L* ( T .text( * .data  @.bss**T 5 =  - tlfff9tae ; H*v H*H*euL* P* \* `* 1L*-P*=T*X*5\*`*H*PN 1111ۉCP s3M J P N L!ÐUWVSu} }]}*9 **9u*9 *~䡄*}*}=*G=*9/*9u!*}**9 *~**}*9 *5*=***݂x$x*h,*h},܊x**9 *~*$)ƒu***e[^_]ÐUWVSuu]]u u}] *9 * *u9u*9 *~] 5*F5*9 *]9u*9 *~u*9 *"*]u9u*9 *~ދ] 5*F5*9"*]u9u*9 *~ދ*9*u9*9*u,]9t!*u9~*****]u9~*******5*uƋx |* **95*}*9*|95*|$*9*| **9*}***]**9*}**u؋u**9*}**** ***9'**]**9 *~ً*9*}**** ***9+**u]**9 *~֋*$)ƒu***e[^_]ÐUWVS}}]} }u̽*}*9 **9*9 *~}=*G=*9/*9!̽*}̽**9 *~ы}Ľ*9 Ľ*Ľ*9|Ľ*9 Ľ*~}=Ľ*G=Ƚ*9/Ƚ*9|!̽*}̽*Ƚ*9 Ƚ*~ы* ̽*} Ľ*} ̽*=Ƚ**Ľ*Ӌ=*Ľ*Ƚ*x$xԽ*$)uԽ*Խ*Խ*e[^_]UWVSu] }}}ܽ*9 ܽ*ܽ*9uܽ*9 ܽ*~*}=ܽ*G=*9/*9u!*}**9 *~ѡ*}***}*9 *5ܽ*=***݂x$x*h,*h},܊x**9 *~*$)ƒu***e[^_]ÐU WVS}}]]u }}*] *9 * *}9*9 *~] =*G=*93*]9!*}**9 *~Ρ*]*}*9 **]9|*9 *~}*C*93*}9|!*]**9 *~Ρ**}أ*$9*u **? **=*** *ы**x$x *e[^_]?U WVSuuM} uu* *u6u*95**u<*u*u*9*m5*****$*u  ***9*~*u95*C؋u6u*95**<*u**9*`5*****$* ***9*~*u95*V*e[^_]ÐUWVSuuuuu u}܃@*,*u6u8*958*T8*uH*u ) $*H*@H*H`*ML*9 L*5L*uP*95P*`*,*l*p*0*u6u<*95<*<*uT*u ) (*T*@T*Hd*X*9X* X*\*9 \*{d*0*,*90*~0*4*4*,*0*@*D*d* u l*l*\*9 \*~d*T*Hd*X*9X*J<*u95<*`*l*P*u95P*q`*l*ǡ`*H*H`*L*u95L*8*u958*1e[^_]ÐUWVS}|*܃*5`u*95**@* ) t**@*H*M*9 *r5*u*95**|****5`u*95* *@*)Éx*|*9*~***|****` Ֆ-***@**u95*V***u95***ǡ**H**u95**u95*"1e[^_]ÐUWVSԾ*ؾ*܃ܾ**5`*95*: *@*<)lj=**@*ܾ**`Ŗ Ś̾* о**Kľ*9ľ*q̾* ľ*@*)‰*** ` ŖԾ*Ծ**ľ*9ľ*~**̾* ̾*Ծ*Ծ**@**95*}Ծ*1e[^_]ÐAM1PM3MINDOư>?5^I@?5^I,@?4@>?V-7@UWVS},}ԋux}}؋uu܋} }uu$ 9(tv($ jhh$h肣 jhh$hj à ǃ=*jhh$h? ƃ5*\*`*?} }+@**u(u$+*@‰*̿*8*8*Ŭ*Ű*****}D8*=8*~4*xF0**8*F4**}G8g ]G@uf(]FH}g0EE**5\**\*=*T*4*R8*@u$*d*h*l*p***=*}С̿*<*9$5<*+5̿*5 *=*=$*5*u̡*@*9v@*+*(*=*׉=,***H L = *u@*$t *È@8*~x8*9(*y*$t *È@8*4*R(*8*@(*$= *=(*8*9 **$t *È@8*4*R *8*@ *}$*} *9(*8* 9 *P*$t *È@W8*4*R *8*@ *u$*9 *9(**$t *È@8* 4* I *8*R *}$* (*(*ϋu$ *@ * (*+ 4*Rʡ8*@ȋ}$*8*h*h8*h *h*h*hT*h,*h$*}\ m@*u95@*<*}9=<*:؃=*=uNh( Ɵ <*j5<*xPh i <*=<*~~ =*u!h*h*h4*h0*hЎ h*h*h*hh*h*h*h̿*h4*h0*h8*h4*E؃ Pt4=*0*94*~4*@*H@*0*4*+ @* T*L*P*=T*L*P*| **Y@**Y@ 0*<8 u ** 4*<8 u**0*$4>ɡ4*4>U|**5* Ֆ Ŗ$t*Ֆ ŖU$Et M E*=T*t =T**U|*U]h EP}胢 ]*$/ ]h EP\ t* L*E=$E *$5*m|*=$Mb*$t90*4*8 8 u|**0=T*\ * *U$t$}. ** *Umt$. **U|*]h EP *E=$ *****U$5*|*=$ * ** *$*U|*]h EP} t* *,**$***EU*|*U]h EP} ]L* *$N- ]h EP t*E=$E *L*5*m|*=L*Mt* *|***EUE|*]h EPe *5*$ ***$t90*4*8 8 u|**0*4*Ֆ Ŗt*=0*4* *$+ 4* *$}+ m$ ** *$+ 4* *$}n+ Ў  **5* m 4* *%$ t*H0*=4* *$* 0* *$}* m$ ** *$* 0* *$}m* Ў  **5* m 0* *%$ t*GЎ  t**0* *$) 4* *$}) *5* 0*m ʡ4* t*$Et t* t*$*0* *$C) 4* *$}!) m Ў t*$Et t* t*,**$*,*Ŀ* Ŀ*ȿ*|**=***D*D*)))0*@ DUME$Et$Et"E$È@D*)))0**ܠ EE>݀$tك$' D*)))0**=$݀*ܠ 5*܈@**D*)))4*@ DUME$Et$Et$E$È@D*)))4**ܠ EE>݀$tك$a& D*)))4**=$݀*ܠ 5*܈@**D*=D* _0** Ŗ4* Ŗ* *5*-|*|*=*0*94*~4*@*H@*0*4*+@*T*I0* F+Կ* Ş.ܿ***4* F+* Ş.** *0* Կ* ؿ*p tܿ* *ܿ****ܿ****4* * *p t* ******* ***5*u̡̿*<*9=*}С*@*u9<*H<*xx@*H*<*+̿* Կ*ؿ* d*h*@*+* ** l*p**d*l*} ס* H l*l*@*u95@*_<*}9=<*=*5*uС*D*9Q0* D*AD*L*ݖ} *l*l* D*u9~=*}С̿*D*9Q4* D*AD*L*ݖu *l*l* D*}9~5*uС̿**9v=*}̐*@*Љ @***u9*H*Љ} * *A*\**t*u -d*d*}ȋu *d*d* *}9~*u95**=*}̡*D*9}Ћ 0***?D*H*u9yH*HH*D*L*** ͖} ǡ* x -l*l***@H*u95H*~D*}9=D*M*+*@<*} <*<*@<*<*)Ɖ5*=*}С̿*D*9}̋ 4***?D*H*u9H*HH*D*L**<*** ͖} x -l*l***@H*u95H*~D*}9=D*B*5*u̡̿*<*9Qu**?<*H<*x*<*@*}95*uȡ@*H@***D*}95*uċ=<*=*|**?D*H*u98=D*=x*xD***|5*H*HH*D*L** *} Nj * x d*d*x5*H*x***H***$ * *} ׋u xu} ׋u x -d*d***@H*}9=H*D*u95D***@@*}9=@*<*u95<*Ŭ*d*Ŭ**l***|**=L8*$8*Ŭ***}8*=8*~1l[^_]Ð('1',//10X,'DESCRIPTION OF VIBRATIONS',/)(/,' VIBRATION',I4,' ATOM PAIR ',' ENERGY CONTRIBUTION RADIAL')(' FREQ. ',F9.2,6X,1A2,I2, ' -- ',A2,I2, ' ',F6.1,'% (',F5.1,'%)',F18.1 ,'%')(' T-DIPOLE',F9.4,6X,1A2,I2, ' -- ',A2,I2, ' ',F6.1,'%',F27.1,'%')(' TRAVEL ',F9.4,6X,1A2,I2, ' -- ',A2,I2, ' ',F6.1,'%',F27.1,'%')(' RED. MASS',F8.4,6X,1A2,I2, ' -- ',A2,I2, ' ',F6.1,'%',F27.1,'%')(' ',1A2,I2, ' -- ',A2,I2, ' ',F6.1,'%',F27.1,'%')(/,' VIBRATION',I4)( ' FREQ. ',F8.2)( ' T-DIPOLE ',F8.4)( ' TRAVEL ',F8.4)( ' RED. MASS',F8.4)('1')|=I@?:0yE> @Gz??Y@KH9$@?ENӢSE6ۖ=>33333?@XUDWVS]uuu$u܋3uԍu)Ɖuuuu uuuu uu(u؋5`8*5`u,*95,*5,*Nu0*950*l,*@u8*0*@u@b@b@b8*Eu0*u950*~,*u95,*ch 菋 " T*]4*94*u 4*u$Et,EE3 |****l*8*t*x**h*5`u0*950*}=4*h*h*d*50*Nu,*95,*Eċd*d*,*`0*`8 8 4Ed*8*8*  ud*** h*uĉ5*95d*u]u5*u95*a**H*Љ*uދu Ɖ*u ***u95*~*9 *y**5h*uuĉ5*u95* *uĉ5*9_**H*Љ*uދu Ɖ*u ***9 *~‰ **C*u΋u Ƌu -***u9=|**5d*ud**9 *d**9`**H*Љ*uދu Ɖ*u |*|**9 *~‰ **C*u΋u Ƌu -|*|**u9;*8**|** t* t*,*u95,*0*u950*0,*58*uȐl*p*Y0*x0* $EEtl*EtGl*È@r20** l*$Etl*l*0*u950*yl*$EEtO,*** h 侉*,*=,* ,* ء,** $BBE\B9Bs5BdB95BABEBBBu ׋\ Ɖ\Bd9B~B\95B~@tE$0}U Um۝`m`5BdB95BE \B9Bbu B9B6pB=BuDB9B~B\9B~5BNE$V $<Bu>E B9=BBJЋu >Q$B$B$BP$È@rB%$BBh6uV{ <BM]<BM]BM]BM] BM] BM]EPuV| EBEBE \B9BBBH4B BB9 BmpBBu5B54BE B] B]EuUED]E\B9 B~B\9BRBJ9=BJh6u VhuPhDBlE4V %E(8u B9BBHt @B]]EtEE <BB B]B@B]EPuV~z xBBuƃB9BrOE B9B6x BB5B@BuB9B~Bd9B;,B0B.ADBHB.u 6dB95BBB9B,BUxB Bu΋TEUUÈ@rE,BDBUu΋TEUUtEDBB9BxBd95BJE(8*h6hW j@hsh6os Y u B9Bh7*W jhsh61s jhBh6 s Y h7V BdB 9Bd5BNE$V $]juVh6r jxBBu4Vh6r Bd9B~Y B9B*jhs x ;h(7>V j7hsh6Er X u 6dB95Bh<7U jh$th6r jh(th6q jhBh6q (jh0th6q FX hP7U BB9B]BHu$P $]jEPh6{q jx5B5BEPh6Uq B9B~W Bd95B hDBh,Bh6|uPhBu VtuP@1P[^_]Ð@s?@%ԈpUWVS}}=܃}lB9=lBlB pB`%ȃBBR @B݀ȃ BB}ݘȃB=B~lB}9=lB{=+==|B\B=`}lB9=lB}lB@B<)lj=LB``BH+}BŠ+BB4RBЋ} Nj\ մBոBB=B~ϋ=܃} B9= B  B|BBdBhBB B @B ȃ$մBՄBdBdBB=B~dBBB\B(=LBLBBB\BB} B BBB Bݘ8B BBݘPB BBݘpB B Bݘ0B B Bݘ@B B BݘXB B B BݘHB B B Bݘ`B B B Bݘh B}9= BLB@\BlB}9=lBء܃B} TB=}lB9=lB9=|B}=܃}tB9=tB;=lB}BBtBHtBBtBxB9xBDxBEExB BBxB9xB~܃=tBG=xB9[5tB xB MMxBHxB BBxB9xB~tBB Bp ttB}9=tB=lB}pB9=pBBB܃tB9tBB pBtBEp BBtB9tB~BBTB B pB}9=pB_lB}9=lB܃B=}lB9=lB=lB=BlB}9=lB~=܃}lB9=lBlB pB`%ȃBBR @BB݂ȃ}$5BݚȃB=B~lB}9=lB{1e[^_]Ð('C',20X,'DATA FOR ELEMENT',I3)(6X,'DATA USSPM3(',I3,')/',F16.7,'D0/')(6X,'DATA UPPPM3(',I3,')/',F16.7,'D0/')(6X,'DATA UDDPM3(',I3,')/',F16.7,'D0/')(6X,'DATA BETASP(',I3,')/',F16.7,'D0/')(6X,'DATA BETAPP(',I3,')/',F16.7,'D0/')(6X,'DATA BETADP(',I3,')/',F16.7,'D0/')(6X,'DATA ZSPM3 (',I3,')/',F16.7,'D0/')(6X,'DATA ZPPM3 (',I3,')/',F16.7,'D0/')(6X,'DATA ZDPM3 (',I3,')/',F16.7,'D0/')(6X,'DATA ALPPM3(',I3,')/',F16.7,'D0/')(6X,'DATA EISOLP(',I3,')/',F16.7,'D0/')(6X,'DATA GSSPM3(',I3,')/',F16.7,'D0/')(6X,'DATA GSPPM3(',I3,')/',F16.7,'D0/')(6X,'DATA GPPPM3(',I3,')/',F16.7,'D0/')(6X,'DATA GP2PM3(',I3,')/',F16.7,'D0/')(6X,'DATA HSPPM3(',I3,')/',F16.7,'D0/')(6X,'DATA DDPM3 (',I3,')/',F16.7,'D0/')(6X,'DATA QQPM3 (',I3,')/',F16.7,'D0/')(6X,'DATA AMPM3 (',I3,')/',F16.7,'D0/')(6X,'DATA ADPM3 (',I3,')/',F16.7,'D0/')(6X,'DATA AQPM3 (',I3,')/',F16.7,'D0/')(6X,'DATA FN1PM3(',I3,')/',F16.7,'D0/')(6X,'DATA FN2PM3(',I3,')/',F16.7,'D0/')(6X,'DATA GUESP1(',I3,',',I1,')/', F16.7,'D0/')(6X,'DATA GUESP2(',I3,',',I1,')/', F16.7,'D0/')(6X,'DATA GUESP3(',I3,',',I1,')/', F16.7,'D0/')DEP@-C6?333333???Hz>@@@?(\5[@Qh@{Gz?L1t Ѣ? @U@WVS,B0B@LBU\B`B0@ Bu萋 B`È@rEÈ@r `؋ BՆ$BEtBU6U6]t 6ء Bň+ ?+ $C8+ |F  Iņ 4W.  ,M S6 ńPŎ 9>! t<Ŗ$t7B` ]B]`]]ɍEPV}}D ]؍EPEPD BBmMƉH+v mB BΉ B։4`Š+λ BH+ L+UMLB 6Eމ]hd7VC B BŠ+ Ť+UMEU\B B]hl7VC BBB4B8BB<BTBBdBB$B mm9$B0 B6 <B%4BtBH+L+EU4B8BEU4BEE=BH+L+EU<B@BEU<BEE=BB5LBBB5LBB%B tBB%B4BDB4B<B$B9$B؋B$B9$B BB dB%TB|B͠+ͤ+EUTBXBEU͠+ͤ+EUTBXBEUTBEEEEB͠+ͤ+EUdBhBEU͠+ͤ+EUdBhBEUdBEEEEBB5\BBB5\BB%B |BB%BTBlBdBhBTBXBdB$B9$Blء B  +<B @BP+ T+dB hBŨ+ Ŭ++ +& * P+ T+~ ł Ũ+ Ŭ+  B= Bbء++$$ +X++.   jhhh'7  hZ@ C  B BE@ hZD@ jh Bht7K\ B hZ$@ jh Bht7+\ j= B+Pht7 \ B B +E@tBh[? jh Bht7[ j= B+Pht7[ $B  B8+E@tBh[a? jh Bht7h[ j= B8+Pht7I[ A  BE@tBh([? jh Bht7[ j= BPht7Z dA  BpE@tBh<[> jh Bht7Z j= BpPht7Z A  BE@tBhP[A> jh Bht7HZ j= BPht7)Z @ hd[= jh Bht7Z j= BPht7Y b@ B`E@tBhx[= jh Bht7Y j= B`Pht7Y @  BŸE@tBh[?= jh Bht7FY j= BPht7'Y ? h[< jh Bht7Y j= BPht7X `? h[< jh Bht7X j= B$Pht7X ? B E@tBh[[< jh Bht7bX j= B Pht7CX >  B. E@tBh[; jh Bht7X j= B. Pht7W ^>  BņE@tBh[; jh Bht7W j= BPht7W =  BE@tBh\;; jh Bht7BW j= BPht7#W =  B6E@tBh\: jh Bht7V j= B6Pht7V >=  BH+E@tBh,\{: jh Bht7V j= BH+Pht7cV <  BŠ+E@tBh@\: jh Bht7"V j= B+Pht7V ~< hT\9 jh Bht7U j= B+Pht7U << BP+E@tBhh\y9 jh Bht7U j= BP+Pht7aU ;  BŨ+E@tBh|\9 jh Bht7 U j= B+Pht7U |;  BŘ+E@tBh\8 jh Bht7T j= B+Pht7T ;  B+E@tBh\Y8 jh Bht7`T j= B+Pht7AT : $B$B))) B@E@5h\7 jh Bht7S jh$Bht7S j$B))) B@Pht7S ( : h\i7 jh Bht7pS jh$Bht7_S j$B))) BŰPht7,S (9 h\7 jh Bht7 S jh$Bht7R j$B))) B Pht7R (=9 $B=$B | B= Bk1e[^_]ÐUWVSEuuu uuu}uuBBEB9BYBuBu BuB=Bfuq@BBHBB9B BBNju BBB9B~B9BM쐋BuBu9 1 1uB95B+B@B1Ɖu@EBuPEPMV učـ BMـBMUـ BMـBM]BME@:1uB95BBBB1+5Buh\EBBDPhBUBuREPEPMTEBB5BBMȋE졌BB9E|~]BBEBBuPEPMU BM]BM]EUDE]ߋEDBBM9E}Bu95BBu95B(QuЍPE܃P1e[^_]?U0WVS} ]]MM] ]MM\] $BGPS DPEPEP^]B9BBM]MBJ]BBЋMHBƉB9B]B95B~㡬BBHBM?B]9BkBM9]]B9BhBM ) B]ȣBBBBMdBBBE@tBhBh\}iS BBB=BBBm؋5BB95B]B]ЉB%BB%BUUÈ@rtÈ@r*MЋB]BBBB95B`5BB95BB B)ȣB]DUUÈ@rÈ@rÈ@r $BtB95BsBB9BN5 B=B~ BBBBMBB%BBTBBBB9jB]DB9 Bt D]BB]hBEP}Q BB5BBB5BBBM@B+]ЉBM MԋBBEԃm9~BHBEԋ]Љ B9q BMBBBB BB BB BB BB BM9 B~B9BtBB BB BBB BB BBB ]BB BBB BBB ]BBB BB B]B BB B]EB\B BB BBB95BBMBB=B h:]}-+ - jhL mB]9B؋M MB9 BBH]BMTUEB]K(BM1B95BiBBB]EEBBBML]] (B(BB95B~B(B5BMB]9B"1e[^_]?UWVSu]U UMR]}BAC?HUU4B94B%4B< MDM]MDM]EB]EBUM BBBt9BqBEܡBEhBEP> EEUEEUBBBEB5BUB5B]]ËUTBB9Em}?+=B}BBUB BEd]̍tBBhB9=BBH‹}B\@֋d DL]LD ]EBٝxEBٕ|x BBBh9BuBEBEBBBB] B]] B]E5BUE5B] B}EBB9E||BEEЋEBBM̍PEP<  BM] BM]EЋ]eUDe]EËUTBB9E}}EBB9E|jM+B@EЋ]ۉ]EPEPUBB}̍P BEPʍRBB9E}B]9Bl}?