1----- GAMESS execution script 'rungms' ----- 2This job is running on host jordan-wkst2 3under operating system Linux at Mon 05 Aug 2019 01:02:00 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_td.inp to your run's scratch directory... 10cp dvb_td.inp /tmp/dvb_td.F05 11unset echo 12 13Assuming a single but multicore node. 14 15/opt/gamess/ddikick.x /opt/gamess/gamess.00.x dvb_td -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_td 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 13:02:00 2019 102 103 ECHO OF THE FIRST FEW INPUT CARDS - 104 INPUT CARD> $CONTRL COORD=PRINAXIS SCFTYP=RHF DFTTYP=B3LYP TDDFT=EXCITE 105 INPUT CARD> AIMPAC=.t. $END 106 INPUT CARD> $SYSTEM TIMLIM=3000 MWORDS=50 $END 107 INPUT CARD> $BASIS GBASIS=N21 ngauss=3 NDFUNC=1 $END 108 INPUT CARD> $TDDFT NSTATE=10 $END 109 INPUT CARD> $DATA 110 INPUT CARD>divinylbenzene 111 INPUT CARD> cnh 2 112 INPUT CARD> 113 INPUT CARD> C 6.0 -1.4152533224 0.2302217854 0.0000000000 114 INPUT CARD> C 6.0 1.4152533224 -0.2302217854 0.0000000000 115 INPUT CARD> C 6.0 -0.4951331558 1.3144608674 0.0000000000 116 INPUT CARD> C 6.0 0.4951331558 -1.3144608674 0.0000000000 117 INPUT CARD> C 6.0 0.8894090436 1.0909493743 0.0000000000 118 INPUT CARD> C 6.0 -0.8894090436 -1.0909493743 0.0000000000 119 INPUT CARD> H 1.0 -0.8795511985 2.3437343748 0.0000000000 120 INPUT CARD> H 1.0 0.8795511985 -2.3437343748 0.0000000000 121 INPUT CARD> H 1.0 1.5779041557 1.9450061275 0.0000000000 122 INPUT CARD> H 1.0 -1.5779041557 -1.9450061275 0.0000000000 123 INPUT CARD> C 6.0 2.8845844962 -0.5210893778 0.0000000000 124 INPUT CARD> C 6.0 -2.8845844962 0.5210893778 0.0000000000 125 INPUT CARD> H 1.0 3.1403356810 -1.5919605685 0.0000000000 126 INPUT CARD> H 1.0 -3.1403356810 1.5919605685 0.0000000000 127 INPUT CARD> C 6.0 3.8800428103 0.3822535424 0.0000000000 128 INPUT CARD> C 6.0 -3.8800428103 -0.3822535424 0.0000000000 129 INPUT CARD> H 1.0 3.6946765858 1.4624389570 0.0000000000 130 INPUT CARD> H 1.0 -3.6946765858 -1.4624389570 0.0000000000 131 INPUT CARD> H 1.0 4.9316453546 0.0711049543 0.0000000000 132 INPUT CARD> H 1.0 -4.9316453546 -0.0711049543 0.0000000000 133 INPUT CARD> $END 134 INPUT CARD> 135 50000000 WORDS OF MEMORY AVAILABLE 136 137 BASIS OPTIONS 138 ------------- 139 GBASIS=N21 IGAUSS= 3 POLAR=COMMON 140 NDFUNC= 1 NFFUNC= 0 DIFFSP= F 141 NPFUNC= 0 DIFFS= F BASNAM= 142 143 144 RUN TITLE 145 --------- 146 divinylbenzene 147 148 THE POINT GROUP OF THE MOLECULE IS CNH 149 THE ORDER OF THE PRINCIPAL AXIS IS 2 150 151 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) 152 IXX= 109.440 IYY= 736.960 IZZ= 846.400 153 154 ATOM ATOMIC COORDINATES (BOHR) 155 CHARGE X Y Z 156 C 6.0 2.6723873767 -0.4474975755 0.0000000000 157 C 6.0 -2.6723873767 0.4474975755 0.0000000000 158 C 6.0 0.9240960654 -2.4882983238 0.0000000000 159 C 6.0 -0.9240960654 2.4882983238 0.0000000000 160 C 6.0 -1.6903153450 -2.0537513083 0.0000000000 161 C 6.0 1.6903153450 2.0537513083 0.0000000000 162 H 1.0 1.6414811999 -4.4367028535 0.0000000000 163 H 1.0 -1.6414811999 4.4367028535 0.0000000000 164 H 1.0 -2.9988792133 -3.6616122240 0.0000000000 165 H 1.0 2.9988792133 3.6616122240 0.0000000000 166 C 6.0 -5.4464326291 1.0100734457 0.0000000000 167 C 6.0 5.4464326291 -1.0100734457 0.0000000000 168 H 1.0 -5.9203094679 3.0359538093 0.0000000000 169 H 1.0 5.9203094679 -3.0359538093 0.0000000000 170 C 6.0 -7.3354999945 -0.6882242783 0.0000000000 171 C 6.0 7.3354999945 0.6882242783 0.0000000000 172 H 1.0 -6.9947119163 -2.7310867941 0.0000000000 173 H 1.0 6.9947119163 2.7310867941 0.0000000000 174 H 1.0 -9.3199827904 -0.0909969393 0.0000000000 175 H 1.0 9.3199827904 0.0909969393 0.0000000000 176 177 INTERNUCLEAR DISTANCES (ANGS.) 178 ------------------------------ 179 180 1 C 2 C 3 C 4 C 5 C 181 182 1 C 0.0000000 2.8677127 * 1.4220392 * 2.4567501 * 2.4601465 * 183 2 C 2.8677127 * 0.0000000 2.4567501 * 1.4220392 * 1.4219724 * 184 3 C 1.4220392 * 2.4567501 * 0.0000000 2.8092449 * 1.4024673 * 185 4 C 2.4567501 * 1.4220392 * 2.8092449 * 0.0000000 2.4375094 * 186 5 C 2.4601465 * 1.4219724 * 1.4024673 * 2.4375094 * 0.0000000 187 6 C 1.4219724 * 2.4601465 * 2.4375094 * 1.4024673 * 2.8151156 * 188 7 H 2.1803468 * 3.4483878 1.0987180 * 3.9079598 2.1676463 * 189 8 H 3.4483878 2.1803468 * 3.9079598 1.0987180 * 3.4346979 190 9 H 3.4495619 2.1813005 * 2.1668113 * 3.4346060 1.0970134 * 191 10 H 2.1813005 * 3.4495619 3.4346060 2.1668113 * 3.9121171 192 11 C 4.3649827 1.4978445 * 3.8460026 2.5177204 * 2.5650329 * 193 12 C 1.4978445 * 4.3649827 2.5177204 * 3.8460026 3.8167745 194 13 H 4.9064997 2.1977811 * 4.6544515 2.6597185 * 3.5020960 195 14 H 2.1977811 * 4.9064997 2.6597185 * 4.6544515 4.0607702 196 15 C 5.2974782 2.5397467 * 4.4733852 3.7863509 3.0734574 197 16 C 2.5397467 * 5.2974782 3.7863509 4.4733852 4.9917930 198 17 H 5.2564002 2.8391673 * 4.1924221 4.2365376 2.8297580 * 199 18 H 2.8391673 * 5.2564002 4.2365376 4.1924221 5.2472500 200 19 H 6.3488929 3.5292791 5.5673925 4.6478418 4.1689036 201 20 H 3.5292791 6.3488929 4.6478418 5.5673925 5.9359114 202 203 6 C 7 H 8 H 9 H 10 H 204 205 1 C 1.4219724 * 2.1803468 * 3.4483878 3.4495619 2.1813005 * 206 2 C 2.4601465 * 3.4483878 2.1803468 * 2.1813005 * 3.4495619 207 3 C 2.4375094 * 1.0987180 * 3.9079598 2.1668113 * 3.4346060 208 4 C 1.4024673 * 3.9079598 1.0987180 * 3.4346060 2.1668113 * 209 5 C 2.8151156 * 2.1676463 * 3.4346979 1.0970134 * 3.9121171 210 6 C 0.0000000 3.4346979 2.1676463 * 3.9121171 1.0970134 * 211 7 H 3.4346979 0.0000000 5.0066760 2.4895925 * 4.3452263 212 8 H 2.1676463 * 5.0066760 0.0000000 4.3452263 2.4895925 * 213 9 H 3.9121171 2.4895925 * 4.3452263 0.0000000 5.0091238 214 10 H 1.0970134 * 4.3452263 2.4895925 * 5.0091238 0.0000000 215 11 C 3.8167745 4.7303206 2.7096482 * 2.7908853 * 4.6841588 216 12 C 2.5650329 * 2.7096482 * 4.7303206 4.6841588 2.7908853 * 217 13 H 4.0607702 5.6257609 2.3825009 * 3.8666944 4.7314298 218 14 H 3.5020960 2.3825009 * 5.6257609 4.7314298 3.8666944 219 15 C 4.9917930 5.1479260 4.0538821 2.7824518 * 5.9334073 220 16 C 3.0734574 4.0538821 5.1479260 5.9334073 2.7824518 * 221 17 H 5.2472500 4.6583518 4.7341194 2.1710819 * 6.2778013 222 18 H 2.8297580 * 4.7341194 4.6583518 6.2778013 2.1710819 * 223 19 H 5.9359114 6.2397796 4.7170877 3.8417555 6.8146121 224 20 H 4.1689036 4.7170877 6.2397796 6.8146121 3.8417555 225 226 11 C 12 C 13 H 14 H 15 C 227 228 1 C 4.3649827 1.4978445 * 4.9064997 2.1977811 * 5.2974782 229 2 C 1.4978445 * 4.3649827 2.1977811 * 4.9064997 2.5397467 * 230 3 C 3.8460026 2.5177204 * 4.6544515 2.6597185 * 4.4733852 231 4 C 2.5177204 * 3.8460026 2.6597185 * 4.6544515 3.7863509 232 5 C 2.5650329 * 3.8167745 3.5020960 4.0607702 3.0734574 233 6 C 3.8167745 2.5650329 * 4.0607702 3.5020960 4.9917930 234 7 H 4.7303206 2.7096482 * 5.6257609 2.3825009 * 5.1479260 235 8 H 2.7096482 * 4.7303206 2.3825009 * 5.6257609 4.0538821 236 9 H 2.7908853 * 4.6841588 3.8666944 4.7314298 2.7824518 * 237 10 H 4.6841588 2.7908853 * 4.7314298 3.8666944 5.9334073 238 11 C 0.0000000 5.8625462 1.1009876 * 6.3847195 1.3442342 * 239 12 C 5.8625462 0.0000000 6.3847195 1.1009876 * 6.7660519 240 13 H 1.1009876 * 6.3847195 0.0000000 7.0416040 2.1082429 * 241 14 H 6.3847195 1.1009876 * 7.0416040 0.0000000 7.1238406 242 15 C 1.3442342 * 6.7660519 2.1082429 * 7.1238406 0.0000000 243 16 C 6.7660519 1.3442342 * 7.1238406 2.1082429 * 7.7976535 244 17 H 2.1425765 * 6.6462633 3.1042955 6.8362394 1.0959750 * 245 18 H 6.6462633 2.1425765 * 6.8362394 3.1042955 7.7961057 246 19 H 2.1309980 * 7.8291721 2.4442948 * 8.2140051 1.0966683 * 247 20 H 7.8291721 2.1309980 * 8.2140051 2.4442948 * 8.8233430 248 249 16 C 17 H 18 H 19 H 20 H 250 251 1 C 2.5397467 * 5.2564002 2.8391673 * 6.3488929 3.5292791 252 2 C 5.2974782 2.8391673 * 5.2564002 3.5292791 6.3488929 253 3 C 3.7863509 4.1924221 4.2365376 5.5673925 4.6478418 254 4 C 4.4733852 4.2365376 4.1924221 4.6478418 5.5673925 255 5 C 4.9917930 2.8297580 * 5.2472500 4.1689036 5.9359114 256 6 C 3.0734574 5.2472500 2.8297580 * 5.9359114 4.1689036 257 7 H 4.0538821 4.6583518 4.7341194 6.2397796 4.7170877 258 8 H 5.1479260 4.7341194 4.6583518 4.7170877 6.2397796 259 9 H 5.9334073 2.1710819 * 6.2778013 3.8417555 6.8146121 260 10 H 2.7824518 * 6.2778013 2.1710819 * 6.8146121 3.8417555 261 11 C 6.7660519 2.1425765 * 6.6462633 2.1309980 * 7.8291721 262 12 C 1.3442342 * 6.6462633 2.1425765 * 7.8291721 2.1309980 * 263 13 H 7.1238406 3.1042955 6.8362394 2.4442948 * 8.2140051 264 14 H 2.1082429 * 6.8362394 3.1042955 8.2140051 2.4442948 * 265 15 C 7.7976535 1.0959750 * 7.7961057 1.0966683 * 8.8233430 266 16 C 0.0000000 7.7961057 1.0959750 * 8.8233430 1.0966683 * 267 17 H 