1----- GAMESS execution script 'rungms' ----- 2This job is running on host jordan-wkst2 3under operating system Linux at Mon 05 Aug 2019 12:55:19 PM EDT 4Available scratch disk space (Kbyte units) at beginning of the job is 5Filesystem 1K-blocks Used Available Use% Mounted on 6tmpfs 5053572 8868 5044704 1% /tmp 7GAMESS temporary binary files will be written to /tmp 8GAMESS supplementary output files will be written to /home/shiv/.gamess 9Copying input file dvb_ir.inp to your run's scratch directory... 10cp dvb_ir.inp /tmp/dvb_ir.F05 11unset echo 12 13Assuming a single but multicore node. 14 15/opt/gamess/ddikick.x /opt/gamess/gamess.00.x dvb_ir -ddi 1 4 jordan-wkst2:cpus=4 -scr /tmp 16 17 Distributed Data Interface kickoff program. 18 Initiating 4 compute processes on 1 nodes to run the following command: 19 /opt/gamess/gamess.00.x dvb_ir 20 21 ****************************************************** 22 * GAMESS VERSION = 30 SEP 2018 (R3) * 23 * FROM IOWA STATE UNIVERSITY * 24 * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * 25 * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * 26 * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * 27 * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * 28 * J.COMPUT.CHEM. 14, 1347-1363(1993) * 29 **************** 64 BIT LINUX VERSION **************** 30 31 SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY 32 AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT 33 CONTRIBUTIONS TO THE CODE: 34 IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, 35 ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, 36 COLLEEN BERTONI, BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, 37 WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, 38 TIM DUDLEY, DMITRI FEDOROV, ALEX FINDLATER, GRAHAM FLETCHER, 39 MARK FREITAG, KURT GLAESEMANN, ANASTASIA GUNINA, 40 DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, 41 TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, 42 MIKE PAK, BUU PHAM, 43 SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, 44 TONY SMITH, SAROM SOK LEANG, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, 45 PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV 46 47 ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: 48 IOWA STATE UNIVERSITY: 49 JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG 50 UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, 51 TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, 52 KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI 53 UNIVERSITY OF AARHUS: FRANK JENSEN 54 UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI 55 NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER 56 UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI 57 UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH 58 UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI 59 UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN 60 MIE UNIVERSITY: HIROAKI UMEDA 61 NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA 62 MICHIGAN STATE UNIVERSITY: 63 KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, 64 WEI LI, JUN SHEN, J. EMILIANO DEUSTUA, PIOTR PIECUCH 65 UNIVERSITY OF MINNESOTA: 66 YINAN SHU 67 UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI 68 FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: 69 OLIVIER QUINET, BENOIT CHAMPAGNE 70 UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN 71 INSTITUTE FOR MOLECULAR SCIENCE: 72 KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE 73 UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN 74 KYUSHU UNIVERSITY: 75 HARUYUKI NAKANO, 76 FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, 77 HIROTOSHI MORI AND EISAKU MIYOSHI 78 PENNSYLVANIA STATE UNIVERSITY: 79 TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, 80 SHARON HAMMES-SCHIFFER 81 WASEDA UNIVERSITY: 82 MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, 83 TAKESHI YOSHIKAWA, YASUHIRO IKABATA, JUNJI SEINO, 84 YUYA NAKAJIMA, HIROMI NAKAI 85 NANJING UNIVERSITY: SHUHUA LI 86 UNIVERSITY OF NEBRASKA: 87 PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI 88 UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE 89 N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: 90 MARIA BARYSZ 91 UNIVERSITY OF COPENHAGEN: Jimmy Kromann, CASPER STEINMANN 92 TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA 93 NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE 94 MOSCOW STATE UNIVERSITY: VLADIMIR MIRONOV 95 A.N.NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS OF RUSSIAN ACADEMY OF SCIENCES: 96 IGOR S. GERASIMOV 97 98 99 PARALLEL VERSION RUNNING ON 4 PROCESSORS IN 1 NODES. 100 101 EXECUTION OF GAMESS BEGUN Mon Aug 5 12:55:19 2019 102 103 ECHO OF THE FIRST FEW INPUT CARDS - 104 INPUT CARD> $CONTRL COORD=CART UNITS=ANGS SCFTYP=RHF RUNTYP=HESSIAN NPRINT=3 NOSYM=1 105 INPUT CARD> AIMPAC=.TRUE. $END 106 INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END 107 INPUT CARD> $GUESS GUESS=HUCKEL $END 108 INPUT CARD> $DFT DFTTYP=B3LYP $END 109 INPUT CARD> $SCF DIRSCF=.TRUE. $END 110 INPUT CARD> $CPHF CPHF=AO $END 111 INPUT CARD> $SYSTEM MWORDS=250 $END 112 INPUT CARD> $DATA 113 INPUT CARD>divinylbenzene 114 INPUT CARD> cnh 2 115 INPUT CARD> 116 INPUT CARD> C 6.0 -1.4152533224 0.2302217854 0.0000000000 117 INPUT CARD> C 6.0 1.4152533224 -0.2302217854 0.0000000000 118 INPUT CARD> C 6.0 -0.4951331558 1.3144608674 0.0000000000 119 INPUT CARD> C 6.0 0.4951331558 -1.3144608674 0.0000000000 120 INPUT CARD> C 6.0 0.8894090436 1.0909493743 0.0000000000 121 INPUT CARD> C 6.0 -0.8894090436 -1.0909493743 0.0000000000 122 INPUT CARD> H 1.0 -0.8795511985 2.3437343748 0.0000000000 123 INPUT CARD> H 1.0 0.8795511985 -2.3437343748 0.0000000000 124 INPUT CARD> H 1.0 1.5779041557 1.9450061275 0.0000000000 125 INPUT CARD> H 1.0 -1.5779041557 -1.9450061275 0.0000000000 126 INPUT CARD> C 6.0 2.8845844962 -0.5210893778 0.0000000000 127 INPUT CARD> C 6.0 -2.8845844962 0.5210893778 0.0000000000 128 INPUT CARD> H 1.0 3.1403356810 -1.5919605685 0.0000000000 129 INPUT CARD> H 1.0 -3.1403356810 1.5919605685 0.0000000000 130 INPUT CARD> C 6.0 3.8800428103 0.3822535424 0.0000000000 131 INPUT CARD> C 6.0 -3.8800428103 -0.3822535424 0.0000000000 132 INPUT CARD> H 1.0 3.6946765858 1.4624389570 0.0000000000 133 INPUT CARD> H 1.0 -3.6946765858 -1.4624389570 0.0000000000 134 INPUT CARD> H 1.0 4.9316453546 0.0711049543 0.0000000000 135 INPUT CARD> H 1.0 -4.9316453546 -0.0711049543 0.0000000000 136 INPUT CARD> $END 137 250000000 WORDS OF MEMORY AVAILABLE 138 139 140 * * * WARNING * * * 141 OLD KEYWORD COORD=CART SELECTED, AUTOMATICALLY CHANGED TO COORD=PRINAXIS. 142 YOUR MOLECULE'S COORDINATES WILL BE CHANGED TO PRINCIPAL AXES BY 143 A) TRANSLATION TO THE CENTER OF MASS, THEN 144 B) ROTATION TO HAVE A DIAGONAL MOMENT OF INERTIA TENSOR. 145 146 HOWEVER, NOTHING ELSE IN YOUR INPUT WILL BE ROTATED IN THE SAME WAY, 147 SO IF YOU HAVE A $VEC, $VIB, $GRAD, $HESS, EFP PARTICLE COORDINATES, 148 OR ANYTHING ELSE THAT DEPENDS ON THE INITIAL ORIENTATION, THAT DATA 149 WILL NOT BE USED CORRECTLY IN THIS RUN. 150 151 THE PURPOSE OF COORD=PRINAXIS IS TO BE USED ONCE, ONLY AT THE VERY 152 BEGINNING OF A SERIES OF COMPUTATIONS, PERHAPS TO FIND THE SYMMETRY 153 UNIQUE ATOMS FROM AN ARBITRARY INITIAL ORIENTATION. 154 155 AFTER THE FIRST RUN, YOU SHOULD USE ONLY COORD=UNIQUE, TO ENSURE THAT 156 THE COORDINATES WHICH YOU READ IN ARE THE COORDINATES THAT ARE USED. 157 158 159 BASIS OPTIONS 160 ------------- 161 GBASIS=STO IGAUSS= 3 POLAR=NONE 162 NDFUNC= 0 NFFUNC= 0 DIFFSP= F 163 NPFUNC= 0 DIFFS= F BASNAM= 164 165 166 RUN TITLE 167 --------- 168 divinylbenzene 169 170 THE POINT GROUP OF THE MOLECULE IS CNH 171 THE ORDER OF THE PRINCIPAL AXIS IS 2 172 173 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) 174 IXX= 109.440 IYY= 736.960 IZZ= 846.400 175 176 ATOM ATOMIC COORDINATES (BOHR) 177 CHARGE X Y Z 178 C 6.0 2.6723873767 -0.4474975755 0.0000000000 179 C 6.0 -2.6723873767 0.4474975755 0.0000000000 180 C 6.0 0.9240960654 -2.4882983238 0.0000000000 181 C 6.0 -0.9240960654 2.4882983238 0.0000000000 182 C 6.0 -1.6903153450 -2.0537513083 0.0000000000 183 C 6.0 1.6903153450 2.0537513083 0.0000000000 184 H 1.0 1.6414811999 -4.4367028535 0.0000000000 185 H 1.0 -1.6414811999 4.4367028535 0.0000000000 186 H 1.0 -2.9988792133 -3.6616122240 0.0000000000 187 H 1.0 2.9988792133 3.6616122240 0.0000000000 188 C 6.0 -5.4464326291 1.0100734457 0.0000000000 189 C 6.0 5.4464326291 -1.0100734457 0.0000000000 190 H 1.0 -5.9203094679 3.0359538093 0.0000000000 191 H 1.0 5.9203094679 -3.0359538093 0.0000000000 192 C 6.0 -7.3354999945 -0.6882242783 0.0000000000 193 C 6.0 7.3354999945 0.6882242783 0.0000000000 194 H 1.0 -6.9947119163 -2.7310867941 0.0000000000 195 H 1.0 6.9947119163 2.7310867941 0.0000000000 196 H 1.0 -9.3199827904 -0.0909969393 0.0000000000 197 H 1.0 9.3199827904 0.0909969393 0.0000000000 198 199 INTERNUCLEAR DISTANCES (ANGS.) 200 ------------------------------ 201 202 1 C 2 C 3 C 4 C 5 C 203 204 1 C 0.0000000 2.8677127 * 1.4220392 * 2.4567501 * 2.4601465 * 205 2 C 2.8677127 * 0.0000000 2.4567501 * 1.4220392 * 1.4219724 * 206 3 C 1.4220392 * 2.4567501 * 0.0000000 2.8092449 * 1.4024673 * 207 4 C 2.4567501 * 1.4220392 * 2.8092449 * 0.0000000 2.4375094 * 208 5 C 2.4601465 * 1.4219724 * 1.4024673 * 2.4375094 * 0.0000000 209 6 C 1.4219724 * 2.4601465 * 2.4375094 * 1.4024673 * 2.8151156 * 210 7 H 2.1803468 * 3.4483878 1.0987180 * 3.9079598 2.1676463 * 211 8 H 3.4483878 2.1803468 * 3.9079598 1.0987180 * 3.4346979 212 9 H 3.4495619 2.1813005 * 2.1668113 * 3.4346060 1.0970134 * 213 10 H 2.1813005 * 3.4495619 3.4346060 2.1668113 * 3.9121171 214 11 C 4.3649827 1.4978445 * 3.8460026 2.5177204 * 2.5650329 * 215 12 C 1.4978445 * 4.3649827 2.5177204 * 3.8460026 3.8167745 216 13 H 4.9064997 2.1977811 * 4.6544515 2.6597185 * 3.5020960 217 14 H 2.1977811 * 4.9064997 2.6597185 * 4.6544515 4.0607702 218 15 C 5.2974782 2.5397467 * 4.4733852 3.7863509 3.0734574 219 16 C 2.5397467 * 5.2974782 3.7863509 4.4733852 4.9917930 220 17 H 5.2564002 2.8391673 * 4.1924221 4.2365376 2.8297580 * 221 18 H 2.8391673 * 5.2564002 4.2365376 4.1924221 5.2472500 222 19 H 6.3488929 3.5292791 5.5673925 4.6478418 4.1689036 223 20 H 3.5292791 6.3488929 4.6478418 5.5673925 5.9359114 224 225 6 C 7 H 8 H 9 H 10 H 226 227 1 C 1.4219724 * 2.1803468 * 3.4483878 3.4495619 2.1813005 * 228 2 C 2.4601465 * 3.4483878 2.1803468 * 2.1813005 * 3.4495619 229 3 C 2.4375094 * 1.0987180 * 3.9079598 2.1668113 * 3.4346060 230 4 C 1.4024673 * 3.9079598 1.0987180 * 3.4346060 2.1668113 * 231 5 C 2.8151156 * 2.1676463 * 3.4346979 1.0970134 * 3.9121171 232 6 C 0.0000000 3.4346979 2.1676463 * 3.9121171 1.0970134 * 233 7 H 3.4346979 0.0000000 5.0066760 2.4895925 * 4.3452263 234 8 H 2.1676463 * 5.0066760 0.0000000 4.3452263 2.4895925 * 235 9 H 3.9121171 2.4895925 * 4.3452263 0.0000000 5.0091238 236 10 H 1.0970134 * 4.3452263 2.4895925 * 5.0091238 0.0000000 237 11 C 3.8167745 4.7303206 2.7096482 * 2.7908853 * 4.6841588 238 12 C 2.5650329 * 2.7096482 * 4.7303206 4.6841588 2.7908853 * 239 13 H 4.0607702 5.6257609 2.3825009 * 3.8666944 4.7314298 240 14 H 3.5020960 2.3825009 * 5.6257609 4.7314298 3.8666944 241 15 C 4.9917930 5.1479260 4.0538821 2.7824518 * 5.9334073 242 16 C 3.0734574 4.0538821 5.1479260 5.9334073 2.7824518 * 243 17 H 5.2472500 4.6583518 4.7341194 2.1710819 * 6.2778013 244 18 H 2.8297580 * 4.7341194 4.6583518 6.2778013 2.1710819 * 245 19 H 5.9359114 6.2397796 4.7170877 3.8417555 6.8146121 246 20 H 4.1689036 4.7170877 6.2397796 6.8146121 3.8417555 247 248 11 C 12 C 13 H 14 H 15 C 249 250 1 C 4.3649827 1.4978445 * 4.9064997 2.1977811 * 5.2974782 251 2 C 1.4978445 * 4.3649827 2.1977811 * 4.9064997 2.5397467 * 252 3 C 3.8460026 2.5177204 * 4.6544515 2.6597185 * 4.4733852 253 4 C 2.5177204 * 3.8460026 2.6597185 * 4.6544515 3.7863509 254 5 C 2.5650329 * 3.8167745 3.5020960 4.0607702 3.0734574 255 6 C 3.8167745 2.5650329 * 4.0607702 3.5020960 4.9917930 256 7 H 4.7303206 2.7096482 * 5.6257609 2.3825009 * 5.1479260 257 8 H 2.7096482 * 4.7303206 2.3825009 * 5.6257609 4.0538821 258 9 H 2.7908853 * 4.6841588 3.8666944 4.7314298 2.7824518 * 259 10 H 4.6841588 2.7908853 * 4.7314298 3.8666944 5.9334073 260 11 C 0.0000000 5.8625462 1.1009876 * 6.3847195 1.3442342 * 261 12 C 5.8625462 0.0000000 6.3847195 1.1009876 * 6.7660519 262 13 H 1.1009876 * 6.3847195 0.0000000 7.0416040 2.1082429 * 263 14 H 6.3847195 1.1009876 * 7.0416040 0.0000000 7.1238406 264 15 C 1.3442342 * 6.7660519 2.1082429 * 7.1238406 0.0000000 265 16 C 6.7660519 1.3442342 * 7.1238406 2.1082429 * 7.7976535 266 17 H 2.1425765 * 6.6462633 3.1042955 6.8362394 1.0959750 * 267 18 H 6.6462633 2.1425765 * 6.8362394 3.1042955 7.7961057 268 19 H 2.1309980 * 7.8291721 2.4442948 * 8.2140051 1.0966683 * 269 20 H 7.8291721 2.1309980 * 8.2140051 2.4442948 * 8.8233430 270 271 16 C 17 H 18 H 19 H 20 H 272 273 1 C 2.5397467 * 5.2564002 2.8391673 * 6.3488929 3.5292791 274 2 C 5.2974782 2.8391673 * 5.2564002 3.5292791 6.3488929 275 3 C 3.7863509 4.1924221 4.2365376 5.5673925 4.6478418 276 4 C 4.4733852 4.2365376 4.1924221 4.6478418 5.5673925 277 5 C 4.9917930 2.8297580 * 5.2472500 4.1689036 5.9359114 278 6 C 3.0734574 5.2472500 2.8297580 * 5.9359114 4.1689036 279 7 H 4.0538821 4.6583518 4.7341194 6.2397796 4.7170877 280 8 H 5.1479260 4.7341194 4.6583518 4.7170877 6.2397796 281 9 H 5.9334073 2.1710819 * 6.2778013 3.8417555 6.8146121 282 10 H 2.7824518 * 6.2778013 2.1710819 * 6.8146121 3.8417555 283 11 C 6.7660519 2.1425765 * 6.6462633 2.1309980 * 7.8291721 284 12 C 1.3442342 * 6.6462633 2.1425765 * 7.8291721 2.1309980 * 285 13 H 7.1238406 3.1042955 6.8362394 2.4442948 * 8.2140051 286 14 H 2.1082429 * 6.8362394 3.1042955 8.2140051 2.4442948 * 287 15 C 7.7976535 1.0959750 * 7.7961057 1.0966683 * 8.8233430 288 16 C 0.0000000 7.7961057 1.0959750 * 8.8233430 1.0966683 * 289 17 H 7.7961057 0.0000000 7.9471662 1.8616933 * 8.7615745 290 18 H 1.0959750 * 7.9471662 0.0000000 8.7615745 1.8616933 * 291 19 H 8.8233430 1.8616933 * 8.7615745 0.0000000 9.8643159 292 20 H 1.0966683 * 8.7615745 1.8616933 * 9.8643159 0.0000000 293 294 * ... LESS THAN 3.000 295 296 297 ATOMIC BASIS SET 298 ---------------- 299 THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED 300 THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY 301 302 SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) 303 304 C 305 306 3 S 1 71.6168373 0.154328967295 307 3 S 2 13.0450963 0.535328142282 308 3 S 3 3.5305122 0.444634542185 309 310 4 L 4 2.9412494 -0.099967229187 0.155916274999 311 4 L 5 0.6834831 0.399512826089 0.607683718598 312 4 L 6 0.2222899 0.700115468880 0.391957393099 313 314 C 315 316 7 S 7 71.6168373 0.154328967295 317 7 S 8 13.0450963 0.535328142282 318 7 S 9 3.5305122 0.444634542185 319 320 8 L 10 2.9412494 -0.099967229187 0.155916274999 321 8 L 11 0.6834831 0.399512826089 0.607683718598 322 8 L 12 0.2222899 0.700115468880 0.391957393099 323 324 C 325 326 11 S 13 71.6168373 0.154328967295 327 11 S 14 13.0450963 0.535328142282 328 11 S 15 3.5305122 0.444634542185 329 330 12 L 16 2.9412494 -0.099967229187 0.155916274999 331 12 L 17 0.6834831 0.399512826089 0.607683718598 332 12 L 18 0.2222899 0.700115468880 0.391957393099 333 334 H 335 336 14 S 19 3.4252509 0.154328967295 337 14 S 20 0.6239137 0.535328142282 338 14 S 21 0.1688554 0.444634542185 339 340 H 341 342 16 S 22 3.4252509 0.154328967295 343 16 S 23 0.6239137 0.535328142282 344 16 S 24 0.1688554 0.444634542185 345 346 C 347 348 19 S 25 71.6168373 0.154328967295 349 19 S 26 13.0450963 0.535328142282 350 19 S 27 3.5305122 0.444634542185 351 352 20 L 28 2.9412494 -0.099967229187 0.155916274999 353 20 L 29 0.6834831 0.399512826089 0.607683718598 354 20 L 30 0.2222899 0.700115468880 0.391957393099 355 356 H 357 358 22 S 31 3.4252509 0.154328967295 359 22 S 32 0.6239137 0.535328142282 360 22 S 33 0.1688554 0.444634542185 361 362 C 363 364 25 S 34 71.6168373 0.154328967295 365 25 S 35 13.0450963 0.535328142282 366 25 S 36 3.5305122 0.444634542185 367 368 26 L 37 2.9412494 -0.099967229187 0.155916274999 369 26 L 38 0.6834831 0.399512826089 0.607683718598 370 26 L 39 0.2222899 0.700115468880 0.391957393099 371 372 H 373 374 28 S 40 3.4252509 0.154328967295 375 28 S 41 0.6239137 0.535328142282 376 28 S 42 0.1688554 0.444634542185 377 378 H 379 380 30 S 43 3.4252509 0.154328967295 381 30 S 44 0.6239137 0.535328142282 382 30 S 45 0.1688554 0.444634542185 383 384 TOTAL NUMBER OF BASIS SET SHELLS = 30 385 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 60 386 NUMBER OF ELECTRONS = 70 387 CHARGE OF MOLECULE = 0 388 SPIN MULTIPLICITY = 1 389 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 35 390 NUMBER OF OCCUPIED ORBITALS (BETA ) = 35 391 TOTAL NUMBER OF ATOMS = 20 392 THE NUCLEAR REPULSION ENERGY IS 445.9370123699 393 394 *** WARNING *** 395 KEYWORD DFTTYP IN $DFT IS NOW OBSOLETE. 