/usr/share/psi/efpfrag/cl2.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.
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3022 3023 3024 3025 3026 3027 3028 3029 3030 3031 3032 3033 3034 3035 3036 3037 3038 3039 3040 3041 3042 3043 3044 3045 3046 3047 | RUNTYP=MAKEFP EFFECTIVE FRAGMENT POTENTIAL DATA FOLLOWS...
FRAGNAMEEFP GENERATED AT Wed Jul 18 15:34:43 2012
$CL2
EFP DATA FOR FRAGNAME SCFTYP=RHF ... GENERATED WITH BASIS SET=XXX
COORDINATES (BOHR)
A01CL1 -1.8652084407 0.0000000000 0.0000000000 34.9688500 17.0
A02CL2 1.8652084407 0.0000000000 0.0000000000 34.9688500 17.0
BO21 0.0000000000 0.0000000000 0.0000000000 0.0000000 0.0
STOP
MONOPOLES
A01CL1 -16.8578816059 17.00000
A02CL2 -16.8578816059 17.00000
BO21 -0.2842367883 0.00000
STOP
DIPOLES
A01CL1 0.4035657312 0.0000000000 0.0000000000
A02CL2 -0.4035657313 0.0000000000 0.0000000000
BO21 0.0000000000 0.0000000000 0.0000000000
STOP
QUADRUPOLES
A01CL1 -7.6189325996 -9.6895898471 -9.6895898471 0.0000000000 >
0.0000000000 0.0000000000
A02CL2 -7.6189325995 -9.6895898471 -9.6895898471 0.0000000000 >
0.0000000000 0.0000000000
BO21 0.6946132750 0.4137844592 0.4137844592 0.0000000000 >
0.0000000000 0.0000000000
STOP
OCTUPOLES
A01CL1 0.8744210176 0.0000000000 0.0000000000 0.0000000000 >
0.0000000000 0.5557575203 0.0000000000 0.5557575203 >
0.0000000000 0.0000000000
A02CL2 -0.8744210178 0.0000000000 0.0000000000 0.0000000000 >
0.0000000000 -0.5557575204 0.0000000000 -0.5557575204 >
0.0000000000 0.0000000000
BO21 0.0000000004 0.0000000000 0.0000000000 0.0000000000 >
0.0000000000 0.0000000001 0.0000000000 0.0000000001 >
0.0000000000 0.0000000000
STOP
POLARIZABLE POINTS
CT1 0.0000000000 0.0000000012 0.0000000014
13.6897312902 1.3927603074 1.3927603074 0.0000000006 >
0.0000000015 0.0000000000 0.0000000007 0.0000000018 >
0.0000000000
CT2 2.0138335566 0.5261601619 0.6558550551
4.4304435249 3.2335537282 3.8406658938 0.5511017545 >
0.6869779069 1.3666233142 0.5420705437 0.6756872384 >
1.3666233142
CT3 -2.0138335543 -0.7978133141 -0.2654887621
4.4304435000 4.6579047613 2.4163148907 0.8356501689 >
0.2781017306 0.8388231713 0.8219381208 0.2735167859 >
0.8388231713
CT4 2.0138335547 0.3049070580 -0.7835955926
4.4304435004 2.5053573558 4.5688622940 0.3193894392 >
-0.8207570681 -0.9461989433 0.3141270376 -0.8072904752 >
-0.9461989433
CT5 2.0138335560 -0.8310672205 0.1277405372
4.4304435073 4.8724183643 2.2018012602 -0.8704911931 >
0.1337791636 -0.4204243716 -0.8561975811 0.1316032400 >
-0.4204243716
CT6 -2.0138335563 0.6288266699 -0.5581822188
4.4304435143 3.7031545121 3.3710651080 -0.6586682499 >
0.5846434134 -1.3900484651 -0.6478415474 0.5750609037 >
-1.3900484651
CT7 -2.0138335568 0.1689866436 0.8236709798
4.4304435289 2.2502701740 4.8239494491 -0.1769819202 >
-0.8627451479 0.5512252945 -0.1740965743 -0.8485776945 >
0.5512252945
STOP
DYNAMIC POLARIZABLE POINTS
CT 1 0.0000000000 0.0000000012 0.0000000014 -- FOR W= 0.002792I A.U.