7.7961057 0.0000000 7.9471662 1.8616933 * 8.7615745 268 18 H 1.0959750 * 7.9471662 0.0000000 8.7615745 1.8616933 * 269 19 H 8.8233430 1.8616933 * 8.7615745 0.0000000 9.8643159 270 20 H 1.0966683 * 8.7615745 1.8616933 * 9.8643159 0.0000000 271 272 * ... LESS THAN 3.000 273 274 275 ATOMIC BASIS SET 276 ---------------- 277 THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED 278 THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY 279 280 SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) 281 282 C 283 284 4 S 1 172.2560000 0.061766907377 285 4 S 2 25.9109000 0.358794042852 286 4 S 3 5.5333500 0.700713083689 287 288 5 L 4 3.6649800 -0.395895162119 0.236459946619 289 5 L 5 0.7705450 1.215834355681 0.860618805716 290 291 6 L 6 0.1958570 1.000000000000 1.000000000000 292 293 C 294 295 10 S 7 172.2560000 0.061766907377 296 10 S 8 25.9109000 0.358794042852 297 10 S 9 5.5333500 0.700713083689 298 299 11 L 10 3.6649800 -0.395895162119 0.236459946619 300 11 L 11 0.7705450 1.215834355681 0.860618805716 301 302 12 L 12 0.1958570 1.000000000000 1.000000000000 303 304 C 305 306 16 S 13 172.2560000 0.061766907377 307 16 S 14 25.9109000 0.358794042852 308 16 S 15 5.5333500 0.700713083689 309 310 17 L 16 3.6649800 -0.395895162119 0.236459946619 311 17 L 17 0.7705450 1.215834355681 0.860618805716 312 313 18 L 18 0.1958570 1.000000000000 1.000000000000 314 315 H 316 317 21 S 19 5.4471780 0.156284978695 318 21 S 20 0.8245472 0.904690876670 319 320 22 S 21 0.1831916 1.000000000000 321 322 H 323 324 25 S 22 5.4471780 0.156284978695 325 25 S 23 0.8245472 0.904690876670 326 327 26 S 24 0.1831916 1.000000000000 328 329 C 330 331 30 S 25 172.2560000 0.061766907377 332 30 S 26 25.9109000 0.358794042852 333 30 S 27 5.5333500 0.700713083689 334 335 31 L 28 3.6649800 -0.395895162119 0.236459946619 336 31 L 29 0.7705450 1.215834355681 0.860618805716 337 338 32 L 30 0.1958570 1.000000000000 1.000000000000 339 340 H 341 342 35 S 31 5.4471780 0.156284978695 343 35 S 32 0.8245472 0.904690876670 344 345 36 S 33 0.1831916 1.000000000000 346 347 C 348 349 40 S 34 172.2560000 0.061766907377 350 40 S 35 25.9109000 0.358794042852 351 40 S 36 5.5333500 0.700713083689 352 353 41 L 37 3.6649800 -0.395895162119 0.236459946619 354 41 L 38 0.7705450 1.215834355681 0.860618805716 355 356 42 L 39 0.1958570 1.000000000000 1.000000000000 357 358 H 359 360 45 S 40 5.4471780 0.156284978695 361 45 S 41 0.8245472 0.904690876670 362 363 46 S 42 0.1831916 1.000000000000 364 365 H 366 367 49 S 43 5.4471780 0.156284978695 368 49 S 44 0.8245472 0.904690876670 369 370 50 S 45 0.1831916 1.000000000000 371 372 TOTAL NUMBER OF BASIS SET SHELLS = 50 373 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 110 374 NUMBER OF ELECTRONS = 70 375 CHARGE OF MOLECULE = 0 376 SPIN MULTIPLICITY = 1 377 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 35 378 NUMBER OF OCCUPIED ORBITALS (BETA ) = 35 379 TOTAL NUMBER OF ATOMS = 20 380 THE NUCLEAR REPULSION ENERGY IS 445.9370123699 381 382 SELECTED MURRAY-HANDY-LAMING RADIAL GRID 383 384 LEGACY BECKE'S FUZZY CELL METHOD 385 386 SELECTED ORIGINAL BECKE'S PARTITION FUNCTION 387 388 LEBEDEV GRID-BASED DFT OPTIONS 389 ------------------------------ 390 DFTTYP=B3LYP 391 NRAD = 96 NLEB = 302 392 NRAD0 = 24 NLEB0 = 110 393 SWOFF = 5.00E-03 (PURE SCF -> DFT) 394 SWITCH= 3.00E-04 (COARSE -> TIGHT GRID) 395 THRESH= 0.00E+00 GTHRE= 1.00E+00 396 397 GRIMME'S EMPIRICAL DISPERSION CORRECTION= F 398 399 $CONTRL OPTIONS 400 --------------- 401 SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN 402 MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE 403 DFTTYP=B3LYP TDDFT =EXCITE 404 MULT = 1 ICHARG= 0 NZVAR = 0 COORD =PRINAXIS 405 PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F 406 ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS 407 PLTORB= F MOLPLT= F AIMPAC= T FRIEND= 408 NPRINT= 7 IREST = 0 GEOM =INPUT 409 NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 410 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 411 412 $SYSTEM OPTIONS 413 --------------- 414 REPLICATED MEMORY= 50000000 WORDS (ON EVERY NODE). 415 DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, 416 MEMDDI DISTRIBUTED OVER 4 PROCESSORS IS 0 WORDS/PROCESSOR. 417 TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 50000000 WORDS. 418 TIMLIM= 3000.00 MINUTES, OR 2.1 DAYS. 419 PARALL= T BALTYP= DLB KDIAG= 0 COREFL= F 420 MXSEQ2= 300 MXSEQ3= 150 mem10= 0 421 422 ---------------- 423 PROPERTIES INPUT 424 ---------------- 425 426 MOMENTS FIELD POTENTIAL DENSITY 427 IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 428 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI 429 OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH 430 IEMINT= 0 IEFINT= 0 IEDINT= 0 431 MORB = 0 432 EXTRAPOLATION IN EFFECT 433 DIIS IN EFFECT 434 ORBITAL PRINTING OPTION: NPREO= 1 110 2 1 435 436 ------------------------------- 437 INTEGRAL TRANSFORMATION OPTIONS 438 ------------------------------- 439 NWORD = 0 440 CUTOFF = 1.0E-09 MPTRAN = 0 441 DIRTRF = F AOINTS =DUP 442 443 ---------------------- 444 INTEGRAL INPUT OPTIONS 445 ---------------------- 446 NOPK = 1 NORDER= 0 SCHWRZ= T 447 448 ---------------------- 449 TDDFT INPUT PARAMETERS 450 ---------------------- 451 NSTATE= 10 IROOT= 1 MULT= 1 452 MAXVEC= 50 NTRIAL= 5 CNVTOL= 1.00E-07 453 TDPRP = F TAMMD= F TPA= F 454 ALPHA = F BETA= F PFREQ= 0.00 0.00 455 NRAD= 48 NLEB= 110 456 457 ------------------------------------------ 458 THE POINT GROUP IS CNH, NAXIS= 2, ORDER= 4 459 ------------------------------------------ 460 461 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE 462 AG = 45 AU = 10 BU = 45 BG = 10 463 464 ..... DONE SETTING UP THE RUN ..... 465 CPU 0: STEP CPU TIME= 0.17 TOTAL CPU TIME= 0.2 ( 0.0 MIN) 466 TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 188.89% 467 468 ******************** 469 1 ELECTRON INTEGRALS 470 ******************** 471 ...... END OF ONE-ELECTRON INTEGRALS ...... 472 CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 0.2 ( 0.0 MIN) 473 TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 180.00% 474 475 ------------- 476 GUESS OPTIONS 477 ------------- 478 GUESS =HUCKEL NORB = 0 NORDER= 0 479 MIX = F PRTMO = F PUNMO = F 480 TOLZ = 1.0E-08 TOLE = 1.0E-05 481 SYMDEN= F PURIFY= F 482 483 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. 484 HUCKEL GUESS REQUIRES 117020 WORDS. 485 486 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 487 35 ORBITALS ARE OCCUPIED ( 10 CORE ORBITALS). 488 11=AG 12=BU 13=AG 14=BU 15=BU 16=AG 17=AG 489 18=AG 19=BU 20=AG 21=BU 22=AU 23=BU 24=BU 490 25=AG 26=BG 27=BU 28=AG 29=AU 30=BU 31=BU 491 32=BG 33=AG 34=BG 35=AG 36=AU 37=AU 38=BG 492 39=AU 40=BG 41=AG 42=AG 43=AG 44=AG 45=AG 493 ...... END OF INITIAL ORBITAL SELECTION ...... 494 CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 0.5 ( 0.0 MIN) 495 TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 186.21% 496 497 ---------------------- 498 AO INTEGRAL TECHNOLOGY 499 ---------------------- 500 S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY 501 KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). 502 S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY 503 KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). 504 S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, 505 ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED 506 SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). 507 S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY 508 MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). 509 510 -------------------- 511 2 ELECTRON INTEGRALS 512 -------------------- 513 514 THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. 515 STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. 516 TWO ELECTRON INTEGRAL EVALUATION REQUIRES 90631 WORDS OF MEMORY. 