}B9=BkBUЋMȋѣBDBUЋEBBE]̋<É<ы||EЋBËBTBM9 B~]UЋEHEMĉNj]̋ы}DD1X[^_]ÐUWVSEUu U])Ӌ}}M)щMEB9B}=B}UBF LMlFL=BDMLDL}M\FLlF LD}LDL}\BM9 B`1e[^_]UWVS}M M] )ÉMB9 B$B(knNM1BB93B$Bt B$BB95B~΋M1B95BmM BMM BMUBӣ,BD0BEB É ӋLL,BË0BTB95B~ BB $BBM9 B1e[^_]ÐUWVSu }}#B ;UWVS}u UU]9(tT(]jhhxh txB|B?xB|B@E@BBHB LB_BU:~HBLB?BBBB]]VUUU)ىMIE)أhBˆUӃBBB`BEEXB9XB `BXB`B]ӋLPB TBBPBBPB$UpB]È@rpBpBpBEÈ@rU؃=BuKpBtBEUEBB`B-PBXBUBBXB`B Ɖ ߋLLPB TBƉLXB]9XBBt2| BBÈ@rB5BBdBBBEEXB9XBXBJhBU\B9\BNdBdBE؋LPB TBPB$ BPB\B]9\B~dBdBXB$UEtHBEtTEHBÈ@r;dBXB$]EPhHBE1 dBXBփ dBXB$ B֋ dBΡxB|BEUÈ@rxB|BΉTxBtBdBBUƋL‰LXBE9XB\BBBBBtB5BBBBBBBBB[BUEtEt,EBBUUXB9XBXB@XBЉ \B BUÈ@rD \BxBÈ@r)xB|BΉTB%xBBBB\BEދL؉LXB]9XB/<1e[^_](' INTERNAL COORDS',/100(/,3F12.6))(' CARTESIAN COORDS',/100(/,3F16.9))(/10X,' HEAT OF FORMATION',G30.17)(' GRADIENT ',8F8.2,(/10F8.2))AIDERTIMESANALYT XYZC.I.FORCELARGECOMPFGDEBUGBEFORE HCOREAFTER HCOREBEFORE ITERAFTER ITEREPS=BEFORE DERIVAFTER DERIV@V-7@UWVS}]]]]조]9((]@pmBiDpmޱ@Hpm:MLpm @PpmHTpm@Xpmͪ\pmV?5`B95BB<`bx B9 B#`B9tKB9 B~ B``BB95Bgjhhh= ÃBjhhh Ã(+Cjhhh %L+C] ;t t\0+C4+C?jhhh t8+C<+C?8+CD<+CܥL@8+C<+C@+CD+C19t-JE@tD@u$jhhh t5H+Cjhhh ÃBjhhh ÃBjhhh Ã,+C1jhhh_ t =,+C5Bqmqm5gB95B,B]ËLH+C L+CB95B~Ջ5gB95BUBڋgBgB@ЋB] Ӊ ŠqmL ŤqmB95B~=gt=B=Bt gB gB~ Bh] 5BB95B[BBB@Šqm (+C]jEPh]_# B=B~B95B~ hChqmG-=B=Bt`B`B~ Bh] 5BB95BLBjB@BCPh]" B=B~B95B~ ] ;t#=L+CtEEEP* =Ym=(+Ctj hx_ ] ;t&hghVh0h0hghC]=(+Ctj h2_ =~n=~e=(+Ctj h_ ] ;t*h]]Sh(pmhVh0h0hg=(+Ct&j h ^ (pm,pm(pmgR0pmqmEtqmD@uqm؋5qmB95BehBB\pmPXpmPTpmPPpmRhCj B]qmE 8pmB95B~=Ymjhh+h 8Ch8CGhCihC臯Ym=(+Ctj hu] ] ;t&hghVh0h0hghC [=(+Ctj h/] =~o=~f=(+Ctj h] ] ;t*h]]Sh(pmhVh0h0hg=(+Ct'j h \ (pm,pm(pmgR0pmqmEtqmD@uqm؋5qmB95BehBB\pmPXpmPTpmPPpmRhCf B]qmE 8pmB95B~];tD=(+Ctj h0[ EPhqm=(+Ctj h=[ =BtC5gB95B+B]$H+C dmB95B~Ջ] ;t,=,+Ch] jWh] @ =,+Cta];tYh] 5gB95B/jBEPh]i B95B~ =H+Ct+= pmt =BthBh6ChhL藚1e[^_]Ð PARAMETER LENABC MUST BE INCREASED FOR THIS SYSTEMNPS .GT. NPS3NPS IS GREATER THAN MAXNPS-USE SMALLER NSPANPS GREATER THAN MAXNPS DGETRF FAILED WITH ERROR CODE CONSTS DGETRI FAILED WITH ERROR CODE A?@?@??Gz?h㈵>y.ɇ?@U4WVS]]졸m܃mÃ\5G %F}E EmTm ^h^# j3hph^h^$ r$ j3hp =\5G+܃NG܃5G~{U5GMы  Tm4^h0^ j+hh^h^  jh C8CCP5G=5G:5G]95GE mm܃]MG9MGMG 5G`%ȃtCCCCC` hR` EEHE2E8NGEEXjBht^EPEPPS jBShl^hx^] , jhGI pNGxGjj2pNGHE_Ph8NG j2Ph8NGNGNGlNG~LlNGOG9GuOG9xGu OG9OGt#lNGlNG9}NGNGlNG lNGGOGxGOGOG OGNGNG0G4G=OGu/hf`m j*hZhl^t jhG DžDžDž Pr pNGHtNGNGlNG lNG OGOGOGGOGxG9tNG<9pNG00G4GNGNGtVhz`p EOGH^EE=G|^}EEjht^EPEXh` DžOGH^Dž=G|^jhp^PPV jVhl^ $jxGHE_Phl^ jhNGhl^  hGhNGhxGhOG8 lNGlNG9rtNG=tNG=pNG=pNGk hl^Ì0pm4pmGG`lNG~KlNG`OG0pm'0pmGŖ$GlNGlNG9} G-0pm0pm1[^_]Ð(//10X,'CARTESIAN COORDINATE DERIVATIVES',//3X, 'NUMBER ATOM ',5X,'X',12X,'Y',12X,'Z',/)(2I6,F13.6,2F13.6)(//10X,'CARTESIAN COORDINATE DERIVATIVES',//3X, 'NUMBER ATOM ',5X,'X',12X,'Y',12X,'Z',/)LARGEANALYTDCARTPRECFORCE?V-7@U4WVS] ]MM `G`9((`jhhh ÃGjhhhe  Gjhhh< ÃGjhhh Ejhhh ẺẼ  G܈m+Јm@m+ԈmB‹m+؈mB£GGG̈mqm]G9Gu GG GGЋLpm@G]%HGhG\pmPXpmPTpmPPpmRVǸ G]qmE 8pmxG GGЋLpm@GHGhG\pmPXpmPTpmPPpmRVI GGLpm@GM%HGG]qmE 8pmpGxGHGGLpm@G]%GÃ0G=GG=GfGM9 GG=YmtE PE P1=GoG`h`q  =GG`h`H G]G9G7jhGh`- j G`Ph` GjG@G]Ph` G=G~GM9 Gz=GG`h`w G]G9GfjhGh`[ jGH=GdPh`: GjG@GMPh` G=G~G]9GxGah` GMG9 GjhGh` jGH=GdPh`t GG@GG]DD0]jEPh`/ G=G~GM9 Ga G=GtEEEP =Gha 9 =Gh$a G]G9G jhGh`k j G`Ph`L GjG@G]Ph` G=G~GM9 Gz=Gh8a G]G9GZjhGh` jGH=GdPh` GjG@GMPh`U G=G~G]9GxhLa GMG9 GjhGh` jGH=GdPh` GG@GG]DD0]jEPh` G=G~GM9 Ga =GtEEEP 1e[^_]UHFUWVS} u(]]]]]]] ]]]`a9(td(`aGG@=8muGGjhhTh ÃGG]+@G]$]+@PGCGG],+GG]0+TG@TGGG9=G?GGG8G=G5GuGG95G}+75 G=G}u$G95G}$+75G=G}GG9O=Gu$+>=Gu8=G= Gu"Ў  Ԏ x  | =Gu#}8 G؎  (u8G  ( G (՘  (( Ř  @ @X X հ  @@ Ű Ȓ  XX Ȓ  =G= Gu2}8G  ( Ř x  =Gu8 G  (G (՘  (( Ř  @ @X X հ  @@ Ű Ȓ  XX Ȓ  }8G  ( G (G (՘  ( (( ͘  (( ( Ř  @ @X X   (հ  @@ Ͱ Ȓ  XX Ȓ  ( Ř  @ @X X (@ @X X (   ՘  ͘ Ͱ  @@ Ű Ȓ  XX Ȓ  (հ  @@ Ű Ȓ  XX Ȓ  ( ȭ= Gu8G  (G (՘  (( Ř  Э@ @X X ( հ  @@ Ű Ȓ  XX Ȓ  حx  =G}8 G0  (G (G (͘  ( (( ՘  (( ( Ř  8  (@ @X X ͘ հ  @@ Ű Ȓ  XX Ȓ  ( @ (@ ( @X (X ( X @  Ͱ  Ȓ հ  (@ Ř Ű  (@ ՘  @Ȓ  (X Ř Ȓ  (X ՘  X x u8H =G ( G ( G (G (  ( ( (( ݘ  ( (( ( ͘  ( ( ՘  @ @X X P  ( (  @@ ݰ Ȓ  XX Ȓ  ( (͘  (( ՘  X  ( (@ @X XͰ  @@ հ Ȓ  XX Ȓ  x @ @ @ @X X X X ` x   @ @ @@ ݰ  @ @ Ͱ  @ հ Ȓ  X X XX Ȓ  X X Ȓ  X Ȓ  @ @X X (@ @X X ( (@ @X X (@ @X X ( ( h x @ @X X (@ @X X ( @ @X X (@ @X X ( ݘ  ͘  ՘  ( ͘  ՘  (Gݰ  @@ հ Ȓ  XX Ȓ  (ݰ  @@ Ͱ Ȓ  XX Ȓ  ( (  @@ հ Ȓ  XX Ȓ  (  @@ Ͱ Ȓ  XX Ȓ  ( (GGG x x @ @ X XX X @ @ p x   @ X X@ ݰ  X X Ȓ  X Ȓ Ȓ  X @ @X Ȓ  @ @ Ͱ  @ հ  x @ XX @ x @ XX @x   X@ Ȓ Ȓ  @X ݰ Ͱ  X@ Ȓ Ȓ  @X հ  (x Gu95GG}9=GpGu95G/G}9=G1e[^_](\5;@?@????UWVS}]Uuha9(t (haPGTG?|)  PG PGGM H+GL+GH+GL+GŠ+GŤ+GŠ+GŤ+G4+ɋ4+)GGUMGG^<8 <8 <8 M 4P+4+)G4Ũ+ʋ4+GGUG]%GUGUEM}M GGUG]+UG]UG]EEMEM}EEM@GU)G]GEM0GG G)^@GG G^ 0GG G^ <8 ;M 4+4P+ )G4+4Ũ+ )G%GUG]GUGUEM}M(GGUU+UG]EUG]UG]EEMEM}EEMHGUE )GUGM8GG (G )^(HG )GU G^X8G )GU G^`<8 q 4P+4P+ )G4P+4Ũ+ )G4Ũ+4P+ )G4Ũ+ɋ4Ũ+ )0G]G%GUEG]GGG]EEMEM GG%GUG]%GGUG]%GUG]GUGEEMEMEM}}(GGUE )GU%GUG]G]GEEMEMXG%GUG )GUGUG]G]GEEMEM`GGEUG]%GEUG]EUG]EUGGGEM}EM}EM}xGGU%GUG]GUG]E+%GUG]GUG%Gݕ@GGGEM}EM}EM}}G]G%GUE )0G]GG )0G] )0G]E )ݕ@0G0GEEMEM )EMG0GU0G]0G0G )MEMGE+U0G]EU0G]0G]0G0G0GE )EMEMEEM )GEU݅@0G]E+U݅@0G]0G]0G݅@0G0GE )EMEEMEEM )ݕ@GEUeU0G]EEU0G]E+ݕxeU0G]݅xEU0G݅x0GE0GE+U0GEU0G0GEEMEM}EM}}݅xEEE )ݕ@G%G]G%GUEG]GUG]GGUG]GEEMEEMEMhGG]G%GUEG]%GUG]GGUG]GEEMEEMEMpGG%G]G%GUE0G]GU0G]%G%G0G]Gݕ@0GGG0G0G0G0GE )EMݝhEݕ`EM܅hݝXEM܅XݝP݅@ܭPݝHE݅H݅`ݕ@GG (G )^0G G )^8G(G ))G^@`G^HG pG^P G )xG^hXG^pG hG^x@G )E)G Gݞ0G )EG GݞEG GݞEG GݞG Gݞ G GݞG%G G)ݞ14[^_]Ð(/16X,10(1X,A7,3X))(15X,10(2X,A2,I3,4X))(20A6)('1')(/17X,10(1X,A7,3X))( 17X,10(2X,A2,I3,4X))(1X,A7,1X,A2,I3,10F11.6)------U$WVShhHhqmܻG`](G9(G(G@HH+HHXHH5EG9GGGhdGjjGJ)paPJ)GP蹺 jj(G`HE PGHE@HP荺 G(GDG G]9GaGG=XHt-XH]}E]XH~ XH(G],G9,G,G@HH+HP\HЃH=\Ht'U}E]\H~ \HGGGGŀHńHG=G ~G=G ~HH]H0G9H]HHH4G]9d=H0GH0GЉHH4G ; ŀH ; ńH4G]94G~0G]90Gfh@GhGh\HhXH,G@`HRXHRPHP(G@`HRXHRPHP_G(GGGGGG=G ~G=G ~GGa aaa@a8GtL9H}D:t?HHPK}'HH9G=H}IHH?}WHHHHHH6F5HHH}?}H9=HN5HH95H HHHHH HHH98EHHH HHH9 H~HH HHH98EHHH HHH9 H~ȡHH HH H}H95HHH}H}9=H1e[^_]Ð(' UNIT CELL LENGTH =',F14.7, ' TIMES BOND LENGTH')DEPVARUWVSu }]He9(t_(HejhhNhz EhEPhdHhLe؃ jhHhDeܟ W @D HU1e[^_]Ð@?333333?UWVS}]]]]uHzHG@FFH H$HMbP?H~~^]H9HpN^CH9GH]쐋HHNj]$]# H]HH9 H~H]9H~؃~ ~NH9 HzHC]N] ]]H]9H=H]쐋HHNj]$ɋ]HH]9H~H9 H~؃~ ~H]vF5H9l5HF] 5H9DH]HHNj]$ߋ] H]HH9 H~H]9H~ HIH9 HKN萋H]%Ht]H9 H~1e[^_]Ð(5F12.6)(' * * * GRADIENT COMPONENT NUMBER',I4)(' NON-RELAXED C.I-ACTIVE FOCK EIGENVALUES ', 'DERIVATIVES (E.V.)')(8F10.4)(' NON-RELAXED 2-ELECTRONS DERIVATIVES (E.V.)'/ ' I J K L d')(4I5,F20.10)(' NON-RELAXED GRADIENT COMPONENT',F10.4, ' KCAL/MOLE')DERI1BEFORE DERI1 F IN DERI1 GSE:AFTER DERI1?V-7@U@WVSM MAMčEM)MEȉE̋M+MM]E EM(M܋E,E؋M0MԋE4EЋ le9 (tbjhhRhSu EE \HHHE @M ‰|H ( le=\Htj hR@HDHMbP?EHEVUUUM)ʉ@,HIMIM ) 8Hh@Hh8Hh,HhpH}؃WuԃV]S S5@H@Hh`e]ЃSh`eVh|H0h,Hhh$hDh`WhAh;Sdn$SVh;E PmpH @HM|HLH9LH#LHM @HLH9LH~ދE LH9LHKh`eM QELHMLQEЃPM LHEDPLH9LH~XH=JptT=JptKhJpMQE PMċE QhJpJp@E̋MLQJpJpXH=Jp=JptThJp XHMMQE PMċE QhJp@E̋MLQJpJpXH=JptU=JptLhJp XHMMQE P JpAMȋEDPhJp AM̋EDPM$LH9LH#MLH &LH9LH~݃=\Hhpe j hRh`ehde 蝠 E$PH=PH~ PHhe{ PHLH9LH-j LHMMQh`e LH9LH~N} XH(H4H(HB`H4H5(H4Jp5(HJpC]dH9}dHJpJpU5hH9~hHhH9dHӡdHLH9LH9`H}lLH+`HEMQXHEEPM QE`HMLQh`eELHMLQDXHLH+`HXHLH9LHu4H=4H XH 0HJpJpJp@LH9PM QELHMLQELHMLQ(XHMXH LH9LH~UЃREԃPRM؃Qh,HE P JpAM̋EDP<JpLH9LHJpEPH}LH=JpTH9=THo5JpXH95XHI XHM THPH ݀x @HݘxXH95XH~TH9=TH~PHPH9EeLH9LH1MċE4Vh@bhH 0H+ JpE܍P =\Ht>heW jhRh`ehde9 jhHh`ehhe# $Ӝ hJphJp]؃SV h`ehJphKpSV*$hJpVhKp&MS =\HHHehev jMQh`e sy HHehev Zy HH ehev 5JpLH95LH1jLH0HM܍LQh`e艒 LH95LH~x HHeheGv x 5JpLH95LH=LHPH9=PHgLHETH}9THxH9LHu PHxHxHXH9XHHHfheu Jp LHMjEPh`e藑 Jp PHMjEPh`ex Jp THMjEPh`eY Jp XHM(jEPh`e7 j XHM THPH  LHxPh`e rw XH9XHTHTH9EPH9=PHLH95LHk HH fhfwt jEPh`e v j hR1e[^_]MINDOUWVS]]} ]]=HftGH H_BHfjhh^hvj ÃH@EH9H&HDH]9H~ۋ]CHH]H@]]ËLH H]@HH H`HH+H$fأH`]H9H3H+@؋$fHH]9H~H`]H9HH]9@HH H`H@]H] ]hHRDP]@]DPhHhH]@]H] #]hPHH@DP]@]DPhHhH譾H(H9H5HH9iH]HHHHHHHHHH]9G HHHHHŰH$HH]9H~H95HcH]HH95HHHHHHHHHHH9EH HHHHŰH$HH95H~H]9HeH HH+@$fH=HG]@]H] ]hHhHhHhHhHhHRDP]@]DPhHhH< HH]@]H] #]Ã(hHhHhX Hh HhHhHH@DP]@]DPhHhH(H9 H+ HpH95H HHHH$ՀH]\H95H~]@]H] ]hHhHhHhHhHhHRDP]@]DPhHhH HH]@]H] #]Ã(hHhHhX Hh HhHhHH@DP]@]DPhHhH耿(H9 H+ HpH95H)HH$ŀHHH95H~H5H HH97HHH] H Ӌ HLH95H~ɋ]@]]H HÉL]H%HH5HHH9HHHHHHH] H9<HHHHŨH$ HH]9H~H95H~H]HCH]9H? HAHHH% Hlj H]9~HH]HH9HHHHHH5H H9:HHHHH$P HH95H~H]9H~5HHCH9< HAHHH%X Hlj H9~H]9HB1e[^_]Ð(' THE BAB MATRIX OF ORDER',I3, ' IS SINGULAR IN DERI2'/ ' THE RELAXATION IS STOPPED AT THIS POINT.')(' RELAXATION ENDED IN DERI2 AFTER',I3, ' CYCLES'/' REQUIRED CONVERGENCE THRESHOLD ON RESIDUALS =' ,F12.9/' HIGHEST RESIDUAL ON',I3,' GRADIENT COMPONENTS = ' ,F12.9)(A)(' ELAPSED TIME IN RELAXATION',F15.3,' SECOND') (' * * * GRADIENT COMPONENT NUMBER',I4)(' C.I-ACTIVE M.O. DERIVATIVES IN M.O BASIS', ', IN ROW.')(8F10.4)(' C.I-ACTIVE FOCK EIGENVALUES RELAXATION (E.V.)' )(' 2-ELECTRON INTEGRALS RELAXATION (E.V.)'/ ' I J K L d RELAXATION ONLY') (4I5,F20.10)(' RELAXATION OF THE GRADIENT COMPONENT',F10.4, ' KCAL/MOLE')(' ELAPSED TIME IN C.I-ENERGY RELAXATION',F15.3, ' SECOND') DERI2 TEST: ANALYTIC C.I. DERIVATIVES DO NOT WORK FOR THIS SYSTEM ADD KEYWORD 'NOANCI' AND RESUBMIT ANALYTICAL DERIVATIVES TOO INACCURATE FOR THIS WORK. JOB STOPPED HERE. SEE MANUAL FOR IDEASDEBU{Gz?V-7@UWVSu4]@M MAMdM,)MċE EԋMME+dE؋M MAMdM<)MEEMME0+dEMMEEM+dMЋE$E@E dE )ȉEȋMME+dE̋M( MA|MD)ME8E lf9 (jhhkho[ dd H(lfE<hTfhLfc }M Mm۝xmx9E~E`ЋM(9xE!Hx9 !H~ !H=!H}9}EM$9~Йx=!H9~!HM(U!H}@x"H9~"H H"HQ Hh!HME QE(MLEčPMEč Qh"HEPM(QEMЍPl H "HA "H"H!HM(U H 9 H H H H9 H~!HU"H H9<EMčtM HEȍDPMQE HMLQtPMQPE HMLQEM؍PW h!H H+ HpQEPME Qh\fE HMLQܽ"HHx H9 HW5 H)< H)э pp pp Hx9 H~ HE9 H H !Hx H9 HppE H9 HY H+ H<p H H H pp LpLp H95 H~ Hx9 Hth Hh!HhMp8'  HD@ua=!Ht#hpf` jh!Hh\f| Dc  H !H= Hd H= HuQ!H+"H@EMQE"HMLQEPM "HEDPM(QEMЍP蕾=!Ht-M(Qh]ph!H|MPh!HhMp= H H H HM( M H}@EMč H< Hh\fSh!H HH!H ]pQEPME Q޺ H HEx H9 Hmu5 HU H HEȋE$UNlt Ht H H Hx9 H~= Ht>hfZ jhkh\fh`f< jh Hh\fhdf& $փ  H Ht H H HEHEt'؋ H HE(88!H H!HH9uBVlUMHÈ@rEtU H HC9!H Hh\f !H HMEDPh\fSMQԷ H H9E= Htx!H@"Hh HMȋEDP HɋEDMč QEMčPh HMQh HE"HMLQ H!H "H!H= Hu = Hhf\ !H+ !HMjEPh\fx jMHQh\fx jE(Ph\fx (jh Hh\fwx ^ !H9 !HuRhf?\ j6hkh\fFx ^ hf\ j"hkh\f&x ^ jhk} ~ Hhf[  H% H]jEPh\fw V^ = HtZhf[ j/hkh\fw *^ hf[ j/hlh\fw ^ jhk} "H=!Ht.E(PMEЍ Qh!Hh]pEPME Q誶E(E H}~mM x H9 H?] H HEС H &M Hx9 H~ H H9E}=!Ht1M(Q|MPh!Hh]pM$QEMȍPM( x H9 HEMlMEč ȉhEPh]plQ HHM$MLEPMԃQE HM̍LQE HMЍLQ^hhfhhЁqhJpEP JpEDM Q:4= H-hgpY jh Hh\fwu [ jhhIlhO h$g/Y [ EJp@ H Jp JpMJp@ H9E||h8gX HMO H H9= H-jE HM Qh\ft  H9= H~.