13.6886491936 1.3923133731 1.3923133731 0.0000000006 >
0.0000000015 0.0000000000 0.0000000007 0.0000000018 >
0.0000000000
CT 2 2.0138335566 0.5261601619 0.6558550551
4.4300868924 3.2333899492 3.8403989308 0.5509677528 >
0.6867775488 1.3663910445 0.5418193747 0.6753741580 >
1.3663910445
CT 3 -2.0138335543 -0.7978133141 -0.2654887621
4.4300868676 4.6574989013 2.4162900086 0.8354289028 >
0.2780061212 0.8386806059 0.8215572749 0.2733900516 >
0.8386806059
CT 4 2.0138335547 0.3049070580 -0.7835955926
4.4300868679 2.5053173402 4.5684715675 0.3192829249 >
-0.8205408401 -0.9460381284 0.3139814865 -0.8069164163 >
-0.9460381284
CT 5 2.0138335560 -0.8310672205 0.1277405372
4.4300868748 4.8719760458 2.2018128366 -0.8702506770 >
0.1337632938 -0.4203529168 -0.8558008610 0.1315422615 >
-0.4203529168
CT 6 -2.0138335563 0.6288266699 -0.5581822188
4.4300868819 3.7029109203 3.3708779577 -0.6584748167 >
0.5844995960 -1.3898122141 -0.6475413693 0.5747944486 >
-1.3898122141
CT 7 -2.0138335568 0.1689866436 0.8236709798
4.4300868965 2.2502735128 4.8235153684 -0.1769540873 >
-0.8625057212 0.5511316089 -0.1740159065 -0.8481845051 >
0.5511316089
CT 1 0.0000000000 0.0000000012 0.0000000014 -- FOR W= 0.015107I A.U.
13.6685296147 1.3914992801 1.3914992801 0.0000000006 >
0.0000000015 0.0000000000 0.0000000007 0.0000000018 >
0.0000000000
CT 2 2.0138335566 0.5261601619 0.6558550551
4.4267648549 3.2315047380 3.8379976661 0.5505624848 >
0.6862723834 1.3652293963 0.5395106371 0.6724963322 >
1.3652293963
CT 3 -2.0138335543 -0.7978133141 -0.2654887621
4.4267648301 4.6544029726 2.4150994615 0.8348143968 >
0.2778016306 0.8379675949 0.8180565507 0.2722251137 >
0.8379675949
CT 4 2.0138335547 0.3049070580 -0.7835955926
4.4267648304 2.5040511059 4.5654513261 0.3190480728 >
-0.8199372851 -0.9452338466 0.3126435852 -0.8034780781 >
-0.9452338466
CT 5 2.0138335560 -0.8310672205 0.1277405372
4.4267648373 4.8686977776 2.2008046290 -0.8696105570 >
0.1336649041 -0.4199955504 -0.8521542220 0.1309817489 >
-0.4199955504
CT 6 -2.0138335563 0.6288266699 -0.5581822188
4.4267648444 3.7006265422 3.3688758601 -0.6579904696 >
0.5840696634 -1.3886306542 -0.6447821414 0.5723452014 >
-1.3886306542
CT 7 -2.0138335568 0.1689866436 0.8236709798
4.4267648590 2.2492241059 4.8202782994 -0.1768239283 >
-0.8618712980 0.5506630600 -0.1732744102 -0.8445703201 >
0.5506630600
CT 1 0.0000000000 0.0000000012 0.0000000014 -- FOR W= 0.039002I A.U.
13.5517772414 1.3869362189 1.3869362189 0.0000000006 >
0.0000000015 0.0000000000 0.0000000007 0.0000000018 >
0.0000000000
CT 2 2.0138335566 0.5261601619 0.6558550551
4.4074039405 3.2205174216 3.8239817924 0.5481955156 >
0.6833219708 1.3584120448 0.5267143012 0.6565457868 >
1.3584120448
CT 3 -2.0138335543 -0.7978133141 -0.2654887621
4.4074039160 4.6363103320 2.4081889118 0.8312253755 >
0.2766073090 0.8337831555 0.7986535479 0.2657683661 >
0.8337831555
CT 4 2.0138335547 0.3049070580 -0.7835955926
4.4074039162 2.4966963710 4.5478028707 0.3176764252 >
-0.8164122233 -0.9405137670 0.3052281756 -0.7844208535 >
-0.9405137670
CT 5 2.0138335560 -0.8310672205 0.1277405372
4.4074039230 4.8495350436 2.1949641728 -0.8658719401 >
0.1330902550 -0.4178982784 -0.8319424766 0.1278750697 >
-0.4178982784
CT 6 -2.0138335563 0.6288266699 -0.5581822188
4.4074039301 3.6872966391 3.3572025731 -0.6551616462 >
0.5815586406 -1.3816964472 -0.6294889325 0.5587700818 >
-1.3816964472
CT 7 -2.0138335568 0.1689866436 0.8236709798
4.4074039445 2.2431418643 4.8013573509 -0.1760637305 >
-0.8581659536 0.5479132923 -0.1691646162 -0.8245384527 >
0.5479132923
CT 1 0.0000000000 0.0000000012 0.0000000014 -- FOR W= 0.077996I A.U.