517 SCHWARZ INEQUALITY OVERHEAD: 5679 INTEGRALS, T= 0.00 518 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 519 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 520 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 521 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 1 522 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 1 523 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 1 524 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1 525 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1 526 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 1 527 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 1 528 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 1 529 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 1 530 II,JST,KST,LST = 13 1 1 1 NREC = 1 INTLOC = 1 531 II,JST,KST,LST = 14 1 1 1 NREC = 1 INTLOC = 1 532 II,JST,KST,LST = 15 1 1 1 NREC = 1 INTLOC = 1 533 II,JST,KST,LST = 16 1 1 1 NREC = 1 INTLOC = 1 534 II,JST,KST,LST = 17 1 1 1 NREC = 1 INTLOC = 1 535 II,JST,KST,LST = 18 1 1 1 NREC = 1 INTLOC = 1 536 II,JST,KST,LST = 19 1 1 1 NREC = 1 INTLOC = 1 537 II,JST,KST,LST = 20 1 1 1 NREC = 1 INTLOC = 1 538 II,JST,KST,LST = 21 1 1 1 NREC = 1 INTLOC = 1 539 II,JST,KST,LST = 22 1 1 1 NREC = 1 INTLOC = 1 540 II,JST,KST,LST = 23 1 1 1 NREC = 1 INTLOC = 1 541 II,JST,KST,LST = 24 1 1 1 NREC = 1 INTLOC = 1 542 II,JST,KST,LST = 25 1 1 1 NREC = 1 INTLOC = 1 543 II,JST,KST,LST = 26 1 1 1 NREC = 1 INTLOC =13569 544 II,JST,KST,LST = 27 1 1 1 NREC = 2 INTLOC =12473 545 II,JST,KST,LST = 28 1 1 1 NREC = 2 INTLOC =12473 546 II,JST,KST,LST = 29 1 1 1 NREC = 2 INTLOC =12473 547 II,JST,KST,LST = 30 1 1 1 NREC = 2 INTLOC =12473 548 II,JST,KST,LST = 31 1 1 1 NREC = 3 INTLOC = 5420 549 II,JST,KST,LST = 32 1 1 1 NREC = 6 INTLOC = 8915 550 II,JST,KST,LST = 33 1 1 1 NREC = 14 INTLOC = 8322 551 II,JST,KST,LST = 34 1 1 1 NREC = 14 INTLOC = 8322 552 II,JST,KST,LST = 35 1 1 1 NREC = 14 INTLOC = 8322 553 II,JST,KST,LST = 36 1 1 1 NREC = 15 INTLOC = 7329 554 II,JST,KST,LST = 37 1 1 1 NREC = 17 INTLOC = 5097 555 II,JST,KST,LST = 38 1 1 1 NREC = 17 INTLOC = 5097 556 II,JST,KST,LST = 39 1 1 1 NREC = 17 INTLOC = 5097 557 II,JST,KST,LST = 40 1 1 1 NREC = 17 INTLOC = 5097 558 II,JST,KST,LST = 41 1 1 1 NREC = 18 INTLOC =10471 559 II,JST,KST,LST = 42 1 1 1 NREC = 24 INTLOC = 9672 560 II,JST,KST,LST = 43 1 1 1 NREC = 35 INTLOC = 7333 561 II,JST,KST,LST = 44 1 1 1 NREC = 35 INTLOC = 7333 562 II,JST,KST,LST = 45 1 1 1 NREC = 35 INTLOC = 7333 563 II,JST,KST,LST = 46 1 1 1 NREC = 36 INTLOC = 9903 564 II,JST,KST,LST = 47 1 1 1 NREC = 40 INTLOC =10162 565 II,JST,KST,LST = 48 1 1 1 NREC = 40 INTLOC =10162 566 II,JST,KST,LST = 49 1 1 1 NREC = 40 INTLOC =10162 567 II,JST,KST,LST = 50 1 1 1 NREC = 42 INTLOC = 7528 568 SCHWARZ INEQUALITY TEST SKIPPED 220262 INTEGRAL BLOCKS. 569 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2962843 570 200 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. 571 ...... END OF TWO-ELECTRON INTEGRALS ..... 572 CPU 0: STEP CPU TIME= 0.21 TOTAL CPU TIME= 0.8 ( 0.0 MIN) 573 TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 150.00% 574 575 -------------------------- 576 R-B3LYP SCF CALCULATION 577 -------------------------- 578 579 NUCLEAR ENERGY = 445.9370123699 580 MAXIT = 30 NPUNCH= 2 581 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F 582 DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-06 583 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) 584 HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) 585 MEMORY REQUIRED FOR RHF ITERS= 773717 WORDS. 586 587 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 588 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 589 590 EXCHANGE FUNCTIONAL =B88&HFX 591 CORRELATION FUNCTIONAL=LYP88&VWN5 592 DFT THRESHOLD =.690E-08 593 GRID CHANGE THRESHOLD =.300E-03 594 FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS: 595 SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1831915800 OF TYPE -S- 596 ON ATOM NUMBER 7 HAS RADIAL NORMALIZATION= 1.000000 597 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 172.2560000000 OF TYPE -S- 598 ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 599 DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED. 600 601 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 602 1 0 0 -381.6188641864 -381.6188641864 0.291260875 0.528791165 603 * * * INITIATING DIIS PROCEDURE * * * 604 2 1 0 -382.2883171216 -0.6694529351 0.081273232 0.083334265 605 3 2 0 -382.3116034955 -0.0232863740 0.034489587 0.015357348 606 4 3 0 -382.3139441345 -0.0023406390 0.009903722 0.008073712 607 5 4 0 -382.3143962956 -0.0004521610 0.002482520 0.001795907 608 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. 609 * * * INITIATING DIIS PROCEDURE * * * 610 6 5 0 -384.6293211790 -2.3149248834 0.104794792 0.097609742 611 7 6 0 -384.6609254390 -0.0316042600 0.029135836 0.027146551 612 8 7 0 -384.6644462877 -0.0035208487 0.016089961 0.018016294 613 9 8 0 -384.6669290197 -0.0024827320 0.004329843 0.006138104 614 10 9 0 -384.6670850477 -0.0001560279 0.000756081 0.000962908 615 11 10 0 -384.6670890450 -0.0000039974 0.000239674 0.000202227 616 DFT CODE IS SWITCHING BACK TO THE FINE GRID 617 * * * INITIATING DIIS PROCEDURE * * * 618 12 11 0 -384.6644275969 0.0026614482 0.001278965 0.001877311 619 13 12 0 -384.6644421353 -0.0000145385 0.000427249 0.000153304 620 14 13 0 -384.6644420381 0.0000000972 0.000301341 0.000251029 621 15 14 0 -384.6644423812 -0.0000003431 0.000052000 0.000067187 622 16 15 0 -384.6644423955 -0.0000000143 0.000018414 0.000026638 623 17 16 0 -384.6644423987 -0.0000000032 0.000003826 0.000002577 624 18 17 0 -384.6644423987 -0.0000000000 0.000002135 0.000001306 625 19 18 0 -384.6644423987 -0.0000000000 0.000000135 0.000000119 626 20 19 0 -384.6644423987 0.0000000000 0.000000060 0.000000038 627 628 ----------------- 629 DENSITY CONVERGED 630 ----------------- 631 TIME TO FORM FOCK OPERATORS= 13.5 SECONDS ( 0.7 SEC/ITER) 632 TIME TO SOLVE SCF EQUATIONS= 3.1 SECONDS ( 0.2 SEC/ITER) 633 634 FINAL R-B3LYP ENERGY IS -384.6644423987 AFTER 20 ITERATIONS 635 DFT EXCHANGE + CORRELATION ENERGY = -46.3724622733 636 TOTAL ELECTRON NUMBER = 69.9992198809 637 638 ------------ 639 EIGENVECTORS 640 ------------ 641 642 1 2 3 4 5 643 -10.1439 -10.1438 -10.1346 -10.1346 -10.1334 644 BU AG BU AG AG 645 1 C 1 S 0.694546 0.694023 -0.033347 0.033192 0.016508 646 2 C 1 S 0.078757 0.077660 -0.001941 0.001920 0.000788 647 3 C 1 X -0.000543 -0.000143 0.001410 -0.001268 0.000604 648 4 C 1 Y 0.000054 -0.000018 0.000235 -0.000335 0.001079 649 5 C 1 Z -0.000000 0.000000 0.000000 0.000000 0.000000 650 6 C 1 S -0.084907 -0.069220 -0.010724 0.009854 0.004603 651 7 C 1 X 0.013543 0.001482 -0.017024 0.017092 -0.004865 652 8 C 1 Y -0.002615 -0.000683 -0.003609 0.007659 -0.019499 653 9 C 1 Z -0.000000 0.000000 0.000000 0.000000 0.000000 654 10 C 2 S -0.694546 0.694023 0.033347 0.033192 0.016508 655 11 C 2 S -0.078757 0.077660 0.001941 0.001920 0.000788 656 12 C 2 X -0.000543 0.000143 0.001410 0.001268 -0.000604 657 13 C 2 Y 0.000054 0.000018 0.000235 0.000335 -0.001079 658 14 C 2 Z -0.000000 0.000000 0.000000 0.000000 0.000000 659 15 C 2 S 0.084907 -0.069220 0.010724 0.009854 0.004603 660 16 C 2 X 0.013543 -0.001482 -0.017024 -0.017092 0.004865 661 17 C 2 Y -0.002615 0.000683 -0.003609 -0.007659 0.019499 662 18 C 2 Z -0.000000 0.000000 0.000000 0.000000 0.000000 663 19 C 3 S -0.038543 -0.040975 0.043040 -0.079204 0.578757 664 20 C 3 S -0.007490 -0.007193 0.005242 -0.009919 0.065921 665 21 C 3 X -0.001081 -0.000182 0.000398 -0.000105 -0.000853 666 22 C 3 Y -0.001017 -0.001155 -0.000140 -0.000319 0.001260 667 23 C 3 Z -0.000000 0.000000 0.000000 0.000000 0.000000 668 24 C 3 S 0.033875 0.019641 -0.011243 0.013841 -0.067216 669 25 C 3 X 0.004193 0.005366 -0.000741 0.002203 0.006169 670 26 C 3 Y 0.020069 0.007328 -0.003134 0.006976 -0.016064 671 27 C 3 Z -0.000000 0.000000 0.000000 0.000000 0.000000 672 28 C 4 S 0.038543 -0.040975 -0.043040 -0.079204 0.578757 673 29 C 4 S 0.007490 -0.007193 -0.005242 -0.009919 0.065921 674 30 C 4 X -0.001081 0.000182 0.000398 0.000105 0.000853 675 31 C 4 Y -0.001017 0.001155 -0.000140 0.000319 -0.001260 676 32 C 4 Z -0.000000 0.000000 0.000000 0.000000 0.000000 677 33 C 4 S -0.033875 0.019641 0.011243 0.013841 -0.067216 678 34 C 4 X 0.004193 -0.005366 -0.000741 -0.002203 -0.006169 679 35 C 4 Y 0.020069 -0.007328 -0.003134 -0.006976 0.016064 680 36 C 4 Z -0.000000 0.000000 0.000000 0.000000 0.000000 681 37 C 5 S 0.036011 -0.037160 -0.032588 -0.020481 -0.384981 682 38 C 5 S 0.007240 -0.006652 -0.003834 -0.002351 -0.045936 683 39 C 5 X -0.000722 -0.000129 0.000609 0.000343 -0.001436 684 40 C 5 Y 0.001325 -0.001180 -0.000376 -0.000290 -0.001162 685 41 C 5 Z -0.000000 0.000000 0.000000 0.000000 0.000000 686 42 C 5 S -0.034071 0.018385 0.003134 -0.003571 0.056205 687 43 C 5 X -0.002408 -0.003942 0.002935 0.002523 0.012017 688 44 C 5 Y -0.020689 0.009440 0.000929 -0.001707 0.011939 689 45 C 5 Z -0.000000 0.000000 0.000000 0.000000 0.000000 690 46 C 6 S -0.036011 -0.037160 0.032588 -0.020481 -0.384981 691 47 C 6 S -0.007240 -0.006652 0.003834 -0.002351 -0.045936 692 48 C 6 X -0.000722 0.000129 0.000609 -0.000343 0.001436 693 49 C 6 Y 0.001325 0.001180 -0.000376 0.000290 0.001162 694 50 C 6 Z -0.000000 0.000000 0.000000 0.000000 0.000000 695 51 C 6 S 0.034071 0.018385 -0.003134 -0.003571 0.056205 696 52 C 6 X -0.002408 0.003942 0.002935 -0.002523 -0.012017 697 53 C 6 Y -0.020689 -0.009440 0.000929 0.001707 -0.011939 698 54 C 6 Z -0.000000 0.000000 0.000000 0.000000 0.000000 699 55 H 7 S 0.000194 -0.000665 -0.000033 0.000403 -0.001327 700 56 H 7 S 0.002671 0.000418 0.000951 0.000055 0.003684 701 57 H 8 S -0.000194 -0.000665 0.000033 0.000403 -0.001327 702 58 H 8 S -0.002671 0.000418 -0.000951 0.000055 0.003684 703 59 H 9 S -0.000076 -0.000777 0.000369 0.000313 0.000787 704 60 H 9 S -0.003057 0.000858 -0.000119 0.000213 -0.001264 705 61 H 10 S 0.000076 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H 20 S -0.000202 -0.000304 -0.001826 0.001737 0.000883 755 756 6 7 8 9 10 757 -10.1334 -10.1320 -10.1317 -10.1215 -10.1215 758 BU BU AG BU AG 759 1 C 1 S 0.052721 -0.013879 0.056431 -0.003169 0.003918 760 2 C 1 S 0.001295 -0.000186 0.002499 -0.000148 0.000151 761 3 C 1 X 0.001114 0.000007 0.002304 0.000561 -0.000555 762 4 C 1 Y 0.000360 0.002077 -0.000896 0.000336 -0.000357 763 5 C 1 Z 0.000000 -0.000000 -0.000000 -0.000000 0.000000 764 6 C 1 S 0.043193 -0.012935 0.014395 0.000744 -0.000880 765 7 C 1 X -0.033705 0.008171 -0.016862 -0.000531 0.002063 766 8 C 1 Y 0.002687 -0.014050 0.011027 -0.001050 0.003140 767 9 C 1 Z 0.000000 -0.000000 -0.000000 -0.000000 0.000000 768 10 C 2 S -0.052721 0.013879 0.056431 0.003169 0.003918 769 11 C 2 S -0.001295 0.000186 0.002499 0.000148 0.000151 770 12 C 2 X 0.001114 0.000007 -0.002304 0.000561 0.000555 771 13 C 2 Y 0.000360 0.002077 0.000896 0.000336 0.000357 772 14 C 2 Z 0.000000 -0.000000 -0.000000 -0.000000 0.000000 773 15 C 2 S -0.043193 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-0.071059 -0.063315 3078 40 C 5 Y 0.006356 0.029603 -0.098561 -0.162014 -0.074365 3079 41 C 5 Z -0.000000 0.000000 -0.000000 -0.000000 0.000000 3080 42 C 5 S 1.294826 -1.374238 0.003713 4.135339 6.936721 3081 43 C 5 X 0.929263 -1.771978 0.903895 0.398953 2.849707 3082 44 C 5 Y 1.032369 -0.406017 0.056010 1.969702 3.448778 3083 45 C 5 Z -0.000000 0.000000 -0.000000 -0.000000 0.000000 3084 46 C 6 S -0.008927 -0.007896 0.002918 -0.043929 0.090700 3085 47 C 6 S -0.612497 -0.187490 -0.145705 -1.068229 1.039875 3086 48 C 6 X 0.259751 -0.018377 0.005864 0.071059 -0.063315 3087 49 C 6 Y -0.006356 0.029603 0.098561 0.162014 -0.074365 3088 50 C 6 Z -0.000000 0.000000 -0.000000 -0.000000 0.000000 3089 51 C 6 S 1.294826 1.374238 0.003713 4.135339 -6.936721 3090 52 C 6 X -0.929263 -1.771978 -0.903895 -0.398953 2.849707 3091 53 C 6 Y -1.032369 -0.406017 -0.056010 -1.969702 3.448778 3092 54 C 6 Z -0.000000 0.000000 -0.000000 -0.000000 0.000000 3093 55 H 7 S 0.170051 0.123516 0.049857 -0.128703 -0.290474 3094 56 H 7 S 0.241485 0.232581 0.004649 -0.231602 -0.847963 3095 57 H 8 S 0.170051 -0.123516 0.049857 -0.128703 0.290474 3096 58 H 8 S 0.241485 -0.232581 0.004649 -0.231602 0.847963 3097 59 H 9 S 0.222675 -0.256562 0.187505 0.032436 0.288888 3098 60 H 9 S 0.307232 -0.244889 0.130040 0.196614 0.862381 3099 61 H 10 S 0.222675 0.256562 0.187505 0.032436 -0.288888 3100 62 H 10 S 0.307232 0.244889 0.130040 0.196614 -0.862381 3101 63 C 11 S 0.025219 -0.045610 0.033514 -0.017195 0.002576 3102 64 C 11 S 0.571694 -1.145937 0.876638 -0.415229 -0.124513 3103 65 C 11 X -0.101578 0.095211 -0.014191 0.045901 -0.124318 3104 66 C 11 Y -0.080148 0.189530 -0.122363 0.137987 0.014221 3105 67 C 11 Z -0.000000 0.000000 -0.000000 -0.000000 0.000000 3106 68 C 11 S -2.860446 4.708048 -3.108474 1.437337 -1.162841 3107 69 C 11 X -0.595510 0.628287 -0.529373 -0.455789 -0.447215 3108 70 C 11 Y 1.002658 -2.069495 1.190200 -1.695471 0.190045 3109 71 C 11 Z -0.000000 0.000000 -0.000000 -0.000000 0.000000 3110 72 C 12 S 0.025219 0.045610 0.033514 -0.017195 -0.002576 3111 73 C 12 S 0.571694 1.145937 0.876638 -0.415229 0.124513 3112 74 C 12 X 0.101578 0.095211 0.014191 -0.045901 -0.124318 3113 75 C 12 Y 0.080148 0.189530 0.122363 -0.137987 0.014221 3114 76 C 12 Z -0.000000 0.000000 -0.000000 -0.000000 0.000000 3115 77 C 12 S -2.860446 -4.708048 -3.108474 1.437337 1.162841 3116 78 C 12 X 0.595510 0.628287 0.529373 0.455789 -0.447215 3117 79 C 12 Y -1.002658 -2.069495 -1.190200 1.695471 0.190045 3118 80 C 12 Z -0.000000 0.000000 -0.000000 -0.000000 0.000000 3119 81 H 13 S -0.022870 0.100456 -0.014137 0.220481 -0.006189 3120 82 H 13 S -0.118500 0.212754 -0.088470 0.326755 -0.036023 3121 83 H 14 S -0.022870 -0.100456 -0.014137 0.220481 0.006189 3122 84 H 14 S -0.118500 -0.212754 -0.088470 0.326755 0.036023 3123 85 C 15 S -0.005361 0.017637 -0.013288 0.010823 0.001877 3124 86 C 15 S -0.300737 0.563462 -0.450772 0.083736 0.016272 3125 87 C 15 X 0.029329 -0.022763 -0.022073 -0.109925 0.002091 3126 88 C 15 Y 0.033933 -0.075703 0.047175 -0.052290 0.017971 3127 89 C 15 Z -0.000000 0.000000 -0.000000 -0.000000 0.000000 3128 90 C 15 S 1.307151 -2.621409 1.736234 -1.489286 0.048929 3129 91 C 15 X 0.535723 -1.278075 0.946602 -0.522745 0.035443 3130 92 C 15 Y -0.012491 -0.042007 -0.036068 -0.221187 -0.052521 3131 93 C 15 Z -0.000000 0.000000 -0.000000 -0.000000 0.000000 3132 94 C 16 S -0.005361 -0.017637 -0.013288 0.010823 -0.001877 3133 95 C 16 S -0.300737 -0.563462 -0.450772 0.083736 -0.016272 3134 96 C 16 X -0.029329 -0.022763 0.022073 0.109925 0.002091 3135 97 C 16 Y -0.033933 -0.075703 -0.047175 0.052290 0.017971 3136 98 C 16 Z -0.000000 0.000000 -0.000000 -0.000000 0.000000 3137 99 C 16 S 1.307151 2.621409 1.736234 -1.489286 -0.048929 3138 100 C 16 X -0.535723 -1.278075 -0.946602 0.522745 0.035443 3139 101 C 16 Y 0.012491 -0.042007 0.036068 0.221187 -0.052521 3140 102 C 16 Z -0.000000 0.000000 -0.000000 -0.000000 0.000000 3141 103 H 17 S -0.120862 0.293941 -0.223417 0.096863 -0.003744 3142 104 H 17 S -0.209273 0.285430 -0.212726 0.075116 -0.046677 3143 105 H 18 S -0.120862 -0.293941 -0.223417 0.096863 0.003744 3144 106 H 18 S -0.209273 -0.285430 -0.212726 0.075116 0.046677 3145 107 H 19 S 0.019441 -0.059780 0.060255 0.015480 -0.001228 3146 108 H 19 S -0.018897 -0.076815 0.089838 0.009722 0.006439 3147 109 H 20 S 0.019441 0.059780 0.060255 0.015480 0.001228 3148 110 H 20 S -0.018897 0.076815 0.089838 0.009722 -0.006439 3149 ...... END OF RHF CALCULATION ...... 3150 CPU 0: STEP CPU TIME= 17.49 TOTAL CPU TIME= 18.2 ( 0.3 MIN) 3151 TOTAL WALL CLOCK TIME= 15.0 SECONDS, CPU UTILIZATION IS 121.28% 3152 3153 --------------------------------------------------------------------- 3154 PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX 3155 --------------------------------------------------------------------- 3156 3157 ----------------- 3158 ENERGY COMPONENTS 3159 ----------------- 3160 3161 WAVEFUNCTION NORMALIZATION = 1.0000000000 3162 3163 ONE ELECTRON ENERGY = -1400.7533657063 3164 TWO ELECTRON ENERGY = 570.1519109377 3165 NUCLEAR REPULSION ENERGY = 445.9370123699 3166 ------------------ 3167 TOTAL ENERGY = -384.6644423987 3168 3169 ELECTRON-ELECTRON POTENTIAL ENERGY = 570.1519109377 3170 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1781.7159438531 3171 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 445.9370123699 3172 ------------------ 3173 TOTAL POTENTIAL ENERGY = -765.6270205455 3174 TOTAL KINETIC ENERGY = 380.9625781468 3175 VIRIAL RATIO (V/T) = 2.0097171336 3176 3177 --------------------------------------- 3178 MULLIKEN AND LOWDIN POPULATION ANALYSES 3179 --------------------------------------- 3180 3181 ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 3182 3183 1 2 3 4 5 3184 3185 2.000000 2.000000 2.000000 2.000000 2.000000 3186 3187 1 0.978945 0.981895 0.005900 0.005860 0.004796 3188 2 0.978945 0.981895 0.005900 0.005860 0.004796 3189 3 0.008182 0.006394 0.003830 0.012811 0.683877 3190 4 0.008182 0.006394 0.003830 0.012811 0.683877 3191 5 0.007926 0.005925 0.002205 0.000792 0.304978 3192 6 0.007926 0.005925 0.002205 0.000792 0.304978 3193 7 0.000022 0.000004 0.000004 -0.000002 0.000359 3194 8 0.000022 0.000004 0.000004 -0.000002 0.000359 3195 9 0.000027 0.000008 -0.000000 -0.000001 0.000064 3196 10 0.000027 0.000008 -0.000000 -0.000001 0.000064 3197 11 0.004907 0.005784 0.981115 0.973553 0.005836 3198 12 0.004907 0.005784 0.981115 0.973553 0.005836 3199 13 0.000002 0.000003 0.000879 0.000795 0.000028 3200 14 0.000002 0.000003 0.000879 0.000795 0.000028 3201 15 -0.000011 -0.000013 0.006059 0.006186 0.000063 3202 16 -0.000011 -0.000013 0.006059 0.006186 0.000063 3203 17 0.000000 0.000000 -0.000013 -0.000014 -0.000001 3204 18 0.000000 0.000000 -0.000013 -0.000014 -0.000001 3205 19 0.000000 0.000000 0.000022 0.000021 0.000000 3206 20 0.000000 0.000000 0.000022 0.000021 0.000000 3207 3208 6 7 8 9 10 3209 3210 2.000000 2.000000 2.000000 2.000000 2.000000 3211 3212 1 0.014560 0.003986 0.011688 0.000029 