSES. module TDHFX svgGa2:begin 60 5 12 153 17 17 15 svgGa2:end TIME FOR -YA- = 0.040 ...... DONE WITH CPHF CONTRIBUTIONS ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 5.8 SECONDS, CPU UTILIZATION IS 5.54% --------------- ENERGY GRADIENT --------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.000000000 0.000000000 0.000000000 2 H 0.000004559 -0.000004559 -0.000004559 3 H -0.000004559 0.000004559 -0.000004559 4 H -0.000004559 -0.000004559 0.000004559 5 H 0.000004559 0.000004559 0.000004559 ------------------------------- CARTESIAN FORCE CONSTANT MATRIX ------------------------------- 1 2 C H X Y Z X Y Z 1 C X 0.611056 0.000000 0.000000-0.152764 0.094595 0.094595 Y 0.000000 0.611056 0.000000 0.094595-0.152764-0.094595 Z 0.000000 0.000000 0.611056 0.094595-0.094595-0.152764 2 H X-0.152764 0.094595 0.094595 0.163308-0.106752-0.106752 Y 0.094595-0.152764-0.094595-0.106752 0.163308 0.106752 Z 0.094595-0.094595-0.152764-0.106752 0.106752 0.163308 3 H X-0.152764 0.094595-0.094595-0.013325 0.012157-0.014145 Y 0.094595-0.152764 0.094595 0.012157-0.013325 0.014145 Z-0.094595 0.094595-0.152764 0.014145-0.014145 0.016106 4 H X-0.152764-0.094595 0.094595-0.013325-0.014145 0.012157 Y-0.094595-0.152764 0.094595 0.014145 0.016106-0.014145 Z 0.094595 0.094595-0.152764 0.012157 0.014145-0.013325 5 H X-0.152764-0.094595-0.094595 0.016106 0.014145 0.014145 Y-0.094595-0.152764-0.094595-0.014145-0.013325-0.012157 Z-0.094595-0.094595-0.152764-0.014145-0.012157-0.013325 3 4 H H X Y Z X Y Z 3 H X 0.163308-0.106752 0.106752 0.016106-0.014145 0.014145 Y-0.106752 0.163308-0.106752 0.014145-0.013325 0.012157 Z 0.106752-0.106752 0.163308-0.014145 0.012157-0.013325 4 H X 0.016106 0.014145-0.014145 0.163308 0.106752-0.106752 Y-0.014145-0.013325 0.012157 0.106752 0.163308-0.106752 Z 0.014145 0.012157-0.013325-0.106752-0.106752 0.163308 5 H X-0.013325-0.014145-0.012157-0.013325-0.012157-0.014145 Y 0.014145 0.016106 0.014145-0.012157-0.013325-0.014145 Z-0.012157-0.014145-0.013325 0.014145 0.014145 0.016106 5 H X Y Z 5 H X 0.163308 0.106752 0.106752 Y 0.106752 0.163308 0.106752 Z 0.106752 0.106752 0.163308 ------------------------ ---------------- DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM) ------------------------ ---------------- ATOM MU-X MU-Y MU-Z C D/DX -0.106894755 0.000000000 0.000000000 D/DY 0.000000000 -0.106894755 0.000000000 D/DZ 0.000000000 0.000000000 -0.106894755 H D/DX 0.026722033 0.390625240 0.390625240 D/DY 0.390625240 0.026722033 -0.390625240 D/DZ 0.390625240 -0.390625240 0.026722033 H D/DX 0.026722033 0.390625240 -0.390625240 D/DY 0.390625240 0.026722033 0.390625240 D/DZ -0.390625240 0.390625240 0.026722033 H D/DX 0.026722033 -0.390625240 0.390625240 D/DY -0.390625240 0.026722033 0.390625240 D/DZ 0.390625240 0.390625240 0.026722033 H D/DX 0.026722033 -0.390625240 -0.390625240 D/DY -0.390625240 0.026722033 -0.390625240 D/DZ -0.390625240 -0.390625240 0.026722033 -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ATOMIC WEIGHTS (AMU) 1 C 12.00000 2 H 1.00782 3 H 1.00782 4 H 1.00782 5 H 1.00782 MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. ANALYZING SYMMETRY OF NORMAL MODES... FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2, REDUCED MASSES IN AMU. 1 2 3 4 5 FREQUENCY: 0.00 0.00 0.00 10.15 10.15 SYMMETRY: A A A A A REDUCED MASS: 3.20626 3.20626 3.20626 1.00782 1.00782 IR INTENSITY: 0.00000 0.00000 0.00000 0.00000 0.00000 1 C X -0.00019370 0.00116516 0.24975300 0.00000000 0.00000000 Y 0.00000326 0.24975308 -0.00116516 0.00000000 0.00000000 Z 0.24975572 -0.00000236 0.00019371 0.00000000 0.00000000 2 H X -0.00019363 0.00116522 0.24975312 0.31074503 0.09202618 Y 0.00000320 0.24975320 -0.00116509 0.37343704 -0.31473510 Z 0.24975584 -0.00000242 0.00019377 -0.06269201 0.40676127 3 H X -0.00019376 0.00116522 0.24975312 0.09696448 0.45037354 Y 0.00000332 0.24975320 -0.00116509 0.15965649 0.04361227 Z 0.24975584 -0.00000230 0.00019365 0.06269201 -0.40676127 4 H X -0.00019363 0.00116510 0.24975312 -0.09696448 -0.45037354 Y 0.00000332 0.24975320 -0.00116522 -0.37343704 0.31473510 Z 0.24975584 -0.00000229 0.00019377 -0.47040152 -0.13563845 5 H X -0.00019376 0.00116510 0.24975312 -0.31074503 -0.09202618 Y 0.00000320 0.24975320 -0.00116522 -0.15965649 -0.04361227 Z 0.24975584 -0.00000242 0.00019365 0.47040152 0.13563845 TRANS. SAYVETZ X -0.00310520 0.01867900 4.00386581 0.00000000 0.00000000 Y 0.00005228 4.00386702 -0.01867896 0.00000000 0.00000000 Z 4.00390938 -0.00003779 0.00310541 0.00000000 0.00000000 TOTAL 4.00391059 4.00391059 4.00391059 0.00000000 0.00000000 ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 2.53910157 -1.29134635 Y 0.00000000 0.00000000 0.00000000 -1.94190284 -2.58342654 Z 0.00000000 0.00000000 0.00000000 1.01822757 -1.70679310 TOTAL 0.00000000 0.00000000 0.00000000 3.35481904 3.35481904 6 7 8 9 10 FREQUENCY: 10.15 1520.35 1520.35 1520.35 1739.79 SYMMETRY: A A A A A REDUCED MASS: 1.00783 1.18214 1.18214 1.18214 1.00783 IR INTENSITY: 0.00000 0.50327 0.50327 0.50327 0.00000 1 C X 0.00000000 0.00071265 -0.00359617 0.11576505 0.00000000 Y 0.00000000 0.00015642 0.11576717 0.00359528 0.00000000 Z 0.00000000 0.11582079 -0.00013422 -0.00071717 0.00000000 2 H X -0.37818996 -0.21365977 -0.20020574 -0.34984798 0.21600909 Y -0.09770125 0.20948763 -0.33829023 -0.22316161 -0.19038199 Z -0.28048871 -0.34577887 0.21811413 -0.20245899 0.40639108 3 H X 0.18926304 0.20884644 -0.20069537 -0.35246416 -0.21600909 Y 0.46975176 -0.21301858 -0.33780060 -0.22054543 0.19038199 Z 0.28048871 -0.34374978 -0.21731506 0.20672858 0.40639108 4 H X -0.18926304 -0.21308916 0.22210486 -0.33673266 -0.21600909 Y 0.09770125 -0.21041887 -0.35091919 0.20175745 -0.19038199 Z -0.09156179 -0.34634949 -0.20419647 -0.21557431 -0.40639108 5 H X 0.37818996 0.20941705 0.22161523 -0.33934884 0.21600909 Y -0.46975176 0.21208734 -0.35140882 0.19914128 0.19038199 Z 0.09156179 -0.34317916 0.20499554 0.21984389 -0.40639108 TRANS. SAYVETZ X 0.00000000 0.00000001 -0.00000003 0.00000107 0.00000000 Y 0.00000000 0.00000000 0.00000107 0.00000003 0.00000000 Z 0.00000000 0.00000108 0.00000000 -0.00000001 0.00000000 TOTAL 0.00000000 0.00000108 0.00000108 0.00000108 0.00000000 ROT. SAYVETZ X 1.77206056 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.89985080 0.00000000 0.00000000 0.00000000 0.00000000 Z -2.70275429 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 3.35481904 0.00000000 0.00000000 0.00000000 0.00000000 11 12 13 14 15 FREQUENCY: 1739.79 3186.67 3280.02 3280.02 3280.02 SYMMETRY: A A A A A REDUCED MASS: 1.00783 1.00782 1.09891 1.09891 1.09891 IR INTENSITY: 0.00000 0.00000 0.71175 0.71175 0.71175 1 C X 0.00000000 0.00000000 -0.00500321 0.03246899 0.08038109 Y 0.00000000 0.00000000 -0.00555100 0.08022963 -0.03275332 Z 0.00000000 0.00000000 -0.08651324 -0.00702556 -0.00254700 2 H X -0.34454709 0.28755228 -0.28385419 0.14089558 -0.35382008 Y -0.35934291 -0.28755228 0.28102272 -0.11066085 0.36659763 Z 0.01479582 -0.28755228 0.25930221 -0.13406963 0.37470137 3 H X 0.34454709 -0.28755228 0.27761450 0.18649126 -0.33729010 Y 0.35934291 0.28755228 -0.28044597 -0.15625654 0.35006766 Z 0.01479582 -0.28755228 0.25574703 0.17589569 -0.35953801 4 H X 0.34454709 -0.28755228 -0.24782834 -0.37979262 -0.14125188 Y -0.35934291 -0.28755228 -0.24797530 -0.36697942 -0.17160352 Z -0.01479582 0.28755228 0.22327636 0.38661857 0.16213317 5 H X -0.34454709 0.28755228 0.31364035 -0.33419693 -0.12472191 Y 0.35934291 0.28755228 0.31349339 -0.32138373 -0.15507355 Z -0.01479582 0.28755228 0.29177288 -0.34479251 -0.14696981 TRANS. SAYVETZ X 0.00000000 0.00000000 0.00000000 -0.00000003 -0.00000007 Y 0.00000000 0.00000000 0.00000000 -0.00000007 0.00000003 Z 0.00000000 0.00000000 0.00000008 0.00000001 0.00000000 TOTAL 0.00000000 0.00000000 0.00000008 0.00000008 0.00000008 ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00000000 0.00000000 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) MODE FREQ(CM**-1) SYMMETRY RED. MASS IR INTENS. 1 0.003 A 3.206258 0.000000 2 0.004 A 3.206258 0.000000 3 0.004 A 3.206258 0.000000 4 10.146 A 1.007825 0.000000 5 10.146 A 1.007825 0.000000 6 10.146 A 1.007825 0.000000 7 1520.345 A 1.182144 0.503266 8 1520.345 A 1.182144 0.503266 9 1520.345 A 1.182144 0.503266 10 1739.787 A 1.007825 0.000000 11 1739.787 A 1.007825 0.000000 12 3186.666 A 1.007825 0.000000 13 3280.017 A 1.098908 0.711747 14 3280.017 A 1.098908 0.711747 15 3280.017 A 1.098908 0.711747 ------------------------------- 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) 11.25481 11.25481 11.25481 THE ROTATIONAL SYMMETRY NUMBER IS 1.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 160.20600 160.20600 160.20600 THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.047995 HARTREE/MOLECULE 10533.663956 CM**-1/MOLECULE 30.117287 KCAL/MOL 126.010728 KJ/MOL Q LN Q ELEC. 1.00000E+00 0.000000 TRANS. 2.52294E+06 14.740935 ROT. 4.27414E+02 6.057753 VIB. 1.00241E+00 0.002406 TOT. 1.08094E+09 20.801095 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 -36.542 12.472 20.786 143.348 ROT. 3.718 3.718 -15.017 12.472 12.472 62.838 VIB. 126.056 126.056 126.005 1.141 1.141 0.171 TOTAL 133.493 135.971 74.446 26.085 34.399 206.357 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 44.978 J/MOL 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 -8.734 2.981 4.968 34.261 ROT. 0.889 0.889 -3.589 2.981 2.981 15.019 VIB. 30.128 30.128 30.116 0.273 0.273 0.041 TOTAL 31.905 32.498 17.793 6.234 8.222 49.321 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 10.750 CAL/MOL TDHFX : svgFNM 15 15 ......END OF NORMAL COORDINATE ANALYSIS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 5.8 SECONDS, CPU UTILIZATION IS 5.54% $TDHFX : read keyword = [DADX ] TDHFX:MakeHf():begin TDHFX:MakeHf():end STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 5.8 SECONDS, CPU UTILIZATION IS 5.70% Iterative procedure to compute Alpha( -0.040000; 0.040000) OLIX:TDHFCycleX MAXITER= 100 TOLERANCE= 0.100000E-04 ACCELERATION METHOD=DIIS 3 parameters to solve of size 120 OMEGA= 0.400000E-01 ..... INITIATING DIIS PROCEDURE ..... OLIX ITER 1: 3 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.258469E+00 OLIX ITER 2: 3 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.135745E+00 OLIX ITER 3: 3 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.113229E-01 OLIX ITER 4: 3 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.160175E-02 OLIX ITER 5: 3 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.314007E-03 Field direction y converged within 0.961372E-05 Field direction z converged within 0.967924E-05 OLIX ITER 6: 1 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.107078E-04 Field direction x converged within 0.149548E-05 OLIX ITER 7: 0 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.149548E-05 Alpha tensor [in au]( -0.040000; 0.040000) x y z x. 11.502811 0.000000 0.000000 y. 0.000000 11.502812 0.000000 z. 0.000000 0.000000 11.502812 Mean : 11.502811 Anisotropy : 0.000000 STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 5.8 SECONDS, CPU UTILIZATION IS 6.19% TDHFX:MakeHfa():begin TDHFX:MakeHfa():end STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 5.8 SECONDS, CPU UTILIZATION IS 6.36% module TDHFX GetDJKa: 3 STEP CPU TIME = 0.15 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 6.0 SECONDS, CPU UTILIZATION IS 8.71% Iterative procedure to compute dAlphadX( -0.040000; 0.040000) OLIX:TDHFCycleX MAXITER= 100 TOLERANCE= 0.100000E-04 ACCELERATION METHOD=DIIS 45 parameters to solve of size 120 OMEGA= 0.400000E-01 ..... INITIATING DIIS PROCEDURE ..... OLIX ITER 1: 45 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.506684E+00 OLIX ITER 2: 45 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.144531E+00 OLIX ITER 3: 45 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.728728E-01 OLIX ITER 4: 45 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.652794E-02 OLIX ITER 5: 45 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.596611E-03 OLIX ITER 6: 45 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.861538E-04 Field direction y coord. 1x converged within 0.875303E-06 Field direction z coord. 1x converged within 0.892182E-06 Field direction x coord. 1y converged within 0.848156E-06 Field direction y coord. 1y converged within 0.809674E-05 Field direction z coord. 1y converged within 0.100456E-05 Field direction x coord. 1z converged within 0.766110E-06 Field direction y coord. 1z converged within 0.100456E-05 Field direction z coord. 1z converged within 0.800982E-05 Field direction x coord. 2x converged within 0.837312E-05 Field direction y coord. 2x converged within 0.689656E-05 Field direction z coord. 2x converged within 0.719213E-05 Field direction x coord. 2y converged within 0.830615E-05 Field direction y coord. 2y converged within 0.978593E-05 Field direction z coord. 2y converged within 0.724862E-05 Field direction x coord. 2z converged within 0.828107E-05 Field direction y coord. 2z converged within 0.707420E-05 Field direction z coord. 2z converged within 0.941770E-05 Field direction x coord. 3x converged within 0.979044E-05 Field direction y coord. 3x converged within 0.709114E-05 Field direction z coord. 3x converged within 0.699900E-05 Field direction x coord. 3y converged within 0.733249E-05 Field direction y coord. 3y converged within 0.832817E-05 Field direction z coord. 3y converged within 0.675011E-05 Field direction x coord. 3z converged within 0.735518E-05 Field direction y coord. 3z converged within 0.685772E-05 Field direction z coord. 3z converged within 0.866133E-05 Field direction x coord. 4x converged within 0.802822E-05 Field direction y coord. 4x converged within 0.782704E-05 Field direction z coord. 4x converged within 0.769192E-05 Field direction x coord. 4y converged within 0.875582E-05 Field direction y coord. 4y converged within 0.998896E-05 Field direction z coord. 4y converged within 0.782549E-05 Field direction x coord. 4z converged within 0.877852E-05 Field direction y coord. 4z converged within 0.798331E-05 Field direction x coord. 5x converged within 0.888586E-05 Field direction y coord. 5x converged within 0.684536E-05 Field direction z coord. 5x converged within 0.671099E-05 Field direction x coord. 5y converged within 0.808135E-05 Field direction y coord. 5y converged within 0.952362E-05 Field direction z coord. 5y converged within 0.692954E-05 Field direction x coord. 5z converged within 0.805626E-05 Field direction y coord. 5z converged within 0.675511E-05 Field direction z coord. 5z converged within 0.915539E-05 OLIX ITER 7: 2 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.110426E-04 Field direction x coord. 1x converged within 0.134120E-05 Field direction z coord. 4z converged within 0.726042E-06 OLIX ITER 8: 0 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.134120E-05 Alpha derivatives [in au]( -0.040000; 0.040000) param. 1:dx( 1) x y z x. 0.000000 0.000000 0.000000 y. 0.000000 0.000000 -4.341380 z. 0.000000 -4.341380 0.000000 param. 2:dy( 1) x y z x. 0.000000 0.000000 -4.341380 y. 0.000000 0.000000 0.000000 z. -4.341380 0.000000 0.000000 param. 3:dz( 1) x y z x. 0.000000 -4.341380 0.000000 y. -4.341380 0.000000 0.000000 z. 0.000000 0.000000 0.000000 param. 4:dx( 2) x y z x. 4.014427 -1.994479 -1.994479 y. -1.994479 0.551025 1.085350 z. -1.994479 1.085350 0.551025 param. 5:dy( 2) x y z x. -0.551024 1.994479 1.085350 y. 1.994479 -4.014427 -1.994479 z. 1.085350 -1.994479 -0.551025 param. 6:dz( 2) x y z x. -0.551024 1.085350 1.994479 y. 1.085350 -0.551025 -1.994479 z. 1.994479 -1.994479 -4.014427 param. 7:dx( 3) x y z x. -4.014427 1.994479 -1.994479 y. 1.994479 -0.551025 1.085350 z. -1.994479 1.085350 -0.551025 param. 8:dy( 3) x y z x. 0.551024 -1.994479 1.085350 y. -1.994479 4.014427 -1.994479 z. 1.085350 -1.994479 0.551025 param. 9:dz( 3) x y z x. -0.551024 1.085350 -1.994479 y. 1.085350 -0.551025 1.994479 z. -1.994479 1.994479 -4.014427 param. 10:dx( 4) x y z x. -4.014427 -1.994479 1.994479 y. -1.994479 -0.551025 1.085350 z. 1.994479 1.085350 -0.551025 param. 11:dy( 4) x y z x. -0.551024 -1.994479 1.085350 y. -1.994479 -4.014427 1.994479 z. 1.085350 1.994479 -0.551025 param. 12:dz( 4) x y z x. 0.551024 1.085350 -1.994478 y. 1.085350 0.551025 -1.994478 z. -1.994479 -1.994479 4.014427 param. 13:dx( 5) x y z x. 4.014427 1.994479 1.994479 y. 1.994479 0.551025 1.085350 z. 1.994479 1.085350 0.551025 param. 14:dy( 5) x y z x. 0.551024 1.994479 1.085350 y. 1.994479 4.014427 1.994479 z. 1.085350 1.994479 0.551025 param. 15:dz( 5) x y z x. 0.551024 1.085350 1.994479 y. 1.085350 0.551025 1.994479 z. 1.994479 1.994479 4.014427 Alpha derivatives [in au]( -0.040000; 0.040000) mode 1(1520.3 cm^-1)( -0.040000; 0.040000) x y z x. 0.000000 0.032114 0.000043 y. 0.032114 0.000000 0.000198 z. 0.000043 0.000198 0.000000 Mean : 0.000000 Anisotropy : 0.055625 Raman Ak= 0.000000 Gk= 0.665034 Intensity= 3.0959 l-depolarization ratio= 0.7500 n-depolarization ratio= 0.8571 mode 2(1520.3 cm^-1)( -0.040000; 0.040000) x y z x. 0.000000 -0.000037 0.032100 y. -0.000037 0.000000 -0.000997 z. 0.032100 -0.000997 0.000000 Mean : 0.000000 Anisotropy : 0.055625 Raman Ak= 0.000000 Gk= 0.665034 Intensity= 3.0959 l-depolarization ratio= 0.7500 n-depolarization ratio= 0.8571 mode 3(1520.3 cm^-1)( -0.040000; 0.040000) x y z x. 0.000000 -0.000199 0.000997 y. -0.000199 0.000000 0.032099 z. 0.000997 0.032099 0.000000 Mean : 0.000000 Anisotropy : 0.055625 Raman Ak= 0.000000 Gk= 0.665033 Intensity= 3.0959 l-depolarization ratio= 0.7500 n-depolarization ratio= 0.8571 mode 4(1739.8 cm^-1)( -0.040000; 0.040000) x y z x. 0.070090 0.000000 0.000000 y. 0.000000 0.061774 0.000000 z. 0.000000 0.000000 -0.131864 Mean : 0.000000 Anisotropy : 0.197927 Raman Ak= 0.000000 Gk= 2.366351 Intensity= 39.1973 l-depolarization ratio= 0.7500 n-depolarization ratio= 0.8571 mode 5(1739.8 cm^-1)( -0.040000; 0.040000) x y z x. -0.111797 0.000000 0.000000 y. 0.000000 0.116598 0.000000 z. 0.000000 0.000000 -0.004801 Mean : 0.000000 Anisotropy : 0.197927 Raman Ak= 0.000000 Gk= 2.366352 Intensity= 39.1973 l-depolarization ratio= 0.7500 n-depolarization ratio= 0.8571 mode 6(3186.7 cm^-1)( -0.040000; 0.040000) x y z x. 0.137838 0.000000 0.000000 y. 0.000000 0.137838 0.000000 z. 0.000000 0.000000 0.137838 Mean : 0.137838 Anisotropy : 0.000000 Raman Ak= 1.647939 Gk= 0.000000 Intensity= 122.2066 l-depolarization ratio= 0.0000 n-depolarization ratio= 0.0000 mode 7(3280.0 cm^-1)( -0.040000; 0.040000) x y z x. 0.000000 0.139897 0.008976 y. 0.139897 0.000000 0.008090 z. 0.008976 0.008090 0.000000 Mean : 0.000000 Anisotropy : 0.243211 Raman Ak= 0.000000 Gk= 2.907751 Intensity= 59.1851 l-depolarization ratio= 0.7500 n-depolarization ratio= 0.8571 mode 8(3280.0 cm^-1)( -0.040000; 0.040000) x y z x. 0.000000 0.011361 -0.129736 y. 0.011361 0.000000 -0.052504 z. -0.129736 -0.052504 0.000000 Mean : 0.000000 Anisotropy : 0.243211 Raman Ak= 0.000000 Gk= 2.907751 Intensity= 59.1851 l-depolarization ratio= 0.7500 n-depolarization ratio= 0.8571 mode 9(3280.0 cm^-1)( -0.040000; 0.040000) x y z x. 0.000000 0.004119 0.052964 y. 0.004119 0.000000 -0.129981 z. 0.052964 -0.129981 0.000000 Mean : 0.000000 Anisotropy : 0.243211 Raman Ak= 0.000000 Gk= 2.907751 Intensity= 59.1851 l-depolarization ratio= 0.7500 n-depolarization ratio= 0.8571 STEP CPU TIME = 0.22 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 6.2 SECONDS, CPU UTILIZATION IS 11.94% $TDHFX : read keyword = [DADX_NI ] module TDHFX GetDJKa: 3 STEP CPU TIME = 0.14 TOTAL CPU TIME = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 6.6 SECONDS, CPU UTILIZATION IS 13.29% Non-Iterative procedure to compute dAlphadX( -0.040000; 0.040000) Alpha derivatives [in au]( -0.040000; 0.040000) param. 1:dx( 1) x y z x. 0.000000 0.000000 0.000000 y. 0.000000 0.000000 -4.341381 z. 0.000000 -4.341381 0.000000 param. 2:dy( 1) x y z x. 0.000000 0.000000 -4.341381 y. 0.000000 0.000000 0.000000 z. -4.341381 0.000000 0.000000 param. 3:dz( 1) x y z x. 0.000000 -4.341381 0.000000 y. -4.341381 0.000000 0.000000 z. 0.000000 0.000000 0.000000 param. 4:dx( 2) x y z x. 4.014427 -1.994480 -1.994480 y. -1.994480 0.551026 1.085350 z. -1.994480 1.085350 0.551026 param. 5:dy( 2) x y z x. -0.551024 1.994478 1.085350 y. 1.994478 -4.014428 -1.994479 z. 1.085350 -1.994479 -0.551026 param. 6:dz( 2) x y z x. -0.551024 1.085350 1.994478 y. 1.085350 -0.551026 -1.994479 z. 1.994478 -1.994479 -4.014428 param. 7:dx( 3) x y z x. -4.014427 1.994480 -1.994480 y. 1.994480 -0.551026 1.085350 z. -1.994480 1.085350 -0.551026 param. 8:dy( 3) x y z x. 0.551024 -1.994478 1.085350 y. -1.994478 4.014428 -1.994479 z. 1.085350 -1.994479 0.551026 param. 9:dz( 3) x y z x. -0.551024 1.085350 -1.994478 y. 1.085350 -0.551026 1.994479 z. -1.994478 1.994479 -4.014428 param. 10:dx( 4) x y z x. -4.014427 -1.994480 1.994480 y. -1.994480 -0.551026 1.085350 z. 1.994480 1.085350 -0.551026 param. 11:dy( 4) x y z x. -0.551024 -1.994478 1.085350 y. -1.994478 -4.014428 1.994479 z. 1.085350 1.994479 -0.551026 param. 12:dz( 4) x y z x. 0.551024 1.085350 -1.994478 y. 1.085350 0.551026 -1.994479 z. -1.994478 -1.994479 4.014428 param. 13:dx( 5) x y z x. 4.014427 1.994480 1.994480 y. 1.994480 0.551026 1.085350 z. 1.994480 1.085350 0.551026 param. 14:dy( 5) x y z x. 0.551024 1.994478 1.085350 y. 1.994478 4.014428 1.994479 z. 1.085350 1.994479 0.551026 param. 