13.1563243279 1.3731522676 1.3731522676 0.0000000006 >
0.0000000015 0.0000000000 0.0000000007 0.0000000017 >
0.0000000000
CT 2 2.0138335566 0.5261601619 0.6558550551
4.3407445880 3.1826621626 3.7754868265 0.5399814498 >
0.6730831962 1.3344618221 0.4897643599 0.6104879368 >
1.3344618221
CT 3 -2.0138335543 -0.7978133141 -0.2654887621
4.3407445643 4.5734931659 2.3846558527 0.8187704410 >
0.2724626754 0.8190826880 0.7426265867 0.2471242445 >
0.8190826880
CT 4 2.0138335547 0.3049070580 -0.7835955926
4.3407445643 2.4716028329 4.4865461835 0.3129164191 >
-0.8041792464 -0.9239315273 0.2838158784 -0.7293923410 >
-0.9239315273
CT 5 2.0138335560 -0.8310672205 0.1277405372
4.3407445709 4.7829585031 2.1751904884 -0.8528978683 >
0.1310960527 -0.4105302955 -0.7735802381 0.1189044071 >
-0.4105302955
CT 6 -2.0138335563 0.6288266699 -0.5581822188
4.3407445780 3.6412115751 3.3169374121 -0.6453448208 >
0.5728446677 -1.3573356962 -0.5853291688 0.5195713707 >
-1.3573356962
CT 7 -2.0138335568 0.1689866436 0.8236709798
4.3407445916 2.2225187569 4.7356302334 -0.1734256213 >
-0.8453073470 0.5382530089 -0.1572974187 -0.7666956197 >
0.5382530089
CT 1 0.0000000000 0.0000000012 0.0000000014 -- FOR W= 0.138651I A.U.
12.1435408360 1.3447273343 1.3447273343 0.0000000006 >
0.0000000015 0.0000000000 0.0000000006 0.0000000015 >
0.0000000000
CT 2 2.0138335566 0.5261601619 0.6558550551
4.1618711109 3.0805632880 3.6440718126 0.5174748479 >
0.6450288693 1.2684705250 0.4241657214 0.5287196810 >
1.2684705250
CT 3 -2.0138335543 -0.7978133141 -0.2654887621
4.1618710895 4.4026154470 2.3220196820 0.7846438229 >
0.2611063418 0.7785777232 0.6431597879 0.2140246249 >
0.7785777232
CT 4 2.0138335547 0.3049070580 -0.7835955926
4.1618710889 2.4046669933 4.3199681336 0.2998739604 >
-0.7706607941 -0.8782416177 0.2458018113 -0.6316981264 >
-0.8782416177
CT 5 2.0138335560 -0.8310672205 0.1277405372
4.1618710950 4.6017223841 2.1229127188 -0.8173488077 >
0.1256319272 -0.3902289078 -0.6699675326 0.1029784479 >
-0.3902289078
CT 6 -2.0138335563 0.6288266699 -0.5581822188
4.1618711019 3.5164366898 3.2081984091 -0.6184466384 >
0.5489683162 -1.2902132489 -0.5069306578 0.4499804055 >
-1.2902132489
CT 7 -2.0138335568 0.1689866436 0.8236709798
4.1618711137 2.1679005278 4.5567345739 -0.1661971857 >
-0.8100746619 0.5116355264 -0.1362291309 -0.6640050344 >
0.5116355264
CT 1 0.0000000000 0.0000000012 0.0000000014 -- FOR W= 0.233223I A.U.
