/usr/share/psi/efpfrag/ethene.efp is in psi4-data 1:0.3-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 | $ETHENE
Ethylene (ethene) Elec.: 6-31+G* Rest: 6-311++G(3df,2p)
COORDINATES (BOHR)
A01C1 -1.2611949310 0.0001644205 0.0000000000 12.0000000 6.0
A02C2 1.2611949310 0.0001644205 0.0000000000 12.0000000 6.0
A03H3 -2.3315216175 1.7443626100 0.0000000000 1.0078250 1.0
A04H4 2.3315216175 1.7443626100 0.0000000000 1.0078250 1.0
A05H5 -2.3262835643 -1.7463203373 0.0000000000 1.0078250 1.0
A06H6 2.3262835643 -1.7463203373 0.0000000000 1.0078250 1.0
BO21 0.0000000000 0.0001644205 0.0000000000 0.0000000 0.0
BO31 -1.7963582743 0.8722635153 0.0000000000 0.0000000 0.0
BO42 1.7963582743 0.8722635153 0.0000000000 0.0000000 0.0
BO51 -1.7937392477 -0.8730779584 0.0000000000 0.0000000 0.0
BO62 1.7937392477 -0.8730779584 0.0000000000 0.0000000 0.0
STOP
MONOPOLES
A01C1 -5.6505708031 6.00000
A02C2 -5.6505708031 6.00000
A03H3 -0.7057640278 1.00000
A04H4 -0.7057640278 1.00000
A05H5 -0.7062259063 1.00000
A06H6 -0.7062259063 1.00000
BO21 -0.3263933361 0.00000
BO31 -0.3754000501 0.00000
BO42 -0.3754000501 0.00000
BO51 -0.3988425447 0.00000
BO62 -0.3988425447 0.00000
STOP
DIPOLES
A01C1 0.0234394740 0.0003148266 0.0000000000
A02C2 -0.0234394740 0.0003148266 0.0000000000
A03H3 -0.0151020741 0.0194389302 0.0000000000
A04H4 0.0151020741 0.0194389302 0.0000000000
A05H5 -0.0150758245 -0.0195690081 0.0000000000
A06H6 0.0150758245 -0.0195690081 0.0000000000
BO21 0.0000000000 -0.0021023811 0.0000000000
BO31 0.0904011231 -0.2232640010 0.0000000000
BO42 -0.0904011231 -0.2232640010 0.0000000000
BO51 0.1024540651 0.2029715542 0.0000000000
BO62 -0.1024540651 0.2029715542 0.0000000000
STOP
QUADRUPOLES
A01C1 -3.9721105867 -4.2043393697 -4.3833973602 0.0005296998 >
0.0000000000 0.0000000000
A02C2 -3.9721105867 -4.2043393697 -4.3833973602 -0.0005296998 >
0.0000000000 0.0000000000
A03H3 -0.3899929925 -0.3798583116 -0.3944025327 -0.0073095472 >
0.0000000000 0.0000000000
A04H4 -0.3899929925 -0.3798583116 -0.3944025327 0.0073095472 >
0.0000000000 0.0000000000
A05H5 -0.3906507762 -0.3804809089 -0.3950169502 0.0072511752 >
0.0000000000 0.0000000000
A06H6 -0.3906507762 -0.3804809089 -0.3950169502 -0.0072511752 >
0.0000000000 0.0000000000
BO21 0.5381187995 0.8500670639 -0.3643914738 0.0000000000 >
0.0000000000 0.0000000000
BO31 -0.3296521853 -0.3117297637 -0.3386150321 0.0144772917 >
0.0000000000 0.0000000000
BO42 -0.3296521853 -0.3117297637 -0.3386150321 -0.0144772917 >
0.0000000000 0.0000000000
BO51 -0.3712518966 -0.3644576054 -0.3735667190 -0.0036033894 >
0.0000000000 0.0000000000
BO62 -0.3712518966 -0.3644576054 -0.3735667190 0.0036033894 >
0.0000000000 0.0000000000
STOP
OCTUPOLES
A01C1 -0.5959266747 0.0031543841 0.0000000000 0.0003426865 >
0.0000000000 0.0026814036 0.0000000000 -0.3720728833 >
0.0008702088 0.0000000000
A02C2 0.5959266747 0.0031543841 0.0000000000 0.0003426865 >
0.0000000000 -0.0026814036 0.0000000000 0.3720728833 >
0.0008702088 0.0000000000
A03H3 0.0536288412 -0.0832402017 0.0000000000 -0.0276154536 >
0.0000000000 0.0242338976 0.0000000000 0.0168303661 >
-0.0234230427 0.0000000000
A04H4 -0.0536288412 -0.0832402017 0.0000000000 -0.0276154536 >
0.0000000000 -0.0242338976 0.0000000000 -0.0168303661 >
-0.0234230427 0.0000000000
A05H5 0.0530140538 0.0827625428 0.0000000000 0.0274009816 >
0.0000000000 0.0240085019 0.0000000000 0.0166356148 >
0.0232534866 0.0000000000
A06H6 -0.0530140538 0.0827625428 0.0000000000 0.0274009816 >
0.0000000000 -0.0240085019 0.0000000000 -0.0166356148 >
0.0232534866 0.0000000000
BO21 0.0000000000 -0.0138011025 0.0000000000 -0.0041402291 >
0.0000000000 0.0000000000 0.0000000000 0.0000000000 >
-0.0041986309 0.0000000000
BO31 0.2707703933 -0.8361035769 0.0000000000 -0.2807164812 >
0.0000000000 0.0859449880 0.0000000000 0.0916334721 >
-0.2751771673 0.0000000000
BO42 -0.2707703933 -0.8361035769 0.0000000000 -0.2807164812 >
0.0000000000 -0.0859449880 0.0000000000 -0.0916334721 >
-0.2751771673 0.0000000000
BO51 0.3288633325 0.7281875318 0.0000000000 0.2441512707 >
0.0000000000 0.1136710683 0.0000000000 0.1098202461 >
0.2444260407 0.0000000000
BO62 -0.3288633325 0.7281875318 0.0000000000 0.2441512707 >
0.0000000000 -0.1136710683 0.0000000000 -0.1098202461 >
0.2444260407 0.0000000000
STOP
POLARIZABLE POINTS
CT1 1.9927798597 -1.1767860644 -0.0000000004
3.6136647938 4.3783565996 1.8492810698 -2.1167824217 >
-0.0000000043 0.0000000013 -1.3251960401 -0.0000000011 >
0.0000000027
CT2 -1.9927798597 -1.1767860647 0.0000000000
3.6136647926 4.3783566002 1.8492810710 2.1167824141 >
0.0000000004 0.0000000001 1.3251960404 0.0000000002 >
-0.0000000014
CT3 -1.9958613241 1.1756350234 -0.0000000005
3.6232011818 4.3748061579 1.8510558457 -2.1198991916 >
0.0000000052 -0.0000000017 -1.3290815081 0.0000000014 >
0.0000000000
CT4 0.0000000000 0.0005287543 -0.6086795294
10.9682541286 3.0697921772 7.4879396505 -0.0000000019 >
-0.0000000032 -0.0026501766 -0.0000000023 0.0000000048 >
-0.0032635374
CT5 1.9958613241 1.1756350232 -0.0000000004
3.6232011902 4.3748061600 1.8510558463 2.1198991989 >
-0.0000000037 -0.0000000011 1.3290815086 -0.0000000009 >
-0.0000000025
CT6 0.0000000000 0.0005287546 0.6086795307
10.9682541727 3.0697921821 7.4879396866 0.0000000002 >
0.0000000052 0.0026501780 -0.0000000007 0.0000000053 >
0.0032635385
STOP
DYNAMIC POLARIZABLE POINTS
CT 1 1.9927798597 -1.1767860644 -0.0000000004 -- FOR W= 0.002792I A.U.