15:dz( 5) x y z x. 0.551024 1.085350 1.994478 y. 1.085350 0.551026 1.994479 z. 1.994478 1.994479 4.014428 Alpha derivatives [in au]( -0.040000; 0.040000) mode 1(1520.3 cm^-1)( -0.040000; 0.040000) x y z x. 0.000000 0.032114 0.000043 y. 0.032114 0.000000 0.000198 z. 0.000043 0.000198 0.000000 Mean : 0.000000 Anisotropy : 0.055625 Raman Ak= 0.000000 Gk= 0.665033 Intensity= 3.0959 l-depolarization ratio= 0.7500 n-depolarization ratio= 0.8571 mode 2(1520.3 cm^-1)( -0.040000; 0.040000) x y z x. 0.000000 -0.000037 0.032100 y. -0.000037 0.000000 -0.000997 z. 0.032100 -0.000997 0.000000 Mean : 0.000000 Anisotropy : 0.055625 Raman Ak= 0.000000 Gk= 0.665033 Intensity= 3.0959 l-depolarization ratio= 0.7500 n-depolarization ratio= 0.8571 mode 3(1520.3 cm^-1)( -0.040000; 0.040000) x y z x. 0.000000 -0.000199 0.000997 y. -0.000199 0.000000 0.032099 z. 0.000997 0.032099 0.000000 Mean : 0.000000 Anisotropy : 0.055625 Raman Ak= 0.000000 Gk= 0.665033 Intensity= 3.0959 l-depolarization ratio= 0.7500 n-depolarization ratio= 0.8571 mode 4(1739.8 cm^-1)( -0.040000; 0.040000) x y z x. 0.070090 0.000000 0.000000 y. 0.000000 0.061774 0.000000 z. 0.000000 0.000000 -0.131864 Mean : 0.000000 Anisotropy : 0.197927 Raman Ak= 0.000000 Gk= 2.366351 Intensity= 39.1973 l-depolarization ratio= 0.7500 n-depolarization ratio= 0.8571 mode 5(1739.8 cm^-1)( -0.040000; 0.040000) x y z x. -0.111797 0.000000 0.000000 y. 0.000000 0.116598 0.000000 z. 0.000000 0.000000 -0.004801 Mean : 0.000000 Anisotropy : 0.197927 Raman Ak= 0.000000 Gk= 2.366351 Intensity= 39.1973 l-depolarization ratio= 0.7500 n-depolarization ratio= 0.8571 mode 6(3186.7 cm^-1)( -0.040000; 0.040000) x y z x. 0.137838 0.000000 0.000000 y. 0.000000 0.137838 0.000000 z. 0.000000 0.000000 0.137838 Mean : 0.137838 Anisotropy : 0.000000 Raman Ak= 1.647939 Gk= 0.000000 Intensity= 122.2066 l-depolarization ratio= 0.0000 n-depolarization ratio= 0.0000 mode 7(3280.0 cm^-1)( -0.040000; 0.040000) x y z x. 0.000000 0.139897 0.008976 y. 0.139897 0.000000 0.008090 z. 0.008976 0.008090 0.000000 Mean : 0.000000 Anisotropy : 0.243211 Raman Ak= 0.000000 Gk= 2.907751 Intensity= 59.1851 l-depolarization ratio= 0.7500 n-depolarization ratio= 0.8571 mode 8(3280.0 cm^-1)( -0.040000; 0.040000) x y z x. 0.000000 0.011361 -0.129736 y. 0.011361 0.000000 -0.052504 z. -0.129736 -0.052504 0.000000 Mean : 0.000000 Anisotropy : 0.243211 Raman Ak= 0.000000 Gk= 2.907751 Intensity= 59.1851 l-depolarization ratio= 0.7500 n-depolarization ratio= 0.8571 mode 9(3280.0 cm^-1)( -0.040000; 0.040000) x y z x. 0.000000 0.004119 0.052964 y. 0.004119 0.000000 -0.129981 z. 0.052964 -0.129981 0.000000 Mean : 0.000000 Anisotropy : 0.243211 Raman Ak= 0.000000 Gk= 2.907751 Intensity= 59.1851 l-depolarization ratio= 0.7500 n-depolarization ratio= 0.8571 STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 6.6 SECONDS, CPU UTILIZATION IS 13.42% $TDHFX : read keyword = [DBDX ] NonIterative procedure to compute Mu Dipole moment [in au] x y z 0.000000 0.000000 0.000000 norm : 0.000000 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 6.6 SECONDS, CPU UTILIZATION IS 13.42% Iterative procedure to compute Beta( -0.080000; 0.040000, 0.040000) OLIX:TDHFCycleX MAXITER= 100 TOLERANCE= 0.100000E-04 ACCELERATION METHOD=DIIS 9 parameters to solve of size 120 OMEGA= 0.800000E-01 ..... INITIATING DIIS PROCEDURE ..... OLIX ITER 1: 9 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.109367E+01 OLIX ITER 2: 9 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.389337E+00 OLIX ITER 3: 9 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.162772E+00 OLIX ITER 4: 9 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.216680E-01 OLIX ITER 5: 9 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.164042E-02 OLIX ITER 6: 9 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.111419E-03 Field directions xx converged within 0.914565E-05 Field directions xy converged within 0.769865E-05 Field directions xz converged within 0.785674E-05 Field directions yx converged within 0.769865E-05 Field directions yy converged within 0.682532E-05 Field directions zx converged within 0.785674E-05 Field directions zz converged within 0.673933E-05 OLIX ITER 7: 2 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.103021E-04 Field directions yz converged within 0.858372E-06 Field directions zy converged within 0.858368E-06 OLIX ITER 8: 0 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.858372E-06 Beta tensor [in au]( -0.080000; 0.040000, 0.040000) x y z xx. 0.000000 0.000000 0.000000 xy. 0.000000 0.000000 -28.568755 xz. 0.000000 -28.568755 0.000000 yx. 0.000000 0.000000 -28.568753 yy. 0.000000 0.000000 0.000000 yz. -28.568753 0.000000 0.000000 zx. 0.000000 -28.568753 0.000000 zy. -28.568753 0.000000 0.000000 zz. 0.000000 0.000000 0.000000 x : 0.000000 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.000000 z : 0.000000 BAR : 0.000000 BAR=B(i)*MU(i)/|MU| x : 0.000000 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.000000 z : 0.000000 VEC : 0.000000 norm of Beta VEC STEP CPU TIME = 0.05 TOTAL CPU TIME = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 6.7 SECONDS, CPU UTILIZATION IS 14.05% Iterative procedure to compute dBetadX( -0.080000; 0.040000, 0.040000) module TDHFX GetDJKa: 9 STEP CPU TIME = 0.16 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 6.8 SECONDS, CPU UTILIZATION IS 16.06% OLIX:TDHFCycleX MAXITER= 100 TOLERANCE= 0.100000E-04 ACCELERATION METHOD=DIIS 135 parameters to solve of size 120 OMEGA= 0.800000E-01 ..... INITIATING DIIS PROCEDURE ..... OLIX ITER 1: 135 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.287374E+01 OLIX ITER 2: 135 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.564938E+00 OLIX ITER 3: 135 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.338061E+00 OLIX ITER 4: 135 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.334635E-01 OLIX ITER 5: 135 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.333631E-02 OLIX ITER 6: 135 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.330513E-03 Field directions xx coord. 1x converged within 0.562728E-05 Field directions xy coord. 1x converged within 0.394953E-05 Field directions xz coord. 1x converged within 0.388819E-05 Field directions yx coord. 1x converged within 0.394953E-05 Field directions yy coord. 1x converged within 0.754522E-05 Field directions zx coord. 1x converged within 0.388819E-05 Field directions zz coord. 1x converged within 0.770489E-05 Field directions xx coord. 1y converged within 0.753985E-05 Field directions xy coord. 1y converged within 0.426292E-05 Field directions yx coord. 1y converged within 0.426292E-05 Field directions yy coord. 1y converged within 0.429157E-05 Field directions yz coord. 1y converged within 0.318564E-05 Field directions zy coord. 1y converged within 0.318564E-05 Field directions zz coord. 1y converged within 0.889471E-05 Field directions xx coord. 1z converged within 0.768117E-05 Field directions xz coord. 1z converged within 0.426293E-05 Field directions yy coord. 1z converged within 0.899806E-05 Field directions yz coord. 1z converged within 0.325106E-05 Field directions zx coord. 1z converged within 0.426292E-05 Field directions zy coord. 1z converged within 0.325106E-05 Field directions zz coord. 1z converged within 0.420521E-05 OLIX ITER 7: 114 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.332586E-04 Field directions yz coord. 1x converged within 0.243793E-05 Field directions zy coord. 1x converged within 0.243792E-05 Field directions xz coord. 1y converged within 0.204050E-05 Field directions zx coord. 1y converged within 0.204050E-05 Field directions xy coord. 1z converged within 0.199166E-05 Field directions yx coord. 1z converged within 0.199166E-05 Field directions xx coord. 2x converged within 0.280615E-05 Field directions xy coord. 2x converged within 0.149199E-05 Field directions xz coord. 2x converged within 0.184151E-05 Field directions yx coord. 2x converged within 0.149199E-05 Field directions yy coord. 2x converged within 0.342125E-05 Field directions yz coord. 2x converged within 0.355242E-05 Field directions zx coord. 2x converged within 0.184151E-05 Field directions zy coord. 2x converged within 0.355242E-05 Field directions zz coord. 2x converged within 0.333960E-05 Field directions xx coord. 2y converged within 0.324583E-05 Field directions xy coord. 2y converged within 0.141778E-05 Field directions xz coord. 2y converged within 0.259280E-05 Field directions yx coord. 2y converged within 0.141778E-05 Field directions yy coord. 2y converged within 0.277076E-05 Field directions yz coord. 2y converged within 0.182952E-05 Field directions zx coord. 2y converged within 0.259280E-05 Field directions zy coord. 2y converged within 0.182951E-05 Field directions zz coord. 2y converged within 0.302789E-05 Field directions xx coord. 2z converged within 0.323600E-05 Field directions xy coord. 2z converged within 0.256868E-05 Field directions xz coord. 2z converged within 0.121076E-05 Field directions yx coord. 2z converged within 0.256867E-05 Field directions yy coord. 2z converged within 0.245552E-05 Field directions yz coord. 2z converged within 0.173162E-05 Field directions zx coord. 2z converged within 0.121076E-05 Field directions zy coord. 2z converged within 0.173161E-05 Field directions zz coord. 2z converged within 0.240380E-05 Field directions xx coord. 3x converged within 0.300469E-05 Field directions xy coord. 3x converged within 0.190525E-05 Field directions xz coord. 3x converged within 0.149200E-05 Field directions yx coord. 3x converged within 0.190525E-05 Field directions yy coord. 3x converged within 0.283735E-05 Field directions yz coord. 3x converged within 0.348733E-05 Field directions zx coord. 3x converged within 0.149200E-05 Field directions zy coord. 3x converged within 0.348732E-05 Field directions zz coord. 3x converged within 0.301462E-05 Field directions xx coord. 3y converged within 0.340905E-05 Field directions xy coord. 3y converged within 0.141612E-05 Field directions xz coord. 3y converged within 0.271848E-05 Field directions yx coord. 3y converged within 0.141612E-05 Field directions yy coord. 3y converged within 0.218573E-05 Field directions yz coord. 3y converged within 0.149336E-05 Field directions zx coord. 3y converged within 0.271848E-05 Field directions zy coord. 3y converged within 0.149336E-05 Field directions zz coord. 3y converged within 0.273097E-05 Field directions xx coord. 3z converged within 0.316347E-05 Field directions xy coord. 3z converged within 0.259467E-05 Field directions xz coord. 3z converged within 0.132560E-05 Field directions yx coord. 3z converged within 0.259468E-05 Field directions yy coord. 3z converged within 0.285895E-05 Field directions yz coord. 3z converged within 0.167841E-05 Field directions zx coord. 3z converged within 0.132560E-05 Field directions zy coord. 3z converged within 0.167841E-05 Field directions zz coord. 3z converged within 0.256167E-05 Field directions xx coord. 4x converged within 0.267336E-05 Field directions xy coord. 4x converged within 0.184176E-05 Field directions xz coord. 4x converged within 0.159691E-05 Field directions yx coord. 4x converged within 0.184177E-05 Field directions yy coord. 4x converged within 0.337153E-05 Field directions yz coord. 4x converged within 0.347172E-05 Field directions zx coord. 4x converged within 0.159692E-05 Field directions zy coord. 4x converged within 0.347172E-05 Field directions zz coord. 4x converged within 0.326461E-05 Field directions xx coord. 4y converged within 0.347691E-05 Field directions xy coord. 4y converged within 0.138516E-05 Field directions xz coord. 4y converged within 0.258938E-05 Field directions yx coord. 4y converged within 0.138516E-05 Field directions yy coord. 4y converged within 0.259560E-05 Field directions yz coord. 4y converged within 0.183052E-05 Field directions zx coord. 4y converged within 0.258938E-05 Field directions zy coord. 4y converged within 0.183053E-05 Field directions zz coord. 4y converged within 0.295467E-05 Field directions xx coord. 4z converged within 0.314337E-05 Field directions xy coord. 4z converged within 0.260003E-05 Field directions xz coord. 4z converged within 0.156426E-05 Field directions yx coord. 4z converged within 0.260003E-05 Field directions yy coord. 4z converged within 0.274859E-05 Field directions yz coord. 4z converged within 0.161656E-05 Field directions zx coord. 4z converged within 0.156426E-05 Field directions zy coord. 4z converged within 0.161656E-05 Field directions zz coord. 4z converged within 0.280599E-05 Field directions xx coord. 5x converged within 0.288703E-05 Field directions xy coord. 5x converged within 0.158190E-05 Field directions xz coord. 5x converged within 0.188284E-05 Field directions yx coord. 5x converged within 0.158190E-05 Field directions yy coord. 5x converged within 0.271343E-05 Field directions yz coord. 5x converged within 0.329095E-05 Field directions zx coord. 5x converged within 0.188283E-05 Field directions zy coord. 5x converged within 0.329096E-05 Field directions zz coord. 5x converged within 0.286716E-05 Field directions xx coord. 5y converged within 0.295049E-05 Field directions xy coord. 5y converged within 0.159728E-05 Field directions xz coord. 5y converged within 0.275326E-05 Field directions yx coord. 5y converged within 0.159729E-05 Field directions yy coord. 5y converged within 0.269413E-05 Field directions yz coord. 5y converged within 0.153709E-05 Field directions zx coord. 5y converged within 0.275326E-05 Field directions zy coord. 5y converged within 0.153708E-05 Field directions zz coord. 5y converged within 0.268812E-05 Field directions xx coord. 5z converged within 0.360295E-05 Field directions xy coord. 5z converged within 0.267781E-05 Field directions xz coord. 5z converged within 0.147167E-05 Field directions yx coord. 5z converged within 0.267781E-05 Field directions yy coord. 5z converged within 0.314819E-05 Field directions yz coord. 5z converged within 0.156156E-05 Field directions zx coord. 5z converged within 0.147166E-05 Field directions zy coord. 5z converged within 0.156156E-05 Field directions zz coord. 5z converged within 0.231870E-05 OLIX ITER 8: 0 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.360295E-05 Beta derivatives [in au]( -0.080000; 0.040000, 0.040000) param. 1:dx( 1) x y z xx. 24.736453 0.000000 0.000000 xy. 0.000000 13.645591 0.000000 xz. 0.000000 0.000000 13.645591 yx. 0.000000 13.932402 0.000000 yy. 13.932402 0.000000 0.000000 yz. 0.000000 0.000000 0.000000 zx. 0.000000 0.000000 13.932402 zy. 0.000000 0.000000 0.000000 zz. 13.932402 0.000000 0.000000 param. 2:dy( 2) x y z xx. 0.000000 13.932390 0.000000 xy. 13.932390 0.000000 0.000000 xz. 0.000000 0.000000 0.000000 yx. 13.645582 0.000000 0.000000 yy. 0.000000 24.736435 0.000000 yz. 0.000000 0.000000 13.645591 zx. 0.000000 0.000000 0.000000 zy. 0.000000 0.000000 13.932395 zz. 0.000000 13.932395 0.000000 param. 3:dz( 3) x y z xx. 0.000000 0.000000 13.932390 xy. 0.000000 0.000000 0.000000 xz. 13.932390 0.000000 0.000000 yx. 0.000000 0.000000 0.000000 yy. 0.000000 0.000000 13.932395 yz. 0.000000 13.932395 0.000000 zx. 13.645582 0.000000 0.000000 zy. 0.000000 13.645591 0.000000 zz. 0.000000 0.000000 24.736435 param. 4:dx( 1) x y z xx. -6.184087 8.986595 8.986595 xy. 8.986595 -3.411406 -7.293592 xz. 8.986595 -7.293592 -3.411406 yx. 8.980186 -3.483110 -7.360256 yy. -3.483110 -4.966003 -3.103498 yz. -7.360256 -3.103498 -3.109906 zx. 8.980186 -7.360256 -3.483110 zy. -7.360256 -3.109906 -3.103498 zz. -3.483110 -3.103498 -4.966003 param. 5:dy( 2) x y z xx. -4.966001 -3.483107 3.103499 xy. -3.483107 8.980184 7.360254 xz. 3.103499 7.360254 -3.109906 yx. -3.411403 8.986595 7.293593 yy. 8.986595 -6.184083 -8.986595 yz. 7.293593 -8.986595 -3.411406 zx. 3.109907 7.360255 -3.103498 zy. 7.360255 -8.980184 -3.483108 zz. -3.103498 -3.483108 4.966003 param. 6:dz( 3) x y z xx. -4.966001 3.103499 -3.483107 xy. 3.103499 -3.109906 7.360254 xz. -3.483107 7.360254 8.980184 yx. 3.109907 -3.103498 7.360255 yy. -3.103498 4.966003 -3.483108 yz. 7.360255 -3.483108 -8.980184 zx. -3.411403 7.293593 8.986595 zy. 7.293593 -3.411406 -8.986595 zz. 8.986595 -8.986595 -6.184083 param. 7:dx( 1) x y z xx. -6.184087 8.986595 -8.986595 xy. 8.986595 -3.411406 7.293592 xz. -8.986595 7.293592 -3.411406 yx. 8.980186 -3.483110 7.360256 yy. -3.483110 -4.966003 3.103498 yz. 7.360256 3.103498 -3.109906 zx. -8.980186 7.360256 -3.483110 zy. 7.360256 3.109906 -3.103498 zz. -3.483110 -3.103498 4.966003 param. 8:dy( 2) x y z xx. -4.966001 -3.483107 -3.103499 xy. -3.483107 8.980184 -7.360254 xz. -3.103499 -7.360254 -3.109906 yx. -3.411403 8.986595 -7.293593 yy. 8.986595 -6.184083 8.986595 yz. -7.293593 8.986595 -3.411406 zx. -3.109907 -7.360255 -3.103498 zy. -7.360255 8.980184 -3.483108 zz. -3.103498 -3.483108 -4.966003 param. 9:dz( 3) x y z xx. 4.966001 -3.103499 -3.483107 xy. -3.103499 3.109906 7.360254 xz. -3.483107 7.360254 -8.980184 yx. -3.109907 3.103498 7.360255 yy. 3.103498 -4.966003 -3.483108 yz. 7.360255 -3.483108 8.980184 zx. -3.411403 7.293593 -8.986595 zy. 7.293593 -3.411406 8.986595 zz. -8.986595 8.986595 -6.184083 param. 10:dx( 1) x y z xx. -6.184087 -8.986595 8.986595 xy. -8.986595 -3.411406 7.293592 xz. 8.986595 7.293592 -3.411406 yx. -8.980186 -3.483110 7.360256 yy. -3.483110 4.966003 -3.103498 yz. 7.360256 -3.103498 3.109906 zx. 8.980186 7.360256 -3.483110 zy. 7.360256 -3.109906 3.103498 zz. -3.483110 3.103498 -4.966003 param. 11:dy( 2) x y z xx. 4.966001 -3.483107 -3.103499 xy. -3.483107 -8.980184 7.360254 xz. -3.103499 7.360254 3.109906 yx. -3.411403 -8.986595 7.293593 yy. -8.986595 -6.184083 8.986595 yz. 7.293593 8.986595 -3.411406 zx. -3.109907 7.360255 3.103498 zy. 7.360255 8.980184 -3.483108 zz. 3.103498 -3.483108 -4.966003 param. 12:dz( 3) x y z xx. -4.966001 -3.103499 -3.483107 xy. -3.103499 -3.109906 -7.360254 xz. -3.483107 -7.360254 8.980184 yx. -3.109907 -3.103498 -7.360255 yy. -3.103498 -4.966003 -3.483108 yz. -7.360255 -3.483108 8.980184 zx. -3.411403 -7.293593 8.986595 zy. -7.293593 -3.411406 8.986595 zz. 8.986595 8.986595 -6.184083 param. 13:dx( 1) x y z xx. -6.184087 -8.986595 -8.986595 xy. -8.986595 -3.411406 -7.293592 xz. -8.986595 -7.293592 -3.411406 yx. -8.980186 -3.483110 -7.360256 yy. -3.483110 4.966003 3.103498 yz. -7.360256 3.103498 3.109906 zx. -8.980186 -7.360256 -3.483110 zy. -7.360256 3.109906 3.103498 zz. -3.483110 3.103498 4.966003 param. 14:dy( 2) x y z xx. 4.966001 -3.483107 3.103499 xy. -3.483107 -8.980184 -7.360254 xz. 3.103499 -7.360254 3.109906 yx. -3.411403 -8.986595 -7.293593 yy. -8.986595 -6.184083 -8.986595 yz. -7.293593 -8.986595 -3.411406 zx. 3.109907 -7.360255 3.103498 zy. -7.360255 -8.980184 -3.483108 zz. 3.103498 -3.483108 4.966003 param. 