0.000075 3213 2 0.014560 0.003986 0.011688 0.000029 0.000075 3214 3 0.762411 0.224131 0.294759 0.000012 0.000095 3215 4 0.762411 0.224131 0.294759 0.000012 0.000095 3216 5 0.217495 0.770606 0.684833 0.000009 0.000018 3217 6 0.217495 0.770606 0.684833 0.000009 0.000018 3218 7 -0.000048 0.000449 0.000447 -0.000000 0.000001 3219 8 -0.000048 0.000449 0.000447 -0.000000 0.000001 3220 9 -0.000173 0.000666 0.000745 -0.000004 -0.000005 3221 10 -0.000173 0.000666 0.000745 -0.000004 -0.000005 3222 11 0.005690 0.000170 0.007245 0.005939 0.005668 3223 12 0.005690 0.000170 0.007245 0.005939 0.005668 3224 13 0.000004 0.000000 0.000011 0.000027 0.000020 3225 14 0.000004 0.000000 0.000011 0.000027 0.000020 3226 15 0.000061 -0.000005 0.000272 0.991340 0.991441 3227 16 0.000061 -0.000005 0.000272 0.991340 0.991441 3228 17 -0.000001 -0.000002 -0.000000 0.001337 0.001353 3229 18 -0.000001 -0.000002 -0.000000 0.001337 0.001353 3230 19 0.000000 -0.000000 0.000000 0.001312 0.001333 3231 20 0.000000 -0.000000 0.000000 0.001312 0.001333 3232 3233 11 12 13 14 15 3234 3235 2.000000 2.000000 2.000000 2.000000 2.000000 3236 3237 1 0.337332 0.307277 0.038140 0.066104 0.241266 3238 2 0.337332 0.307277 0.038140 0.066104 0.241266 3239 3 0.279174 0.054866 0.061396 0.465645 0.074866 3240 4 0.279174 0.054866 0.061396 0.465645 0.074866 3241 5 0.294443 0.074813 0.056962 0.389625 0.151474 3242 6 0.294443 0.074813 0.056962 0.389625 0.151474 3243 7 0.005937 0.004786 0.001497 0.035271 0.003348 3244 8 0.005937 0.004786 0.001497 0.035271 0.003348 3245 9 0.006172 0.005978 0.000256 0.028641 0.008682 3246 10 0.006172 0.005978 0.000256 0.028641 0.008682 3247 11 0.060542 0.346642 0.413547 0.005197 0.152681 3248 12 0.060542 0.346642 0.413547 0.005197 0.152681 3249 13 0.002133 0.016222 0.022300 0.000813 0.005894 3250 14 0.002133 0.016222 0.022300 0.000813 0.005894 3251 15 0.013334 0.176847 0.372792 0.006964 0.318942 3252 16 0.013334 0.176847 0.372792 0.006964 0.318942 3253 17 0.000909 0.008314 0.017533 0.001336 0.017604 3254 18 0.000909 0.008314 0.017533 0.001336 0.017604 3255 19 0.000023 0.004256 0.015578 0.000404 0.025242 3256 20 0.000023 0.004256 0.015578 0.000404 0.025242 3257 3258 16 17 18 19 20 3259 3260 2.000000 2.000000 2.000000 2.000000 2.000000 3261 3262 1 0.215764 0.224010 0.090020 0.145193 0.090092 3263 2 0.215764 0.224010 0.090020 0.145193 0.090092 3264 3 0.128120 0.320003 0.056868 0.174538 0.136180 3265 4 0.128120 0.320003 0.056868 0.174538 0.136180 3266 5 0.179915 0.231948 0.050895 0.246119 0.094612 3267 6 0.179915 0.231948 0.050895 0.246119 0.094612 3268 7 0.001613 0.093036 0.005812 0.039007 0.051873 3269 8 0.001613 0.093036 0.005812 0.039007 0.051873 3270 9 0.040684 0.023093 0.010537 0.091941 0.028659 3271 10 0.040684 0.023093 0.010537 0.091941 0.028659 3272 11 0.169793 0.038737 0.291803 0.088966 0.213564 3273 12 0.169793 0.038737 0.291803 0.088966 0.213564 3274 13 0.018162 0.005610 0.089399 0.034689 0.074261 3275 14 0.018162 0.005610 0.089399 0.034689 0.074261 3276 15 0.180984 0.049074 0.264038 0.121940 0.201065 3277 16 0.180984 0.049074 0.264038 0.121940 0.201065 3278 17 0.033151 0.000957 0.085375 0.025769 0.109440 3279 18 0.033151 0.000957 0.085375 0.025769 0.109440 3280 19 0.031812 0.013533 0.055254 0.031838 0.000254 3281 20 0.031812 0.013533 0.055254 0.031838 0.000254 3282 3283 21 22 23 24 25 3284 3285 2.000000 2.000000 2.000000 2.000000 2.000000 3286 3287 1 0.169150 0.159106 0.171400 0.007950 0.042497 3288 2 0.169150 0.159106 0.171400 0.007950 0.042497 3289 3 0.164053 0.180268 0.083589 0.025328 0.362206 3290 4 0.164053 0.180268 0.083589 0.025328 0.362206 3291 5 0.128356 0.146528 0.249332 0.060637 0.247815 3292 6 0.128356 0.146528 0.249332 0.060637 0.247815 3293 7 0.016208 0.096225 0.061444 0.000436 0.176396 3294 8 0.016208 0.096225 0.061444 0.000436 0.176396 3295 9 0.003134 0.051475 0.156936 0.031077 0.123443 3296 10 0.003134 0.051475 0.156936 0.031077 0.123443 3297 11 0.197297 0.134250 0.045549 0.241356 0.019535 3298 12 0.197297 0.134250 0.045549 0.241356 0.019535 3299 13 0.065716 0.011351 0.000090 0.079923 0.000439 3300 14 0.065716 0.011351 0.000090 0.079923 0.000439 3301 15 0.166364 0.155813 0.128197 0.360076 0.021264 3302 16 0.166364 0.155813 0.128197 0.360076 0.021264 3303 17 0.005329 0.062223 0.073138 0.000605 0.006350 3304 18 0.005329 0.062223 0.073138 0.000605 0.006350 3305 19 0.084392 0.002762 0.030326 0.192614 0.000056 3306 20 0.084392 0.002762 0.030326 0.192614 0.000056 3307 3308 26 27 28 29 30 3309 3310 2.000000 2.000000 2.000000 2.000000 2.000000 3311 3312 1 0.132398 0.038348 0.345620 0.133734 0.204228 3313 2 0.132398 0.038348 0.345620 0.133734 0.204228 3314 3 0.138995 0.135592 0.270206 0.011935 0.194428 3315 4 0.138995 0.135592 0.270206 0.011935 0.194428 3316 5 0.113985 0.088910 0.268208 0.044955 0.155443 3317 6 0.113985 0.088910 0.268208 0.044955 0.155443 3318 7 0.001510 0.072661 0.000000 0.003522 0.001494 3319 8 0.001510 0.072661 0.000000 0.003522 0.001494 3320 9 0.009918 0.000480 0.000000 0.004717 0.131324 3321 10 0.009918 0.000480 0.000000 0.004717 0.131324 3322 11 0.208846 0.139525 0.090568 0.188924 0.148465 3323 12 0.208846 0.139525 0.090568 0.188924 0.148465 3324 13 0.061438 0.067009 0.000000 0.154136 0.020353 3325 14 0.061438 0.067009 0.000000 0.154136 0.020353 3326 15 0.234742 0.256387 0.025397 0.206954 0.070472 3327 16 0.234742 0.256387 0.025397 0.206954 0.070472 3328 17 0.006524 0.161497 0.000000 0.140569 0.018063 3329 18 0.006524 0.161497 0.000000 0.140569 0.018063 3330 19 0.091644 0.039589 0.000000 0.110553 0.055730 3331 20 0.091644 0.039589 0.000000 0.110553 0.055730 3332 3333 31 32 33 34 35 3334 3335 2.000000 2.000000 2.000000 2.000000 2.000000 3336 3337 1 0.202707 0.325436 0.000321 0.000372 0.313802 3338 2 0.202707 0.325436 0.000321 0.000372 0.313802 3339 3 0.133975 0.048926 0.080948 0.515356 0.089317 3340 4 0.133975 0.048926 0.080948 0.515356 0.089317 3341 5 0.190330 0.051566 0.073257 0.483176 0.123228 3342 6 0.190330 0.051566 0.073257 0.483176 0.123228 3343 7 0.142207 0.000000 0.000000 0.000000 0.000000 3344 8 0.142207 0.000000 0.000000 0.000000 0.000000 3345 9 0.055344 0.000000 0.000000 0.000000 0.000000 3346 10 0.055344 0.000000 0.000000 0.000000 0.000000 3347 11 0.078120 0.382240 0.417062 0.000017 0.103954 3348 12 0.078120 0.382240 0.417062 0.000017 0.103954 3349 13 0.083605 0.000000 0.000000 0.000000 0.000000 3350 14 0.083605 0.000000 0.000000 0.000000 0.000000 3351 15 0.053504 0.191833 0.428412 0.001079 0.369698 3352 16 0.053504 0.191833 0.428412 0.001079 0.369698 3353 17 0.038509 0.000000 0.000000 0.000000 0.000000 3354 18 0.038509 0.000000 0.000000 0.000000 0.000000 3355 19 0.021700 0.000000 0.000000 0.000000 0.000000 3356 20 0.021700 0.000000 0.000000 0.000000 0.000000 3357 3358 ----- POPULATIONS IN EACH AO ----- 3359 MULLIKEN LOWDIN 3360 1 C 1 S 1.98650 1.97400 3361 2 C 1 S 0.40251 0.41493 3362 3 C 1 X 0.59609 0.56470 3363 4 C 1 Y 0.61990 0.58871 3364 5 C 1 Z 0.44451 0.41999 3365 6 C 1 S 0.86106 0.52097 3366 7 C 1 X 0.28947 0.48906 3367 8 C 1 Y 0.26891 0.49172 3368 9 C 1 Z 0.54104 0.56346 3369 10 C 2 S 1.98650 1.97400 3370 11 C 2 S 0.40251 0.41493 3371 12 C 2 X 0.59609 0.56470 3372 13 C 2 Y 0.61990 0.58871 3373 14 C 2 Z 0.44451 0.41999 3374 15 C 2 S 0.86106 0.52097 3375 16 C 2 X 0.28947 0.48906 3376 17 C 2 Y 0.26891 0.49172 3377 18 C 2 Z 0.54104 0.56346 3378 19 C 3 S 1.98639 1.97452 3379 20 C 3 S 0.40299 0.42159 3380 21 C 3 X 0.62178 0.59023 3381 22 C 3 Y 0.59438 0.55513 3382 23 C 3 Z 0.44230 0.42365 3383 24 C 3 S 0.91564 0.54104 3384 25 C 3 X 0.26160 0.48052 3385 26 C 3 Y 0.39575 0.52176 3386 27 C 3 Z 0.56246 0.58093 3387 28 C 4 S 1.98639 1.97452 3388 29 C 4 S 0.40299 0.42159 3389 30 C 4 X 0.62178 0.59023 3390 31 C 4 Y 0.59438 0.55513 3391 32 C 4 Z 0.44230 0.42365 3392 33 C 4 S 0.91564 0.54104 3393 34 C 4 X 0.26160 0.48052 3394 35 C 4 Y 0.39575 0.52176 3395 36 C 4 Z 0.56246 0.58093 3396 37 C 5 S 1.98644 1.97446 3397 38 C 5 S 0.40197 0.41998 3398 39 C 5 X 0.61470 0.57943 3399 40 C 5 Y 0.60248 0.56688 3400 41 C 5 Z 0.44451 0.42555 3401 42 C 5 S 0.92532 0.54009 3402 43 C 5 X 0.30667 0.49694 3403 44 C 5 Y 0.35431 0.50786 3404 45 C 5 Z 0.55492 0.57626 3405 46 C 6 S 1.98644 1.97446 3406 47 C 6 S 0.40197 0.41998 3407 48 C 6 X 0.61470 0.57943 3408 49 C 6 Y 0.60248 0.56688 3409 50 C 6 Z 0.44451 0.42555 3410 51 C 6 S 0.92532 0.54009 3411 52 C 6 X 0.30667 0.49694 3412 53 C 6 Y 0.35431 0.50786 3413 54 C 6 Z 0.55492 0.57626 3414 55 H 7 S 0.47285 0.46520 3415 56 H 7 S 0.34267 0.43755 3416 57 H 8 S 0.47285 0.46520 3417 58 H 8 S 0.34267 0.43755 3418 59 H 9 S 0.47460 0.46579 3419 60 H 9 S 0.33922 0.43636 3420 61 H 10 S 0.47460 0.46579 3421 62 H 10 S 