3.6137226323 4.3780704871 1.8491215464 -2.1168765036 >
-0.0000000043 0.0000000013 -1.3254780950 -0.0000000011 >
0.0000000012
CT 2 -1.9927798597 -1.1767860647 0.0000000000
3.6137226387 4.3780704870 1.8491215476 2.1168765035 >
0.0000000004 0.0000000001 1.3254780953 0.0000000001 >
0.0000000001
CT 3 -1.9958613241 1.1756350234 -0.0000000005
3.6232553724 4.3745157229 1.8508887600 -2.1200011195 >
0.0000000052 -0.0000000017 -1.3293959201 0.0000000014 >
-0.0000000015
CT 4 0.0000000000 0.0005287543 -0.6086795294
10.9671841760 3.0703377384 7.4877097464 -0.0000000013 >
-0.0000000019 -0.0026516485 -0.0000000011 -0.0000000001 >
-0.0032686188
CT 5 1.9958613241 1.1756350232 -0.0000000004
3.6232553730 4.3745157243 1.8508887606 2.1200011205 >
-0.0000000036 -0.0000000011 1.3293959207 -0.0000000009 >
-0.0000000010
CT 6 0.0000000000 0.0005287546 0.6086795307
10.9671842200 3.0703377433 7.4877097825 0.0000000007 >
0.0000000040 0.0026516499 0.0000000006 0.0000000004 >
0.0032686200
CT 1 1.9927798597 -1.1767860644 -0.0000000004 -- FOR W= 0.015107I A.U.
3.6122979213 4.3752117046 1.8489728294 -2.1132480759 >
-0.0000000043 0.0000000013 -1.3241493549 -0.0000000011 >
0.0000000012
CT 2 -1.9927798597 -1.1767860647 0.0000000000
3.6122979276 4.3752117045 1.8489728306 2.1132480757 >
0.0000000004 0.0000000001 1.3241493552 0.0000000001 >
0.0000000001
CT 3 -1.9958613241 1.1756350234 -0.0000000005
3.6218166205 4.3716601461 1.8507382332 -2.1163719316 >
0.0000000052 -0.0000000017 -1.3280629161 0.0000000014 >
-0.0000000014
CT 4 0.0000000000 0.0005287543 -0.6086795294
10.9392059009 3.0684294762 7.4750357300 -0.0000000013 >
-0.0000000019 -0.0026491018 -0.0000000011 -0.0000000001 >
-0.0032596794
CT 5 1.9958613241 1.1756350232 -0.0000000004
3.6218166211 4.3716601474 1.8507382337 2.1163719326 >
-0.0000000036 -0.0000000011 1.3280629166 -0.0000000009 >
-0.0000000010
CT 6 0.0000000000 0.0005287546 0.6086795307
10.9392059448 3.0684294811 7.4750357659 0.0000000007 >
0.0000000040 0.0026491031 0.0000000006 0.0000000004 >
0.0032596806
CT 1 1.9927798597 -1.1767860644 -0.0000000004 -- FOR W= 0.039002I A.U.
3.6038898219 4.3585365760 1.8480666137 -2.0922840549 >
-0.0000000042 0.0000000013 -1.3164130547 -0.0000000011 >
0.0000000012
CT 2 -1.9927798597 -1.1767860647 0.0000000000
3.6038898282 4.3585365758 1.8480666149 2.0922840548 >
0.0000000004 0.0000000001 1.3164130550 0.0000000001 >
0.0000000001
CT 3 -1.9958613241 1.1756350234 -0.0000000005
3.6133272929 4.3550036891 1.8498214772 -2.0954031866 >
0.0000000051 -0.0000000016 -1.3203017866 0.0000000014 >
-0.0000000014
CT 4 0.0000000000 0.0005287543 -0.6086795294
10.7783144119 3.0572902992 7.4018206128 -0.0000000013 >
-0.0000000018 -0.0026342596 -0.0000000011 -0.0000000001 >
-0.0032083724
CT 5 1.9958613241 1.1756350232 -0.0000000004
3.6133272935 4.3550036904 1.8498214777 2.0954031876 >
-0.0000000036 -0.0000000011 1.3203017871 -0.0000000009 >
-0.0000000010
CT 6 0.0000000000 0.0005287546 0.6086795307
10.7783144547 3.0572903041 7.4018206484 0.0000000007 >
0.0000000039 0.0026342609 0.0000000006 0.0000000004 >
0.0032083735
CT 1 1.9927798597 -1.1767860644 -0.0000000004 -- FOR W= 0.077996I A.U.