15:dz( 3) x y z xx. 4.966001 3.103499 -3.483107 xy. 3.103499 3.109906 -7.360254 xz. -3.483107 -7.360254 -8.980184 yx. 3.109907 3.103498 -7.360255 yy. 3.103498 4.966003 -3.483108 yz. -7.360255 -3.483108 -8.980184 zx. -3.411403 -7.293593 -8.986595 zy. -7.293593 -3.411406 -8.986595 zz. -8.986595 -8.986595 -6.184083 Beta derivatives [in au]( -0.080000; 0.040000, 0.040000) mode 1(1520.3 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.002851 0.000046 0.033863 xy. 0.000046 0.000191 0.000000 xz. 0.033863 0.000000 0.000191 yx. 0.000042 0.000208 0.000000 yy. 0.000208 0.000626 0.033863 yz. 0.000000 0.033863 0.000042 zx. 0.031022 0.000000 0.000208 zy. 0.000000 0.031022 0.000046 zz. 0.000208 0.000046 0.463420 x : 0.001954 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.000429 z : 0.317551 BAR : -0.116683 BAR=B(i)*MU(i)/|MU| x : 0.003257 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.000715 z : 0.529252 VEC : 0.529263 norm of Beta VEC hyper-Raman Biii^2= 0.036654 Bijj^2= 0.005629 Bijk^2= 0.000000 Intensity= 205.4380 l-depolarization ratio= 0.2663 n-depolarization ratio= 0.1536 mode 2(1520.3 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. -0.014389 0.033847 -0.000039 xy. 0.033847 -0.000963 0.000000 xz. -0.000039 0.000000 -0.000963 yx. 0.031008 -0.001051 0.000000 yy. -0.001051 0.463206 -0.000039 yz. 0.000000 -0.000039 0.031008 zx. -0.000036 0.000000 -0.001051 zy. 0.000000 -0.000036 0.033847 zz. -0.001051 0.033847 -0.000537 x : -0.009860 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.317404 z : -0.000368 BAR : 0.293381 BAR=B(i)*MU(i)/|MU| x : -0.016433 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.529007 z : -0.000613 VEC : 0.529263 norm of Beta VEC hyper-Raman Biii^2= 0.036654 Bijj^2= 0.005629 Bijk^2= 0.000000 Intensity= 205.4380 l-depolarization ratio= 0.2663 n-depolarization ratio= 0.1536 mode 3(1520.3 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.463197 0.001051 -0.000210 xy. 0.001051 0.031007 0.000000 xz. -0.000210 0.000000 0.031007 yx. 0.000963 0.033846 0.000000 yy. 0.033846 0.014385 -0.000210 yz. 0.000000 -0.000210 0.000963 zx. -0.000192 0.000000 0.033846 zy. 0.000000 -0.000192 0.001051 zz. 0.033846 0.001051 -0.002870 x : 0.317399 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.009857 z : -0.001966 BAR : -0.033994 BAR=B(i)*MU(i)/|MU| x : 0.528998 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.016429 z : -0.003277 VEC : 0.529263 norm of Beta VEC hyper-Raman Biii^2= 0.036654 Bijj^2= 0.005629 Bijk^2= 0.000000 Intensity= 205.4382 l-depolarization ratio= 0.2663 n-depolarization ratio= 0.1536 mode 4(1739.8 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.000000 0.000000 0.000000 xy. 0.000000 0.000000 0.001349 xz. 0.000000 0.001349 0.000000 yx. 0.000000 0.000000 0.001189 yy. 0.000000 0.000000 0.000000 yz. 0.001189 0.000000 0.000000 zx. 0.000000 -0.002538 0.000000 zy. -0.002538 0.000000 0.000000 zz. 0.000000 0.000000 0.000000 x : 0.000000 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.000000 z : 0.000000 BAR : 0.000000 BAR=B(i)*MU(i)/|MU| x : 0.000000 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.000000 z : 0.000000 VEC : 0.000000 norm of Beta VEC hyper-Raman Biii^2= 0.000000 Bijj^2= 0.000001 Bijk^2= 0.000000 Intensity= 0.0063 l-depolarization ratio= 100000.0000 n-depolarization ratio= 0.0000 mode 5(1739.8 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.000000 0.000000 0.000000 xy. 0.000000 0.000000 -0.002152 xz. 0.000000 -0.002152 0.000000 yx. 0.000000 0.000000 0.002244 yy. 0.000000 0.000000 0.000000 yz. 0.002244 0.000000 0.000000 zx. 0.000000 -0.000092 0.000000 zy. -0.000092 0.000000 0.000000 zz. 0.000000 0.000000 0.000000 x : 0.000000 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.000000 z : 0.000000 BAR : 0.000000 BAR=B(i)*MU(i)/|MU| x : 0.000000 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.000000 z : 0.000000 VEC : 0.000000 norm of Beta VEC hyper-Raman Biii^2= 0.000000 Bijj^2= 0.000001 Bijk^2= 0.000000 Intensity= 0.0063 l-depolarization ratio= 100000.0000 n-depolarization ratio= 0.0000 mode 6(3186.7 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.000000 0.000000 0.000000 xy. 0.000000 0.000000 -0.593059 xz. 0.000000 -0.593059 0.000000 yx. 0.000000 0.000000 -0.593059 yy. 0.000000 0.000000 0.000000 yz. -0.593059 0.000000 0.000000 zx. 0.000000 -0.593059 0.000000 zy. -0.593059 0.000000 0.000000 zz. 0.000000 0.000000 0.000000 x : 0.000000 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.000000 z : 0.000000 BAR : 0.000000 BAR=B(i)*MU(i)/|MU| x : 0.000000 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.000000 z : 0.000000 VEC : 0.000000 norm of Beta VEC hyper-Raman Biii^2= 0.120589 Bijj^2= 0.080393 Bijk^2= 0.000000 Intensity= 976.4987 l-depolarization ratio= 0.8000 n-depolarization ratio= 0.6667 mode 7(3280.0 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.003580 -0.017132 -0.267000 xy. -0.017132 -0.015288 0.000000 xz. -0.267000 0.000000 -0.015288 yx. -0.016962 -0.015441 0.000000 yy. -0.015441 0.003972 -0.267000 yz. 0.000000 -0.267000 -0.016962 zx. -0.264351 0.000000 -0.015441 zy. 0.000000 -0.264351 -0.017132 zz. -0.015441 -0.017132 0.061899 x : -0.016320 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : -0.018107 z : -0.282201 BAR : 0.089405 BAR=B(i)*MU(i)/|MU| x : -0.027200 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : -0.030178 z : -0.470335 VEC : 0.472087 norm of Beta VEC hyper-Raman Biii^2= 0.043785 Bijj^2= 0.014222 Bijk^2= 0.000000 Intensity= 281.8342 l-depolarization ratio= 0.4903 n-depolarization ratio= 0.3248 mode 8(3280.0 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. -0.023231 0.247607 -0.021682 xy. 0.247607 0.099213 0.000000 xz. -0.021682 0.000000 0.099213 yx. 0.245151 0.100207 0.000000 yy. 0.100207 -0.057403 -0.021682 yz. 0.000000 -0.021682 0.245151 zx. -0.021467 0.000000 0.100207 zy. 0.000000 -0.021467 0.247607 zz. 0.100207 0.247607 0.005027 x : 0.105912 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.261704 z : -0.022917 BAR : 0.234484 BAR=B(i)*MU(i)/|MU| x : 0.176520 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.436174 z : -0.038195 VEC : 0.472087 norm of Beta VEC hyper-Raman Biii^2= 0.043785 Bijj^2= 0.014222 Bijk^2= 0.000000 Intensity= 281.8342 l-depolarization ratio= 0.4903 n-depolarization ratio= 0.3248 mode 9(3280.0 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. -0.057511 -0.101084 -0.007861 xy. -0.101084 0.245614 0.000000 xz. -0.007861 0.000000 0.245614 yx. -0.100082 0.248075 0.000000 yy. 0.248075 0.023434 -0.007861 yz. 0.000000 -0.007861 -0.100082 zx. -0.007783 0.000000 0.248075 zy. 0.000000 -0.007783 -0.101084 zz. 0.248075 -0.101084 0.001822 x : 0.262199 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : -0.106839 z : -0.008308 BAR : -0.131361 BAR=B(i)*MU(i)/|MU| x : 0.436998 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : -0.178066 z : -0.013847 VEC : 0.472087 norm of Beta VEC hyper-Raman Biii^2= 0.043785 Bijj^2= 0.014222 Bijk^2= 0.000000 Intensity= 281.8344 l-depolarization ratio= 0.4903 n-depolarization ratio= 0.3248 STEP CPU TIME = 0.67 TOTAL CPU TIME = 1.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 7.5 SECONDS, CPU UTILIZATION IS 23.57% $TDHFX : read keyword = [DBDX_NI ] Iterative procedure to compute Alpha( 0.080000; -0.080000) OLIX:TDHFCycleX MAXITER= 100 TOLERANCE= 0.100000E-04 ACCELERATION METHOD=DIIS 3 parameters to solve of size 120 OMEGA=-0.800000E-01 ..... INITIATING DIIS PROCEDURE ..... OLIX ITER 1: 3 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.290463E+00 OLIX ITER 2: 3 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.166631E+00 OLIX ITER 3: 3 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.188041E-01 OLIX ITER 4: 3 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.278862E-02 OLIX ITER 5: 3 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.277978E-03 OLIX ITER 6: 3 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.131626E-04 Field direction x converged within 0.201751E-05 Field direction y converged within 0.153862E-05 Field direction z converged within 0.150767E-05 OLIX ITER 7: 0 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.201751E-05 Alpha tensor [in au]( 0.080000; -0.080000) x y z x. 11.656663 0.000000 0.000000 y. 0.000000 11.656663 0.000000 z. 0.000000 0.000000 11.656663 Mean : 11.656663 Anisotropy : 0.000000 STEP CPU TIME = 0.03 TOTAL CPU TIME = 1.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 7.5 SECONDS, CPU UTILIZATION IS 23.84% Iterative procedure to compute Beta( 0.040000; -0.080000, 0.040000) OLIX:TDHFCycleX MAXITER= 100 TOLERANCE= 0.100000E-04 ACCELERATION METHOD=DIIS 9 parameters to solve of size 120 OMEGA=-0.400000E-01 ..... INITIATING DIIS PROCEDURE ..... OLIX ITER 1: 9 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.106633E+01 OLIX ITER 2: 9 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.325162E+00 OLIX ITER 3: 9 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.129744E+00 OLIX ITER 4: 9 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.153410E-01 OLIX ITER 5: 9 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.121591E-02 OLIX ITER 6: 9 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.804266E-04 Field directions xx converged within 0.946812E-05 Field directions xy converged within 0.300529E-05 Field directions xz converged within 0.306701E-05 Field directions yx converged within 0.300529E-05 Field directions yy converged within 0.684843E-05 Field directions yz converged within 0.402159E-05 Field directions zx converged within 0.306701E-05 Field directions zy converged within 0.402159E-05 Field directions zz converged within 0.678490E-05 OLIX ITER 7: 0 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.946812E-05 Beta tensor [in au]( 0.040000; -0.080000, 0.040000) x y z xx. 0.000000 0.000000 0.000000 xy. 0.000000 0.000000 -28.568755 xz. 0.000000 -28.568755 0.000000 yx. 0.000000 0.000000 -28.568755 yy. 0.000000 0.000000 0.000000 yz. -28.568755 0.000000 0.000000 zx. 0.000000 -28.568755 0.000000 zy. -28.568755 0.000000 0.000000 zz. 0.000000 0.000000 0.000000 x : 0.000000 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.000000 z : 0.000000 BAR : 0.000000 BAR=B(i)*MU(i)/|MU| Anisotropy : 0.000000 =(Bxyz-Bxzy+Byzx-Byxz+Bzxy-Bzyx)/6 x : 0.000000 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.000000 z : 0.000000 VEC : 0.000000 norm of Beta VEC STEP CPU TIME = 0.05 TOTAL CPU TIME = 1.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 7.6 SECONDS, CPU UTILIZATION IS 24.34% module TDHFX GetDJKa: 3 STEP CPU TIME = 0.15 TOTAL CPU TIME = 2.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 7.8 SECONDS, CPU UTILIZATION IS 25.81% Non-Iterative procedure to compute dBetadX( -0.080000; 0.040000, 0.040000) Beta derivatives [in au]( -0.080000; 0.040000, 0.040000) param. 1:dx( 1) x y z xx. 24.736428 0.000000 0.000000 xy. 0.000000 13.645595 0.000000 xz. 0.000000 0.000000 13.645595 yx. 0.000000 13.932391 0.000000 yy. 13.932391 0.000000 0.000000 yz. 0.000000 0.000000 0.000000 zx. 0.000000 0.000000 13.932391 zy. 0.000000 0.000000 0.000000 zz. 13.932391 0.000000 0.000000 param. 2:dy( 2) x y z xx. 0.000000 13.932379 0.000000 xy. 13.932379 0.000000 0.000000 xz. 0.000000 0.000000 0.000000 yx. 13.645585 0.000000 0.000000 yy. 0.000000 24.736410 0.000000 yz. 0.000000 0.000000 13.645595 zx. 0.000000 0.000000 0.000000 zy. 0.000000 0.000000 13.932384 zz. 0.000000 13.932384 0.000000 param. 3:dz( 3) x y z xx. 0.000000 0.000000 13.932379 xy. 0.000000 0.000000 0.000000 xz. 13.932379 0.000000 0.000000 yx. 0.000000 0.000000 0.000000 yy. 0.000000 0.000000 13.932384 yz. 0.000000 13.932384 0.000000 zx. 13.645585 0.000000 0.000000 zy. 0.000000 13.645595 0.000000 zz. 0.000000 0.000000 24.736410 param. 4:dx( 1) x y z xx. -6.184082 8.986592 8.986592 xy. 8.986592 -3.411408 -7.293592 xz. 8.986592 -7.293592 -3.411408 yx. 8.980189 -3.483107 -7.360257 yy. -3.483107 -4.966008 -3.103502 yz. -7.360257 -3.103502 -3.109905 zx. 8.980189 -7.360257 -3.483107 zy. -7.360257 -3.109905 -3.103502 zz. -3.483107 -3.103502 -4.966008 param. 5:dy( 2) x y z xx. -4.966006 -3.483104 3.103502 xy. -3.483104 8.980186 7.360254 xz. 3.103502 7.360254 -3.109905 yx. -3.411406 8.986592 7.293592 yy. 8.986592 -6.184077 -8.986592 yz. 7.293592 -8.986592 -3.411408 zx. 3.109906 7.360256 -3.103501 zy. 7.360256 -8.980186 -3.483105 zz. -3.103501 -3.483105 4.966008 param. 6:dz( 3) x y z xx. -4.966006 3.103502 -3.483104 xy. 3.103502 -3.109905 7.360254 xz. -3.483104 7.360254 8.980186 yx. 3.109906 -3.103501 7.360256 yy. -3.103501 4.966008 -3.483105 yz. 7.360256 -3.483105 -8.980186 zx. -3.411406 7.293592 8.986592 zy. 7.293592 -3.411408 -8.986592 zz. 8.986592 -8.986592 -6.184077 param. 7:dx( 1) x y z xx. -6.184082 8.986592 -8.986592 xy. 8.986592 -3.411408 7.293592 xz. -8.986592 7.293592 -3.411408 yx. 8.980189 -3.483107 7.360257 yy. -3.483107 -4.966008 3.103502 yz. 7.360257 3.103502 -3.109905 zx. -8.980189 7.360257 -3.483107 zy. 7.360257 3.109905 -3.103502 zz. -3.483107 -3.103502 4.966008 param. 8:dy( 2) x y z xx. -4.966006 -3.483104 -3.103502 xy. -3.483104 8.980186 -7.360254 xz. -3.103502 -7.360254 -3.109905 yx. -3.411406 8.986592 -7.293592 yy. 8.986592 -6.184077 8.986592 yz. -7.293592 8.986592 -3.411408 zx. -3.109906 -7.360256 -3.103501 zy. -7.360256 8.980186 -3.483105 zz. -3.103501 -3.483105 -4.966008 param. 9:dz( 3) x y z xx. 4.966006 -3.103502 -3.483104 xy. -3.103502 3.109905 7.360254 xz. -3.483104 7.360254 -8.980186 yx. -3.109906 3.103501 7.360256 yy. 3.103501 -4.966008 -3.483105 yz. 7.360256 -3.483105 8.980186 zx. -3.411406 7.293592 -8.986592 zy. 7.293592 -3.411408 8.986592 zz. -8.986592 8.986592 -6.184077 param. 10:dx( 1) x y z xx. -6.184082 -8.986592 8.986592 xy. -8.986592 -3.411408 7.293592 xz. 8.986592 7.293592 -3.411408 yx. -8.980189 -3.483107 7.360257 yy. -3.483107 4.966008 -3.103502 yz. 7.360257 -3.103502 3.109905 zx. 8.980189 7.360257 -3.483107 zy. 7.360257 -3.109905 3.103502 zz. -3.483107 3.103502 -4.966008 param. 11:dy( 2) x y z xx. 4.966006 -3.483104 -3.103502 xy. -3.483104 -8.980186 7.360254 xz. -3.103502 7.360254 3.109905 yx. -3.411406 -8.986592 7.293592 yy. -8.986592 -6.184077 8.986592 yz. 7.293592 8.986592 -3.411408 zx. -3.109906 7.360256 3.103501 zy. 7.360256 8.980186 -3.483105 zz. 3.103501 -3.483105 -4.966008 param. 12:dz( 3) x y z xx. -4.966006 -3.103502 -3.483104 xy. -3.103502 -3.109905 -7.360254 xz. -3.483104 -7.360254 8.980186 yx. -3.109906 -3.103501 -7.360256 yy. -3.103501 -4.966008 -3.483105 yz. -7.360256 -3.483105 8.980186 zx. -3.411406 -7.293592 8.986592 zy. -7.293592 -3.411408 8.986592 zz. 8.986592 8.986592 -6.184077 param. 13:dx( 1) x y z xx. -6.184082 -8.986592 -8.986592 xy. -8.986592 -3.411408 -7.293592 xz. -8.986592 -7.293592 -3.411408 yx. -8.980189 -3.483107 -7.360257 yy. -3.483107 4.966008 3.103502 yz. -7.360257 3.103502 3.109905 zx. -8.980189 -7.360257 -3.483107 zy. -7.360257 3.109905 3.103502 zz. -3.483107 3.103502 4.966008 param. 14:dy( 2) x y z xx. 4.966006 -3.483104 3.103502 xy. -3.483104 -8.980186 -7.360254 xz. 3.103502 -7.360254 3.109905 yx. -3.411406 -8.986592 -7.293592 yy. -8.986592 -6.184077 -8.986592 yz. -7.293592 -8.986592 -3.411408 zx. 3.109906 -7.360256 3.103501 zy. -7.360256 -8.980186 -3.483105 zz. 3.103501 -3.483105 4.966008 param. 15:dz( 3) x y z xx. 4.966006 3.103502 -3.483104 xy. 3.103502 3.109905 -7.360254 xz. -3.483104 -7.360254 -8.980186 yx. 3.109906 3.103501 -7.360256 yy. 3.103501 4.966008 -3.483105 yz. -7.360256 -3.483105 -8.980186 zx. -3.411406 -7.293592 -8.986592 zy. -7.293592 -3.411408 -8.986592 zz. -8.986592 -8.986592 -6.184077 Beta derivatives [in au]( -0.080000; 0.040000, 0.040000) mode 1(1520.3 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.002851 0.000046 0.033863 xy. 0.000046 0.000191 0.000000 xz. 0.033863 0.000000 0.000191 yx. 0.000042 0.000208 0.000000 yy. 0.000208 0.000626 0.033863 yz. 0.000000 0.033863 0.000042 zx. 0.031022 0.000000 0.000208 zy. 0.000000 0.031022 0.000046 zz. 0.000208 0.000046 0.463420 x : 0.001954 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.000429 z : 0.317551 BAR : -0.116683 BAR=B(i)*MU(i)/|MU| x : 0.003257 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.000715 z : 0.529252 VEC : 0.529263 norm of Beta VEC hyper-Raman Biii^2= 0.036654 Bijj^2= 0.005629 Bijk^2= 0.000000 Intensity= 205.4380 l-depolarization ratio= 0.2663 n-depolarization ratio= 0.1536 mode 2(1520.3 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. -0.014389 0.033847 -0.000039 xy. 0.033847 -0.000963 0.000000 xz. -0.000039 0.000000 -0.000963 yx. 0.031008 -0.001051 0.000000 yy. -0.001051 0.463206 -0.000039 yz. 0.000000 -0.000039 0.031008 zx. -0.000036 0.000000 -0.001051 zy. 0.000000 -0.000036 0.033847 zz. -0.001051 0.033847 -0.000537 x : -0.009860 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.317404 z : -0.000368 BAR : 0.293381 BAR=B(i)*MU(i)/|MU| x : -0.016433 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.529007 z : -0.000613 VEC : 0.529263 norm of Beta VEC hyper-Raman Biii^2= 0.036654 Bijj^2= 0.005629 Bijk^2= 0.000000 Intensity= 205.4380 l-depolarization ratio= 0.2663 n-depolarization ratio= 0.1536 mode 3(1520.3 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.463197 0.001051 -0.000210 xy. 0.001051 0.031007 0.000000 xz. -0.000210 0.000000 0.031007 yx. 0.000963 0.033846 0.000000 yy. 0.033846 0.014385 -0.000210 yz. 0.000000 -0.000210 0.000963 zx. -0.000192 0.000000 0.033846 zy. 0.000000 -0.000192 0.001051 zz. 0.033846 0.001051 -0.002870 x : 0.317399 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.009857 z : -0.001966 BAR : -0.033994 BAR=B(i)*MU(i)/|MU| x : 0.528998 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.016429 z : -0.003277 VEC : 0.529263 norm of Beta VEC hyper-Raman Biii^2= 0.036654 Bijj^2= 0.005629 Bijk^2= 0.000000 Intensity= 205.4382 l-depolarization ratio= 0.2663 n-depolarization ratio= 0.1536 mode 4(1739.8 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.000000 0.000000 0.000000 xy. 0.000000 0.000000 0.001349 xz. 0.000000 0.001349 0.000000 yx. 0.000000 0.000000 0.001189 yy. 0.000000 0.000000 0.000000 yz. 0.001189 0.000000 0.000000 zx. 0.000000 -0.002538 0.000000 zy. -0.002538 0.000000 0.000000 zz. 0.000000 0.000000 0.000000 x : 0.000000 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.000000 z : 0.000000 BAR : 0.000000 BAR=B(i)*MU(i)/|MU| x : 0.000000 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.000000 z : 0.000000 VEC : 0.000000 norm of Beta VEC hyper-Raman Biii^2= 0.000000 Bijj^2= 0.000001 Bijk^2= 0.000000 Intensity= 0.0063 l-depolarization ratio= 100000.0000 n-depolarization ratio= 0.0000 mode 5(1739.8 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.000000 0.000000 0.000000 xy. 0.000000 0.000000 -0.002152 xz. 0.000000 -0.002152 0.000000 yx. 0.000000 0.000000 0.002244 yy. 0.000000 0.000000 0.000000 yz. 0.002244 0.000000 0.000000 zx. 0.000000 -0.000092 0.000000 zy. -0.000092 0.000000 0.000000 zz. 0.000000 0.000000 0.000000 x : 0.000000 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.000000 z : 0.000000 BAR : 0.000000 BAR=B(i)*MU(i)/|MU| x : 0.000000 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.000000 z : 0.000000 VEC : 0.000000 norm of Beta VEC hyper-Raman Biii^2= 0.000000 Bijj^2= 0.000001 Bijk^2= 0.000000 Intensity= 0.0063 l-depolarization ratio= 100000.0000 n-depolarization ratio= 0.0000 mode 6(3186.7 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.000000 0.000000 0.000000 xy. 0.000000 0.000000 -0.593059 xz. 0.000000 -0.593059 0.000000 yx. 0.000000 0.000000 -0.593059 yy. 0.000000 0.000000 0.000000 yz. -0.593059 0.000000 0.000000 zx. 0.000000 -0.593059 0.000000 zy. -0.593059 0.000000 0.000000 zz. 0.000000 0.000000 0.000000 x : 0.000000 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.000000 z : 0.000000 BAR : 0.000000 BAR=B(i)*MU(i)/|MU| x : 0.000000 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.000000 z : 0.000000 VEC : 0.000000 norm of Beta VEC hyper-Raman Biii^2= 0.120589 Bijj^2= 0.080393 Bijk^2= 0.000000 Intensity= 976.4988 l-depolarization ratio= 0.8000 n-depolarization ratio= 0.6667 mode 7(3280.0 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.003580 -0.017132 -0.266999 xy. -0.017132 -0.015288 0.000000 xz. -0.266999 0.000000 -0.015288 yx. -0.016962 -0.015441 0.000000 yy. -0.015441 0.003972 -0.266999 yz. 0.000000 -0.266999 -0.016962 zx. -0.264352 0.000000 -0.015441 zy. 0.000000 -0.264352 -0.017132 zz. -0.015441 -0.017132 0.061899 x : -0.016320 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : -0.018107 z : -0.282201 BAR : 0.089405 BAR=B(i)*MU(i)/|MU| x : -0.027200 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : -0.030178 z : -0.470335 VEC : 0.472086 norm of Beta VEC hyper-Raman Biii^2= 0.043785 Bijj^2= 0.014222 Bijk^2= 0.000000 Intensity= 281.8339 l-depolarization ratio= 0.4904 n-depolarization ratio= 0.3248 mode 8(3280.0 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. -0.023231 0.247607 -0.021682 xy. 0.247607 0.099213 0.000000 xz. -0.021682 0.000000 0.099213 yx. 0.245151 0.100207 0.000000 yy. 0.100207 -0.057403 -0.021682 yz. 0.000000 -0.021682 0.245151 zx. -0.021467 0.000000 0.100207 zy. 0.000000 -0.021467 0.247607 zz. 0.100207 0.247607 0.005027 x : 0.105912 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.261704 z : -0.022917 BAR : 0.234484 BAR=B(i)*MU(i)/|MU| x : 0.176520 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.436173 z : -0.038195 VEC : 0.472086 norm of Beta VEC hyper-Raman Biii^2= 0.043785 Bijj^2= 0.014222 Bijk^2= 0.000000 Intensity= 281.8339 l-depolarization ratio= 0.4904 n-depolarization ratio= 0.3248 mode 9(3280.0 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. -0.057511 -0.101084 -0.007861 xy. -0.101084 0.245614 0.000000 xz. -0.007861 0.000000 0.245614 yx. -0.100082 0.248074 0.000000 yy. 0.248074 0.023435 -0.007861 yz. 0.000000 -0.007861 -0.100082 zx. -0.007783 0.000000 0.248074 zy. 0.000000 -0.007783 -0.101084 zz. 0.248074 -0.101084 0.001822 x : 0.262198 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : -0.106839 z : -0.008308 BAR : -0.131361 BAR=B(i)*MU(i)/|MU| x : 0.436997 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : -0.178065 z : -0.013847 VEC : 0.472086 norm of Beta VEC hyper-Raman Biii^2= 0.043785 Bijj^2= 0.014222 Bijk^2= 0.000000 Intensity= 281.8340 l-depolarization ratio= 0.4904 n-depolarization ratio= 0.3248 STEP CPU TIME = 0.03 TOTAL CPU TIME = 2.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 7.8 SECONDS, CPU UTILIZATION IS 26.06% $TDHFX : read keyword = [RAMAN ] ******************************************************************* Raman Intensity at omega = 0.040000 Intensity expressed in [Ang.^4/AMU] ---------------------------------------------------------------- Freq |Mult| Intensity (%) |l-depol ratio|n-depol ratio [cm^-1]| | | | ---------------------------------------------------------------- 1520.3| 3.| 9.29 ( 5.2)| 0.750000| 0.857143 1739.8| 2.| 78.39 ( 44.2)| 0.750000| 0.857143 3186.7| 1.| 122.21 ( 68.8)| 0.000000| 0.000000 3280.0| 3.| 177.56 (100.0)| 0.750000| 0.857143 ---------------------------------------------------------------- ******************************************************************* $TDHFX : read keyword = [HRAMAN ] ******************************************************************* Hyper Raman Intensity at omega = 0.040000 Intensity expressed in [Ang.^6 AMU^-1 StatVolt^-2] ---------------------------------------------------------------- Freq |Mult| Intensity (%) |n-depol ratio|p-depol ratio [cm^-1]| | | | ---------------------------------------------------------------- 1520.3| 3.| 616.31 ( 63.1)| 0.266254| 0.153571 1739.8| 2.| 0.01 ( 0.0)| 99999.999999| 0.153571 3186.7| 1.| 976.50 (100.0)| 0.800000| 0.666667 3280.0| 3.| 845.50 ( 86.6)| 0.490350| 0.324811 ---------------------------------------------------------------- ******************************************************************* $TDHFX : read keyword = [D2ADX2_NI ] TDHFX:MakeHfab():begin TDHFX:MakeHfab():end STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 7.8 SECONDS, CPU UTILIZATION IS 26.15% module TDHFX GetDJKab: 1 STEP CPU TIME = 0.20 TOTAL CPU TIME = 2.