[ E H H H9M}hLgpX [ h`gaX JpJpE JpA H9M|4j Hd\pPh\f6t  H H9M}Z htgW Z JpE H}= H H9= HY H H9 H+ H!H9 Hu H!H5!H H95 Hhg\W Jp HEjMQh\fVs Jp HEjMQh\f8s Jp HEjMQh\fs Jp HE܃(jMQh\fr j Hd H  H H xQh\fr 2Y  H95 H H9 H H9= H H H9EwhPM JpEčDPh"Hh]pNhJphJplQhP h\fhJphKplQhPطhJphQhKp ^l HM = HtAhgU hJphPhKp~ ^l]jMQh\fq X  Hx9 H== Ht-hgBU % H]jEPh\f A hgy> =g"H9="H.j"HEPhgYZ "H9="H~@ 1e[^_]Ð(A)(//,A)(6F12.6)(/,A,/)(5F12.6)(' GEO AT START OF DERIV')(F19.5,2F12.5)(//,3(A,/),I3,A)(' GRADIENTS')(10F8.3)(' ERROR FUNCTION')(' COSINE OF SEARCH DIRECTION =',F30.6)RESTARTDERIVPREC XYZGEO-OKC.I.1SCFAIDERFOR005OLDZERO KEYWORD "AIDER" SPECIFIED, BUT NOT PRESENT AFTER Z-MATRIX. JOB STOPPED FAULT IN READ OF AB INITIO DERIVATIVES DERIVATIVES READ IN ARE AS FOLLOWS AB-INITIO DERIVATIVES IN KCAL/MOL/(ANGSTROM OR RADIAN) AB-INITIO DERIVATIVES FOR VARIABLES AB-INITIO DERIVATIVES AFTER SYMMETRY WEIGHTINGNOANCIDOING ANALYTICAL C.I. DERIVATIVESDOING VARIATIONALLY OPIMIZED DERIVATIVES INTERNAL COORDINATE DERIVATIVES DO NOT REFLECT CARTESIAN COORDINATE DERIVATIVES TO CORRECT ERROR, INCREASE DIHEDRAL OF ATOM BY 90 DEGREES CURRENT GEOMETRYDOING FULL SCF DERIVATIVES@?@dV,`?JM! @{Gzt?#B ;UWVS} p}t h9( jhhh0 ǃ=FHjhhh0 ǃ=h:Hjhhh0 ǃ=FHjhhh0 ǃ= FHjhhhY0 ǃ=p:Hjhhh00 ǃ=:Hjhh$h0 ǃ=,FHjhh)h/ %FH`:HA|:Ha:Hz\=FHOEEEPjh/jP]S]EE6EEE:EPW_ EEEP\ X:Hh$hfg jPh9HhhT 9 X:H=X:H~\:Hh8h*g EjPh9Hhh7T E 9 EX:HX:H9Hl:H9|:H 9:H|l:H`:H*|:H9HX:H=X:HP~jjPh)h9H*. \:H=\:H1hLho7 j#h?hhvS 9 h`hO7 j%hchhVS 9 jhX hth7 j(hhh$S 9 hh6 j$hhhS |9 hh6 X:HE\:H9\:H4j=\:H:HPhhR \:HE9\:H~9 jh0X = g~ gD@\:H \:Hhh~ E=\:HlX:H9=X:HFj=X:H:HPhhh h[ EX:Hl9=X:H~yk Ehh5 j7hؕhhQ F8 hh5 \:HEX:H9X:H4j=X:H:HPhhQ X:HE9X:H~7 gEX:H9X:HƋ=X:H|=MbP?Y@@Mb`?U WVSM MMM8j9(H{GHz?jhhh^  dHjhhh5  hHjhh h   lHjhh h jhhh à %0FHtHHMbp?5x~HH95H*HpHtHH95H~סJp + Jp + JpJpJp‰HJp@Jp@H(8jhJphh`mh&hh`W跟`@x~HHH=0FHtGH95H)HpHtHH95H~H5x~HH95HAHpHEtHHHH95H~HE HpH=pHG=HHH9H~H1  H5x~HpHH5pH9~pH+ H H+ H H5pH=H9 HH HHHHh?hhHPhHՈR HEPhWhHE PhhL0H95Ht=dH==H0=hH#h h|k jh~Hh0j5 jh~Hh0j5 jh~Hh0j~5  hk> > ~H~H~H~H~H~H`EH}~RH@~H܀`H~H~H܀hH~H~H܀pH~HHH9E}hk_= j+hh0jh,jA> = hkz  `EH}hkL jhHh0jS4 jH@`HPh0j74 jH@hHPh0j4 (jH@pHPh0j3 w HH9Erhk Q hk jh~Hh0j3 jh~Hh0j3 jh~Hh0j3  hl*< < x~HEH}~%HMpHHH9E}ۃ=HtCx~HEH}~+HpHtHHH9E}~H~H~H~H~H~H`EH}~KH@M~H@~H~H@~H~H~HHH9E}~HÈ@r~HEt ~H %~H~HEt ~H %~HHt H؃=lHu3$ t , H=  HH4<HEtHÈ@rH؃=dHChl9 j6hݬh0jh,j: |: h0l  `EH}hDl jhHh0j0 jH@MDPh0j0 jH@MDPh0j0 (jH@MPh0j0  HH9EshXlG  hll8 jh~Hh0j?0 jh~Hh0j.0 jh~Hh0j0  hl8 ^9 1e[^_]ÐA@@ @??UWVS}HH?HHH[5HFŸHżH)ʋuU)‹u UUՈU Ո(HuU ͈ňH(H5HHu0Ht 0H؋U Hw+$ȿ <pL HHHɋuH+HU bHH+Hu ň HHɋU H+HuňH HSHH+HUň HHHu(HHHH HɋU u(HH(HHU H?H(HH H H(H5H0H$} H@Hm HŸHH=HxH=H[HH5Hu)<U$ HIuFuŸH H)U  HH H H=H~H=Ho1e[^_]ÐMINDOU,WVS]$]]]]]]]] ]]]l9(t(llln~ C8H8HJЉLH8H H8H=8H,~HH8HjjhuV\*u%jjhVF*uxH=Hu?jjhu V*u&jjhV)uxHu>}xH;}xHu>} xHhH}u$9}xHFH}u,9}xH "u}u89} xH =xHtjhxHhYu>H;?uE@tu>uu0E@ uD@u0D@uw]H9HuH9H0UHHDH9H~Hu95H~n]H9HUuH9H,UHHu0 H9H~Hu95H~1؃=H=|H]H9Hu0D@uQ؋uH9HUHHDH9H~TE@tCuH9H,UHHu0 H9H~ߋuH9Hu5Huu5HuUHuE@tguu HuH9 H?u5HűUHEHHu H9 H~H9HlHu95Ho*]H9H uH9Hu5Hu܋u5HuؐHHuH9 HEu5HűUHEHu֋u HHH9 H~ȋu0D@uEHu HEHu Hu0 H9H3Hu95H=|H]H9Hu0D@uQ؋uH9HUHHDH9H~TE@tCuH9H,UHHu0 H9H~ߋuH9Hu5HuԐEHHuE@thuu HuH9 H@u5Hu̐UHEHHu H9 H~H9HbHu95Hq,]H9HuH9Hu5HuHHuH9 HLu5HűUHEHHu֋u HHH9 H~u0D@uEHu HEHu Hu0 H9H-Hu95H1e[^_]NTCDGEMV UWVSu]M)M] ]},HjjhMQa!u>jjh]SH!u%jjhS2!uHqM 9} HZ];} HFM }9} H']$;u HM09u H =HtjhHh] ;IM9=]D@uM(E@jjh]S8 tMH] M H]HM$9~ HHH]$) H]0;~HHHM0)ÉHM(E@L]0;D@uF5HH95HHDH95H~5HH95HHM( H95H~ءHH](D@uI5HH95HwHDM0  HH95H~G5HH95H.H]( NjM0  HH95H~؋]D@u1jjhMQHH]0;M1H95HBH]E@tdM H] ]H9Hu H1] ;u Hu}9} H =HtjhHh@Q];t:tuD@u1] ;~ HHu )ÉHu>UH9HH]E@t`u H] H9 H;u5HuUHH] HH9 H~ҋu 65HH]9Hhu>~ H]Hu)ÉHUH9H5HuH]E@tuu H]HuH9 HG]H]萋UHHu H׋]HH9 H~Nju 65HH]9HS1e[^_]ÐDGETF2U WVS}7])ËMM}M9}3} ?} M }}M9} }M9t9߉}jEPh<芻M9t} ?u1M} 9}EH}MM䐋}+H@EhoHHPMQX[HHH=H}MHH E@t9Ht)}WHPWHPM QAH}9~O)MHH4]hoHDPEP}W M9u}9M} 9}9H}pM + HM} ?+=H}MQHB։HDPQHRhoHHDPhoEP}W$HH9Ei1e[^_]ÐDGETRF UNITNO TRANSPOSELOWERLEFTU$WVS]]C]})NjMM]M9} 4] ;} M ]}M9} ]M9tۉ]jEPh޸}M9t] ;u1gjjhohoM Q]ShhhoUH$~M 9}9H|*]SEPMQ]PM Q]S;M] 9}UEH}}~H9EM] 9}+H@E9H}HHM+H@EhHHEPMQE؍PhHEP];u=H~HHHMUHHHU9~EH H9E|% H]JH H H9E}ۋ HIMHHHEho]]SMMQhH]SMPuV5xHH] 9N+H+H@EJMho]SMQhH]SEDPVwM +H+H@Ejj jjSHHEHPSEHHPhoVhHhhhhHH]܃XM9+H+H@E] +H+H@Ej j MQUU܋EЍPhoQHRQEHE܍PhohH]SVhh}}M9} ]}}9}>t6މujEPh TM9t+jjV]S}PMQhh >~ 1jjhohoho]Sh"h hoQP‰0H(H@H$=0H90HEDH} DH}9DH~g=@H0HEjjhohohoMQh"h hoO‰UE(H$9}(H ]DH0H9(H }9M$H]E$H@ H9E|Gu5$H HЋ}M׋\\D H H9E}Ë$H}9~_)щMj hoE$H]DPhoho}DPMQ$H@EDPhoEP]Sh$0 $H=$H" }H=0H0HPUWVS} I IMÈ@rIX#E`#tItI h#tIp#I؋MAPR9 I5III%IM1_5II95IhIhp IP $ I%IM1\I95I~l5III9QIIIII9II?=ItILs PsI IM]hIEP IIB$)P $IR $III9IWII ITL I95IO IIB$)IP<$ I\I9~1e[^_]ÐXw~h( IhH ISVMQMQ;~h( IhH ISVM QM QXY H IPY  PY  & IlY @hY X  Y (Y  X X  Y 0Y h( IhH ISVMQM QXY H IPY  PY  & & I&8 IY  Y 8Y  X X  Y 0Y  X   I58 I_h>~h( IhH ISVMQMQ= ;~h( IhH ISVM QM Q XY H IPY  PY  & & IlY @hY Y (Y  X X X  0Y X Y  Y (Y 8Y  X   I\H1L h( IhH ISVMQM QC PY  XY H I & I&@ IY  Y 8Y  X X  (Y   I&_hh( IhH ISVM QM Q 09}h( IhH ISVMQMQ PY  XY H I & IY %(Y  X (Y %8Y  X IX %X  0Y X %Y  Y  IlY @hY  I @ II I\Hh( IhH ISVMQMQ 9}h( IhH ISVM QM Q PY  XY H I & IY %(Y  X (Y %8Y  X IX %X  0Y X %Y  Y  IhY @lY  I @ I I%I\Hh( IhH ISVM QMQ PY  XY H I & IY X  (Y 8Y Y  X ݟ I$ I? I IY %(Y  Y X %X  8Y X  Y (Y  X yh( IhH ISVMQM QPY XY H I & & I&@ I0 I4 I@Y  Y Y  Y X  (Y X  0Y X  8Y X  @Y   I&_hh( IhH ISVM QM Q09}h( IhH ISVMQMQPY XY H I & & I0 I4 I@lY @hY  I @ IY  Y Y  Y X  0Y X  (Y X  @Y X  8Y \Hh( IhH ISVMQMQ9}h( IhH ISVM QM QPY XY H I & & I0 I4 I@hY @lY  I @ I(Y %Y  Y X %X  8Y 0Y -@Y  X X -Y  Y \Hh( IhH ISVM QMQPY XY H I & & IX Y  0Y Y 8Y  X X Y  (Y  Y @Y  X ݟ I$ I? I IY %(Y  Y X %X  @Y  Y %0Y  Y X %X  8Y X  Y 0Y  X X  Y (Y  X ݟ1;h( IhH ISVMQM Q3PY  XY  H I H I & I&@ IY  Y Y  (Y X  8Y &X  HY   I&_hh( IhH ISVM QM Q09}h( IhH ISVMQMQgPY  XY  H I H I & IY %(Y  Y X (Y %8Y 8Y %HY  X IX %X  @Y 0Y X %Y Y %Y  Y  IlY @hY  I @ II% I\Hh( IhH ISVMQMQg9}h( IhH ISVM QM QEPY  XY  H I H I & IY %(Y  Y X (Y %8Y 8Y %HY  X IX %X  @Y 0Y X %Y Y %Y  Y  IhY @lY  I @ II% I\Hh( IhH ISVM QMQAPY  XY  H I H I & I0 I4 I@ I(Y HY  X 8Y Y  Y 8Y  X Y  (Y ݟ I$ I? I IY %(Y  Y X %X  HY 8Y %(Y %Y  Y Y %X %X  8Y X  (Y ݟ1e[^_]Ð?UWVS]M EU}u9|6hY lY SPY TY QXY \Y 4hY lY QPY TY SXY \Y X I>~ X IPY XY 7` IXY %PY P IX IJh Ihh Ih` Ihh IhP I1e[^_]ÐUVSu] $% p I6X x I9x I0x IX P $p I6X x I9x I~1e[^]Ð@@?ư>UWVS}]  IÈ@r Ih9Ep9t؃;  It؃;~b I x9t؃;~: I9 I؋GPR#  I5 I I I% I7Y  I9 Ih Ihs IY P $ I% I7Y  I9 I~q I I9\ I I5 I I I9 I I?= It IXu \u I I]h IEP  I IB$)P $ IR $ I I I95 IZ I I IY  Y  I9 IW I9 I> IB$) IP<$ IY  I9~1e[^_]@@U0WVS} }}}=܃} I9= I I I`%ȃP I IR @ I݀ȃ P I I}ݘȃ I= I~ I}9= I{ I I= I I I I I= I~ I= I ~ I I?f<  I=܃} I9= I- Ipt I}9= I~ԋ=+== I=܃} I9= In IH I I I I I I I=} I9= I5 I`  I I I}9= I~͋= I} I9= I; I I I pp I}9= I~ˋ=܃}= IG= I}9= IJ I IH I pp I}9= I~ I}9= I=܃} I9= I I I I4R I0 ȃ̃ ` Id I I= I~͡ Ip t I I= IO} I9= I7 I I9 I I I I R I ȃ$` I Ix I I I I I= I~huh I蚏 I I p IH I I I@ I @ I Ix I H I},lj Ix I H I I= I~ I}9= I I}9= I"=܃} I9= I< I I I4R I0 ȃ̃ ` Id I I= I~͡ Ip t I I I=`} I9= I I<+<@= I9 I` I I I I R I` I}$ I՘ I I I I I= I~ IH+< IŠ+ Ihuh I}}A  I I Immԃ= I5 I I I I I I( I I I Ih I I I I I I< I I IH I I I I I I I I( I< I I I I I I I I I I I I I I I0 I4 I I Ix I| I I I I I< I I IP I I I I I I I I@ I I I I I I I IH I9 I= I} I@EЋ5 IE I I `H I I= Iv IŘ I I$ I H IX IE I}X Ilj I%X I I= I~ I9 IUɡ I@ I I}9= I I}9= IJ؋=܃} I9= I I I`%ȃ` I IR @ I I݂ȃ}$5` Iݚȃ I= I~ I}9= I{1e[^_]ÐUVS]ϪC܃ I5 I95 I I` d I I IJ I9 I8 I I I I ` I9 I~ I I I  I I95 I\1e[^]Ð(/,' ***** BEGIN GDIIS ***** ')(/5X,' GDIIS MATRIX')(/5X,' GDIIS MATRIX (SCALED)')(/10X,'DEVIATION IN X ',F7.4,8X,'DETERMINANT ', G9.3)(10X,'GDIIS COEFFICIENTS')(10X,5F12.5)(10X,'THE DIIS MATRIX IS ILL CONDITIONED', /10X,' - PROBABLY, VECTORS ARE LINEARLY DEPENDENT - ', /10X,'THE DIIS STEP WILL BE REPEATED WITH A SMALLER SPACE')(10X,'NEWTON-RAPHSON STEP TAKEN')(/,' ***** END GDIIS ***** ',/) DIISDEBUG#B ;}:@U@WVS}u(] ]ċMM]]M M]]8fJjhh'JhP~ %qJtDjhh-Jh$~  8fJ=qJthvn  Vh Ih Ih`I]$SWEPEPhPIhu`PIqJ PIA qJۉyJM$ ى 5KE fJ(9 fJf5K]$5KE$fJ9$fJ$0fJ4fJ$fJH$fJyJ=$fJ(fJ9=(fJ;yJyJ(fJM ň I-0fJ0fJ(fJ9=(fJ~ŋ]$; $fJA (fJ9R(fJH(fJ$fJyJ(fJ] Ո I-0fJ0fJ(fJ9=(fJ~$fJ0fJ 4fJJ J$fJE9$fJ fJM9 fJyJE fJ9 fJ, fJ^J^J? fJ9 fJ~yJ]$ۉ5KPIE fJ9 fJE萡5KM$5Kۉ5K$fJM9 $fJEĐ5K]$5KyJyJ^J^J;(fJ9=(fJ>Uơ(fJUJ JM^J^J(fJ9=(fJ~$fJ]9$fJh fJE9 fJPIH fJ~o PIM䐋]$fJ~I= fJ=PI5 fJ$fJ ^J^J ^J^J $fJ=$fJ fJ= fJ=qJ fJ9= fJ[qJPIqJ fJ^J^J? fJ^J^J? fJ9= fJ~yJ^J^J=yJ fJ9= fJ0 fJ^J ^JŠqJ ŤqJ fJ9= fJ~ѡqJ9PIk=PI)qJ9=qJM PIMqJ]XI \I_(fJ]MËTT]MËTT(fJ(fJ9E}Ã=qJthvx y{ 1e[^_]ÐUWVSU,](]}$u uMM]]:t0uEEM9}5K] u 95KIM5K9 5K5KH]5K355K55K5KMTT T]5K95KG5K5K5K5Ku Ɖ ֋LLlj׋\\5Ku955K~5KM9 5KV55KN] 3M M5K9 5KR]] 5K5K5KuMщƋ\\u ։ NjLL5K]95K~u M]ST1e[^_]Ð(,* ő(,* EUWVSuMA?] ۉ\AKM M6K9 6Kh] \AK=6K<6K<;K\AK6KPAKƉ5KT5KM M=5K9}5KH] tAK;M 5K95K]tAK5KHAK5KtEt EtBÈ@r1HAKƉ5KT5K5KM6K];K5K9=5Ko5KM9 5K,6K6K5K+6K~v 6K] + LAK;5K9=5KQLAK] LAK5KLAK+6K5KTAK Ɖ ֋LL5K9=5K~6K;K5K+6K~r5KH] `AK;5K9=5KM\AK5KXAK`AK5KTAK5K Ƌ\ ։\5K9=5K~5KE@M 95K9=5K:5K96Kt\AK5KdAK5K<5K9=5K~Nj] ;5K9=5K\AK5KdAKƉ5KT5K5KM +HAK M5K9 5Ke5K]HAKM HAK]96Kt/5K96Kt"+5K6KhAK5K 5KM9 5K~5K9=5K> 6K] + hAK]5K95K;hAKM hAK5K96Kt 55K5K]95K~t[|[MEtɋ]t؋M 5KPAK55K6K]96K؋M 6K 6K=6K{6K6K5K+6K6KH] lAK5KHpAK M5K9 5K_lAK5KXAK֣5KD5KpAK5KTAK֋5KƋ5KT5K]95K~6K;K5K+6K6KM +LAK M5K9 5KLAK] LAK֣5KD5KLAK+6K5KTAK֋5KƋ5KT5KM9 5K~؋]C1e[^_]ÐULWVSE E})lj}uu}}uu} }JpAKExAK9xAK5xAKu|AK95|AKAK=`}AK9=AKu5xAKuЋ}=|AK}AKu9<}؋@AK9U5AKuԋ}@AK9[]AKM AKAKAKEAKu ƋEAK΋} uAK}9=AK~AKu95AKtAK}9=AK-5AKF5AK}4u܋@AK9}=xAK}u5|AKu=AK}ԋu@AK9[]AKM AKAKAKEAK} NjEAKϋu }AKu95AK~AK}9=AKr5AKuAK95AK)AK}DAKu95AK~AKAK}4+4@vAK=`}AK9=AKAKu9t~<+<@vAKhAK5AK EPhAK=AKEPMQURhAK5AKEP=AK=AK AKu95AKa=xAK}AK9=AK-5|AKủ}AK9xAKu }̉=AKAK5AKuAK95AK}=AK}ĐAK5`uAK95AK}=AK}AKu9<}@AK9Uȋ AKuȋ@AK9a}=AK}]AKAKAKEAKu}u ƋEAKދ} uAK9 AK~AK}9=AKqAKu95AK*}4u؋@AK9}=AK} AKu@AK9a}=AK}]AKAKAKEAKu}u ƋEAKދ} uAK9 AK~AK}9=AKoAKAK AKAK9 AK,AKuƋu AKAKAK9 AK~Ջ=AK  AK|AKuƋAKAKx|=AKAK|AKƋAKxAK| xAKu̍ ΡAKAKx|xAK֡AK AKx |=|AK  xAKAKAKËAKxAK|5xAK|AKAKËAKxAK| AKAK ȋAKxAK|AKСAK AKx |AK}9=AK@AKu95AK|AK}9=|AKxxAKu95xAKC1e[^_]Ð@U0WVSMUu 6u])É]u1uE]Du)Ɖu:}}ǍDǍ])É]AK MAK9 AK5AKuAK95AKAKAK9AKÃAKAKUAK9AKjAK9AKuAKAK5AKuAK95AKAKAK9AKÃAKu VEAKAKE]DPEAKuDPAK =AKtL=AKt'AK9AKuj AKAK=AKtAKAKI] SEAKAKEuDPEAK]DP-AKAK u VEAKAKE]DPEAKuDPAK =AKtAKAKQ؋] SEAKAKEuDPEAK]DPAKAKAK M AK AKMAKAKuAKƋAKTUAKAKUAKAKAKƋAK\ AK AKAKΡAKDAKAKAK AK։LM AK AKMAKAKAKƋAKTUAKAKUAKAKAKƋAK\ AK AKAKΡAKDAKAKAK AK։LAKu95AKAK]9AKAKu95AK>AK]9AK 1e[^_]Ð|a2U@?