10.0991310235 1.2943795649 1.2943795649 0.0000000005 >
0.0000000014 0.0000000000 0.0000000005 0.0000000013 >
0.0000000000
CT 2 2.0138335566 0.5261601619 0.6558550551
3.7589012121 2.8460380553 3.3438113948 0.4646847860 >
0.5792264162 1.1204991260 0.3486216706 0.4345545365 >
1.1204991260
CT 3 -2.0138335543 -0.7978133141 -0.2654887621
3.7589011950 4.0138683360 2.1759811400 0.7045985869 >
0.2344696455 0.6877539850 0.5286128237 0.1759067706 >
0.6877539850
CT 4 2.0138335547 0.3049070580 -0.7835955926
3.7589011934 2.2489873615 3.9408621126 0.2692823955 >
-0.6920420332 -0.7757917474 0.2020244300 -0.5191924877 >
-0.7757917474
CT 5 2.0138335560 -0.8310672205 0.1277405372
3.7589011983 4.1897487715 2.0001006806 -0.7339671809 >
0.1128156193 -0.3447073791 -0.5506461004 0.0846379533 >
-0.3447073791
CT 6 -2.0138335563 0.6288266699 -0.5581822188
3.7589012050 3.2310653429 2.9587841055 -0.5553559646 >
0.4929654562 -1.1397054873 -0.4166461453 0.3698387512 >
-1.1397054873
CT 7 -2.0138335568 0.1689866436 0.8236709798
3.7589012134 2.0398405088 4.1500089424 -0.1492426234 >
-0.7274351053 0.4519515029 -0.1119666791 -0.5457455252 >
0.4519515029
CT 1 0.0000000000 0.0000000012 0.0000000014 -- FOR W= 0.385897I A.U.
7.0188306614 1.1886019604 1.1886019604 0.0000000005 >
0.0000000012 0.0000000000 0.0000000004 0.0000000010 >
0.0000000000
CT 2 2.0138335566 0.5261601619 0.6558550551
3.0094226995 2.3877353353 2.7717984924 0.3617460790 >
0.4509140213 0.8645349150 0.2769885286 0.3452643132 >
0.8645349150
CT 3 -2.0138335543 -0.7978133141 -0.2654887621
3.0094226885 3.2887891868 1.8707446620 0.5485132803 >
0.1825290559 0.5306450663 0.4199959455 0.1397622743 >
0.5306450663
CT 4 2.0138335547 0.3049070580 -0.7835955926
3.0094226860 1.9270735122 3.2324603351 0.2096299557 >
-0.5387383012 -0.5985716873 0.1605133998 -0.4125112560 >
-0.5985716873
CT 5 2.0138335560 -0.8310672205 0.1277405372
3.0094226893 3.4244919047 1.7350419245 -0.5713760342 >
0.0878242819 -0.2659632282 -0.4375019282 0.0672469445 >
-0.2659632282
CT 6 -2.0138335563 0.6288266699 -0.5581822188
3.0094226950 2.6848078859 2.4747259403 -0.4323314410 >
0.3837619096 -0.8793538198 -0.3310356540 0.2938460232 >
-0.8793538198
CT 7 -2.0138335568 0.1689866436 0.8236709798
3.0094226991 1.7657036790 3.3938301497 -0.1161818403 >
-0.5662909687 0.3487087540 -0.0889602922 -0.4336083003 >
0.3487087540
CT 1 0.0000000000 0.0000000012 0.0000000014 -- FOR W= 0.649114I A.U.
3.7940666758 0.9503717121 0.9503717121 0.0000000003 >
0.0000000008 0.0000000000 0.0000000003 0.0000000008 >
0.0000000000
CT 2 2.0138335566 0.5261601619 0.6558550551
1.9445167488 1.6677833728 1.9092021153 0.2149140377 >
0.2678888833 0.5434390887 0.1955257577 0.2437215245 >
0.5434390887
CT 3 -2.0138335543 -0.7978133141 -0.2654887621
1.9445167434 2.2341779461 1.3428075562 0.3258727894 >
0.1084408616 0.3335588490 0.2964744636 0.0986579650 >
0.3335588490
CT 4 2.0138335547 0.3049070580 -0.7835955926
1.9445167410 1.3782153789 2.1987701224 0.1245415580 >
-0.3200654557 -0.3762569291 0.1133061512 -0.2911910333 >
-0.3762569291
CT 5 2.0138335560 -0.8310672205 0.1277405372
1.9445167427 2.3194794875 1.2575060014 -0.3394555954 >
0.0521765737 -0.1671821598 -0.3088319087 0.0474695102 >
-0.1671821598
CT 6 -2.0138335563 0.6288266699 -0.5581822188
1.9445167466 1.8545205806 1.7224649064 -0.2568489366 >
0.2279936848 -0.5527541227 -0.2336775367 0.2074254360 >
-0.5527541227
CT 7 -2.0138335568 0.1689866436 0.8236709798
1.9445167476 1.2767797123 2.3002057765 -0.0690238535 >
-0.3364345485 0.2191952739 -0.0627969275 -0.3060834031 >
0.2191952739
CT 1 0.0000000000 0.0000000012 0.0000000014 -- FOR W= 1.153904I A.U.