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 28.00% module TDHFX GetDJKa: 15 STEP CPU TIME = 0.18 TOTAL CPU TIME = 2.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 8.2 SECONDS, CPU UTILIZATION IS 29.58% Iterative procedure to compute Beta( 0.000000; -0.040000, 0.040000) OLIX:TDHFCycleX MAXITER= 100 TOLERANCE= 0.100000E-04 ACCELERATION METHOD=DIIS 9 parameters to solve of size 120 OMEGA= 0.000000E+00 ..... INITIATING DIIS PROCEDURE ..... OLIX ITER 1: 9 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.101176E+01 OLIX ITER 2: 9 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.264794E+00 OLIX ITER 3: 9 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.101523E+00 OLIX ITER 4: 9 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.992967E-02 OLIX ITER 5: 9 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.601900E-03 Field directions xy converged within 0.506331E-05 Field directions xz converged within 0.513618E-05 Field directions yx converged within 0.506331E-05 Field directions yz converged within 0.370239E-05 Field directions zx converged within 0.513618E-05 Field directions zy converged within 0.370239E-05 OLIX ITER 6: 3 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.666409E-04 Field directions xx converged within 0.350835E-05 Field directions yy converged within 0.440342E-05 Field directions zz converged within 0.436220E-05 OLIX ITER 7: 0 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.440342E-05 Beta tensor [in au]( 0.000000; -0.040000, 0.040000) x y z xx. 0.000000 0.000000 0.000000 xy. 0.000000 0.000000 -28.047085 xz. 0.000000 -28.047085 0.000000 yx. 0.000000 0.000000 -28.047085 yy. 0.000000 0.000000 0.000000 yz. -28.047085 0.000000 0.000000 zx. 0.000000 -28.047085 0.000000 zy. -28.047085 0.000000 0.000000 zz. 0.000000 0.000000 0.000000 x : 0.000000 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.000000 z : 0.000000 BAR : 0.000000 BAR=B(i)*MU(i)/|MU| Anisotropy : 0.000000 =(Bxyz-Bxzy+Byzx-Byxz+Bzxy-Bzyx)/6 x : 0.000000 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.000000 z : 0.000000 VEC : 0.000000 norm of Beta VEC STEP CPU TIME = 0.05 TOTAL CPU TIME = 2.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 8.2 SECONDS, CPU UTILIZATION IS 29.94% module TDHFX GetDJKab: 3 STEP CPU TIME = 0.23 TOTAL CPU TIME = 2.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 8.5 SECONDS, CPU UTILIZATION IS 31.84% module TDHFX GetDJKa: 45 STEP CPU TIME = 0.24 TOTAL CPU TIME = 2.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 9.0 SECONDS, CPU UTILIZATION IS 32.78% Non-Iterative procedure to compute d2AlphadX2( -0.040000; 0.040000) Polarizability second order derivatives [in au]( -0.040000; 0.040000) param. 1:dx( 1)dx( 1) x y z x. 20.519379 0.000000 0.000000 y. 0.000000 0.561745 0.000000 z. 0.000000 0.000000 0.561745 param. 2:dx( 1)dy( 1) x y z x. 0.000000 12.195562 0.000000 y. 12.195563 0.000000 0.000000 z. 0.000000 0.000000 0.000000 param. 3:dy( 1)dy( 1) x y z x. 0.561742 0.000000 0.000000 y. 0.000000 20.519379 0.000000 z. 0.000000 0.000000 0.561745 param. 4:dx( 1)dz( 1) x y z x. 0.000000 0.000000 12.195562 y. 0.000000 0.000000 0.000000 z. 12.195563 0.000000 0.000000 param. 5:dy( 1)dz( 1) x y z x. 0.000000 0.000000 0.000000 y. 0.000000 0.000000 12.195564 z. 0.000000 12.195564 0.000000 param. 6:dz( 1)dz( 1) x y z x. 0.561742 0.000000 0.000000 y. 0.000000 0.561745 0.000000 z. 0.000000 0.000000 20.519379 param. 7:dx( 1)dx( 2) x y z x. -5.129843 1.632979 1.632979 y. 1.632978 -0.140440 0.633059 z. 1.632978 0.633059 -0.140440 param. 8:dy( 1)dx( 2) x y z x. 1.634447 -3.048890 -1.163770 y. -3.048888 -0.868488 -0.204269 z. -1.163770 -0.204270 -0.202798 param. 9:dz( 1)dx( 2) x y z x. 1.634447 -1.163770 -3.048890 y. -1.163770 -0.202798 -0.204270 z. -3.048888 -0.204269 -0.868488 param. 10:dx( 2)dx( 2) x y z x. 4.360321 -1.432582 -1.432582 y. -1.432582 0.192147 -0.505293 z. -1.432582 -0.505293 0.192147 param. 11:dx( 1)dy( 2) x y z x. -0.868488 -3.048889 0.204269 y. -3.048891 1.634447 1.163770 z. 0.204270 1.163770 -0.202798 param. 12:dy( 1)dy( 2) x y z x. -0.140440 1.632977 -0.633059 y. 1.632978 -5.129842 -1.632978 z. -0.633059 -1.632977 -0.140440 param. 13:dz( 1)dy( 2) x y z x. 0.202798 1.163770 -0.204271 y. 1.163770 -1.634447 -3.048891 z. -0.204269 -3.048889 0.868488 param. 14:dx( 2)dy( 2) x y z x. -0.542904 2.327593 0.209487 y. 2.327593 -0.542904 -0.209487 z. 0.209486 -0.209486 0.248474 param. 15:dy( 2)dy( 2) x y z x. 0.192147 -1.432581 0.505293 y. -1.432581 4.360319 1.432582 z. 0.505293 1.432581 0.192147 param. 16:dx( 1)dz( 2) x y z x. -0.868488 0.204269 -3.048889 y. 0.204270 -0.202798 1.163770 z. -3.048891 1.163770 1.634447 param. 17:dy( 1)dz( 2) x y z x. 0.202798 -0.204271 1.163770 y. -0.204269 0.868488 -3.048889 z. 1.163770 -3.048891 -1.634447 param. 18:dz( 1)dz( 2) x y z x. -0.140440 -0.633059 1.632977 y. -0.633059 -0.140440 -1.632977 z. 1.632978 -1.632978 -5.129842 param. 19:dx( 2)dz( 2) x y z x. -0.542904 0.209487 2.327593 y. 0.209486 0.248474 -0.209486 z. 2.327593 -0.209487 -0.542904 param. 20:dy( 2)dz( 2) x y z x. -0.248474 -0.209486 -0.209486 y. -0.209486 0.542904 2.327593 z. -0.209486 2.327593 0.542904 param. 21:dz( 2)dz( 2) x y z x. 0.192147 0.505293 -1.432581 y. 0.505293 0.192147 1.432581 z. -1.432581 1.432582 4.360319 param. 22:dx( 1)dx( 3) x y z x. -5.129843 1.632979 -1.632979 y. 1.632978 -0.140440 -0.633059 z. -1.632978 -0.633059 -0.140440 param. 23:dy( 1)dx( 3) x y z x. 1.634447 -3.048890 1.163770 y. -3.048888 -0.868488 0.204269 z. 1.163770 0.204270 -0.202798 param. 24:dz( 1)dx( 3) x y z x. -1.634447 1.163770 -3.048890 y. 1.163770 0.202798 -0.204270 z. -3.048888 -0.204269 0.868488 param. 25:dx( 2)dx( 3) x y z x. 0.272101 -0.200399 0.000000 y. -0.200398 -0.125355 0.000000 z. 0.000000 0.000000 0.035064 param. 26:dy( 2)dx( 3) x y z x. 0.159922 -0.147864 -0.183633 y. -0.147864 0.159922 -0.183634 z. -0.183634 -0.183634 -0.045675 param. 27:dz( 2)dx( 3) x y z x. 0.830934 -0.500385 0.434579 y. -0.500386 0.089546 -0.270262 z. 0.434580 -0.270263 -0.420534 param. 28:dx( 3)dx( 3) x y z x. 4.360321 -1.432582 1.432582 y. -1.432582 0.192147 0.505293 z. 1.432582 0.505293 0.192147 param. 29:dx( 1)dy( 3) x y z x. -0.868488 -3.048889 -0.204269 y. -3.048891 1.634447 -1.163770 z. -0.204270 -1.163770 -0.202798 param. 30:dy( 1)dy( 3) x y z x. -0.140440 1.632977 0.633059 y. 1.632978 -5.129842 1.632978 z. 0.633059 1.632977 -0.140440 param. 31:dz( 1)dy( 3) x y z x. -0.202798 -1.163770 -0.204271 y. -1.163770 1.634447 -3.048891 z. -0.204269 -3.048889 -0.868488 param. 32:dx( 2)dy( 3) x y z x. 0.159922 -0.147864 0.183633 y. -0.147864 0.159922 0.183634 z. 0.183634 0.183634 -0.045675 param. 33:dy( 2)dy( 3) x y z x. -0.125356 -0.200398 0.000000 y. -0.200399 0.272101 0.000000 z. 0.000000 0.000000 0.035064 param. 34:dz( 2)dy( 3) x y z x. -0.089546 0.500386 -0.270262 y. 0.500385 -0.830934 0.434579 z. -0.270263 0.434580 0.420534 param. 35:dx( 3)dy( 3) x y z x. -0.542904 2.327593 -0.209487 y. 2.327593 -0.542904 0.209487 z. -0.209486 0.209486 0.248474 param. 36:dy( 3)dy( 3) x y z x. 0.192147 -1.432581 -0.505293 y. -1.432581 4.360319 -1.432582 z. -0.505293 -1.432581 0.192147 param. 37:dx( 1)dz( 3) x y z x. 0.868488 -0.204269 -3.048889 y. -0.204270 0.202798 1.163770 z. -3.048891 1.163770 -1.634447 param. 38:dy( 1)dz( 3) x y z x. -0.202798 0.204271 1.163770 y. 0.204269 -0.868488 -3.048889 z. 1.163770 -3.048891 1.634447 param. 39:dz( 1)dz( 3) x y z x. -0.140440 -0.633059 -1.632977 y. -0.633059 -0.140440 1.632977 z. -1.632978 1.632978 -5.129842 param. 40:dx( 2)dz( 3) x y z x. -0.830934 0.500385 0.434579 y. 0.500386 -0.089546 -0.270262 z. 0.434580 -0.270263 0.420534 param. 41:dy( 2)dz( 3) x y z x. 0.089546 -0.500386 -0.270262 y. -0.500385 0.830934 0.434579 z. -0.270263 0.434580 -0.420534 param. 42:dz( 2)dz( 3) x y z x. 0.038589 0.127760 0.000000 y. 0.127760 0.038589 0.000000 z. 0.000000 0.000000 0.225318 param. 43:dx( 3)dz( 3) x y z x. 0.542904 -0.209487 2.327593 y. -0.209486 -0.248474 -0.209486 z. 2.327593 -0.209487 0.542904 param. 44:dy( 3)dz( 3) x y z x. 0.248474 0.209486 -0.209486 y. 0.209486 -0.542904 2.327593 z. -0.209486 2.327593 -0.542904 param. 45:dz( 3)dz( 3) x y z x. 0.192147 0.505293 1.432581 y. 0.505293 0.192147 -1.432581 z. 1.432581 -1.432582 4.360319 param. 46:dx( 1)dx( 4) x y z x. -5.129843 -1.632979 1.632979 y. -1.632978 -0.140440 -0.633059 z. 1.632978 -0.633059 -0.140440 param. 47:dy( 1)dx( 4) x y z x. -1.634447 -3.048890 1.163770 y. -3.048888 0.868488 -0.204269 z. 1.163770 -0.204270 0.202798 param. 48:dz( 1)dx( 4) x y z x. 1.634447 1.163770 -3.048890 y. 1.163770 -0.202798 0.204270 z. -3.048888 0.204269 -0.868488 param. 49:dx( 2)dx( 4) x y z x. 0.272101 0.000000 -0.200399 y. 0.000000 0.035064 0.000000 z. -0.200398 0.000000 -0.125355 param. 50:dy( 2)dx( 4) x y z x. 0.830934 0.434579 -0.500385 y. 0.434580 -0.420534 -0.270263 z. -0.500386 -0.270262 0.089546 param. 51:dz( 2)dx( 4) x y z x. 0.159922 -0.183633 -0.147864 y. -0.183634 -0.045675 -0.183634 z. -0.147864 -0.183634 0.159922 param. 52:dx( 3)dx( 4) x y z x. 0.225319 0.000000 0.000000 y. 0.000000 0.038589 0.127760 z. 0.000000 0.127760 0.038589 param. 53:dy( 3)dx( 4) x y z x. 0.420534 0.434580 -0.270263 y. 0.434579 -0.830934 0.500385 z. -0.270262 0.500386 -0.089546 param. 54:dz( 3)dx( 4) x y z x. -0.420534 -0.270263 0.434580 y. -0.270262 0.089546 -0.500386 z. 0.434579 -0.500385 0.830934 param. 55:dx( 4)dx( 4) x y z x. 4.360321 1.432582 -1.432582 y. 1.432582 0.192147 0.505293 z. -1.432582 0.505293 0.192147 param. 56:dx( 1)dy( 4) x y z x. 0.868488 -3.048889 -0.204269 y. -3.048891 -1.634447 1.163770 z. -0.204270 1.163770 0.202798 param. 57:dy( 1)dy( 4) x y z x. -0.140440 -1.632977 -0.633059 y. -1.632978 -5.129842 1.632978 z. -0.633059 1.632977 -0.140440 param. 58:dz( 1)dy( 4) x y z x. -0.202798 1.163770 0.204271 y. 1.163770 1.634447 -3.048891 z. 0.204269 -3.048889 -0.868488 param. 59:dx( 2)dy( 4) x y z x. -0.830934 0.434579 0.500385 y. 0.434580 0.420534 -0.270263 z. 0.500386 -0.270262 -0.089546 param. 60:dy( 2)dy( 4) x y z x. 0.038589 0.000000 0.127760 y. 0.000000 0.225318 0.000000 z. 0.127760 0.000000 0.038589 param. 61:dz( 2)dy( 4) x y z x. 0.089546 -0.270262 -0.500386 y. -0.270263 -0.420534 0.434580 z. -0.500385 0.434579 0.830934 param. 62:dx( 3)dy( 4) x y z x. -0.420534 0.434580 -0.270263 y. 0.434579 0.830934 -0.500385 z. -0.270262 -0.500386 0.089546 param. 63:dy( 3)dy( 4) x y z x. 0.035064 0.000000 0.000000 y. 0.000000 0.272101 -0.200399 z. 0.000000 -0.200399 -0.125355 param. 64:dz( 3)dy( 4) x y z x. -0.045675 -0.183634 -0.183634 y. -0.183634 0.159922 -0.147863 z. -0.183634 -0.147863 0.159922 param. 65:dx( 4)dy( 4) x y z x. 0.542904 2.327593 -0.209487 y. 2.327593 0.542904 -0.209487 z. -0.209486 -0.209486 -0.248474 param. 66:dy( 4)dy( 4) x y z x. 0.192147 1.432581 0.505293 y. 1.432581 4.360319 -1.432582 z. 0.505293 -1.432581 0.192147 param. 67:dx( 1)dz( 4) x y z x. -0.868488 -0.204269 -3.048891 y. -0.204270 -0.202798 -1.163770 z. -3.048891 -1.163770 1.634447 param. 68:dy( 1)dz( 4) x y z x. -0.202798 -0.204271 -1.163770 y. -0.204269 -0.868488 -3.048891 z. -1.163770 -3.048891 1.634447 param. 69:dz( 1)dz( 4) x y z x. -0.140440 0.633059 1.632976 y. 0.633059 -0.140440 1.632977 z. 1.632978 1.632978 -5.129845 param. 70:dx( 2)dz( 4) x y z x. 0.159922 0.183633 -0.147863 y. 0.183634 -0.045675 0.183634 z. -0.147864 0.183634 0.159922 param. 71:dy( 2)dz( 4) x y z x. -0.089546 -0.270262 0.500385 y. -0.270263 0.420534 0.434580 z. 0.500385 0.434579 -0.830934 param. 72:dz( 2)dz( 4) x y z x. -0.125356 0.000000 -0.200399 y. 0.000000 0.035064 0.000000 z. -0.200399 0.000000 0.272102 param. 73:dx( 3)dz( 4) x y z x. 0.420534 -0.270263 0.434580 y. -0.270262 -0.089546 0.500385 z. 0.434579 0.500385 -0.830934 param. 74:dy( 3)dz( 4) x y z x. -0.045675 0.183634 0.183634 y. 0.183634 0.159922 -0.147863 z. 0.183634 -0.147863 0.159922 param. 75:dz( 3)dz( 4) x y z x. 0.035064 0.000000 0.000000 y. 0.000000 -0.125355 -0.200399 z. 0.000000 -0.200399 0.272102 param. 76:dx( 4)dz( 4) x y z x. -0.542904 -0.209487 2.327593 y. -0.209486 0.248474 0.209486 z. 2.327593 0.209487 -0.542904 param. 77:dy( 4)dz( 4) x y z x. 0.248474 -0.209486 0.209486 y. -0.209486 -0.542904 2.327593 z. 0.209486 2.327593 -0.542904 param. 78:dz( 4)dz( 4) x y z x. 0.192147 -0.505293 -1.432581 y. -0.505293 0.192147 -1.432581 z. -1.432581 -1.432582 4.360319 param. 79:dx( 1)dx( 5) x y z x. -5.129843 -1.632979 -1.632979 y. -1.632978 -0.140440 0.633059 z. -1.632978 0.633059 -0.140440 param. 80:dy( 1)dx( 5) x y z x. -1.634447 -3.048890 -1.163770 y. -3.048888 0.868488 0.204269 z. -1.163770 0.204270 0.202798 param. 81:dz( 1)dx( 5) x y z x. -1.634447 -1.163770 -3.048890 y. -1.163770 0.202798 0.204270 z. -3.048888 0.204269 0.868488 param. 82:dx( 2)dx( 5) x y z x. 0.225319 0.000000 0.000000 y. 0.000000 0.038589 -0.127760 z. 0.000000 -0.127760 0.038589 param. 83:dy( 2)dx( 5) x y z x. 0.420534 0.434580 0.270263 y. 0.434579 -0.830934 -0.500385 z. 0.270262 -0.500386 -0.089546 param. 84:dz( 2)dx( 5) x y z x. 0.420534 0.270263 0.434580 y. 0.270262 -0.089546 -0.500386 z. 0.434579 -0.500385 -0.830934 param. 85:dx( 3)dx( 5) x y z x. 0.272101 0.000000 0.200399 y. 0.000000 0.035064 0.000000 z. 0.200398 0.000000 -0.125355 param. 86:dy( 3)dx( 5) x y z x. 0.830934 0.434579 0.500385 y. 0.434580 -0.420534 0.270263 z. 0.500386 0.270262 0.089546 param. 87:dz( 3)dx( 5) x y z x. -0.159922 0.183633 -0.147864 y. 0.183634 0.045675 -0.183634 z. -0.147864 -0.183634 -0.159922 param. 88:dx( 4)dx( 5) x y z x. 0.272101 0.200399 0.000000 y. 0.200398 -0.125355 0.000000 z. 0.000000 0.000000 0.035064 param. 89:dy( 4)dx( 5) x y z x. -0.159922 -0.147864 0.183633 y. -0.147864 -0.159922 -0.183634 z. 0.183634 -0.183634 0.045675 param. 90:dz( 4)dx( 5) x y z x. 0.830934 0.500385 0.434580 y. 0.500386 0.089546 0.270262 z. 0.434580 0.270263 -0.420533 param. 91:dx( 5)dx( 5) x y z x. 4.360321 1.432582 1.432582 y. 1.432582 0.192147 -0.505293 z. 1.432582 -0.505293 0.192147 param. 92:dx( 1)dy( 5) x y z x. 0.868488 -3.048889 0.204269 y. -3.048891 -1.634447 -1.163770 z. 0.204270 -1.163770 0.202798 param. 93:dy( 1)dy( 5) x y z x. -0.140440 -1.632977 0.633059 y. -1.632978 -5.129842 -1.632978 z. 0.633059 -1.632977 -0.140440 param. 94:dz( 1)dy( 5) x y z x. 0.202798 -1.163770 0.204271 y. -1.163770 -1.634447 -3.048891 z. 0.204269 -3.048889 0.868488 param. 95:dx( 2)dy( 5) x y z x. -0.420534 0.434580 0.270263 y. 0.434579 0.830934 0.500385 z. 0.270262 0.500386 0.089546 param. 96:dy( 2)dy( 5) x y z x. 0.035064 0.000000 0.000000 y. 0.000000 0.272101 0.200399 z. 0.000000 0.200399 -0.125355 param. 97:dz( 2)dy( 5) x y z x. 0.045675 0.183634 -0.183634 y. 0.183634 -0.159922 -0.147863 z. -0.183634 -0.147863 -0.159922 param. 98:dx( 3)dy( 5) x y z x. -0.830934 0.434579 -0.500385 y. 0.434580 0.420534 0.270263 z. -0.500386 0.270262 -0.089546 param. 99:dy( 3)dy( 5) x y z x. 0.038589 0.000000 -0.127760 y. 0.000000 0.225318 0.000000 z. -0.127760 0.000000 0.038589 param. 100:dz( 3)dy( 5) x y z x. -0.089546 0.270262 -0.500386 y. 0.270263 0.420534 0.434580 z. -0.500385 0.434579 -0.830934 param. 101:dx( 4)dy( 5) x y z x. -0.159922 -0.147864 -0.183633 y. -0.147864 -0.159922 0.183634 z. -0.183634 0.183634 0.045675 param. 102:dy( 4)dy( 5) x y z x. -0.125356 0.200398 0.000000 y. 0.200399 0.272101 0.000000 z. 0.000000 0.000000 0.035064 param. 103:dz( 4)dy( 5) x y z x. 0.089546 0.500386 0.270262 y. 0.500385 0.830934 0.434580 z. 0.270263 0.434580 -0.420533 param. 104:dx( 5)dy( 5) x y z x. 0.542904 2.327593 0.209487 y. 2.327593 0.542904 0.209487 z. 0.209486 0.209486 -0.248474 param. 105:dy( 5)dy( 5) x y z x. 0.192147 1.432581 -0.505293 y. 1.432581 4.360319 1.432582 z. -0.505293 1.432581 0.192147 param. 106:dx( 1)dz( 5) x y z x. 0.868488 0.204269 -3.048889 y. 0.204270 0.202798 -1.163770 z. -3.048891 -1.163770 -1.634447 param. 107:dy( 1)dz( 5) x y z x. 0.202798 0.204271 -1.163770 y. 0.204269 0.868488 -3.048889 z. -1.163770 -3.048891 -1.634447 param. 108:dz( 1)dz( 5) x y z x. -0.140440 0.633059 -1.632977 y. 0.633059 -0.140440 -1.632977 z. -1.632978 -1.632978 -5.129842 param. 109:dx( 2)dz( 5) x y z x. -0.420534 0.270263 0.434580 y. 0.270262 0.089546 0.500386 z. 0.434579 0.500385 0.830934 param. 110:dy( 2)dz( 5) x y z x. 0.045675 -0.183634 0.183634 y. -0.183634 -0.159922 -0.147863 z. 0.183634 -0.147863 -0.159922 param. 111:dz( 2)dz( 5) x y z x. 0.035064 0.000000 0.000000 y. 0.000000 -0.125355 0.200399 z. 0.000000 0.200399 0.272101 param. 112:dx( 3)dz( 5) x y z x. -0.159922 -0.183633 -0.147864 y. -0.183634 0.045675 0.183634 z. -0.147864 0.183634 -0.159922 param. 113:dy( 3)dz( 5) x y z x. 0.089546 0.270262 0.500386 y. 0.270263 -0.420534 0.434580 z. 0.500385 0.434579 0.830934 param. 114:dz( 3)dz( 5) x y z x. -0.125356 0.000000 0.200398 y. 0.000000 0.035064 0.000000 z. 0.200399 0.000000 0.272101 param. 115:dx( 4)dz( 5) x y z x. -0.830934 -0.500385 0.434579 y. -0.500386 -0.089546 0.270262 z. 0.434580 0.270263 0.420534 param. 116:dy( 4)dz( 5) x y z x. -0.089546 -0.500386 0.270262 y. -0.500385 -0.830934 0.434579 z. 0.270263 0.434580 0.420534 param. 117:dz( 4)dz( 5) x y z x. 0.038589 -0.127760 0.000000 y. -0.127760 0.038589 0.000000 z. 0.000000 0.000000 0.225319 param. 118:dx( 5)dz( 5) x y z x. 0.542904 0.209487 2.327593 y. 0.209486 -0.248474 0.209486 z. 2.327593 0.209487 0.542904 param. 119:dy( 5)dz( 5) x y z x. -0.248474 0.209486 0.209486 y. 0.209486 0.542904 2.327593 z. 0.209486 2.327593 0.542904 param. 120:dz( 5)dz( 5) x y z x. 0.192147 -0.505293 1.432581 y. -0.505293 0.192147 1.432581 z. 1.432581 1.432582 4.360319 Polarizability second order derivatives [in au]( -0.040000; 0.040000) dQ( 1)(w=1520.3 cm^-1)dQ( 1)(w=1520.3 cm^-1)( -0.040000; 0.040000) x y z x. -0.000053 0.000000 0.000010 y. 0.000000 -0.000053 0.000002 z. 0.000010 0.000002 0.003036 Mean : 0.000977 Anisotropy : 0.003089 dQ( 1)(w=1520.3 cm^-1)dQ( 2)(w=1520.3 cm^-1)( -0.040000; 0.040000) x y z x. -0.000001 0.000005 -0.000026 y. 0.000005 0.000004 0.000826 z. -0.000026 0.000826 -0.000004 Mean : 0.000000 Anisotropy : 0.001432 dQ( 2)(w=1520.3 cm^-1)dQ( 2)(w=1520.3 cm^-1)( -0.040000; 0.040000) x y z x. -0.000050 -0.000051 0.000000 y. -0.000051 0.003033 -0.000002 z. 0.000000 -0.000002 -0.000053 Mean : 0.000977 Anisotropy : 0.003086 dQ( 1)(w=1520.3 cm^-1)dQ( 3)(w=1520.3 cm^-1)( -0.040000; 0.040000) x y z x. 0.000019 0.000001 0.000826 y. 0.000001 0.000000 0.000026 z. 0.000826 0.000026 -0.000019 Mean : 0.000000 Anisotropy : 0.001432 dQ( 2)(w=1520.3 cm^-1)dQ( 3)(w=1520.3 cm^-1)( -0.040000; 0.040000) x y z x. -0.000096 0.000825 -0.000001 y. 0.000825 0.000096 -0.000005 z. -0.000001 -0.000005 0.000000 Mean : 0.000000 Anisotropy : 0.001439 dQ( 3)(w=1520.3 cm^-1)dQ( 3)(w=1520.3 cm^-1)( -0.040000; 0.040000) x y z x. 0.003033 0.000051 -0.000010 y. 0.000051 -0.000050 0.000000 z. -0.000010 0.000000 -0.000053 Mean : 0.000977 Anisotropy : 0.003085 dQ( 1)(w=1520.3 cm^-1)dQ( 4)(w=1739.8 cm^-1)( -0.040000; 0.040000) x y z x. 0.000000 -0.000136 0.000000 y. -0.000136 0.000000 0.000000 z. 0.000000 0.000000 0.000000 Mean : 0.000000 Anisotropy : 0.000000 dQ( 2)(w=1520.3 cm^-1)dQ( 4)(w=1739.8 cm^-1)( -0.040000; 0.040000) x y z x. 0.000000 0.000000 0.000064 y. 0.000000 0.000000 -0.000002 z. 0.000064 -0.000002 0.000000 Mean : 0.000000 Anisotropy : 0.000000 dQ( 3)(w=1520.3 cm^-1)dQ( 4)(w=1739.8 cm^-1)( -0.040000; 0.040000) x y z x. 0.000000 0.000001 0.000002 y. 0.000001 0.000000 0.000072 z. 0.000002 0.000072 0.000000 Mean : 0.000000 Anisotropy : 0.000000 dQ( 4)(w=1739.8 cm^-1)dQ( 4)(w=1739.8 cm^-1)( -0.040000; 0.040000) x y z x. 0.000367 0.000000 0.000000 y. 0.000000 0.000338 0.000000 z. 0.000000 0.000000 0.000695 Mean : 0.000467 Anisotropy : 0.000000 dQ( 1)(w=1520.3 cm^-1)dQ( 5)(w=1739.8 cm^-1)( -0.040000; 0.040000) x y z x. 0.000000 -0.000005 0.000000 y. -0.000005 0.000000 -0.000001 z. 0.000000 -0.000001 0.000000 Mean : 0.000000 Anisotropy : 0.000000 dQ( 2)(w=1520.3 cm^-1)dQ( 5)(w=1739.8 cm^-1)( -0.040000; 0.040000) x y z x. 0.000000 0.000000 0.000120 y. 0.000000 0.000000 0.000004 z. 0.000120 0.000004 0.000000 Mean : 0.000000 Anisotropy : 0.000000 dQ( 3)(w=1520.3 cm^-1)dQ( 5)(w=1739.8 cm^-1)( -0.040000; 0.040000) x y z x. 0.000000 0.000000 0.000004 y. 0.000000 0.000000 -0.000115 z. 0.000004 -0.000115 0.000000 Mean : 0.000000 Anisotropy : 0.000000 dQ( 4)(w=1739.8 cm^-1)dQ( 5)(w=1739.8 cm^-1)( -0.040000; 0.040000) x y z x. -0.000206 0.000000 0.000000 y. 0.000000 0.000190 0.000000 z. 0.000000 0.000000 0.000017 Mean : 0.000000 Anisotropy : 0.000000 dQ( 5)(w=1739.8 cm^-1)dQ( 5)(w=1739.8 cm^-1)( -0.040000; 0.040000) x y z x. 0.000567 0.000000 0.000000 y. 0.000000 0.000595 0.000000 z. 0.000000 0.000000 0.000238 Mean : 0.000467 Anisotropy : 0.000000 dQ( 1)(w=1520.3 cm^-1)dQ( 6)(w=3186.7 cm^-1)( -0.040000; 0.040000) x y z x. 0.000000 0.000564 0.000001 y. 0.000564 0.000000 0.000003 z. 0.000001 0.000003 0.000000 Mean : 0.000000 Anisotropy : 0.000000 dQ( 2)(w=1520.3 cm^-1)dQ( 6)(w=3186.7 cm^-1)( -0.040000; 0.040000) x y z x. 0.000000 -0.000001 0.000564 y. -0.000001 0.000000 -0.000018 z. 0.000564 -0.000018 0.000000 Mean : 0.000000 Anisotropy : 0.000000 dQ( 3)(w=1520.3 cm^-1)dQ( 6)(w=3186.7 cm^-1)( -0.040000; 0.040000) x y z x. 0.000000 -0.000003 0.000018 y. -0.000003 0.000000 0.000564 z. 0.000018 0.000564 0.000000 Mean : 0.000000 Anisotropy : 0.000000 dQ( 4)(w=1739.8 cm^-1)dQ( 6)(w=3186.7 cm^-1)( -0.040000; 0.040000) x y z x. 0.000674 0.000000 0.000000 y. 0.000000 0.000594 0.000000 z. 0.000000 0.000000 -0.001269 Mean : 0.000000 