ʡE6@U WVS}}hVKh;N`AK9AK/AK`Ֆ$ŰVKBKAK9AK~hhKKhqm^}9(AKnAKH+vAK=AKk~VKVK`K`K`AK9AKAAK`VKŶ VK`KBK`KAK9AK~`KÈ@r `KnE% `K(}VK=qmu VK= `K=AKAK `K$`KAK=AK~AK`AK9AKA AKAK`@ն HKK `K `KAK9AK~AK=AK~AKAK `K5VK `KAK=AK~AK`AK9AK4AKAK@݀HKK$ `KݘHKKAK9AK~AK=AK~AKAKAK=AK`K`KAK=AK~AK=AK~`AK9AK/=VK})EAK``K@`K+`KBKAK95AKr}+E+E `K`KAKP‰`KBKAKxs ;,X`KX`KAK95AK~AK AK4InAK2HKK BK8`K8`KAK=AK~AK9AKAKAKX`K8`Kx`KAK=AK~AK=AK `K(`K0`K8`KAK=AK~`K}_`K_`K_1e[^_]FORCEIRC|a2U@?ʡE6@UWVS}}}}} }}}@9(Љ`K(@S`Kt`KH+ň}`K=`Kk~`K`KXaK\aK``K9`K@`K``KŶ `KXaK}XaK`K9`K~XaKÈ@r XaK"tE%`KjhhtheS jhhthMS à ǃ=`K`K=qmu `K=`KM=`K@`K`K`K`K`K=`K~`K``K9`KD `K`K`@`Kն } `K`K`K9`K~`K=`K~`K`K`K5`K`K`K=`K~`K``K9`K2`K`K@`K}$`K`K9`K~`K=`K~`K`K`K=`K`K`K`K=`K~`K=`K~``K9`K,=`K})E`K``K@`K+`K`K`K95`Kq}+E+E `K`K`KP‰`K`K`K0z} ,aKaK`K95`K~`K `K4I*t`KЋ}ɋ} `K`K`K=`K~`K9`K`K`KaK`K0aK`K=`K~`K=`K`K`K`K`K`K=`K~=`Kt6}8aKh㈵>iG=@Z@yjg?-C6??@+ٱ?ƧϠ?|=????4&k C@ꌠ9Y>)Fꌠ9Y>F%qB"9EחA_7F@#B ;FC9bҰ<-C6 ?MbP$@? [n<V瞯<ؗҜ gh؃KhqmEñKăK`|K9||SăKK@KKqmqmǀKǀKKK9|}ăK=ăK~gcjhhh= =g%h tăK ăKg+ăKg|K|~CKăKҋٽhh d٭dȃK٭h ȃK=ȃK}ȃK8K2 ( f=ĽKjjh]M dKlKElK} \K\KlK9lK~̋EdK}  \K dK=dK8hK}9=hK}?}hK9=hKr}dK9dK}=hK}EdKƋL\K `K=|Kt"EdKdK\K} \K}=dKG=lK9B}=dK}̋UlKElK} \K\KlK9 lK~ˋEdK}  \KdK9dK8hK}9=hKhjjh}WF=xK}hK/} W\K`K=|Kt"EhKhK\K} \K}?}dK9=dK/UhKdK\K dK}9=dK~ۋ=hKO}lK9=lK}=hK}}=hK}̐UlK}E@ta} } \K}dK9dK9M lKUdKdK\K dK9dK~lK}9=lKo hK=hK}?}hK9=hK} W\K`K=|Kt"EhKhK\K} \K}dK9dK-UhKdK\K dK9dK~ދ}=hKG=lK9}=hK}}=hK}܋UlK}E@td} } \K}dK9 dK<}=lK}̋UdKEdK\K dK9 dK~lK9lKohK}9=hK==xK}?}lK9=lKlKKhK9hK}=lK}؋}=lK}ԐUhK}E@td} } \K}dK9 dK<}=hK}̋UdKEdK\K dK9 dK~hK9hKo} W\K`K=|Kt"ElKlK\K} \K\KE@tC}dK9dK,UlKdK\K dK9dK~lK}9=lK}lK}?}=lKG=hK}9=hK}=lK}Ћ}=lK}̋UhK}E@ta} } \K}dK9dK9M hKdKEdK\K dK9dK~hK}9=hKo} W\K`K=|Kt"ElKlK\K} \K\KE@tJ}?}dK9=dK0UlKdK\K dK}9=dK~ lK=lK1e[^_]ULNTCDTRMV UWVS}?}])É]u Kjjh }W^?u'jjh"WH?uKjjh$] S?u;jjh&S?u%jjh(S>uKjjh }W>u#jjh$W>u KK];} K6}}]9}K}$?u K=KtjhKh*L];u1<jjh$}W>K]$;}H)ÉK}$?t Kjjh$] S=jjh }W=]$;}?}K9=KKE@t~K KIK9 K8]K]KEK} K9 K~Ճ=Kt KE֋] K}9=KWKK]]K9KKE@KKK KIK9 KG}=K}KEKK] ֋}$?=KK9 K~ƃ=Kt'KEKK֋] ؋}$?=KK]9K&}$?]KKE@t|K=KG}]K9|7M KKK}  K]9K}Ӄ=Kt KE֋}  K=K[]H}$KKKKKE@KKKKC]}K9|FM KKKK] ֋}$?)=K K]9K}ă=Kt)KEKK֋} ؋]$)K K=K(jjh }W9]$;}KKƋLK K=Kt"EKKK] KKHK~;M KKK} KK K=KϡKK KƉL K=KH]H}$KKKKƋLK KK=Kt"EKKK] KKHK~HM KK}$+KK] KK K=KáKK KƉL}$?)=K K=K+]$;}?}K9=KKƋLK K=Kt"EKKK] K}KCK9>}=K}UKK] KKK9 K~ϡKK KƉLK}9=K< KK]]K9KKƋLK KK=Kt"EKKK} K] =KG=K9K]K]K}$KEK] KKK9 K~áKK KƉL}$?=KK]9K1e[^_]ÐLNURTCDTRSM UHWVS]}(?}M$)M}0?}u,)jjhMQ5Kt}MKjjhSS5Kjjh} W<5KK =Ku)jjhMQ5uK1=Ku+jjh} W4uKjjhMQ4u?jjh}W4u&jjhW4uKjjhS]4u"jjhSG4u KlM9} KX}?} KDK}M(9}K "}}M09} K =KtjhKh6A }?M D@u}}?}K9=KYMK9K0UKKDK9K~K}9=K~1 =KgjjhMQ2=Kh}?}K9=KR M E@tB}K9K+UKKM  K9K~ߋ}KM KMUKE@=KtEKK֋}4֋KKK9KLM KM}=K}UKEKM΋M ,K9K~ K=KEK}9=K M MK9 K } E@tBMK9K+UKK}  K9K~ߋMK9K}=K}萋UKE@=KtEKK֋M4֋}?} KA K9O}=K}M KMUKEK}} ,KM9 K~K9KCK}9=K =K3M MK9 Ki }K9KM KMEK}  K KIMK9 KE}=K}UKEKM -KKK}9=K~ȃ=Kt"EKKKM4KEKK KƉLK9K/K}9=KUM MK9 K6}KM KMEK}  KM=KG=K9BM KMUKEK} -KKK9K~˃=Kt"EKKKM4KEKK KƉL K=K7K}9=K3jjhMQ-=K}?}K9=KM E@tB}K9K+UKKM  K9K~ߋKKK9K}=K}܋M KM؋UK}E@t`M MK9 KFUԋ}=K}UKEKMԋ} ,KM9 K~K9Ks=KtbEKK}4KMK9K-UKKK K9K~K}9=KiFMK6} E@tIM MK9 K/UKK}  KM9 K~܋}?} KA K9}=K}ЋM KM̐UK}E@tYMK9KBU}=K}UKEKM} ,K9K~KM9 Kw=KtgEKK}4KM MK9 K/UKKK K}9=K~ K=Kb=KMKm=KthEKK}4KM MK9 K0UKKK K}9=K~ۋ KIMK9 K}=K}ȋM KMEK}E@t]KMK9KB}=K}UKEKK ,K9K~KM9 Kq} E@tHM MK9 K.UKK}  KM9 K~ K=KY}?}K9=K=KtaEKKM4K}K9K,UKKK K9K~ދM=KG=K9M KMċ}=K}EKME@taK}?}K9=KCM KMUKEKK ,K}9=K~K9KpM E@tB}K9K+UKKM  K9K~K}9=Kj1e[^_]UNLDTRTI2NO TRANSPOSEUPPERLOWERUWVS}M1VU])jjhxMQ%KjjhzU R%K =Ku!jjh|MQ%uX=Ku#jjhxU R%u .M9}U}M9}?t?߉}jEPh~=KUEK}M ˉM}=Kt!KK4KKKKJUjj jhKDPMQURWM QhhKJU,hKDPhKWJKK9EAMK}=Kt!KK4KKKKU9 )Mjj jhKKDPURKƍDKPWM QhhU+KU,hKKDPhKW? K=K1e[^_]ÐUNLDTRTRINO TRANSPOSEUPPERLEFTRIGHTLOWERU(WVS];OMu)Ƌ]jjhMQ"Kjjh] S"K =Ku%jjhMQ"u ]d=Ku'jjhM QQ"u]6M9} ] M}]9} M];t ىMjEPhr];u1 =KtFME]}~&ME@t9E}؋]EMME] ]jhEPEPMMQ jjhhh]SMQhhb‰K8~9*jj]SMQ]PMQ] SMQ=Kk]EUK}9M~K9EKU]+K@K9~K KIMjj jj]SKDPSMPhhK]]SM QhhheKK]j,hhh +} EL[}~g L[U;ʋ=L[}ЋgT[gX[@Ћ}؋ϋ\ŠqmŤqmL[L[9E}=gtõܖl[p[t[=Kt Kt[} EL[}KK4[8[=t#L[9t[uKK4[8[L[4[$|sUEtEt,Etܖԉ؉'L[K s4[$|sԉL[ԉ s ԉ ԉ |scl[l[L[L[9EhhhURhE؃P0=lct} Whh n܉ U%K\[5l[c=K~Ehڛjh\[hjhl[hjhch(?([=}KÈ@rn=K~[hfjWhqKKÈ@rK5]jEPh5 ([=lc܉[È@rr=K~_hӽjh܉hKKÈ@rK5]jEPh ([=cKEtKÈ@l[È@r l[ȖEt=\[EtȖEt~\[ȖÈ@ra=K~Nh蹼KKÈ@rK5]jEPh ([=([U EL[}~g L[}$;ϋL[҉UЋgT[MhR>U EL[}~3j=L[;Ph L[L[9E}能KKccKKKK|[[=$[  ЖEtql[È@r l[ȖEtD\[EtȖEt&\[ȖÈ@=tcÈ@rcEt,KKÈ@rK5K=tkcEtJ5Et4K%Kt KK؃=uCcEt-K%Kt KKc%UEtEt*Et KKKKEUK%UKtKd[È@rd[K=$[ Жl[EtȖEtul[Ȗt]\[EtȖEt:\[Ȗt!KtK=K~#hf}jhKhKKt)hzGjhKhNɹ/K9䉃D[%K5X] ]EPe }E Em܃$Ym 艃9 ccM5cF c9}5cK%[%K쉃KډUhdKh:hKEPh ,E؃Ph}Whh h쉃(ZcHh$jh h+jhh蕸h  pmKcZ%K쉃KډUhdKh:hKEPh ,]؃Sh}Whh h쉃 (hhhWhS_1c P] È@rh<ϷK9䉃h谷KY%K쉃KډUhdKh:hKEPh ,E؃Ph}Whh h쉃<(jha1e[^_](//10X,'CURRENT VALUE OF GRADIENT NORM =' ,F12.6)(/10X,'CURRENT VALUE OF GEOMETRY',/)(//10X,'TOTAL TIME USED SO FAR:', F13.2,' SECONDS')( 10X,' FUNCTION:',F17.6)(//10X,'NO RESTART FILE EXISTS!')FOR009UNKNOWNUNFORMATTEDFOR010ư>UXWVS},M(MMMMMMMM MEE EEEEEEEuVEE ]SEE EEEEEEEV:EE Sj4 G$HdhgEPPFa, $u.AU WVSu]PUT}}MH}؋}H(jhh).h˘ jhh0.h覘ǃ=xjhh8.h}ǃMX9jhh>.hUǃML9KM pm}MjhhC.h<t3K}(KM0A?qmjhhG.h蟗toK}(KKKKK@KK?M03333A33?}\jhhK.hhtM`jhhR.hԖht }`MdjhhX.h蠖ht }dKjhh_.hktt.hhth7}E EmKm =K~ K=K} KM djhhf.hhtThhhh踠}E Em$Zm}  =htu=tu KM$?Bjhho.hmht-hhhh9}$}E Emm jhhx.hht-hhhhM(}E Emm jhh.hϔht.hhhh蛟}E EmKm }4GMbP?jhh.hohthhhh; M,A?jhh.h$hthhhh}, jhh.hhthhhh貞M0 }8G?jhh.h蘓t G?jhh.hnhthhhh:M8 jhh.h0uB}8/t0hV}jdh.h脸{GGz?jhh/hђht*hhhh蝝}E Emm jhh/h腒hthhhhQK jhh#/hFhthhhhK jhh*/hhthhhhӜK M@hKlKQ}DQW`D@MH9~=`~hj 螝=t~}(?u4h~訿j(h1/hh=jhy=t9>u4hfj/hZ/hhHjh7>vIh-jh/hhjVhh$譿jhKEt tQhľjh/hh覿jhKhh萿$@jh|=xdK@hDh:hlhhh ,EPhM Qhh h|@K/ |}E EmpmhK%|/ phKh}(=h~alKhΟjWhq=Kh还jhKhƴAlKh萘jhKh藴MHh9huh ض ܶh9h~FMHh9h.h ض ܶh9h~hhh} WhEP軋1e[^_] ts search, correct hessian, trying pure NR step min search, correct hessian, trying pure NR stepNUMERICAL PROBLEMS IN BRACKETING LAMDA going for fixed step size....TOO MANY ITERATIONS IN LAMDA BISECTformd, delta step going for fixed level shifted NR step...UWVSu]$E(} MMȊ܊2K6KĊ$(M9S=KtSMQh4VMQ;t1@49Kt==K~4hjhKhjh4ha4K$ $$MT=Khxjh$hjhhnh*GM 9?j$R)H;Ph 9~聗=$u ((MTEt b* b̊t ̊:È@rԊt ԊԊ :Ԋ<@M  䊃芃M9tY t: Et,M,9t$=Kh>/j0h:L؋M9uf EtDM,9t<=KkhRj1h:hhøvM9t]$M B䊃 䊃=K~#hf谒jh䊃h跮2"&슃 Et$%슃 È@r 슃%슃슃    M9W9$t;M$$9~%%  E%-% ԊEt%Et̊È@r.̊Et%̊=\=Ohzj&h;hhjhhh$jhhh̵jhhh趵 jhhh蝵jhhh臵 7h}jh7;hh_ ,0     M9s9$tWM$$$  9~%% % ,%È@r<E@=h̲j#hV;hh讳jhhh蘳$jhhhjhhhi jhhhPjhhh: jh&,0  t  v=K~#hٌjhh[M9.  ; ;9~ӋM9v D@uPMEtJEt(Jt M$<9$u䊃M$<=K~Whʢijhz;hhKjhhh5$jhhhϰM195I@)UE H;;;95~9MQh;h;9K  D@uZ䊃D@u,=K~#hޢ荊jhKh蔦 E@tL䊃E@t,=K~#h)jhKh0諌MRKE D@u䊃E@؃=ĊM5KKM9(; K;9~ًMQh;h;>8K =K~ h0jhKh7貋KK䊃芃KK1 "&슃 Et%슃M9t%t%슃 È@r 슃%슃슃    M9[9$t?M$$9~M9tD$M%%  E%-% ԊEt%Et̊È@r.̊Et%̊= =h蹪j&h;hh蛫jhhh腫$jhhhljhhhV jhhh=jhhh' תh.j)h;hh貪%ZZ䊃Ċ  ,0     M9y9$t]M$$$  9~M9tb$M  %% % ,%È@r<E@=hBЧj#hV;hh貨jhhh蜨$jhhh胨jhhhm jhhhTjhhh> jh*,0  t  !䊃Ċe[^_](I3,12(8F9.4,/3X))(A)(A,I4)ERROR IN IGTHES=0,IJ,NVAR NOT ENOUGH TIME TO COMPLETE HESSIAN STOPPING IN HESSIAN AT COORDINATE:UWVSu} ?$h8貃]E9wE}?}9=I]𐡐@)‹}סV Zx]  |] ]9~}9=~ڋg9g9=u- I)Ѝf jx]  |] =u- I)Ѝn rx]  |] =u- I)Ѝv zx]  |] ==x }9tShLjhPhhjhhhڤ$jWhhŤx] ;h`~肁txKLhTh:hhh ,h KhKhDhh hԋxLKK,} ?t?uhtE~؀] ;uh+~辀=K~ph~jhh}?}9=3jضPhۙ }9=~B1"|ċ]]}9w~hhKhhhFP?q=K~qh5}jhh<]E94j=KPh E9~f%~֋] ;,%~hh KhhhFPyp=K~zhĤo|=߉}jEPhl]96j=KPhU0 U9~~~֋]E}U~ I)Ћ}K$Kx] 9E}`؋]E}~EU I)Ћ}K$ض5~x] 9E}%|P] %P] | ^È@hؤzj$hPhіL}hzj#hPh豖 jhh蝖}t%hK̋hTh:hKhh ,FPhhhh h̋4jh؛]9}?g]ڋg@Ћ} ։ ŠqmL Ťqm=gtn7%ċP] P] ]]9=O}}~f][)Ѝ4 I)‹}݂x] ܁x] 5^ݒx] ݙx] 9E}]9k1e[^_]ÐUWVSMuU 9 1e9u O>苃BÈ@r܋>G=苃 䋃9 䋃苃t܋È@r+䋃苃܋t܋܋>=苃䋃9 䋃~BÈ@r܋ 䋃9 䋃^䋃t܋È@r&䋃܋t܋܋䋃9 䋃~؉؍e[^_]ERROR!! MODE IS LARGER THAN NVARoverlapsUWVS}]=K9}Mh0薛j h1[hhxjhKhhb$jhNK=KhDrvjhKhyWhP;h<,%È@r7 95{WhP;R)P;P$싃È@r싃 È@r95~=KLP795XLÈ@r+LÈ@r L95~hX菙jhR[hhqjhhh[$jhLhhB==K~4hl\tjhhcjhhRvKMM È@r9=KhsjhKhjv=K~ChsjhKhjMQh谏jM Qh蠏(v795I@)<: H;L; H;L;95~͡M1e[^_]Ð:0yE>U WVSMu }Ǹ}VUUU9)l `U9i@<` ֋\ttL\ ttL\tu`E9~=l}9=j萡Ș+LiLi PiŬ Ű=~E9~؋=}9=,lp}9=~tttttulE9mȘ+IȘ+ ttt=~}9=~t5t=~lE9r4[Ș+Li 0t$t Liͤi=~}9=~@4i8i=~=~lE9=O}DE䣨ŬiTiŴiTiŤi} i-liliiE Ŵi-iiŤitiŴitiŬi} i-iiiiiiE9lipi\i`iiidihiii|iiTi ti iÈ@r \_EXTiÈ@r Ti\_EtiÈ@r ti\_EiÈ@r i\_EtJh@mjhTihGjhtih6jhih%(o 5iiiÈ@r i\_E5tititiÈ@r ti\_EtJiÈ@r i\_E5TiTiTi tili \iTTiXiiiti5TTii5Ttili5Tli\i5T\iTi ii diTTiXiiii5TTii5Tii5Tidi5Tdii ti|i iTiiiiti5Tii5Tti|i5T|ii5TihhhhthhhTi,=htjhTXhhihThthhhTi=l}h9=hhHE<@=hEl9lilH@Ldl9hu Ld=d}P9=PLE<@}iiDH5DP@E萋EH@@E@TX T]HEX@ȍ݂@E@tN[@܊@I 4iH ŤiX ŤiiiX=XxT=TKH=HD=DL\  P dI)Ѝ<Íl liݚdE9Pu$ݬ ͬ ܂dݚdP}9=P%L=LlE9lh}9=hRءE9|=}9=LM@)݂dݒd9 u ݚdE9~}9=~ءE9\_=}9=u)Ѝ<}ࡠ@)dEtEt5t(@)dhMэR)Ѝ<ƋdhdhE9P}9=ءE9 E}9=E5ii}9=`@) I)Ѝ<=ًE dii}9=~@)֋=i i<ռ E96}9=E9E}9=E5ii}9=W@) I)Ѝ<d ͼiiE9~=<)E=i i<ЉLE9<}9=1e[^_] HESSIAN MATRIX HESSIAN EIGENVALUES AND -VECTORSUWVS} MM=Kthxjh5ohhZ hSjh7ohh5(iii9}ih$Gb5iii9"jhih7~ i95i~d7i95ih8ajhih}iii9=ji@)ix] Rh} i9i~di95iziii9hLjh5ohh虆h`߅j.hTohh(qiii9}iht`5iii9"jhih| i95i~-ch`5iii9.j iEPho| i95i~b7i95ih`jhih%|iii9=ji@)iH;Rh{ i9i~Lbi95iziii91e[^_]ÐUWVSu uuu=iuai=K~Nu>uhV/_au>uhj_au>uh~^au>qu6ui95i-iu ƉLiu95i~ԋu6ui95imu>i9=iE iI)Ѝix]  ;ui9=i~iu95i~u>u>i9=i>iض$;u$ض$;ui9=i~KiuVh;EP i5ii>i 9=i5iNui95ii[)E iu ;; ; i ;iI)Ѝi5i܀x] ݐx] Mx] iu95i~i9=i:u>i9=ia iu; i ;iI)Ѝi5i܀x] ݘx] i9=i~u>u>i9=i(iض$;ui9=i~ًuVh;EP iVEPh; i>i9=i5iNui95ii[)E iu 5iu 5iiI)Ѝ݀x] iݐx] Mx] iu95i~i9=iSu>i9=iZiu5iu5ii R)ȍ݀x] iݘx] i9=i~1e[^_]ÐUWVS} Mu];E@U:u ];iiU:}]+@iU:}]+@iUUi9ii ƋiًUi]iiU9i~]]E}$U)‰Уit?Ei9i"i i]9i~ߋU:~ii@i]]i9Mi LD\LD\LD\iU9i~1e[^_]$@UWVSu ] ]})Nj]]MEEgfff9*AA ?AA$j(j$@EEi9iyiE9itAYEiiIQE@AtAt$jIYyAYʐAtAEtA5$jYAYːiE9i5؋gfffU])Ӊ]9EEj9jUjj4 jjHEhTRh j]SjBjE9Mi9U|tUij Nj\ jjDhTRhEjDPh jhjii9E}j]9j EJjgUj9jN]+jjBjEEi9U|Fu5jiӋE ߉ ЋLLDii9]}ŋEEji9]|ei]ËL j jhEj\ShEi\Sh jEP[ii9]}j]j9jt0h]؍DPh]jDP]SjE9j1e[^_]𿐐U WVSE Eu)Ƌ}}U}HDj"E0j90j UU萋=0jG=HjU+0j@EhE0j0jP}W0jHE4j 0jU]0j=4j} E@`U90jt!4>U9hk~ȣPkHPk\khk+Pkj=jt =ju$$j  $нj j\khkՖ Ŗ5% j]Ֆ Ŗ ]EtEe(,j j}hk Ŗj\k Ŗ -ϋu q.