1.5137629031 0.5615512121 0.5615512121 0.0000000001 >
0.0000000004 0.0000000000 0.0000000002 0.0000000004 >
0.0000000000
CT 2 2.0138335566 0.5261601619 0.6558550551
0.9119742810 0.8551330736 0.9698756453 0.0860074456 >
0.1072076948 0.2582881425 0.1007670136 0.1256053957 >
0.2582881425
CT 3 -2.0138335543 -0.7978133141 -0.2654887621
0.9119742789 1.1243316009 0.7006771250 0.1304125430 >
0.0433974513 0.1585353305 0.1527923821 0.0508448023 >
0.1585353305
CT 4 2.0138335547 0.3049070580 -0.7835955926
0.9119742777 0.7175059121 1.1075028133 0.0498408637 >
-0.1280884792 -0.1788290635 0.0583939559 -0.1500694903 >
-0.1788290635
CT 5 2.0138335560 -0.8310672205 0.1277405372
0.9119742784 1.1648740960 0.6601346232 -0.1358483091 >
0.0208807850 -0.0794590791 -0.1591609693 0.0244640953 >
-0.0794590791
CT 6 -2.0138335563 0.6288266699 -0.5581822188
0.9119742802 0.9438863627 0.8811223556 -0.1027895672 >
0.0912418502 -0.2627154332 -0.1204290820 0.1068996840 >
-0.2627154332
CT 7 -2.0138335568 0.1689866436 0.8236709798
0.9119742802 0.6692951181 1.1557136012 -0.0276229761 >
-0.1346393025 0.1041801028 -0.0323633005 -0.1577444875 >
0.1041801028
CT 1 0.0000000000 0.0000000012 0.0000000014 -- FOR W= 2.307592I A.U.
0.4214954033 0.2066113912 0.2066113912 0.0000000000 >
0.0000000001 0.0000000000 0.0000000001 0.0000000002 >
0.0000000000
CT 2 2.0138335566 0.5261601619 0.6558550551
0.2832026184 0.2830810666 0.3200472439 0.0224819227 >
0.0280235634 0.0832117070 0.0319200829 0.0397881658 >
0.0832117070
CT 3 -2.0138335543 -0.7978133141 -0.2654887621
0.2832026179 0.3698077307 0.2333205820 0.0340891964 >
0.0113438800 0.0510747235 0.0484002188 0.0161061666 >
0.0510747235
CT 4 2.0138335547 0.3049070580 -0.7835955926
0.2832026175 0.2387422482 0.3643860643 0.0130281563 >
-0.0334816976 -0.0576126782 0.0184975207 -0.0475376852 >
-0.0576126782
CT 5 2.0138335560 -0.8310672205 0.1277405372
0.2832026177 0.3828691520 0.2202591586 -0.0355100789 >
0.0054581344 -0.0255990288 -0.0504176035 0.0077495196 >
-0.0255990288
CT 6 -2.0138335563 0.6288266699 -0.5581822188
0.2832026182 0.3116743757 0.2914539346 -0.0268686866 >
0.0238501702 -0.0846380304 -0.0381484590 0.0338627360 >
-0.0846380304
CT 7 -2.0138335568 0.1689866436 0.8236709798
0.2832026182 0.2232103604 0.3799179502 -0.0072205099 >
-0.0351940506 0.0335633069 -0.0102517600 -0.0499689030 >
0.0335633069
CT 1 0.0000000000 0.0000000012 0.0000000014 -- FOR W= 5.957643I A.U.