Anisotropy : 0.001905 dQ( 5)(w=1739.8 cm^-1)dQ( 6)(w=3186.7 cm^-1)( -0.040000; 0.040000) x y z x. -0.001076 0.000000 0.000000 y. 0.000000 0.001122 0.000000 z. 0.000000 0.000000 -0.000046 Mean : 0.000000 Anisotropy : 0.001905 dQ( 6)(w=3186.7 cm^-1)dQ( 6)(w=3186.7 cm^-1)( -0.040000; 0.040000) x y z x. 0.001616 0.000000 0.000000 y. 0.000000 0.001616 0.000000 z. 0.000000 0.000000 0.001616 Mean : 0.001616 Anisotropy : 0.000000 dQ( 1)(w=1520.3 cm^-1)dQ( 7)(w=3280.0 cm^-1)( -0.040000; 0.040000) x y z x. 0.000428 -0.000001 -0.000078 y. -0.000001 0.000428 -0.000080 z. -0.000078 -0.000080 -0.001693 Mean : -0.000279 Anisotropy : 0.002129 dQ( 2)(w=1520.3 cm^-1)dQ( 7)(w=3280.0 cm^-1)( -0.040000; 0.040000) x y z x. 0.000030 -0.000068 0.000038 y. -0.000068 -0.000110 -0.001214 z. 0.000038 -0.001214 0.000029 Mean : -0.000017 Anisotropy : 0.002111 dQ( 3)(w=1520.3 cm^-1)dQ( 7)(w=3280.0 cm^-1)( -0.040000; 0.040000) x y z x. -0.000100 -0.000080 -0.001213 y. -0.000080 0.000019 -0.000037 z. -0.001213 -0.000037 0.000036 Mean : -0.000015 Anisotropy : 0.002111 dQ( 4)(w=1739.8 cm^-1)dQ( 7)(w=3280.0 cm^-1)( -0.040000; 0.040000) x y z x. 0.000000 0.001351 -0.000041 y. 0.001351 0.000000 -0.000042 z. -0.000041 -0.000042 0.000000 Mean : 0.000000 Anisotropy : 0.002343 dQ( 5)(w=1739.8 cm^-1)dQ( 7)(w=3280.0 cm^-1)( -0.040000; 0.040000) x y z x. 0.000000 0.000049 -0.000077 y. 0.000049 0.000000 0.000066 z. -0.000077 0.000066 0.000000 Mean : 0.000000 Anisotropy : 0.000000 dQ( 6)(w=3186.7 cm^-1)dQ( 7)(w=3280.0 cm^-1)( -0.040000; 0.040000) x y z x. 0.000000 0.001772 0.000114 y. 0.001772 0.000000 0.000102 z. 0.000114 0.000102 0.000000 Mean : 0.000000 Anisotropy : 0.003081 dQ( 7)(w=3280.0 cm^-1)dQ( 7)(w=3280.0 cm^-1)( -0.040000; 0.040000) x y z x. 0.001522 0.000011 0.000165 y. 0.000011 0.001521 0.000183 z. 0.000165 0.000183 0.000441 Mean : 0.001161 Anisotropy : 0.001161 dQ( 1)(w=1520.3 cm^-1)dQ( 8)(w=3280.0 cm^-1)( -0.040000; 0.040000) x y z x. 0.000038 0.000008 0.000455 y. 0.000008 0.000036 0.001126 z. 0.000455 0.001126 -0.000139 Mean : -0.000022 Anisotropy : 0.002111 dQ( 2)(w=1520.3 cm^-1)dQ( 8)(w=3280.0 cm^-1)( -0.040000; 0.040000) x y z x. -0.000417 0.000421 0.000003 y. 0.000421 0.001574 -0.000100 z. 0.000003 -0.000100 -0.000392 Mean : 0.000255 Anisotropy : 0.002116 dQ( 3)(w=1520.3 cm^-1)dQ( 8)(w=3280.0 cm^-1)( -0.040000; 0.040000) x y z x. 0.000622 0.001140 -0.000101 y. 0.001140 -0.000112 -0.000010 z. -0.000101 -0.000010 -0.000172 Mean : 0.000113 Anisotropy : 0.002125 dQ( 4)(w=1739.8 cm^-1)dQ( 8)(w=3280.0 cm^-1)( -0.040000; 0.040000) x y z x. 0.000000 0.000110 0.000587 y. 0.000110 0.000000 0.000270 z. 0.000587 0.000270 0.000000 Mean : 0.000000 Anisotropy : 0.001135 dQ( 5)(w=1739.8 cm^-1)dQ( 8)(w=3280.0 cm^-1)( -0.040000; 0.040000) x y z x. 0.000000 0.000004 0.001108 y. 0.000004 0.000000 -0.000430 z. 0.001108 -0.000430 0.000000 Mean : 0.000000 Anisotropy : 0.002059 dQ( 6)(w=3186.7 cm^-1)dQ( 8)(w=3280.0 cm^-1)( -0.040000; 0.040000) x y z x. 0.000000 0.000144 -0.001643 y. 0.000144 0.000000 -0.000665 z. -0.001643 -0.000665 0.000000 Mean : 0.000000 Anisotropy : 0.003081 dQ( 7)(w=3280.0 cm^-1)dQ( 8)(w=3280.0 cm^-1)( -0.040000; 0.040000) x y z x. 0.000024 -0.000111 -0.000529 y. -0.000111 0.000064 -0.001317 z. -0.000529 -0.001317 -0.000088 Mean : 0.000000 Anisotropy : 0.002470 dQ( 8)(w=3280.0 cm^-1)dQ( 8)(w=3280.0 cm^-1)( -0.040000; 0.040000) x y z x. 0.001372 0.000994 -0.000087 y. 0.000994 0.000593 -0.000215 z. -0.000087 -0.000215 0.001518 Mean : 0.001161 Anisotropy : 0.001967 dQ( 1)(w=1520.3 cm^-1)dQ( 9)(w=3280.0 cm^-1)( -0.040000; 0.040000) x y z x. 0.000023 -0.000001 0.001128 y. -0.000001 0.000009 -0.000460 z. 0.001128 -0.000460 -0.000052 Mean : -0.000007 Anisotropy : 0.002111 dQ( 2)(w=1520.3 cm^-1)dQ( 9)(w=3280.0 cm^-1)( -0.040000; 0.040000) x y z x. 0.000113 0.001142 0.000000 y. 0.001142 -0.000628 -0.000035 z. 0.000000 -0.000035 0.000175 Mean : -0.000113 Anisotropy : 0.002125 dQ( 3)(w=1520.3 cm^-1)dQ( 9)(w=3280.0 cm^-1)( -0.040000; 0.040000) x y z x. 0.001577 -0.000425 -0.000043 y. -0.000425 -0.000418 0.000002 z. -0.000043 0.000002 -0.000392 Mean : 0.000256 Anisotropy : 0.002116 dQ( 4)(w=1739.8 cm^-1)dQ( 9)(w=3280.0 cm^-1)( -0.040000; 0.040000) x y z x. 0.000000 0.000040 -0.000240 y. 0.000040 0.000000 0.000667 z. -0.000240 0.000667 0.000000 Mean : 0.000000 Anisotropy : 0.001230 dQ( 5)(w=1739.8 cm^-1)dQ( 9)(w=3280.0 cm^-1)( -0.040000; 0.040000) x y z x. 0.000000 0.000001 -0.000452 y. 0.000001 0.000000 -0.001064 z. -0.000452 -0.001064 0.000000 Mean : 0.000000 Anisotropy : 0.002003 dQ( 6)(w=3186.7 cm^-1)dQ( 9)(w=3280.0 cm^-1)( -0.040000; 0.040000) x y z x. 0.000000 0.000052 0.000671 y. 0.000052 0.000000 -0.001646 z. 0.000671 -0.001646 0.000000 Mean : 0.000000 Anisotropy : 0.003081 dQ( 7)(w=3280.0 cm^-1)dQ( 9)(w=3280.0 cm^-1)( -0.040000; 0.040000) x y z x. 0.000058 -0.000054 -0.001325 y. -0.000054 -0.000026 0.000543 z. -0.001325 0.000543 -0.000032 Mean : 0.000000 Anisotropy : 0.002483 dQ( 8)(w=3280.0 cm^-1)dQ( 9)(w=3280.0 cm^-1)( -0.040000; 0.040000) x y z x. -0.000378 0.001028 -0.000124 y. 0.001028 0.000381 0.000005 z. -0.000124 0.000005 -0.000003 Mean : 0.000000 Anisotropy : 0.001909 dQ( 9)(w=3280.0 cm^-1)dQ( 9)(w=3280.0 cm^-1)( -0.040000; 0.040000) x y z x. 0.000590 -0.001005 -0.000078 y. -0.001005 0.001370 0.000032 z. -0.000078 0.000032 0.001524 Mean : 0.001161 Anisotropy : 0.001950 STEP CPU TIME = 0.04 TOTAL CPU TIME = 3.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 9.3 SECONDS, CPU UTILIZATION IS 32.11% $TDHFX : read keyword = [D2BDX2_NI ] Iterative procedure to compute Gamma( 0.000000; -0.080000, 0.040000, 0.040000) OLIX:TDHFCycleX MAXITER= 100 TOLERANCE= 0.100000E-04 ACCELERATION METHOD=DIIS 27 parameters to solve of size 120 OMEGA= 0.000000E+00 ..... INITIATING DIIS PROCEDURE ..... OLIX ITER 1: 27 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.451463E+01 OLIX ITER 2: 27 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.149355E+01 OLIX ITER 3: 27 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.377638E+00 OLIX ITER 4: 27 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.181150E-01 OLIX ITER 5: 27 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.489592E-03 OLIX ITER 6: 27 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.161340E-03 Field directions xxy converged within 0.827842E-05 Field directions xxz converged within 0.811184E-05 Field directions xyx converged within 0.656097E-05 Field directions xyy converged within 0.860302E-05 Field directions xyz converged within 0.325082E-05 Field directions xzx converged within 0.642895E-05 Field directions xzy converged within 0.334140E-05 Field directions xzz converged within 0.860302E-05 Field directions yxx converged within 0.656096E-05 Field directions yxy converged within 0.860302E-05 Field directions yxz converged within 0.325082E-05 Field directions yyy converged within 0.774012E-05 Field directions yyz converged within 0.811184E-05 Field directions yzx converged within 0.447529E-05 Field directions yzy converged within 0.642895E-05 Field directions yzz converged within 0.656096E-05 Field directions zxx converged within 0.642895E-05 Field directions zxy converged within 0.334141E-05 Field directions zxz converged within 0.860302E-05 Field directions zyx converged within 0.447529E-05 Field directions zyy converged within 0.642895E-05 Field directions zyz converged within 0.656096E-05 Field directions zzy converged within 0.827842E-05 Field directions zzz converged within 0.758438E-05 OLIX ITER 7: 3 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.108550E-04 Field directions xxx converged within 0.702829E-06 Field directions yyx converged within 0.210548E-05 Field directions zzx converged within 0.214262E-05 OLIX ITER 8: 0 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.214262E-05 Gamma tensor [in au]( 0.000000; -0.080000, 0.040000, 0.040000) xxxx -32.185649 yyyy -32.185648 zzzz -32.185648 xxyy 71.334912 yyxx 71.334907 zzxx 71.334907 xxzz 71.334912 yyzz 71.334907 zzyy 71.334907 xyxy 71.943193 yxyx 71.943193 zxzx 71.943193 xzxz 71.943193 yzyz 71.943193 zyzy 71.943193 xyyx 71.943193 yxxy 71.943193 zxxz 71.943193 xzzx 71.943193 yzzy 71.943193 zyyz 71.943193 Mean : 66.777129 STEP CPU TIME = 0.11 TOTAL CPU TIME = 3.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.4 SECONDS, CPU UTILIZATION IS 32.87% Iterative procedure to compute dAlphadX( 0.080000; -0.080000) OLIX:TDHFCycleX MAXITER= 100 TOLERANCE= 0.100000E-04 ACCELERATION METHOD=DIIS 45 parameters to solve of size 120 OMEGA=-0.800000E-01 ..... INITIATING DIIS PROCEDURE ..... OLIX ITER 1: 45 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.483256E+00 OLIX ITER 2: 45 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.182900E+00 OLIX ITER 3: 45 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.882318E-01 OLIX ITER 4: 45 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.653982E-02 OLIX ITER 5: 45 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.929618E-03 OLIX ITER 6: 45 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.125414E-03 Field direction x coord. 1x converged within 0.858212E-05 Field direction y coord. 1x converged within 0.156369E-05 Field direction z coord. 1x converged within 0.155757E-05 Field direction x coord. 1y converged within 0.156369E-05 Field direction y coord. 1y converged within 0.665233E-05 Field direction z coord. 1y converged within 0.204236E-05 Field direction x coord. 1z converged within 0.155757E-05 Field direction y coord. 1z converged within 0.204236E-05 Field direction z coord. 1z converged within 0.654262E-05 Field direction y coord. 2x converged within 0.931494E-05 Field direction z coord. 2x converged within 0.983609E-05 Field direction x coord. 2y converged within 0.900239E-05 Field direction z coord. 2y converged within 0.922651E-05 Field direction x coord. 2z converged within 0.956222E-05 Field direction y coord. 2z converged within 0.933457E-05 Field direction y coord. 3x converged within 0.896903E-05 Field direction z coord. 3x converged within 0.849752E-05 Field direction x coord. 3y converged within 0.860851E-05 Field direction x coord. 3z converged within 0.810201E-05 Field direction z coord. 4x converged within 0.970063E-05 Field direction x coord. 4y converged within 0.996621E-05 Field direction z coord. 4y converged within 0.857122E-05 Field direction x coord. 4z converged within 0.945970E-05 Field direction y coord. 4z converged within 0.859508E-05 Field direction y coord. 5x converged within 0.912492E-05 Field direction z coord. 5x converged within 0.964607E-05 Field direction x coord. 5y converged within 0.878795E-05 Field direction z coord. 5y converged within 0.972987E-05 Field direction x coord. 5z converged within 0.934778E-05 Field direction y coord. 5z converged within 0.962182E-05 OLIX ITER 7: 15 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.144944E-04 Field direction x coord. 2x converged within 0.104398E-05 Field direction y coord. 2y converged within 0.855834E-06 Field direction z coord. 2z converged within 0.855825E-06 Field direction x coord. 3x converged within 0.107237E-05 Field direction y coord. 3y converged within 0.855826E-06 Field direction z coord. 3y converged within 0.963990E-06 Field direction y coord. 3z converged within 0.100382E-05 Field direction z coord. 3z converged within 0.855828E-06 Field direction x coord. 4x converged within 0.109376E-05 Field direction y coord. 4x converged within 0.138103E-05 Field direction y coord. 4y converged within 0.855834E-06 Field direction z coord. 4z converged within 0.855828E-06 Field direction x coord. 5x converged within 0.110706E-05 Field direction y coord. 5y converged within 0.855823E-06 Field direction z coord. 5z converged within 0.855831E-06 OLIX ITER 8: 0 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 0.138103E-05 Alpha derivatives [in au]( 0.080000; -0.080000) param. 1:dx( 1) x y z x. 0.000000 0.000000 0.000000 y. 0.000000 0.000000 -4.522397 z. 0.000000 -4.522397 0.000000 param. 2:dy( 1) x y z x. 0.000000 0.000000 -4.522397 y. 0.000000 0.000000 0.000000 z. -4.522397 0.000000 0.000000 param. 3:dz( 1) x y z x. 0.000000 -4.522397 0.000000 y. -4.522397 0.000000 0.000000 z. 0.000000 0.000000 0.000000 param. 4:dx( 2) x y z x. 4.091387 -2.040588 -2.040588 y. -2.040588 0.580145 1.130603 z. -2.040588 1.130603 0.580145 param. 5:dy( 2) x y z x. -0.580145 2.040588 1.130603 y. 2.040588 -4.091387 -2.040588 z. 1.130603 -2.040588 -0.580145 param. 6:dz( 2) x y z x. -0.580145 1.130603 2.040588 y. 1.130603 -0.580145 -2.040588 z. 2.040588 -2.040588 -4.091387 param. 7:dx( 3) x y z x. -4.091387 2.040588 -2.040588 y. 2.040588 -0.580145 1.130603 z. -2.040588 1.130603 -0.580145 param. 8:dy( 3) x y z x. 0.580145 -2.040588 1.130604 y. -2.040588 4.091387 -2.040588 z. 1.130603 -2.040588 0.580145 param. 9:dz( 3) x y z x. -0.580145 1.130604 -2.040588 y. 1.130603 -0.580145 2.040588 z. -2.040588 2.040588 -4.091387 param. 10:dx( 4) x y z x. -4.091387 -2.040588 2.040588 y. -2.040588 -0.580145 1.130603 z. 2.040588 1.130604 -0.580145 param. 11:dy( 4) x y z x. -0.580145 -2.040588 1.130603 y. -2.040588 -4.091387 2.040588 z. 1.130603 2.040588 -0.580145 param. 12:dz( 4) x y z x. 0.580145 1.130603 -2.040588 y. 1.130603 0.580145 -2.040588 z. -2.040588 -2.040588 4.091387 param. 13:dx( 5) x y z x. 4.091387 2.040588 2.040588 y. 2.040588 0.580145 1.130603 z. 2.040588 1.130603 0.580145 param. 14:dy( 5) x y z x. 0.580145 2.040588 1.130603 y. 2.040588 4.091387 2.040588 z. 1.130603 2.040588 0.580145 param. 15:dz( 5) x y z x. 0.580145 1.130603 2.040588 y. 1.130603 0.580145 2.040588 z. 2.040588 2.040588 4.091387 Alpha derivatives [in au]( 0.080000; -0.080000) mode 1(1520.3 cm^-1)( 0.080000; -0.080000) x y z x. 0.000000 0.031987 0.000043 y. 0.031987 0.000000 0.000197 z. 0.000043 0.000197 0.000000 Mean : 0.000000 Anisotropy : 0.055404 Raman Ak= 0.000000 Gk= 0.662391 Intensity= 3.0713 l-depolarization ratio= 0.7500 n-depolarization ratio= 0.8571 mode 2(1520.3 cm^-1)( 0.080000; -0.080000) x y z x. 0.000000 -0.000037 0.031972 y. -0.000037 0.000000 -0.000993 z. 0.031972 -0.000993 0.000000 Mean : 0.000000 Anisotropy : 0.055404 Raman Ak= 0.000000 Gk= 0.662391 Intensity= 3.0713 l-depolarization ratio= 0.7500 n-depolarization ratio= 0.8571 mode 3(1520.3 cm^-1)( 0.080000; -0.080000) x y z x. 0.000000 -0.000198 0.000993 y. -0.000198 0.000000 0.031971 z. 0.000993 0.031971 0.000000 Mean : 0.000000 Anisotropy : 0.055404 Raman Ak= 0.000000 Gk= 0.662391 Intensity= 3.0713 l-depolarization ratio= 0.7500 n-depolarization ratio= 0.8571 mode 4(1739.8 cm^-1)( 0.080000; -0.080000) x y z x. 0.071058 0.000000 0.000000 y. 0.000000 0.062628 0.000000 z. 0.000000 0.000000 -0.133686 Mean : 0.000000 Anisotropy : 0.200661 Raman Ak= 0.000000 Gk= 2.399038 Intensity= 40.2877 l-depolarization ratio= 0.7500 n-depolarization ratio= 0.8571 mode 5(1739.8 cm^-1)( 0.080000; -0.080000) x y z x. -0.113342 0.000000 0.000000 y. 0.000000 0.118209 0.000000 z. 0.000000 0.000000 -0.004867 Mean : 0.000000 Anisotropy : 0.200661 Raman Ak= 0.000000 Gk= 2.399038 Intensity= 40.2877 l-depolarization ratio= 0.7500 n-depolarization ratio= 0.8571 mode 6(3186.7 cm^-1)( 0.080000; -0.080000) x y z x. 0.141480 0.000000 0.000000 y. 0.000000 0.141480 0.000000 z. 0.000000 0.000000 0.141480 Mean : 0.141480 Anisotropy : 0.000000 Raman Ak= 1.691485 Gk= 0.000000 Intensity= 128.7504 l-depolarization ratio= 0.0000 n-depolarization ratio= 0.0000 mode 7(3280.0 cm^-1)( 0.080000; -0.080000) x y z x. 0.000000 0.143781 0.009226 y. 0.143781 0.000000 0.008315 z. 0.009226 0.008315 0.000000 Mean : 0.000000 Anisotropy : 0.249964 Raman Ak= 0.000000 Gk= 2.988481 Intensity= 62.5171 l-depolarization ratio= 0.7500 n-depolarization ratio= 0.8571 mode 8(3280.0 cm^-1)( 0.080000; -0.080000) x y z x. 0.000000 0.011676 -0.133338 y. 0.011676 0.000000 -0.053962 z. -0.133338 -0.053962 0.000000 Mean : 0.000000 Anisotropy : 0.249964 Raman Ak= 0.000000 Gk= 2.988481 Intensity= 62.5171 l-depolarization ratio= 0.7500 n-depolarization ratio= 0.8571 mode 9(3280.0 cm^-1)( 0.080000; -0.080000) x y z x. 0.000000 0.004233 0.054435 y. 0.004233 0.000000 -0.133590 z. 0.054435 -0.133590 0.000000 Mean : 0.000000 Anisotropy : 0.249964 Raman Ak= 0.000000 Gk= 2.988481 Intensity= 62.5171 l-depolarization ratio= 0.7500 n-depolarization ratio= 0.8571 STEP CPU TIME = 0.23 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 34.48% module TDHFX GetDJKab: 3 STEP CPU TIME = 0.22 TOTAL CPU TIME = 3.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.9 SECONDS, CPU UTILIZATION IS 35.87% module TDHFX GetDJKa: 45 STEP CPU TIME = 0.24 TOTAL CPU TIME = 3.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.1 SECONDS, CPU UTILIZATION IS 37.35% Non-Iterative procedure to compute d2BetadX2( -0.080000; 0.040000, 0.040000) 5 12 17 17 1 3 3 15 120 Step 1 Step 2 Step 3 Step 4 Step 5 Step 6a Step 6b Step 7a Step 7b Step 7c Step 8a Step 8b First Hyperpolarizability second order derivatives [in au]( -0.080000; 0.040000, 0.040000) param. 1:dx( 1)dx( 1) x y z xx. 0.000000 0.000000 0.000000 xy. 0.000000 0.000000 -1.690304 xz. 0.000000 -1.690304 0.000000 yx. 0.000000 0.000000 -1.997566 yy. 0.000000 0.000000 0.000000 yz. -1.997566 0.000000 0.000000 zx. 0.000000 -1.997566 0.000000 zy. -1.997566 0.000000 0.000000 zz. 0.000000 0.000000 0.000000 param. 2:dx( 1)dy( 1) x y z xx. 0.000000 0.000000 4.096172 xy. 0.000000 0.000000 0.000000 xz. 4.096172 0.000000 0.000000 yx. 0.000000 0.000000 0.000000 yy. 0.000000 0.000000 4.096175 yz. 0.000000 4.096175 0.000000 zx. 4.215361 0.000000 0.000000 zy. 0.000000 4.215365 0.000000 zz. 0.000000 0.000000 -4.284682 param. 3:dy( 1)dy( 1) x y z xx. 0.000000 0.000000 0.000000 xy. 0.000000 0.000000 -1.997559 xz. 0.000000 -1.997559 0.000000 yx. 0.000000 0.000000 -1.690301 yy. 0.000000 0.000000 0.000000 yz. -1.690301 0.000000 0.000000 zx. 0.000000 -1.997557 0.000000 zy. -1.997557 0.000000 0.000000 zz. 0.000000 0.000000 0.000000 param. 4:dx( 1)dz( 1) x y z xx. 0.000000 4.096172 0.000000 xy. 4.096172 0.000000 0.000000 xz. 0.000000 0.000000 0.000000 yx. 4.215361 0.000000 0.000000 yy. 0.000000 -4.284682 0.000000 yz. 0.000000 0.000000 4.215365 zx. 0.000000 0.000000 0.000000 zy. 0.000000 0.000000 4.096175 zz. 0.000000 4.096175 0.000000 param. 5:dy( 1)dz( 1) x y z xx. -4.284670 0.000000 0.000000 xy. 0.000000 4.215365 0.000000 xz. 0.000000 0.000000 4.215365 yx. 0.000000 4.096181 0.000000 yy. 4.096181 0.000000 0.000000 yz. 0.000000 0.000000 0.000000 zx. 0.000000 0.000000 4.096181 zy. 0.000000 0.000000 0.000000 zz. 4.096181 0.000000 0.000000 param. 6:dz( 1)dz( 1) x y z xx. 0.000000 0.000000 0.000000 xy. 0.000000 0.000000 -1.997559 xz. 0.000000 -1.997559 0.000000 yx. 0.000000 0.000000 -1.997557 yy. 0.000000 0.000000 0.000000 yz. -1.997557 0.000000 0.000000 zx. 0.000000 -1.690301 0.000000 zy. -1.690301 0.000000 0.000000 zz. 0.000000 0.000000 0.000000 param. 7:dx( 1)dx( 2) x y z xx. 5.707286 -6.719149 -6.719149 xy. -6.719149 1.725278 0.422599 xz. -6.719149 0.422599 1.725278 yx. -6.645568 1.919383 0.499411 yy. 1.919383 5.914983 3.406952 yz. 0.499411 3.406952 3.496157 zx. -6.645568 0.499411 1.919383 zy. 0.499411 3.496157 3.406952 zz. 1.919383 3.406952 5.914983 param. 8:dy( 1)dx( 2) x y z xx. 2.365693 6.056596 -1.024060 xy. 6.056596 -3.096241 2.268835 xz. -1.024060 2.268835 3.496180 yx. 5.960026 -3.169820 2.253841 yy. -3.169820 1.929035 -1.024052 yz. 2.253841 -1.024052 -2.181089 zx. -1.053860 2.268834 3.406977 zy. 2.268834 -1.053852 -2.196769 zz. 3.406977 -2.196769 1.071142 param. 9:dz( 1)dx( 2) x y z xx. 2.365693 -1.024060 6.056596 xy. -1.024060 3.496180 2.268835 xz. 6.056596 2.268835 -3.096241 yx. -1.053860 3.406977 2.268834 yy. 3.406977 1.071142 -2.196769 yz. 2.268834 -2.196769 -1.053852 zx. 5.960026 2.253841 -3.169820 zy. 2.253841 -2.181089 -1.024052 zz. -3.169820 -1.024052 1.929035 param. 10:dx( 2)dx( 2) x y z xx. -7.619083 8.691022 8.691022 xy. 8.691022 3.545513 -1.207192 xz. 8.691022 -1.207192 3.545513 yx. 8.622209 3.426255 -1.237323 yy. 3.426255 -4.063989 -2.581991 yz. -1.237323 -2.581991 -2.653856 zx. 8.622209 -1.237323 3.426255 zy. -1.237323 -2.653856 -2.581991 zz. 3.426255 -2.581991 -4.063989 param. 11:dx( 1)dy( 2) x y z xx. -1.929038 3.169822 -1.024051 xy. 3.169822 -5.960025 2.253841 xz. -1.024051 2.253841 2.181089 yx. 3.096246 -6.056599 2.268835 yy. -6.056599 -2.365687 -1.024059 yz. 2.268835 -1.024059 -3.496180 zx. -1.053851 2.268834 2.196768 zy. 2.268834 -1.053860 -3.406978 zz. 2.196768 -3.406978 1.071142 param. 12:dy( 1)dy( 2) x y z xx. -5.914983 -1.919381 3.406950 xy. -1.919381 6.645567 0.499410 xz. 3.406950 0.499410 -3.496156 yx. -1.725279 6.719147 0.422598 yy. 6.719147 -5.707274 -6.719148 yz. 0.422598 -6.719148 -1.725278 zx. 3.496155 0.499409 -3.406951 zy. 0.499409 -6.645566 -1.919381 zz. -3.406951 -1.919381 5.914983 param. 13:dz( 1)dy( 2) x y z xx. 1.071139 3.406978 2.196767 xy. 3.406978 -1.053860 -2.268835 xz. 2.196767 -2.268835 -1.053852 yx. 3.496180 -1.024061 -2.268837 yy. -1.024061 2.365687 -6.056596 yz. -2.268837 -6.056596 -3.096241 zx. 2.181085 -2.253842 -1.024054 zy. -2.253842 -5.960026 -3.169819 zz. -1.024054 -3.169819 -1.929035 param. 14:dx( 2)dy( 2) x y z xx. -4.778651 -4.864348 0.417939 xy. -4.864348 4.791633 0.520563 xz. 0.417939 0.520563 -3.615945 yx. -4.791635 4.864350 0.520564 yy. 4.864350 4.778649 0.417939 yz. 0.520564 0.417939 3.615945 zx. 0.459358 0.508842 -3.595599 zy. 0.508842 0.459358 3.595599 zz. -3.595599 3.595599 -0.964576 param. 