=0k}̡,kj958ku؋ 4kjHjdk j}9@dkju}ju95j~j}9=j~j pkju95j jj}9=jD`@`(kjj))‰h*l*j=j~j (kj))‰ՐՔj=j~5(kuj95j,jH+pkPNj}9=j~Ջ5`uj95jI jAjj+PN+TN j}9~5`uj95jI jAjj+- + - j}9~5(kuj95j2jq.-(,01j}9=j~h<.jhhCJjhh2Jj!hh!J(j!h"h J0h-y05`uj95jj@jjhά-jj`HE PhIjhjh~Ij=jPNPh_I(j5j-Ph=IjPN-]jEPhI/j}9=j$h,jhDhHjhhHj?hYhH(j?hhHj=hهhHj,hhH$j-hDhsH.hL,.h =,.Pk5`uj95j =j}j9=jPkj9jah+jj`HE PhGjhjhGjj`HE PhG(jhjh|Gj5PkH+Ph]Gj=PkpkPh>G$j5Pkq.PhGj=Pk-PhFj5Pk(,PhF$j=Pk01PhFPkPN01]jEPhF-I=j~9`uh2OO$hFB*,hZ3*,ju95j*j}9=jxj|jjjjjjjjj5`uj95j;j@j- -j}9~ŋ5(kuj95jujxjH+xjjpkjjq.jj-jj(,jj}9=j~xjjjjjjjjjj hn_(*hP(*hA(*h2(jhh9D*h( jhhD*hҭ'jhjhCq*h' _*h'P*h'jhxjhC0*h"'jhjhC$ *h6k'jhjhrC)hJK'jhjhRC )h^('jhjh/C)hr'jhjhC )h&jhhBg)h&jhjhB D)h&5)h®&jh hB)1t[^_]ÐUWVSu ] E$}MMU JNUM12qrspM(9%U ‰ NjLL9~1e[^_](29X,A2,25X,A6)(23X,A2,25X,A6)(/,20X,A2,22X,A6)DEBUGPOLAR=XYZXXYYZZXYXZYZ1X(1/2)XXXXXYYXZZYYYYXXYZZZZZZXXZYYBXBYBZ(1/6)XXXXXYYYYZZZZXXYYXXZZYYZZ'IL@V-7@UUUUUU?UUUUUU?@UUUUUU??@@UUUUUU?UUUUUU?lV}I@UUUUUU??}):333333?Kк??Y8@?U,WVSu#0# @#m#U@#lV#}I@L!!!jhhhǃ=!T!X!MbP?l jhhĬhUt5jhhĬh8EhEPh%T!h޴#jhT!hخ?&5T!$hQ#@} ]jEPhخK? %"=!t)h #j"Phخ?%!!ž  !=!~  `E!}~N "!RT! Šqm` Ŗ #  !!9E}H  "T! X!ž  hܮhhخhT"hخhqmh >" t x T!ž hܮhhخhD"hخhqm4h "Ť Ũ \ ` T!ž hܮhhخh\"hخhqm'h 腽"P T!ž  hܮhhخhL"hخhqmh =T" T""!D"% D",! \"\"-L"L"=!hn #h._ jhT"hخf<jh\"hخU< jhD"hخA<jhL"hخ0<j=" Phخ<$j=" Phخ;j=" Phخ;j=" Phخ;$)"\"%L" XT"%D" `!" $5#Ռ "A " d$hT"D"p\"L" X! $ $5#@} \" x! $ $ $5#մ!! $ $ $ $5# " դ ` ռ <$5#T! $դ ` $ռ X" $5#T# ռ $ $դ " $ $5#" $ռ x $դ " $ $ $5#$#""H"Љ"9"~LУt$ $դ ` $ռ X# $5#T#"9"t` ż $ $Ť D L!ܮ#D $ $5#"L!"="&"Hx$E"}*!! `!9 !P"!RT! Šqm` Ŗ!!!9 !~H !!!!ž  !=!~֡"T! X!ž  "T! X!ž  hܮhhخhL$hخhqmh W" ,$ 0$"T!ž hܮhhخh4$hخhqm4h " $ $T!ž hܮhhخh$$hخhqm;h 虶"  $ $"T! X!ž   hܮhhخhD$hخhqm h +" T$ X$L$ !L$4$ %!4$$$% %!$$D$% !D$=!thhB:hV+jhL$hخ25jh4$hخ!5 jhD$hخ 5jh$$hخ4w"T!ž "ž hܮhhخh$hخhqm "T!ž hܮhhخh$hخhqmT "T!ž 0hܮhhخh|$hخhqm "T!ž hܮhhخh$hخhqm  !$$ %!$$-|$|$-$$0=!tYhjjh$hخ3jh$hخ{3jh$hخj3(jh|$hخV3 $%$%$|$L$%4$%D$$$! $ $5##"H""d$\"$$%L$4$%D$ x "!$,!! $ $ $5#L !Ŵ!!D$%4$ x"!$,!! $ $ $5#T !Ŵ!!L$$$4$D$!,!!,!! $ $ $ $5#t!! ",$%T$$% $ xt %\ d $ $ $5#$#!""9E"="h~t   " # "\!d!l!# #$#hrhcjhˬhخj0jh hخY0$jh\!hخE0hjhͬhخ%0jh hخ0(jhd!hخ0{hεjhϬhخ/jh hخ/(jhl!hخ/6hjh"hخ/jh#hخ/(jh "hخv/jh$#hخe/h>d"t""" "#\#l###" ##h  IhjhѬhخ.jhd"hخ.jh\#hخ.(jhԬhخx.jht"hخg.jhl#hخV.$jh׬hخB.jh"hخ1.jh#hخ .$jhڬhخ .jhl"hخ-jhd#hخ-$jhݬhخ-jh|"hخ-jht#hخ-$jhhخ-jh"hخ-jh|#hخ~-$h2Tjh"hخ[-jh#hخJ-jh hخ9-(jh"hخ%-jh#hخ-jh#hخ-${hFl!!!#!!!#!!!## # # 5"$ȭ !"""$""#\$"" #l$$ \!\$ d!l$ l!5#| |!hZjhhخ+jhhخ+ hnphajhhخh+jh!hخW+ jh"hخC+! x]j]Shخ$+" x]juVhخ+$}hjhhخ*jh!hخ*jh"hخ*! x](jShخ*" x]jVhخ*h^jhhخe*(jh!hخQ*jh"hخ@*! x]jShخ$*" x]$jVhخ*h jhhخ)jh!hخ)(jh"hخ)! x]jShخ)" x]jVhخ)$hҶ^ jhhخe)jh!hخT)jh"hخC)! x](jShخ$)" x]jVhخ)h jhhخ((jh!hخ(jh#hخ(! x]jShخ(# x]$jVhخ(ha jhhخh(jh!hخW((jh"hخC(! x]jShخ'(" x]jVhخ ($h jh hخ'jh!hخ'jh"hخ'! x](jShخ'" x]jVhخ'h"d jh hخk'(jh!hخW'jh #hخF'! x]jShخ*' # x]$jVhخ ' h6 w hJ jhhخ& jh#hخ&jh$hخ&# x]jShخ&$ x]$jVhخ|& h^U jhhخ\&jh#hخK&(jh\$hخ7&# x]jShخ&\$ x]jVhخ%$w hr jhhخ%jh#hخ%jhl$hخ%# x](jShخ%l$ x]jVhخ% hX  hI  jh$hخM%jh| hخ<%$ x]jShخ %| x]$jVhخ%jh !hخ$jh|!hخ$ ! x]$j}}Whخ$|! x]j}܉}Whخ$ hq ""$"#,"4"<"##Э#ح#,#4#<##D#L#T#####h· jhhخ#jhhخ#. hַ h} jh!hخ#jh"hخp#jh,#hخ_#" ]$jShخ@#,# ]jVhخ$# hjh&hخ#(jh"hخ"jh4#hخ"" ]jShخ"4# ]$jVhخ" h}jh+hخ"jh$"hخs"(jh<#hخ_"$" ]jShخC"<# ]jVhخ'"$h&jh0hخ"jh,"hخ!jhD#hخ!," ](jShخ!D# ]jVhخ!"h:jh5hخ!(jh4"hخs!jhL#hخb!4" ]jShخF!L# ]$jVhخ'!hNjh:hخ!jh<"hخ (jhT#hخ <" ]jShخ T# ]jVhخ $"hbhvqjhhخx jhhخg  h=jh#hخD jh#hخ3 # ]jShخ # ](jVhخjh#hخjh#hخ# ]$j}Whخ# ]j}Whخ1e[^_](/,A)(//10X,'TOTAL TIME USED SO FAR:', F13.2,' SECONDS')(' GRADIENT CRITERION IN FLEPO =',F12.5)(' GRADIENTS OF OLD GEOMETRY, GNORM=',F13.6)(6F12.6)(' GRADIENTS OF NEW GEOMETRY, GNORM=',F13.6)(///20X,'CALCULATION ABANDONED AT THIS POINT!')(//10X,' SMALL CHANGES IN INTERNAL COORDINATES ARE ',/10X,' CAUSING A LARGE CHANGE IN THE DISTANCE BETWEEN',/ 10X,' CHEMICALLY-BOUND ATOMS. THE GEOMETRY OPTIMIZATION',/ 10X,' PROCEDURE WOULD LIKELY PRODUCE INCORRECT RESULTS')(/)(' ONLY ONE VARIABLE, THEREFORE ENERGY A MINIMUM')(/,20X, 'NO POINT LOWER IN ENERGY ', 'THAN THE STARTING POINT ',/,20X,'COULD BE FOUND ', 'IN THE LINE MINIMIZATION')(//,' HEAT OF FORMATION IS ESSENTIALLY STATIONARY')RESTARNOTHIEGEO-OKNOLOGNODIISSADDLEDFPPRECFORCEGNORM= LET GNORM HAS BEEN SET TOO LOW, RESET TO 0.01FLEPO1SCFGRAD{Gz?h㈵>-C6?MbP?Mb`?333333?ư>.A@$@|=-C6*?{Gz?4@-q=??D@Q?Hz>?@j@cA|.AQ@U@WVS} uqmqm 9 (lp?0,%0%Q?;;;?$%{G(%z?%3333 %33?|${G$z?jhhhEE jhhhEE <jhhhEE <jhhh[EE djhhh,EE <jhhhEȉ  ]]?jhhhEE \Ԗؖ?jhhhsEtԖؖ?jhh h?tԖؖ?jhhhtt?]#B ];jhhhEhEPhԖjhhh,u\Ԗ\tIhڿj+hhaԖ{Gؖz?dtl ]䖦t ]| ]̖Ԗؖ|tt P] T]  ttxtßDP] %DKP] jhhKhEE lt$4&$k C$4&$k C@‰ ;5tt ء(=G$$h$h$MQh]ht^Sh% %}E Em;m ;-%%K%%K $ ;0h jh%h?jhhQh!Etg pmjhhVhEMȃ;h;hhMQhS%h  Ȗ얦.A0;$$ܖqm$$?$$?$$%$$%%$=?~#Whh   t  t|t Ԗ0hjhԖh??u/R{GRz?$$?%%hhhEPhNQ/hhthhWQ,?Whh  =$tO$lÈ@r7$9; =\u!=thh<hhthh<hhWP ԖEt?uTh =thhhEPhhhMQhuV 藚<P] %<DP] Whhͤ  È@rb\$ltGE;}~2;ŴtŸt?;;9E}$$L=Lt?=$t6$lÈ@r$9;=\E;};ض ܶUM]EtEE|0E{GEz?|0Et]E|0]tEU|00;EضPh$} ;,T;mġ;9E/hhthhthh\=<Whtht貢5   =$~0hljh hs0.h*BE;}~2j ;MضQh# ;;9E}Whthtӡ0Bh>jhhI0VhRE; }~3j ;MtQh} ;;9E}0jhf90~hz hjh[$;E;}~+;^ ^;;9E}PE;}ɋ ; P;ض$ŴtƋ ;$T t E;ضULUÈ@rLLtEt-մtULUÈ@rLLP 5^tVLEt#t>,%5L^)ɡP^{G ^z?LÈ@rL5LUUÈ@rP^È@r^ ^;;9E$=$?tEEtd=ltt? 0 hEjEPhM jhth< ?1=ltt? 0 hjEPh jhth SMttQhNQhh\WHhhhhtWH(WhhO  È@d[E;}~<;$]ń0ض$<,%;;9E}hWh4%h^h OWh4%h 衜t Wh4%h0舜; =\E;};ń05t5tT;9;J;;;ń0 t^ T^;9;~;;9Ect5t;9; ;M̈́05t5T;9E|a;;; t,^ń0 Tt ń0 t^;;9E};9;Jء$$$(hWhh^hRMWhRhR肚$ $ tXE;}~,; ŜR5$ŜR;;9E} $$WhhRt0E; }~%;ŜRŜR;;9E}t0$ $=$Et$EtlEtfء$($$=ltt-0h3jh$h:L؃=ltn 0 hjh$hjEPhU=lt"0hjh hjh$h =lthXI*)ʉAM ;;}h ;;ڃ9};h;;;9#jh;h ;9;~3h.;;;9+j;EPhx ;9;~hB@;;;91j ;MضQh! ;9;~hV;;;9.j;ERPh ;9;~7;;9Ew$$ $5$$hh<hhWAhh]h^SWA(=$u$$?$ t0U$]È@r$$=ltt-0nhjjh$hG=$ts$t`=t0h~s pmhhhhRhS6h  $$ %%EP tt$5$Ut]Ettt=Ȗt``hthh`MQWhRh$^SI ?uyhg pmjhhVhEE ;h;hhhRhSh h=얦 8 È@r~ 5È@r^얦E;}~+;ضܶ;;9E}얦= <t2=EMhhhh<EPhhhEPhNQ=<ME;}~F;ƋL$i (iض ܶTG XG;;9E}h0Wh^EPh;hh\GNQh,iD[$;EWh\Gh\G']Whh]È@rjE;}~G;$i (iƉLTG XGض ܶ;;9E}Ȗ ȖWhhz  È@r $=`+$=t0h MttQ %% $$hhhh<W3<h^Shh]W<(=$uR0h- pmhhhhRhS`h =ltt0h?$$WFPP$ $U,UÈ@r,, E@t,5,tE UT]È@rTT%tÈ@r;=; ~*h`;tt=lthjh$hjh$h, ]jEPh(jh$h$]jEPhT]jEPh$jh h ,䖦Et=0h iT̖Et=tY0"h;Ԗ t Ep=t06h2^E;};ض ܶUMEEtԖEt#]EԖÈ@?ܖ=ܖ'MQ$$$$=t-0JhFjhԖhM%$UEt%Et&E%È@r ܖܖ9|0^hZtjh|h{jh%hj pmhhhhRhFPh p;;9EV=t0rhnv pmhhhhRhFPh K%%Kqmqm1QtM!UÈ@rtt$$$$Mb`?t $%$t$%(%$$`D%<4< È@r$$4t$P] %4P] È@rP] T]  4t48tt%P] X] È@rv%%Kt P] T]  ttxt$Ė;$h$h$MQh]htFPht(=Ė=hiP] T] EUP] t]jEPhB $EU  t]jMQhjEPhmĖ=hjh$h48EU$4t]jEPhrP] T] EU P] t]jEPh2 $E؉U܃  t]jMQhjEPh]=dhjh$h48EU$4t]jEPhrP] T] EU P] t]jEPh2 $E؉U܃  t]jMQhjEPh]; $P] E 0 h|%%Kt$;$h$h$MQh]htuVhth 1e[^_]Ð(//4X,'FIRST DERIVATIVES WILL BE USED IN THE' ,' CALCULATION OF SECOND DERIVATIVES')(/10X,'ESTIMATED TIME TO COMPLETE CALCULATION =' ,F9.2,' SECONDS')(/10X,'STARTING AGAIN AT LINE',18X,I4)(/10X,'TIME USED UP TO RESTART =',F22.2)(' STEP:',I4,' ',9X, ' INTEGRAL =',F10.2,' TIME LEFT:',F10.2)(A,I3,A,F12.5)(A,F12.5)(A)(I7,6F12.6)(' STEP:',I4,' RESTART FILE WRITTEN, INTEGRAL =',F10.2,' TIME LEFT:',F10.2)(' STEP:',I4,' RESTART FILE WRITTEN, ','INTEGRAL =',F10.2,' TIME LEFT:',F10.2)(' STEP:',I4,' TIME =',F9.2,' SECS, INTEGRAL =',F10.2,' TIME LEFT:',F10.2)(' STEP:',I4,' TIME =',F9.2,' SECS, ','INTEGRAL =',F10.2,' TIME LEFT:',F10.2)(//10X,'- - - - - - - TIME UP - - - - - - -',//)(/10X,' POINT REACHED =',I4)(/10X,' RESTART USING KEY-WORD "RESTART"')(10X,'ESTIMATED TIME FOR THE NEXT STEP =',F8.2, ' SECONDS')(//10X,'FORCE MATRIX WRITTEN TO DISK')IRC=NOLOGPRECRESTART GROUPNLLSQFMATLARGE STEP: DELTA : GNORM +1.0*DELTA GNORM -1.0*DELTA GNORM +0.5*DELTA GNORM -0.5*DELTA CONTRIBUTIONS TO F-MATRIX ELEMENT +1.0*DELTA +0.5*DELTA -0.5*DELTA -1.0*DELTA 2'ND ORDER 4TH ORDER AT LEAST ONE ATOM HAS A ZERO MASS. A RESTART FILE HAS BEEN WRITTEN AND THE JOB STOPPEDISOT?$@{Gzt??? @UUUUUU?$I$I???.A.#B ;U$WVS]UU}gc` gEĦ9ĦF Ħ< gct$< gkt`` g gĦU9Ħ~` g@gEĦ9ĦuĦHE@UU Ħ ggU ggEE ggĦU9Ħ~g@gEUߦUĦ9Ħ%ĦDĦU9Ħ~jhhhEEƒ jhhhEEƒߦjhhhEEƒԦjhhhREEƒxߦjhhh#EEƒӦjhhhEt xߦjhhhEEƒtȦ1jhhhEt =tȦ5|ߦ= thlP] T] ӦӦԦ=xߦlߦĦhԦhpߦhh EPhghLWRhlߦE Phdߦ~ lߦAlߦUEtߦ lߦpߦ(rĦHtߦdߦhߦtP] #U"P] lߦ=lߦg+lߦ@dߦP $-lߦhL!h`jhĦhht_hPjhӦhW(pߦĦӦhԦhpߦhh URhghL}WhӦE PhdߦE}(hoU E g\ߦ=Ԧt \ߦt#hjh\ߦh =xߦtSlߦ9g|#h PjhlߦhWh -jhdߦh4tߦ ԦVUUU-gѡg) `gUĦ9Ħ,ĦĢȢĦU9Ħ~ԃ=Ӧt>ӦgElߦĦ9Ħ1=ӦtdĦHEܾVUUUыE)MIE9u=ĦUыE) ĦU RhӦhĦGPf=Ӧ~^h4jhĦhjhdߦhjhP] h(I ӦĦ ԦJ oĦ|ȦȦ?=ԦTXY@ĦL|ȦLhhThhĢhhLĦL%|ȦL |ȦhghThT}xm|ȦEE?"Et*|Ȧ$È@r |Ȧ؃=tȦtYhHojhhvjhĦhejhhT(jh|Ȧh@ TXY@ĦL|ȦLhhThhĢhhLļ=tȦtLh\jhhhghThTw]jEPh(Ħ|Ȧ,LLY@hhhhӦhhLĦL|ȦL=tȦhpjhhhghhv]jEPh(Ie=tȦtYhjhhjhĦhjhh~(jh|Ȧhj Ħ2 |ȦLLȦȦY@hhȦhhĢhhL=tȦtLhjh$hhghȦhȦu]jEPh(4hĦh;ٱ5`Ӧ95Ӧ/Ӧ gՖ$ŬĦŬĦӦ95Ӧ~hĦ@UTRhLhĦh;gߦĦL%|ȦLY@hhhhӦhhL踹,=tȦtLhjh6hhghhyt]jEPh(hĦh;詰5`Ӧ95Ӧ/Ӧ gՖ$ŬĦŬĦӦ95Ӧ~hhߦhLhĦh;fߦ2|ȦɋĦLLRUB%ߦ5|ȦZB%ߦ5|ȦZB%ߦ5|ȦZ ԦCԦĦI ԦĦ=ԦΉtߦ9:|ȦĦĦ|Ȧ$|L$ 5|Ȧ Bвg|Ȧ ȦEM|Ȧ$|L$ E JĢtߦвgtߦ95tߦF Ħ5gĦĦ9|ȦĦĦJĦĦԦĦ|Ȧ$|:L$ 5|Ȧ Bвg |ȦȦM]|Ȧ$|L$ E JĢвgĦ95Ħ!Ήtߦ9WRĦĦ|Ȧ$|5|Ȧ вgtߦвgtߦ95tߦ~ Ħ5gĦĦ9uRĦĦHĦĦԦĦ|Ȧ$|5|Ȧ вgвgĦ95Ħ~؃=|ߦRhcjhHhjhCjOhchJ h 5gĦ95ĦjhĦhjĦULRhjĦE|ȦPh$jĦU|RhjĦE PhjĦUвgRhm$jĦEĢPhM Ħ95Ħ dĦ%ĦӦEE?P] %ӦP] T] ?Zt P] btjӦӦdߦӦdߦ=ԦhpjhĦhwjhdߦhfjhP] hU(=ߦtEh"jhĦh)jhdߦhjhP] h(Ԧh$ξjhĦhjhӦhjhdߦh(jhP] h =ߦtYh8ljhĦhsjhӦhbjhdߦhQ(jhP] h= dߦ5ĦӦӦ%P] X] È@rpP] ӦT] ӦԦpߦĦӦhԦhpߦhh URhghLGPhӦU Rhdߦm(Ħ9gt -P] ӦEĦE9Ħ gUĦ9Ħ ĦrȘ+È@< gbhԦhӦhh EPhghLWRhgE Phdߦm(h觼j-hh)h臼j*hh jh ĦU9Ħ.lߦ9g|Wjhh h跲t:hԦhӦhh EPhghL}WhgU RhdߦBl1e[^_]Ð?UWVS}}uu} }uuhߦPߦhEPΦ=`}t9=t*t@ `x|+@ w1$5F5}K5}u}}u ىދʉΡ‰}u}|CJ }ϡ‰u=xu=}衤l9lHE䡤pu9BlЉp}pu95p~Ӌ lAl} lu9`tŤߦ x ͘+C} u .  6 ͎ƃ=x`t=}p9Ëtxtptu . }Nju 6} ͆u$ }$͆$ uƋ} 66. u }pu95p H|E衔p}95u xp@t}9ktJtpx͆$u ֋}͆ʋu t}9=t~pu95pi=}5F5p9y=}x pApxu} ݎu }$ >!։ pu9~t}9=t1e[^_]Ð?