0.0683938363 0.0390481214 0.0390481214 0.0000000000 >
0.0000000000 0.0000000000 0.0000000000 0.0000000000 >
0.0000000000
CT 2 2.0138335566 0.5261601619 0.6558550551
0.0488144883 0.0504515170 0.0568855062 0.0035308934 >
0.0044012345 0.0144830563 0.0053428599 0.0066598385 >
0.0144830563
CT 3 -2.0138335543 -0.7978133141 -0.2654887621
0.0488144882 0.0655463541 0.0417906695 0.0053538711 >
0.0017816105 0.0088895917 0.0081013445 0.0026958887 >
0.0088895917
CT 4 2.0138335547 0.3049070580 -0.7835955926
0.0488144881 0.0427343143 0.0646027092 0.0020461342 >
-0.0052584605 -0.0100275273 0.0030961593 -0.0079569716 >
-0.0100275273
CT 5 2.0138335560 -0.8310672205 0.1277405372
0.0488144882 0.0678197037 0.0395173196 -0.0055770275 >
0.0008572261 -0.0044555290 -0.0084390192 0.0012971332 >
-0.0044555290
CT 6 -2.0138335563 0.6288266699 -0.5581822188
0.0488144882 0.0554282026 0.0519088206 -0.0042198556 >
0.0037457832 -0.0147313089 -0.0063853804 0.0056680259 >
-0.0147313089
CT 7 -2.0138335568 0.1689866436 0.8236709798
0.0488144882 0.0400309783 0.0673060449 -0.0011340156 >
-0.0055273938 0.0058417173 -0.0017159641 -0.0083639147 >
0.0058417173
CT 1 0.0000000000 0.0000000012 0.0000000014 -- FOR W=32.239080I A.U.
0.0024895269 0.0015086424 0.0015086424 0.0000000000 >
0.0000000000 0.0000000000 0.0000000000 0.0000000000 >
0.0000000000
CT 2 2.0138335566 0.5261601619 0.6558550551
0.0018147918 0.0018985402 0.0021338781 0.0001270231 >
0.0001583334 0.0005297511 0.0001930178 0.0002405954 >
0.0005297511
CT 3 -2.0138335543 -0.7978133141 -0.2654887621
0.0018147918 0.0024506686 0.0015817497 0.0001926043 >
0.0000640930 0.0003251573 0.0002926716 0.0000973925 >
0.0003251573
CT 4 2.0138335547 0.3049070580 -0.7835955926
0.0018147918 0.0016162657 0.0024161526 0.0000736092 >
-0.0001891719 -0.0003667799 0.0001118528 -0.0002874560 >
-0.0003667799
CT 5 2.0138335560 -0.8310672205 0.1277405372
0.0018147918 0.0025338216 0.0014985967 -0.0002006323 >
0.0000308385 -0.0001629712 -0.0003048706 0.0000468606 >
-0.0001629712
CT 6 -2.0138335563 0.6288266699 -0.5581822188
0.0018147918 0.0020805739 0.0019518444 -0.0001518083 >
0.0001347537 -0.0005388315 -0.0002306802 0.0002047648 >
-0.0005388315
CT 7 -2.0138335568 0.1689866436 0.8236709798
0.0018147918 0.0015173850 0.0025150333 -0.0000407960 >
-0.0001988467 0.0002136743 -0.0000619914 -0.0003021573 >
0.0002136743
STOP
PROJECTION BASIS SET
A01CL1 -1.8652084407 0.0000000000 0.0000000000 7.0
S 6
1 105818.8000000000 3.10685647
2 15872.0000000000 5.79800210
3 3619.7000000000 9.87006582
4 1030.8000000000 15.30064964
5 339.9100000000 20.60628264
6 124.5380000000 15.44286822
S 3
7 124.5380000000 3.65460687
8 49.5140000000 8.28630785
9 20.8060000000 2.01448257
S 1
10 6.4648000000 2.88952471
S 1
11 2.5254000000 1.42776826
S 1
12 0.5378000000 0.44758517
S 1
13 0.1935000000 0.20793176
P 5
14 589.7800000000 11.43435473
15 139.8500000000 14.76329027
16 44.7950000000 15.84411598
17 16.6120000000 12.53979846
18 6.5995000000 10.95847978
P 2
19 6.5995000000 -23.59109272
20 2.7141000000 7.42917064
P 1
21 0.9528000000 1.34181386
P 1
22 0.3580000000 0.39472431
P 1
23 0.1250000000 0.10594430
L 1
24 0.0483000000 0.07342948 0.03227558
D 1
25 3.0000000000 11.25567778
D 1
26 0.7500000000 0.99487076
D 1
27 0.1875000000 0.08793498
F 1
28 0.7000000000 0.65981934
A02CL2 1.8652084407 0.0000000000 0.0000000000 7.0
S 6
29 105818.8000000000 3.10685647