3.5736326692 4.3009444017 1.8444375515 -2.0223761282 >
-0.0000000040 0.0000000013 -1.2898789235 -0.0000000011 >
0.0000000011
CT 2 -1.9927798597 -1.1767860647 0.0000000000
3.5736326755 4.3009444016 1.8444375528 2.0223761281 >
0.0000000004 0.0000000001 1.2898789239 0.0000000001 >
0.0000000001
CT 3 -1.9958613241 1.1756350234 -0.0000000005
3.5827979514 4.2974756443 1.8461562494 -2.0254753136 >
0.0000000048 -0.0000000016 -1.2936824475 0.0000000014 >
-0.0000000014
CT 4 0.0000000000 0.0005287543 -0.6086795294
10.2512460637 3.0187100544 7.1578529740 -0.0000000013 >
-0.0000000017 -0.0025831695 -0.0000000011 -0.0000000001 >
-0.0030414901
CT 5 1.9958613241 1.1756350232 -0.0000000004
3.5827979520 4.2974756456 1.8461562499 2.0254753146 >
-0.0000000034 -0.0000000011 1.2936824480 -0.0000000009 >
-0.0000000009
CT 6 0.0000000000 0.0005287546 0.6086795307
10.2512461034 3.0187100592 7.1578530083 0.0000000007 >
0.0000000037 0.0025831708 0.0000000006 0.0000000004 >
0.0030414912
CT 1 1.9927798597 -1.1767860644 -0.0000000004 -- FOR W= 0.138651I A.U.
3.4836261936 4.1451085023 1.8309339816 -1.8499754096 >
-0.0000000034 0.0000000012 -1.2195054296 -0.0000000011 >
0.0000000010
CT 2 -1.9927798597 -1.1767860647 0.0000000000
3.4836261997 4.1451085021 1.8309339828 1.8499754095 >
0.0000000003 0.0000000001 1.2195054299 0.0000000001 >
0.0000000001
CT 3 -1.9958613241 1.1756350234 -0.0000000005
3.4921110815 4.1418104866 1.8325569406 -1.8529970265 >
0.0000000041 -0.0000000015 -1.2230826408 0.0000000014 >
-0.0000000012
CT 4 0.0000000000 0.0005287543 -0.6086795294
9.0150850086 2.9135263709 6.5581074461 -0.0000000013 >
-0.0000000015 -0.0024463324 -0.0000000010 -0.0000000001 >
-0.0026575876
CT 5 1.9958613241 1.1756350232 -0.0000000004
3.4921110822 4.1418104878 1.8325569412 1.8529970275 >
-0.0000000029 -0.0000000010 1.2230826413 -0.0000000009 >
-0.0000000008
CT 6 0.0000000000 0.0005287546 0.6086795307
9.0150850410 2.9135263755 6.5581074771 0.0000000007 >
0.0000000032 0.0024463337 0.0000000005 0.0000000004 >
0.0026575885
CT 1 1.9927798597 -1.1767860644 -0.0000000004 -- FOR W= 0.233223I A.U.
3.2453624044 3.7880609338 1.7816928143 -1.5220138616 >
-0.0000000024 0.0000000011 -1.0658683242 -0.0000000011 >
0.0000000008
CT 2 -1.9927798597 -1.1767860647 0.0000000000
3.2453624099 3.7880609335 1.7816928155 1.5220138615 >
0.0000000002 0.0000000001 1.0658683244 0.0000000001 >
0.0000000001
CT 3 -1.9958613241 1.1756350234 -0.0000000005
3.2525133387 3.7851388977 1.7831094159 -1.5247722053 >
0.0000000030 -0.0000000014 -1.0689503510 0.0000000014 >
-0.0000000010
CT 4 0.0000000000 0.0005287543 -0.6086795294
6.9197139825 2.6688356142 5.4317133210 -0.0000000011 >
-0.0000000011 -0.0021414923 -0.0000000009 -0.0000000001 >
-0.0020330299
CT 5 1.9958613241 1.1756350232 -0.0000000004
3.2525133393 3.7851388989 1.7831094164 1.5247722061 >
-0.0000000021 -0.0000000009 1.0689503514 -0.0000000009 >
-0.0000000006
CT 6 0.0000000000 0.0005287546 0.6086795307
6.9197140029 2.6688356182 5.4317133460 0.0000000006 >
0.0000000023 0.0021414934 0.0000000005 0.0000000005 >
0.0020330307
CT 1 1.9927798597 -1.1767860644 -0.0000000004 -- FOR W= 0.385897I A.U.
2.7211163950 3.1061270011 1.6261104133 -1.0489090117 >
-0.0000000014 0.0000000008 -0.7999197166 -0.0000000010 >
0.0000000006
CT 2 -1.9927798597 -1.1767860647 0.0000000000
2.7211163994 3.1061270007 1.6261104144 1.0489090116 >
0.0000000001 0.0000000001 0.7999197168 0.0000000001 >
0.0000000001
CT 3 -1.9958613241 1.1756350234 -0.0000000005
2.7262383724 3.1038660097 1.6271787715 -1.0510246541 >
0.0000000017 -0.0000000010 -0.8021464197 0.0000000012 >
-0.0000000008
CT 4 0.0000000000 0.0005287543 -0.6086795294
4.4601187658 2.1923100049 3.8648656769 -0.0000000009 >
-0.0000000007 -0.0015997218 -0.0000000007 -0.0000000001 >
-0.0013437115
CT 5 1.9958613241 1.1756350232 -0.0000000004
2.7262383729 3.1038660106 1.6271787720 1.0510246546 >
-0.0000000012 -0.0000000007 0.8021464200 -0.0000000008 >
-0.0000000005
CT 6 0.0000000000 0.0005287546 0.6086795307
4.4601187738 2.1923100078 3.8648656937 0.0000000005 >
0.0000000013 0.0015997226 0.0000000004 0.0000000006 >
0.0013437121
CT 1 1.9927798597 -1.1767860644 -0.0000000004 -- FOR W= 0.649114I A.U.