0.33922 0.43636 3422 63 C 11 S 1.98593 1.97474 3423 64 C 11 S 0.40422 0.42257 3424 65 C 11 X 0.60354 0.56975 3425 66 C 11 Y 0.60468 0.56239 3426 67 C 11 Z 0.44063 0.41945 3427 68 C 11 S 0.91199 0.54886 3428 69 C 11 X 0.25443 0.48416 3429 70 C 11 Y 0.41445 0.53323 3430 71 C 11 Z 0.55321 0.57049 3431 72 C 12 S 1.98593 1.97474 3432 73 C 12 S 0.40422 0.42257 3433 74 C 12 X 0.60354 0.56975 3434 75 C 12 Y 0.60468 0.56239 3435 76 C 12 Z 0.44063 0.41945 3436 77 C 12 S 0.91199 0.54886 3437 78 C 12 X 0.25443 0.48416 3438 79 C 12 Y 0.41445 0.53323 3439 80 C 12 Z 0.55321 0.57049 3440 81 H 13 S 0.47331 0.46776 3441 82 H 13 S 0.34201 0.43785 3442 83 H 14 S 0.47331 0.46776 3443 84 H 14 S 0.34201 0.43785 3444 85 C 15 S 1.98509 1.97515 3445 86 C 15 S 0.40151 0.42656 3446 87 C 15 X 0.60489 0.56277 3447 88 C 15 Y 0.59817 0.55620 3448 89 C 15 Z 0.44187 0.42931 3449 90 C 15 S 0.96599 0.58153 3450 91 C 15 X 0.38743 0.53003 3451 92 C 15 Y 0.41205 0.53826 3452 93 C 15 Z 0.57455 0.59090 3453 94 C 16 S 1.98509 1.97515 3454 95 C 16 S 0.40151 0.42656 3455 96 C 16 X 0.60489 0.56277 3456 97 C 16 Y 0.59817 0.55620 3457 98 C 16 Z 0.44187 0.42931 3458 99 C 16 S 0.96599 0.58153 3459 100 C 16 X 0.38743 0.53003 3460 101 C 16 Y 0.41205 0.53826 3461 102 C 16 Z 0.57455 0.59090 3462 103 H 17 S 0.47246 0.46189 3463 104 H 17 S 0.34339 0.44591 3464 105 H 18 S 0.47246 0.46189 3465 106 H 18 S 0.34339 0.44591 3466 107 H 19 S 0.47056 0.46027 3467 108 H 19 S 0.33969 0.44072 3468 109 H 20 S 0.47056 0.46027 3469 110 H 20 S 0.33969 0.44072 3470 3471 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- 3472 (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 3473 3474 1 2 3 4 5 3475 3476 1 5.1246946 3477 2 -0.0150735 5.1246946 3478 3 0.4398713 -0.0772912 5.1587008 3479 4 -0.0772912 0.4398713 -0.0216722 5.1587008 3480 5 -0.0785693 0.4554663 0.4635989 -0.0757740 5.1453191 3481 6 0.4554663 -0.0785693 -0.0757740 0.4635989 -0.0172378 3482 7 -0.0447514 0.0034052 0.3861582 -0.0000595 -0.0361040 3483 8 0.0034052 -0.0447514 -0.0000595 0.3861582 0.0033548 3484 9 0.0033029 -0.0407881 -0.0368624 0.0034153 0.3845565 3485 10 -0.0407881 0.0033029 0.0034153 -0.0368624 -0.0000793 3486 11 0.0000700 0.3613528 0.0031476 -0.0614455 -0.0548409 3487 12 0.3613528 0.0000700 -0.0614455 0.0031476 0.0030297 3488 13 0.0000037 -0.0470686 -0.0000666 -0.0010594 0.0027033 3489 14 -0.0470686 0.0000037 -0.0010594 -0.0000666 0.0001067 3490 15 0.0000037 -0.0722327 0.0000621 0.0025657 -0.0059659 3491 16 -0.0722327 0.0000037 0.0025657 0.0000621 -0.0000871 3492 17 0.0000008 -0.0057171 -0.0000548 0.0001086 0.0018000 3493 18 -0.0057171 0.0000008 0.0001086 -0.0000548 -0.0000004 3494 19 0.0000000 0.0033224 -0.0000004 -0.0000621 0.0000421 3495 20 0.0033224 0.0000000 -0.0000621 -0.0000004 0.0000003 3496 3497 6 7 8 9 10 3498 3499 6 5.1453191 3500 7 0.0033548 0.5045078 3501 8 -0.0361040 0.0000026 0.5045078 3502 9 -0.0000793 -0.0033047 -0.0000504 0.5005114 3503 10 0.3845565 -0.0000504 -0.0033047 0.0000022 0.5005114 3504 11 0.0030297 -0.0000508 -0.0022235 -0.0054627 -0.0000491 3505 12 -0.0548409 -0.0022235 -0.0000508 -0.0000491 -0.0054627 3506 13 0.0001067 0.0000004 0.0045429 0.0000478 -0.0000016 3507 14 0.0027033 0.0045429 0.0000004 -0.0000016 0.0000478 3508 15 -0.0000871 0.0000027 0.0000859 0.0024434 0.0000003 3509 16 -0.0059659 0.0000859 0.0000027 0.0000003 0.0024434 3510 17 -0.0000004 0.0000013 0.0000033 0.0061822 0.0000000 3511 18 0.0018000 0.0000033 0.0000013 0.0000000 0.0061822 3512 19 0.0000003 -0.0000000 -0.0000039 -0.0000444 -0.0000000 3513 20 0.0000421 -0.0000039 -0.0000000 -0.0000000 -0.0000444 3514 3515 11 12 13 14 15 3516 3517 11 5.0843814 3518 12 -0.0000001 5.0843814 3519 13 0.3849899 -0.0000000 0.5161587 3520 14 -0.0000000 0.3849899 0.0000000 0.5161587 3521 15 0.5489653 -0.0000000 -0.0434570 0.0000000 5.1843397 3522 16 -0.0000000 0.5489653 0.0000000 -0.0434570 0.0000000 3523 17 -0.0484501 -0.0000000 0.0030866 0.0000000 0.3784502 3524 18 -0.0000000 -0.0484501 0.0000000 0.0030866 0.0000000 3525 19 -0.0403292 -0.0000000 -0.0046722 -0.0000000 0.3763868 3526 20 -0.0000000 -0.0403292 -0.0000000 -0.0046722 -0.0000000 3527 3528 16 17 18 19 20 3529 3530 16 5.1843397 3531 17 0.0000000 0.5094504 3532 18 0.3784502 0.0000000 0.5094504 3533 19 -0.0000000 -0.0290086 -0.0000000 0.5046174 3534 20 0.3763868 -0.0000000 -0.0290086 -0.0000000 0.5046174 3535 3536 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS 3537 ATOM MULL.POP. CHARGE LOW.POP. CHARGE 3538 1 C 6.010002 -0.010002 6.027544 -0.027544 3539 2 C 6.010002 -0.010002 6.027544 -0.027544 3540 3 C 6.183281 -0.183281 6.089364 -0.089364 3541 4 C 6.183281 -0.183281 6.089364 -0.089364 3542 5 C 6.191319 -0.191319 6.087445 -0.087445 3543 6 C 6.191319 -0.191319 6.087445 -0.087445 3544 7 H 0.815517 0.184483 0.902749 0.097251 3545 8 H 0.815517 0.184483 0.902749 0.097251 3546 9 H 0.813819 0.186181 0.902146 0.097854 3547 10 H 0.813819 0.186181 0.902146 0.097854 3548 11 C 6.173085 -0.173085 6.085641 -0.085641 3549 12 C 6.173085 -0.173085 6.085641 -0.085641 3550 13 H 0.815314 0.184686 0.905611 0.094389 3551 14 H 0.815314 0.184686 0.905611 0.094389 3552 15 C 6.371563 -0.371563 6.190716 -0.190716 3553 16 C 6.371563 -0.371563 6.190716 -0.190716 3554 17 H 0.815852 0.184148 0.907797 0.092203 3555 18 H 0.815852 0.184148 0.907797 0.092203 3556 19 H 0.810248 0.189752 0.900986 0.099014 3557 20 H 0.810248 0.189752 0.900986 0.099014 3558 3559 ------------------------------- 3560 BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 3561 ------------------------------- 3562 3563 BOND BOND BOND 3564 ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 3565 1 2 2.868 0.085 1 3 1.422 1.319 1 6 1.422 1.338 3566 1 12 1.498 1.045 2 4 1.422 1.319 2 5 1.422 1.338 3567 2 11 1.498 1.045 3 4 2.809 0.088 3 5 1.402 1.429 3568 3 7 1.099 0.927 4 6 1.402 1.429 4 8 1.099 0.927 3569 5 6 2.815 0.096 5 9 1.097 0.921 6 10 1.097 0.921 3570 11 13 1.101 0.923 11 15 1.344 1.838 12 14 1.101 0.923 3571 12 16 1.344 1.838 15 17 1.096 0.924 15 19 1.097 0.927 3572 16 18 1.096 0.924 16 20 1.097 0.927 3573 3574 TOTAL BONDED FREE 3575 ATOM VALENCE VALENCE VALENCE 3576 1 C 3.741 3.741 -0.000 3577 2 C 3.741 3.741 0.000 3578 3 C 3.764 3.764 0.000 3579 4 C 3.764 3.764 0.000 3580 5 C 3.775 3.775 0.000 3581 6 C 3.775 3.775 0.000 3582 7 H 0.936 0.936 -0.000 3583 8 H 0.936 0.936 -0.000 3584 9 H 0.938 0.938 0.000 3585 10 H 0.938 0.938 0.000 3586 11 C 3.780 3.780 -0.000 3587 12 C 3.780 3.780 -0.000 3588 13 H 0.932 0.932 0.000 3589 14 H 0.932 0.932 0.000 3590 15 C 3.782 3.782 0.000 3591 16 C 3.782 3.782 0.000 3592 17 H 0.935 0.935 0.000 3593 18 H 0.935 0.935 0.000 3594 19 H 0.930 0.930 0.000 3595 20 H 0.930 0.930 0.000 3596 3597 --------------------- 3598 ELECTROSTATIC MOMENTS 3599 --------------------- 3600 3601 POINT 1 X Y Z (BOHR) CHARGE 3602 -0.000000 0.000000 0.000000 0.00 (A.U.) 3603 DX DY DZ /D/ (DEBYE) 3604 0.000000 0.000000 0.000000 0.000000 3605 ...... END OF PROPERTY EVALUATION ...... 3606 CPU 0: STEP CPU TIME= 0.23 TOTAL CPU TIME= 18.5 ( 0.3 MIN) 3607 TOTAL WALL CLOCK TIME= 15.2 SECONDS, CPU UTILIZATION IS 121.91% 3608 3609 ----------------------------------------------------------------------- 3610 TDDFT CALCULATION FOR SCFTYP=RHF 3611 CODED BY MAHITO CHIBA 3612 NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN 3613 ----------------------------------------------------------------------- 3614 3615 REGENERATING AO INTEGRAL LIST IN C1 SYMMETRY FOR TDDFT ITERATIONS... 3616 3617 -------------------- 3618 2 ELECTRON INTEGRALS 3619 -------------------- 3620 3621 THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. 3622 STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. 3623 TWO ELECTRON INTEGRAL EVALUATION REQUIRES 90631 WORDS OF MEMORY. 