15:dy( 2)dy( 2) x y z xx. 4.063986 -3.426255 -2.581990 xy. -3.426255 -8.622208 -1.237322 xz. -2.581990 -1.237322 2.653856 yx. -3.545511 -8.691023 -1.207194 yy. -8.691023 7.619075 8.691021 yz. -1.207194 8.691021 -3.545513 zx. -2.653854 -1.237324 2.581990 zy. -1.237324 8.622208 -3.426256 zz. 2.581990 -3.426256 -4.063989 param. 16:dx( 1)dz( 2) x y z xx. -1.929038 -1.024051 3.169822 xy. -1.024051 2.181089 2.253841 xz. 3.169822 2.253841 -5.960025 yx. -1.053851 2.196768 2.268834 yy. 2.196768 1.071142 -3.406978 yz. 2.268834 -3.406978 -1.053860 zx. 3.096246 2.268835 -6.056599 zy. 2.268835 -3.496180 -1.024059 zz. -6.056599 -1.024059 -2.365687 param. 17:dy( 1)dz( 2) x y z xx. 1.071139 2.196767 3.406978 xy. 2.196767 -1.053852 -2.268835 xz. 3.406978 -2.268835 -1.053860 yx. 2.181085 -1.024054 -2.253842 yy. -1.024054 -1.929035 -3.169819 yz. -2.253842 -3.169819 -5.960026 zx. 3.496180 -2.268837 -1.024061 zy. -2.268837 -3.096241 -6.056596 zz. -1.024061 -6.056596 2.365687 param. 18:dz( 1)dz( 2) x y z xx. -5.914983 3.406950 -1.919381 xy. 3.406950 -3.496156 0.499410 xz. -1.919381 0.499410 6.645567 yx. 3.496155 -3.406951 0.499409 yy. -3.406951 5.914983 -1.919381 yz. 0.499409 -1.919381 -6.645566 zx. -1.725279 0.422598 6.719147 zy. 0.422598 -1.725278 -6.719148 zz. 6.719147 -6.719148 -5.707274 param. 19:dx( 2)dz( 2) x y z xx. -4.778651 0.417939 -4.864348 xy. 0.417939 -3.615945 0.520563 xz. -4.864348 0.520563 4.791633 yx. 0.459358 -3.595599 0.508842 yy. -3.595599 -0.964576 3.595599 yz. 0.508842 3.595599 0.459358 zx. -4.791635 0.520564 4.864350 zy. 0.520564 3.615945 0.417939 zz. 4.864350 0.417939 4.778649 param. 20:dy( 2)dz( 2) x y z xx. -0.964576 -3.595597 -3.595597 xy. -3.595597 0.459359 -0.508841 xz. -3.595597 -0.508841 0.459359 yx. -3.615943 0.417938 -0.520563 yy. 0.417938 -4.778649 4.864347 yz. -0.520563 4.864347 4.791633 zx. -3.615943 -0.520563 0.417938 zy. -0.520563 4.791633 4.864347 zz. 0.417938 4.864347 -4.778649 param. 21:dz( 2)dz( 2) x y z xx. 4.063986 -2.581990 -3.426255 xy. -2.581990 2.653856 -1.237322 xz. -3.426255 -1.237322 -8.622208 yx. -2.653854 2.581990 -1.237324 yy. 2.581990 -4.063989 -3.426256 yz. -1.237324 -3.426256 8.622208 zx. -3.545511 -1.207194 -8.691023 zy. -1.207194 -3.545513 8.691021 zz. -8.691023 8.691021 7.619075 param. 22:dx( 1)dx( 3) x y z xx. -5.707286 6.719149 -6.719149 xy. 6.719149 -1.725278 0.422599 xz. -6.719149 0.422599 -1.725278 yx. 6.645568 -1.919383 0.499411 yy. -1.919383 -5.914983 3.406952 yz. 0.499411 3.406952 -3.496157 zx. -6.645568 0.499411 -1.919383 zy. 0.499411 3.496157 -3.406952 zz. -1.919383 -3.406952 5.914983 param. 23:dy( 1)dx( 3) x y z xx. -2.365693 -6.056596 -1.024060 xy. -6.056596 3.096241 2.268835 xz. -1.024060 2.268835 -3.496180 yx. -5.960026 3.169820 2.253841 yy. 3.169820 -1.929035 -1.024052 yz. 2.253841 -1.024052 2.181089 zx. -1.053860 2.268834 -3.406977 zy. 2.268834 -1.053852 2.196769 zz. -3.406977 2.196769 1.071142 param. 24:dz( 1)dx( 3) x y z xx. 2.365693 -1.024060 -6.056596 xy. -1.024060 3.496180 -2.268835 xz. -6.056596 -2.268835 -3.096241 yx. -1.053860 3.406977 -2.268834 yy. 3.406977 1.071142 2.196769 yz. -2.268834 2.196769 -1.053852 zx. -5.960026 -2.253841 -3.169820 zy. -2.253841 2.181089 -1.024052 zz. -3.169820 -1.024052 -1.929035 param. 25:dx( 2)dx( 3) x y z xx. 0.000000 0.000000 -1.971845 xy. 0.000000 0.000000 2.018610 xz. -1.971845 2.018610 0.000000 yx. 0.000000 0.000000 2.037899 yy. 0.000000 0.000000 -0.824992 yz. 2.037899 -0.824992 0.000000 zx. -1.976616 2.038548 0.000000 zy. 2.038548 -0.842333 0.000000 zz. 0.000000 0.000000 -1.851024 param. 26:dy( 2)dx( 3) x y z xx. 1.203718 -0.320077 2.381178 xy. -0.320077 -0.312433 -2.781897 xz. 2.381178 -2.781897 0.749403 yx. -0.312435 -0.320076 -2.781897 yy. -0.320076 1.203716 2.381178 yz. -2.781897 2.381178 0.749403 zx. 2.368739 -2.777675 0.738005 zy. -2.777675 2.368739 0.738005 zz. 0.738005 0.738005 1.025595 param. 27:dz( 2)dx( 3) x y z xx. 4.560305 -1.425740 1.763474 xy. -1.425740 0.777284 -0.668578 xz. 1.763474 -0.668578 -0.263508 yx. -1.455921 0.793698 -0.691921 yy. 0.793698 -0.566066 -0.132896 yz. -0.691921 -0.132896 -0.318307 zx. 1.744340 -0.676077 -0.251148 zy. -0.676077 -0.091853 -0.349310 zz. -0.251148 -0.349310 0.943640 param. 28:dx( 3)dx( 3) x y z xx. 7.619083 -8.691022 8.691022 xy. -8.691022 -3.545513 -1.207192 xz. 8.691022 -1.207192 -3.545513 yx. -8.622209 -3.426255 -1.237323 yy. -3.426255 4.063989 -2.581991 yz. -1.237323 -2.581991 2.653856 zx. 8.622209 -1.237323 -3.426255 zy. -1.237323 -2.653856 2.581991 zz. -3.426255 2.581991 -4.063989 param. 29:dx( 1)dy( 3) x y z xx. 1.929038 -3.169822 -1.024051 xy. -3.169822 5.960025 2.253841 xz. -1.024051 2.253841 -2.181089 yx. -3.096246 6.056599 2.268835 yy. 6.056599 2.365687 -1.024059 yz. 2.268835 -1.024059 3.496180 zx. -1.053849 2.268833 -2.196768 zy. 2.268833 -1.053858 3.406981 zz. -2.196768 3.406981 1.071143 param. 30:dy( 1)dy( 3) x y z xx. 5.914983 1.919381 3.406950 xy. 1.919381 -6.645567 0.499410 xz. 3.406950 0.499410 3.496156 yx. 1.725279 -6.719147 0.422598 yy. -6.719147 5.707274 -6.719148 yz. 0.422598 -6.719148 1.725278 zx. 3.496154 0.499409 3.406957 zy. 0.499409 -6.645567 1.919381 zz. 3.406957 1.919381 5.914983 param. 31:dz( 1)dy( 3) x y z xx. 1.071139 3.406978 -2.196767 xy. 3.406978 -1.053860 2.268835 xz. -2.196767 2.268835 -1.053852 yx. 3.496180 -1.024061 2.268837 yy. -1.024061 2.365687 6.056596 yz. 2.268837 6.056596 -3.096241 zx. -2.181085 2.253847 -1.024054 zy. 2.253847 5.960026 -3.169820 zz. -1.024054 -3.169820 1.929035 param. 32:dx( 2)dy( 3) x y z xx. -1.203718 0.320077 2.381178 xy. 0.320077 0.312433 -2.781897 xz. 2.381178 -2.781897 -0.749403 yx. 0.312435 0.320076 -2.781897 yy. 0.320076 -1.203716 2.381178 yz. -2.781897 2.381178 -0.749403 zx. 2.368738 -2.777674 -0.738003 zy. -2.777674 2.368737 -0.738006 zz. -0.738003 -0.738006 1.025594 param. 33:dy( 2)dy( 3) x y z xx. 0.000000 0.000000 -0.824992 xy. 0.000000 0.000000 2.037899 xz. -0.824992 2.037899 0.000000 yx. 0.000000 0.000000 2.018611 yy. 0.000000 0.000000 -1.971845 yz. 2.018611 -1.971845 0.000000 zx. -0.842331 2.038547 -0.000002 zy. 2.038547 -1.976614 0.000001 zz. -0.000002 0.000001 -1.851022 param. 34:dz( 2)dy( 3) x y z xx. -0.566065 0.793697 0.132895 xy. 0.793697 -1.455920 0.691921 xz. 0.132895 0.691921 -0.318307 yx. 0.777284 -1.425739 0.668579 yy. -1.425739 4.560304 -1.763474 yz. 0.668579 -1.763474 -0.263508 zx. 0.091853 0.676076 -0.349311 zy. 0.676076 -1.744338 -0.251146 zz. -0.349311 -0.251146 -0.943638 param. 35:dx( 3)dy( 3) x y z xx. 4.778651 4.864348 0.417939 xy. 4.864348 -4.791633 0.520563 xz. 0.417939 0.520563 3.615945 yx. 4.791635 -4.864350 0.520564 yy. -4.864350 -4.778649 0.417939 yz. 0.520564 0.417939 -3.615945 zx. 0.459358 0.508842 3.595600 zy. 0.508842 0.459359 -3.595599 zz. 3.595600 -3.595599 -0.964576 param. 36:dy( 3)dy( 3) x y z xx. -4.063986 3.426255 -2.581990 xy. 3.426255 8.622208 -1.237322 xz. -2.581990 -1.237322 -2.653856 yx. 3.545511 8.691023 -1.207194 yy. 8.691023 -7.619075 8.691021 yz. -1.207194 8.691021 3.545513 zx. -2.653855 -1.237321 -2.581992 zy. -1.237321 8.622206 3.426257 zz. -2.581992 3.426257 -4.063991 param. 37:dx( 1)dz( 3) x y z xx. -1.929038 -1.024051 -3.169822 xy. -1.024051 2.181089 -2.253841 xz. -3.169822 -2.253841 -5.960025 yx. -1.053849 2.196768 -2.268833 yy. 2.196768 1.071143 3.406981 yz. -2.268833 3.406981 -1.053858 zx. -3.096246 -2.268835 -6.056599 zy. -2.268835 3.496180 -1.024059 zz. -6.056599 -1.024059 2.365687 param. 38:dy( 1)dz( 3) x y z xx. 1.071139 2.196767 -3.406978 xy. 2.196767 -1.053852 2.268835 xz. -3.406978 2.268835 -1.053860 yx. 2.181085 -1.024054 2.253847 yy. -1.024054 -1.929035 3.169820 yz. 2.253847 3.169820 -5.960026 zx. -3.496180 2.268837 -1.024061 zy. 2.268837 3.096241 -6.056596 zz. -1.024061 -6.056596 -2.365687 param. 39:dz( 1)dz( 3) x y z xx. 5.914983 -3.406950 -1.919381 xy. -3.406950 3.496156 0.499410 xz. -1.919381 0.499410 -6.645567 yx. -3.496154 3.406957 0.499409 yy. 3.406957 -5.914983 -1.919381 yz. 0.499409 -1.919381 6.645567 zx. -1.725279 0.422598 -6.719147 zy. 0.422598 -1.725278 6.719148 zz. -6.719147 6.719148 -5.707274 param. 40:dx( 2)dz( 3) x y z xx. 4.560305 -1.425740 -1.763474 xy. -1.425740 0.777284 0.668578 xz. -1.763474 0.668578 -0.263508 yx. -1.455922 0.793699 0.691922 yy. 0.793699 -0.566067 0.132895 yz. 0.691922 0.132895 -0.318308 zx. -1.744340 0.676077 -0.251148 zy. 0.676077 0.091853 -0.349310 zz. -0.251148 -0.349310 -0.943640 param. 41:dy( 2)dz( 3) x y z xx. -0.566065 0.793697 -0.132895 xy. 0.793697 -1.455920 -0.691921 xz. -0.132895 -0.691921 -0.318307 yx. 0.777285 -1.425741 -0.668580 yy. -1.425741 4.560305 1.763474 yz. -0.668580 1.763474 -0.263506 zx. -0.091852 -0.676077 -0.349309 zy. -0.676077 1.744339 -0.251147 zz. -0.349309 -0.251147 0.943640 param. 42:dz( 2)dz( 3) x y z xx. 0.000000 0.000000 5.345669 xy. 0.000000 0.000000 -3.338555 xz. 5.345669 -3.338555 0.000000 yx. 0.000001 -0.000002 -3.338556 yy. -0.000002 0.000001 5.345671 yz. -3.338556 5.345671 0.000001 zx. 5.270829 -3.252651 0.000000 zy. -3.252651 5.270829 0.000000 zz. 0.000000 0.000000 -1.911846 param. 43:dx( 3)dz( 3) x y z xx. -4.778651 0.417939 4.864348 xy. 0.417939 -3.615945 -0.520563 xz. 4.864348 -0.520563 4.791633 yx. 0.459358 -3.595600 -0.508842 yy. -3.595600 -0.964576 -3.595599 yz. -0.508842 -3.595599 0.459359 zx. 4.791635 -0.520564 4.864350 zy. -0.520564 -3.615945 0.417939 zz. 4.864350 0.417939 -4.778649 param. 44:dy( 3)dz( 3) x y z xx. -0.964576 -3.595597 3.595597 xy. -3.595597 0.459359 0.508841 xz. 3.595597 0.508841 0.459359 yx. -3.615943 0.417940 0.520562 yy. 0.417940 -4.778649 -4.864347 yz. 0.520562 -4.864347 4.791632 zx. 3.615943 0.520562 0.417940 zy. 0.520562 -4.791632 4.864347 zz. 0.417940 4.864347 4.778649 param. 45:dz( 3)dz( 3) x y z xx. -4.063986 2.581990 -3.426255 xy. 2.581990 -2.653856 -1.237322 xz. -3.426255 -1.237322 8.622208 yx. 2.653855 -2.581992 -1.237321 yy. -2.581992 4.063991 -3.426257 yz. -1.237321 -3.426257 -8.622206 zx. -3.545511 -1.207194 8.691023 zy. -1.207194 -3.545513 -8.691021 zz. 8.691023 -8.691021 7.619075 param. 46:dx( 1)dx( 4) x y z xx. -5.707286 -6.719149 6.719149 xy. -6.719149 -1.725278 0.422599 xz. 6.719149 0.422599 -1.725278 yx. -6.645568 -1.919383 0.499411 yy. -1.919383 5.914983 -3.406958 yz. 0.499411 -3.406958 3.496156 zx. 6.645568 0.499411 -1.919383 zy. 0.499411 -3.496157 3.406952 zz. -1.919383 3.406952 -5.914983 param. 47:dy( 1)dx( 4) x y z xx. 2.365693 -6.056596 -1.024060 xy. -6.056596 -3.096241 -2.268835 xz. -1.024060 -2.268835 3.496180 yx. -5.960026 -3.169821 -2.253846 yy. -3.169821 -1.929035 -1.024052 yz. -2.253846 -1.024052 2.181089 zx. -1.053860 -2.268834 3.406977 zy. -2.268834 -1.053852 2.196769 zz. 3.406977 2.196769 1.071142 param. 48:dz( 1)dx( 4) x y z xx. -2.365693 -1.024060 -6.056596 xy. -1.024060 -3.496180 2.268835 xz. -6.056596 2.268835 3.096241 yx. -1.053859 -3.406981 2.268834 yy. -3.406981 1.071143 2.196769 yz. 2.268834 2.196769 -1.053850 zx. -5.960026 2.253841 3.169820 zy. 2.253841 2.181089 -1.024052 zz. 3.169820 -1.024052 -1.929035 param. 49:dx( 2)dx( 4) x y z xx. 0.000000 -1.971845 0.000000 xy. -1.971845 0.000000 2.018610 xz. 0.000000 2.018610 0.000000 yx. -1.976615 -0.000001 2.038546 yy. -0.000001 -1.851022 0.000002 yz. 2.038546 0.000002 -0.842331 zx. 0.000000 2.037899 0.000000 zy. 2.037899 0.000000 -0.824992 zz. 0.000000 -0.824992 0.000000 param. 50:dy( 2)dx( 4) x y z xx. 4.560305 1.763474 -1.425740 xy. 1.763474 -0.263508 -0.668578 xz. -1.425740 -0.668578 0.777284 yx. 1.744338 -0.251147 -0.676075 yy. -0.251147 0.943638 -0.349312 yz. -0.676075 -0.349312 -0.091854 zx. -1.455921 -0.691921 0.793698 zy. -0.691921 -0.318307 -0.132896 zz. 0.793698 -0.132896 -0.566066 param. 51:dz( 2)dx( 4) x y z xx. 1.203718 2.381178 -0.320077 xy. 2.381178 0.749403 -2.781897 xz. -0.320077 -2.781897 -0.312433 yx. 2.368737 0.738006 -2.777674 yy. 0.738006 1.025594 0.738003 yz. -2.777674 0.738003 2.368738 zx. -0.312435 -2.781897 -0.320076 zy. -2.781897 0.749403 2.381178 zz. -0.320076 2.381178 1.203716 param. 52:dx( 3)dx( 4) x y z xx. -1.911842 0.000000 0.000000 xy. 0.000000 5.270829 -3.252651 xz. 0.000000 -3.252651 5.270829 yx. -0.000001 5.345671 -3.338557 yy. 5.345671 -0.000001 0.000002 yz. -3.338557 0.000002 -0.000001 zx. 0.000000 -3.338555 5.345670 zy. -3.338555 0.000000 0.000000 zz. 5.345670 0.000000 0.000000 param. 53:dy( 3)dx( 4) x y z xx. -0.943642 -0.251147 -0.349309 xy. -0.251147 -1.744339 0.676077 xz. -0.349309 0.676077 0.091853 yx. -0.263507 -1.763474 0.668579 yy. -1.763474 4.560305 -1.425741 yz. 0.668579 -1.425741 0.777285 zx. -0.318305 0.691922 0.132895 zy. 0.691922 -1.455920 0.793697 zz. 0.132895 0.793697 -0.566065 param. 54:dz( 3)dx( 4) x y z xx. 0.943642 -0.349309 -0.251147 xy. -0.349309 -0.091853 -0.676077 xz. -0.251147 -0.676077 1.744339 yx. -0.318306 -0.132894 -0.691922 yy. -0.132894 -0.566066 0.793698 yz. -0.691922 0.793698 -1.455920 zx. -0.263508 -0.668578 1.763474 zy. -0.668578 0.777284 -1.425740 zz. 1.763474 -1.425740 4.560304 param. 55:dx( 4)dx( 4) x y z xx. 7.619083 8.691022 -8.691022 xy. 8.691022 -3.545513 -1.207192 xz. -8.691022 -1.207192 -3.545513 yx. 8.622208 -3.426256 -1.237320 yy. -3.426256 -4.063991 2.581994 yz. -1.237320 2.581994 -2.653857 zx. -8.622209 -1.237323 -3.426255 zy. -1.237323 2.653856 -2.581991 zz. -3.426255 -2.581991 4.063989 param. 56:dx( 1)dy( 4) x y z xx. -1.929038 -3.169822 -1.024051 xy. -3.169822 -5.960025 -2.253841 xz. -1.024051 -2.253841 2.181089 yx. -3.096246 -6.056599 -2.268835 yy. -6.056599 2.365687 -1.024059 yz. -2.268835 -1.024059 3.496180 zx. -1.053851 -2.268834 2.196768 zy. -2.268834 -1.053860 3.406978 zz. 2.196768 3.406978 1.071142 param. 57:dy( 1)dy( 4) x y z xx. 5.914983 -1.919381 -3.406950 xy. -1.919381 -6.645567 0.499410 xz. -3.406950 0.499410 3.496156 yx. -1.725279 -6.719147 0.422598 yy. -6.719147 -5.707274 6.719148 yz. 0.422598 6.719148 -1.725278 zx. -3.496155 0.499409 3.406951 zy. 0.499409 6.645566 -1.919381 zz. 3.406951 -1.919381 -5.914983 param. 58:dz( 1)dy( 4) x y z xx. 1.071139 -3.406978 2.196767 xy. -3.406978 -1.053860 2.268835 xz. 2.196767 2.268835 -1.053852 yx. -3.496180 -1.024061 2.268837 yy. -1.024061 -2.365687 -6.056596 yz. 2.268837 -6.056596 3.096241 zx. 2.181085 2.253842 -1.024054 zy. 2.253842 -5.960026 3.169819 zz. -1.024054 3.169819 -1.929035 param. 59:dx( 2)dy( 4) x y z xx. 4.560305 -1.763474 -1.425740 xy. -1.763474 -0.263508 0.668578 xz. -1.425740 0.668578 0.777284 yx. -1.744340 -0.251148 0.676077 yy. -0.251148 -0.943640 -0.349310 yz. 0.676077 -0.349310 0.091853 zx. -1.455921 0.691921 0.793698 zy. 0.691921 -0.318307 0.132896 zz. 0.793698 0.132896 -0.566066 param. 60:dy( 2)dy( 4) x y z xx. 0.000000 5.345669 0.000000 xy. 5.345669 0.000000 -3.338555 xz. 0.000000 -3.338555 0.000000 yx. 5.270829 0.000000 -3.252651 yy. 0.000000 -1.911846 0.000000 yz. -3.252651 0.000000 5.270829 zx. 0.000000 -3.338555 0.000000 zy. -3.338555 0.000000 5.345670 zz. 0.000000 5.345670 0.000000 param. 61:dz( 2)dy( 4) x y z xx. -0.566065 -0.132895 0.793697 xy. -0.132895 -0.318307 -0.691921 xz. 0.793697 -0.691921 -1.455920 yx. -0.091852 -0.349309 -0.676077 yy. -0.349309 0.943640 -0.251147 yz. -0.676077 -0.251147 1.744339 zx. 0.777284 -0.668579 -1.425739 zy. -0.668579 -0.263508 1.763474 zz. -1.425739 1.763474 4.560304 param. 62:dx( 3)dy( 4) x y z xx. 0.943642 -0.251147 -0.349309 xy. -0.251147 1.744339 -0.676077 xz. -0.349309 -0.676077 -0.091853 yx. -0.263508 1.763474 -0.668578 yy. 1.763474 4.560304 -1.425740 yz. -0.668578 -1.425740 0.777284 zx. -0.318305 -0.691921 -0.132896 zy. -0.691921 -1.455920 0.793697 zz. -0.132896 0.793697 -0.566066 param. 63:dy( 3)dy( 4) x y z xx. -1.851026 0.000000 0.000000 xy. 0.000000 -1.976615 2.038548 xz. 0.000000 2.038548 -0.842333 yx. 0.000000 -1.971848 2.018612 yy. -1.971848 0.000000 0.000000 yz. 2.018612 0.000000 0.000000 zx. 0.000001 2.037902 -0.824994 zy. 2.037902 0.000001 -0.000001 zz. -0.824994 -0.000001 0.000001 param. 64:dz( 3)dy( 4) x y z xx. 1.025597 0.738005 0.738005 xy. 0.738005 2.368739 -2.777675 xz. 0.738005 -2.777675 2.368739 yx. 0.749405 2.381182 -2.781899 yy. 2.381182 1.203717 -0.320076 yz. -2.781899 -0.320076 -0.312432 zx. 0.749404 -2.781898 2.381180 zy. -2.781898 -0.312433 -0.320076 zz. 2.381180 -0.320076 1.203716 param. 65:dx( 4)dy( 4) x y z xx. -4.778651 4.864348 0.417939 xy. 4.864348 4.791633 -0.520563 xz. 0.417939 -0.520563 -3.615945 yx. 4.791634 4.864350 -0.520563 yy. 4.864350 -4.778649 0.417941 yz. -0.520563 0.417941 -3.615945 zx. 0.459358 -0.508842 -3.595599 zy. -0.508842 0.459358 -3.595599 zz. -3.595599 -3.595599 -0.964576 param. 66:dy( 4)dy( 4) x y z xx. -4.063986 -3.426255 2.581990 xy. -3.426255 8.622208 -1.237322 xz. 2.581990 -1.237322 -2.653856 yx. -3.545511 8.691023 -1.207194 yy. 8.691023 7.619075 -8.691021 yz. -1.207194 -8.691021 -3.545513 zx. 2.653854 -1.237324 -2.581990 zy. -1.237324 -8.622208 -3.426256 zz. -2.581990 -3.426256 4.063989 param. 67:dx( 1)dz( 4) x y z xx. 1.929038 -1.024051 -3.169822 xy. -1.024051 -2.181089 2.253840 xz. -3.169822 2.253840 5.960026 yx. -1.053851 -2.196768 2.268834 yy. -2.196768 1.071142 3.406978 yz. 2.268834 3.406978 -1.053851 zx. -3.096246 2.268835 6.056599 zy. 2.268835 3.496180 -1.024055 zz. 6.056599 -1.024055 2.365687 param. 68:dy( 1)dz( 4) x y z xx. 1.071139 -2.196767 3.406978 xy. -2.196767 -1.053852 2.268834 xz. 3.406978 2.268834 -1.053851 yx. -2.181085 -1.024054 2.253842 yy. -1.024054 1.929035 -3.169819 yz. 2.253842 -3.169819 5.960027 zx. 3.496180 2.268837 -1.024057 zy. 2.268837 -3.096241 6.056596 zz. -1.024057 6.056596 2.365687 param. 69:dz( 1)dz( 4) x y z xx. 5.914983 3.406950 1.919381 xy. 3.406950 3.496156 0.499413 xz. 1.919381 0.499413 -6.645567 yx. 3.496155 3.406951 0.499412 yy. 3.406951 5.914983 1.919381 yz. 0.499412 1.919381 -6.645566 zx. 1.725279 0.422598 -6.719147 zy. 0.422598 1.725278 -6.719149 zz. -6.719147 -6.719149 5.707273 param. 70:dx( 2)dz( 4) x y z xx. -1.203718 2.381178 0.320076 xy. 2.381178 -0.749403 -2.781896 xz. 0.320076 -2.781896 0.312436 yx. 2.368739 -0.738005 -2.777674 yy. -0.738005 1.025595 -0.738006 yz. -2.777674 -0.738006 2.368737 zx. 0.312435 -2.781897 0.320077 zy. -2.781897 -0.749403 2.381177 zz. 0.320077 2.381177 -1.203718 param. 71:dy( 2)dz( 4) x y z xx. -0.566065 0.132895 0.793698 xy. 0.132895 -0.318307 0.691920 xz. 0.793698 0.691920 -1.455922 yx. 0.091852 -0.349309 0.676077 yy. -0.349309 -0.943640 -0.251146 yz. 0.676077 -0.251146 -1.744337 zx. 0.777284 0.668579 -1.425740 zy. 0.668579 -0.263508 -1.763472 zz. -1.425740 -1.763472 4.560305 param. 72:dz( 2)dz( 4) x y z xx. 0.000000 -0.824992 0.000001 xy. -0.824992 0.000000 2.037898 xz. 0.000001 2.037898 -0.000002 yx. -0.842333 0.000000 2.038548 yy. 0.000000 -1.851024 0.000001 yz. 2.038548 0.000001 -1.976614 zx. 0.000000 2.018611 -0.000001 zy. 2.018611 0.000000 -1.971844 zz. -0.000001 -1.971844 0.000001 param. 73:dx( 3)dz( 4) x y z xx. -0.943642 -0.349309 -0.251147 xy. -0.349309 0.091853 0.676076 xz. -0.251147 0.676076 -1.744337 yx. -0.318305 0.132896 0.691921 yy. 0.132896 -0.566066 0.793698 yz. 0.691921 0.793698 -1.455922 zx. -0.263508 0.668578 -1.763473 zy. 0.668578 0.777284 -1.425741 zz. -1.763473 -1.425741 4.560305 param. 74:dy( 3)dz( 4) x y z xx. 1.025597 -0.738005 -0.738006 xy. -0.738005 2.368739 -2.777674 xz. -0.738006 -2.777674 2.368736 yx. -0.749404 2.381180 -2.781897 yy. 2.381180 -1.203716 0.320075 yz. -2.781897 0.320075 0.312436 zx. -0.749405 -2.781899 2.381181 zy. -2.781899 0.312432 0.320077 zz. 2.381181 0.320077 -1.203719 param. 75:dz( 3)dz( 4) x y z xx. -1.851026 0.000000 0.000001 xy. 0.000000 -0.842333 2.038547 xz. 0.000001 2.038547 -1.976614 yx. -0.000001 -0.824994 2.037901 yy. -0.824994 -0.000001 0.000002 yz. 2.037901 0.000002 -0.000003 zx. 0.000000 2.018612 -1.971847 zy. 2.018612 0.000000 -0.000001 zz. -1.971847 -0.000001 0.000001 param. 76:dx( 4)dz( 4) x y z xx. 4.778651 0.417939 4.864349 xy. 0.417939 3.615945 0.520564 xz. 4.864349 0.520564 -4.791636 yx. 0.459358 3.595599 0.508842 yy. 3.595599 -0.964576 -3.595599 yz. 0.508842 -3.595599 0.459356 zx. 4.791635 0.520564 -4.864351 zy. 0.520564 -3.615945 0.417938 zz. -4.864351 0.417938 -4.778647 param. 77:dy( 4)dz( 4) x y z xx. -0.964576 3.595597 -3.595596 xy. 3.595597 0.459359 0.508842 xz. -3.595596 0.508842 0.459356 yx. 3.615943 0.417938 0.520563 yy. 0.417938 4.778649 4.864348 yz. 0.520563 4.864348 -4.791636 zx. -3.615943 0.520563 0.417937 zy. 0.520563 4.791633 -4.864349 zz. 0.417937 -4.864349 -4.778647 param. 78:dz( 4)dz( 4) x y z xx. -4.063986 -2.581990 3.426254 xy. -2.581990 -2.653856 -1.237323 xz. 3.426254 -1.237323 8.622210 yx. -2.653854 -2.581990 -1.237324 yy. -2.581990 -4.063989 3.426254 yz. -1.237324 3.426254 8.622210 zx. 3.545511 -1.207194 8.691024 zy. -1.207194 3.545513 8.691022 zz. 8.691024 8.691022 -7.619077 param. 79:dx( 1)dx( 5) x y z xx. 5.707286 6.719149 6.719149 xy. 6.719149 1.725278 0.422599 xz. 6.719149 0.422599 1.725278 yx. 6.645568 1.919383 0.499411 yy. 1.919383 -5.914983 -3.406952 yz. 0.499411 -3.406952 -3.496157 zx. 6.645568 0.499411 1.919383 zy. 0.499411 -3.496157 -3.406952 zz. 1.919383 -3.406952 -5.914983 param. 80:dy( 1)dx( 5) x y z xx. -2.365693 6.056596 -1.024060 xy. 6.056596 3.096241 -2.268835 xz. -1.024060 -2.268835 -3.496180 yx. 5.960026 3.169820 -2.253841 yy. 3.169820 1.929035 -1.024052 yz. -2.253841 -1.024052 -2.181089 zx. -1.053860 -2.268834 -3.406977 zy. -2.268834 -1.053852 -2.196769 zz. -3.406977 -2.196769 1.071142 param. 