1.8707079418 2.0968218966 1.2643877127 -0.5494445814 >
-0.0000000006 0.0000000005 -0.4656912564 -0.0000000007 >
0.0000000004
CT 2 -1.9927798597 -1.1767860647 0.0000000000
1.8707079445 2.0968218962 1.2643877135 0.5494445814 >
0.0000000001 0.0000000001 0.4656912565 0.0000000001 >
0.0000000000
CT 3 -1.9958613241 1.1756350234 -0.0000000005
1.8735245556 2.0954141002 1.2650191514 -0.5506015645 >
0.0000000007 -0.0000000006 -0.4668744327 0.0000000009 >
-0.0000000006
CT 4 0.0000000000 0.0005287543 -0.6086795294
2.4091010699 1.4826224735 2.2748036211 -0.0000000005 >
-0.0000000003 -0.0009163816 -0.0000000005 -0.0000000001 >
-0.0007763684
CT 5 1.9958613241 1.1756350232 -0.0000000004
1.8735245561 2.0954141008 1.2650191517 0.5506015648 >
-0.0000000005 -0.0000000004 0.4668744329 -0.0000000006 >
-0.0000000004
CT 6 0.0000000000 0.0005287546 0.6086795307
2.4091010705 1.4826224751 2.2748036300 0.0000000003 >
0.0000000006 0.0009163821 0.0000000002 0.0000000005 >
0.0007763688
CT 1 1.9927798597 -1.1767860644 -0.0000000004 -- FOR W= 1.153904I A.U.
0.9457123468 1.0458019532 0.7276616700 -0.1950608364 >
-0.0000000002 0.0000000002 -0.1870714050 -0.0000000004 >
0.0000000003
CT 2 -1.9927798597 -1.1767860647 0.0000000000
0.9457123480 1.0458019529 0.7276616704 0.1950608364 >
0.0000000000 0.0000000000 0.1870714050 0.0000000000 >
0.0000000000
CT 3 -1.9958613241 1.1756350234 -0.0000000005
0.9467476276 1.0451535675 0.7279115412 -0.1954390947 >
0.0000000003 -0.0000000003 -0.1874694048 0.0000000005 >
-0.0000000003
CT 4 0.0000000000 0.0005287543 -0.6086795294
1.0582907340 0.7545182783 1.0607350435 -0.0000000002 >
-0.0000000001 -0.0003722154 -0.0000000002 -0.0000000001 >
-0.0003514354
CT 5 1.9958613241 1.1756350232 -0.0000000004
0.9467476278 1.0451535678 0.7279115414 0.1954390949 >
-0.0000000002 -0.0000000002 0.1874694049 -0.0000000003 >
-0.0000000002
CT 6 0.0000000000 0.0005287546 0.6086795307
1.0582907328 0.7545182787 1.0607350470 0.0000000001 >
0.0000000002 0.0003722156 0.0000000001 0.0000000003 >
0.0003514357
CT 1 1.9927798597 -1.1767860644 -0.0000000004 -- FOR W= 2.307592I A.U.
0.3124205274 0.3408096629 0.2669970529 -0.0422868811 >
0.0000000000 0.0000000001 -0.0455664251 -0.0000000001 >
0.0000000001
CT 2 -1.9927798597 -1.1767860647 0.0000000000
0.3124205278 0.3408096629 0.2669970530 0.0422868811 >
0.0000000000 0.0000000000 0.0455664251 0.0000000000 >
0.0000000000
CT 3 -1.9958613241 1.1756350234 -0.0000000005
0.3126404150 0.3406185809 0.2670509058 -0.0423492501 >
0.0000000001 -0.0000000001 -0.0456398703 0.0000000002 >
-0.0000000001
CT 4 0.0000000000 0.0005287543 -0.6086795294
0.3327061930 0.2621244713 0.3536489284 -0.0000000001 >
0.0000000000 -0.0001026916 -0.0000000001 0.0000000000 >
-0.0001033675
CT 5 1.9958613241 1.1756350232 -0.0000000004
0.3126404151 0.3406185810 0.2670509059 0.0423492501 >
0.0000000000 -0.0000000001 0.0456398703 -0.0000000001 >
-0.0000000001
CT 6 0.0000000000 0.0005287546 0.6086795307
0.3327061924 0.2621244713 0.3536489293 0.0000000000 >
0.0000000000 0.0001026916 0.0000000000 0.0000000001 >
0.0001033676
CT 1 1.9927798597 -1.1767860644 -0.0000000004 -- FOR W= 5.957643I A.U.
0.0539093750 0.0579233092 0.0488989007 -0.0049700590 >
0.0000000000 0.0000000000 -0.0058093086 0.0000000000 >
0.0000000000
CT 2 -1.9927798597 -1.1767860647 0.0000000000
0.0539093750 0.0579233092 0.0488989007 0.0049700590 >
0.0000000000 0.0000000000 0.0058093086 0.0000000000 >
0.0000000000
CT 3 -1.9958613241 1.1756350234 -0.0000000005
0.0539337243 0.0578955638 0.0489043737 -0.0049743594 >
0.0000000000 0.0000000000 -0.0058161536 0.0000000000 >
0.0000000000
CT 4 0.0000000000 0.0005287543 -0.6086795294
0.0565206022 0.0480618788 0.0636428158 0.0000000000 >
0.0000000000 -0.0000161736 0.0000000000 0.0000000000 >
-0.0000164435
CT 5 1.9958613241 1.1756350232 -0.0000000004
0.0539337244 0.0578955638 0.0489043737 0.0049743594 >
0.0000000000 0.0000000000 0.0058161536 0.0000000000 >
0.0000000000
CT 6 0.0000000000 0.0005287546 0.6086795307
0.0565206021 0.0480618788 0.0636428160 0.0000000000 >
0.0000000000 0.0000161737 0.0000000000 0.0000000000 >
0.0000164435
CT 1 1.9927798597 -1.1767860644 -0.0000000004 -- FOR W=32.239080I A.U.