30 15872.0000000000 5.79800210
31 3619.7000000000 9.87006582
32 1030.8000000000 15.30064964
33 339.9100000000 20.60628264
34 124.5380000000 15.44286822
S 3
35 124.5380000000 3.65460687
36 49.5140000000 8.28630785
37 20.8060000000 2.01448257
S 1
38 6.4648000000 2.88952471
S 1
39 2.5254000000 1.42776826
S 1
40 0.5378000000 0.44758517
S 1
41 0.1935000000 0.20793176
P 5
42 589.7800000000 11.43435473
43 139.8500000000 14.76329027
44 44.7950000000 15.84411598
45 16.6120000000 12.53979846
46 6.5995000000 10.95847978
P 2
47 6.5995000000 -23.59109272
48 2.7141000000 7.42917064
P 1
49 0.9528000000 1.34181386
P 1
50 0.3580000000 0.39472431
P 1
51 0.1250000000 0.10594430
L 1
52 0.0483000000 0.07342948 0.03227558
D 1
53 3.0000000000 11.25567778
D 1
54 0.7500000000 0.99487076
D 1
55 0.1875000000 0.08793498
F 1
56 0.7000000000 0.65981934
STOP
MULTIPLICITY 1
STOP
PROJECTION WAVEFUNCTION 7 106
1 1 9.88282518E-03 2.84279694E-02-5.16368491E-02-1.09005902E-01 1.11210698E-01
1 2 1.11089417E-01-1.84165539E-01-3.24500496E-10-4.39457028E-10-3.10304629E-02
1 3-5.47379939E-11-7.40946581E-11 1.72838181E-01 3.11480163E-10 4.23277795E-10
1 4 2.99457521E-01 6.27134897E-10 8.49632049E-10 1.24874470E-01 2.91950463E-10
1 5 4.07688633E-10-4.55984677E-05 1.06959336E-03 7.24194308E-12 1.22446357E-11
1 6 1.55155177E-02 6.91560451E-04 6.91560451E-04 5.43687976E-12 5.81252676E-12
1 7 0.00000000E+00 6.88953508E-02-1.80894975E-02-1.80894975E-02 3.33832662E-11
1 8 3.72618391E-11 0.00000000E+00 1.93959702E-02-3.52181773E-02-3.52181773E-02
1 9 2.40507896E-11 2.61302652E-11 0.00000000E+00 3.82381893E-02-1.74732478E-11
1 10-2.18105017E-11 1.83979249E-11 2.21409472E-11-2.82323031E-03-9.75395288E-12
1 11-2.82323031E-03-7.81427397E-12 0.00000000E+00 9.88282518E-03 2.84279694E-02
1 12-5.16368491E-02-1.09005902E-01 1.11210698E-01 1.11089417E-01 1.84165539E-01
1 13-2.55640847E-10-2.61049932E-10 3.10304629E-02-4.31725720E-11-4.41300361E-11
1 14-1.72838181E-01 2.43281909E-10 2.46584294E-10-2.99457521E-01 4.93578109E-10
1 15 5.03602417E-10-1.24874470E-01 2.12197393E-10 2.01057987E-10-4.55984708E-05
1 16-1.06959336E-03 2.18172766E-12-8.65775993E-13 1.55155177E-02 6.91560451E-04
1 17 6.91560451E-04-6.52459841E-12-8.63067541E-12 0.00000000E+00 6.88953508E-02
1 18-1.80894975E-02-1.80894975E-02-3.77893057E-11-4.86773592E-11 0.00000000E+00
1 19 1.93959702E-02-3.52181773E-02-3.52181773E-02-2.82585195E-11-3.70319890E-11
1 20 0.00000000E+00-3.82381893E-02-1.64439489E-11-1.91437116E-11 1.85050695E-11
1 21 2.24185463E-11 2.82323031E-03-8.56132810E-12 2.82323031E-03-7.35395750E-12
1 22 0.00000000E+00
2 1 1.21980646E-03 3.55403944E-03-7.22778298E-03-1.53938846E-02 2.01755996E-02
2 2 2.22865713E-02-2.21736932E-02-5.73815456E-03-7.15257079E-03-3.74744004E-03
2 3-9.04374110E-04-1.12729620E-03 2.12036164E-02 8.17465293E-03 1.01896494E-02
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7 2 3.32550763E-01 5.31652411E-02-4.87198822E-02-2.37469378E-01 8.97606950E-03
7 3-8.20189125E-03-3.99774779E-02-5.28255495E-02 4.74516988E-02 2.31288026E-01
7 4-9.04094868E-02 9.43128570E-02 4.59697652E-01-5.63601348E-02 4.96490979E-02
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7 8 6.13081825E-03 0.00000000E+00-2.59999521E-02-5.30856025E-03-5.30856025E-03
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7 10-8.52104103E-03 1.45159247E-03 7.07532006E-03 1.95069076E-04-3.81072540E-03