396 PLEASE ENTER DFTTYP IN THE $CONTRL GROUP IN FUTURE INPUT FILES. 397 398 399 SELECTED MURRAY-HANDY-LAMING RADIAL GRID 400 401 LEGACY BECKE'S FUZZY CELL METHOD 402 403 SELECTED ORIGINAL BECKE'S PARTITION FUNCTION 404 405 LEBEDEV GRID-BASED DFT OPTIONS 406 ------------------------------ 407 DFTTYP=B3LYP 408 NRAD = 96 NLEB = 302 409 NRAD0 = 96 NLEB0 = 302 410 SWOFF = 5.00E-03 (PURE SCF -> DFT) 411 SWITCH= 3.00E-04 (COARSE -> TIGHT GRID) 412 THRESH= 0.00E+00 GTHRE= 1.00E+00 413 414 GRIMME'S EMPIRICAL DISPERSION CORRECTION= F 415 416 $CONTRL OPTIONS 417 --------------- 418 SCFTYP=RHF RUNTYP=HESSIAN EXETYP=RUN 419 MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE 420 DFTTYP=B3LYP TDDFT =NONE 421 MULT = 1 ICHARG= 0 NZVAR = 0 COORD =PRINAXIS 422 PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F 423 ISPHER= -1 NOSYM = 1 MAXIT = 30 UNITS =ANGS 424 PLTORB= F MOLPLT= F AIMPAC= T FRIEND= 425 NPRINT= 3 IREST = 0 GEOM =INPUT 426 NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 427 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 428 429 $SYSTEM OPTIONS 430 --------------- 431 REPLICATED MEMORY= 250000000 WORDS (ON EVERY NODE). 432 DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, 433 MEMDDI DISTRIBUTED OVER 4 PROCESSORS IS 0 WORDS/PROCESSOR. 434 TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 250000000 WORDS. 435 TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. 436 PARALL= T BALTYP= DLB KDIAG= 0 COREFL= F 437 MXSEQ2= 300 MXSEQ3= 150 mem10= 0 438 439 ---------------- 440 PROPERTIES INPUT 441 ---------------- 442 443 MOMENTS FIELD POTENTIAL DENSITY 444 IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 445 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI 446 OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH 447 IEMINT= 0 IEFINT= 0 IEDINT= 0 448 MORB = 0 449 EXTRAPOLATION IN EFFECT 450 DIIS IN EFFECT 451 ORBITAL PRINTING OPTION: NPREO= 1 60 2 1 452 453 ------------------------------- 454 INTEGRAL TRANSFORMATION OPTIONS 455 ------------------------------- 456 NWORD = 0 457 CUTOFF = 1.0E-09 MPTRAN = 0 458 DIRTRF = T AOINTS =DUP 459 460 ---------------------- 461 INTEGRAL INPUT OPTIONS 462 ---------------------- 463 NOPK = 1 NORDER= 0 SCHWRZ= T 464 465 ------------------------------------------ 466 THE POINT GROUP IS C1 , NAXIS= 1, ORDER= 1 467 ------------------------------------------ 468 469 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE 470 A = 60 471 472 ..... DONE SETTING UP THE RUN ..... 473 CPU 0: STEP CPU TIME= 0.20 TOTAL CPU TIME= 0.2 ( 0.0 MIN) 474 TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 200.00% 475 476 --------------------------------- 477 HESSIAN MATRIX CONTROL PARAMETERS 478 --------------------------------- 479 METHOD=ANALYTIC NVIB = 2 VIBSIZ= 0.01000 480 RDHESS= F PURIFY= F PRTIFC= F 481 VIBANL= T DECOMP= F PROJCT= F 482 SCLFAC= 1.00000 PRTSCN= F NPRT = 0 483 PULCOR= F NPUN = 0 REDOVB= T 484 HSSTYP=GENERAL 485 THERMOCHEMISTRY WILL BE PRINTED FOR 1 TEMPERATURES: 486 298.15000 487 Old integral subroutine is used 488 489 ------------------------------ 490 CPHF RESPONSE SOLUTION OPTIONS 491 ------------------------------ 492 POLAR = F NWORD = 0 493 CPHF =AO 494 495 ******************** 496 1 ELECTRON INTEGRALS 497 ******************** 498 OVERLAP MATRIX 499 500 1 2 3 4 5 501 502 1 C 1 S 1.000000 503 2 C 1 S 0.248362 1.000000 504 3 C 1 X 0.000000 0.000000 1.000000 505 4 C 1 Y 0.000000 -0.000000 0.000000 1.000000 506 5 C 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50 C 15 Y 0.000000 -0.000000 -0.000000 0.000000 0.001427 1730 51 C 15 Z 0.000000 0.000000 0.000000 -0.000000 0.000000 1731 52 C 16 S -0.008342 -0.007586 -0.006820 0.000000 -0.000000 1732 53 C 16 S 0.056966 0.125907 0.113192 0.000000 -0.000000 1733 54 C 16 X -0.125907 -0.148864 -0.214836 0.000000 0.000000 1734 55 C 16 Y -0.113192 -0.214836 -0.103036 0.000000 -0.000000 1735 56 C 16 Z 0.000000 0.000000 0.000000 0.090104 0.000000 1736 57 H 17 S -0.000000 0.000001 0.000000 0.000000 -0.005772 1737 58 H 18 S -0.014881 -0.000005 -0.000013 0.000000 -0.000000 1738 59 H 19 S -0.000000 0.000000 -0.000000 0.000000 -0.010967 1739 60 H 20 S -0.014820 0.000468 0.000133 0.000000 -0.000000 1740 1741 46 47 48 49 50 1742 1743 46 H 14 S 0.760032 1744 47 C 15 S -0.000000 15.891122 1745 48 C 15 S -0.000000 -0.085890 0.472250 1746 49 C 15 X -0.000000 0.000000 -0.000000 1.477728 1747 50 C 15 Y 0.000000 -0.000000 -0.000000 0.000000 1.477728 1748 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 1749 52 C 16 S -0.002446 0.000000 -0.000000 -0.000000 -0.000000 1750 53 C 16 S -0.014668 -0.000000 -0.000000 -0.000000 -0.000000 1751 54 C 16 X -0.000542 0.000000 0.000000 0.000000 0.000000 1752 55 C 16 Y -0.001427 0.000000 0.000000 0.000000 -0.000000 1753 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 1754 57 H 17 S -0.000000 -0.010728 0.104922 0.042372 -0.253999 1755 58 H 18 S -0.005772 -0.000000 -0.000000 -0.000000 -0.000000 1756 59 H 19 S -0.000000 -0.010750 0.104698 -0.246178 0.074087 1757 60 H 20 S -0.010967 -0.000000 -0.000000 -0.000000 -0.000000 1758 1759 51 52 53 54 55 1760 1761 51 C 15 Z 1.477728 1762 52 C 16 S 0.000000 15.891122 1763 53 C 16 S 0.000000 -0.085890 0.472250 1764 54 C 16 X 0.000000 -0.000000 0.000000 1.477728 1765 55 C 16 Y 0.000000 -0.000000 -0.000000 -0.000000 1.477728 1766 56 C 16 Z -0.000000 0.000000 0.000000 0.000000 0.000000 1767 57 H 17 S 0.000000 -0.000000 -0.000000 0.000000 0.000000 1768 58 H 18 S 0.000000 -0.010728 0.104922 -0.042372 0.253999 1769 59 H 19 S 0.000000 -0.000000 -0.000000 0.000000 0.000000 1770 60 H 20 S 0.000000 -0.010750 0.104698 0.246178 -0.074087 1771 1772 56 57 58 59 60 1773 1774 56 C 16 Z 1.477728 1775 57 H 17 S 0.000000 0.760032 1776 58 H 18 S 0.000000 -0.000000 0.760032 1777 59 H 19 S 0.000000 -0.007762 -0.000000 0.760032 1778 60 H 20 S 0.000000 -0.000000 -0.007762 -0.000000 0.760032 1779 ...... END OF ONE-ELECTRON INTEGRALS ...... 1780 CPU 0: STEP CPU TIME= 0.03 TOTAL CPU TIME= 0.2 ( 0.0 MIN) 1781 TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 191.67% 1782 1783 ------------- 1784 GUESS OPTIONS 1785 ------------- 1786 GUESS =HUCKEL NORB = 0 NORDER= 0 1787 MIX = F PRTMO = F PUNMO = F 1788 TOLZ = 1.0E-08 TOLE = 1.0E-05 1789 SYMDEN= F PURIFY= F 1790 1791 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. 1792 HUCKEL GUESS REQUIRES 53820 WORDS. 1793 1794 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 1795 35 ORBITALS ARE OCCUPIED ( 10 CORE ORBITALS). 1796 11=A 12=A 13=A 14=A 15=A 16=A 17=A 1797 18=A 19=A 20=A 21=A 22=A 23=A 24=A 1798 25=A 26=A 27=A 28=A 29=A 30=A 31=A 1799 32=A 33=A 34=A 35=A 36=A 37=A 38=A 1800 39=A 40=A 41=A 42=A 43=A 44=A 45=A 1801 ...... END OF INITIAL ORBITAL SELECTION ...... 1802 CPU 0: STEP CPU TIME= 0.09 TOTAL CPU TIME= 0.3 ( 0.0 MIN) 1803 TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 200.00% 1804 1805 ---------------------- 1806 AO INTEGRAL TECHNOLOGY 1807 ---------------------- 1808 S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY 1809 KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). 1810 S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY 1811 KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). 1812 S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, 1813 ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED 1814 SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). 1815 S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY 1816 MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). 1817 1818 -------------------- 1819 2 ELECTRON INTEGRALS 1820 -------------------- 1821 1822 DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. 1823 DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. 1824 ...... END OF TWO-ELECTRON INTEGRALS ..... 1825 CPU 0: STEP CPU TIME= 0.11 TOTAL CPU TIME= 0.4 ( 0.0 MIN) 1826 TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 204.76% 1827 1828 -------------------------- 1829 R-B3LYP SCF CALCULATION 1830 -------------------------- 1831 1832 NUCLEAR ENERGY = 445.9370123699 1833 MAXIT = 30 NPUNCH= 2 1834 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F 1835 DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 1836 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) 1837 HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) 1838 MEMORY REQUIRED FOR RHF ITERS= 723948 WORDS. 1839 1840 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 1841 SCHWARZ INEQUALITY OVERHEAD: 1783 INTEGRALS, T= 0.01 1842 1843 EXCHANGE FUNCTIONAL =B88&HFX 1844 CORRELATION FUNCTIONAL=LYP88&VWN5 1845 DFT THRESHOLD =.172E-08 1846 FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS: 1847 SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1688554040 OF TYPE -S- 1848 ON ATOM NUMBER 7 HAS RADIAL NORMALIZATION= 1.000000 1849 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 71.6168373490 OF TYPE -S- 1850 ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 1851 DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED. 1852 1853 NONZERO BLOCKS 1854 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED 1855 1 0 0 -379.4387732982 -379.4387732982 0.191911914 0.665502973 741622 42064 1856 * * * INITIATING DIIS PROCEDURE * * * 1857 2 1 0 -379.7614509540 -0.3226776558 0.050332248 0.036502077 735149 45500 1858 3 2 0 -379.7682857294 -0.0068347754 0.016935170 0.010715896 717097 50390 1859 4 3 0 -379.7688447712 -0.0005590418 0.006148565 0.005596005 700937 53417 1860 5 4 0 -379.7689589040 -0.0001141329 0.001361835 0.001078739 678012 56953 1861 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. 1862 * * * INITIATING DIIS PROCEDURE * * * 1863 6 5 0 -382.0426225610 -2.2736636569 0.045498984 0.095964803 741814 41968 1864 7 6 0 -382.0502908487 -0.0076682877 0.014763397 0.006174725 722126 49168 1865 8 7 0 -382.0505360023 -0.0002451536 0.006356160 0.003086090 697799 53510 1866 9 8 0 -382.0506241371 -0.0000881348 0.003259018 0.001876607 673879 57049 1867 10 9 0 -382.0506350865 -0.0000109494 0.000452852 0.000329393 637132 62685 1868 11 10 0 -382.0506352692 -0.0000001827 0.000176940 0.000111329 613933 66136 1869 12 11 0 -382.0506353311 -0.0000000619 0.000010037 0.000006717 579231 69728 1870 13 12 0 -382.0506353313 -0.0000000002 0.000003979 0.000002850 501286 76808 1871 1872 ----------------- 1873 DENSITY CONVERGED 1874 ----------------- 1875 TIME TO FORM FOCK OPERATORS= 11.1 SECONDS ( 0.9 SEC/ITER) 1876 FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 1.2 1877 TIME TO SOLVE SCF EQUATIONS= 0.4 SECONDS ( 0.0 SEC/ITER) 1878 1879 FINAL R-B3LYP ENERGY IS -382.0506353313 AFTER 13 ITERATIONS 1880 DFT EXCHANGE + CORRELATION ENERGY = -46.5262594788 1881 TOTAL ELECTRON NUMBER = 69.9994041555 1882 1883 ------------ 1884 EIGENVECTORS 1885 ------------ 1886 1887 1 2 3 4 5 1888 -10.0162 -10.0162 -10.0039 -10.0039 -10.0029 1889 A A A A A 1890 1 C 1 S 0.705598 0.692935 -0.024709 0.030259 0.003972 1891 2 C 1 S 0.031850 0.031073 0.003689 -0.004432 -0.001011 1892 3 C 1 X -0.000914 -0.000624 0.003745 -0.004513 -0.000461 1893 4 C 1 Y 0.000019 -0.000033 -0.000603 0.000715 -0.005287 1894 5 C 1 Z 0.000000 -0.000000 0.000000 0.000000 0.000000 1895 6 C 2 S -0.692938 0.705594 0.030053 0.024964 0.002386 1896 7 C 2 S -0.031283 0.031644 -0.004470 -0.003642 -0.000561 1897 8 C 2 X -0.000902 0.000640 0.004541 0.003712 0.000631 1898 9 C 2 Y 0.000020 0.000032 -0.000729 -0.000586 0.005221 1899 10 C 2 Z 0.000000 -0.000000 0.000000 0.000000 0.000000 1900 11 C 3 S -0.019091 -0.019216 0.010258 -0.015766 -0.427282 1901 12 C 3 S -0.007808 -0.006860 0.000609 -0.000746 -0.023767 1902 13 C 3 X -0.002655 -0.002973 -0.000025 -0.000060 0.003558 1903 14 C 3 Y -0.003564 -0.003290 0.000114 -0.000201 -0.000989 1904 15 C 3 Z 0.000000 -0.000000 0.000000 0.000000 0.000000 1905 16 C 4 S 0.018741 -0.019560 -0.013091 -0.013509 -0.450907 1906 17 C 4 S 0.007683 -0.007000 -0.000741 -0.000615 -0.025103 1907 18 C 4 X -0.002600 0.003020 -0.000013 0.000064 -0.003770 1908 19 C 4 Y -0.003503 0.003354 0.000150 0.000176 0.001053 1909 20 C 4 Z 0.000000 -0.000000 0.000000 0.000000 0.000000 1910 21 C 5 S 0.019051 -0.019732 -0.010609 -0.010036 0.529554 1911 22 C 5 S 0.007647 -0.006942 -0.000586 -0.000367 0.027313 1912 23 C 5 X -0.001308 0.001765 -0.000095 0.000015 0.003144 1913 24 C 5 Y 0.004132 -0.004107 -0.000149 -0.000198 -0.000076 1914 25 C 5 Z 0.000000 -0.000000 0.000000 0.000000 0.000000 1915 26 C 6 S -0.019404 -0.019382 0.008490 -0.011884 0.560041 1916 27 C 6 S -0.007772 -0.006802 0.000505 -0.000472 0.028888 1917 28 C 6 X -0.001339 -0.001741 -0.000096 0.000004 -0.003329 1918 29 C 6 Y 0.004205 0.004031 -0.000108 0.000223 0.000071 1919 30 C 6 Z 0.000000 -0.000000 0.000000 0.000000 0.000000 1920 31 H 7 S 0.000338 0.000220 -0.000091 0.000118 0.003950 1921 32 H 8 S -0.000334 0.000226 0.000112 0.000098 0.004172 1922 33 H 9 S -0.000332 0.000226 -0.000050 -0.000053 -0.004902 1923 34 H 10 S 0.000336 0.000220 0.000039 -0.000062 -0.005185 1924 35 C 11 S 0.026804 -0.027662 0.763895 0.629064 -0.001167 1925 36 C 11 S 0.006648 -0.006839 0.033605 0.027660 -0.000062 1926 37 C 11 X 0.003937 -0.004048 -0.001186 -0.000986 -0.000032 1927 38 C 11 Y -0.000897 0.000922 -0.000820 -0.000674 -0.000107 1928 39 C 11 Z 0.000000 -0.000000 0.000000 0.000000 0.000000 1929 40 C 12 S -0.027298 -0.027170 -0.629156 0.763819 -0.000408 1930 41 C 12 S -0.006771 -0.006718 -0.027680 0.033589 -0.000021 1931 42 C 12 X 0.004010 0.003976 -0.000975 0.001195 0.000035 1932 43 C 12 Y -0.000914 -0.000905 -0.000676 0.000818 0.000110 1933 44 C 12 Z 0.000000 -0.000000 0.000000 0.000000 0.000000 1934 45 H 13 S -0.000320 0.000337 -0.007007 -0.005769 0.000001 1935 46 H 14 S 0.000326 0.000331 0.005771 -0.007005 -0.000009 1936 47 C 15 S -0.000177 0.000194 -0.008864 -0.007295 -0.000262 1937 48 C 15 S -0.000467 0.000478 -0.008317 -0.006848 -0.000043 1938 49 C 15 X -0.000279 0.000291 -0.003758 -0.003093 -0.000005 1939 50 C 15 Y 0.000007 -0.000006 -0.003325 -0.002739 0.000035 1940 51 C 15 Z 0.000000 -0.000000 0.000000 0.000000 0.000000 1941 52 C 16 S 0.000181 0.000191 0.007302 -0.008859 -0.000313 1942 53 C 16 S 0.000475 0.000470 0.006850 -0.008316 -0.000058 1943 54 C 16 X -0.000284 -0.000286 -0.003095 0.003756 0.000013 1944 55 C 16 Y 0.000007 0.000006 -0.002739 0.003325 -0.000034 1945 56 C 16 Z 0.000000 -0.000000 0.000000 0.000000 0.000000 1946 57 H 17 S 0.000148 -0.000142 0.000204 0.000168 0.000151 1947 58 H 18 S -0.000150 -0.000140 -0.000168 0.000204 0.000160 1948 59 H 19 S 0.000028 -0.000028 0.000237 0.000195 -0.000004 1949 60 H 20 S -0.000029 -0.000027 -0.000195 0.000237 -0.000005 1950 1951 6 7 8 9 10 1952 -10.0029 -10.0022 -10.0021 -9.9882 -9.9882 1953 A A A A A 1954 1 C 1 S -0.028653 -0.003558 0.029518 -0.000079 0.000237 1955 2 C 1 S 0.008133 0.001066 -0.007497 -0.000073 0.000212 1956 3 C 1 X -0.003098 -0.001265 0.003078 -0.000023 0.000065 1957 4 C 1 Y 0.001066 -0.005009 0.000042 -0.000010 0.000032 1958 5 C 1 Z -0.000000 0.000000 0.000000 0.000000 0.000000 1959 6 C 2 S 0.028835 0.003592 0.029512 0.000236 0.000081 1960 7 C 2 S -0.008177 -0.001075 -0.007494 0.000213 0.000071 1961 8 C 2 X -0.003068 -0.001268 -0.003076 -0.000066 -0.000021 1962 9 C 2 Y 0.001356 -0.005008 -0.000037 -0.000031 -0.000012 1963 10 C 2 Z -0.000000 0.000000 0.000000 0.000000 0.000000 1964 11 C 3 S -0.438378 -0.554947 0.545451 0.000003 0.000631 1965 12 C 3 S -0.024813 -0.020492 0.019842 -0.000025 -0.000056 1966 13 C 3 X 0.003943 -0.002236 0.002347 0.000060 -0.000060 1967 14 C 3 Y -0.001175 -0.000233 -0.000134 -0.000002 -0.000018 1968 15 C 3 Z -0.000000 0.000000 0.000000 0.000000 0.000000 1969 16 C 4 S 0.414230 0.555464 0.544780 0.000499 0.000386 1970 17 C 4 S 0.023468 0.020510 0.019816 -0.000029 -0.000054 1971 18 C 4 X 0.003741 -0.002239 -0.002345 0.000084 -0.000011 1972 19 C 4 Y -0.001119 -0.000232 0.000135 0.000013 0.000012 1973 20 C 4 Z -0.000000 0.000000 0.000000 0.000000 0.000000 1974 21 C 5 S 0.569080 -0.427483 0.439689 0.001080 0.000411 1975 22 C 5 S 0.029369 -0.013641 0.014219 -0.000030 -0.000026 1976 23 C 5 X 0.003439 0.002996 -0.003013 0.000134 0.000033 1977 24 C 5 Y 0.000088 -0.000948 0.000671 -0.000007 0.000000 1978 25 C 5 Z -0.000000 0.000000 0.000000 0.000000 0.000000 1979 26 C 6 S -0.538959 0.428068 0.439298 -0.000330 0.001108 1980 27 C 6 S -0.027817 0.013662 0.014208 -0.000002 -0.000040 1981 28 C 6 X 0.003261 0.002999 0.003009 0.000055 -0.000127 1982 29 C 6 Y 0.000092 -0.000949 -0.000670 -0.000005 0.000006 1983 30 C 6 Z -0.000000 0.000000 0.000000 0.000000 0.000000 1984 31 H 7 S 0.004106 0.004891 -0.004973 0.000003 -0.000020 1985 32 H 8 S -0.003882 -0.004896 -0.004967 -0.000018 -0.000010 1986 33 H 9 S -0.005278 0.003723 -0.004017 0.000139 0.000047 1987 34 H 10 S 0.004999 -0.003728 -0.004013 -0.000047 0.000139 1988 35 C 11 S 0.013695 0.003335 0.017297 0.012076 0.004091 1989 36 C 11 S 0.000728 0.000173 0.000752 -0.009234 -0.003125 1990 37 C 11 X -0.000054 -0.000025 -0.000187 0.004525 0.001531 1991 38 C 11 Y -0.000058 0.000008 -0.000024 0.004131 0.001398 1992 39 C 11 Z -0.000000 0.000000 0.000000 0.000000 0.000000 1993 40 C 12 S -0.013735 -0.003315 0.017302 -0.004085 0.012078 1994 41 C 12 S -0.000730 -0.000172 0.000752 0.003126 -0.009234 1995 42 C 12 X -0.000052 -0.000024 0.000187 0.001532 -0.004525 1996 43 C 12 Y -0.000052 0.000008 0.000024 0.001398 -0.004131 1997 44 C 12 Z -0.000000 0.000000 0.000000 0.000000 0.000000 1998 45 H 13 S -0.000181 -0.000053 -0.000251 0.000058 0.000019 1999 46 H 14 S 0.000180 0.000053 -0.000252 -0.000020 0.000058 2000 47 C 15 S -0.000942 0.000214 -0.001150 0.938330 0.317605 2001 48 C 15 S -0.000279 -0.000027 -0.000326 0.041346 0.013995 2002 49 C 15 X -0.000142 -0.000010 -0.000184 0.001253 0.000424 2003 50 C 15 Y -0.000026 -0.000052 -0.000053 0.001191 0.000403 2004 51 C 15 Z -0.000000 0.000000 0.000000 0.000000 0.000000 2005 52 C 16 S 0.000926 -0.000215 -0.001150 -0.317605 0.938330 2006 53 C 16 S 0.000277 0.000026 -0.000326 -0.013995 0.041346 2007 54 C 16 X -0.000141 -0.000010 0.000184 0.000424 -0.001253 2008 55 C 16 Y -0.000028 -0.000052 0.000053 0.000403 -0.001191 2009 56 C 16 Z -0.000000 0.000000 0.000000 0.000000 0.000000 2010 57 H 17 S 0.000159 -0.000092 0.000098 -0.008520 -0.002884 2011 58 H 18 S -0.000150 0.000092 0.000098 0.002884 -0.008520 2012 59 H 19 S -0.000008 0.000010 -0.000011 -0.008533 -0.002888 2013 60 H 20 S 0.000008 -0.000010 -0.000011 0.002888 -0.008533 2014 2015 11 12 13 14 15 2016 -0.8058 -0.7503 -0.7142 -0.6963 -0.6637 2017 A A A A A 2018 1 C 1 S -0.107861 0.103546 -0.004511 -0.012612 0.099653 2019 2 C 1 S 0.274701 -0.273768 0.014786 0.034105 -0.274064 2020 3 C 1 X -0.040705 -0.032982 0.096150 -0.023002 0.056213 2021 4 C 1 Y 0.005489 0.004475 -0.010370 -0.124975 -0.017821 2022 5 C 1 Z 0.000000 0.000000 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END OF RHF CALCULATION ...... 2655 CPU 0: STEP CPU TIME= 12.32 TOTAL CPU TIME= 12.8 ( 0.2 MIN) 2656 TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 115.38% 2657 2658 --------------------------------------------------------------------- 2659 PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX 2660 --------------------------------------------------------------------- 2661 2662 ----------------- 2663 ENERGY COMPONENTS 2664 ----------------- 2665 2666 WAVEFUNCTION NORMALIZATION = 1.0000000000 2667 2668 ONE ELECTRON ENERGY = -1400.6401992816 2669 TWO ELECTRON ENERGY = 572.6525515804 2670 NUCLEAR REPULSION ENERGY = 445.9370123699 2671 ------------------ 2672 TOTAL ENERGY = -382.0506353313 2673 2674 ELECTRON-ELECTRON POTENTIAL ENERGY = 572.6525515804 2675 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1776.4834881052 2676 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 445.9370123699 2677 ------------------ 2678 TOTAL POTENTIAL ENERGY = -757.8939241549 2679 TOTAL KINETIC ENERGY = 375.8432888236 2680 VIRIAL RATIO (V/T) = 2.0165157838 2681 MEMORY ASSIGNEMENT 2682 I10, I20, I21, I30, I31, I40, I41, I60 = 2683**************************************************************** 2684 LAST = ******** 2685 2686 --------------------------------------- 2687 MULLIKEN AND LOWDIN POPULATION ANALYSES 2688 --------------------------------------- 2689 MEMORY ASSIGNMENT 2690 I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = 2691******************************************************************************** 2692 LAST = ******** 2693 2694 ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 2695 2696 1 2 3 4 5 2697 2698 2.000000 2.000000 2.000000 2.000000 2.000000 2699 2700 1 1.017113 0.980832 0.000734 0.001119 -0.000568 2701 2 0.980944 1.017001 0.001089 0.000764 -0.000568 2702 3 -0.000016 0.000027 0.000213 0.000505 0.372980 2703 4 -0.000016 0.000027 0.000347 0.000371 0.415373 2704 5 0.000013 0.000049 0.000228 0.000204 0.573025 2705 6 0.000014 0.000047 0.000146 0.000286 0.640913 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3198 50 C 15 Y 0.000000 0.000002 -0.000574 0.000000 -0.003773 3199 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 3200 52 C 16 S -0.000000 0.000000 -0.000000 0.000004 0.000000 3201 53 C 16 S 0.000009 -0.000000 0.000000 -0.000411 -0.000000 3202 54 C 16 X 0.000018 -0.000000 0.000000 0.000336 0.000000 3203 55 C 16 Y 0.000002 0.000000 0.000000 -0.000574 -0.000000 3204 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 3205 57 H 17 S 0.000002 0.000001 0.000588 0.000000 0.000137 3206 58 H 18 S 0.000001 0.000002 0.000000 0.000588 0.000000 3207 59 H 19 S -0.000000 -0.000002 -0.000017 -0.000000 0.000167 3208 60 H 20 S -0.000002 -0.000000 -0.000000 -0.000017 -0.000000 3209 3210 36 37 38 39 40 3211 3212 36 C 11 S 0.832137 3213 37 C 11 X 0.000000 0.590867 3214 38 C 11 Y 0.000000 0.000000 0.624183 3215 39 C 11 Z 0.000000 0.000000 0.000000 0.786485 3216 40 C 12 S -0.000000 -0.000000 -0.000000 0.000000 2.067144 3217 41 C 12 S 0.000000 0.000000 0.000000 0.000000 -0.051121 3218 42 C 12 X 0.000000 0.000000 -0.000000 0.000000 0.000000 3219 43 C 12 Y 0.000000 -0.000000 0.000000 0.000000 -0.000000 3220 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 3221 45 H 13 S 0.134816 0.013413 0.244624 0.000000 0.000000 3222 46 H 14 S -0.000000 -0.000000 0.000000 0.000000 -0.006757 3223 47 C 15 S -0.003173 -0.004625 -0.004126 0.000000 0.000000 3224 48 C 15 S 0.036213 0.060462 0.059142 0.000000 -0.000000 3225 49 C 15 X 0.069758 0.016980 0.068759 0.000000 0.000000 3226 50 C 15 Y 0.050969 0.065429 0.003161 0.000000 -0.000000 3227 51 C 15 Z 0.000000 0.000000 0.000000 0.179006 0.000000 3228 52 C 16 S -0.000000 -0.000000 0.000000 0.000000 0.000000 3229 53 C 16 S 0.000000 0.000000 -0.000000 0.000000 -0.003175 3230 54 C 16 X -0.000000 -0.000000 -0.000000 0.000000 -0.004966 3231 55 C 16 Y 0.000000 0.000000 -0.000000 0.000000 -0.003773 3232 56 C 16 Z 0.000000 0.000000 0.000000 -0.000000 0.000000 3233 57 H 17 S -0.007780 -0.001874 -0.014433 0.000000 0.000000 3234 58 H 18 S -0.000000 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0.003161 0.000000 0.000000 3255 56 C 16 Z 0.000000 0.000000 0.000000 0.179006 0.000000 3256 57 H 17 S -0.000000 0.000000 -0.000000 0.000000 0.002055 3257 58 H 18 S -0.007780 -0.001874 -0.014433 0.000000 -0.000000 3258 59 H 19 S 0.000000 -0.000000 -0.000000 0.000000 -0.005100 3259 60 H 20 S -0.009723 -0.013614 -0.000816 0.000000 -0.000000 3260 3261 46 47 48 49 50 3262 3263 46 H 14 S 0.595914 3264 47 C 15 S -0.000000 2.067113 3265 48 C 15 S 0.000000 -0.050594 0.819310 3266 49 C 15 X 0.000000 -0.000000 -0.000000 0.614679 3267 50 C 15 Y 0.000000 0.000000 -0.000000 0.000000 0.620186 3268 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 3269 52 C 16 S 0.000182 -0.000000 0.000000 0.000000 -0.000000 3270 53 C 16 S -0.011026 0.000000 -0.000000 -0.000000 0.000000 3271 54 C 16 X -0.001778 0.000000 -0.000000 -0.000000 0.000000 3272 55 C 16 Y -0.015181 -0.000000 0.000000 0.000000 -0.000000 3273 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 3274 57 H 17 S -0.000000 -0.006918 0.136250 0.008075 0.248509 3275 58 H 18 S 0.002055 0.000000 -0.000000 0.000000 0.000000 3276 59 H 19 S -0.000000 -0.006981 0.139818 0.231973 0.023436 3277 60 H 20 S -0.005100 -0.000000 0.000000 0.000000 -0.000000 3278 3279 51 52 53 54 55 3280 3281 51 C 15 Z 0.829778 3282 52 C 16 S 0.000000 2.067113 3283 53 C 16 S 0.000000 -0.050594 0.819310 3284 54 C 16 X 0.000000 -0.000000 -0.000000 0.614679 3285 55 C 16 Y 0.000000 -0.000000 0.000000 -0.000000 0.620186 3286 56 C 16 Z -0.000000 0.000000 0.000000 0.000000 0.000000 3287 57 H 17 S 0.000000 0.000000 -0.000000 0.000000 0.000000 3288 58 H 18 S 0.000000 -0.006918 0.136250 0.008075 0.248509 3289 59 H 19 S 0.000000 -0.000000 0.000000 0.000000 -0.000000 3290 60 H 20 S 0.000000 -0.006981 0.139818 0.231973 0.023436 3291 3292 56 57 58 59 60 3293 3294 56 C 16 Z 0.829778 3295 57 H 17 S 0.000000 0.587244 3296 58 H 18 S 0.000000 -0.000000 0.587245 3297 59 H 19 S 0.000000 -0.023666 0.000000 0.584064 3298 60 H 20 S 0.000000 0.000000 -0.023666 -0.000000 0.584064 3299 3300 ----- POPULATIONS IN EACH AO ----- 3301 MULLIKEN LOWDIN 3302 1 C 1 S 1.99065 1.98480 3303 2 C 1 S 1.14616 1.04751 3304 3 C 1 X 0.92951 0.97549 3305 4 C 1 Y 0.94464 0.99596 3306 5 C 1 Z 0.99338 0.99247 3307 6 C 2 S 1.99065 1.98480 3308 7 C 2 S 1.14616 1.04751 3309 8 C 2 X 0.92951 0.97549 3310 9 C 2 Y 0.94464 0.99596 3311 10 C 2 Z 0.99338 0.99247 3312 11 C 3 S 1.99080 1.98530 3313 12 C 3 S 1.16016 1.04650 3314 13 C 3 X 0.95074 1.00346 3315 14 C 3 Y 0.97351 1.00689 3316 15 C 3 Z 1.00137 1.00168 3317 16 C 4 S 1.99080 1.98530 3318 17 C 4 S 1.16016 1.04650 3319 18 C 4 X 0.95074 1.00346 3320 19 C 4 Y 0.97351 1.00689 3321 20 C 4 Z 1.00137 1.00168 3322 21 C 5 S 1.99077 1.98525 3323 22 C 5 S 1.15797 1.04421 3324 23 C 5 X 0.96190 1.00752 3325 24 C 5 Y 0.96537 1.00576 3326 25 C 5 Z 1.00095 1.00136 3327 26 C 6 S 1.99077 1.98525 3328 27 C 6 S 1.15797 1.04421 3329 28 C 6 X 0.96190 1.00752 3330 29 C 6 Y 0.96537 1.00576 3331 30 C 6 Z 1.00095 1.00136 3332 31 H 7 S 0.92217 0.95790 3333 32 H 8 S 0.92217 0.95790 3334 33 H 9 S 0.92084 0.95636 3335 34 H 10 S 0.92084 0.95636 3336 35 C 11 S 1.99088 1.98539 3337 36 C 11 S 1.16299 1.04816 3338 37 C 11 X 0.93566 0.98650 3339 38 C 11 Y 0.98876 1.02154 3340 39 C 11 Z 0.99792 0.99730 3341 40 C 12 S 1.99088 1.98539 3342 41 C 12 S 1.16299 1.04816 3343 42 C 12 X 0.93566 0.98650 3344 43 C 12 Y 0.98876 1.02154 3345 44 C 12 Z 0.99792 0.99730 3346 45 H 13 S 0.92346 0.95907 3347 46 H 14 S 0.92346 0.95907 3348 47 C 15 S 1.99097 1.98568 3349 48 C 15 S 1.17796 1.04745 3350 49 C 15 X 0.98787 1.02542 3351 50 C 15 Y 0.99136 1.02578 3352 51 C 15 Z 1.00637 1.00718 3353 52 C 16 S 1.99097 1.98568 3354 53 C 16 S 1.17796 1.04745 3355 54 C 16 X 0.98787 1.02542 3356 55 C 16 Y 0.99136 1.02578 3357 56 C 16 Z 1.00637 1.00718 3358 57 H 17 S 0.92403 0.95707 3359 58 H 18 S 0.92403 0.95707 3360 59 H 19 S 0.92086 0.95507 3361 60 H 20 S 0.92086 0.95507 3362 3363 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- 3364 (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 3365 3366 1 2 3 4 5 3367 3368 1 4.7787425 3369 2 -0.0098864 4.7787459 3370 3 0.4889647 -0.0270725 4.8143394 3371 4 -0.0270723 0.4889646 -0.0108679 4.8143385 3372 5 -0.0271786 0.4881441 0.5088190 -0.0304961 4.8108150 3373 6 0.4881441 -0.0271785 -0.0304959 0.5088189 -0.0105272 3374 7 -0.0251579 0.0013313 0.3879204 0.0000372 -0.0251751 3375 8 0.0013313 -0.0251579 0.0000372 0.3879204 0.0013319 3376 9 0.0013298 -0.0247940 -0.0250499 0.0013459 0.3879991 3377 10 -0.0247940 0.0013298 0.0013459 -0.0250498 0.0000328 3378 11 0.0000161 0.4118145 0.0007473 -0.0288367 -0.0241071 3379 12 0.4118146 0.0000161 -0.0288368 0.0007473 0.0008236 3380 13 -0.0000007 -0.0258867 -0.0000168 -0.0039338 0.0010790 3381 14 -0.0258866 -0.0000007 -0.0039338 -0.0000168 0.0000218 3382 15 0.0000001 -0.0237839 0.0000151 0.0006811 -0.0040280 3383 16 -0.0237839 0.0000001 0.0006811 0.0000151 -0.0000068 3384 17 -0.0000003 -0.0035549 -0.0000120 0.0000126 -0.0006070 3385 18 -0.0035549 -0.0000003 0.0000126 -0.0000120 -0.0000004 3386 19 0.0000000 0.0013152 0.0000001 -0.0000156 0.0000186 3387 20 0.0013152 0.0000000 -0.0000156 0.0000001 0.0000001 3388 3389 6 7 8 9 10 3390 3391 6 4.8108157 3392 7 0.0013319 0.5885282 3393 8 -0.0251751 0.0000019 0.5885281 3394 9 0.0000328 -0.0037656 -0.0000339 0.5869432 3395 10 0.3879991 -0.0000339 -0.0037656 0.0000019 0.5869432 3396 11 0.0008236 -0.0000142 -0.0038827 -0.0031001 -0.0000152 3397 12 -0.0241071 -0.0038827 -0.0000142 -0.0000152 -0.0031001 3398 13 0.0000218 0.0000004 0.0010188 0.0000194 -0.0000016 3399 14 0.0010790 0.0010188 0.0000004 -0.0000016 0.0000194 3400 15 -0.0000068 0.0000001 0.0000293 -0.0006459 0.0000001 3401 16 -0.0040280 0.0000293 0.0000001 0.0000001 -0.0006459 3402 17 -0.0000004 0.0000023 0.0000008 0.0005878 0.0000000 3403 18 -0.0006070 0.0000008 0.0000023 0.0000000 0.0005878 3404 19 0.0000001 -0.0000000 -0.0000022 -0.0000172 -0.0000000 3405 20 0.0000186 -0.0000022 -0.0000000 -0.0000000 -0.0000172 3406 3407 11 12 13 14 15 3408 3409 11 4.7985735 3410 12 0.0000001 4.7985741 3411 13 0.3860963 -0.0000000 0.5959141 3412 14 -0.0000000 0.3860962 0.0000000 0.5959142 3413 15 0.5860393 -0.0000000 -0.0278031 0.0000000 4.8498771 3414 16 -0.0000000 0.5860393 0.0000000 -0.0278031 -0.0000000 3415 17 -0.0239502 0.0000000 0.0020553 -0.0000000 0.3859175 3416 18 0.0000000 -0.0239502 -0.0000000 0.0020553 0.0000000 3417 19 -0.0239861 -0.0000000 -0.0051003 -0.0000000 0.3882466 3418 20 -0.0000000 -0.0239861 -0.0000000 -0.0051003 0.0000000 3419 3420 16 17 18 19 20 3421 3422 16 4.8498772 3423 17 0.0000000 0.5872445 3424 18 0.3859175 -0.0000000 0.5872446 3425 19 0.0000000 -0.0236656 0.0000000 0.5840637 3426 20 0.3882466 0.0000000 -0.0236656 -0.0000000 0.5840638 3427 3428 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS 3429 ATOM MULL.POP. LOW.POP. 3430 3431 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS 3432 ATOM MULL.POP. CHARGE LOW.POP. CHARGE 3433 1 C 6.004343 5.996224 3434 1 C 6.004343 -0.004343 5.996224 0.003776 3435 2 C 6.004346 5.996226 3436 2 C 6.004346 -0.004346 5.996226 0.003774 3437 3 C 6.076582 6.043828 3438 3 C 6.076582 -0.076582 6.043828 -0.043828 3439 4 C 6.076581 6.043827 3440 4 C 6.076581 -0.076581 6.043827 -0.043827 3441 5 C 6.076959 6.044095 3442 5 C 6.076959 -0.076959 6.044095 -0.044095 3443 6 C 6.076960 6.044095 3444 6 C 6.076960 -0.076960 6.044095 -0.044095 3445 7 H 0.922171 0.957899 3446 7 H 0.922171 0.077829 0.957899 0.042101 3447 8 H 0.922171 0.957899 3448 8 H 0.922171 0.077829 0.957899 0.042101 3449 9 H 0.920837 