81:dz( 1)dx( 5) x y z xx. -2.365693 -1.024060 6.056596 xy. -1.024060 -3.496180 -2.268835 xz. 6.056596 -2.268835 3.096241 yx. -1.053860 -3.406977 -2.268834 yy. -3.406977 1.071142 -2.196769 yz. -2.268834 -2.196769 -1.053852 zx. 5.960026 -2.253841 3.169820 zy. -2.253841 -2.181089 -1.024052 zz. 3.169820 -1.024052 1.929035 param. 82:dx( 2)dx( 5) x y z xx. 1.911842 0.000000 0.000000 xy. 0.000000 -5.270829 -3.252651 xz. 0.000000 -3.252651 -5.270829 yx. 0.000000 -5.345670 -3.338555 yy. -5.345670 0.000000 0.000000 yz. -3.338555 0.000000 0.000000 zx. 0.000000 -3.338555 -5.345670 zy. -3.338555 0.000000 0.000000 zz. -5.345670 0.000000 0.000000 param. 83:dy( 2)dx( 5) x y z xx. 0.943642 0.251147 -0.349309 xy. 0.251147 1.744339 0.676077 xz. -0.349309 0.676077 -0.091853 yx. 0.263508 1.763474 0.668578 yy. 1.763474 -4.560304 -1.425740 yz. 0.668578 -1.425740 -0.777284 zx. -0.318305 0.691921 -0.132896 zy. 0.691921 -1.455920 -0.793697 zz. -0.132896 -0.793697 -0.566066 param. 84:dz( 2)dx( 5) x y z xx. 0.943642 -0.349309 0.251147 xy. -0.349309 -0.091853 0.676077 xz. 0.251147 0.676077 1.744339 yx. -0.318305 -0.132896 0.691921 yy. -0.132896 -0.566066 -0.793697 yz. 0.691921 -0.793697 -1.455920 zx. 0.263508 0.668578 1.763474 zy. 0.668578 -0.777284 -1.425740 zz. 1.763474 -1.425740 -4.560304 param. 85:dx( 3)dx( 5) x y z xx. 0.000000 1.971845 0.000000 xy. 1.971845 0.000000 2.018610 xz. 0.000000 2.018610 0.000000 yx. 1.976616 0.000000 2.038548 yy. 0.000000 1.851024 0.000000 yz. 2.038548 0.000000 0.842333 zx. 0.000000 2.037899 0.000000 zy. 2.037899 0.000000 0.824992 zz. 0.000000 0.824992 0.000000 param. 86:dy( 3)dx( 5) x y z xx. -4.560305 -1.763474 -1.425740 xy. -1.763474 0.263508 -0.668578 xz. -1.425740 -0.668578 -0.777284 yx. -1.744340 0.251148 -0.676077 yy. 0.251148 -0.943640 -0.349310 yz. -0.676077 -0.349310 0.091853 zx. -1.455922 -0.691922 -0.793699 zy. -0.691922 -0.318308 0.132895 zz. -0.793699 0.132895 -0.566067 param. 87:dz( 3)dx( 5) x y z xx. 1.203718 2.381178 0.320077 xy. 2.381178 0.749403 2.781897 xz. 0.320077 2.781897 -0.312433 yx. 2.368738 0.738003 2.777674 yy. 0.738003 1.025594 -0.738006 yz. 2.777674 -0.738006 2.368737 zx. 0.312435 2.781897 -0.320076 zy. 2.781897 -0.749403 2.381178 zz. -0.320076 2.381178 -1.203716 param. 88:dx( 4)dx( 5) x y z xx. 0.000000 0.000000 1.971845 xy. 0.000000 0.000000 2.018610 xz. 1.971845 2.018610 0.000000 yx. 0.000001 0.000001 2.037901 yy. 0.000001 0.000001 0.824994 yz. 2.037901 0.824994 0.000001 zx. 1.976616 2.038548 0.000000 zy. 2.038548 0.842333 0.000000 zz. 0.000000 0.000000 1.851024 param. 89:dy( 4)dx( 5) x y z xx. 1.203718 0.320077 2.381178 xy. 0.320077 -0.312433 2.781897 xz. 2.381178 2.781897 0.749403 yx. 0.312435 -0.320076 2.781897 yy. -0.320076 -1.203716 2.381178 yz. 2.781897 2.381178 -0.749403 zx. 2.368739 2.777675 0.738005 zy. 2.777675 2.368739 -0.738005 zz. 0.738005 -0.738005 1.025595 param. 90:dz( 4)dx( 5) x y z xx. -4.560305 -1.425740 -1.763475 xy. -1.425740 -0.777284 -0.668578 xz. -1.763475 -0.668578 0.263505 yx. -1.455921 -0.793698 -0.691922 yy. -0.793698 -0.566066 0.132895 yz. -0.691922 0.132895 -0.318309 zx. -1.744340 -0.676077 0.251146 zy. -0.676077 0.091853 -0.349311 zz. 0.251146 -0.349311 -0.943641 param. 91:dx( 5)dx( 5) x y z xx. -7.619083 -8.691022 -8.691022 xy. -8.691022 3.545513 -1.207192 xz. -8.691022 -1.207192 3.545513 yx. -8.622209 3.426255 -1.237323 yy. 3.426255 4.063989 2.581991 yz. -1.237323 2.581991 2.653856 zx. -8.622209 -1.237323 3.426255 zy. -1.237323 2.653856 2.581991 zz. 3.426255 2.581991 4.063989 param. 92:dx( 1)dy( 5) x y z xx. 1.929038 3.169822 -1.024051 xy. 3.169822 5.960025 -2.253841 xz. -1.024051 -2.253841 -2.181089 yx. 3.096246 6.056599 -2.268835 yy. 6.056599 -2.365687 -1.024059 yz. -2.268835 -1.024059 -3.496180 zx. -1.053851 -2.268834 -2.196768 zy. -2.268834 -1.053860 -3.406978 zz. -2.196768 -3.406978 1.071142 param. 93:dy( 1)dy( 5) x y z xx. -5.914983 1.919381 -3.406950 xy. 1.919381 6.645567 0.499410 xz. -3.406950 0.499410 -3.496156 yx. 1.725279 6.719147 0.422598 yy. 6.719147 5.707274 6.719148 yz. 0.422598 6.719148 1.725278 zx. -3.496155 0.499409 -3.406951 zy. 0.499409 6.645566 1.919381 zz. -3.406951 1.919381 -5.914983 param. 94:dz( 1)dy( 5) x y z xx. 1.071139 -3.406978 -2.196767 xy. -3.406978 -1.053860 -2.268835 xz. -2.196767 -2.268835 -1.053852 yx. -3.496180 -1.024061 -2.268837 yy. -1.024061 -2.365687 6.056596 yz. -2.268837 6.056596 3.096241 zx. -2.181085 -2.253842 -1.024054 zy. -2.253842 5.960026 3.169819 zz. -1.024054 3.169819 1.929035 param. 95:dx( 2)dy( 5) x y z xx. -0.943642 0.251147 -0.349309 xy. 0.251147 -1.744339 -0.676077 xz. -0.349309 -0.676077 0.091853 yx. 0.263508 -1.763474 -0.668578 yy. -1.763474 -4.560304 -1.425740 yz. -0.668578 -1.425740 -0.777284 zx. -0.318305 -0.691921 0.132896 zy. -0.691921 -1.455920 -0.793697 zz. 0.132896 -0.793697 -0.566066 param. 96:dy( 2)dy( 5) x y z xx. 1.851026 0.000000 0.000000 xy. 0.000000 1.976615 2.038548 xz. 0.000000 2.038548 0.842333 yx. 0.000000 1.971848 2.018612 yy. 1.971848 0.000000 0.000000 yz. 2.018612 0.000000 0.000000 zx. 0.000000 2.037900 0.824993 zy. 2.037900 0.000000 0.000000 zz. 0.824993 0.000000 0.000000 param. 97:dz( 2)dy( 5) x y z xx. 1.025597 0.738005 -0.738005 xy. 0.738005 2.368739 2.777675 xz. -0.738005 2.777675 2.368739 yx. 0.749404 2.381180 2.781898 yy. 2.381180 1.203716 0.320076 yz. 2.781898 0.320076 -0.312433 zx. -0.749404 2.781898 2.381180 zy. 2.781898 0.312433 -0.320076 zz. 2.381180 -0.320076 -1.203716 param. 98:dx( 3)dy( 5) x y z xx. -4.560305 1.763474 -1.425740 xy. 1.763474 0.263508 0.668578 xz. -1.425740 0.668578 -0.777284 yx. 1.744340 0.251148 0.676077 yy. 0.251148 0.943640 -0.349310 yz. 0.676077 -0.349310 -0.091853 zx. -1.455921 0.691921 -0.793698 zy. 0.691921 -0.318307 -0.132896 zz. -0.793698 -0.132896 -0.566066 param. 99:dy( 3)dy( 5) x y z xx. 0.000000 -5.345669 0.000000 xy. -5.345669 0.000000 -3.338555 xz. 0.000000 -3.338555 0.000000 yx. -5.270829 0.000000 -3.252651 yy. 0.000000 1.911846 0.000000 yz. -3.252651 0.000000 -5.270829 zx. -0.000001 -3.338556 -0.000002 zy. -3.338556 -0.000001 -5.345671 zz. -0.000002 -5.345671 -0.000001 param. 100:dz( 3)dy( 5) x y z xx. -0.566065 -0.132895 -0.793697 xy. -0.132895 -0.318307 0.691921 xz. -0.793697 0.691921 -1.455920 yx. -0.091853 -0.349311 0.676076 yy. -0.349311 0.943638 0.251146 yz. 0.676076 0.251146 1.744338 zx. -0.777284 0.668579 -1.425739 zy. 0.668579 0.263508 1.763474 zz. -1.425739 1.763474 -4.560304 param. 101:dx( 4)dy( 5) x y z xx. -1.203718 -0.320077 2.381178 xy. -0.320077 0.312433 2.781897 xz. 2.381178 2.781897 -0.749403 yx. -0.312434 0.320076 2.781899 yy. 0.320076 1.203717 2.381181 yz. 2.781899 2.381181 0.749404 zx. 2.368739 2.777675 -0.738005 zy. 2.777675 2.368739 0.738005 zz. -0.738005 0.738005 1.025595 param. 102:dy( 4)dy( 5) x y z xx. 0.000000 0.000000 0.824992 xy. 0.000000 0.000000 2.037899 xz. 0.824992 2.037899 0.000000 yx. 0.000000 0.000000 2.018611 yy. 0.000000 0.000000 1.971845 yz. 2.018611 1.971845 0.000000 zx. 0.842333 2.038549 0.000000 zy. 2.038549 1.976616 0.000000 zz. 0.000000 0.000000 1.851024 param. 103:dz( 4)dy( 5) x y z xx. -0.566065 -0.793697 0.132894 xy. -0.793697 -1.455920 -0.691922 xz. 0.132894 -0.691922 -0.318309 yx. -0.777284 -1.425739 -0.668579 yy. -1.425739 -4.560304 -1.763474 yz. -0.668579 -1.763474 0.263505 zx. 0.091852 -0.676077 -0.349311 zy. -0.676077 -1.744339 0.251145 zz. -0.349311 0.251145 -0.943641 param. 104:dx( 5)dy( 5) x y z xx. 4.778651 -4.864348 0.417939 xy. -4.864348 -4.791633 -0.520563 xz. 0.417939 -0.520563 3.615945 yx. -4.791635 -4.864350 -0.520564 yy. -4.864350 4.778649 0.417939 yz. -0.520564 0.417939 3.615945 zx. 0.459358 -0.508842 3.595599 zy. -0.508842 0.459358 3.595599 zz. 3.595599 3.595599 -0.964576 param. 105:dy( 5)dy( 5) x y z xx. 4.063986 3.426255 2.581990 xy. 3.426255 -8.622208 -1.237322 xz. 2.581990 -1.237322 2.653856 yx. 3.545511 -8.691023 -1.207194 yy. -8.691023 -7.619075 -8.691021 yz. -1.207194 -8.691021 3.545513 zx. 2.653854 -1.237324 2.581990 zy. -1.237324 -8.622208 3.426256 zz. 2.581990 3.426256 4.063989 param. 106:dx( 1)dz( 5) x y z xx. 1.929038 -1.024051 3.169822 xy. -1.024051 -2.181089 -2.253841 xz. 3.169822 -2.253841 5.960025 yx. -1.053851 -2.196768 -2.268834 yy. -2.196768 1.071142 -3.406978 yz. -2.268834 -3.406978 -1.053860 zx. 3.096246 -2.268835 6.056599 zy. -2.268835 -3.496180 -1.024059 zz. 6.056599 -1.024059 -2.365687 param. 107:dy( 1)dz( 5) x y z xx. 1.071139 -2.196767 -3.406978 xy. -2.196767 -1.053852 -2.268835 xz. -3.406978 -2.268835 -1.053860 yx. -2.181085 -1.024054 -2.253842 yy. -1.024054 1.929035 3.169819 yz. -2.253842 3.169819 5.960026 zx. -3.496180 -2.268837 -1.024061 zy. -2.268837 3.096241 6.056596 zz. -1.024061 6.056596 -2.365687 param. 108:dz( 1)dz( 5) x y z xx. -5.914983 -3.406950 1.919381 xy. -3.406950 -3.496156 0.499410 xz. 1.919381 0.499410 6.645567 yx. -3.496155 -3.406951 0.499409 yy. -3.406951 -5.914983 1.919381 yz. 0.499409 1.919381 6.645566 zx. 1.725279 0.422598 6.719147 zy. 0.422598 1.725278 6.719148 zz. 6.719147 6.719148 5.707274 param. 109:dx( 2)dz( 5) x y z xx. -0.943642 -0.349309 0.251147 xy. -0.349309 0.091853 -0.676077 xz. 0.251147 -0.676077 -1.744339 yx. -0.318305 0.132896 -0.691921 yy. 0.132896 -0.566066 -0.793697 yz. -0.691921 -0.793697 -1.455920 zx. 0.263508 -0.668578 -1.763474 zy. -0.668578 -0.777284 -1.425740 zz. -1.763474 -1.425740 -4.560304 param. 110:dy( 2)dz( 5) x y z xx. 1.025597 -0.738005 0.738005 xy. -0.738005 2.368739 2.777675 xz. 0.738005 2.777675 2.368739 yx. -0.749404 2.381180 2.781898 yy. 2.381180 -1.203716 -0.320076 yz. 2.781898 -0.320076 0.312433 zx. 0.749404 2.781898 2.381180 zy. 2.781898 -0.312433 0.320076 zz. 2.381180 0.320076 1.203716 param. 111:dz( 2)dz( 5) x y z xx. 1.851026 0.000000 0.000000 xy. 0.000000 0.842333 2.038548 xz. 0.000000 2.038548 1.976615 yx. 0.000000 0.824993 2.037900 yy. 0.824993 0.000000 0.000000 yz. 2.037900 0.000000 0.000000 zx. 0.000000 2.018612 1.971848 zy. 2.018612 0.000000 0.000000 zz. 1.971848 0.000000 0.000000 param. 112:dx( 3)dz( 5) x y z xx. -1.203718 2.381178 -0.320077 xy. 2.381178 -0.749403 2.781897 xz. -0.320077 2.781897 0.312433 yx. 2.368739 -0.738005 2.777675 yy. -0.738005 1.025595 0.738005 yz. 2.777675 0.738005 2.368739 zx. -0.312435 2.781897 0.320076 zy. 2.781897 0.749403 2.381178 zz. 0.320076 2.381178 1.203716 param. 113:dy( 3)dz( 5) x y z xx. -0.566065 0.132895 -0.793697 xy. 0.132895 -0.318307 -0.691921 xz. -0.793697 -0.691921 -1.455920 yx. 0.091852 -0.349309 -0.676077 yy. -0.349309 -0.943640 0.251147 yz. -0.676077 0.251147 -1.744339 zx. -0.777285 -0.668580 -1.425741 zy. -0.668580 0.263506 -1.763474 zz. -1.425741 -1.763474 -4.560305 param. 114:dz( 3)dz( 5) x y z xx. 0.000000 0.824992 0.000000 xy. 0.824992 0.000000 2.037899 xz. 0.000000 2.037899 0.000000 yx. 0.842331 -0.000002 2.038547 yy. -0.000002 1.851022 -0.000001 yz. 2.038547 -0.000001 1.976614 zx. 0.000000 2.018611 0.000000 zy. 2.018611 0.000000 1.971845 zz. 0.000000 1.971845 0.000000 param. 115:dx( 4)dz( 5) x y z xx. -4.560305 -1.425740 1.763474 xy. -1.425740 -0.777284 0.668578 xz. 1.763474 0.668578 0.263508 yx. -1.455920 -0.793697 0.691922 yy. -0.793697 -0.566065 -0.132895 yz. 0.691922 -0.132895 -0.318306 zx. 1.744340 0.676077 0.251148 zy. 0.676077 -0.091853 -0.349310 zz. 0.251148 -0.349310 0.943640 param. 116:dy( 4)dz( 5) x y z xx. -0.566065 -0.793697 -0.132895 xy. -0.793697 -1.455920 0.691921 xz. -0.132895 0.691921 -0.318307 yx. -0.777284 -1.425739 0.668579 yy. -1.425739 -4.560304 1.763474 yz. 0.668579 1.763474 0.263508 zx. -0.091852 0.676077 -0.349309 zy. 0.676077 1.744339 0.251147 zz. -0.349309 0.251147 0.943640 param. 117:dz( 4)dz( 5) x y z xx. 0.000000 0.000000 -5.345670 xy. 0.000000 0.000000 -3.338556 xz. -5.345670 -3.338556 -0.000001 yx. 0.000000 0.000000 -3.338555 yy. 0.000000 0.000000 -5.345670 yz. -3.338555 -5.345670 -0.000001 zx. -5.270829 -3.252651 -0.000001 zy. -3.252651 -5.270829 -0.000001 zz. -0.000001 -0.000001 1.911845 param. 118:dx( 5)dz( 5) x y z xx. 4.778651 0.417939 -4.864348 xy. 0.417939 3.615945 -0.520563 xz. -4.864348 -0.520563 -4.791633 yx. 0.459358 3.595599 -0.508842 yy. 3.595599 -0.964576 3.595599 yz. -0.508842 3.595599 0.459358 zx. -4.791635 -0.520564 -4.864350 zy. -0.520564 3.615945 0.417939 zz. -4.864350 0.417939 4.778649 param. 119:dy( 5)dz( 5) x y z xx. -0.964576 3.595597 3.595597 xy. 3.595597 0.459359 -0.508841 xz. 3.595597 -0.508841 0.459359 yx. 3.615943 0.417938 -0.520563 yy. 0.417938 4.778649 -4.864347 yz. -0.520563 -4.864347 -4.791633 zx. 3.615943 -0.520563 0.417938 zy. -0.520563 -4.791633 -4.864347 zz. 0.417938 -4.864347 4.778649 param. 120:dz( 5)dz( 5) x y z xx. 4.063986 2.581990 3.426255 xy. 2.581990 2.653856 -1.237322 xz. 3.426255 -1.237322 -8.622208 yx. 2.653854 2.581990 -1.237324 yy. 2.581990 4.063989 3.426256 yz. -1.237324 3.426256 -8.622208 zx. 3.545511 -1.207194 -8.691023 zy. -1.207194 3.545513 -8.691021 zz. -8.691023 -8.691021 -7.619075 First Hyperpolarizability second order derivatives [in au]( -0.080000; 0.040000, 0.040000) dQ( 1)(w=1520.3 cm^-1)dQ( 1)(w=1520.3 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. -0.000008 0.000031 0.000000 xy. 0.000031 0.000007 -0.002148 xz. 0.000000 -0.002148 0.000007 yx. 0.000030 0.000007 -0.002148 yy. 0.000007 -0.000038 0.000000 yz. -0.002148 0.000000 0.000030 zx. 0.000000 -0.002083 0.000007 zy. -0.002083 0.000000 0.000031 zz. 0.000007 0.000031 0.000000 x : 0.000003 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.000014 z : 0.000000 BAR : 0.000012 BAR=B(i)*MU(i)/|MU| x : 0.000005 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.000023 z : 0.000000 VEC : 0.000024 norm of Beta VEC dQ( 1)(w=1520.3 cm^-1)dQ( 2)(w=1520.3 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. -0.003072 -0.000077 0.000015 xy. -0.000077 0.002445 0.000000 xz. 0.000015 0.000000 0.002445 yx. -0.000076 0.002487 0.000000 yy. 0.002487 0.000095 0.000015 yz. 0.000000 0.000015 -0.000076 zx. 0.000015 0.000000 0.002487 zy. 0.000000 0.000015 -0.000077 zz. 0.002487 -0.000077 -0.000019 x : 0.001124 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : -0.000035 z : 0.000007 BAR : -0.000190 BAR=B(i)*MU(i)/|MU| x : 0.001874 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : -0.000058 z : 0.000011 VEC : 0.001875 norm of Beta VEC dQ( 2)(w=1520.3 cm^-1)dQ( 2)(w=1520.3 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.000007 0.000000 -0.000154 xy. 0.000000 -0.000006 -0.002147 xz. -0.000154 -0.002147 -0.000006 yx. 0.000000 -0.000006 -0.002083 yy. -0.000006 0.000000 -0.000154 yz. -0.002083 -0.000154 0.000000 zx. -0.000152 -0.002148 -0.000006 zy. -0.002148 -0.000152 0.000000 zz. -0.000006 0.000000 0.000191 x : -0.000003 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.000000 z : -0.000070 BAR : 0.000026 BAR=B(i)*MU(i)/|MU| x : -0.000004 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.000000 z : -0.000116 VEC : 0.000116 norm of Beta VEC dQ( 1)(w=1520.3 cm^-1)dQ( 3)(w=1520.3 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. -0.000095 0.002487 0.000004 xy. 0.002487 0.000076 0.000000 xz. 0.000004 0.000000 0.000076 yx. 0.002445 0.000077 0.000000 yy. 0.000077 -0.003071 0.000004 yz. 0.000000 0.000004 0.002445 zx. 0.000004 0.000000 0.000077 zy. 0.000000 0.000004 0.002487 zz. 0.000077 0.002487 -0.000005 x : 0.000035 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.001124 z : 0.000002 BAR : 0.001028 BAR=B(i)*MU(i)/|MU| x : 0.000058 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.001874 z : 0.000003 VEC : 0.001875 norm of Beta VEC dQ( 2)(w=1520.3 cm^-1)dQ( 3)(w=1520.3 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.000019 -0.000002 0.002483 xy. -0.000002 -0.000015 -0.000002 xz. 0.002483 -0.000002 -0.000015 yx. -0.000002 -0.000015 0.000002 yy. -0.000015 0.000003 0.002483 yz. 0.000002 0.002483 -0.000002 zx. 0.002441 0.000000 -0.000015 zy. 0.000000 0.002441 -0.000002 zz. -0.000015 -0.000002 -0.003067 x : -0.000007 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : -0.000001 z : 0.001123 BAR : -0.000413 BAR=B(i)*MU(i)/|MU| x : -0.000012 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : -0.000002 z : 0.001871 VEC : 0.001871 norm of Beta VEC dQ( 3)(w=1520.3 cm^-1)dQ( 3)(w=1520.3 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.000001 -0.000031 0.000154 xy. -0.000031 -0.000001 -0.002083 xz. 0.000154 -0.002083 -0.000001 yx. -0.000030 -0.000001 -0.002147 yy. -0.000001 0.000038 0.000154 yz. -0.002147 0.000154 -0.000030 zx. 0.000152 -0.002148 -0.000001 zy. -0.002148 0.000152 -0.000031 zz. -0.000001 -0.000031 -0.000191 x : 0.000000 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : -0.000014 z : 0.000070 BAR : -0.000038 BAR=B(i)*MU(i)/|MU| x : -0.000001 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : -0.000023 z : 0.000116 VEC : 0.000119 norm of Beta VEC dQ( 1)(w=1520.3 cm^-1)dQ( 4)(w=1739.8 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.000017 0.000002 -0.000793 xy. 0.000002 0.000009 0.000000 xz. -0.000793 0.000000 -0.000004 yx. 0.000002 0.000009 0.000000 yy. 0.000009 0.000003 -0.000885 yz. 0.000000 -0.000885 -0.000001 zx. -0.000721 0.000000 -0.000004 zy. 0.000000 -0.000812 -0.000001 zz. -0.000004 -0.000001 -0.005126 x : 0.000013 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.000003 z : -0.004054 BAR : 0.001492 BAR=B(i)*MU(i)/|MU| x : 0.000022 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.000004 z : -0.006756 VEC : 0.006756 norm of Beta VEC dQ( 2)(w=1520.3 cm^-1)dQ( 4)(w=1739.8 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. -0.000085 0.001507 0.000001 xy. 0.001507 -0.000045 0.000000 xz. 0.000001 0.000000 0.000020 yx. 0.001457 -0.000047 0.000000 yy. -0.000047 0.002400 0.000001 yz. 0.000000 0.000001 -0.000739 zx. 0.000001 0.000000 0.000019 zy. 0.000000 0.000001 -0.000721 zz. 0.000019 -0.000721 0.000006 x : -0.000067 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.001898 z : 0.000005 BAR : 0.001753 BAR=B(i)*MU(i)/|MU| x : -0.000112 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.003164 z : 0.000008 VEC : 0.003166 norm of Beta VEC dQ( 3)(w=1520.3 cm^-1)dQ( 4)(w=1739.8 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.002724 0.000047 0.000005 xy. 0.000047 0.001460 0.000000 xz. 0.000005 0.000000 -0.000646 yx. 0.000045 0.001514 0.000000 yy. 0.001514 0.000075 0.000005 yz. 0.000000 0.000005 -0.000023 zx. 0.000004 0.000000 -0.000623 zy. 0.000000 0.000005 -0.000022 zz. -0.000623 -0.000022 0.000032 x : 0.002154 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.000059 z : 0.000025 BAR : -0.000252 BAR=B(i)*MU(i)/|MU| x : 0.003589 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.000098 z : 0.000042 VEC : 0.003591 norm of Beta VEC dQ( 4)(w=1739.8 cm^-1)dQ( 4)(w=1739.8 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.000000 0.000000 0.000000 xy. 0.000000 0.000000 -0.002156 xz. 0.000000 -0.002156 0.000000 yx. 0.000000 0.000000 -0.002159 yy. 0.000000 0.000000 0.000000 yz. -0.002159 0.000000 0.000000 zx. 0.000000 -0.002128 0.000000 zy. -0.002128 0.000000 0.000000 zz. 0.000000 0.000000 0.000000 x : 0.000000 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.000000 z : 0.000000 BAR : 0.000000 BAR=B(i)*MU(i)/|MU| x : 0.000000 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.000000 z : 0.000000 VEC : 0.000000 norm of Beta VEC dQ( 1)(w=1520.3 cm^-1)dQ( 5)(w=1739.8 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. -0.000027 0.000000 -0.001291 xy. 0.000000 0.000000 0.000000 xz. -0.001291 0.000000 -0.000008 yx. 0.000000 0.000000 0.000000 yy. 0.000000 0.000006 0.001230 yz. 0.000000 0.001230 0.000002 zx. -0.001270 0.000000 -0.000009 zy. 0.000000 0.001214 0.000002 zz. -0.000009 0.000002 -0.000187 x : -0.000021 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.000005 z : -0.000148 BAR : 0.000062 BAR=B(i)*MU(i)/|MU| x : -0.000035 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.000008 z : -0.000246 VEC : 0.000249 norm of Beta VEC dQ( 2)(w=1520.3 cm^-1)dQ( 5)(w=1739.8 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.000135 0.000151 0.000001 xy. 0.000151 0.000000 0.000000 xz. 0.000001 0.000000 0.000041 yx. 0.000096 0.000001 0.000000 yy. 0.000001 0.004531 -0.000001 yz. 0.000000 -0.000001 0.001259 zx. 0.000001 0.000000 0.000043 zy. 0.000000 -0.000001 0.001332 zz. 0.000043 0.001332 0.000000 x : 0.000107 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.003583 z : 0.000000 BAR : 0.003280 BAR=B(i)*MU(i)/|MU| x : 0.000178 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.005971 z : 0.000000 VEC : 0.005974 norm of Beta VEC dQ( 3)(w=1520.3 cm^-1)dQ( 5)(w=1739.8 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. -0.004344 0.000005 0.000008 xy. 0.000005 0.000011 0.000000 xz. 0.000008 0.000000 -0.001309 yx. 0.000003 -0.000041 0.000000 yy. -0.000041 0.000141 -0.000008 yz. 0.000000 -0.000008 0.000039 zx. 0.000008 0.000000 -0.001381 zy. 0.000000 -0.000008 0.000041 zz. -0.001381 0.000041 0.000001 x : -0.003435 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.000111 z : 0.000001 BAR : 0.000576 BAR=B(i)*MU(i)/|MU| x : -0.005725 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.000185 z : 0.000002 VEC : 0.005728 norm of Beta VEC dQ( 4)(w=1739.8 cm^-1)dQ( 5)(w=1739.8 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.000000 0.000000 0.000000 xy. 0.000000 0.000000 -0.000018 xz. 0.000000 -0.000018 0.000000 yx. 0.000000 0.000000 0.000016 yy. 0.000000 0.000000 0.000000 yz. 0.000016 0.000000 0.000000 zx. 0.000000 0.000001 0.000000 zy. 0.000001 0.000000 0.000000 zz. 0.000000 0.000000 0.000000 x : 0.000000 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.000000 z : 0.000000 BAR : 0.000000 BAR=B(i)*MU(i)/|MU| x : 0.000000 