0.0019351425 0.0020634120 0.0017771734 -0.0001556118 >
0.0000000000 0.0000000000 -0.0001866136 0.0000000000 >
0.0000000000
CT 2 -1.9927798597 -1.1767860647 0.0000000000
0.0019351425 0.0020634120 0.0017771734 0.0001556118 >
0.0000000000 0.0000000000 0.0001866136 0.0000000000 >
0.0000000000
CT 3 -1.9958613241 1.1756350234 -0.0000000005
0.0019358975 0.0020624977 0.0017773258 -0.0001557129 >
0.0000000000 0.0000000000 -0.0001868123 0.0000000000 >
0.0000000000
CT 4 0.0000000000 0.0005287543 -0.6086795294
0.0020239911 0.0017734498 0.0023184042 0.0000000000 >
0.0000000000 -0.0000005816 0.0000000000 0.0000000000 >
-0.0000005920
CT 5 1.9958613241 1.1756350232 -0.0000000004
0.0019358975 0.0020624977 0.0017773258 0.0001557129 >
0.0000000000 0.0000000000 0.0001868123 0.0000000000 >
0.0000000000
CT 6 0.0000000000 0.0005287546 0.6086795307
0.0020239911 0.0017734498 0.0023184042 0.0000000000 >
0.0000000000 0.0000005816 0.0000000000 0.0000000000 >
0.0000005920
STOP
PROJECTION BASIS SET
A01C1 -1.2611949310 0.0001644205 0.0000000000 4.0
S 6
1 4563.2400000000 0.77820176
2 682.0240000000 1.44869481
3 154.9730000000 2.38308933
4 44.4553000000 3.20008901
5 13.0290000000 3.01300444
6 1.8277300000 0.24759863
L 3
7 20.9642000000 0.80062852 2.57359222
8 4.8033100000 2.12741989 2.40824822
9 1.4593300000 -0.00286791 1.86528133
L 1
10 0.4834560000 0.41321665 0.57462733
L 1
11 0.1455850000 0.16797613 0.12818461
L 1
12 0.0438000000 0.06823633 0.02856161
D 1
13 2.5040000000 8.20388425
D 1
14 0.6260000000 0.72512777
D 1
15 0.1565000000 0.06409285
F 1
16 0.8000000000 0.89105994
A02C2 1.2611949310 0.0001644205 0.0000000000 4.0
S 6
17 4563.2400000000 0.77820176
18 682.0240000000 1.44869481
19 154.9730000000 2.38308933
20 44.4553000000 3.20008901
21 13.0290000000 3.01300444
22 1.8277300000 0.24759863
L 3
23 20.9642000000 0.80062852 2.57359222
24 4.8033100000 2.12741989 2.40824822
25 1.4593300000 -0.00286791 1.86528133
L 1
26 0.4834560000 0.41321665 0.57462733
L 1
27 0.1455850000 0.16797613 0.12818461
L 1
28 0.0438000000 0.06823633 0.02856161
D 1
29 2.5040000000 8.20388425
D 1
30 0.6260000000 0.72512777
D 1
31 0.1565000000 0.06409285
F 1
32 0.8000000000 0.89105994
A03H3 -2.3315216175 1.7443626100 0.0000000000 1.0
S 3
33 33.8650000000 0.25506932
34 5.0947900000 0.46010866
35 1.1587900000 0.67832145
S 1
36 0.3258400000 0.30737135
S 1
37 0.1027410000 0.12933556
S 1
38 0.0360000000 0.05890294
P 1
39 1.5000000000 2.36621477
P 1
40 0.3750000000 0.41829163
A04H4 2.3315216175 1.7443626100 0.0000000000 1.0
S 3
41 33.8650000000 0.25506932
42 5.0947900000 0.46010866
43 1.1587900000 0.67832145
S 1
44 0.3258400000 0.30737135
S 1
45 0.1027410000 0.12933556
S 1
46 0.0360000000 0.05890294
P 1
47 1.5000000000 2.36621477
P 1
48 0.3750000000 0.41829163
A05H5 -2.3262835643 -1.7463203373 0.0000000000 1.0
S 3
49 33.8650000000 0.25506932
50 5.0947900000 0.46010866
51 1.1587900000 0.67832145
S 1
52 0.3258400000 0.30737135
S 1
53 0.1027410000 0.12933556
S 1
54 0.0360000000 0.05890294
P 1
55 1.5000000000 2.36621477
P 1
56 0.3750000000 0.41829163
A06H6 2.3262835643 -1.7463203373 0.0000000000 1.0
S 3
57 33.8650000000 0.25506932
58 5.0947900000 0.46010866
59 1.1587900000 0.67832145
S 1
60 0.3258400000 0.30737135
S 1
61 0.1027410000 0.12933556
S 1
62 0.0360000000 0.05890294
P 1
63 1.5000000000 2.36621477
P 1
64 0.3750000000 0.41829163
STOP
MULTIPLICITY 1
STOP
PROJECTION WAVEFUNCTION 6 130
1 1-7.60966578E-03-1.46466484E-02 1.87987043E-02 3.53632449E-03 1.20053544E-10
1 2 3.94297397E-02 2.95654073E-02 5.68301493E-03 1.83956330E-10 3.71411699E-02
1 3 2.37145614E-02-1.82578352E-02 1.76546455E-10 4.36536389E-02 8.51050539E-03
1 4-2.53279172E-02 2.43827706E-11-6.60546739E-04-1.27109381E-03-9.77483971E-04
1 5 1.82984485E-03 2.31281626E-12-6.09381917E-16-6.61102845E-04-1.71725001E-03
1 6-3.73415949E-03 1.44909372E-02 1.82395214E-11-7.00702575E-15-4.22257530E-03
1 7-7.57737591E-03-1.11391442E-02 8.34855556E-03 1.41626781E-11-1.15564033E-14
1 8 1.96941859E-03-1.73668113E-03 2.03379954E-12 3.14347361E-03 7.24418560E-12
1 9-1.76954999E-03 3.89967073E-12-1.06450578E-03-2.28185377E-04-3.12048608E-15
1 10 5.55215363E-02 9.83119731E-02-9.15141301E-02 1.39251673E-01 1.20053544E-10