@?UdWVSu0u܋],]u(u]$]uu]]uu]]u u}9(F(JЉ=,~9}t+tx9}|+|9}+E9} +   |DBHxtuH=&===sH]9MPփ4Jx]9~=wxHH=~= ~=8mƃ5=8mt =qm( ] ]9 uT]܋XEԉ9EЉMTu99}+JЉ+]Ëu ։ L ]9pu95E]9u 6up95p <p]Tu܋X] ;t5p+55 pK5u 95   ] \u܋`]d=X+T`+\5puU )U‹44E\`=~GPuDPhdhhLhLh|h\hT}I X]ԡT$m9s\ƃụ9:] É ՄL Ոu95~]9~GPhL5]DPhh\hT}Vdm9 `<LP$5TuETHK]9Uu΋u Nj] u95~]ˋ] Nju LL=$LX]̡T9 ]Ԑ\Tu9[\H؋u֋u ]9~%u95CE`+\@T9X/LP$\]E\H5Nu95U]ˋ] Nju ]9~u΋u Nj] LL=$LǡT\5ụ9uԉ ]9J54H]Ӌ] u95~%]9o e`9\PT9X? U\+Ttu]uLL]ߋuƋuL,X]̡T9hEԡTu9glhtDH@9uDH?5duȡ\9(9h| |95l55 ]ġ\9F5ut]5|u]u95h, ,95l55  (]LP@9uLP?uƋL4 8]ËL< @u95t$]9uwDLDÈ@rWLLDDL 4] uD 4 ]L 4u Ƌ]D 4 < D LL u ֋],ߡ,] , ,] ,u95]9"u95]9Z u95 p]9p|؃=Ym%E܃PEPEPu VEPGPD] ]p9ppuT]܋Xp+E 9 rD=t3DuƋL |1D]ËL uƋL| ]\u܋`X]ġT9Uȡh\u9iѡ$h|]  Nju |,]9~u95R ]9 pu95p41e[^_]UWVSu} ](E$M UBHBHXB܈B ܈B(HXB0܈B8܈HB@܈8BH܈BP܈HBX܈B`܈Bh܈Bp܈8Bx܈݂܈BHBH`B܈B ܈B(H`B0܈B8܈PB@܈@BH܈BP܈PBX܈B`܈Bh܈Bp܈@Bx܈݂܈BHBHhB܈B ܈B(HhB0܈B8܈XB@܈HBH܈BP܈XBX܈B`܈Bh܈Bp܈HBx܈݂܈BH BHpB܈B ܈B(HpB0܈B8܈`B@܈PBH܈BP܈`BX܈B`܈Bh܈Bp܈PBx܈݂܈ BH(BHxB܈B ܈B(HxB0܈B8܈hB@܈XBH܈BP܈hBX܈B`܈Bh܈Bp܈XBx܈݂܈BH0B܈B܈ B ܈B(܈B0܈B8܈pB@܈`BH܈ BP܈pBX܈B`܈Bh܈Bp܈`Bx܈݂܈BH8B܈B܈(B ܈B(܈B0܈B8܈xB@܈hBH܈(BP܈xBX܈B`܈Bh܈Bp܈hBx܈݂܈$BH@B܈B܈0B ܈ B(܈B0܈B8܈B@܈pBH܈0BP܈BX܈B`܈Bh܈ Bp܈pBx܈݂܈,BHHB܈B܈8B ܈(B(܈B0܈B8܈B@܈xBH܈8BP܈BX܈B`܈Bh܈(Bp܈xBx܈݂܈4BHPB܈B܈@B ܈0B(܈B0܈B8܈B@܈BH܈@BP܈BX܈B`܈Bh܈0Bp܈Bx܈݂܈ <AHAHAH A H8A(HA0HA8H(A@H@AHH APH(AXH0A`HHAhH8ApH@AxHH݁HPDAHXAH`AHpA ܈A(H`A0HhA8HxA@܈AHHpAPHxAX܈A`܈Ah܈Ap܈Ax܈݁܈LA܈A܈A܈A ܈A(܈A0܈A8܈A@܈AH܈AP܈AX܈A`܈Ah܈Ap܈Ax܈݁܈TA܈A܈A܈A ܈(A(܈A0܈A8܈A@܈0AH܈AP܈AX܈ A`܈8Ah܈(Ap܈0Ax܈8݁܈@\A܈HA܈PA܈`A ܈xA(܈PA0܈XA8܈hA@܈AH܈`AP܈hAX܈pA`܈Ah܈xAp܈Ax܈݁܈dA܈A܈A܈A ܈A(܈A0܈A8܈A@܈AH܈AP܈AX܈A`܈Ah܈Ap܈Ax܈݁܈lA܈A܈A܈A ܈A(܈A0܈A8܈A@܈ AH܈AP܈AX܈A`܈(Ah܈Ap܈ Ax܈(݁܈0tA܈8A܈@A܈PA ܈hA(܈@A0܈HA8܈XA@܈pAH܈PAP܈XAX܈`A`܈xAh܈hAp܈pAx܈x݁܈|A܈A܈A܈A ܈A(܈A0܈A8܈A@܈AH܈AP܈AX܈A`܈Ah܈Ap܈Ax܈݁܈A܈A܈A܈A ܈A(܈A0܈A8܈A@܈AH܈AP܈AX܈A`܈Ah܈Ap܈Ax܈݁܈ HHHHHH 9 J<á9 ~=11e[^_]ÐUWVSuUE@J@J@J @ J8@(JX@0J`@8Jp@@܊@H܊@P܊@X܊@`܊(@h܊@p܊@x܊݀܊@J@J@J(@ J@@(J`@0Jh@8Jx@@܊@H܊@P܊@X܊@`܊0@h܊@p܊@x܊݀܊ @J @J(@J0@ JH@(Jp@0Jx@8܊@@܊@H܊@P܊@X܊ @`܊8@h܊@p܊@x܊݀܊(@J8@J@@JH@ JP@(܊@0܊@8܊@@܊@H܊(@P܊0@X܊8@`܊@@h܊@p܊ @x܊(݀܊0@JX@J`@Jp@ ܊@(܊@0܊@8܊@@܊@H܊H@P܊P@X܊`@`܊x@h܊8@p܊@@x܊P݀܊h@J`@Jh@Jx@ ܊@(܊@0܊@8܊@@܊@H܊P@P܊X@X܊h@`܊@h܊@@p܊H@x܊X݀܊p@Jp@Jx@܊@ ܊@(܊@0܊@8܊@@܊@H܊`@P܊h@X܊p@`܊@h܊P@p܊X@x܊`݀܊x@܊@܊@܊@ ܊@(܊@0܊@8܊@@܊@H܊x@P܊@X܊@`܊@h܊h@p܊p@x܊x݀܊@܊@܊@܊@ ܊(@(܊H@0܊P@8܊`@@܊x@H܊@P܊@X܊@`܊@h܊@p܊@x܊݀܊@܊@܊@܊@ ܊0@(܊P@0܊X@8܊h@@܊@H܊@P܊@X܊@`܊@h܊@p܊@x܊݀܊@܊@܊@܊ @ ܊8@(܊`@0܊h@8܊p@@܊@H܊@P܊@X܊@`܊@h܊@p܊@x܊݀܊ @܊(@܊0@܊8@ ܊@@(܊x@0܊@8܊@@܊@H܊@P܊@X܊@`܊@h܊@p܊@x܊݀܊@܊@܊@܊@ ܊@(܊8@0܊@@8܊P@@܊h@H܊@P܊@X܊@`܊@h܊@p܊@x܊݀܊@܊@܊@܊@ ܊ @(܊@@0܊H@8܊X@@܊p@H܊@P܊@X܊@`܊@h܊@p܊@x܊݀܊$@܊@܊@܊@ ܊(@(܊P@0܊X@8܊`@@܊x@H܊@P܊@X܊@`܊@h܊@p܊@x܊݀܊,@܊@܊ @܊(@ ܊0@(܊h@0܊p@8܊x@@܊@H܊@P܊@X܊@`܊@h܊@p܊@x܊݀܊ 4}} 9}9H} 99$Ŵ9 ~9~}9l} 9JH$մ9~9 ~1e[^_]Ð(//10X,'HEAT OF FORMATION =',F12.6, ' KCALS/MOLE')(//10X,'INTERNAL COORDINATE DERIVATIVES',//3X, 'NUMBER ATOM',2X,'BOND',9X,' ANGLE',10X,'DIHEDRAL',/)(I6,4X,A2,F13.6,2F13.6)(//10X,'GRADIENT NORM =',F10.5)(///1X,'** GRADIENT IS VERY LARGE, BUT SINCE "LET"',' IS USED, CALCULATION WILL CONTINUE')(///1X,'** GRADIENT IS TOO LARGE TO ALLOW ', 'FORCE MATRIX TO BE CALCULATED, (LIMIT=10) **',//)(//10X,' GEOMETRY WILL BE OPTIMIZED FIRST')(15X,'USING NLLSQ')(15X,'USING FLEPO')(//10X,'GRADIENT NORM =',F10.7)(//30X,'**** WARNING ****',// 10X,' GRADIENT IS VERY LARGE FOR A THERMO CALCULATION',/ 10X,' RESULTS ARE LIKELY TO BE INACCURATE IF THERE ARE')(10X,' ANY LOW-LYING VIBRATIONS (LESS THAN ABOUT ' ,'400CM-1)')(10X,' GRADIENT NORM SHOULD BE LESS THAN ABOUT ', '0.2 FOR THERMO',/10X,' TO GIVE ACCURATE RESULTS')(//10X,'TIME FOR SCF CALCULATION =',F8.2)(//10X,'TIME FOR DERIVATIVES =',F8.2)(//10X,'SYMMETRY WAS SPECIFIED, BUT ', 'CANNOT BE USED HERE')(/9X,'ORIENTATION OF MOLECULE IN FORCE CALCULATION')(/,4X,'NO.',7X,'ATOM',9X,'X', 9X,'Y',9X,'Z',/)(I6,7X,I3,4X,3F10.4)(//10X,' FULL FORCE MATRIX, INVOKED BY "DFORCE"')(//10X,' FORCE MATRIX IN MILLIDYNES/ANGSTROM')(//10X,'TRIVIAL VIBRATIONS, SHOULD BE ZERO')(/, F9.4,'=TX',F9.4,'=TY',F9.4,'=TZ', F9.4,'=RX',F9.4,'=RY',F9.4,'=RZ')(//10X,'FORCE CONSTANTS IN MILLIDYNES/ANGSTROM' ,' (= 10**5 DYNES/CM)',/)(8F10.5)(//10X,' ASSOCIATED EIGENVECTORS')(//10X,' ZERO POINT ENERGY' , F12.3,' KILOCALORIES PER MOLE')(//3X,' THE LAST',I2,' VIBRATIONS ARE THE', ' TRANSLATION AND ROTATION MODES')(3X,' THE FIRST THREE OF THESE BEING TRANSLATIONS', ' IN X, Y, AND Z, RESPECTIVELY')(//10X,' FREQUENCIES, REDUCED MASSES AND ', 'VIBRATIONAL DIPOLES'/)(/)(3X,'I',10I10)(' FREQ(I)',6F10.4,/)(' MASS(I)',6F10.5,/)(' DIPX(I)',6F10.5)(' DIPY(I)',6F10.5)(' DIPZ(I)',6F10.5,/)(' DIPT(I)',6F10.5)(' FREQ(I)',6F10.4)(/,' MASS(I)',6F10.5)(/,' DIPX(I)',6F10.5)(' DIPZ(I)',6F10.5)(/,' DIPT(I)',6F10.5)(//10X,' NORMAL COORDINATE ANALYSIS')(//10X,' MASS-WEIGHTED COORDINATE ANALYSIS')(//1X,'THE LOWEST',I3,' VIBRATIONS ARE NOT',/,' TO BE USED IN THE THERMO CALCULATION')(//10X,'SYSTEM IS A TRANSITION STATE')(//10X,'SYSTEM IS A GROUND STATE')RC=DFORCELARGENLLSQRESTART LET ---THERMOIRCDRC ROT TRANS TRANS=$@#B ;I@{Gz?|=UWVS  ehLhqm0grU 9 6ѡ Eg|ggg 9 ~ggLg/=$gct / gE 9  < gcu D= u D= ~ D< gku D/5D 95 k= EggEY@y@UWVSuuMMhާuVhh؏hЏhȏM QhLu >9=䏧@ ߧ$ߧ菧䏧@Eء菧EK Ÿާ ߧ ߧ菧=菧~ʉ䏧䏧=䏧~9=\M ȋu 䏧PT?>9=M9uȘ+P䏧䏧@P T(,ǀ0ǀ4ǀ8ǀ<ǀ@ǀDR݂ PݘH݂ PݘP䏧䏧@ǀ(ǀ, PT04ǀ8ǀ<݂ Pݘ@ǀHǀL݂ PݘP䏧䏧@ǀ(ǀ,ǀ0ǀ4 PT8<݂ Pݘ@݂ PݘHǀPǀT9=%䏧u >9=菧䏧@É菧 $ PT   ާ ާ ߧݘ  ާ ާ ߧݘP ާ ߧ ߧݘ菧=菧䏧9=(ߧ,ߧ0ߧ4ߧ8ߧ<ߧ@ߧDߧHߧLߧPߧTߧ=9=@݀((ߧ(ߧ݀00ߧ0ߧ݀88ߧ8ߧ݀@@ߧ@ߧ݀HHߧHߧ݀PPߧPߧ9=k`(ߧt5(ߧ(ߧ0ߧt50ߧ0ߧ8ߧt58ߧ8ߧ@ߧt5@ߧ@ߧHߧt5HߧHߧPߧt5PߧPߧ=8mt<@ߧDߧHߧLߧPߧTߧ=9=@݀( (ߧݘ(݀0 0ߧݘ0݀8 8ߧݘ8݀@ @ߧݘ@݀H HߧݘH݀P PߧݘP9=whpP $M=~쏧=9=䏧9䏧[E쏧(ߧ,ߧ菧䏧@E菧U u E (ߧ(ߧ菧=菧~ġ쏧M(ߧ䏧9䏧l9=61e[^_](A) GROUP FREQCY SYMMETRIZED HESSIAN MATRIX K=,Pp?j@@I@{Gz?#B ;@xDh㈵>Y@S.y?U4Y=jhhh4jC PPjhhh3:hhI=jhh\PY?ߧߧ5`udߧ95dߧ=ߧG=ߧߧdߧHߧߧEhߧ9hߧUȐߧCߧڃߧ(,ߧߧu9bѐߧ9DߧHߧЉߧ}((ߧ9 ߧ~ߧu95ߧ~ߧ(ߧ}hߧE9hߧ3ߧ ߧAߧuƋߧʉ΋\E]ߧЉEDDDߧ}dߧu95dߧ?=`߉=dߧhdߧEP`@ߧpߧEdߧ9dߧ]"dߧȘ+ߧpߧߧߧߧpߧpߧߧdߧu95dߧ~ߧ=ߧ}dߧ9=dߧy*dߧEhߧ9hߧFߧߧu+ ߧhߧ ߧhߧ9 hߧ~dߧ}9=dߧ~jhhhk0dߧhhdߧh3;Xߧj+dߧPhdߧP0E+dߧPEPdߧP:2}E Em`ߧm(h\hXߧh`ߧhh ,h+hߧhh EPOhxߧh\h`]SEPEPhߧhߧS;ߧEdߧ$}~d:B dߧu}E Em$ZmhߧRP$$dߧdߧ9E}ءߧEdߧ}~(*dߧ}dߧdߧ9E}ءߧEdߧ}dߧHߧߧ(,5ߧuhߧ95hߧhߧߧ hߧHhߧߧ hߧlߧ9 lߧ?‰lߧ} +lߧߧ ((lߧ9 lߧ~Ë ߧ5hߧF5lߧ9a= }ȋhߧlߧHlߧ؋uȋ} +lߧߧ ((lߧ9 lߧ~hߧu95hߧ(8dߧ}EtJ((JEt Et-È@rdߧ(u4((,dߧ}t ` 0]5dߧEPEP}Wdߧ}ǃm8EtR88REtEt@t3dߧZ 8ut88<(Etbt(,dߧj 8}tDdߧu܋( ,ƉLdߧdߧ9Esjhhh*tEPEP }?ߧߧEdߧ}b(,hߧ5`uߧ95ߧ8<ߧhߧ}D ߧT8D ߧT88D ߧT88hߧߧ8((ߧu95ߧV((=ߧ)=ߧ5ߧuhߧ95hߧ,ߧߧ} (hߧu95hߧ~dߧdߧ9EߧEdߧ}Zdߧ+ɋ}dߧdߧ9E}ߧߧEdߧ}~uZ5dߧuhߧ95hߧBMߧߧߧ +hߧ ߧ}hߧu95hߧ~dߧdߧ9E}1e[^_]Ð(1X,A,F11.7,1X,A2,F14.6,1X,A2,F14.6,1X, A2,3I5,A,F7.4)(1X,A,F11.7,1X,A2,F14.6,1X,A2,F14.6,1X, A2,3I5)(3X,I4 ,5X,A,F9.5,1X,A2,F14.5,1X,A2,F11.5,1X, A2,I4,2I5)(' 3',5X,A,F9.5,1X,A2,F14.5,1X,A2,13X, 2I5)(' 2',5X,A,F9.5,1X,A2,30X,I5)(' 1',5X,A)(I4,I3,I5,15I4) * + 1 0-1 llf?v@f@& .>U,WVSE@uHjjh͡hPVjjhСhLU jjhӡhpUHLjjh֡hPUjjh١hLU jjhܡhpU@}أHD=gDhh|hghghgh ghqm(5 gT95TW(X T(X҉ XX=X~T95T~(5gT95T4=TggT95T~̡g(X5 gT95T:XT@؋Šqm ŤqmŸ żT95T~X=X~r#]ܥL@=.M=,jjPhߡhxS=@hv-,~RhxhI, ~RhxhcI,  9}Phxh?   9 = g9 thhj J)ЍEP!Ph@5= g@gŠqm H!]jEZhsj J)ЍEP!Ph@g5j= g@gŠqmPh@85 9  = 1e[^_]ÐUWVSU] ju$VR}W> 5E$5u65(5}?=,55 5gfff 5 5 5t_M)ʉ5t-55055}D75)5555055}D7 5= 5x1e[^_](A)(2A)(' FOR ATOM',I4,' ISOTOPIC MASS:' ,F15.5)(I4,A)(A,I3,A) () X ELEMENT NOT RECOGNIZED: NEGATIVE SYMBOLICS MUST BE PRECEEDED BY THE POSITIVE EQUIVALENT FAULTY SYMBOLIC: ONLY DIHEDRAL SYMBOLICS CAN BE PRECEEDED BY A "-" SIGN THE FOLLOWING SYMBOL HAS BEEN DEFINED MORE THAN ONCE: THE FOLLOWING SYMBOLIC WAS NOT USED: GEOMETRY VARIABLES WERE NOT DEFINED THE GEOMETRY DATA-SET CONTAINED ERRORSV瞯<0ll?UWVS} DEH}LEP}TE XLH}(lHP@LGH@G@@  I}$E@}?=h5D<\rjPh9h91\ P\=jjPhɺh9FEjjPh˺h9\ THjjPhͺh99 \H\H@+THPj=TH9WE$H<.MWM: I\\H+THA I 9} I=\H\THHxE9P+\|\9EjPhxWEPhHDjPjPhHh99$!jjhɺ}$?O.MP9THTH9=hHwhH9TH=THP~|HxHTH=xHt!TH9 t|H|H|H=TH9 <xHTH=THP~XH}HH\DžxEɺ\H)|\9}jQhxV]S@PpCDžh=XH<pDžlDžtɺjhhPpWPC(j=H+\WP@W<XH=XHkHH\DžxEɺ\H)|\9}jQhVS@PtBj=H+\WhϺ@P<$t XHcZhFjhҺhM-=HO\=H)W\9Ph-LH}$XHX=XHclHHH\ƒ}RhHh9$lHȘ+ &tIhjE$Ph,j=lH<Ș+Whe,#XHDNjLȘ+ ̘+jj hɺE$4|@<<0:W5jj hɺE$0|@<<0:W5 jj hɺE$,|@<<0:Wk5E$8jPhHh9}$?Pٽdd `٭`٭d=HO\j P)P}$RDR<0:WTTR\9W E$8 jPhHh9Y}$?Lٽdd `٭`٭d=HO\j P)P}$RDR<0:WTTR\9WG E$8jPhHh9}$?Hٽdd `٭`٭d=HO\j P)P}$RDR<0:WTTR\9W E$8db}$\TH9THEѐXHTH@XH 5XH=XH~TH9 TH~@HggDHE h <<\jPh9h)\ f\jjPhɺh9==@HHH}$?\TH9=TH`.XHTH@XHTÈ@rHHXH=XH~TH\9TH~؃=HH g@HTHTH9hHǃǟwhH9TH=THP~THTH9 uTH=THP~TH \TH`H9`H9 t`H9`H~jPh`Hh9 (IdHPH}$?\XH 9=XHI\H`H@+THPj TH9PXH@\HD@0:P);tc`H@+THPj TH9PXH@\HD@1:P:XH@\H@<:-p XH5\HI 5t PH 5dH\HT=(I,I<؉T=dH1gg< g=g<4gg(I ,Iвg Բgj j \[<<0:WgH<<} MPU/=g<<} M-hY jAhh`% h.9 DžxE.Dž| gHE MEjhxPEP]S9(jSh$s jhB*=dHggg<$@#B ;V@f@UjIPh:LKjI@LKM܍Ph jI@LK]؍PhLK=LK~j IEPhjIEPhj IEPh$I9=Ijh 1e[^_]Ð(A)UShgh ÃjPhWhà WÅjPhYh XhWYX9X2XX}U UmPYmX9X~΃=Y=\YYX9X[XXgX9XiXPg9XtX9X~EhFjhXhj<XJ)ЍPhFX=Xl1]]Ð(A)(A,I2,A) NULL SETUPSETUP=UNKNOWNFORMATTED +& SETUP FILE MISSING OR CORRUPT LINE OF KEYWORDS DOES NOT HAVE ENOUGH SPACES FOR PARSING. PLEASE CORRECT LINE. ERROR IN READ OF FIRST THREE LINESU|S8Z  j jQhhX ( h`2u!jPhh\D uhjPhhHZ jPhjhhhf(jhhhEYt]j+YPhYPY YYYQ)Pj2HZPhZ,  jj2hhZ EEEPj2hZjP]S車]EEEE EEP EEEPhtjPh`h\ l]jPh`ih[ u4jPhh\m uujPh%hjjPhh:hu!jPh`h\ u\jPjPh`hHZ jPh`jjPhh`&(CjhhhYt]j+YPhYPY YYYQP)Pj2HZPhZ jj2hhZEEEPj2hZjP]S{]EEEE EEPD EEEPqhkjPhh\y u{up_jjPhh`tQhu!jPhh\" ujPhhPjjPhhM*hu!jPh`h\ uQ(jPjPh`hHZ5jPh`AjjPhh`(_jhhhYt]j+YPhYP~Y YYYQP)Pj2HZPhZ jj2hhZyEEEPj2hZjP]S#]EEEE EEPEEEPhjPhh\! {jPhh(qjjPhh`Qth<umjPhJhP~,hdju;jQh0X h\| u!jQhX h\b u %hxjhh\%YY 4ZIj4Z)PhP,cY 4ZI4Z)PjPh4ZsY 4ZIj4Z)PhPIY4Z@Y =YZ4ZZ4Zjjh9YPmu"jjh4ZYPY=Y~hjh<h\jhYh\j!hBh\()hj*hdh\ jhY=YU14h>j#hh\Ejh1]]UMZAZaZzZZDZ9Z9Z|ZZ*ZDZ=ZP~1]Ð(A,I4,A,I4,A)(A)(//20X,' CALCULATION ABANDONED AT THIS POINT')(//10X,' THREE ATOMS BEING USED TO DEFINE THE',/ 10X,' COORDINATES OF A FOURTH ATOM, WHOSE BOND-ANGLE IS')(10X,' NOT ZERO OR 180 DEGREEES, ARE ', 'IN AN ALMOST STRAIGHT')(10X,' LINE. THERE IS A HIGH PROBABILITY THAT THE',/10X,' COORDINATES OF THE ATOM WILL BE INCORRECT.')(//20X,'THE FAULTY ATOM IS ATOM NUMBER',I4)(//20X,'CARTESIAN COORDINATES UP TO FAULTY ATOM')(//5X,'I',12X,'X',12X,'Y',12X,'Z')(I6,F16.5,2F13.5)(//6X,' ATOMS',I3,',',I3,', AND',I3, ' ARE WITHIN',F7.4,' ANGSTROMS OF A STRAIGHT LINE') ATOMS AND ARE COINCIDENT THIS IS A FATAL ERROR, RUN STOPPED IN GMETRY-C6?