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7 12 7.22778269E-03 1.53938840E-02-2.01755987E-02-2.22865705E-02-2.21736934E-02
7 13 1.84292051E-03 8.98272342E-03-3.74744008E-03 2.90457422E-04 1.41574131E-03
7 14 2.12036166E-02-2.62544970E-03-1.27969100E-02 5.10916676E-02-3.75626889E-03
7 15-1.83087247E-02 1.57513689E-02-8.91261185E-03-4.34416574E-02-2.12880987E-02
7 16 8.62419030E-03-1.47709851E-03-7.19964110E-03-2.88718999E-04 2.08307247E-05
7 17 2.08307247E-05-8.82608896E-04-4.30199286E-03 0.00000000E+00 1.07352597E-03
7 18 2.09900073E-03 2.09900073E-03-4.49311704E-03-2.19002522E-02 0.00000000E+00
7 19 6.21384701E-03 7.29749760E-03 7.29749760E-03-3.65820801E-03-1.78307570E-02
7 20 0.00000000E+00-1.85585956E-03-9.92398961E-04-4.83712915E-03 1.53026751E-03
7 21 7.45879619E-03-7.21072263E-04-2.16322992E-03-7.21072263E-04-4.43814307E-04
7 22 0.00000000E+00
FOCK MATRIX ELEMENTS
-0.8528939573 0.1248306924 -0.6692920623 -0.1248306927 >
-0.0431534606 -0.6692920611 -0.1248306925 0.1618297289 >
0.0090460296 -0.6692920614 0.1248306929 -0.1618297295 >
0.0315125508 0.1618297288 -0.6692920626 0.1248306926 >
0.0090460309 0.1618297290 0.0315125502 0.0431534606 >
-0.6692920624 -0.1248306926 0.0315125498 -0.1618297287 >
0.0431534603 -0.0090460301 0.1618297296 -0.6692920624
LMO CENTROIDS
CT1 0.0000000000 0.0000000012 0.0000000014
CT2 2.0138335566 0.5261601619 0.6558550551
CT3 -2.0138335543 -0.7978133141 -0.2654887621
CT4 2.0138335547 0.3049070580 -0.7835955926
CT5 2.0138335560 -0.8310672205 0.1277405372
CT6 -2.0138335563 0.6288266699 -0.5581822188
CT7 -2.0138335568 0.1689866436 0.8236709798
STOP
CANONVEC 17 106
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1 2 2.31441535E-04 8.09891260E-05 0.00000000E+00 0.00000000E+00 4.53092910E-05
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1 6-6.49721222E-05-6.83358142E-05-6.83358142E-05 0.00000000E+00 0.00000000E+00
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1 9 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.17325528E-05 0.00000000E+00
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1 12 9.00051675E-03-1.45586070E-03 1.28265401E-03 2.31441536E-04-8.09891263E-05
1 13 0.00000000E+00 0.00000000E+00-4.53092912E-05 0.00000000E+00 0.00000000E+00
1 14 4.47772963E-05 0.00000000E+00 0.00000000E+00 1.26686887E-04 0.00000000E+00
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1.4245085102 1.4245085102 1.6117234843 1.7189255348 >
1.7189255348 1.7917475078 1.8039036033 1.8039036033 >
1.8204610232 2.0299529604 2.1569431527 2.1569431527 >
2.1916482010 2.1916482010 2.3381050585 2.3381050585 >
2.3857865787 2.3857865787 2.5294863867 2.5294863867 >
2.5844820031 2.9263961211 2.9263961211 3.0947184382 >
4.1638015984 4.2663989579 4.2663989579 4.3221528112 >
4.3221528112 4.4663891878 4.4716723479 4.7794629510 >
5.5511682910 5.5704661856 5.5704661856 5.5915505385 >
5.5915505385 5.6210270012 5.6210270012 5.6964884420 >
5.6964884420 6.2946124214 11.6513742264 11.8852878927 >
23.2903998841 23.2903998841 23.3118887457 23.4973268351 >
23.4973268351 24.1734189058 28.9759080439 29.1499635659 >
252.6699900185 252.9137197361
STOP
SCREEN2 (FROM VDWSCL= 0.700)
A01CL1 1.000000000 1.816756794
A02CL2 1.000000000 1.816756508
BO21 1.000000000 10.000000000
STOP
SCREEN (FROM VDWSCL= 0.700)
A01CL1 1.000000000 0.761853763
A02CL2 1.000000000 0.761853712
BO21 1.000000000 0.210681186
STOP
$END
|