1 11-2.45830775E-01-1.34949628E-01 2.06968544E-01 1.83956330E-10-2.11673553E-01
1 12-8.44228841E-02 1.38097958E-01 1.76546455E-10-5.07758137E-02 6.52350232E-03
1 13 1.46869105E-02 2.43827706E-11 5.93452866E-03 1.62090003E-03 6.69008896E-03
1 14 4.20279545E-03-2.31281626E-12-6.09381917E-16 1.17108776E-02-6.01764245E-03
1 15 2.23819012E-02 2.28570475E-02-1.82395214E-11-7.00702575E-15 2.54324005E-02
1 16 1.16499307E-02 2.34067447E-02 1.27129410E-02-1.41626781E-11-1.15564033E-14
1 17 3.86119846E-04 6.44927600E-03 2.03379954E-12 1.99507911E-03 7.24418560E-12
1 18-5.88519321E-03 3.89967073E-12 1.98320298E-03-2.19181848E-03 3.12048608E-15
1 19-1.02063744E-02-2.45829407E-02-1.20947544E-02 1.18149256E-02 8.44343208E-04
1 20 3.01467446E-04 3.39435110E-12 1.18981682E-03 8.69180594E-04 9.81980397E-12
1 21 1.39663700E-02 3.85302852E-02 1.81320635E-02 6.04599182E-03-2.61675293E-03
1 22 2.18455649E-03 3.39435110E-12-5.26064259E-03 3.97046200E-03 9.81980397E-12
1 23 7.77900474E-03 1.03099484E-02 6.63222915E-03-1.80763134E-02-4.19124423E-04
1 24-3.54208875E-04 3.39953867E-12 4.97552384E-04-1.97296988E-03 9.82016750E-12
1 25-1.91010126E-01-2.70587867E-01-7.69754459E-02-6.06082448E-04 6.43674199E-03
1 26-1.08724507E-02 3.39953867E-12 6.41819281E-03-1.28119882E-02 9.82016750E-12
2 1-5.55215363E-02-9.83119732E-02-9.15141301E-02-1.39251673E-01-1.18419002E-11
2 2 2.45830775E-01-1.34949627E-01-2.06968544E-01-1.81451744E-11 2.11673553E-01
2 3-8.44228840E-02-1.38097959E-01-1.74142755E-11 5.07758138E-02 6.52350234E-03
2 4-1.46869106E-02-2.40507964E-12-5.93452866E-03-1.62090003E-03-6.69008897E-03
2 5 4.20279545E-03-2.28132700E-13 6.01085114E-17-1.17108776E-02 6.01764243E-03
2 6-2.23819012E-02 2.28570475E-02-1.79911883E-12 6.91162430E-16-2.54324005E-02
2 7-1.16499307E-02-2.34067447E-02 1.27129410E-02-1.39698516E-12 1.13990615E-15
2 8 3.86119854E-04-6.44927601E-03-2.00610913E-13-1.99507910E-03-7.14555520E-13
2 9-5.88519321E-03-3.84657627E-13 1.98320298E-03 2.19181848E-03 3.07800031E-16
2 10 7.60966590E-03 1.46466486E-02 1.87987040E-02-3.53632409E-03-1.18419002E-11
2 11-3.94297402E-02 2.95654069E-02-5.68301433E-03-1.81451744E-11-3.71411705E-02
2 12 2.37145612E-02 1.82578357E-02-1.74142755E-11-4.36536390E-02 8.51050541E-03
2 13 2.53279173E-02-2.40507964E-12 6.60546754E-04 1.27109382E-03 9.77483985E-04
2 14 1.82984487E-03 2.28132700E-13 6.01085113E-17 6.61102877E-04 1.71724999E-03
2 15 3.73415954E-03 1.44909372E-02 1.79911883E-12 6.91162430E-16 4.22257535E-03
2 16 7.57737593E-03 1.11391443E-02 8.34855560E-03 1.39698516E-12 1.13990615E-15
2 17 1.96941859E-03 1.73668115E-03-2.00610913E-13-3.14347360E-03-7.14555520E-13
2 18-1.76955000E-03-3.84657627E-13-1.06450577E-03 2.28185371E-04-3.07800031E-16
2 19-1.39663700E-02-3.85302853E-02-1.81320635E-02-6.04599179E-03-2.61675292E-03
2 20-2.18455649E-03-3.34813662E-13-5.26064258E-03-3.97046200E-03-9.68610622E-13
2 21 1.02063745E-02 2.45829408E-02 1.20947544E-02-1.18149256E-02 8.44343199E-04
2 22-3.01467442E-04-3.34813662E-13 1.18981680E-03-8.69180586E-04-9.68610622E-13
2 23 1.91010126E-01 2.70587867E-01 7.69754459E-02 6.06082394E-04 6.43674199E-03
2 24 1.08724507E-02-3.35325356E-13 6.41819281E-03 1.28119881E-02-9.68646480E-13
2 25-7.77900526E-03-1.03099491E-02-6.63222937E-03 1.80763134E-02-4.19124405E-04
2 26 3.54208846E-04-3.35325356E-13 4.97552401E-04 1.97296985E-03-9.68646480E-13
3 1-5.55239852E-02-9.83061479E-02-9.17670480E-02 1.39026574E-01-1.42570273E-10
3 2 2.45827241E-01-1.35304183E-01 2.06637562E-01-2.18458392E-10 2.11995260E-01
3 3-8.45833530E-02 1.37930694E-01-2.09658752E-10 5.02777360E-02 6.37484839E-03
3 4 1.46671535E-02-2.89558987E-11-5.90964120E-03-1.63815242E-03-6.67922640E-03
3 5-4.20966916E-03-2.74659817E-12 7.23674980E-16-1.15392714E-02 5.93555678E-03
3 6-2.23564190E-02-2.29082388E-02-2.16604479E-11 8.32123350E-15-2.53800337E-02
3 7-1.17105430E-02-2.34145713E-02-1.27405097E-02-1.68189693E-11 1.37238728E-14
3 8 3.99184301E-04 6.42136414E-03-2.41525028E-12 2.03365313E-03-8.60287403E-12
3 9-5.91464452E-03-4.63107628E-12 1.99130335E-03-2.18623509E-03 3.70575109E-15
3 10 7.60956448E-03 1.46520996E-02 1.88580712E-02 3.50013567E-03-1.42570273E-10
3 11-3.94469434E-02 2.97059136E-02 5.63040430E-03-2.18458392E-10-3.71137250E-02