0.956362 3450 9 H 0.920837 0.079163 0.956362 0.043638 3451 10 H 0.920837 0.956362 3452 10 H 0.920837 0.079163 0.956362 0.043638 3453 11 C 6.076218 6.038887 3454 11 C 6.076218 -0.076218 6.038887 -0.038887 3455 12 C 6.076219 6.038887 3456 12 C 6.076219 -0.076219 6.038887 -0.038887 3457 13 H 0.923462 0.959068 3458 13 H 0.923462 0.076538 0.959068 0.040932 3459 14 H 0.923462 0.959068 3460 14 H 0.923462 0.076538 0.959068 0.040932 3461 15 C 6.154539 6.091500 3462 15 C 6.154539 -0.154539 6.091500 -0.091500 3463 16 C 6.154539 6.091501 3464 16 C 6.154539 -0.154539 6.091501 -0.091501 3465 17 H 0.924031 0.957067 3466 17 H 0.924031 0.075969 0.957067 0.042933 3467 18 H 0.924031 0.957067 3468 18 H 0.924031 0.075969 0.957067 0.042933 3469 19 H 0.920857 0.955069 3470 19 H 0.920857 0.079143 0.955069 0.044931 3471 20 H 0.920857 0.955069 3472 20 H 0.920857 0.079143 0.955069 0.044931 3473 3474 ------------------------------- 3475 BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 3476 ------------------------------- 3477 3478 BOND BOND BOND 3479 ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 3480 1 2 2.868 0.099 1 3 1.422 1.363 1 6 1.422 1.365 3481 1 12 1.498 1.066 2 4 1.422 1.363 2 5 1.422 1.365 3482 2 11 1.498 1.066 3 4 2.809 0.099 3 5 1.402 1.465 3483 3 7 1.099 0.961 4 6 1.402 1.465 4 8 1.099 0.961 3484 5 6 2.815 0.102 5 9 1.097 0.959 6 10 1.097 0.959 3485 11 13 1.101 0.959 11 15 1.344 1.901 12 14 1.101 0.959 3486 12 16 1.344 1.901 15 17 1.096 0.966 15 19 1.097 0.969 3487 16 18 1.096 0.966 16 20 1.097 0.969 3488 3489 TOTAL BONDED FREE 3490 ATOM VALENCE VALENCE VALENCE 3491 1 C 3.973 3.973 0.000 3492 2 C 3.973 3.973 0.000 3493 3 C 3.969 3.969 0.000 3494 4 C 3.969 3.969 0.000 3495 5 C 3.970 3.970 0.000 3496 6 C 3.970 3.970 0.000 3497 7 H 0.994 0.994 0.000 3498 8 H 0.994 0.994 0.000 3499 9 H 0.994 0.994 0.000 3500 10 H 0.994 0.994 0.000 3501 11 C 3.968 3.968 0.000 3502 12 C 3.968 3.968 0.000 3503 13 H 0.994 0.994 -0.000 3504 14 H 0.994 0.994 -0.000 3505 15 C 3.965 3.965 0.000 3506 16 C 3.965 3.965 0.000 3507 17 H 0.994 0.994 -0.000 3508 18 H 0.994 0.994 -0.000 3509 19 H 0.994 0.994 0.000 3510 20 H 0.994 0.994 0.000 3511 3512 --------------------- 3513 ELECTROSTATIC MOMENTS 3514 --------------------- 3515 3516 POINT 1 X Y Z (BOHR) CHARGE 3517 -0.000000 0.000000 0.000000 0.00 (A.U.) 3518 DX DY DZ /D/ (DEBYE) 3519 -0.000002 0.000002 0.000000 0.000003 3520 ...... END OF PROPERTY EVALUATION ...... 3521 CPU 0: STEP CPU TIME= 0.12 TOTAL CPU TIME= 12.9 ( 0.2 MIN) 3522 TOTAL WALL CLOCK TIME= 11.1 SECONDS, CPU UTILIZATION IS 115.84% 3523 3524 --------------------------------------------- 3525 1ST AND 2ND INTEGRAL DERIVATIVE CONTRIBUTIONS 3526 --------------------------------------------- 3527 ...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ...... 3528 CPU 0: STEP CPU TIME= 0.14 TOTAL CPU TIME= 13.0 ( 0.2 MIN) 3529 TOTAL WALL CLOCK TIME= 11.2 SECONDS, CPU UTILIZATION IS 115.85% 3530 3531 ---------------------------------------------- 3532 TWO ELECTRON INTEGRAL DERIVATIVE CONTRIBUTIONS 3533 ---------------------------------------------- 3534 3535 134670 WORDS REQUIRED, 249999999 WORDS AVAILABLE 3536 THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 43342/ 5517 BLOCKS. 3537 THE NUMBER OF DERIVATIVE INTEGRAL BLOCKS COMPUTED WAS 59416 3538 CPU 0: STEP CPU TIME= 6.45 TOTAL CPU TIME= 19.5 ( 0.3 MIN) 3539 TOTAL WALL CLOCK TIME= 17.7 SECONDS, CPU UTILIZATION IS 109.76% 3540 ...... END OF 2-ELECTRON GRAD+HESS+FOCKDER ...... 3541 CPU 0: STEP CPU TIME= 274.44 TOTAL CPU TIME= 293.9 ( 4.9 MIN) 3542 TOTAL WALL CLOCK TIME= 292.5 SECONDS, CPU UTILIZATION IS 100.47% 3543 3544 ------------------------------------------- 3545 COUPLED-PERTURBED CLOSED SHELL HARTREE-FOCK 3546 ------------------------------------------- 3547 THE CPHF HAS 875 INDEPENDENT ORBITAL ROTATIONS. 3548 SOLVING FOR 60 NUCLEAR RESPONSES AND 0 ELECTRIC FIELD RESPONSES 3549 -FA- WILL USE 139020 WORDS, 3550 -TA- WILL USE 265530 WORDS, 3551 -FCK- WILL USE 439216 WORDS, 3552 -WXY- AND -YA- WILL USE 542903 WORDS, 3553 THERE ARE 249999999 WORDS OF REPLICATED MEMORY AVAILABLE. 3554 TIME FOR -FA- = 0.000 3555 TIME FOR -TA- = 0.020 3556 TIME FOR -FCK- = 12.050 3557 PRECONDITIONED CONJUGATE GRADIENT SOLVER CONV. TOLERANCE=5.00E-05 3558 MAXIMUM RESPONSES NONZERO BLOCKS 3559 ITER RESPONSE ERROR IMPROVED AO INTEGRALS SKIPPED 3560 1 7.34707E-01 60 722869 46700 3561 2 9.60617E-02 60 711925 50392 3562 3 4.82863E-02 60 693641 54390 3563 4 8.91609E-03 60 683004 56213 3564 5 2.87567E-03 50 645020 61405 3565 6 1.02457E-03 40 612873 64754 3566 7 2.92095E-04 40 577033 68773 3567 8 9.58203E-05 40 535812 73059 3568 9 2.11641E-05 20 488946 77138 3569 THE CPHF HAS CONVERGED AFTER 9 ITERATIONS. 3570 IT REQUIRED 430 FOCK-LIKE BUILDS TO FIND THE 60 SYMMETRY UNIQUE RESPONSES. 3571 TIME FOR -YA- = 83.610 3572 ...... DONE WITH CPHF CONTRIBUTIONS ...... 3573 CPU 0: STEP CPU TIME= 95.89 TOTAL CPU TIME= 389.8 ( 6.5 MIN) 3574 TOTAL WALL CLOCK TIME= 388.7 SECONDS, CPU UTILIZATION IS 100.28% 3575 3576 --------------- 3577 ENERGY GRADIENT 3578 --------------- 3579 3580 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 3581 1 C -0.000682306 -0.000330436 0.000000000 3582 2 C 0.000682295 0.000330682 -0.000000000 3583 3 C 0.001169243 -0.000251140 -0.000000000 3584 4 C -0.001169277 0.000250812 0.000000000 3585 5 C 0.000245347 -0.001348939 -0.000000000 3586 6 C -0.000245372 0.001349093 -0.000000000 3587 7 H -0.000226276 -0.000028912 0.000000000 3588 8 H 0.000226328 0.000028904 0.000000000 3589 9 H -0.000239135 0.000846427 0.000000000 3590 10 H 0.000239132 -0.000846448 -0.000000000 3591 11 C 0.000765512 -0.000671484 -0.000000000 3592 12 C -0.000765462 0.000671434 0.000000000 3593 13 H -0.000689349 0.000179647 -0.000000000 3594 14 H 0.000689334 -0.000179659 0.000000000 3595 15 C 0.000158903 0.000129475 -0.000000000 3596 16 C 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0.140675 0.879386-0.000000 3874 Z 0.000000 0.000000-0.000989-0.000000-0.000000 0.138077 3875 13 H X-0.083940 0.077699 0.000000 0.000030-0.000140 0.000000 3876 Y 0.074282-0.381566-0.000000-0.000007 0.000043-0.000000 3877 Z 0.000000 0.000000-0.044328-0.000000 0.000000-0.000004 3878 14 H X 0.000030-0.000140 0.000000-0.083940 0.077699-0.000000 3879 Y-0.000007 0.000043-0.000000 0.074282-0.381566 0.000000 3880 Z 0.000000-0.000000-0.000004 0.000000 0.000000-0.044328 3881 15 C X-0.392124-0.254785 0.000000-0.001013-0.000469 0.000000 3882 Y-0.232481-0.369772 0.000000-0.001197 0.000012 0.000000 3883 Z-0.000000-0.000000-0.052525-0.000000-0.000000 0.000091 3884 16 C X-0.001013-0.000469 0.000000-0.392124-0.254785 0.000000 3885 Y-0.001197 0.000012 0.000000-0.232481-0.369772 0.000000 3886 Z 0.000000 0.000000 0.000091 0.000000-0.000000-0.052525 3887 17 H X 0.011399-0.029643 0.000000 0.000013 0.000028-0.000000 3888 Y 0.007966-0.013671-0.000000-0.000081 0.000185-0.000000 3889 Z-0.000000-0.000000 0.004806-0.000000 0.000000 0.000061 3890 18 H X 0.000013 0.000028 0.000000 0.011399-0.029643 0.000000 3891 Y-0.000081 0.000185-0.000000 0.007966-0.013671-0.000000 3892 Z-0.000000 0.000000 0.000061-0.000000-0.000000 0.004806 3893 19 H X-0.015717 0.012430-0.000000-0.000054 0.000101-0.000000 3894 Y-0.028555 0.009885 0.000000 0.000050-0.000062 0.000000 3895 Z-0.000000 0.000000 0.005616-0.000000 0.000000-0.000008 3896 20 H X-0.000054 0.000101-0.000000-0.015717 0.012430 0.000000 3897 Y 0.000050-0.000062 0.000000-0.028555 0.009885-0.000000 3898 Z 0.000000 0.000000-0.000008 0.000000 0.000000 0.005616 3899 3900 13 14 3901 H H 3902 X Y Z X Y Z 3903 13 H X 0.087605-0.075744-0.000000-0.000000-0.000001-0.000000 3904 Y-0.075744 0.395996-0.000000-0.000001-0.000007 0.000000 3905 Z-0.000000-0.000000 0.030296 0.000000-0.000000-0.000000 3906 14 H X-0.000000-0.000001 0.000000 0.087605-0.075744 0.000000 3907 Y-0.000001-0.000007-0.000000-0.075744 0.395996-0.000000 3908 Z-0.000000 0.000000-0.000000 0.000000-0.000000 0.030296 3909 15 C X 0.008258 0.009653 0.000000-0.000066 0.000019-0.000000 3910 Y-0.032341-0.015798 0.000000 0.000030-0.000013 0.000000 3911 Z-0.000000 0.000000 0.005734-0.000000 0.000000-0.000005 3912 16 C X-0.000066 0.000019 0.000000 0.008258 0.009653-0.000000 3913 Y 0.000030-0.000013 0.000000-0.032341-0.015798-0.000000 3914 Z 0.000000-0.000000-0.000005 0.000000 0.000000 0.005734 3915 17 H X-0.003745-0.002142 0.000000-0.000005-0.000001-0.000000 3916 Y-0.002262-0.000579-0.000000 0.000025-0.000008 0.000000 3917 Z-0.000000 0.000000 0.014056-0.000000 0.000000 0.000003 3918 18 H X-0.000005-0.000001 0.000000-0.003745-0.002142 0.000000 3919 Y 0.000025-0.000008-0.000000-0.002262-0.000579-0.000000 3920 Z 0.000000 0.000000 0.000003-0.000000 0.000000 0.014056 3921 19 H X 0.001668 0.000140-0.000000 0.000011-0.000002 0.000000 3922 Y 0.000034 0.001911 0.000000-0.000020 0.000005-0.000000 3923 Z-0.000000-0.000000-0.009269 0.000000 0.000000 0.000003 3924 20 H X 0.000011-0.000002-0.000000 0.001668 0.000140-0.000000 3925 Y-0.000020 0.000005 0.000000 0.000034 0.001911 0.000000 3926 Z 0.000000-0.000000 0.000003-0.000000-0.000000-0.009269 3927 3928 15 16 3929 C C 3930 X Y Z X Y Z 3931 15 C X 0.892493 0.106859-0.000000 0.000208 0.000489 0.000000 3932 Y 0.106859 0.870938-0.000000 0.000489 0.000267 0.000000 3933 Z-0.000000-0.000000 0.113760-0.000000-0.000000 0.000011 3934 16 C X 0.000208 0.000489-0.000000 0.892493 0.106859-0.000000 3935 Y 0.000489 0.000267-0.000000 0.106859 0.870938-0.000000 3936 Z 0.000000 0.000000 0.000011-0.000000-0.000000 0.113760 3937 17 H X-0.081532 0.060784-0.000000 0.000007 0.000001 0.000000 3938 Y 0.058977-0.400304 0.000000 0.000100-0.000070-0.000000 3939 Z 0.000000 0.000000-0.038739 0.000000-0.000000-0.000003 3940 18 H X 0.000007 0.000001-0.000000-0.081532 0.060784 0.000000 3941 Y 0.000100-0.000070 0.000000 0.058977-0.400304 0.000000 3942 Z 0.000000-0.000000-0.000003 0.000000 0.000000-0.038739 3943 19 H X-0.380350 0.098497 0.000000 0.000046-0.000040-0.000000 3944 Y 0.101541-0.100174-0.000000-0.000047 0.000034 0.000000 3945 Z 0.000000 0.000000-0.035379-0.000000-0.000000-0.000015 3946 20 H X 0.000046-0.000040 0.000000-0.380350 0.098497-0.000000 3947 Y-0.000047 0.000034-0.000000 0.101541-0.100174 0.000000 3948 Z 0.000000 0.000000-0.000015-0.000000 0.000000-0.035379 3949 3950 17 18 3951 H H 3952 X Y Z X Y Z 3953 17 H X 0.073351-0.060257 0.000000-0.000002 0.000003 0.000000 3954 Y-0.060257 0.414300-0.000000 0.000003-0.000058 0.000000 3955 Z 0.000000-0.000000 0.025046-0.000000 0.000000 0.000019 3956 18 H X-0.000002 0.000003-0.000000 0.073351-0.060257-0.000000 3957 Y 0.000003-0.000058 0.000000-0.060257 0.414300 0.000000 3958 Z 0.000000 0.000000 0.000019-0.000000 0.000000 0.025046 3959 19 H X 0.001805-0.007502-0.000000 0.000005-0.000032 0.000000 3960 Y 0.030060-0.001194-0.000000 0.000002 0.000032-0.000000 3961 Z-0.000000-0.000000 0.002236 0.000000 0.000000-0.000021 3962 20 H X 0.000005-0.000032 0.000000 0.001805-0.007502 0.000000 3963 Y 0.000002 0.000032-0.000000 0.030060-0.001194 0.000000 3964 Z 0.000000-0.000000-0.000021 0.000000-0.000000 0.002236 3965 3966 19 20 3967 H H 3968 X Y Z X Y Z 3969 19 H X 0.392599-0.100684-0.000000-0.000023 0.000018-0.000000 3970 Y-0.100684 0.092292 0.000000 0.000018-0.000014 0.000000 3971 Z-0.000000 0.000000 0.024917 0.000000-0.000000 0.000028 3972 20 H X-0.000023 0.000018 0.000000 0.392599-0.100684 0.000000 3973 Y 0.000018-0.000014-0.000000-0.100684 0.092292-0.000000 3974 Z-0.000000 0.000000 0.000028 0.000000-0.000000 0.024917 3975 3976 ------------------------ ---------------- 3977 DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM) 3978 ------------------------ ---------------- 3979 3980 ATOM MU-X MU-Y MU-Z 3981 C D/DX 0.900194246 0.010267605 0.000000000 3982 D/DY 0.345039455 -0.725631145 0.000000000 3983 D/DZ 0.000000001 0.000000000 0.131668177 3984 C D/DX 0.900190474 0.010268952 0.000000000 3985 D/DY 0.345044098 -0.725631262 0.000000000 3986 D/DZ 0.000000000 0.000000000 0.131664785 3987 C D/DX -0.879790546 -0.396101169 0.000000000 3988 D/DY -0.361569890 0.134031273 0.000000000 3989 D/DZ 0.000000000 -0.000000002 -0.436160816 3990 C D/DX -0.879800477 -0.396099925 0.000000000 3991 D/DY -0.361573718 0.134030677 0.000000000 3992 D/DZ 0.000000000 0.000000000 -0.436160914 3993 C D/DX -0.560119803 0.465515628 0.000000000 3994 D/DY 0.535985484 -0.197748131 0.000000000 3995 D/DZ 0.000000000 0.000000000 -0.398209638 3996 C D/DX -0.560112250 0.465517336 0.000000000 3997 D/DY 0.535978223 -0.197749522 0.000000000 3998 D/DZ 0.000000000 0.000000000 -0.398208283 3999 H D/DX 0.175491993 0.060066015 0.000000000 4000 D/DY 0.090178781 0.291091638 0.000000000 4001 D/DZ 0.000000000 0.000000000 0.374247683 4002 H D/DX 0.175491670 0.060065445 0.000000000 4003 D/DY 0.090178652 0.291091110 0.000000000 4004 D/DZ 0.000000000 0.000000000 0.374248580 4005 H D/DX 0.171137788 -0.050998279 0.000000000 4006 D/DY -0.049000498 0.299103050 0.000000000 4007 D/DZ 0.000000000 0.000000000 0.379773336 4008 H D/DX 0.171138247 -0.050999872 0.000000000 4009 D/DY -0.049000206 0.299103574 0.000000000 4010 D/DZ 0.000000000 0.000000000 0.379773158 4011 C D/DX 0.948440787 -0.087589960 0.000000000 4012 D/DY -1.613534920 -0.018576076 0.000000000 4013 D/DZ 0.000000000 0.000000001 -0.379001409 4014 C D/DX 0.948433112 -0.087589179 0.000000000 4015 D/DY -1.613534288 -0.018577376 0.000000000 4016 D/DZ 0.000000000 0.000000000 -0.379002281 4017 H D/DX -0.148203098 -0.093528287 0.000000000 4018 D/DY 0.312694968 0.094339598 0.000000000 4019 D/DZ 0.000000000 0.000000000 0.385433536 4020 H D/DX -0.148202282 -0.093528200 0.000000000 4021 D/DY 0.312695181 0.094339219 0.000000000 4022 D/DZ 0.000000000 0.000000000 0.385433391 4023 C D/DX -1.232855505 -0.211722831 0.000000000 4024 D/DY 0.261515387 -0.183469055 0.000000000 4025 D/DZ 0.000000000 0.000000000 -0.983047863 4026 C D/DX -1.232853245 -0.211723108 0.000000000 4027 D/DY 0.261515515 -0.183468603 0.000000000 4028 D/DZ 0.000000000 0.000000001 -0.983048453 4029 H D/DX 0.072128217 0.097223813 0.000000000 4030 D/DY 0.746661466 0.177078082 0.000000000 4031 D/DZ 0.000000000 0.000000000 0.472762818 4032 H D/DX 0.072127956 0.097223970 0.000000000 4033 D/DY 0.746661221 0.177077433 0.000000000 4034 D/DZ 0.000000000 0.000000000 0.472762597 4035 H D/DX 0.553672139 0.206912064 0.000000000 4036 D/DY -0.267949995 0.129559133 0.000000000 4037 D/DZ 0.000000000 0.000000000 0.452736028 4038 H D/DX 0.553671398 0.206912033 0.000000000 4039 D/DY -0.267949804 0.129558872 0.000000000 4040 D/DZ 0.000000000 0.000000000 0.452736004 4041 4042 -------------------------------------------------------- 4043 NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION 4044 -------------------------------------------------------- 4045 4046 ******************************************************* 4047 * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES * 4048 * THE VIBRATIONAL ANALYSIS IS NOT VALID !!! * 4049 ******************************************************* 4050 4051 ATOMIC WEIGHTS (AMU) 4052 4053 1 C 12.00000 4054 2 C 12.00000 4055 3 C 12.00000 4056 4 C 12.00000 4057 5 C 12.00000 4058 6 C 12.00000 4059 7 H 1.00782 4060 8 H 1.00782 4061 9 H 1.00782 4062 10 H 1.00782 4063 11 C 12.00000 4064 12 C 12.00000 4065 13 H 1.00782 4066 14 H 1.00782 4067 15 C 12.00000 4068 16 C 12.00000 4069 17 H 1.00782 4070 18 H 1.00782 4071 19 H 1.00782 4072 20 H 1.00782 4073 4074 MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. 4075 4076 ANALYZING SYMMETRY OF NORMAL MODES... 