ؗҜ<??{Gz?UWVS] ]}=2McÃZpGEtrEt%pGr[[Z g]Z9ZI ZZ@ZܢXGݒR[[Z]9Z~Z=Z~[[%pG5[ [ [$[Z g]Z9Z= ZZ@Z [ ŘR,Z]9Z~Z=Z~=gcujZ g]Z9Z1Z@Z]NjLÉLZ]9Z~Z=Z~]C C$C(C,C0C4G8Wppt3qmqm04qmqm8<hpÈ@pptwxpHP$@%@D%ŠqmEt hp hp0H%@L%Šqm Ťqm8 <hpppÈ@r@%@D%Šqm Ťqm0 4|pHppP $ݝlH%@L%ŠqmܝlEt ܅lܥl8hpÈ@ppÈ@xpHhpP $ݝl@%@D%ŠqmܝlEt ܅l ܥl0|pHppP $ݝlH%@L%ŠqmܝlEt ܅l ܥl8؃=D%tHLpppp?=L%tHLpppp?04@GDG8<HGLG`GؗܗPGTGXG\G=t5]h]h]hx]hph{hزghؗ@%@D%@G DGŠqm ŤqmH%@L%HG LGŠqm Ťqmxp|TGp9|`G=|pXGp9{=`G} |pA {=t\G{`G{`G{\Gc藨@%@D%Šqm Ťqm@G DGH%@L%Šqm ŤqmHG LGhx]hghزgȿc%藨ؗؗXGPGPGx] |]Ũ Ŭh,覾9h@藾@%@D%Šqm pݝljlPh{H%@L%Šqm pݝd jdPhDjhx]h3h訍H%@L%pp `G܀qmݘqmp9=p@%@D%݀qmhpݘqmH%@L%pp `GܨqmݘqmTGXGpp9|mhTQhhBտEE EPjh~ jP]Sb]EE EEEuVEEEPjh jPSob]EE EEE,V8|tSEEEPjh jPSb]EE EEEVh|*轾h?hjhؗh蓾`Gp{ xp |p|@|pR){@ݨŐݬŔؙ=|p|p @)ȣpup `G {`G `G {@@9|lxp|p|~h _hppHP$(_Et hphppp9|}ء|p|p|~fh^pppHP$p^Et pp pppp9|}php}ppnxp|p|L=|pp9=pNpR)ppp ŐŔ __p9=p~hR=|pp9=p:jpR)pŐPh& p9=p~萻h=|pp9=p:jpR)pŐPh p9=p~,pp9|hpÈ@jpp[xppI=|pp9=pNpR)ppp ŐŔ __p9=p~hʷ=|pp9=p:jpR)pŐPh p9=p~hf=|pp9=p:jpR)pŐPh: p9=p~褹 p=php[ppÈ@G=xpp9=p+|pp~OpR)ppp ŐŔ __ p=phE|pp~:jpR)pŐPh$ p=p荸h|pp~:jpR)pŐPh p=p3p9=phpÈ@NppÈ@:xpp(|pp~OpR)ppp ŐŔ __ p=ph۴|pp~:jpR)pŐPh p=p#h0聴|pp~:jpR)pŐPh` p=pɶ p=p؋=xpOp9=p|p|p|p|ppphD蹳j ph^Phj p(_Phj p_Pht(pp9|cp9=p/EEEEPa1X[^_]Ð??UWVS}ǰ}}}}}}?ft } ?f}G}g}G}g}G}glt[}D= ~= ~Z=8mu?X9(t (XEPPEPEP} W}WJPX9((X8m9*̈m؈m9~׋=8mG=+̈m؈m=~}D= ~= ~܈mЈm9K=m}Ԉm95m؈m 9$ $ m} m m$=$~h8hEP} W}W$( $($ȋ}藨(=( ~$=$ ~ 95 }9=9=qm}} 9~PHP}} +P,3} F+ Ş.ȚКؚ}  F+ Ş. }tpȚКؚ蚨} p  (08@H}8 0} 8 4=0 t 95U|}9=B ɉŸ ɋ} }9=~95~xE9b֐95< ɐŸ} 95~}9=~1e[^_]Ð(///10X,'UNDEFINED SYMMETRY FUNCTION USED')?UUUUUU?UUUUUU??UWVSu}]\DT`! @Hvh\ 賮jh% UTHwR$x&''&&&&'','@'H'P'l'''(4(X(T@TLN%r%\%Z\%bT@\djT@\DV%%"& \T@d,& \T@DT@DU 1U T@TL N1U T@%LbU T@TLN1[U T@%LU T@\d1U RVhTC P%1e[^_]Ð(/10X,'THE ELECTRIC FIELD IS',3F10.5)(10X,'IN 8*A.U. (8*27.21/0.529 VOLTS/ANGSTROM)',/)(//10X,'ONE-ELECTRON MATRIX FROM HCORE')(//10X,'TWO-ELECTRON MATRIX IN HCORE'/)(//10X,'TWO-ELECTRON J MATRIX IN HCORE'/)(//10X,'TWO-ELECTRON K MATRIX IN HCORE'/)HCORE FIELD( ),s࿐U,WVSuuMMuu} MMt9(Љ(t{l _B=8mt'N@=8mt ljhhv)h褞ƃ5\`dhlphhhh4jhh|)h4& GjPh)h4Ljhh)h4HE j+EPh)E4Phhh4表\jhh)h4虝,tgƀ3 hhh4^djhh)h4Vt$ƀ3 hhh4l h茦jh\hpjhdhpjhlhpq(hGڨ\`  dh  lp   D@u) D@u E@t%tlVx}I@@E9%DM9 ~ۋuFX `M9 ,)@45 `Pu9EԡHH9D= + (+,=(u! ɋu H+ t|׃=,ug=(u& ɋM H+ t|ǃ=,u/=(u& ɋu H+ t|9p p߉L=tG@M H H H tttu95C+l,E9dh?9udh?@<@ D`Th@MDP[DPhThP}Um9H<HH9@}@LEԡ<u9E MؐHHEdu95~9K=8mufhh|hܞhhX XEP@uDP@DPhThP}(mXthh|hܞhhXhTh4@MDP@DPhThP} SL5XNuԡtH,m9RLHLM4,04щ\M4LP4щ\HM9 H~u| Mԡ9EؐHHHu؉598HHń d9~M9 ~5F59; AH dlj 9~D<9EءH<HH Mԋu؉59<HHԞ dM9 ~9y5@uԋ DA 9?5FHܞ dlj5M9~u95#M9 ؃=YmtGP(uV[=h詝<hGPjX =~ =8mushehV M9 j5EPhp/ M9 ~h腟h5u952j EPhp迸 u95~&h脜h"u M9 2j5EPhpQ M9 ~踞1e[^_]?UWVSEM]u @x9=xxJ x9t@|9|. |9|~x9=xtT6 e[^_](////10X,'IN HQRII, N =',I4,' M =',I4)?~M9~9}~] ;u8u>u0M]CS AQ uMDD ?lh<j] Sh8&juVh8葜jh7襻$ߨߨKH9M @@tߨߨ:0ߨyE>Kߨ9AߨHߨEЦ9Ц5ЦFu؉5ߨHߨЦHߨЦMщئ\ܦߨߨDߨu >M؉ ̦9j̦DߨЦ]4Ӊئtܦ ̦ DߨئUܦUEߨߨ̦9=̦~ߨ]ߨئPEPȹনЦনЦߨ݀ئনݐئЦHߨ]݀ئ নÈ@r ߨEYHߨ@ߨu >ߨȦ9Aߨߨ ȦMСߨ̦9?̦@ߨ̦] ئߨߨ̦u95̦~¡ȦM 9~x@ߨȦȦDߨ1uУ̦9DDߨ̦M ئߨߨ̦Dߨ̦u95̦~Ȧߨ5ݘЦ Ȧ @ߨ݀Ц܈ئȦ9=Ȧ7 5HߨDߨ] ;ߨ̦9̦E݀ئ ܠЦݘЦUСߨȦ9Tu؉u؋ȦDߨȦ݀ЦM܉ئ݁Ц܈ئ]Ȧu95Ȧ~ ̦ Dߨ̦9=̦VHߨ]ËĦTЦu95Ц ߨ ]Сߨ@ߨuƉئTܦM Mԍu @MئTܦHߨ]ЋЦTԦЦԦÈ@rEt %ߨ5ߨuȦ95ȦȦ݀ЦUMEtEtEtߨtߨߨȦM9 Ȧpߨ ߨߨ] ]Ȧ9ȦkȦЦনԦ䦨Mئыܦ\EuȦ]4щ4ËttȦM9 Ȧ~ߨÈ@r ߨߨE] ЦЦԦԦŸ żUMEÈ@rEߨEt Ԧ=ԦԦ9ЦЦuD7ߨ%ߨئŸئ]hئEPfߨ8ߨԦ%8ߨPߨ֍ ন Xߨ 䦨 \ߨPߨXߨئ̦`]TEUE݀নئন ئݘ Pߨ݀ন Xߨ̦u5ئন5ئনD%8ߨߨXߨ ߨ ন নPߨ8ߨ ߨন Xߨ\̦=̦9=ЦЦ নո 8ߨ Ц=Цߨߨ?=}ߨߨM ̦Ԧdߨtߨ̦]Ȧ9ȦPȦ=Ԧu$ ߨEt Ԧdߨ=tߨȦM9 Ȧ~؋=dߨ9=tߨt;tߨ]ÉߨTߨËTTߨߨT5dߨN5̦M9g ߨhߨ>ߨߨ?xߨ|ߨ7 ߨhߨ`ߨ]]Ȧ9Ȧ 5ȦN5ߨM 9̦9=̦Ȧ]܋uuЋ̦ǂনǂ䦨Ц覨Ԧ즨EM̦]Ë]܋u$ݚxߨhߨxߨߨEtxߨ%ߨxߨE̦Mxߨ|ߨȚ9=̦?=ߨ̦9=̦Y̦݀ЦUMEttÈ@&̦݀ܰЦݘئЦԦ覨 즨覨즨覨 즨覨즨ন䦨ন䦨UMEEtߨEt6Eߨt"̦ߨ ߨন 䦨̦̦ UMEEtߨEt9Eߨt"̦ߨ ߨ ̦݀Цܰݘئ̦݀ন܈ئ܀ݘ݀覨܈ئ܀ݘ̦9=̦] UUEEtߨEt7Eߨt"u ߨߨLߨM ȦM ߨM=Lߨ=ߨ̦9=̦̦ন 䦨UMEtEߨEtHU̦]ӣ覨D즨E̦Ëp4Ӌp t覨P즨P ̦U‹Mы]Í ئBZ̦9=̦?U܋u M4ыUߨ܈覨],ًܰEUTUEtuMtÈ@rߨ7È@r ߨ؋] ;ߨЦu5ЦЦU‹MэB܈覨,B܈নܰUtߨtߨߨ7È@r ߨ Ц=Цcߨ5ߨন] ;̦9=̦&E̦u ন̦9=̦~ڃ=Lߨ~ߨEtLߨ=Lߨ,M 9@ߨHߨߨߨߨЦU]Ȧ]А5ЦF5ߨMUTUEtEߨÈ@ߨߨ] ;ߨpߨ9AHߨEpߨu֋u ߨߨ pߨ Hߨpߨ9=pߨ~ߨࡤ]4ন=ߨu pߨ9|jjhsUh0豪 jjhwUh0蓪jjh{Uh0u jjhUh,QujjhcUjjhUh,)uZjjhcUh0= jjhUh0= ]=tjjhUh,謩uejjhcUh0蒩t9jjhUh0xjjhUh0Zr<@c= tjjhUh,$t+=jjhUh,=0Gt =0MjjhUh4ɨ8jjhUh4諨jjhUh4荨jjhUh4ojjhUh4QjjhUh43jjhUh4-jjhUh,u*jjhcUh0ۧM 9@?jjhUh,豧u6jjhcUh0藧?@< jjhUh,aujjhUjjhUh,9ujjhU= t;jjhUh,u!jjhUh0u <<p$jjh`Uh,賦jjhgUh0蕦EjjhkUh0w'jjhoUh0Y jjhsUh0;jjhwUh0jjh{Uh0jjhUh0jjhUh,ͥu.jjhcUh0賥c= `$=t/jjhUh,|ujjhUh0= tjjhUh,Dt+=jjhUh,=0Gt =0MjjhUh4jjhUh4ˤtjjhUh4豤tejjhUh4藤tKjjhUh4}t1jjhUh4ctjjhUh4Iu $$Djjh`Uh,jjhgUh0jjhkUh0ӣjjhoUh0赣jjhsUh0藣jjhwUh0yjjh{Uh0jjhUh,Eu= q&=tGjjhUh,u-jjhUh0.D= tjjhUh,t+=jjhUh,虢=0GjjhUh4njjhUh4PtjjhUh46tejjhUh4tKjjhUh4t1jjhUh4tjjhUh4Ρu DDSJB9}UP $}E Em$[m2e[^_]ÐPARAMETER LENABC IS TOO SMALL FOR THIS SYSTEMRSOLV= RSOLV MUST NOT BE NEGATIVEDELSC= DELSC TOO SMALL: SET TO 0.1 DELSC UNREASONABLY LARGEDISEX=MISSING VAN DER WAALS RADIUSNSPA=NSPA??A?$@?6??@U S]``\ `Ű Ŵ`=`5~hSh$qP%*bP2bmTmR`E)‰:bR$$%2b}U Umm =~ @=x~>h 袓j-hlahThP脔7j-hlas?jhhahethhho È@rjhaptjhhahdthhhrop pBbt2Tm$h 膒jhahThPh2bptjha;ptȃ̃pBbtȃ̃?x|@jhhahcthhhunx `E`9`{` ` `5,ͰʹX\JbXtjhb?`X``E9`~؃<jhhbhbt@jhh%bhbEhEPhm]EP谶؃ Bb ؃Rb$Ah@j/h@j5}U Um$XmmE`}|} `-h5}E Em]mEPhX*h`h\ˉ d9 m} m``9E}mVUUUщ)M mI9tم} mmEmE mE] 9}ى mh(hmphhmamZb%ȃbb xU5؃Ѓhh`1]܉]Ð(' INTERPOLATED ENERGY:',F13.6)(' ROTATION ANGLE:',F12.4)INTERPV-7@gyܥL@UhWVS}4}̋u0uЋ}?}G}u,)Ɖuԋ}}u()Ɖu؉}ċ}$)lj}܋uĉuȋ} )lj}uuH9(t3jhhhh_ǃ=(Hu }9}$u 6F5`} Ed9d}du>D}?}9=5F5(}?}9=6DELPlp9FDu E}׋} ll9~u9tf}=H(9MHu E}׋} ll55H9~E}ԋl pljLu95==Du95~} ?}9=u6u95}=}LPlpu9BM U}׋} ll9~ɋEu؋l pƉL}9=Vu95}?u6u95q}?}9=EUEu܋} Nj\ ։\u95~}9=~uVdh?}12M=t0hFehu]jEPh4|g2M\,}?}9=9`u,u6u,9}=}E uԡLPΉT}9Cu5uUE}׋} Nju9~}9=ju95L} ?}9=5`u=}9=|LLuD}u59;E} Nju9~}9=~u95TẼPh} WWEЃP~qu +P~D}=}UPu܋}̋ Nj\ ։\ = =5du95`+ݴݸlpŴ Ÿݴ ݸl pŴ Ÿ} ?}9=m]ĉ]u5uU}܋׋Ll pE Nj\ ׉\l pljLu95~}9=5$u95萋 ʹ͸EUELtLʹUʹÈ@rʹŴ$}Ŵm}9=e؋u6u95=$}} Eu܋L PƉL9]}=}u  M EU}Nj} 9~u95O}9=*uV}WE`u܍DP} ?} 9=5u95m}=}Uuԋ֋Ll pE Ƌ\ ։\l pƉL}9=~u95c} ?}9=u 6u957E}Ћuԋ Ƌ\ ׉\}9=~ɋu 6u95E }ԡLPωTu 9<}=}EЋu֋u Ƌ}9~u95q}9=uV} Wu}ԍP{u6u 95}?}9=@ u UЋ}ЋuԋƋ\ω\}9=~u6u`9E }ԡLPωTu9<}=}EЋu֋u Ƌ}9~u95q}9=uV}WE`uԍDP#LPlp} ?} 9=u6u95$LPlp9PEմ} Nju E} ll9~Elu ll}9=Ku95h l2M2MdhX3M\3M3M} ?}9=pu 6u95EUE}ԋu܋ Ƌ\ ׉\}9=~u95~0} 4u6u959`u} 0u4}?}9=4u5uLPlp9D0EU}Nj} ll9~Eu܋l pƉL}9=Yu95D}?}9=5F5(}?}9=6DELPlp9FDu E}׋} ll9~u9tf}=H(9MHu E}׋} ll55H9~E}ԋl pljLu95==Du95~} ?}9=u6u95}=}LPlpu9BM U}׋} ll9~ɋEu؋l pƉL}9=Vu952M\LP\52Mh 2M2MLPlp=$}9=8Eմu ll}9=~h luV\ 2M 2M H3M L3MŨ3Md%d%2M TE=\ 2M2M=$}9=C Ŵ< ŴT=t1hZ:Th T]jEPh43pVu6u95}=}]U <u ΋} ET u֋UT} E< u95p}9=u1}?u6u95p}?}9=EUEu܋} Nj\ ։\u95~}9=~u ht 2M |=hn.Rjhh45nd h]jEPh4njhh4n(jhth4mjhh4m h]jEPh4m$jhh4mjhh4mjh2Mh4m2M h]$jEPh4imjh2Mh4Xmjh|h4Gm$Sdh=2M 1hPS=2M}9=hPjhh4lj52MPh4lj=H3MPh4l(j53MPh4glR }9=hh(PR1e[^_]Ð????UVS2M2M 2M2M 2MH3M L3M2M 2MŨ3M Ŭ3M2M 2M2MH 2M2MEtS2MH3ML3MP3MT3Mͨ3Mͬ3MͰ3Mʹ3M =ء2M 2M2M 2M2M 2MP3M T3M2M 2MŰ3M Ŵ3M3Mt&txEtءtx2M%2M t-2M2Mt2M 2Mͨ3Mt+txͨ3MEtءtx2M2M$2M t2M2MÈ@r2M9=ƃ5| 9 ƃ5H3M2MtK2M2M2M2MH3ML3M2M2Mͨ3Mͬ3M2M2M2M$2MÈ@D=u%2M9u$2MP3M$H3M5ͨ3MͰ3M%%$ͨ3M$ͨ3M$Ͱ3M5ͨ3Mͬ3M EEtLtEt  E~:Et  Et&%%P5R Z b j 5EE   H3M2MEtU2M2M2M  2M ؃=|u'|7=u)91e[^]ÐUWVSEEu)$} ?} 9= := O= ,0} 91U ,,9~,E@m,=} 9,U  9~ރ= 7 9}= },0} 9 ?}=}UE ,,9 ~΋} 9 <}=}UE, ,9 ~9/,0} 91U ,,9~,E@t =u,=} 9,U  9~,E0$E $ ƉL }9= 1e[^_]ÐUWVSEEu)Ƌ} ?G=TXM M<9 <~=<O=P\`M 4949T+<UА4\\494~\E@\=D} 4944T+<UА4D 494~ރ=PkLLP898T+<EE\`M M49 4GT+8EEU4E4 \\4}9=4~ˋM M49 4ET+8EEU4E4\ ,4}9=4~898\`M 4948T+<UЉ4\\494~\E@t =L}\=D} 4944T+<UА4D 494~\E8XT+<EX ƉL<M9 <1e[^_](' MAXIMUM SIZE:',I5)(' EMAT')(6E13.6)(' EVEC')(6F12.6)(' LAGRANGIAN MULTIPLIER (ERROR) =' ,F13.6)DEBUGPULAYư>UWVS}(]X]uuMM] ]uu9(t=( j hhhy7 ],;u@| =| 9 } = t#h@jh h4\CM$] u,*M$9 ~] 9 t u M H| =|  9= ; H ]  uMщƋ\\ 9= ~h8uV ]DPuuVMMQh@]S5 MDP]SuV輋M$ A ]$; (9=   uD  Dh| ]DP H| DP Ћu M щ\\  9= @u M5| ]0  D4 u$> 9= YM$ M 9 1  ]  u95 ~ 9= ~= h.='@ M 9 rhBf==  9= 6j  ]Ph4>Y  9= ~? u95 ~ =  9= e} =   ]4É4\t4` M9 ~ 9= ~5  ]$] 9 Wu$> 9= /  M  9= ~ ]9 ~h h hd1  EtEt , È@ru,M$9]$ ; 9= ,E E\  9= ~׃= hV ;=hj;u$> 9= 1j  Ph4V  9= ~Y=h~:j \Ph4V.==|  9=    H ]$] 9 8   u    M9 ~ȡ ] Ë T 9= Q1e[^_]Ð _BUWVSu<:0@yE>MA?] ۉ M M 9 S]  = < toDDMbP?TD|-|DD-D --9|}KTD|-|~--NjL  --9|}Ӄ=DtS/<.h^jhܢh/<.%= pmu=.vu>tnDDMbP?TD|-|DD-D&--9|}KTD|-|~--NjL& &--9|}hh$hDhdh`PPTPXPhFh;h&.[,hAhFh;h&VTu>K=t2hjh.h ,hh w=pui|-|~A( -A-   -9|}p.9|DDÈ@r9أLDÈ@r!=-uh==pDthhjhDh*jhLDh*Th  h hLhKU$jhB0h _ShAhcru=Dt"h&ShFh;r u=-t,GPh;h`hhDhdudDE@t:+-P $ȣ% @,.ugH0pm,.L=D%TDÈ@rPDX DDuÈ@rɡ(4M,4MdhÈ@r Eݕ\(4MtD=.?LDE@t]tDDEtDEt,DD؃=--È@r -E<--DDTD|-|~--NjL  --9|}--؃=qm qmE@=DD=-LqmX-Dž|-B-9-~--|-|~5-l pd h--9|}̋ -LPlp=-|-|~gqm%L-l$dݕdt ݅dE--9|}؃=h.j0h O-Dž|-B-9-~--|-|~5-l pd h--9|}̋ -LPlp=-|-|~cL%qm-l$dݕdt ݅dEtQ--9|}؃=VhG-j1h:hh).-)1҃=.~S`DDÈ@r DEtLDD@u-.؃=4.u!=|D9.LEthEt2LhthLh(LDEtpEt/DptDH=Dtjhjh.h#jhLDh"jhDh"(jhLh"jhDh"C EEEEP8EEEPjhljP]S]EEEEEEP,h5|u|tڃ=DtLPTX=.~~=Dtu=-tl5+5|x Lݝdhh0hPhphhLh dPh-|Phh̛0-=--=DtS©<.h&&jhsh-!<.%g]E9E5Eg@gE]Ӌ]#Šqm=gt E Phqm8u6uE95E:UEEE]Ӌ]duE]9E~Nj5Eg@gE] Ӊ ŠqmL ŤqmEu95E =gtBE Phqmmg]E9Eu6uE95E9UEEE]Ӌ]duE]9E~Eu95E~g]E9E5Eg@gE]Ӌ]Šqm=gtGE Phqmrt5`ut95t%=܈mЈmt9t@E䐋m]ءԈmt95muܡ؈mt9tttM t EUtt m]m tm tut=t~t]9t{tu95tBt9=tt]9t5Eg@gE] Ӊ ŠqmL ŤqmEu95E];5guE95EEڋg@gEu֋u&Šqm=gt+E PhqmVt`]t9t(5܈muءЈmt9t @=mԈmt9m]؈mt9tttUtEtu֋u$ơt mm tm t]t=t~tu95ttt9=t>t]9ttu95tEڋg@gEu ։ ŠqmL ŤqmE]9E =gtbE Phqmt5`ut95t܈m]Јmt9t@E=mԈmt95muء؈mt9ttt@EܐtMыEm t]m tm tEt=t~tu95txt9=tJt]9ttu95tg]E9E]u>t9=t4UtEt]$Et9=t~Eu95E~1e[^_]ÐC.I.GNORMNOTHPRECLINMIN@333333?-C6?@{Gz??-q=U8WVSu }]]ԋEE؋9(>Ejhhhpu 9tEẸjhhh7EЃtOjhhhEhEPhUt xx?ĀMbP?jhhhu??F?x];E@{G@ z?x{G|z?F?-C6 ?hĀ>jhhhEЃtƠ>x(\X@?jhhhsEЃÈ]Ј؃(EE}~0E؋؋L0 49]}EE}~hEU@UÈ@r@@@t@9E}5];u$hhuhWhE؃PWW1ҋE 8u ];ЉPWF? VÈ@rWhlWX\VEE}~-E 0E9]}hhuhhhE؃EPNhÈ@rhXtX؋]ShHVhȀEPhhhh$=Pi ;~EV]UEE$%t)#t 1ҋ];utEttE VEt#`(!