3 12 2.38006725E-02-1.82728006E-02-2.09658752E-10-4.31705808E-02 8.29999418E-03
3 13-2.53002851E-02-2.89558987E-11 6.60135493E-04 1.27834811E-03 9.85301635E-04
3 14-1.82455885E-03 2.74659817E-12 7.23674980E-16 6.14296679E-04 1.77038815E-03
3 15 3.75408822E-03-1.44711894E-02 2.16604479E-11 8.32123350E-15 4.14322688E-03
3 16 7.58038428E-03 1.11423329E-02-8.33108738E-03 1.68189693E-11 1.37238728E-14
3 17 1.97903668E-03-1.73322894E-03-2.41525028E-12 3.13275288E-03-8.60287403E-12
3 18-1.77252564E-03-4.63107628E-12-1.07243554E-03-2.27273630E-04-3.70575109E-15
3 19 1.90947063E-01 2.70580011E-01 7.70237809E-02 5.95887152E-04 6.46308815E-03
3 20-1.08398324E-02-4.03098105E-12 6.46825081E-03-1.28053467E-02-1.16615643E-11
3 21-7.74550643E-03-1.02495875E-02-6.57863710E-03 1.80808276E-02-4.15989825E-04
3 22-3.54606864E-04-4.03098105E-12 5.07715675E-04-1.97063227E-03-1.16615643E-11
3 23-1.39960834E-02-3.85847271E-02-1.81102318E-02-6.07119822E-03-2.62774755E-03
3 24 2.17167768E-03-4.03714158E-12-5.27628487E-03 3.94604966E-03-1.16619961E-11
3 25 1.01907823E-02 2.45377407E-02 1.21185048E-02-1.17672637E-02 8.51937501E-04
3 26 2.98403459E-04-4.03714158E-12 1.21865265E-03 8.54378122E-04-1.16619961E-11
4 1-4.78647184E-02-8.34160973E-02 1.11830255E-01 9.58742809E-05-1.17799715E-01
4 2 2.02757622E-01 1.48702251E-01 1.36544591E-04-1.80502819E-01 1.11501792E-01
4 3 8.85486544E-02 1.04890893E-04-1.73232053E-01 1.78092210E-02 5.59497496E-04
4 4 2.07221514E-07-2.39250198E-02 2.07185805E-04-6.09050443E-03-5.03716281E-03
4 5 2.99859253E-06-2.26939652E-03 5.97941664E-07 7.78123801E-03-1.72894049E-02
4 6-1.65064428E-02 8.29926898E-06-1.78971011E-02 6.87547910E-06-5.90777239E-03
4 7-2.65910177E-02-1.66499398E-02 1.43374292E-05-1.38967945E-02 1.13394487E-05
4 8 1.03698736E-02 7.10286062E-07-1.99561793E-03 9.79685158E-06-7.10818662E-03
4 9-2.78126174E-03-3.82646012E-03-9.12160850E-04 1.73847375E-06 3.06190352E-06
4 10-4.78647185E-02-8.34160973E-02-1.11830255E-01 9.58743951E-05-1.17799715E-01
4 11 2.02757622E-01-1.48702251E-01 1.36544760E-04-1.80502819E-01 1.11501792E-01
4 12-8.85486543E-02 1.04891024E-04-1.73232053E-01 1.78092210E-02-5.59497499E-04
4 13 2.07255226E-07-2.39250198E-02 2.07185803E-04-6.09050443E-03-5.03716281E-03
4 14-2.99858744E-06 2.26939652E-03 5.97941663E-07 7.78123800E-03-1.72894049E-02
4 15-1.65064428E-02-8.29923751E-06 1.78971011E-02 6.87547910E-06-5.90777242E-03
4 16-2.65910177E-02-1.66499398E-02-1.43374116E-05 1.38967945E-02 1.13394487E-05
4 17-1.03698736E-02 7.10292995E-07-1.99561793E-03 9.79685067E-06-7.10818662E-03
4 18 2.78126174E-03-3.82646012E-03 9.12160850E-04 1.73847212E-06-3.06190352E-06
4 19-6.82499451E-03-1.97357994E-02-3.34880034E-03-7.21155017E-03 1.52852017E-03
4 20 1.17619618E-03-3.33062712E-03 3.21557911E-03 2.47027813E-03-9.63545151E-03
4 21-6.82499439E-03-1.97357993E-02-3.34880029E-03-7.21155018E-03-1.52852018E-03
4 22 1.17619617E-03-3.33062712E-03-3.21557911E-03 2.47027813E-03-9.63545151E-03
4 23-6.81237799E-03-1.97518442E-02-3.37044567E-03-7.21415832E-03 1.54174012E-03
4 24-1.17135531E-03-3.33571730E-03 3.21887830E-03-2.45836743E-03-9.63580822E-03
4 25-6.81237806E-03-1.97518443E-02-3.37044571E-03-7.21415831E-03-1.54174011E-03
4 26-1.17135532E-03-3.33571730E-03-3.21887830E-03-2.45836743E-03-9.63580822E-03
5 1-7.60956453E-03-1.46520997E-02 1.88580713E-02-3.50013571E-03 1.02331728E-10
5 2 3.94469436E-02 2.97059137E-02-5.63040435E-03 1.56801444E-10 3.71137251E-02
5 3 2.38006726E-02 1.82728005E-02 1.50485385E-10 4.31705808E-02 8.29999418E-03
5 4 2.53002851E-02 2.07834851E-11-6.60135494E-04-1.27834811E-03-9.85301640E-04
5 5-1.82455885E-03 1.97140772E-12-5.19427435E-16-6.14296675E-04-1.77038817E-03
5 6-3.75408824E-03-1.44711894E-02 1.55470774E-11-5.97267709E-15-4.14322689E-03
5 7-7.58038431E-03-1.11423329E-02-8.33108738E-03 1.20720411E-11-9.85049397E-15
5 8 1.97903669E-03 1.73322894E-03 1.73357832E-12-3.13275288E-03 6.17482837E-12
5 9-1.77252564E-03 3.32401719E-12-1.07243554E-03 2.27273631E-04-2.65985261E-15
5 10 5.55239851E-02 9.83061478E-02-9.17670481E-02-1.39026574E-01 1.02331728E-10
5 11-2.45827241E-01-1.35304183E-01-2.06637562E-01 1.56801444E-10-2.11995260E-01
5 12-8.45833531E-02-1.37930694E-01 1.50485385E-10-5.02777360E-02 6.37484838E-03