4077 4078 FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2, 4079 REDUCED MASSES IN AMU. 4080 4081 ******************************************************* 4082 * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES * 4083 * THE VIBRATIONAL ANALYSIS IS NOT VALID !!! * 4084 ******************************************************* 4085 4086 1 2 3 4 5 4087 FREQUENCY: 28.33 23.63 9.15 0.00 0.00 4088 SYMMETRY: A A A A A 4089 REDUCED MASS: 4.49002 3.18508 4.67068 6.50395 6.50391 4090 IR INTENSITY: 0.00000 0.00000 0.00000 0.00000 0.00000 4091 4092 1 C X -0.00849050 0.00000000 0.00000000 -0.00000177 -0.03364234 4093 Y -0.05023254 0.00000000 -0.00000000 0.00000239 0.08096841 4094 Z -0.00000000 -0.02794763 -0.04906445 0.08767996 -0.00000289 4095 2 C X 0.00849049 -0.00000000 0.00000000 -0.00000177 -0.03364234 4096 Y 0.05023252 -0.00000000 0.00000000 0.00000239 0.08096841 4097 Z 0.00000000 0.02794770 0.04906445 0.08767996 -0.00000289 4098 3 C X -0.04650150 0.00000000 0.00000000 -0.00000177 -0.03364249 4099 Y -0.01764130 0.00000000 -0.00000000 0.00000239 0.08096818 4100 Z -0.00000000 -0.12735961 -0.00848279 0.08767960 -0.00000289 4101 4 C X 0.04650151 -0.00000000 0.00000000 -0.00000177 -0.03364249 4102 Y 0.01764129 -0.00000000 0.00000000 0.00000239 0.08096818 4103 Z 0.00000000 0.12735996 0.00848266 0.08767960 -0.00000289 4104 5 C X -0.03838507 0.00000000 0.00000000 -0.00000177 -0.03364225 4105 Y 0.03210610 -0.00000000 0.00000000 0.00000239 0.08096812 4106 Z -0.00000000 -0.10001507 0.03934843 0.08767957 -0.00000289 4107 6 C X 0.03838507 -0.00000000 0.00000000 -0.00000177 -0.03364225 4108 Y -0.03210612 0.00000000 0.00000000 0.00000239 0.08096812 4109 Z 0.00000000 0.10001501 -0.03934853 0.08767958 -0.00000289 4110 7 H X -0.08361357 0.00000000 -0.00000000 -0.00000177 -0.03364238 4111 Y -0.03131587 0.00000000 -0.00000000 0.00000239 0.08096822 4112 Z -0.00000000 -0.22775644 -0.01545728 0.08767950 -0.00000289 4113 8 H X 0.08361359 -0.00000000 0.00000000 -0.00000177 -0.03364238 4114 Y 0.03131586 -0.00000000 0.00000000 0.00000239 0.08096822 4115 Z 0.00000000 0.22775694 0.01545715 0.08767950 -0.00000289 4116 9 H X -0.06926947 0.00000000 -0.00000000 -0.00000177 -0.03364229 4117 Y 0.05725766 -0.00000000 0.00000000 0.00000239 0.08096821 4118 Z -0.00000000 -0.18047120 0.06937446 0.08767944 -0.00000289 4119 10 H X 0.06926948 -0.00000000 0.00000000 -0.00000177 -0.03364229 4120 Y -0.05725768 0.00000000 -0.00000000 0.00000239 0.08096821 4121 Z 0.00000000 0.18047111 -0.06937455 0.08767944 -0.00000289 4122 11 C X 0.01844733 -0.00000000 0.00000000 -0.00000177 -0.03364238 4123 Y 0.09926394 -0.00000000 0.00000000 0.00000239 0.08096846 4124 Z 0.00000000 0.05971030 0.09870374 0.08768167 -0.00000289 4125 12 C X -0.01844733 0.00000000 0.00000000 -0.00000177 -0.03364238 4126 Y -0.09926393 0.00000000 -0.00000000 0.00000239 0.08096846 4127 Z -0.00000000 -0.05971001 -0.09870368 0.08768167 -0.00000289 4128 13 H X 0.05327073 -0.00000000 0.00000000 -0.00000177 -0.03364227 4129 Y 0.10744605 -0.00000000 0.00000000 0.00000239 0.08096842 4130 Z 0.00000000 0.16046884 0.09273624 0.08768752 -0.00000289 4131 14 H X -0.05327071 0.00000000 0.00000000 -0.00000177 -0.03364227 4132 Y -0.10744604 0.00000000 -0.00000000 0.00000239 0.08096842 4133 Z -0.00000000 -0.16046763 -0.09273625 0.08768752 -0.00000289 4134 15 C X -0.01097762 0.00000000 0.00000000 -0.00000177 -0.03364238 4135 Y 0.13186971 -0.00000000 0.00000000 0.00000239 0.08096848 4136 Z -0.00000000 -0.02289136 0.14799291 0.08767653 -0.00000289 4137 16 C X 0.01097761 -0.00000000 0.00000000 -0.00000177 -0.03364238 4138 Y -0.13186968 0.00000000 -0.00000000 0.00000239 0.08096848 4139 Z 0.00000000 0.02289073 -0.14799274 0.08767653 -0.00000289 4140 17 H X -0.04637229 0.00000000 -0.00000000 -0.00000177 -0.03364256 4141 Y 0.12600920 -0.00000000 0.00000000 0.00000239 0.08096850 4142 Z -0.00000000 -0.12497411 0.15718596 0.08766954 -0.00000289 4143 18 H X 0.04637227 -0.00000000 0.00000000 -0.00000177 -0.03364256 4144 Y -0.12600918 0.00000000 -0.00000000 0.00000239 0.08096850 4145 Z 0.00000000 0.12497247 -0.15718574 0.08766954 -0.00000289 4146 19 H X -0.00066770 -0.00000000 0.00000000 -0.00000177 -0.03364235 4147 Y 0.16619508 -0.00000000 0.00000000 0.00000239 0.08096861 4148 Z -0.00000000 0.00876606 0.18171351 0.08767818 -0.00000289 4149 20 H X 0.00066769 -0.00000000 0.00000000 -0.00000177 -0.03364235 4150 Y -0.16619504 0.00000000 -0.00000000 0.00000239 0.08096861 4151 Z 0.00000000 -0.00876644 -0.18171331 0.08767818 -0.00000289 4152 4153 TRANS. SAYVETZ X 0.00000000 -0.00000000 0.00000000 -0.00022988 -4.37614044 4154 Y 0.00000001 -0.00000000 0.00000000 0.00031141 10.53221936 4155 Z -0.00000000 -0.00000005 0.00000001 11.40518521 -0.00037578 4156 TOTAL 0.00000002 0.00000005 0.00000001 11.40518522 11.40518522 4157 4158 ROT. SAYVETZ X 0.00000001 19.69839553 -1.66258066 0.00000009 0.00000000 4159 Y 0.00000000 4.31498935 51.09461252 -0.00000004 0.00000000 4160 Z-54.96635751 0.00000002 -0.00000000 -0.00000000 0.00000006 4161 TOTAL 54.96635751 20.16546354 51.12165494 0.00000010 0.00000006 4162 4163 6 7 8 9 10 4164 FREQUENCY: 0.00 47.87 81.18 152.30 183.71 4165 SYMMETRY: A A A A A 4166 REDUCED MASS: 6.50391 3.18297 2.51114 2.12040 3.41371 4167 IR INTENSITY: 0.00000 0.00070 0.00000 0.00808 0.00632 4168 4169 1 C X 0.08096833 -0.00000000 -0.00000000 0.00000000 0.01044387 4170 Y 0.03364204 0.00000000 0.00000000 -0.00000000 -0.05687611 4171 Z 0.00000071 -0.04456069 -0.05619981 -0.02037134 -0.00000000 4172 2 C X 0.08096833 -0.00000000 -0.00000000 0.00000000 0.01044386 4173 Y 0.03364204 -0.00000000 0.00000000 0.00000000 -0.05687616 4174 Z 0.00000071 -0.04456071 0.05619977 -0.02037169 0.00000000 4175 3 C X 0.08096858 0.00000000 0.00000000 -0.00000000 0.01357501 4176 Y 0.03364225 0.00000000 0.00000000 -0.00000000 -0.06225011 4177 Z 0.00000071 -0.05730904 0.02597150 -0.05654719 -0.00000000 4178 4 C X 0.08096858 -0.00000000 0.00000000 0.00000000 0.01357497 4179 Y 0.03364225 -0.00000000 0.00000000 0.00000000 -0.06225013 4180 Z 0.00000071 -0.05730846 -0.02597184 -0.05654746 0.00000000 4181 5 C X 0.08096829 0.00000000 0.00000000 0.00000000 0.00624762 4182 Y 0.03364236 -0.00000000 0.00000000 0.00000000 -0.06120951 4183 Z 0.00000071 -0.05340953 0.08531671 -0.06594012 0.00000000 4184 6 C X 0.08096829 -0.00000000 0.00000000 0.00000000 0.00624759 4185 Y 0.03364236 0.00000000 0.00000000 -0.00000000 -0.06120948 4186 Z 0.00000071 -0.05340891 -0.08531695 -0.06594002 -0.00000000 4187 7 H X 0.08096842 0.00000000 0.00000000 -0.00000000 0.01422350 4188 Y 0.03364220 0.00000000 0.00000000 0.00000000 -0.06257680 4189 Z 0.00000071 -0.06207014 0.05190056 -0.04354405 -0.00000000 4190 8 H X 0.08096842 -0.00000000 0.00000000 0.00000000 0.01422341 4191 Y 0.03364220 -0.00000000 0.00000000 0.00000000 -0.06257684 4192 Z 0.00000071 -0.06206909 -0.05190094 -0.04354440 0.00000000 4193 9 H X 0.08096844 0.00000000 0.00000000 -0.00000000 0.00204927 4194 Y 0.03364230 -0.00000000 -0.00000000 0.00000000 -0.05941840 4195 Z 0.00000071 -0.05807895 0.16098531 -0.05836030 0.00000000 4196 10 H X 0.08096844 -0.00000000 0.00000000 0.00000000 0.00204921 4197 Y 0.03364230 0.00000000 0.00000000 -0.00000000 -0.05941835 4198 Z 0.00000071 -0.05807782 -0.16098550 -0.05836022 -0.00000000 4199 11 C X 0.08096839 -0.00000000 -0.00000000 -0.00000000 0.02884215 4200 Y 0.03364243 -0.00000000 -0.00000000 0.00000000 0.03105538 4201 Z 0.00000071 -0.01306447 0.09079879 0.12605953 0.00000000 4202 12 C X 0.08096839 0.00000000 -0.00000000 -0.00000000 0.02884214 4203 Y 0.03364243 0.00000000 0.00000000 -0.00000000 0.03105539 4204 Z 0.00000071 -0.01306443 -0.09079851 0.12605986 -0.00000000 4205 13 H X 0.08096864 -0.00000000 -0.00000000 -0.00000000 0.11736832 4206 Y 0.03364255 -0.00000000 -0.00000000 0.00000000 0.05194551 4207 Z 0.00000071 -0.11837689 0.25126097 0.35577654 0.00000000 4208 14 H X 0.08096864 0.00000000 -0.00000000 -0.00000000 0.11736828 4209 Y 0.03364255 0.00000000 0.00000000 -0.00000000 0.05194551 4210 Z 0.00000071 -0.11837692 -0.25126038 0.35577729 -0.00000000 4211 15 C X 0.08096811 -0.00000000 -0.00000000 0.00000000 -0.05514452 4212 Y 0.03364269 -0.00000000 -0.00000000 -0.00000000 0.12661631 4213 Z 0.00000071 0.15096752 -0.08874021 0.00390535 -0.00000000 4214 16 C X 0.08096811 -0.00000000 0.00000000 -0.00000000 -0.05514451 4215 Y 0.03364269 0.00000000 -0.00000000 0.00000000 0.12661630 4216 Z 0.00000071 0.15096762 0.08874050 0.00390515 0.00000000 4217 17 H X 0.08096777 0.00000000 0.00000000 0.00000000 -0.15678389 4218 Y 0.03364264 -0.00000000 -0.00000000 0.00000000 0.10928732 4219 Z 0.00000071 0.27527919 -0.27694982 -0.24388636 -0.00000000 4220 18 H X 0.08096777 -0.00000000 0.00000000 -0.00000000 -0.15678387 4221 Y 0.03364264 0.00000000 -0.00000000 0.00000000 0.10928732 4222 Z 0.00000071 0.27527934 0.27694981 -0.24388703 0.00000000 4223 19 H X 0.08096818 -0.00000000 -0.00000000 0.00000000 -0.02406821 4224 Y 0.03364293 -0.00000000 -0.00000000 -0.00000000 0.23060682 4225 Z 0.00000071 0.17024675 -0.05863514 0.14344966 -0.00000000 4226 20 H X 0.08096818 -0.00000000 0.00000000 -0.00000000 -0.02406821 4227 Y 0.03364293 0.00000000 -0.00000000 0.00000000 0.23060680 4228 Z 0.00000071 0.17024687 0.05863573 0.14344943 -0.00000000 4229 4230 TRANS. SAYVETZ X 10.53221937 -0.00000000 -0.00000000 -0.00000000 -0.00002293 4231 Y 4.37614045 0.00000000 0.00000000 -0.00000000 -0.00002522 4232 Z 0.00009280 0.00022861 -0.00000000 -0.00018329 -0.00000000 4233 TOTAL 11.40518522 0.00022861 0.00000000 0.00018329 0.00003408 4234 4235 ROT. SAYVETZ X 0.00000000 0.00004241 -0.06520307 -0.00001843 0.00000000 4236 Y -0.00000000 -0.00002132 1.52891052 -0.00001867 -0.00000000 4237 Z 0.00000005 0.00000000 0.00000000 -0.00000000 0.00000497 4238 TOTAL 0.00000005 0.00004746 1.53030024 0.00002623 0.00000497 4239 4240 11 12 13 14 15 4241 FREQUENCY: 266.07 300.25 407.11 422.26 467.26 4242 SYMMETRY: A A A A A 4243 REDUCED MASS: 3.23919 2.33701 4.82531 3.01301 2.23483 4244 IR INTENSITY: 0.00000 0.00000 0.00000 0.00220 0.13982 4245 4246 1 C X 0.02441342 0.00000000 -0.06121578 -0.00000000 -0.00000000 4247 Y 0.06688598 0.00000000 0.06176437 0.00000000 0.00000000 4248 Z 0.00000000 -0.11783855 0.00000000 -0.01071443 0.13217281 4249 2 C X -0.02441342 0.00000000 0.06121575 -0.00000000 0.00000000 4250 Y -0.06688597 -0.00000000 -0.06176439 -0.00000000 -0.00000000 4251 Z -0.00000000 0.11783876 -0.00000000 -0.01071431 0.13217282 4252 3 C X 0.05485281 0.00000000 0.02302264 0.00000000 0.00000000 4253 Y 0.03604183 0.00000000 0.00266637 0.00000000 0.00000000 4254 Z -0.00000000 -0.07718121 0.00000000 -0.12083103 -0.06139767 4255 4 C X -0.05485283 -0.00000000 -0.02302272 -0.00000000 0.00000000 4256 Y -0.03604183 -0.00000000 -0.00266638 -0.00000000 -0.00000000 4257 Z -0.00000000 0.07718109 0.00000000 -0.12083092 -0.06139779 4258 5 C X 0.03692910 0.00000000 0.02845604 0.00000000 -0.00000000 4259 Y -0.04534483 -0.00000000 -0.07036305 -0.00000000 -0.00000000 4260 Z -0.00000000 0.06477378 -0.00000000 0.12469401 -0.03990991 4261 6 C X -0.03692910 0.00000000 -0.02845610 -0.00000000 -0.00000000 4262 Y 0.04534486 0.00000000 0.07036304 0.00000000 0.00000000 4263 Z -0.00000000 -0.06477391 0.00000000 0.12469416 -0.03990949 4264 7 H X 0.10378100 0.00000000 0.11426285 0.00000000 0.00000000 4265 Y 0.05393680 0.00000000 0.03784362 0.00000000 -0.00000000 4266 Z 0.00000000 -0.11848724 0.00000000 -0.23482231 -0.22837843 4267 8 H X -0.10378105 -0.00000000 -0.11426295 -0.00000000 -0.00000000 4268 Y -0.05393682 0.00000000 -0.03784364 0.00000000 -0.00000000 4269 Z -0.00000000 0.11848685 0.00000000 -0.23482238 -0.22837897 4270 9 H X 0.08144553 0.00000000 0.03215180 0.00000000 -0.00000000 4271 Y -0.08379497 -0.00000000 -0.07230112 -0.00000000 -0.00000000 4272 Z -0.00000000 0.08383500 -0.00000000 0.28073952 -0.19305122 4273 10 H X -0.08144555 -0.00000000 -0.03215188 -0.00000000 -0.00000000 4274 Y 0.08379502 0.00000000 0.07230113 0.00000000 0.00000000 4275 Z -0.00000000 -0.08383514 0.00000000 0.28074087 -0.19305120 4276 11 C X -0.02326192 0.00000000 0.11060402 0.00000000 0.00000000 4277 Y -0.02741397 0.00000000 0.00337613 0.00000000 0.00000000 4278 Z 0.00000000 -0.03734935 0.00000000 0.00280222 0.04233508 4279 12 C X 0.02326191 -0.00000000 -0.11060398 -0.00000000 0.00000000 4280 Y 0.02741398 -0.00000000 -0.00337608 -0.00000000 0.00000000 4281 Z 0.00000000 0.03734948 -0.00000000 0.00280215 0.04233507 4282 13 H X 0.04916331 0.00000000 0.16132875 0.00000000 0.00000000 4283 Y -0.00982790 0.00000000 0.01333453 0.00000000 0.00000000 4284 Z 0.00000000 -0.26098954 0.00000000 0.01444756 -0.13627598 4285 14 H X -0.04916335 -0.00000000 -0.16132872 -0.00000000 -0.00000000 4286 Y 0.00982790 -0.00000000 -0.01333448 -0.00000000 0.00000000 4287 Z 0.00000000 0.26098983 -0.00000000 0.01444749 -0.13627620 4288 15 C X -0.11139306 -0.00000000 0.09122782 0.00000000 0.00000000 4289 Y 0.06953979 0.00000000 0.03948662 0.00000000 0.00000000 4290 Z -0.00000000 -0.02091408 0.00000000 -0.00073219 -0.01869730 4291 16 C X 0.11139310 -0.00000000 -0.09122771 -0.00000000 -0.00000000 4292 Y -0.06953983 -0.00000000 -0.03948663 -0.00000000 -0.00000000 4293 Z 0.00000000 0.02091404 0.00000000 -0.00073218 -0.01869731 4294 17 H X -0.22393583 -0.00000000 0.06729559 0.00000000 0.00000000 4295 Y 0.04986040 0.00000000 0.03639878 0.00000000 0.00000000 4296 Z -0.00000000 0.20951812 -0.00000000 -0.02914256 0.16245568 4297 18 H X 0.22393591 -0.00000000 -0.06729536 -0.00000000 -0.00000000 4298 Y -0.04986044 0.00000000 -0.03639877 -0.00000000 -0.00000000 4299 Z -0.00000000 -0.20951831 0.00000000 -0.02914255 0.16245583 4300 19 H X -0.07708198 0.00000000 0.10106946 0.00000000 0.00000000 4301 Y 0.18601565 0.00000000 0.06790549 0.00000000 -0.00000000 4302 Z 0.00000000 -0.23451321 0.00000000 0.02570269 -0.25370939 4303 20 H X 0.07708200 -0.00000000 -0.10106938 -0.00000000 0.00000000 4304 Y -0.18601575 -0.00000000 -0.06790561 0.00000000 -0.00000000 4305 Z 0.00000000 0.23451312 0.00000000 0.02570277 -0.25370952 4306 4307 TRANS. SAYVETZ X -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 4308 Y -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 4309 Z 0.00000000 0.00000000 0.00000000 -0.00000825 0.00000005 4310 TOTAL 0.00000000 0.00000000 0.00000000 0.00000825 0.00000005 4311 4312 ROT. SAYVETZ X -0.00000000 -0.14450913 0.00000000 0.00001337 0.00000547 4313 Y -0.00000000 -0.33397024 0.00000000 0.00000075 -0.00000781 4314 Z -1.06198400 -0.00000000 -0.29719195 -0.00000000 0.00000000 4315 TOTAL 1.06198400 0.36389424 0.29719195 0.00001339 0.00000954 4316 4317 16 17 18 19 20 4318 FREQUENCY: 491.20 580.26 656.61 669.77 705.49 4319 SYMMETRY: A A A A A 4320 REDUCED MASS: 3.28442 2.83999 2.06184 6.90734 1.47187 4321 IR INTENSITY: 0.04594 0.00000 0.00000 0.00000 0.01151 4322 4323 1 C X -0.03335676 -0.06961180 0.00000000 -0.00056962 0.00000000 4324 Y -0.02277039 -0.03678274 -0.00000000 0.03990439 0.00000000 4325 Z -0.00000000 -0.00000000 -0.02727182 -0.00000000 0.06785096 4326 2 C X -0.03335689 0.06961181 -0.00000000 0.00056948 -0.00000000 4327 Y -0.02277036 0.03678273 0.00000000 -0.03990442 0.00000000 4328 Z 0.00000000 0.00000000 0.02727178 -0.00000000 0.06785126 4329 3 C X -0.04840976 -0.03696160 0.00000000 -0.09880723 0.00000000 4330 Y -0.04138911 -0.07994142 -0.00000000 0.08826977 0.00000000 4331 Z -0.00000000 -0.00000000 0.08204948 0.00000000 0.01403914 4332 4 C X -0.04840982 0.03696149 -0.00000000 0.09880742 0.00000000 4333 Y -0.04138914 0.07994145 0.00000000 -0.08827001 -0.00000000 4334 Z 0.00000000 -0.00000000 -0.08204950 -0.00000000 0.01403913 4335 5 C X -0.05761672 -0.01219359 0.00000000 -0.12292529 0.00000000 4336 Y -0.04244663 0.01278815 0.00000000 -0.06167736 -0.00000000 4337 Z 0.00000000 -0.00000000 -0.07874548 -0.00000000 0.01716511 4338 6 C X -0.05761677 0.01219346 -0.00000000 0.12292552 0.00000000 4339 Y -0.04244673 -0.01278824 -0.00000000 0.06167744 -0.00000000 4340 Z -0.00000000 0.00000000 0.07874546 0.00000000 0.01716546 4341 7 H X -0.05511001 -0.04948743 -0.00000000 -0.05571618 0.00000000 4342 Y -0.04562271 -0.08518854 -0.00000000 0.10450205 0.00000000 4343 Z 0.00000000 0.00000000 0.11323818 0.00000000 -0.25777003 4344 8 H X -0.05510995 0.04948737 -0.00000000 0.05571629 0.00000000 4345 Y -0.04562269 0.08518859 0.00000000 -0.10450235 -0.00000000 4346 Z 0.00000000 -0.00000000 -0.11323671 0.00000000 -0.25777153 4347 9 H X -0.05618860 -0.11148494 0.00000000 -0.09619277 0.00000000 4348 Y -0.04347048 0.09412579 0.00000000 -0.08366591 -0.00000000 4349 Z 0.00000000 0.00000000 -0.13483010 0.00000000 -0.25405105 4350 10 H X -0.05618873 0.11148472 -0.00000000 0.09619317 0.00000000 4351 Y -0.04347051 -0.09412582 -0.00000000 0.08366584 -0.00000000 4352 Z 0.00000000 0.00000000 0.13483002 0.00000000 -0.25405157 4353 11 C X 0.01477028 0.05500298 -0.00000000 0.00394789 -0.00000000 4354 Y 0.09695222 -0.10270401 0.00000000 -0.02121720 0.00000000 4355 Z 0.00000000 0.00000000 0.09649592 0.00000000 -0.09513300 4356 12 C X 0.01477042 -0.05500288 -0.00000000 -0.00394816 -0.00000000 4357 Y 0.09695212 0.10270404 -0.00000000 0.02121745 0.00000000 4358 Z 0.00000000 0.00000000 -0.09649599 0.00000000 -0.09513288 4359 13 H X 0.02830745 0.03215905 -0.00000000 -0.00071356 -0.00000000 4360 Y 0.09820048 -0.10795945 0.00000000 -0.02226913 0.00000000 4361 Z 0.00000000 -0.00000000 -0.13005935 -0.00000000 0.14929443 4362 14 H X 0.02830762 -0.03215892 0.00000000 0.00071332 -0.00000000 4363 Y 0.09820038 0.10795948 -0.00000000 0.02226939 0.00000000 4364 Z 0.00000000 0.00000000 0.13005945 0.00000000 0.14929415 4365 15 C X 0.10396312 -0.03667792 0.00000000 -0.00892525 -0.00000000 4366 Y 0.01714247 -0.01258887 0.00000000 -0.01558051 -0.00000000 4367 Z -0.00000000 -0.00000000 -0.01627106 -0.00000000 0.01397226 4368 16 C X 0.10396314 0.03667804 0.00000000 0.00892518 -0.00000000 4369 Y 0.01714250 0.01258891 -0.00000000 0.01558051 0.00000000 4370 Z 0.00000000 0.00000000 0.01627107 0.00000000 0.01397223 4371 17 H X 0.27141932 -0.25107323 0.00000000 -0.04580247 0.00000000 4372 Y 0.04651165 -0.04865132 0.00000000 -0.02165433 0.00000000 4373 Z -0.00000000 0.00000000 0.20804960 0.00000000 -0.20892516 4374 18 H X 0.27141909 0.25107334 0.00000000 0.04580299 0.00000000 4375 Y 0.04651163 0.04865136 0.00000000 0.02165442 0.00000000 4376 Z -0.00000000 -0.00000000 -0.20804975 -0.00000000 -0.20892493 4377 19 H X 0.05745044 0.02368017 -0.00000000 -0.00038564 -0.00000000 4378 Y -0.14478424 0.19251676 -0.00000000 0.01397118 -0.00000000 4379 Z 0.00000000 -0.00000000 -0.35783666 -0.00000000 0.35837922 4380 20 H X 0.05745053 -0.02368004 0.00000000 0.00038541 -0.00000000 4381 Y -0.14478397 -0.19251671 0.00000000 -0.01397176 -0.00000000 4382 Z 0.00000000 0.00000000 0.35783691 -0.00000000 0.35837882 4383 4384 TRANS. SAYVETZ X 0.00000813 -0.00000000 0.00000000 -0.00000000 -0.00000000 4385 Y -0.00000245 -0.00000000 -0.00000000 -0.00000000 -0.00000000 4386 Z 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000625 4387 TOTAL 0.00000849 0.00000000 0.00000000 0.00000000 0.00000625 4388 4389 ROT. SAYVETZ X 0.00000000 0.00000000 -0.01077233 -0.00000000 0.00000097 4390 Y -0.00000000 -0.00000000 -0.04692839 -0.00000000 0.00000026 4391 Z 0.00000063 0.16201589 -0.00000000 0.03061246 -0.00000000 4392 TOTAL 0.00000063 0.16201589 0.04814890 0.03061246 0.00000101 4393 4394 21 22 23 24 25 4395 FREQUENCY: 736.57 809.79 862.58 891.17 894.22 4396 SYMMETRY: A A A A A 4397 REDUCED MASS: 3.17217 3.28493 4.43249 1.25881 1.71527 4398 IR INTENSITY: 0.10488 0.00000 0.00000 0.00000 0.61993 4399 4400 1 C X 0.01085082 -0.00000000 0.03589565 -0.00000000 -0.00000000 4401 Y -0.00158831 -0.00000000 -0.00735998 -0.00000000 0.00000000 4402 Z 0.00000000 -0.14260530 0.00000000 0.00106296 0.09677712 4403 2 C X 0.01085073 -0.00000000 -0.03589564 0.00000000 0.00000000 4404 Y -0.00158844 -0.00000000 0.00735994 -0.00000000 0.00000000 4405 Z 0.00000000 0.14260553 0.00000000 -0.00105403 0.09677644 4406 3 C X -0.07479237 0.00000000 -0.00262000 -0.00000000 -0.00000000 4407 Y 0.03851173 -0.00000000 0.11557984 -0.00000000 -0.00000000 4408 Z 0.00000000 0.05764623 0.00000000 0.06477729 -0.05687071 4409 4 C X -0.07479212 0.00000000 0.00262005 -0.00000000 -0.00000000 4410 Y 0.03851136 0.00000000 -0.11557987 0.00000000 0.00000000 4411 Z 0.00000000 -0.05764660 -0.00000000 -0.06478252 -0.05686485 4412 5 C X -0.07340487 -0.00000000 0.03377958 0.00000000 -0.00000000 4413 Y 0.01451317 0.00000000 0.11774078 -0.00000000 -0.00000000 4414 Z 0.00000000 -0.05706977 -0.00000000 0.06977560 -0.06169873 4415 6 C X -0.07340452 -0.00000000 -0.03377957 0.00000000 0.00000000 4416 Y 0.01451327 0.00000000 -0.11774073 0.00000000 0.00000000 4417 Z 0.00000000 0.05706949 -0.00000000 -0.06978098 -0.06169253 4418 7 H X -0.12498026 0.00000000 -0.09915942 -0.00000000 0.00000000 4419 Y 0.01967203 -0.00000000 0.08735241 -0.00000000 -0.00000000 4420 Z -0.00000000 0.15964996 0.00000000 -0.43332038 0.34822064 4421 8 H X -0.12498007 0.00000000 0.09915937 -0.00000000 -0.00000000 4422 Y 0.01967163 0.00000000 -0.08735247 0.00000000 0.00000000 4423 Z -0.00000000 -0.15964607 0.00000000 0.43335208 0.34818514 4424 9 H X -0.11305973 -0.00000000 0.10048370 0.00000000 -0.00000000 4425 Y 0.04933543 0.00000000 0.07228450 -0.00000000 -0.00000000 4426 Z -0.00000000 -0.15329765 0.00000000 -0.44707256 0.35503624 4427 10 H X -0.11305961 -0.00000000 -0.10048357 0.00000000 0.00000000 4428 Y 0.04933572 -0.00000000 -0.07228455 -0.00000000 0.00000000 4429 Z -0.00000000 0.15329926 0.00000000 0.44710202 0.35499338 4430 11 C X 0.10233346 0.00000000 0.05253158 -0.00000000 -0.00000000 4431 Y -0.07293613 0.00000000 -0.03848174 0.00000000 0.00000000 4432 Z -0.00000000 -0.06765604 -0.00000000 0.00003354 -0.04850113 4433 12 C X 0.10233349 0.00000000 -0.05253163 0.00000000 0.00000000 4434 Y -0.07293615 -0.00000000 0.03848177 -0.00000000 -0.00000000 4435 Z -0.00000000 0.06765595 0.00000000 -0.00003805 -0.04850132 4436 13 H X 0.10712464 0.00000000 0.05817424 -0.00000000 -0.00000000 4437 Y -0.07623692 0.00000000 -0.04097282 -0.00000000 0.00000000 4438 Z 0.00000000 0.08811741 -0.00000000 0.00140491 0.02876871 4439 14 H X 0.10712472 -0.00000000 -0.05817431 0.00000000 0.00000000 4440 Y -0.07623694 -0.00000000 0.04097285 0.00000000 -0.00000000 4441 Z 0.00000000 -0.08811727 -0.00000000 -0.00140212 0.02876914 4442 15 C X 0.04902278 -0.00000000 0.03449558 -0.00000000 -0.00000000 4443 Y 0.00664089 -0.00000000 0.00137631 0.00000000 -0.00000000 4444 Z -0.00000000 0.00614207 0.00000000 -0.00161799 0.00147146 4445 16 C X 0.04902279 0.00000000 -0.03449561 0.00000000 0.00000000 4446 Y 0.00664092 -0.00000000 -0.00137631 0.00000000 0.00000000 4447 Z 0.00000000 -0.00614205 0.00000000 0.00161814 0.00147131 4448 17 H X -0.14718361 0.00000000 -0.09787460 0.00000000 0.00000000 4449 Y -0.02426534 -0.00000000 -0.01972922 0.00000000 -0.00000000 4450 Z -0.00000000 -0.11487705 -0.00000000 -0.01162120 -0.05830512 4451 18 H X -0.14718363 -0.00000000 0.09787466 0.00000000 -0.00000000 4452 Y -0.02426531 -0.00000000 0.01972923 0.00000000 0.00000000 4453 Z -0.00000000 0.11487697 0.00000000 0.01161571 -0.05830639 4454 19 H X 0.11128393 -0.00000000 0.08115018 -0.00000000 -0.00000000 4455 Y 0.20841875 -0.00000000 0.15250238 -0.00000000 -0.00000000 4456 Z 0.00000000 0.22523199 -0.00000000 0.01812676 0.14570728 4457 20 H X 0.11128396 0.00000000 -0.08115024 0.00000000 0.00000000 4458 Y 0.20841885 0.00000000 -0.15250249 -0.00000000 0.00000000 4459 Z 0.00000000 -0.22523189 -0.00000000 -0.01811315 0.14570962 4460 4461 TRANS. SAYVETZ X 0.00000201 0.00000000 0.00000000 0.00000000 -0.00000000 4462 Y 0.00000430 -0.00000000 -0.00000000 0.00000000 -0.00000000 4463 Z -0.00000000 0.00000000 0.00000000 0.00000000 0.00000699 4464 TOTAL 0.00000475 0.00000000 0.00000000 0.00000000 0.00000699 4465 4466 ROT. SAYVETZ X 0.00000000 -0.00558840 -0.00000000 -0.04752908 0.00000357 4467 Y -0.00000000 -0.00144415 0.00000000 -0.02945350 -0.00000217 4468 Z -0.00000132 0.00000000 0.02229759 0.00000000 -0.00000000 4469 TOTAL 0.00000132 0.00577198 0.02229759 0.05591531 0.00000418 4470 4471 26 27 28 29 30 4472 FREQUENCY: 979.89 979.99 1015.16 1033.91 1069.07 4473 SYMMETRY: A A A A A 4474 REDUCED MASS: 1.36464 1.36722 1.26448 1.33729 2.86436 4475 IR INTENSITY: 0.00000 0.85920 0.00000 0.00032 0.00721 4476 4477 1 C X 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.02252191 4478 Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.00586217 4479 Z 0.00362294 -0.00481676 0.01832032 0.00035930 0.00000000 4480 2 C X 0.00000000 -0.00000000 -0.00000000 0.00000000 0.02252187 4481 Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.00586223 4482 Z -0.00362337 -0.00481640 -0.01831980 0.00035894 -0.00000000 4483 3 C X 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00084862 4484 Y -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.12253807 4485 Z 0.00014971 -0.00043417 -0.06696629 -0.07541032 -0.00000000 4486 4 C X 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00084848 4487 Y -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.12253792 4488 Z -0.00014975 -0.00043413 0.06696632 -0.07540967 0.00000000 4489 5 C X -0.00000000 0.00000000 0.00000000 -0.00000000 -0.03393351 4490 Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.11207056 4491 Z -0.00099241 0.00365803 0.06563611 0.07424855 0.00000000 4492 6 C X -0.00000000 0.00000000 0.00000000 0.00000000 -0.03393347 4493 Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.11207048 4494 Z 0.00099274 0.00365793 -0.06563677 0.07424836 0.00000000 4495 7 H X -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.16570039 4496 Y -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.18976441 4497 Z -0.00272487 0.00620548 0.44782596 0.43316297 0.00000000 4498 8 H X 0.00000000 -0.00000000 -0.00000000 0.00000000 0.16570074 4499 Y -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.18976435 4500 Z 0.00272540 0.00620497 -0.44782517 0.43316113 -0.00000000 4501 9 H X -0.00000000 0.00000000 -0.00000000 -0.00000000 0.12232929 4502 Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.24572793 4503 Z 0.01147166 -0.01936313 -0.42871935 -0.41785536 -0.00000000 4504 10 H X -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.12232923 4505 Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.24572773 4506 Z -0.01147339 -0.01936194 0.42872178 -0.41785608 0.00000000 4507 11 C X 0.00000000 0.00000000 0.00000000 -0.00000000 0.00035456 4508 Y -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00102649 4509 Z 0.03579514 0.03636501 0.01005642 -0.00059249 0.00000000 4510 12 C X -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00035453 4511 Y 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00102646 4512 Z -0.03579177 0.03636832 -0.01005662 -0.00059255 -0.00000000 4513 13 H X 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00973381 4514 Y 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00183654 4515 Z -0.01529918 -0.01545071 0.02027498 -0.00330369 -0.00000000 4516 14 H X -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00973366 4517 Y -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00183654 4518 Z 0.01529757 -0.01545195 -0.02027489 -0.00330359 -0.00000000 4519 15 C X 0.00000000 0.00000000 0.00000000 0.00000000 -0.01381957 4520 Y -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00458581 4521 Z -0.10295238 -0.10294026 -0.00178769 0.00257769 -0.00000000 4522 16 C X 0.00000000 -0.00000000 0.00000000 0.00000000 -0.01381954 4523 Y -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00458579 4524 Z 0.10294285 -0.10294978 0.00178772 0.00257770 -0.00000000 4525 17 H X -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.04151527 4526 Y 0.00000000 0.00000000 -0.00000000 -0.00000000 0.01328204 4527 Z 0.42419428 0.42413980 0.02658592 -0.02006340 0.00000000 4528 18 H X -0.00000000 0.00000000 -0.00000000 -0.00000000 0.04151513 4529 Y -0.00000000 0.00000000 -0.00000000 -0.00000000 0.01328199 4530 Z -0.42415513 0.42417913 -0.02658622 -0.02006350 0.00000000 4531 19 H X 0.00000000 0.00000000 0.00000000 0.00000000 -0.03297254 4532 Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.05636946 4533 Z 0.41739985 0.41613545 -0.02683520 -0.00602304 0.00000000 4534 20 H X 0.00000000 -0.00000000 0.00000000 0.00000000 -0.03297246 4535 Y 0.00000000 -0.00000000 0.00000000 0.00000000 -0.05636930 4536 Z -0.41736125 0.41617399 0.02683561 -0.00602292 0.00000000 4537 4538 TRANS. SAYVETZ X 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000228 4539 Y -0.00000000 0.00000000 0.00000000 0.00000000 0.00000041 4540 Z 0.00000000 0.00000785 0.00000000 -0.00000176 0.00000000 4541 TOTAL 0.00000000 0.00000785 0.00000000 0.00000176 0.00000232 4542 4543 ROT. SAYVETZ X 0.00367084 -0.00000036 -0.01750043 0.00000214 -0.00000000 4544 Y -0.00434559 0.00000019 0.01218713 0.00000032 0.00000000 4545 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000062 4546 TOTAL 0.00568851 0.00000041 0.02132583 0.00000216 0.00000062 4547 4548 31 32 33 34 35 4549 FREQUENCY: 1104.86 1107.61 1107.77 1112.40 1199.63 4550 SYMMETRY: A A A A A 4551 REDUCED MASS: 1.44211 1.09008 1.09147 1.49853 1.35298 4552 IR INTENSITY: 0.21541 0.31354 0.00000 0.00000 0.03120 4553 4554 1 C X -0.02714137 -0.00000000 0.00000000 -0.05380751 -0.04587682 4555 Y 0.04735000 0.00000000 -0.00000000 0.01985838 -0.02839608 4556 Z 0.00000000 -0.00096854 -0.00199607 -0.00000000 0.00000000 4557 2 C X -0.02714223 -0.00000000 0.00000000 0.05380708 -0.04587671 4558 Y 0.04735029 0.00000000 -0.00000000 -0.01985759 -0.02839605 4559 Z 0.00000000 -0.00097061 0.00199511 0.00000000 0.00000000 4560 3 C X 0.01893114 0.00000000 0.00000000 -0.02690572 -0.04642714 4561 Y -0.02615666 -0.00000000 -0.00000000 0.02002920 0.02429641 4562 Z 0.00000000 -0.00305773 -0.00256377 0.00000000 -0.00000000 4563 4 C X 0.01893072 0.00000000 -0.00000000 0.02690603 -0.04642711 4564 Y -0.02615638 -0.00000000 0.00000000 -0.02002969 0.02429647 4565 Z 0.00000000 -0.00306031 0.00256067 -0.00000000 -0.00000000 4566 5 C X -0.00329412 -0.00000000 -0.00000000 0.01835681 0.07076939 4567 Y -0.04248348 -0.00000000 0.00000000 0.03894971 0.02024681 4568 Z -0.00000000 0.00311730 -0.00219248 -0.00000000 0.00000000 4569 6 C X -0.00329385 -0.00000000 -0.00000000 -0.01835686 0.07076929 4570 Y -0.04248284 -0.00000000 0.00000000 -0.03895035 0.02024677 4571 Z -0.00000000 0.00311506 0.00219562 0.00000000 0.00000000 4572 7 H X 0.16605102 0.00000000 -0.00000000 -0.05582190 -0.32898441 4573 Y 0.02515823 0.00000000 -0.00000000 0.01396222 -0.07121776 4574 Z -0.00000000 0.00490548 0.02504879 -0.00000000 0.00000000 4575 8 H X 0.16605037 0.00000000 -0.00000000 0.05582457 -0.32898440 4576 Y 0.02515851 0.00000000 -0.00000000 -0.01396189 -0.07121775 4577 Z -0.00000000 0.00493089 -0.02504382 0.00000000 0.00000000 4578 9 H X -0.00652925 0.00000000 -0.00000000 -0.02987913 0.40962982 4579 Y -0.04685412 -0.00000000 0.00000000 0.08613813 -0.24815718 4580 Z 0.00000000 0.00339238 -0.01705840 0.00000000 -0.00000000 4581 10 H X -0.00652973 -0.00000000 -0.00000000 0.02987888 0.40962951 4582 Y -0.04685275 -0.00000000 0.00000000 -0.08613872 -0.24815704 4583 Z 0.00000000 0.00337502 0.01706193 0.00000000 -0.00000000 4584 11 C X -0.02768123 -0.00000000 0.00000000 0.02350310 -0.00650597 4585 Y 0.04450991 0.00000000 -0.00000000 -0.04210376 0.00516233 4586 Z 0.00000000 -0.05826399 0.05869402 -0.00000000 0.00000000 4587 12 C X -0.02768085 -0.00000000 0.00000000 -0.02350353 -0.00650595 4588 Y 0.04450923 0.00000000 -0.00000000 0.04210447 0.00516232 4589 Z 0.00000000 -0.05820442 -0.05875315 -0.00000000 -0.00000000 4590 13 H X -0.28565681 -0.00000000 0.00000000 0.26648865 -0.02216070 4591 Y -0.01449956 -0.00000000 0.00000000 0.01469298 0.00021219 4592 Z -0.00000000 0.55317490 -0.55216217 0.00000000 -0.00000000 4593 14 H X -0.28565261 -0.00000000 0.00000000 -0.26649322 -0.02216065 4594 Y -0.01449935 -0.00000000 0.00000000 -0.01469324 0.00021218 4595 Z -0.00000000 0.55261422 0.55272333 0.00000000 0.00000000 4596 15 C X 0.06008607 0.00000000 -0.00000000 -0.07118642 0.02132050 4597 Y -0.03877582 -0.00000000 0.00000000 0.03512085 -0.00233292 4598 Z -0.00000000 0.00460667 -0.00469271 0.00000000 0.00000000 4599 16 C X 0.06008492 0.00000000 -0.00000000 0.07118737 0.02132054 4600 Y -0.03877526 -0.00000000 0.00000000 -0.03512147 -0.00233291 4601 Z -0.00000000 0.00460193 0.00469741 -0.00000000 -0.00000000 4602 17 H X -0.29006796 -0.00000000 0.00000000 0.28271998 -0.03296644 4603 Y -0.09436697 -0.00000000 0.00000000 0.09038339 -0.00986436 4604 Z -0.00000000 0.31411481 -0.31280349 0.00000000 -0.00000000 4605 18 H X -0.29006344 -0.00000000 0.00000000 -0.28272460 -0.03296646 4606 Y -0.09436552 -0.00000000 0.00000000 -0.09038488 -0.00986436 4607 Z -0.00000000 0.31379703 0.31312199 0.00000000 0.00000000 4608 19 H X 0.16735547 0.00000000 -0.00000000 -0.18500071 0.05449690 4609 Y 0.31577834 0.00000000 -0.00000000 -0.33701663 0.10307501 4610 Z 0.00000000 -0.22583962 0.22473008 -0.00000000 0.00000000 4611 20 H X 0.16735250 0.00000000 -0.00000000 0.18500336 0.05449696 4612 Y 0.31577294 0.00000000 -0.00000000 0.33702164 0.10307509 4613 Z 0.00000000 -0.22561151 -0.22495927 -0.00000000 -0.00000000 4614 4615 TRANS. SAYVETZ X 0.00000562 -0.00000000 -0.00000000 0.00000000 0.00000252 4616 Y -0.00000389 0.00000000 -0.00000000 -0.00000000 -0.00000233 4617 Z 0.00000000 0.00000158 0.00000000 0.00000000 -0.00000000 4618 TOTAL 0.00000683 0.00000158 0.00000000 0.00000000 0.00000344 4619 4620 ROT. SAYVETZ X 0.00000000 0.00000693 -0.01340439 -0.00000000 -0.00000000 4621 Y 0.00000000 0.00001155 -0.02172516 -0.00000000 0.00000000 4622 Z 0.00000018 -0.00000000 -0.00000000 0.01171728 0.00000011 4623 TOTAL 0.00000018 0.00001347 0.02552764 0.01171728 0.00000011 4624 4625 36 37 38 39 40 4626 FREQUENCY: 1256.51 1281.74 1296.04 1348.24 1395.13 4627 SYMMETRY: A A A A A 4628 REDUCED MASS: 1.23834 2.29237 2.83372 5.55804 1.41267 4629 IR INTENSITY: 0.00000 0.00058 0.00000 0.20093 0.00000 4630 4631 1 C X -0.06509513 0.12911575 -0.12778515 -0.03242438 0.01123087 4632 Y 0.00501379 0.03800682 -0.00333812 0.12557159 -0.08315203 4633 Z -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 4634 2 C X 0.06509438 0.12911609 0.12778518 -0.03242448 -0.01123081 4635 Y -0.00501416 0.03800671 0.00333829 0.12557139 0.08315256 4636 Z 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 4637 3 C X 0.02441879 -0.04807503 -0.05751513 -0.08346063 -0.01358019 4638 Y 0.03744968 0.00237214 0.03712391 -0.05425149 -0.00825394 4639 Z 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 4640 4 C X -0.02441846 -0.04807516 0.05751500 -0.08346084 0.01358005 4641 Y -0.03744957 0.00237186 -0.03712402 -0.05425162 0.00825367 4642 Z -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 4643 5 C X -0.00689889 0.01904176 0.06930512 0.06732173 -0.03680318 4644 Y 0.03093631 -0.05537763 -0.00219314 -0.04761790 0.01410238 4645 Z -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 4646 6 C X 0.00689872 0.01904180 -0.06930504 0.06732169 0.03680317 4647 Y -0.03093600 -0.05537774 0.00219306 -0.04761784 -0.01410254 4648 Z 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 4649 7 H X 0.41811644 -0.33555690 -0.10462545 0.15887493 0.37048054 4650 Y 0.18691447 -0.10651886 0.03315007 0.03358199 0.13294614 4651 Z -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 4652 8 H X -0.41811441 -0.33555898 0.10462581 0.15887591 -0.37048029 4653 Y -0.18691373 -0.10651991 -0.03314999 0.03358232 -0.13294635 4654 Z 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 4655 9 H X -0.30329453 -0.11770487 0.24163282 0.04382830 0.27044353 4656 Y 0.27699392 0.05719707 -0.13092004 -0.03062764 -0.24158777 4657 Z 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 4658 10 H X 0.30329533 -0.11770255 -0.24163318 0.04383000 -0.27044314 4659 Y -0.27699437 0.05719507 0.13092030 -0.03062899 0.24158724 4660 Z -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 4661 11 C X -0.02230100 -0.01863689 -0.03069656 0.03271386 0.02783336 4662 Y 0.02524957 0.03027818 0.04483220 -0.04371292 -0.04595838 4663 Z 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 4664 12 C X 0.02230107 -0.01863674 0.03069658 0.03271391 -0.02783319 4665 Y -0.02524969 0.03027799 -0.04483224 -0.04371297 0.04595811 4666 Z -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 4667 13 H X -0.11576701 -0.21170505 -0.22335819 0.05994402 -0.14259617 4668 Y 0.00778418 -0.00712660 0.00846831 -0.04206473 -0.09020016 4669 Z -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 4670 14 H X 0.11576814 -0.21170443 0.22335839 0.05994384 0.14259461 4671 Y -0.00778409 -0.00712671 -0.00846831 -0.04206483 0.09019948 4672 Z 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 4673 15 C X -0.00049186 -0.01836587 -0.01506753 -0.01253562 -0.00980240 4674 Y -0.00814382 -0.00509538 -0.01719475 0.02392846 0.03473337 4675 Z -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 4676 16 C X 0.00049200 -0.01836589 0.01506750 -0.01253570 0.00980234 4677 Y 0.00814382 -0.00509531 0.01719478 0.02392849 -0.03473311 4678 Z 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 4679 17 H X -0.05502858 -0.04959610 -0.09107884 0.10953289 0.14381900 4680 Y -0.01822759 -0.01250672 -0.03283339 0.04590414 0.06390032 4681 Z 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 4682 18 H X 0.05502873 -0.04959568 0.09107898 0.10953307 -0.14381809 4683 Y 0.01822761 -0.01250657 0.03283344 0.04590421 -0.06389987 4684 Z -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 4685 19 H X -0.00020060 -0.03651431 -0.01513794 -0.03419464 -0.02510851 4686 Y -0.00226570 -0.05230218 -0.00149771 -0.05344163 -0.02455487 4687 Z 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 4688 20 H X 0.00020088 -0.03651435 0.01513784 -0.03419479 0.02510832 4689 Y 0.00226609 -0.05230218 0.00149753 -0.05344182 0.02455463 4690 Z 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 4691 4692 TRANS. SAYVETZ X -0.00000000 0.00001036 0.00000000 0.00001734 0.00000000 4693 Y 0.00000000 -0.00000354 0.00000000 -0.00000472 -0.00000000 4694 Z 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 4695 TOTAL 0.00000000 0.00001095 0.00000000 0.00001797 0.00000000 4696 4697 ROT. SAYVETZ X -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 4698 Y -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 4699 Z 0.03887116 -0.00000127 -0.02923332 -0.00000074 -0.03101603 4700 TOTAL 0.03887116 0.00000127 0.02923332 0.00000074 0.03101603 4701 4702 41 42 43 44 45 4703 FREQUENCY: 1428.03 1432.07 1510.05 1569.61 1579.35 4704 SYMMETRY: A A A A A 4705 REDUCED MASS: 1.33758 1.26445 2.60552 1.30531 1.28974 4706 IR INTENSITY: 0.21102 0.00000 0.44682 0.00000 0.01619 4707 4708 1 C X 0.01070153 0.00266196 -0.00672166 -0.02664344 0.01667757 4709 Y 0.01391548 0.03351626 -0.08639135 0.02016951 0.03772183 4710 Z 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 4711 2 C X 0.01070149 -0.00266186 -0.00672174 0.02664378 0.01667713 4712 Y 0.01391622 -0.03351631 -0.08639097 -0.02016892 0.03772214 4713 Z -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 4714 3 C X -0.02756009 0.01528377 -0.07749735 -0.02474909 0.03449049 4715 Y 0.00262831 0.00927616 0.04473993 -0.01197626 0.00122099 4716 Z -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4717 4 C X -0.02755985 -0.01528410 -0.07749733 0.02474957 0.03449016 4718 Y 0.00262843 -0.00927601 0.04473983 0.01197625 0.00122080 4719 Z 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 4720 5 C X 0.02296054 0.00973728 0.09978561 0.00273157 -0.02027700 4721 Y -0.01414158 -0.01120758 -0.01008425 0.01548796 -0.02191878 4722 Z 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 4723 6 C X 0.02296078 -0.00973693 0.09978559 -0.00273192 -0.02027700 4724 Y -0.01414174 0.01120745 -0.01008413 -0.01548827 -0.02191851 4725 Z 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 4726 7 H X 0.00206852 -0.18074948 0.13611143 0.04495245 -0.11856490 4727 Y 0.01546726 -0.06267146 0.13966209 0.01383114 -0.05894523 4728 Z 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 4729 8 H X 0.00206506 0.18074942 0.13611094 -0.04495408 -0.11856430 4730 Y 0.01546602 0.06267178 0.13966182 -0.01383200 -0.05894510 4731 Z 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 4732 9 H X -0.02824703 -0.13167028 -0.19045088 0.03075886 -0.03976318 4733 Y 0.02903761 0.10540029 0.24425253 -0.00302674 -0.01385063 4734 Z -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 4735 10 H X -0.02824944 0.13166971 -0.19045114 -0.03075934 -0.03976262 4736 Y 0.02903964 -0.10539962 0.24425284 0.00302642 -0.01385075 4737 Z 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 4738 11 C X -0.01125916 0.00291565 -0.04212287 -0.08524026 -0.06892310 4739 Y 0.06327100 -0.05320212 -0.00090236 -0.02463591 -0.02870988 4740 Z 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 4741 12 C X -0.01125918 -0.00291582 -0.04212292 0.08523918 -0.06892442 4742 Y 0.06327048 0.05320299 -0.00090231 0.02463545 -0.02871025 4743 Z 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 4744 13 H X 0.48771199 -0.47014886 -0.04018880 0.18482297 0.22033834 4745 Y 0.18951869 -0.17276318 -0.00320796 0.03542285 0.03627801 4746 Z -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 4747 14 H X 0.48770610 0.47015513 -0.04018928 -0.18481964 0.22034131 4748 Y 0.18951672 0.17276571 -0.00320800 -0.03542234 0.03627862 4749 Z -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 4750 15 C X -0.01065397 0.01463522 0.02189886 0.00052219 -0.00838171 4751 Y -0.07189391 0.06714184 0.00791980 -0.01933265 -0.02266948 4752 Z 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 4753 16 C X -0.01065377 -0.01463533 0.02189891 -0.00052232 -0.00838172 4754 Y -0.07189315 -0.06714280 0.00791982 0.01933231 -0.02266981 4755 Z -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 4756 17 H X -0.26455321 0.23585175 0.08602453 0.36464760 0.36375157 4757 Y -0.12512546 0.11436113 0.02383511 0.05163533 0.04833165 4758 Z 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 4759 18 H X -0.26455064 -0.23585529 0.08602437 -0.36464189 0.36375717 4760 Y -0.12512418 -0.11436280 0.02383510 -0.05163455 0.04833241 4761 Z 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 4762 19 H X -0.00871724 0.01439940 0.06396148 0.14365388 0.12688630 4763 Y -0.03483649 0.03672856 0.12790736 0.42170661 0.39724720 4764 Z 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 4765 20 H X -0.00871702 -0.01439945 0.06396151 -0.14365191 0.12688851 4766 Y -0.03483599 -0.03672890 0.12790733 -0.42170042 0.39725373 4767 Z -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 4768 4769 TRANS. SAYVETZ X 0.00000316 0.00000000 0.00000310 0.00000000 0.00000201 4770 Y -0.00000271 -0.00000000 -0.00000085 0.00000000 0.00000033 4771 Z 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 4772 TOTAL 0.00000416 0.00000000 0.00000321 0.00000000 0.00000203 4773 4774 ROT. SAYVETZ X 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 4775 Y 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 4776 Z -0.00000055 0.04082673 -0.00000062 -0.00807045 0.00000011 4777 TOTAL 0.00000055 0.04082673 0.00000062 0.00807045 0.00000011 4778 4779 46 47 48 49 50 4780 FREQUENCY: 1636.51 1689.86 1735.40 1816.76 1817.98 4781 SYMMETRY: A A A A A 4782 REDUCED MASS: 2.50256 5.09259 5.66383 3.88875 3.86293 4783 IR INTENSITY: 0.36082 0.00000 0.00000 0.00000 0.03544 4784 4785 1 C X 0.10258341 0.01193993 -0.08092384 0.01054080 -0.02449562 4786 Y -0.02512434 0.13445271 0.00151277 0.02985690 -0.01417428 4787 Z -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 4788 2 C X 0.10258359 -0.01194012 0.08092359 -0.01054247 -0.02449492 4789 Y -0.02512463 -0.13445269 -0.00151273 -0.02985784 -0.01417227 4790 Z 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 4791 3 C X -0.07507090 -0.04843075 0.12685118 0.01686455 -0.00544509 4792 Y -0.04969421 -0.07374147 0.01739613 -0.01011684 0.00445374 4793 Z -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 4794 4 C X -0.07507119 0.04843069 -0.12685100 -0.01686492 -0.00544393 4795 Y -0.04969412 0.07374161 -0.01739594 0.01011716 0.00445306 4796 Z -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 4797 5 C X -0.04148127 -0.03198308 -0.10987200 -0.02039773 0.00978725 4798 Y 0.07198610 0.09134938 0.04252140 0.02120232 0.00013995 4799 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4800 6 C X -0.04148090 0.03198337 0.10987216 0.02039844 0.00978587 4801 Y 0.07198585 -0.09134960 -0.04252165 -0.02120236 0.00014137 4802 Z -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 4803 7 H X 0.28591767 0.12502502 -0.13906102 -0.00286320 0.00672564 4804 Y 0.07509889 -0.02075303 -0.08639068 -0.02109552 0.01131561 4805 Z -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 4806 8 H X 0.28591809 -0.12502518 0.13906017 0.00286360 0.00672543 4807 Y 0.07509934 0.02075315 0.08639057 0.02109630 0.01131418 4808 Z 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 4809 9 H X 0.23111135 0.14307449 0.08366959 0.01367463 -0.01841701 4810 Y -0.13848553 -0.03906034 -0.12547674 -0.00478475 0.02698570 4811 Z -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 4812 10 H X 0.23111104 -0.14307523 -0.08367035 -0.01367599 -0.01841611 4813 Y -0.13848519 0.03906097 0.12547713 0.00478665 0.02698538 4814 Z -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 4815 11 C X -0.02354564 -0.01370254 -0.02146281 0.10911919 0.11343634 4816 Y 0.01240770 0.00428176 -0.00421967 0.07138679 0.07077273 4817 Z -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 4818 12 C X -0.02354562 0.01370252 0.02146282 -0.10911158 0.11344369 4819 Y 0.01240765 -0.00428180 0.00421966 -0.07138202 0.07077752 4820 Z 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 4821 13 H X -0.01686698 -0.07403345 0.02498683 -0.14526742 -0.14182025 4822 Y 0.01745612 -0.01190209 0.00640090 0.02848321 0.02757698 4823 Z 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 4824 14 H X -0.01686667 0.07403356 -0.02498674 0.14525798 -0.14183010 4825 Y 0.01745615 0.01190209 -0.00640090 -0.02848129 0.02757883 4826 Z -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 4827 15 C X -0.01132049 0.02473097 0.00790210 -0.09254958 -0.09395695 4828 Y -0.01302208 0.01721130 0.00522821 -0.07666162 -0.07724456 4829 Z -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 4830 16 C X -0.01132053 -0.02473093 -0.00790208 0.09254326 -0.09396317 4831 Y -0.01302212 -0.01721127 -0.00522820 0.07665641 -0.07724970 4832 Z 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 4833 17 H X 0.06346095 -0.10712895 -0.02278684 0.19720225 0.20052956 4834 Y -0.00084257 -0.00347851 0.00159737 -0.04706451 -0.04719916 4835 Z -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 4836 18 H X 0.06346138 0.10712895 0.02278683 -0.19718879 0.20054284 4837 Y -0.00084253 0.00347853 -0.00159735 0.04706131 -0.04720230 4838 Z 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 4839 19 H X 0.01784405 -0.00271975 0.00374681 -0.03744874 -0.03900305 4840 Y 0.08781649 -0.08074605 -0.01179029 0.17262877 0.17243609 4841 Z -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 4842 20 H X 0.01784415 0.00271978 -0.00374679 0.03744613 -0.03900557 4843 Y 0.08781689 0.08074604 0.01179026 -0.17261715 0.17244767 4844 Z -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 4845 4846 TRANS. SAYVETZ X 0.00000042 0.00000000 -0.00000000 -0.00000000 -0.00000156 4847 Y 0.00000004 0.00000000 -0.00000000 0.00000000 0.00000070 4848 Z 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 4849 TOTAL 0.00000042 0.00000000 0.00000000 0.00000000 0.00000171 4850 4851 ROT. SAYVETZ X 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 