3624 SCHWARZ INEQUALITY OVERHEAD: 5679 INTEGRALS, T= 0.05 3625 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 3626 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 3627 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 3628 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 1 3629 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 1 3630 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 1 3631 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1 3632 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1 3633 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 1 3634 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 1 3635 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 1 3636 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 1 3637 II,JST,KST,LST = 13 1 1 1 NREC = 1 INTLOC = 1 3638 II,JST,KST,LST = 14 1 1 1 NREC = 1 INTLOC = 1 3639 II,JST,KST,LST = 15 1 1 1 NREC = 1 INTLOC = 1 3640 II,JST,KST,LST = 16 1 1 1 NREC = 2 INTLOC = 4037 3641 II,JST,KST,LST = 17 1 1 1 NREC = 2 INTLOC = 4037 3642 II,JST,KST,LST = 18 1 1 1 NREC = 4 INTLOC = 53 3643 II,JST,KST,LST = 19 1 1 1 NREC = 7 INTLOC = 1467 3644 II,JST,KST,LST = 20 1 1 1 NREC = 7 INTLOC = 3008 3645 II,JST,KST,LST = 21 1 1 1 NREC = 8 INTLOC = 1992 3646 II,JST,KST,LST = 22 1 1 1 NREC = 8 INTLOC =12946 3647 II,JST,KST,LST = 23 1 1 1 NREC = 10 INTLOC = 795 3648 II,JST,KST,LST = 24 1 1 1 NREC = 10 INTLOC =11812 3649 II,JST,KST,LST = 25 1 1 1 NREC = 11 INTLOC =13696 3650 II,JST,KST,LST = 26 1 1 1 NREC = 12 INTLOC = 9585 3651 II,JST,KST,LST = 27 1 1 1 NREC = 13 INTLOC =14685 3652 II,JST,KST,LST = 28 1 1 1 NREC = 14 INTLOC = 6641 3653 II,JST,KST,LST = 29 1 1 1 NREC = 17 INTLOC = 7259 3654 II,JST,KST,LST = 30 1 1 1 NREC = 22 INTLOC = 1393 3655 II,JST,KST,LST = 31 1 1 1 NREC = 23 INTLOC = 6742 3656 II,JST,KST,LST = 32 1 1 1 NREC = 28 INTLOC = 6624 3657 II,JST,KST,LST = 33 1 1 1 NREC = 34 INTLOC = 9105 3658 II,JST,KST,LST = 34 1 1 1 NREC = 35 INTLOC =10665 3659 II,JST,KST,LST = 35 1 1 1 NREC = 37 INTLOC = 9599 3660 II,JST,KST,LST = 36 1 1 1 NREC = 38 INTLOC = 7392 3661 II,JST,KST,LST = 37 1 1 1 NREC = 41 INTLOC = 6504 3662 II,JST,KST,LST = 38 1 1 1 NREC = 42 INTLOC = 3994 3663 II,JST,KST,LST = 39 1 1 1 NREC = 46 INTLOC =12715 3664 II,JST,KST,LST = 40 1 1 1 NREC = 53 INTLOC = 9085 3665 II,JST,KST,LST = 41 1 1 1 NREC = 55 INTLOC = 4586 3666 II,JST,KST,LST = 42 1 1 1 NREC = 60 INTLOC = 3932 3667 II,JST,KST,LST = 43 1 1 1 NREC = 70 INTLOC = 5535 3668 II,JST,KST,LST = 44 1 1 1 NREC = 72 INTLOC = 4215 3669 II,JST,KST,LST = 45 1 1 1 NREC = 75 INTLOC =13955 3670 II,JST,KST,LST = 46 1 1 1 NREC = 78 INTLOC = 9548 3671 II,JST,KST,LST = 47 1 1 1 NREC = 81 INTLOC = 4674 3672 II,JST,KST,LST = 48 1 1 1 NREC = 82 INTLOC =10109 3673 II,JST,KST,LST = 49 1 1 1 NREC = 85 INTLOC =10204 3674 II,JST,KST,LST = 50 1 1 1 NREC = 87 INTLOC = 2177 3675 SCHWARZ INEQUALITY TEST SKIPPED 449383 INTEGRAL BLOCKS. 3676 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5742432 3677 384 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. 3678 ...... END OF TWO-ELECTRON INTEGRALS ..... 3679 CPU 0: STEP CPU TIME= 0.22 TOTAL CPU TIME= 18.7 ( 0.3 MIN) 3680 TOTAL WALL CLOCK TIME= 15.3 SECONDS, CPU UTILIZATION IS 122.16% 3681 3682 -TDDFT RUNTIME PARAMETERS- 3683 TRIPLET = F 3684 NONEQ = T 3685 NSTATE = 10 3686 IROOT = 1 3687 NTRIAL = 5 3688 MAXVEC = 50 3689 ILENG = 200 3690 MAXGRD = 87165 3691 NRAD = 48 3692 NLEB = 110 3693 GAS PHASE COMPUTATION 3694 3695 FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: 3696 SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1831915800 OF TYPE -S- 3697 ON ATOM NUMBER 7 HAS RADIAL NORMALIZATION= 1.000000 3698 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 172.2560000000 OF TYPE -S- 3699 ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 3700 3701 MEM1 = 5956160 MEM2 = 42875 MEMGRID= 894810 3702 MEMPCM= 0 MEMEFP= 0 3703 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 6893846 WORDS. 3704 3705 INITIAL VECTORS / MXVEC 10 / 500 3706 ITERATION # 1 3707 CURRENT VECTORS 1 TO 10 ( 10 VECTORS) 3708 STATE NUMBER 1 ENERGY = 4.706274 EV 3709 STATE NUMBER 2 ENERGY = 5.038618 EV 3710 STATE NUMBER 3 ENERGY = 5.523025 EV 3711 STATE NUMBER 4 ENERGY = 6.575284 EV 3712 STATE NUMBER 5 ENERGY = 6.835029 EV 3713 STATE NUMBER 6 ENERGY = 7.113134 EV 3714 STATE NUMBER 7 ENERGY = 7.210488 EV 3715 STATE NUMBER 8 ENERGY = 7.578019 EV 3716 STATE NUMBER 9 ENERGY = 7.879182 EV 3717 STATE NUMBER 10 ENERGY = 9.508714 EV 3718 MAX ERROR = 1.631E-01 / 1.000E-07 3719 ITERATION # 2 3720 CURRENT VECTORS 11 TO 30 ( 20 VECTORS) 3721 STATE NUMBER 1 ENERGY = 4.500145 EV 3722 STATE NUMBER 2 ENERGY = 4.702336 EV 3723 STATE NUMBER 3 ENERGY = 5.490274 EV 3724 STATE NUMBER 4 ENERGY = 5.808638 EV 3725 STATE NUMBER 5 ENERGY = 6.429980 EV 3726 STATE NUMBER 6 ENERGY = 6.594373 EV 3727 STATE NUMBER 7 ENERGY = 6.771659 EV 3728 STATE NUMBER 8 ENERGY = 6.868013 EV 3729 STATE NUMBER 9 ENERGY = 6.976681 EV 3730 STATE NUMBER 10 ENERGY = 7.533933 EV 3731 MAX ERROR = 7.288E-03 / 1.000E-07 3732 ITERATION # 3 3733 CURRENT VECTORS 31 TO 50 ( 20 VECTORS) 3734 STATE NUMBER 1 ENERGY = 4.487852 EV 3735 STATE NUMBER 2 ENERGY = 4.701055 EV 3736 STATE NUMBER 3 ENERGY = 5.488210 EV 3737 STATE NUMBER 4 ENERGY = 5.795195 EV 3738 STATE NUMBER 5 ENERGY = 6.344207 EV 3739 STATE NUMBER 6 ENERGY = 6.583231 EV 3740 STATE NUMBER 7 ENERGY = 6.763348 EV 3741 STATE NUMBER 8 ENERGY = 6.847673 EV 3742 STATE NUMBER 9 ENERGY = 6.931521 EV 3743 STATE NUMBER 10 ENERGY = 7.480652 EV 3744 MAX ERROR = 6.158E-04 / 1.000E-07 3745 ITERATION # 4 3746 CURRENT VECTORS 51 TO 70 ( 20 VECTORS) 3747 STATE NUMBER 1 ENERGY = 4.487684 EV 3748 STATE NUMBER 2 ENERGY = 4.701029 EV 3749 STATE NUMBER 3 ENERGY = 5.488090 EV 3750 STATE NUMBER 4 ENERGY = 5.794718 EV 3751 STATE NUMBER 5 ENERGY = 6.334929 EV 3752 STATE NUMBER 6 ENERGY = 6.582426 EV 3753 STATE NUMBER 7 ENERGY = 6.763060 EV 3754 STATE NUMBER 8 ENERGY = 6.845845 EV 3755 STATE NUMBER 9 ENERGY = 6.930421 EV 3756 STATE NUMBER 10 ENERGY = 7.480204 EV 3757 MAX ERROR = 2.014E-05 / 1.000E-07 3758 ITERATION # 5 3759 CURRENT VECTORS 71 TO 88 ( 18 VECTORS) 3760 STATE NUMBER 1 ENERGY = 4.487681 EV 3761 STATE NUMBER 2 ENERGY = 4.701029 EV 3762 STATE NUMBER 3 ENERGY = 5.488088 EV 3763 STATE NUMBER 4 ENERGY = 5.794706 EV 3764 STATE NUMBER 5 ENERGY = 6.334654 EV 3765 STATE NUMBER 6 ENERGY = 6.582401 EV 3766 STATE NUMBER 7 ENERGY = 6.763045 EV 3767 STATE NUMBER 8 ENERGY = 6.845773 EV 3768 STATE NUMBER 9 ENERGY = 6.930371 EV 3769 STATE NUMBER 10 ENERGY = 7.480176 EV 3770 MAX ERROR = 1.110E-06 / 1.000E-07 3771 ITERATION # 6 3772 CURRENT VECTORS 89 TO 102 ( 14 VECTORS) 3773 STATE NUMBER 1 ENERGY = 4.487681 EV 3774 STATE NUMBER 2 ENERGY = 4.701029 EV 3775 STATE NUMBER 3 ENERGY = 5.488088 EV 3776 STATE NUMBER 4 ENERGY = 5.794705 EV 3777 STATE NUMBER 5 ENERGY = 6.334644 EV 3778 STATE NUMBER 6 ENERGY = 6.582400 EV 3779 STATE NUMBER 7 ENERGY = 6.763044 EV 3780 STATE NUMBER 8 ENERGY = 6.845769 EV 3781 STATE NUMBER 9 ENERGY = 6.930367 EV 3782 STATE NUMBER 10 ENERGY = 7.480174 EV 3783 MAX ERROR = 1.042E-07 / 1.000E-07 3784 ITERATION # 7 3785 CURRENT VECTORS 103 TO 104 ( 2 VECTORS) 3786 STATE NUMBER 1 ENERGY = 4.487681 EV 3787 STATE NUMBER 2 ENERGY = 4.701029 EV 3788 STATE NUMBER 3 ENERGY = 5.488088 EV 3789 STATE NUMBER 4 ENERGY = 5.794705 EV 3790 STATE NUMBER 5 ENERGY = 6.334643 EV 3791 STATE NUMBER 6 ENERGY = 6.582400 EV 3792 STATE NUMBER 7 ENERGY = 6.763044 EV 3793 STATE NUMBER 8 ENERGY = 6.845769 EV 3794 STATE NUMBER 9 ENERGY = 6.930367 EV 3795 STATE NUMBER 10 ENERGY = 7.480174 EV 3796 MAX ERROR = 4.298E-08 / 1.000E-07 3797 3798 --------------------------------- 3799 R-TDDFT CALCULATION CONVERGED 3800 --------------------------------- 3801 NUMBER OF USED VECTORS / MAX = 104 / 500 3802 NUMBER OF ITERATIONS / MAX = 7 / 100 3803 NUMBER OF SINGLE EXCITATIONS = 2625 3804 NUMBER OF ATOMIC ORBITALS = 110 3805 NUMBER OF ELECTRONS = 70.0049871 3806 3807 ------------------- 3808 SINGLET EXCITATIONS 3809 ------------------- 3810 3811 STATE # 1 ENERGY = 4.487681 EV 3812 OSCILLATOR STRENGTH = 0.672234 3813 LAMBDA DIAGNOSTIC = 0.864 (RYDBERG/CHARGE TRANSFER CHARACTER) 3814 SYMMETRY OF STATE = BU 3815 EXCITATION DE-EXCITATION 3816 OCC VIR AMPLITUDE AMPLITUDE 3817 I A X(I->A) Y(A->I) 3818 --- --- -------- -------- 3819 34 36 -0.106535 -0.006257 3820 35 36 0.971166 -0.109449 3821 34 37 -0.110045 -0.021695 3822 35 37 -0.194966 -0.006088 3823 3824 STATE # 2 ENERGY = 4.701029 EV 3825 OSCILLATOR STRENGTH = 0.035808 3826 LAMBDA DIAGNOSTIC = 0.556 (RYDBERG/CHARGE TRANSFER CHARACTER) 3827 SYMMETRY OF STATE = BU 3828 EXCITATION DE-EXCITATION 3829 OCC VIR AMPLITUDE AMPLITUDE 3830 I A X(I->A) Y(A->I) 3831 --- --- -------- -------- 3832 34 36 -0.749497 -0.003606 3833 35 36 -0.209261 0.028786 3834 32 37 -0.060019 -0.010237 3835 35 37 -0.624236 -0.015172 3836 34 39 -0.034795 -0.001533 3837 3838 STATE # 3 ENERGY = 5.488088 EV 3839 OSCILLATOR STRENGTH = 0.000000 3840 LAMBDA DIAGNOSTIC = 0.791 (RYDBERG/CHARGE TRANSFER CHARACTER) 3841 SYMMETRY OF STATE = AG 3842 EXCITATION DE-EXCITATION 3843 OCC VIR AMPLITUDE AMPLITUDE 3844 I A X(I->A) Y(A->I) 3845 --- --- -------- -------- 3846 33 36 -0.790237 0.008827 3847 32 38 0.041198 -0.002757 3848 35 38 0.608039 0.017647 3849 33 39 -0.061915 -0.007192 3850 3851 STATE # 4 ENERGY = 5.794705 EV 3852 OSCILLATOR STRENGTH = 0.221314 3853 LAMBDA DIAGNOSTIC = 0.550 (RYDBERG/CHARGE TRANSFER CHARACTER) 3854 SYMMETRY OF STATE = BU 3855 EXCITATION DE-EXCITATION 3856 OCC VIR AMPLITUDE AMPLITUDE 3857 I A X(I->A) Y(A->I) 3858 --- --- -------- -------- 3859 34 36 0.632713 -0.071976 3860 35 36 -0.075791 0.014289 3861 32 37 0.161255 0.040163 3862 34 37 0.046713 0.001984 3863 35 37 -0.741140 0.071185 3864 33 38 0.033440 0.002986 3865 34 39 -0.132257 -0.039700 3866 3867 STATE # 5 ENERGY = 6.334643 EV 3868 OSCILLATOR STRENGTH = 0.000000 3869 LAMBDA DIAGNOSTIC = 0.742 (RYDBERG/CHARGE TRANSFER CHARACTER) 3870 SYMMETRY OF STATE = AG 3871 EXCITATION DE-EXCITATION 3872 OCC VIR AMPLITUDE AMPLITUDE 3873 I A X(I->A) Y(A->I) 3874 --- --- -------- -------- 3875 28 36 -0.052260 -0.000212 3876 33 36 -0.572130 0.080090 3877 33 37 0.298605 0.002768 3878 32 38 -0.110888 -0.023263 3879 34 38 -0.075366 -0.000314 3880 35 38 -0.744288 0.075363 3881 33 39 -0.068465 -0.020825 3882 25 41 -0.034995 -0.012057 3883 26 52 -0.033109 -0.016048 3884 3885 STATE # 6 ENERGY = 6.582400 EV 3886 OSCILLATOR STRENGTH = 0.000000 3887 LAMBDA DIAGNOSTIC = 0.426 (RYDBERG/CHARGE TRANSFER CHARACTER) 3888 SYMMETRY OF STATE = AG 3889 EXCITATION DE-EXCITATION 3890 OCC VIR AMPLITUDE AMPLITUDE 3891 I A X(I->A) Y(A->I) 3892 --- --- -------- -------- 3893 33 36 0.126139 -0.019970 3894 33 37 0.803524 -0.005810 3895 34 38 0.557223 0.001130 3896 35 38 0.160345 -0.019280 3897 3898 STATE # 7 ENERGY = 6.763044 EV 3899 OSCILLATOR STRENGTH = 0.085135 3900 LAMBDA DIAGNOSTIC = 0.876 (RYDBERG/CHARGE TRANSFER CHARACTER) 3901 SYMMETRY OF STATE = BU 3902 EXCITATION DE-EXCITATION 3903 OCC VIR AMPLITUDE AMPLITUDE 3904 I A X(I->A) Y(A->I) 3905 --- --- -------- -------- 3906 32 36 -0.843581 0.012082 3907 35 36 0.052033 -0.015260 3908 34 37 0.423368 -0.035324 3909 33 38 -0.094282 -0.012039 3910 32 39 -0.030072 -0.004022 3911 35 39 0.302240 0.015633 3912 33 45 -0.051674 -0.011839 3913 3914 STATE # 8 ENERGY = 6.845769 EV 3915 OSCILLATOR STRENGTH = 0.000000 3916 LAMBDA DIAGNOSTIC = 0.434 (RYDBERG/CHARGE TRANSFER CHARACTER) 3917 SYMMETRY OF STATE = AG 3918 EXCITATION DE-EXCITATION 3919 OCC VIR AMPLITUDE AMPLITUDE 3920 I A X(I->A) Y(A->I) 3921 --- --- -------- -------- 3922 33 36 0.135450 -0.023236 3923 28 37 -0.096254 -0.023580 3924 33 37 0.509528 -0.013846 3925 32 38 0.034687 0.005475 3926 34 38 -0.821550 0.014676 3927 35 38 0.174351 -0.023385 3928 34 45 -0.046840 -0.019571 3929 3930 STATE # 9 ENERGY = 6.930367 EV 3931 OSCILLATOR STRENGTH = 0.450278 3932 LAMBDA DIAGNOSTIC = 0.907 (RYDBERG/CHARGE TRANSFER CHARACTER) 3933 SYMMETRY OF STATE = BU 3934 EXCITATION DE-EXCITATION 3935 OCC VIR AMPLITUDE AMPLITUDE 3936 I A X(I->A) Y(A->I) 3937 --- --- -------- -------- 3938 32 36 -0.283026 0.005842 3939 34 36 0.039776 -0.008361 3940 35 36 -0.102135 0.045240 3941 34 37 -0.841590 0.083389 3942 28 38 -0.097685 -0.019101 3943 33 38 -0.254412 -0.001394 3944 32 39 0.047955 0.014041 3945 35 39 0.345402 0.009699 3946 30 52 0.032136 0.012946 3947 25 53 -0.032266 -0.014977 3948 3949 STATE # 10 ENERGY = 7.480174 EV 3950 OSCILLATOR STRENGTH = 0.031899 3951 LAMBDA DIAGNOSTIC = 0.903 (RYDBERG/CHARGE TRANSFER CHARACTER) 3952 SYMMETRY OF STATE = BU 3953 EXCITATION DE-EXCITATION 3954 OCC VIR AMPLITUDE AMPLITUDE 3955 I A X(I->A) Y(A->I) 3956 --- --- -------- -------- 3957 32 36 0.114673 0.000422 3958 32 37 -0.043085 -0.000571 3959 33 38 0.783260 -0.016720 3960 35 39 0.605089 0.001492 3961 33 45 -0.035439 -0.002559 3962 3963 SUMMARY OF TDDFT RESULTS 3964 3965 STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 3966 0 -> HARTREE EV X Y Z STRENGTH 3967 0 AG -384.6644423987 0.000 3968 1 BU -384.4995231645 4.488 2.4722 0.0498 0.0000 0.6722 3969 2 BU -384.4916827543 4.701 -0.5530 0.0712 0.0000 0.0358 3970 3 AG -384.4627588821 5.488 -0.0000 -0.0000 -0.0000 0.0000 3971 4 BU -384.4514908887 5.795 -0.8258 -0.9365 0.0000 0.2213 3972 5 AG -384.4316485458 6.335 0.0000 -0.0000 0.0000 0.0000 3973 6 AG -384.4225436420 6.582 -0.0000 0.0000 -0.0000 0.0000 3974 7 BU -384.4159050950 6.763 0.7146 0.0569 0.0000 0.0851 3975 8 AG -384.4128650099 6.846 -0.0000 0.0000 -0.0000 0.0000 3976 9 BU -384.4097560747 6.930 -1.6257 0.0950 -0.0000 0.4503 3977 10 BU -384.3895510643 7.480 0.3890 0.1508 0.0000 0.0319 3978 3979 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 3980 EV X Y Z DIP STRENGTH 3981 3982 1 -> 2 0.213 -0.0000 -0.0000 0.0000 0.0000 0.0000 3983 1 -> 3 1.000 6.0090 0.1122 -0.0000 6.0100 0.8853 3984 1 -> 4 1.307 -0.0000 -0.0000 -0.0000 0.0000 0.0000 3985 1 -> 5 1.847 -0.5012 -0.2236 -0.0000 0.5488 0.0136 3986 1 -> 6 2.095 0.5986 0.2032 0.0000 0.6322 0.0205 3987 1 -> 7 2.275 0.0000 0.0000 0.0000 0.0000 0.0000 3988 1 -> 8 2.358 0.9012 0.0392 -0.0000 0.9021 0.0470 3989 1 -> 9 2.443 -0.0000 -0.0000 0.0000 0.0000 0.0000 3990 1 -> 10 2.992 -0.0000 0.0000 0.0000 0.0000 0.0000 3991 2 -> 3 0.787 -1.3849 -0.2096 -0.0000 1.4007 0.0378 3992 2 -> 4 1.094 0.0000 0.0000 0.0000 0.0000 0.0000 3993 2 -> 5 1.634 1.1577 -0.8678 -0.0000 1.4468 0.0838 3994 2 -> 6 1.881 0.1887 0.1755 0.0000 0.2577 0.0031 3995 2 -> 7 2.062 0.0000 0.0000 -0.0000 0.0000 0.0000 3996 2 -> 8 2.145 3.7672 0.3129 0.0000 3.7802 0.7509 3997 2 -> 9 2.229 -0.0000 -0.0000 0.0000 0.0000 0.0000 3998 2 -> 10 2.779 -0.0000 0.0000 0.0000 0.0000 0.0000 3999 3 -> 4 0.307 -0.5836 0.7973 0.0000 0.9880 0.0073 4000 3 -> 5 0.847 0.0000 -0.0000 0.0000 0.0000 0.0000 4001 3 -> 6 1.094 0.0000 0.0000 -0.0000 0.0000 0.0000 4002 3 -> 7 1.275 2.7695 -0.0817 0.0000 2.7707 0.2398 4003 3 -> 8 1.358 -0.0000 0.0000 -0.0000 0.0000 0.0000 4004 3 -> 9 1.442 0.9306 0.0652 0.0000 0.9328 0.0307 4005 3 -> 10 1.992 -6.0449 0.0152 -0.0000 6.0450 1.7834 4006 4 -> 5 0.540 1.0113 -0.1532 0.0000 1.0229 0.0138 4007 4 -> 6 0.788 4.9317 -0.0542 -0.0000 4.9320 0.4694 4008 4 -> 7 0.968 -0.0000 0.0000 0.0000 0.0000 0.0000 4009 4 -> 8 1.051 -0.7435 0.0423 0.0000 0.7447 0.0143 4010 4 -> 9 1.136 -0.0000 -0.0000 -0.0000 0.0000 0.0000 4011 4 -> 10 1.685 0.0000 -0.0000 -0.0000 0.0000 0.0000 4012 5 -> 6 0.248 -0.0000 -0.0000 -0.0000 0.0000 0.0000 4013 5 -> 7 0.428 3.1620 -0.2152 -0.0000 3.1693 0.1054 4014 5 -> 8 0.511 0.0000 0.0000 0.0000 0.0000 0.0000 4015 5 -> 9 0.596 1.7959 0.1682 0.0000 1.8038 0.0475 4016 5 -> 10 1.146 1.9820 -0.2619 -0.0000 1.9993 0.1122 4017 6 -> 7 0.181 -0.7588 -0.4566 0.0000 0.8856 0.0035 4018 6 -> 8 0.263 0.0000 0.0000 -0.0000 0.0000 0.0000 4019 6 -> 9 0.348 -0.2393 1.4846 -0.0000 1.5038 0.0193 4020 6 -> 10 0.898 -0.5420 -0.9410 0.0000 1.0860 0.0259 4021 7 -> 8 0.083 -0.5888 0.1003 0.0000 0.5972 0.0007 4022 7 -> 9 0.167 0.0000 -0.0000 -0.0000 0.0000 0.0000 4023 7 -> 10 0.717 -0.0000 -0.0000 -0.0000 0.0000 0.0000 4024 8 -> 9 0.085 -0.6544 -0.4827 0.0000 0.8132 0.0014 4025 8 -> 10 0.634 -0.6919 0.2185 -0.0000 0.7256 0.0082 4026 9 -> 10 0.550 0.0000 0.0000 -0.0000 0.0000 0.0000 4027 4028 SELECTING EXCITED STATE IROOT= 1 AT E= -384.4995231645 4029 AS THE STATE OF INTEREST. 4030 4031 ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... 4032 CPU 0: STEP CPU TIME= 121.42 TOTAL CPU TIME= 140.1 ( 2.3 MIN) 4033 TOTAL WALL CLOCK TIME= 119.6 SECONDS, CPU UTILIZATION IS 117.12% 4034 4035 AN AIMPAC INPUT FILE IS BEING WRITTEN TO FILE 7 4036 4037 6914513 WORDS OF DYNAMIC MEMORY USED 4038 EXECUTION OF GAMESS TERMINATED NORMALLY Mon Aug 5 13:03:59 2019 4039 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. 4040Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL 4041Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL 4042 4043 ---------------------------------------- 4044 CPU timing information for all processes 4045 ======================================== 4046 0: 116.809 + 23.600 = 140.409 4047 1: 113.881 + 23.996 = 137.878 4048 2: 113.478 + 22.732 = 136.211 4049 3: 114.755 + 21.902 = 136.657 4050 ---------------------------------------- 4051Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL 4052Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL 4053 ddikick.x: exited gracefully. 4054unset echo 4055----- accounting info ----- 4056Files used on the master node jordan-wkst2 were: 4057-rw-r--r-- 1 shiv users 1469 Aug 5 13:02 /tmp/dvb_td.F05 4058-rw-r--r-- 1 shiv users 16201440 Aug 5 13:02 /tmp/dvb_td.F08 4059-rw-r--r-- 1 shiv users 17641568 Aug 5 13:02 /tmp/dvb_td.F08.001 4060-rw-r--r-- 1 shiv users 17641568 Aug 5 13:02 /tmp/dvb_td.F08.002 4061-rw-r--r-- 1 shiv users 17641568 Aug 5 13:02 /tmp/dvb_td.F08.003 4062-rw-r--r-- 1 shiv users 55705600 Aug 5 13:03 /tmp/dvb_td.F10 4063-rw-r--r-- 1 shiv users 3486640 Aug 5 13:02 /tmp/dvb_td.F22 4064-rw-r--r-- 1 shiv users 3486640 Aug 5 13:02 /tmp/dvb_td.F22.001 4065-rw-r--r-- 1 shiv users 3486640 Aug 5 13:02 /tmp/dvb_td.F22.002 4066-rw-r--r-- 1 shiv users 3486640 Aug 5 13:02 /tmp/dvb_td.F22.003 4067ls: No match. 4068ls: No match. 4069ls: No match. 4070Mon 05 Aug 2019 01:04:03 PM EDT 40710.154u 0.068s 2:02.95 0.1% 0+0k 0+8io 0pf+0w 4072