5 13-1.46671535E-02 2.07834851E-11 5.90964120E-03 1.63815242E-03 6.67922640E-03
5 14-4.20966916E-03-1.97140772E-12-5.19427435E-16 1.15392714E-02-5.93555679E-03
5 15 2.23564190E-02-2.29082387E-02-1.55470774E-11-5.97267709E-15 2.53800337E-02
5 16 1.17105430E-02 2.34145713E-02-1.27405097E-02-1.20720411E-11-9.85049397E-15
5 17 3.99184293E-04-6.42136414E-03 1.73357832E-12-2.03365313E-03 6.17482837E-12
5 18-5.91464452E-03 3.32401719E-12 1.99130335E-03 2.18623509E-03 2.65985261E-15
5 19 7.74550642E-03 1.02495874E-02 6.57863709E-03-1.80808276E-02-4.15989824E-04
5 20 3.54606864E-04 2.89329078E-12 5.07715676E-04 1.97063227E-03 8.37024441E-12
5 21-1.90947063E-01-2.70580011E-01-7.70237809E-02-5.95887162E-04 6.46308815E-03
5 22 1.08398324E-02 2.89329078E-12 6.46825081E-03 1.28053467E-02 8.37024441E-12
5 23-1.01907823E-02-2.45377406E-02-1.21185047E-02 1.17672637E-02 8.51937504E-04
5 24-2.98403457E-04 2.89771259E-12 1.21865266E-03-8.54378120E-04 8.37055428E-12
5 25 1.39960835E-02 3.85847271E-02 1.81102318E-02 6.07119821E-03-2.62774755E-03
5 26-2.17167768E-03 2.89771259E-12-5.27628487E-03-3.94604966E-03 8.37055428E-12
6 1-4.78647184E-02-8.34160972E-02 1.11830254E-01 9.58744343E-05 1.17799715E-01
6 2 2.02757622E-01 1.48702251E-01 1.36544819E-04 1.80502820E-01 1.11501792E-01
6 3 8.85486540E-02 1.04891048E-04 1.73232054E-01 1.78092209E-02 5.59497487E-04
6 4 2.07241623E-07 2.39250198E-02 2.07185798E-04-6.09050441E-03-5.03716280E-03
6 5 2.99858757E-06 2.26939652E-03-5.97941665E-07 7.78123797E-03-1.72894048E-02
6 6-1.65064428E-02 8.29924133E-06 1.78971011E-02-6.87547911E-06-5.90777240E-03
6 7-2.65910176E-02-1.66499398E-02 1.43374138E-05 1.38967945E-02-1.13394487E-05
6 8 1.03698735E-02 7.10293448E-07 1.99561794E-03 9.79685333E-06 7.10818664E-03
6 9-2.78126174E-03 3.82646013E-03-9.12160843E-04 1.73847135E-06-3.06190353E-06
6 10-4.78647184E-02-8.34160973E-02-1.11830254E-01 9.58743775E-05 1.17799715E-01
6 11 2.02757622E-01-1.48702251E-01 1.36544734E-04 1.80502820E-01 1.11501792E-01
6 12-8.85486539E-02 1.04890983E-04 1.73232054E-01 1.78092210E-02-5.59497499E-04
6 13 2.07224925E-07 2.39250198E-02 2.07185792E-04-6.09050441E-03-5.03716281E-03
6 14-2.99859009E-06-2.26939652E-03-5.97941665E-07 7.78123796E-03-1.72894048E-02
6 15-1.65064428E-02-8.29925694E-06-1.78971011E-02-6.87547911E-06-5.90777245E-03
6 16-2.65910176E-02-1.66499398E-02-1.43374226E-05-1.38967945E-02-1.13394487E-05
6 17-1.03698735E-02 7.10290076E-07 1.99561794E-03 9.79685385E-06 7.10818664E-03
6 18 2.78126175E-03 3.82646013E-03 9.12160842E-04 1.73847220E-06 3.06190353E-06
6 19-6.82499425E-03-1.97357990E-02-3.34880023E-03-7.21155015E-03 1.52852018E-03
6 20 1.17619616E-03 3.33062713E-03 3.21557911E-03 2.47027811E-03 9.63545154E-03
6 21-6.82499423E-03-1.97357990E-02-3.34880024E-03-7.21155015E-03-1.52852018E-03
6 22 1.17619616E-03 3.33062713E-03-3.21557910E-03 2.47027810E-03 9.63545154E-03
6 23-6.81237796E-03-1.97518441E-02-3.37044567E-03-7.21415830E-03 1.54174011E-03
6 24-1.17135531E-03 3.33571731E-03 3.21887828E-03-2.45836742E-03 9.63580825E-03
6 25-6.81237784E-03-1.97518440E-02-3.37044562E-03-7.21415831E-03-1.54174011E-03
6 26-1.17135530E-03 3.33571731E-03-3.21887829E-03-2.45836741E-03 9.63580825E-03
FOCK MATRIX ELEMENTS
-0.6784644086 0.0274832432 -0.6784644085 -0.0403126570 >
-0.1022238512 -0.6783750572 0.0773815285 -0.0773815284 >
-0.0772291456 -0.6156057246 -0.1022238510 -0.0403126573 >
0.0272700680 0.0772291455 -0.6783750571 0.0773815286 >
-0.0773815283 -0.0772291457 -0.2387811721 0.0772291457 >
-0.6156057238
LMO CENTROIDS
CT1 1.9927798597 -1.1767860644 -0.0000000004
CT2 -1.9927798597 -1.1767860647 0.0000000000
CT3 -1.9958613241 1.1756350234 -0.0000000005
CT4 0.0000000000 0.0005287543 -0.6086795294
CT5 1.9958613241 1.1756350232 -0.0000000004
CT6 0.0000000000 0.0005287546 0.6086795307
STOP
SCREEN2 (FROM VDWSCL= 0.700)
A01C1 1.000000000 1.592777019
A02C2 1.000000000 1.592777019
A03H3 1.000000000 1.953156207
A04H4 1.000000000 1.953156207
A05H5 1.000000000 1.953156207
A06H6 1.000000000 1.953156207
BO21 1.000000000 10.000000000
BO31 1.000000000 10.000000000
BO42 1.000000000 10.000000000
BO51 1.000000000 10.000000000
BO62 1.000000000 10.000000000
STOP
$END
|