4852 Y -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 4853 Z -0.00000048 0.00482963 0.02201597 0.01947551 -0.00000051 4854 TOTAL 0.00000048 0.00482963 0.02201597 0.01947551 0.00000051 4855 4856 51 52 53 54 55 4857 FREQUENCY: 3394.75 3395.47 3433.64 3433.69 3448.46 4858 SYMMETRY: A A A A A 4859 REDUCED MASS: 1.06299 1.06294 1.09787 1.09789 1.09193 4860 IR INTENSITY: 2.33422 0.00000 0.08836 0.00000 0.02923 4861 4862 1 C X 0.00001409 -0.00004547 -0.00159362 0.00158300 0.00218606 4863 Y -0.00014421 0.00013251 0.00041147 -0.00036520 0.00112086 4864 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4865 2 C X 0.00001408 0.00004547 -0.00159083 -0.00158580 0.00218603 4866 Y -0.00014420 -0.00013252 0.00041082 0.00036593 0.00112082 4867 Z -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 4868 3 C X 0.00009430 0.00009850 0.00081113 -0.00093116 0.01774561 4869 Y -0.00080279 0.00035185 -0.00230825 0.00251649 -0.05148508 4870 Z 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 4871 4 C X 0.00009430 -0.00009849 0.00080949 0.00093260 0.01774536 4872 Y -0.00080278 -0.00035188 -0.00230382 -0.00252059 -0.05148434 4873 Z -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 4874 5 C X 0.00067033 0.00041466 0.00003540 -0.00049407 0.01225983 4875 Y 0.00097905 0.00084155 0.00069834 -0.00038274 0.01932775 4876 Z 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 4877 6 C X 0.00067035 -0.00041463 0.00003453 0.00049414 0.01225969 4878 Y 0.00097908 -0.00084151 0.00069766 0.00038397 0.01932755 4879 Z 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 4880 7 H X -0.00297316 0.00081727 -0.00850068 0.00973150 -0.21259645 4881 Y 0.00916032 -0.00277910 0.02660023 -0.02949997 0.57900465 4882 Z 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 4883 8 H X -0.00297313 -0.00081740 -0.00848357 -0.00974659 -0.21259347 4884 Y 0.00916022 0.00277952 0.02654833 0.02954716 0.57899636 4885 Z 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 4886 9 H X -0.00658524 -0.00411484 -0.00465505 0.00322169 -0.16976984 4887 Y -0.00889960 -0.00585330 -0.00598213 0.00440292 -0.21012696 4888 Z -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 4889 10 H X -0.00658539 0.00411456 -0.00464935 -0.00322995 -0.16976797 4890 Y -0.00889982 0.00585293 -0.00597434 -0.00441354 -0.21012466 4891 Z 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 4892 11 C X 0.00793175 0.00788679 0.00960065 0.00965074 -0.00044837 4893 Y -0.01092550 -0.01082397 -0.05765724 -0.05780033 0.00280263 4894 Z -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 4895 12 C X 0.00793206 -0.00788647 0.00961765 -0.00963379 -0.00044838 4896 Y -0.01092594 0.01082355 -0.05775907 0.05769857 0.00280264 4897 Z -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 4898 13 H X -0.03977218 -0.03941336 -0.14715156 -0.14752800 0.00619136 4899 Y 0.17404800 0.17206742 0.62983585 0.63145519 -0.03004267 4900 Z -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 4901 14 H X -0.03977378 0.03941183 -0.14741150 0.14726831 0.00619137 4902 Y 0.17405496 -0.17206068 0.63094831 -0.63034355 -0.03004273 4903 Z -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 4904 15 C X -0.03622728 -0.03627166 0.01032456 0.01018533 0.00033275 4905 Y -0.02938918 -0.02937012 0.01385122 0.01378764 -0.00026130 4906 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4907 16 C X -0.03622871 0.03627022 0.01034252 -0.01016712 0.00033274 4908 Y -0.02939034 0.02936895 0.01387552 -0.01376320 -0.00026130 4909 Z -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 4910 17 H X -0.07948417 -0.07956485 0.02777724 0.02754653 0.00066189 4911 Y 0.44814957 0.44868935 -0.14445663 -0.14314306 -0.00132130 4912 Z -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 4913 18 H X -0.07948731 0.07956170 0.02782579 -0.02749752 0.00066188 4914 Y 0.44816731 -0.44867160 -0.14470892 0.14288821 -0.00132127 4915 Z 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 4916 19 H X 0.45645258 0.45685575 -0.09585363 -0.09420943 -0.00640871 4917 Y -0.14282015 -0.14305116 0.02987264 0.02934766 0.00177311 4918 Z -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 4919 20 H X 0.45647061 -0.45683764 -0.09601972 0.09404037 -0.00640864 4920 Y -0.14282579 0.14304550 0.02992438 -0.02929498 0.00177309 4921 Z -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 4922 4923 TRANS. SAYVETZ X -0.00000021 0.00000000 -0.00000117 -0.00000000 0.00000010 4924 Y -0.00000025 -0.00000000 0.00000069 0.00000000 0.00000028 4925 Z -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 4926 TOTAL 0.00000033 0.00000000 0.00000136 0.00000000 0.00000030 4927 4928 ROT. SAYVETZ X -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 4929 Y -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 4930 Z -0.00000002 0.00130424 -0.00000218 0.00245633 0.00000005 4931 TOTAL 0.00000002 0.00130424 0.00000218 0.00245633 0.00000005 4932 4933 56 57 58 59 60 4934 FREQUENCY: 3451.95 3471.76 3474.72 3546.78 3546.79 4935 SYMMETRY: A A A A A 4936 REDUCED MASS: 1.09194 1.09794 1.09875 1.11819 1.11818 4937 IR INTENSITY: 0.00000 0.13053 0.00000 0.00083 0.00000 4938 4939 1 C X -0.00161523 0.00003284 0.00207555 -0.00031310 0.00031649 4940 Y -0.00257608 0.00374378 -0.00145971 -0.00015031 0.00015840 4941 Z -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 4942 2 C X 0.00161526 0.00003290 -0.00207555 -0.00031250 -0.00031708 4943 Y 0.00257609 0.00374375 0.00145979 -0.00015002 -0.00015869 4944 Z -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 4945 3 C X -0.01812143 0.01139890 0.01097012 0.00001286 0.00007112 4946 Y 0.05157356 -0.02264495 -0.02280028 0.00004691 -0.00009645 4947 Z -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 4948 4 C X 0.01812166 0.01139919 -0.01096988 0.00001299 -0.00007110 4949 Y -0.05157422 -0.02264559 0.02279981 0.00004673 0.00009654 4950 Z -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 4951 5 C X -0.01229974 -0.03610825 -0.03622428 -0.00019523 -0.00030027 4952 Y -0.01864653 -0.04209695 -0.04247256 -0.00024656 -0.00034409 4953 Z -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4954 6 C X 0.01229998 -0.03610907 0.03622341 -0.00019579 0.00029990 4955 Y 0.01864687 -0.04209791 0.04247155 -0.00024721 0.00034362 4956 Z -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 4957 7 H X 0.21347607 -0.09386032 -0.09186252 0.00011984 -0.00027814 4958 Y -0.58025788 0.25067077 0.24706682 -0.00000707 0.00068396 4959 Z 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 4960 8 H X -0.21347886 -0.09386291 0.09186057 0.00011932 0.00027837 4961 Y 0.58026531 0.25067772 -0.24706155 -0.00000579 -0.00068397 4962 Z -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 4963 9 H X 0.16829912 0.39064962 0.39135911 0.00288850 0.00387480 4964 Y 0.20700752 0.47677737 0.47803322 0.00407332 0.00521750 4965 Z -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 4966 10 H X -0.16830221 0.39065847 -0.39134970 0.00289578 -0.00386933 4967 Y -0.20701136 0.47678825 -0.47802178 0.00408313 -0.00520980 4968 Z -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 4969 11 C X -0.00051482 -0.00016628 0.00008473 0.00068975 0.00069007 4970 Y 0.00253800 -0.00006823 -0.00098131 -0.00314823 -0.00316965 4971 Z 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 4972 12 C X 0.00051481 -0.00016628 -0.00008474 0.00069105 -0.00068877 4973 Y -0.00253795 -0.00006827 0.00098130 -0.00315420 0.00316371 4974 Z 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 4975 13 H X 0.00655140 0.00139083 -0.00079191 -0.00658107 -0.00661994 4976 Y -0.02891022 -0.00275932 0.00827379 0.03650794 0.03669376 4977 Z 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 4978 14 H X -0.00655129 0.00139079 0.00079192 -0.00659353 0.00660753 4979 Y 0.02890967 -0.00275902 -0.00827373 0.03657699 -0.03662490 4980 Z -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 4981 15 C X -0.00068132 -0.00074885 -0.00071563 0.04396297 0.04404078 4982 Y -0.00037589 0.00021224 0.00045613 -0.05037728 -0.05046954 4983 Z 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 4984 16 C X 0.00068132 -0.00074886 0.00071561 0.04404587 -0.04395788 4985 Y 0.00037589 0.00021225 -0.00045612 -0.05047228 0.05037454 4986 Z 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 4987 17 H X -0.00141743 -0.00132740 -0.00083981 -0.07784763 -0.07799725 4988 Y 0.00552796 0.00233581 -0.00041673 0.46832856 0.46923553 4989 Z 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 4990 18 H X 0.00141744 -0.00132742 0.00083978 -0.07799443 0.07785044 4991 Y -0.00552795 0.00233580 0.00041677 0.46921176 -0.46835233 4992 Z 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 4993 19 H X 0.00547855 0.00786203 0.00853186 -0.44435954 -0.44515543 4994 Y -0.00181229 -0.00244476 -0.00240594 0.13258071 0.13280826 4995 Z -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 4996 20 H X -0.00547864 0.00786220 -0.00853165 -0.44519747 0.44431747 4997 Y 0.00181232 -0.00244480 0.00240587 0.13283069 -0.13255825 4998 Z 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 4999 5000 TRANS. SAYVETZ X -0.00000000 -0.00000049 0.00000000 0.00000002 0.00000000 5001 Y 0.00000000 -0.00000095 -0.00000000 -0.00000047 -0.00000000 5002 Z 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 5003 TOTAL 0.00000000 0.00000107 0.00000000 0.00000047 0.00000000 5004 5005 ROT. SAYVETZ X -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 5006 Y -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 5007 Z -0.00084862 0.00000007 -0.00132464 -0.00000282 0.00297695 5008 TOTAL 0.00084862 0.00000007 0.00132464 0.00000282 0.00297695 5009 5010 REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939). 5011 5012 NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO 5013 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) 5014 5015 MODE FREQ(CM**-1) SYMMETRY RED. MASS IR INTENS. 5016 1 28.332 A 4.490025 0.000000 5017 2 23.634 A 3.185077 0.000000 5018 3 9.147 A 4.670680 0.000000 5019 4 0.003 A 6.503952 0.000000 5020 5 0.002 A 6.503909 0.000000 5021 6 0.001 A 6.503911 0.000000 5022 7 47.871 A 3.182973 0.000702 5023 8 81.183 A 2.511145 0.000000 5024 9 152.297 A 2.120399 0.008077 5025 10 183.707 A 3.413712 0.006321 5026 11 266.069 A 3.239193 0.000000 5027 12 300.254 A 2.337013 0.000000 5028 13 407.106 A 4.825311 0.000000 5029 14 422.258 A 3.013007 0.002201 5030 15 467.260 A 2.234826 0.139819 5031 16 491.202 A 3.284418 0.045943 5032 17 580.255 A 2.839985 0.000000 5033 18 656.605 A 2.061838 0.000000 5034 19 669.766 A 6.907343 0.000000 5035 20 705.494 A 1.471875 0.011507 5036 21 736.569 A 3.172167 0.104884 5037 22 809.793 A 3.284932 0.000000 5038 23 862.579 A 4.432485 0.000000 5039 24 891.166 A 1.258806 0.000000 5040 25 894.222 A 1.715269 0.619935 5041 26 979.888 A 1.364639 0.000000 5042 27 979.989 A 1.367222 0.859195 5043 28 1015.163 A 1.264479 0.000000 5044 29 1033.905 A 1.337295 0.000324 5045 30 1069.067 A 2.864363 0.007206 5046 31 1104.864 A 1.442105 0.215411 5047 32 1107.614 A 1.090082 0.313539 5048 33 1107.768 A 1.091469 0.000000 5049 34 1112.397 A 1.498528 0.000000 5050 35 1199.631 A 1.352979 0.031203 5051 36 1256.508 A 1.238339 0.000000 5052 37 1281.738 A 2.292372 0.000585 5053 38 1296.040 A 2.833716 0.000000 5054 39 1348.241 A 5.558038 0.200928 5055 40 1395.133 A 1.412669 0.000000 5056 41 1428.028 A 1.337581 0.211023 5057 42 1432.075 A 1.264452 0.000000 5058 43 1510.052 A 2.605521 0.446823 5059 44 1569.611 A 1.305313 0.000000 5060 45 1579.346 A 1.289740 0.016193 5061 46 1636.507 A 2.502560 0.360818 5062 47 1689.860 A 5.092593 0.000000 5063 48 1735.404 A 5.663835 0.000000 5064 49 1816.764 A 3.888752 0.000000 5065 50 1817.982 A 3.862933 0.035437 5066 51 3394.750 A 1.062990 2.334222 5067 52 3395.465 A 1.062939 0.000000 5068 53 3433.643 A 1.097869 0.088357 5069 54 3433.687 A 1.097891 0.000000 5070 55 3448.460 A 1.091933 0.029231 5071 56 3451.950 A 1.091935 0.000000 5072 57 3471.758 A 1.097941 0.130527 5073 58 3474.718 A 1.098754 0.000000 5074 59 3546.776 A 1.118194 0.000829 5075 60 3546.788 A 1.118180 0.000000 5076 5077 ------------------------------- 5078 THERMOCHEMISTRY AT T= 298.15 K 5079 ------------------------------- 5080 5081 USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS. 5082 P= 1.01325E+05 PASCAL. 5083 ALL FREQUENCIES ARE SCALED BY 1.00000 5084 THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2) 5085 390.81900 2631.73138 3022.55038 5086 THE ROTATIONAL SYMMETRY NUMBER IS 1.0 5087 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 5088 4.61361 0.68513 0.59655 5089 7 - 60 VIBRATIONAL MODES ARE USED IN THERMOCHEMISTRY. 5090 THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 5091 0.177076 HARTREE/MOLECULE 38863.612529 CM**-1/MOLECULE 5092 111.116756 KCAL/MOL 464.912506 KJ/MOL 5093 5094 Q LN Q 5095 ELEC. 1.00000E+00 0.000000 5096 TRANS. 5.83124E+07 17.881325 5097 ROT. 6.31156E+05 13.355309 5098 VIB. 2.05744E+02 5.326631 5099 TOT. 7.57224E+15 36.563265 5100 5101 E H G CV CP S 5102 KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K 5103 ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 5104 TRANS. 3.718 6.197 -44.327 12.472 20.786 169.459 5105 ROT. 3.718 3.718 -33.107 12.472 12.472 123.513 5106 VIB. 480.807 480.807 451.708 115.499 115.499 97.598 5107 TOTAL 488.244 490.723 374.274 140.442 148.756 390.570 5108 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 15894.530 J/MOL 5109 5110 E H G CV CP S 5111 KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K 5112 ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 5113 TRANS. 0.889 1.481 -10.594 2.981 4.968 40.502 5114 ROT. 0.889 0.889 -7.913 2.981 2.981 29.520 5115 VIB. 114.916 114.916 107.961 27.605 27.605 23.327 5116 TOTAL 116.693 117.286 89.454 33.566 35.554 93.348 5117 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 3798.884 CAL/MOL 5118 5119 ******************************************************* 5120 * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES * 5121 * THE VIBRATIONAL ANALYSIS IS NOT VALID !!! * 5122 ******************************************************* 5123 ......END OF NORMAL COORDINATE ANALYSIS...... 5124 CPU 0: STEP CPU TIME= 0.16 TOTAL CPU TIME= 390.0 ( 6.5 MIN) 5125 TOTAL WALL CLOCK TIME= 388.8 SECONDS, CPU UTILIZATION IS 100.30% 5126 5127 AN AIMPAC INPUT FILE IS BEING WRITTEN TO FILE 7 5128 5129 38326380 WORDS OF DYNAMIC MEMORY USED 5130 EXECUTION OF GAMESS TERMINATED NORMALLY Mon Aug 5 13:01:48 2019 5131 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. 5132Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL 5133Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL 5134 5135 ---------------------------------------- 5136 CPU timing information for all processes 5137 ======================================== 5138 0: 385.898 + 4.225 = 390.124 5139 1: 375.205 + 3.359 = 378.564 5140 2: 383.353 + 3.478 = 386.832 5141 3: 382.119 + 3.664 = 385.784 5142 ---------------------------------------- 5143Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL 5144Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL 5145 ddikick.x: exited gracefully. 5146unset echo 5147----- accounting info ----- 5148Files used on the master node jordan-wkst2 were: 5149-rw-r--r-- 1 shiv users 1534 Aug 5 12:55 /tmp/dvb_ir.F05 5150-rw-r--r-- 1 shiv users 68812800 Aug 5 13:01 /tmp/dvb_ir.F10 5151-rw-r--r-- 1 shiv users 878880 Aug 5 13:00 /tmp/dvb_ir.F18 5152-rw-r--r-- 1 shiv users 3486640 Aug 5 13:00 /tmp/dvb_ir.F22 5153-rw-r--r-- 1 shiv users 3486640 Aug 5 13:00 /tmp/dvb_ir.F22.001 5154-rw-r--r-- 1 shiv users 3486640 Aug 5 13:00 /tmp/dvb_ir.F22.002 5155-rw-r--r-- 1 shiv users 3486640 Aug 5 13:00 /tmp/dvb_ir.F22.003 5156ls: No match. 5157ls: No match. 5158ls: No match. 5159Mon 05 Aug 2019 01:01:51 PM EDT 51600.165u 0.066s 6:32.15 0.0% 0+0k 0+8io 0pf+0w 5161