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.000000 z : 0.000000 VEC : 0.000000 norm of Beta VEC dQ( 5)(w=1739.8 cm^-1)dQ( 5)(w=1739.8 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.000000 0.000000 0.000000 xy. 0.000000 0.000000 -0.002139 xz. 0.000000 -0.002139 0.000000 yx. 0.000000 0.000000 -0.002137 yy. 0.000000 0.000000 0.000000 yz. -0.002137 0.000000 0.000000 zx. 0.000000 -0.002167 0.000000 zy. -0.002167 0.000000 0.000000 zz. 0.000000 0.000000 0.000000 x : 0.000000 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.000000 z : 0.000000 BAR : 0.000000 BAR=B(i)*MU(i)/|MU| x : 0.000000 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.000000 z : 0.000000 VEC : 0.000000 norm of Beta VEC dQ( 1)(w=1520.3 cm^-1)dQ( 6)(w=3186.7 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.000033 0.000000 -0.000289 xy. 0.000000 -0.000002 0.000000 xz. -0.000289 0.000000 -0.000002 yx. 0.000000 -0.000002 0.000000 yy. -0.000002 0.000007 -0.000289 yz. 0.000000 -0.000289 0.000000 zx. -0.000331 0.000000 -0.000002 zy. 0.000000 -0.000331 0.000000 zz. -0.000002 0.000000 0.005398 x : 0.000018 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.000004 z : 0.002875 BAR : -0.001056 BAR=B(i)*MU(i)/|MU| x : 0.000029 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.000006 z : 0.004792 VEC : 0.004792 norm of Beta VEC dQ( 2)(w=1520.3 cm^-1)dQ( 6)(w=3186.7 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. -0.000168 -0.000289 0.000000 xy. -0.000289 0.000010 0.000000 xz. 0.000000 0.000000 0.000010 yx. -0.000331 0.000009 0.000000 yy. 0.000009 0.005396 0.000000 yz. 0.000000 0.000000 -0.000331 zx. 0.000000 0.000000 0.000009 zy. 0.000000 0.000000 -0.000289 zz. 0.000009 -0.000289 -0.000006 x : -0.000089 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.002874 z : -0.000003 BAR : 0.002656 BAR=B(i)*MU(i)/|MU| x : -0.000149 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.004790 z : -0.000006 VEC : 0.004792 norm of Beta VEC dQ( 3)(w=1520.3 cm^-1)dQ( 6)(w=3186.7 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.005396 -0.000009 0.000002 xy. -0.000009 -0.000331 0.000000 xz. 0.000002 0.000000 -0.000331 yx. -0.000010 -0.000289 0.000000 yy. -0.000289 0.000168 0.000002 yz. 0.000000 0.000002 -0.000010 zx. 0.000002 0.000000 -0.000289 zy. 0.000000 0.000002 -0.000009 zz. -0.000289 -0.000009 -0.000033 x : 0.002874 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.000089 z : -0.000018 BAR : -0.000308 BAR=B(i)*MU(i)/|MU| x : 0.004790 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.000149 z : -0.000030 VEC : 0.004792 norm of Beta VEC dQ( 4)(w=1739.8 cm^-1)dQ( 6)(w=3186.7 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.000000 0.000000 0.000000 xy. 0.000000 0.000000 0.000024 xz. 0.000000 0.000024 0.000000 yx. 0.000000 0.000000 0.000021 yy. 0.000000 0.000000 0.000000 yz. 0.000021 0.000000 0.000000 zx. 0.000000 -0.000046 0.000000 zy. -0.000046 0.000000 0.000000 zz. 0.000000 0.000000 0.000000 x : 0.000000 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.000000 z : 0.000000 BAR : 0.000000 BAR=B(i)*MU(i)/|MU| x : 0.000000 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.000000 z : 0.000000 VEC : 0.000000 norm of Beta VEC dQ( 5)(w=1739.8 cm^-1)dQ( 6)(w=3186.7 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.000000 0.000000 0.000000 xy. 0.000000 0.000000 -0.000039 xz. 0.000000 -0.000039 0.000000 yx. 0.000000 0.000000 0.000040 yy. 0.000000 0.000000 0.000000 yz. 0.000040 0.000000 0.000000 zx. 0.000000 -0.000002 0.000000 zy. -0.000002 0.000000 0.000000 zz. 0.000000 0.000000 0.000000 x : 0.000000 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.000000 z : 0.000000 BAR : 0.000000 BAR=B(i)*MU(i)/|MU| x : 0.000000 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.000000 z : 0.000000 VEC : 0.000000 norm of Beta VEC dQ( 6)(w=3186.7 cm^-1)dQ( 6)(w=3186.7 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.000000 0.000000 0.000000 xy. 0.000000 0.000000 -0.009749 xz. 0.000000 -0.009749 0.000000 yx. 0.000000 0.000000 -0.009749 yy. 0.000000 0.000000 0.000000 yz. -0.009749 0.000000 0.000000 zx. 0.000000 -0.009749 0.000000 zy. -0.009749 0.000000 0.000000 zz. 0.000000 0.000000 0.000000 x : 0.000000 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.000000 z : 0.000000 BAR : 0.000000 BAR=B(i)*MU(i)/|MU| x : 0.000000 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.000000 z : 0.000000 VEC : 0.000000 norm of Beta VEC dQ( 1)(w=1520.3 cm^-1)dQ( 7)(w=3280.0 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.000041 -0.000087 0.000002 xy. -0.000087 -0.000127 -0.000360 xz. 0.000002 -0.000360 0.000339 yx. -0.000088 -0.000125 -0.000360 yy. -0.000125 0.000040 0.000000 yz. -0.000360 0.000000 0.000295 zx. 0.000002 -0.000362 0.000340 zy. -0.000362 0.000000 0.000296 zz. 0.000340 0.000296 0.000000 x : 0.000153 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.000149 z : 0.000001 BAR : 0.000116 BAR=B(i)*MU(i)/|MU| x : 0.000254 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.000248 z : 0.000002 VEC : 0.000356 norm of Beta VEC dQ( 2)(w=1520.3 cm^-1)dQ( 7)(w=3280.0 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.000621 -0.000166 -0.000130 xy. -0.000166 0.005329 -0.000022 xz. -0.000130 -0.000022 -0.002085 yx. -0.000165 0.005334 -0.000022 yy. 0.005334 -0.000019 0.000313 yz. -0.000022 0.000313 0.000064 zx. -0.000131 -0.000022 -0.002066 zy. -0.000022 0.000312 0.000064 zz. -0.002066 0.000064 0.000035 x : 0.002329 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : -0.000073 z : 0.000130 BAR : -0.000436 BAR=B(i)*MU(i)/|MU| x : 0.003881 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : -0.000121 z : 0.000217 VEC : 0.003889 norm of Beta VEC dQ( 3)(w=1520.3 cm^-1)dQ( 7)(w=3280.0 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.000019 0.005335 0.000339 xy. 0.005335 0.000166 -0.000019 xz. 0.000339 -0.000019 -0.000067 yx. 0.005329 0.000166 -0.000019 yy. 0.000166 0.000621 -0.000123 yz. -0.000019 -0.000123 -0.002087 zx. 0.000338 -0.000019 -0.000066 zy. -0.000019 -0.000124 -0.002067 zz. -0.000066 -0.002067 0.000041 x : 0.000071 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.002328 z : 0.000154 BAR : 0.002075 BAR=B(i)*MU(i)/|MU| x : 0.000119 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.003880 z : 0.000256 VEC : 0.003890 norm of Beta VEC dQ( 4)(w=1739.8 cm^-1)dQ( 7)(w=3280.0 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.000110 -0.000217 -0.001285 xy. -0.000217 -0.000178 0.000000 xz. -0.001285 0.000000 0.000249 yx. -0.000213 -0.000182 0.000000 yy. -0.000182 0.000108 -0.000963 yz. 0.000000 -0.000963 0.000282 zx. -0.001317 0.000000 0.000251 zy. 0.000000 -0.001000 0.000284 zz. 0.000251 0.000284 -0.003591 x : 0.000108 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.000106 z : -0.003517 BAR : 0.001376 BAR=B(i)*MU(i)/|MU| x : 0.000180 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.000176 z : -0.005862 VEC : 0.005868 norm of Beta VEC dQ( 5)(w=1739.8 cm^-1)dQ( 7)(w=3280.0 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. -0.000176 0.000197 0.004378 xy. 0.000197 -0.000191 0.000000 xz. 0.004378 0.000000 0.000077 yx. 0.000197 -0.000191 0.000000 yy. -0.000191 0.000204 -0.004460 yz. 0.000000 -0.004460 -0.000065 zx. 0.004318 0.000000 0.000081 zy. 0.000000 -0.004403 -0.000069 zz. 0.000081 -0.000069 -0.000131 x : -0.000172 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.000200 z : -0.000128 BAR : 0.000254 BAR=B(i)*MU(i)/|MU| x : -0.000287 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.000333 z : -0.000213 VEC : 0.000489 norm of Beta VEC dQ( 6)(w=3186.7 cm^-1)dQ( 7)(w=3280.0 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.000081 -0.000248 -0.003871 xy. -0.000248 -0.000217 0.000000 xz. -0.003871 0.000000 -0.000217 yx. -0.000241 -0.000224 0.000000 yy. -0.000224 0.000090 -0.003871 yz. 0.000000 -0.003871 -0.000241 zx. -0.003760 0.000000 -0.000224 zy. 0.000000 -0.003760 -0.000248 zz. -0.000224 -0.000248 0.001403 x : -0.000217 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : -0.000241 z : -0.003759 BAR : 0.001191 BAR=B(i)*MU(i)/|MU| x : -0.000362 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : -0.000402 z : -0.006265 VEC : 0.006289 norm of Beta VEC dQ( 7)(w=3280.0 cm^-1)dQ( 7)(w=3280.0 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.000633 0.000232 0.000015 xy. 0.000232 0.000270 0.001848 xz. 0.000015 0.001848 0.000270 yx. 0.000244 0.000257 0.001848 yy. 0.000257 0.000570 0.000015 yz. 0.001848 0.000015 0.000244 zx. 0.000016 0.001883 0.000257 zy. 0.001883 0.000016 0.000232 zz. 0.000257 0.000232 0.000037 x : 0.000694 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.000625 z : 0.000040 BAR : 0.000465 BAR=B(i)*MU(i)/|MU| x : 0.001156 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.001042 z : 0.000067 VEC : 0.001558 norm of Beta VEC dQ( 1)(w=1520.3 cm^-1)dQ( 8)(w=3280.0 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. -0.000576 0.000778 -0.000029 xy. 0.000778 0.001935 -0.000028 xz. -0.000029 -0.000028 -0.004944 yx. 0.000785 0.001917 -0.000028 yy. 0.001917 -0.000233 0.000009 yz. -0.000028 0.000009 -0.002002 zx. -0.000029 -0.000028 -0.004949 zy. -0.000028 0.000009 -0.002004 zz. -0.004949 -0.002004 -0.000004 x : -0.002161 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : -0.000873 z : -0.000014 BAR : -0.000500 BAR=B(i)*MU(i)/|MU| x : -0.003601 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : -0.001456 z : -0.000024 VEC : 0.003884 norm of Beta VEC dQ( 2)(w=1520.3 cm^-1)dQ( 8)(w=3280.0 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.000051 -0.000014 0.000929 xy. -0.000014 0.000430 0.000330 xz. 0.000929 0.000330 -0.000164 yx. -0.000014 0.000431 0.000331 yy. 0.000431 -0.000001 -0.002061 yz. 0.000331 -0.002061 0.000008 zx. 0.000936 0.000330 -0.000162 zy. 0.000330 -0.002060 0.000008 zz. -0.000162 0.000008 -0.000215 x : 0.000192 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : -0.000005 z : -0.000807 BAR : 0.000266 BAR=B(i)*MU(i)/|MU| x : 0.000319 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : -0.000008 z : -0.001345 VEC : 0.001382 norm of Beta VEC dQ( 3)(w=1520.3 cm^-1)dQ( 8)(w=3280.0 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.000005 0.000428 -0.004922 xy. 0.000428 0.000001 0.000146 xz. -0.004922 0.000146 0.000025 yx. 0.000428 0.000002 0.000146 yy. 0.000002 0.000052 0.001853 yz. 0.000146 0.001853 -0.000157 zx. -0.004917 0.000146 0.000025 zy. 0.000146 0.001871 -0.000155 zz. 0.000025 -0.000155 -0.000583 x : 0.000019 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.000195 z : -0.002187 BAR : 0.000981 BAR=B(i)*MU(i)/|MU| x : 0.000032 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.000324 z : -0.003645 VEC : 0.003659 norm of Beta VEC dQ( 4)(w=1739.8 cm^-1)dQ( 8)(w=3280.0 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. -0.000716 0.003135 -0.000104 xy. 0.003135 0.001156 0.000000 xz. -0.000104 0.000000 -0.001619 yx. 0.003072 0.001182 0.000000 yy. 0.001182 -0.001560 -0.000078 yz. 0.000000 -0.000078 -0.004079 zx. -0.000107 0.000000 -0.001630 zy. 0.000000 -0.000081 -0.004112 zz. -0.001630 -0.004112 -0.000292 x : -0.000702 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : -0.001528 z : -0.000286 BAR : -0.001203 BAR=B(i)*MU(i)/|MU| x : -0.001169 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : -0.002547 z : -0.000476 VEC : 0.002843 norm of Beta VEC dQ( 5)(w=1739.8 cm^-1)dQ( 8)(w=3280.0 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.001143 -0.002841 0.000356 xy. -0.002841 0.001238 0.000000 xz. 0.000356 0.000000 -0.000501 yx. -0.002844 0.001239 0.000000 yy. 0.001239 -0.002945 -0.000362 yz. 0.000000 -0.000362 0.000945 zx. 0.000351 0.000000 -0.000524 zy. 0.000000 -0.000358 0.000998 zz. -0.000524 0.000998 -0.000011 x : 0.001119 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : -0.002884 z : -0.000010 BAR : -0.002803 BAR=B(i)*MU(i)/|MU| x : 0.001865 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : -0.004807 z : -0.000017 VEC : 0.005156 norm of Beta VEC dQ( 6)(w=3186.7 cm^-1)dQ( 8)(w=3280.0 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. -0.000527 0.003590 -0.000314 xy. 0.003590 0.001411 0.000000 xz. -0.000314 0.000000 0.001411 yx. 0.003487 0.001453 0.000000 yy. 0.001453 -0.001301 -0.000314 yz. 0.000000 -0.000314 0.003487 zx. -0.000305 0.000000 0.001453 zy. 0.000000 -0.000305 0.003590 zz. 0.001453 0.003590 0.000114 x : 0.001411 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.003486 z : -0.000305 BAR : 0.003124 BAR=B(i)*MU(i)/|MU| x : 0.002351 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.005810 z : -0.000509 VEC : 0.006289 norm of Beta VEC dQ( 7)(w=3280.0 cm^-1)dQ( 8)(w=3280.0 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. -0.004546 -0.000744 -0.000156 xy. -0.000744 -0.001943 -0.000001 xz. -0.000156 -0.000001 -0.001943 yx. -0.000781 -0.001850 -0.000002 yy. -0.001850 -0.001827 -0.000156 yz. -0.000002 -0.000156 -0.000781 zx. -0.000164 0.000003 -0.001850 zy. 0.000003 -0.000164 -0.000744 zz. -0.001850 -0.000744 -0.000383 x : -0.004985 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : -0.002004 z : -0.000420 BAR : -0.001000 BAR=B(i)*MU(i)/|MU| x : -0.008309 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : -0.003339 z : -0.000700 VEC : 0.008982 norm of Beta VEC dQ( 8)(w=3280.0 cm^-1)dQ( 8)(w=3280.0 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. -0.000743 -0.000122 0.001397 xy. -0.000122 -0.000317 0.001852 xz. 0.001397 0.001852 -0.000317 yx. -0.000128 -0.000302 0.001878 yy. -0.000302 -0.000301 0.001397 yz. 0.001878 0.001397 -0.000128 zx. 0.001467 0.001848 -0.000302 zy. 0.001848 0.001467 -0.000122 zz. -0.000302 -0.000122 0.003432 x : -0.000814 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : -0.000330 z : 0.003763 BAR : -0.001575 BAR=B(i)*MU(i)/|MU| x : -0.001357 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : -0.000549 z : 0.006272 VEC : 0.006441 norm of Beta VEC dQ( 1)(w=1520.3 cm^-1)dQ( 9)(w=3280.0 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.000235 0.001921 0.000015 xy. 0.001921 -0.000789 -0.000009 xz. 0.000015 -0.000009 0.002018 yx. 0.001939 -0.000782 -0.000009 yy. -0.000782 -0.000577 -0.000012 yz. -0.000009 -0.000012 -0.004954 zx. 0.000015 -0.000009 0.002020 zy. -0.000009 -0.000012 -0.004959 zz. 0.002020 -0.004959 0.000001 x : 0.000882 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : -0.002164 z : 0.000003 BAR : -0.002113 BAR=B(i)*MU(i)/|MU| x : 0.001470 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : -0.003607 z : 0.000004 VEC : 0.003896 norm of Beta VEC dQ( 2)(w=1520.3 cm^-1)dQ( 9)(w=3280.0 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.000018 -0.000007 0.001856 xy. -0.000007 0.000158 -0.000147 xz. 0.001856 -0.000147 -0.000064 yx. -0.000007 0.000158 -0.000147 yy. 0.000158 0.000000 -0.004932 yz. -0.000147 -0.004932 0.000008 zx. 0.001874 -0.000147 -0.000063 zy. -0.000147 -0.004926 0.000008 zz. -0.000063 0.000008 -0.000584 x : 0.000068 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.000000 z : -0.002191 BAR : 0.000797 BAR=B(i)*MU(i)/|MU| x : 0.000113 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.000001 z : -0.003652 VEC : 0.003654 norm of Beta VEC dQ( 3)(w=1520.3 cm^-1)dQ( 9)(w=3280.0 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. -0.000001 0.000145 0.002079 xy. 0.000145 0.000010 0.000332 xz. 0.002079 0.000332 -0.000014 yx. 0.000145 0.000010 0.000330 yy. 0.000010 0.000022 -0.000936 yz. 0.000330 -0.000936 -0.000031 zx. 0.002077 0.000330 -0.000014 zy. 0.000330 -0.000943 -0.000030 zz. -0.000014 -0.000030 0.000217 x : -0.000003 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.000082 z : 0.000815 BAR : -0.000224 BAR=B(i)*MU(i)/|MU| x : -0.000006 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.000137 z : 0.001358 VEC : 0.001364 norm of Beta VEC dQ( 4)(w=1739.8 cm^-1)dQ( 9)(w=3280.0 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. -0.001774 -0.001280 -0.000038 xy. -0.001280 0.002863 0.000000 xz. -0.000038 0.000000 -0.004007 yx. -0.001254 0.002926 0.000000 yy. 0.002926 0.000637 -0.000028 yz. 0.000000 -0.000028 0.001665 zx. -0.000039 0.000000 -0.004036 zy. 0.000000 -0.000029 0.001679 zz. -0.004036 0.001679 -0.000106 x : -0.001737 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.000624 z : -0.000104 BAR : 0.000851 BAR=B(i)*MU(i)/|MU| x : -0.002895 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.001040 z : -0.000173 VEC : 0.003081 norm of Beta VEC dQ( 5)(w=1739.8 cm^-1)dQ( 9)(w=3280.0 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.002829 0.001160 0.000129 xy. 0.001160 0.003066 0.000000 xz. 0.000129 0.000000 -0.001241 yx. 0.001161 0.003068 0.000000 yy. 0.003068 0.001202 -0.000131 yz. 0.000000 -0.000131 -0.000386 zx. 0.000127 0.000000 -0.001297 zy. 0.000000 -0.000130 -0.000407 zz. -0.001297 -0.000407 -0.000004 x : 0.002771 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : 0.001177 z : -0.000004 BAR : 0.000702 BAR=B(i)*MU(i)/|MU| x : 0.004618 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : 0.001962 z : -0.000006 VEC : 0.005018 norm of Beta VEC dQ( 6)(w=3186.7 cm^-1)dQ( 9)(w=3280.0 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. -0.001304 -0.001466 -0.000114 xy. -0.001466 0.003494 0.000000 xz. -0.000114 0.000000 0.003494 yx. -0.001424 0.003597 0.000000 yy. 0.003597 0.000531 -0.000114 yz. 0.000000 -0.000114 -0.001424 zx. -0.000111 0.000000 0.003597 zy. 0.000000 -0.000111 -0.001466 zz. 0.003597 -0.001466 0.000041 x : 0.003493 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : -0.001423 z : -0.000111 BAR : -0.001750 BAR=B(i)*MU(i)/|MU| x : 0.005821 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : -0.002372 z : -0.000184 VEC : 0.006289 norm of Beta VEC dQ( 7)(w=3280.0 cm^-1)dQ( 9)(w=3280.0 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.001876 -0.001861 -0.000076 xy. -0.001861 0.000802 -0.000002 xz. -0.000076 -0.000002 0.000802 yx. -0.001954 0.000763 0.000001 yy. 0.000763 -0.004572 -0.000076 yz. 0.000001 -0.000076 -0.001954 zx. -0.000079 0.000001 0.000763 zy. 0.000001 -0.000079 -0.001861 zz. 0.000763 -0.001861 -0.000186 x : 0.002057 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : -0.005014 z : -0.000204 BAR : -0.004819 BAR=B(i)*MU(i)/|MU| x : 0.003428 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : -0.008356 z : -0.000340 VEC : 0.009038 norm of Beta VEC dQ( 8)(w=3280.0 cm^-1)dQ( 9)(w=3280.0 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.000017 -0.000174 0.001444 xy. -0.000174 0.000007 0.000012 xz. 0.001444 0.000012 0.000007 yx. -0.000182 0.000007 -0.000013 yy. 0.000007 -0.000426 0.001444 yz. -0.000013 0.001444 -0.000182 zx. 0.001516 0.000000 0.000007 zy. 0.000000 0.001516 -0.000174 zz. 0.000007 -0.000174 0.003547 x : 0.000019 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : -0.000468 z : 0.003890 BAR : -0.001863 BAR=B(i)*MU(i)/|MU| x : 0.000031 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : -0.000779 z : 0.006483 VEC : 0.006530 norm of Beta VEC dQ( 9)(w=3280.0 cm^-1)dQ( 9)(w=3280.0 cm^-1)( -0.080000; 0.040000, 0.040000) x y z xx. 0.000110 -0.000110 -0.001412 xy. -0.000110 0.000047 0.001878 xz. -0.001412 0.001878 0.000047 yx. -0.000115 0.000045 0.001853 yy. 0.000045 -0.000270 -0.001412 yz. 0.001853 -0.001412 -0.000115 zx. -0.001483 0.001847 0.000045 zy. 0.001847 -0.001483 -0.000110 zz. 0.000045 -0.000110 -0.003468 x : 0.000121 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : -0.000296 z : -0.003803 BAR : 0.001110 BAR=B(i)*MU(i)/|MU| x : 0.000201 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : -0.000493 z : -0.006339 VEC : 0.006361 norm of Beta VEC STEP CPU TIME = 0.85 TOTAL CPU TIME = 4.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 42.24% $TDHFX : read keyword = [$END ] $TDHFX Parameters:end 896004 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:30:40 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 4.515 + 0.123 = 4.639 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 15258 Jun 20 13:30 /mnt/disk2/nikita/scr/exam39.dat -rw-r--r-- 1 nikita 10076 Jun 20 13:30 /mnt/disk2/nikita/scr/exam39.F05 -rw-r--r-- 1 nikita 1897760 Jun 20 13:30 /mnt/disk2/nikita/scr/exam39.F10 -rw-r--r-- 1 nikita 18480 Jun 20 13:30 /mnt/disk2/nikita/scr/exam39.F18 -rw-r--r-- 1 nikita 2330752 Jun 20 13:30 /mnt/disk2/nikita/scr/exam39.F201 -rw-r--r-- 1 nikita 312216 Jun 20 13:30 /mnt/disk2/nikita/scr/exam39.F202 -rw-r--r-- 1 nikita 173560 Jun 20 13:30 /mnt/disk2/nikita/scr/exam39.F203 -rw-r--r-- 1 nikita 1216 Jun 20 13:30 /mnt/disk2/nikita/scr/exam39.F204 -rw-r--r-- 1 nikita 27976 Jun 20 13:30 /mnt/disk2/nikita/scr/exam39.F205 -rw-r--r-- 1 nikita 625792 Jun 20 13:30 /mnt/disk2/nikita/scr/exam39.F206 -rw-r--r-- 1 nikita 104448 Jun 20 13:30 /mnt/disk2/nikita/scr/exam39.F207 -rw-r--r-- 1 nikita 524312 Jun 20 13:30 /mnt/disk2/nikita/scr/exam39.F208 -rw-r--r-- 1 nikita 27976 Jun 20 13:30 /mnt/disk2/nikita/scr/exam39.F209 -rw-r--r-- 1 nikita 104448 Jun 20 13:30 /mnt/disk2/nikita/scr/exam39.F210 -rw-r--r-- 1 nikita 521040 Jun 20 13:30 /mnt/disk2/nikita/scr/exam39.F211 -rw-r--r-- 1 nikita 104448 Jun 20 13:30 /mnt/disk2/nikita/scr/exam39.F212 -rw-r--r-- 1 nikita 835624 Jun 20 13:30 /mnt/disk2/nikita/scr/exam39.F213 -rw-r--r-- 1 nikita 312480 Jun 20 13:30 /mnt/disk2/nikita/scr/exam39.F214 -rw-r--r-- 1 nikita 832352 Jun 20 13:30 /mnt/disk2/nikita/scr/exam39.F215 -rw-r--r-- 1 nikita 9752 Jun 20 13:30 /mnt/disk2/nikita/scr/exam39.F216 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:30:43 EDT 2013 0.286u 0.139s 0:14.39 2.8% 0+0k 0+0io 0pf+0w