`(]]}~*] 0]9E}hhuhWh]؃]SPhÈ@r hXt Xt+]ShHVhȀEPhhhW{$1ҋ];utEWė=hjhhjhh%]jEPhp(jhh\jhhK%]jEPh,$jhhjhh%]jEPh$`xEp}/%%t% t UEtEt!E t  t %5tE؋ `ͨըEt  (%0EtEt&È@hhe~t%0ȗEtȗEt!SȗÈ@r4hhȗȗ5 (0$U( EtEtEt E8g=~]9(] 0]9~؋WhhuhWhU؃RUVUhÈ@rhXt Xt(EPhHVhȀRhhhW肻$1ҋ];utE=vhj`]ЁShj`EPh`ݨ%]jEPhg(j(]ЁShEj(EPh((ݨ%]jEPh$j]ЁShjEPhݨ%]jEPh$jVhjWh%]j]She$'UEtEt Et E8{V04Etr(È@rըEtF`È@r"tըEtء ء`N OŨ Ŭ( Et (` (Et `(( Et (pp9E] %UEt0Et%E0È@r ] EPVhH]؃ShȀhhWh荷1Et =Pt]tOÈ@r?]]}~!]9E}1e[^_]?+=?Y@?U WVS} ?}G}])É]}}dHz>]ԗ9ԗ ԗ}ϋTPT]ؗ9ؗNΐؗ)Eؗԗ} lj ը+L լ+ؗ]9ؗ~ԗ}9=ԗdЗЗ]]ԗ9ԗa}?}ؗ9=ؗ*ؗ9ԗ藪엪 5ܗ95ܗj]ԗ]}=ؗ}ܗEЋ] É L Eܗ É XL \ܗ95ܗ~5`$95$T$@LT $(,04ܗ9Wܗ X  ((X00ܗ9 ܗ~ 0 ((藪藪0 ( 0$95$藪-%(@E#@5((( È@r%((%(@((5ܗ95ܗ}=ԗ}M ؗ@Uܗܗ( @ X]Ӊܗ ( Xܗ95ܗ~ؗ}9=ؗԗ]9ԗǪǪ}?}ԗ9=ԗ`]ؗ}9=ؗM ԗؗ@HP䗪Ɖܗ9*ܗ]ܗ95ܗ~ǪǪؗ}9=ؗoԗ]9ԗ6È@rЗ99h_jhЗhfjhǪhUh. }?}ԗ9=ԗ]]ؗ9ؗ504ܗ95ܗUؗ) ܗEԗܗը+} 00ܗ95ܗ~0ȡؗ] ؗ}9=ؗQԗ Ř Ŝԗ]9ԗ}?}ԗ9=ԗ䗪Y@]]ԗؗ9M ؗ͘Et͘͜䗪 ؗ}9=ؗ~ԗ ] Ř Ӌ ŜL Ř Ŝ 䗪 ՘ Ř ՜ Ŝ 䗪՘ ՜=}ؗ9=ؗp] ]u5ԗUؗ}׋L 䗪ؗ lj ׋LL 䗪ljLؗ]9ؗ~ԗ}9=ԗw]]ԗ9ԗ䗪=`}$9=$M ԗ$@LT(,Ɖܗ9*ܗ]((ܗ95ܗ~($ ($}9=$W 5`]8985`ؗ95ؗ>ؗEtܗؗ95ؗ~‹ܗ8  Ÿż4 Et8]98) 8h'jhh.=8}ܗ9=ܗzjܗ4`HEPhjܗ4Phj=ܗPh$ܗ]9ܗ~ԗ}9=ԗ>hZ] Sh}WEP]}P%]]ԗ9ԗ ԗ}PTωT]ؗ9ؗY}=ԗ})Ѝ4Uؗؗ] Ũ+ Ӌ Ŭ+Lؗ}9=ؗ~ԗ]9ԗY1e[^_]Ð(' EXIT DUE TO SMALL PROJECTED STEP')(' F/FLAST',F13.6)(' EXIT AS STEP IS ABSOLUTELY SMALL ')(' EXIT DUE TO HAVING REACHED BOTTOM')LINMIN?@|=V瞯<T?@?ףp= ??UWVSu uEEu u(9(((HȪLȪeA Ȫ$Ȫ?hhhhߪPhT>jhhhߪf %Ȫ0{G4z?{Gzt?@Ȫ-CDȪ6*?ު t  HȪdyLȪ=u>Ǫ9=Ǫ]HȪǪuUUÈ@rHȪt HȪǪ9=Ǫ~HȪ ȪPȪ5HȪ5 ȪHȪuV(,<ȪuVȪ ȪuV8<ުު ȪުHȪÈ@r ު؋5ުު5Ȫ ȪE8Ǫ9=Ǫ7Ȫ5ǪE  ȪEǪ9=Ǫ~h]Shu(VhEEP蓿uVSSz@$VhǪhȪhӪEPhXȪhߪhh@u>Ǫ$9=Ǫ+ǪuƋL`Ȫ dȪǪ9=Ǫ~8@Et>ުߪǪߪ8ȪǪ9=Ǫ,ǪuƋL`Ȫ dȪǪ9=Ǫ~Ǫ(t <Ȫ04MH= }{hjhުhjh8hjhުh(jh@hjhߪhjhHh$?ުǪǪ9=Ǫ HȪ HȪު%ߪȪߪ%ުǪު%ުǪD@uȪ#B Ȫ;D@uǪ#B Ǫ;D@uǪ#B Ǫ;8 Ȫ@ ǪH Ǫ5Ȫ 5Ǫ 5Ǫ Ȫ8%@5ǪުުǪEtk؋ 8ȪǪ00Et ު ު ߪުȪȪ%`ȪȪǪȪ%`ȪȪtءǪު%`Ȫ%HȪ1E@8Ȫު%`ȪHȪ(ȪȪt(ȪEt(ȪEt)(Ȫt(Ȫ,ȪȪȪȪ`ȪȪ=Ǫ~^Ȫ PȪUEt@ȪEt-E@Ȫt=Ȫh&Ȫ`ȪȪEǪ9Ǫ7Ȫ5ǪE  ȪEǪ9Ǫ~ʋ5ǪǪ50Ȫ4Ȫh]ShE(PhuuV˸EPSSsǪ$t3uVhǪhȪhӪEPhXȪhߪhhǪ$uǪ9Ǫ+ǪuƋL`Ȫ dȪǪ9Ǫ~Ǫ(t <Ȫ04M= hjǪEުPhj5Ǫu0VhjߪEުPh(j5ߪu0Vhj8ȪEުPhj58Ȫu0Vhh$jhȪhTjhǪhCE$5ߪު ުUMEEt]EEEǪު ުUMȪtEEt E eEtH Ǫ8Ȫ$0Ǫ$0ߪ 0È@/=Ȫt1h"Ǫ50Ȫ]jEPhh=<ȪǪ50ȪaȪ`ȪȪ%`ȪUtEt P0t6 P0Et=Ȫ|h6Ǫ%8UtǪ%@ttǪ%HtXÈ@r X(%`X`t%=ȪhJNȪ Ȫ`ȪdȪȪ8ȪުEtyߪުÈ@rǪ0EtIǪުÈ@r%ުtǪ0Etء8Ȫ ءǪȪ Ȫު ުǪ Ǫ0 4ߪ 8ȪުުEtǪ ߪ8ȪǪ ߪުުEtǪ Ǫߪߪ 8ȪުުEtǪ ߪ8ȪǪ9=Ǫ%uVhȪhǪEPhӪhߪhXȪhǪh u>Ǫ9=Ǫ,Ǫu`Ȫ dȪƉLǪ9=Ǫ~ՋE5ǪǪ0PE5Ȫ Ȫ0PȪÈ@rCȪȪu>Ǫ9=ǪǪuǪ9=Ǫ~E5Ȫ Ȫ0P1e[^_]UUM 8%uWpZh lhwhlwlh9l%](/,10X,A) MERS EXPANDED POLYMER UNIT CELLUWVSuutjhhRhNEhEPh$}E Emm gE}~*< gcu  gd9E}֋E Phqmo gE}~*< gdu  gc9E}֋ gggg5Fu}Ptt gt= g9==t9Yj j DE MPtDE MPt gH9tX tg ggg ggg ggt g gjj.MPt.MP8t@E졜@M um=~9={=ur gg gg gg ggg ggg ggg9E5 gu}95 g5|x|x=Gx955|u=t 9|Fggu4ggPg g gHg9=~=9E gRu֡t@ƋH X$JZ H(X,JZH0X4JZ g5g9g~ g=~ءg@5 gN4Ōgg@Őgg5 gN4ŌggŐgg5 gN4ŌggŐgg gՌggŐgg gՌggŐgg5 gF4ŌggŐggc gkjjhX.MP_jjhXH.MPCg5N4g54ggՌggŐg?g hqmhhghghghE P [EȋPmP mPmPmPmPmg g@4Őqm<Ŕqm4زg<ܲgg g@4Řqm<Ŝqm4g9=3U]D9=~؋u>9=]]u5uܐ] 9 Qu5uԋ]]؋UEuƋu؋] u9 ~9=~]91e[^_]ÐU(WVSU} ?}])É]}})lj}U])É]U9} 7953U]D95~؋}795]]} 9 Y]]؋EEܐUE}Nj}܋] }9 ~95~]91e[^_]ÐU(WVS]]M)щM] ]})NjMM])Ӊ]M M9 ] 3950UD95~ۋM195]]M M] ]9KM M܋UE]Ë]܋M ]9~95~M9 1e[^_]Uu6u95|uƋL I9 * 9 ~֋55u95~1e[^_]Ð(' INITIAL EIGENVALUES')(5F12.6)(//10X,'NUMBER OF ELECTRONS IN C.I. =',F5.1)(///10X,A)(10X,A)(//10X,'EIGENVECTORS',/)(6F12.6)(///10X,'TWO-ELECTRON J-INTEGRALS',/)(10F10.4)(///10X,'TWO-ELECTRON K-INTEGRALS',/)(' MICROSTATES READ IN')(A)(20I6)(/,'NUMBER OF ELECTRONS IN C.I. REDEFINED TO:',I4,/)(/10X,'IMPOSSIBLE VALUE OF DELTA S')(//10X,'C.I. IS OF SIZE LESS THAN ROOT SPECIFIED')(10X,'MODIFY SIZE OF C.I. OR ROOT NUMBER')(A,I4,A,I4)(/,' CONFIGURATIONS CONSIDERED IN C.I. ',/ ' M.O. NUMBER : ',10I4)(' ENERGY')(/10X,I4,6X,10I4)(6X,F10.4,4X,10I4)(//,' C.I. MATRIX')(' (OUTPUT HAS BEEN TRUNCATED)')(//,' DIAGONAL OF C.I. MATRIX')(5F13.6)(//20X,'STATE VECTORS',//)(//10X,'THE STATE REQUIRED IS NOT PRESENT IN THE')(10X, ' SET OF CONFIGURATIONS AVAILABLE')(/ 4X,'NUMBER OF STATES ACCESSIBLE USING CURRENT KEY-WORDS',/)((24X,A8,I4))(' ESR SPECIFIED FOR AN EVEN-ELECTRON SYSTEM')(//,' MICROSTATE CONTRIBUTIONS TO ', 'STATE EIGENFUNCTION',I3)(/,' SPIN DENSITIES FROM EACH M.O., ENERGY:' ,F7.3)(' ATOM',I4,' SPIN DENSITY ',5F10.7)(' ATOM',I4,' SPIN DENSITY ',F10.7,30X,F10.7)GEO-OKESRDEBUGMECILARGEC.I.=(C.I.=EXCIROOTSINGBIRADDOUBTRIPQUARQUINSEXT MSDEGENERATE ENERGY LEVELS DETECTED IN MECISOME OF THESE LEVELS WOULD BE TREATED BY MECI,WHILE OTHERS WOULD NOT. THIS WOULD RESULT INNON-REPRODUCIBLE ELECTRONIC ENERGIES. JOB STOPPED. TO CONTINUE, SPECIFY "GEO-OK"MICROSMICRO01 SIZE OF C.I.: ROOT REQUIRED: SPIN DENSITIES FROM EACH ATOMIC ORBITAL S PX PY PZ TOTALףp= ??qh??@?@z??U@WVS=}G}} )lj}؋EE܋=9=((,@jhh:hЋEăEăjhh:h褋EăEă(jhh:hxEăEăjhh:hLEăЉ1Ƀ=tȉ jhh:h EăEăT cjhh:h֊Eăjhh:h貊Eh]Sh腕}E EmT mjhh:hlE,hSh?}E EmJpm }jhh:htKjhh:hEhEPhԔ}E EmJpm=+==Jpjhh:h蚉t jhh:hst.hhh?}E Emm =T cu\@JpJ + JpAM)ЉE9~ME}6*+T @j<tE9E|2hl?9E}ϡE@9E|3r<h9E}ءJpHE@9E|2hl9E}jhh:h襇jhh:h荇ƃ jhh:hrEÃEăjhh:hBEăEăjhh:hEăEăjhh:hEăEăjhh:h辆EăEăjhh:h蒆EăEăjhh:hfEģtSjhh:hAEhEPhz<}E Emm;=u =t =u =t  $࿃=t $=t $?=t $@=t $@=t $@=t $!@JpE}~(h9E}X r<X }E Em4m+4@Jp1Ƀ=u= pmu=t 1҅t =ЉP JpE}~BJp@=E܋ Ћ\ =9}}1҃=(t = pmЉ=P h  蝏h4JpE}~1jEPhۨ =9}}BhH蠌jhX h觨"=e=JpXJp}D$]]Et<]EtuE<Et^JpJp=Jp=JpED$Et<Et"<È@h\j)h:hǧBhp蠋j.h;h觧 h}j-h?;h脧h]j%hm;hd ܍h:j-h;hA輍jh;Ь=P h葍E}~yhԊ=Jp}9= ȋLHMLhM9E}ϋ9t5X h#jhh*襃}9=,4@‰==4)=)r<W $ =t#h茀jh h蓜}hYjh; Jp)Ћp p Uċp Й}ĉÉH=Jp)׋p p Uċp Й}ĉ L=H=Jp=t#hjhJph辛9hHhhJphhPhLhhJphhP޻HE(9LE}JpU9l=4ӡ ʋ=}ϋ,LHM= , LhM9~9E_E9.JpHL  JpE9 h  =}=<x h h  JpE=G=9}|zѐǍ<}x$x h h  =9}}E9JpE}~PhJphhPhMPPHMR[% aq9E}Jp9pYU}~CaqÈ@r9E}9JpJpE9U@ JpU9n= Ӑ=ϋLHMLHM=ȋjhh-(n9E 9EEȍe[^_]UWVSu }}}}}}F=Jp} 9=   Jp 9 g =  x $x h   9 ~ Jp}% } h=  x h hJp= G= 9d=  x$x h h 9 ~ }9= wJp 9 LhJphEP PhMPPHMRI &}ǃ 9 ~1e[^_]ÐUWVSE} }uu E9=}9=u uD  }?} 9= p5u=}萋 EЍULHM+LHMy LhM+LhMy  u95 ~  lCM9lCMo= u0}WPhMPPHMRPhMPPHMR|= u;}WPhMPPHMRPhMPPHMRp9}WPhMPPHMRPhMPPHMR襫 uƃ= u3}WPHMPPhMPPHMR]:= u?}WPhMPPhMPPHMR uƃ }uދLljL}9=5N4}9=:1e[^_]ÐU8WVS} ?}G}u)Ɖu}}u)Ɖu=Jp}G}u)Ɖu}} 9= U  hu֋= O} 9= 3E  uD }9= ~ u95 v=Jp} 9= 5 u 95 uԋ= }ȋ uԋlCM9lCMx  =Jp} 9= a5 uЋ EULHM+LHMy  LhM+LhMy  }9= ~  = $Jp 9 85 UȋLHM9LHMu 9 ~֋E LhM Jp= G= 9O5 u̡ U E̋LHM9LHMu  LhM  9 ~M  }Jp Jp $)Ҹ)P$ɋu= +Jp 9 7= UȋLhM9LhMu 9 ~ Jp5 F5 9P= }̐ U E̋LhM9LhMu  LHMУ  9 ~E  LHM M  uJp Jp$)Ҹ)P$ɋ}lJp 9 SU  E 4LHM4LhM}JpP $u 9 ~ }9= V u95 =Jp} 9= v5 Nu 95 I}= }ȐU E  u Ƌ\ ։\ }9= ~ u95 ~hJp}uPhJp}uP} WJp@EuDP5 ?} 9= 5 u 95    Jp 9 KU  Jp E }׋}    9 ~ ; ; u95 U }9=  1e[^_](' THE HAMILTONIAN REQUESTED IS NOT AVAILABLE IN' ,' THIS PROGRAM')(///,A)(//10X,'**** MAX. NUMBER OF ORBITALS:',I4,/ 10X,'NUMBER OF ORBITALS IN SYSTEM:',I4)(//10X,'**** MAX. NUMBER OF TWO-ELECTRON INTEGRALS:',I8,/ 10X,'NUMBER OF TWO ELECTRON INTEGRALS IN SYSTEM:', I8)(//10X,'C.I. NOT ALLOWED WITH UHF ')(//10X,'TRIPLET SPECIFIED WITH ODD NUMBER', ' OF ELECTRONS, CORRECT FAULT ')(//' TRIPLET STATE CALCULATION')(//10X,'QUARTET SPECIFIED WITH EVEN NUMBER', ' OF ELECTRONS, CORRECT FAULT ')(//' QUARTET STATE CALCULATION')(//10X,'QUINTET SPECIFIED WITH ODD NUMBER', ' OF ELECTRONS, CORRECT FAULT ')(//' QUINTET STATE CALCULATION')(//10X,'SEXTET SPECIFIED WITH EVEN NUMBER', ' OF ELECTRONS, CORRECT FAULT ')(//' SEXTET STATE CALCULATION')(//10X,'UHF CALCULATION, NO. OF ALPHA ELECTRONS =',I 3,/27X,'NO. OF BETA ELECTRONS =',I3)(//10X,'SYSTEM SPECIFIED WITH ODD NUMBER', ' OF ELECTRONS, CORRECT FAULT ')(//' SYSTEM IS A BIRADICAL')(//' EXCITED STATE CALCULATION')(' IMPOSSIBLE NUMBER OF OPEN SHELL ELECTR ONS')(A)(' THERE ARE',I3,' DOUBLY FILLED LEVELS')(//10X,'RHF CALCULATION, NO. OF ', 'DOUBLY OCCUPIED LEVELS =',I3)(/27X,'NO. OF SINGLY OCCUPIED LEVELS =',I3)(/27X,'NO. OF LEVELS WITH OCCUPANCY',F6.3,' =',I3)(//,' NUMBER OF OPEN-SHELLS ALLOWED IN C.I. IS LESS ' /' THAN THAT SPECIFIED BY OTHER KEYWORDS')(A,I2,2A)(//10X,' INTERATOMIC DISTANCES')(//10X,' MAXIMUM NUMBER OF ATOMIC ORBITALS EXCEEDED')( 10X,' MAXIMUM ALLOWED =',I4)MOLDATPM3MINDOUHFAM1CHARGE S1978SI1978FORCE A SINGLE ATOM HAS NO VIBRATIONAL MODESTRIPEXCIBIRADC.I.QUARQUINSEXTOPEN( NUMBER OF DOUBLY FILLED PLUS PARTLY FILLED LEVELS GREATER THAN TOTAL NUMBER OF ORBITALS.C.I.=( MSC.I.= SPECIFIED SPIN COMPONENT NOT SPANNED BY ACTIVE SPACEROOTROOT=1NOANCIANALYT KEYWORD 'ANALYT' CANNOT BE USED HERE: ANALYICAL C.I. DERIVATIVES MUST USE FINITE DIFFERENCES TO CORRECT, REMOVE KEYWORD 'ANALYT' OR ADD 'NOANCI'MMOK MOLECULAR MECHANICS CORRECTION APPLIED TO PEPTIDELINKAGENOMM THERE ARE PEPTIDE LINKAGES IDENTIFIED IN THIS SYSTEM IF YOU WANT MM CORRECTION TO THE CONH BARRIER, ADD THE KEY-WORD "MMOK" THIS SYSTEM CONTAINS -HNCO- GROUPS. YOU MUST SPECIFY "NOMM" OR "MMOK" REGARDING MOLECULAR MECHANICS CORRECTIONNOINTERGEO-OKV-7@?-C6?qh??@|=??@33??U0WVSPD@u;  ' 'H L = k~  H L' ' = k~jhhHyh|KEԃEԃ jhhOyhPKEԃEԃhjhhSyh$KEԃEԃjhhYyhJEԃEԃ`jhh]yhJEԃ=1҅u =hЉ0jhhayhJ t.hh hKU}E Emm P$ 0pm4pmX\`}?q=0Ȯ̮ =u!  hM lM Ŷ ź    ` df j Ÿ żŮ Ų ň+ Ō+ + +^ b 8+ <+ž §    p tn r  Ʊ ʱ   " Ŗ$ Ś$v z H+ L+λ һ Š+ Ť+& * + +~ ł P+ T+ Ũ+ Ŭ+. 2    ņ Ŋņ Ŋ .  2 6 :  Ŏ Œ 6 : = kr6=h    ))), , @DvM zM n n $ = ~ v# z#hM lMF J  Ş Ţ ` d Ÿ ż> B ň+ Ō+Ŗ Ś + + 8+ <+N R  Ŧ Ū p t   V Z  Ů Ų Ŗ$ Ś$ H+ L+^ bŠ+ Ť+Ŷ ź+ +   P+ T+f jŨ+ Ŭ+ž   n rņ Ŋ .  2     " 6 : = k    ))) @D& * $ = ~ m mhM lM0 0 .4 24` dņ7 Ŋ7Ÿ ż& &ň+ Ō+&* **+ +~- ł-8+ <+: : 6> :>p tŎA ŒA D D >H BHŖ$ Ś$ŖK ŚKH+ L+N NŠ+ Ť+FR JR+ +ŞU ŢUP+ T+X XŨ+ Ŭ+N\ R\  b cņ ŊŦ_ Ū_.  2 Vf Zf Ůi Ųi6 : = kjjhhyh p@D[jjhoyh oHLZE  9 jh H@E PhZ@E ‹<8= < jPjP HEԍ<fpW Eԍ<fpW;ojPjP HEԍ<fpW HEԍ<fpWo   ` d` dŸ żݸ ݼň+ Ō+݈+ ݌++ ++ +8+ <+8+ <+  p tp t    Ŗ$ Ś$ݖ$ ݚ$H+ L+H+ L+Š+ Ť+ݠ+ ݤ++ ++ +P+ T+P+ T+Ũ+ Ŭ+ݨ+ ݬ+  j|E@t  ء ņj|E@t ņء . j|E@t . ء j|E@t ء 6j|E@t 6 E9 y=p = F= 9  "ň+ Ō+Ů Ų+ + Ŗ$ Ś$~ ł' 'Ş Ţ .  2 ` d. 2    ņ Ŋņ Ŋ .  2 6 :  Ŏ Œ 6 : = r|+thD^Gjhvyrf  gE9* < gc< gk`` g``@` ` 0pm'0pmX͖$X ͖ 8 H <8 u&<8 u=`< `=, ݈+ ݌+p p9@ U 9CމӁ= ,8 + +p p 9 ~9tU@ U 985 Ӑ 8+ <+p p 9 ~ѡ@}9==`uLjhhwyh8t/h!Bj,h}yhD(^DjhvycE8tkrz| X-0pm0pm`=,~@h.AjhHhD]jhhD]&Djhvy:c$`+H @ ȍҍ J H dF~@hB!AjhLhD(]jhdhD]Cjhvyb$jhhyhe7EԃEԃ jhhyh97Eԃ= 1ۅujhhyh 7t jhhyh6t'=`thV7@Bjhvya | È@r}E Em$Ym =}ԉ}U9}ʉ=`!?= tM9t#hjM?Ajhvy` #}?th~"?A jhhyh5tSE9u!h>nAjhvy` !}?th>EA jhhyh5tTE9t!hk>@jhvy` "}?thB>@jhhyh4tSE9u h=@jhvy_ !}?th=e@+}?3h =jhhDYjhhDY@ = u= u = $9th=?jhvy^ E8tQ= th2<{?= thF<`?= thZ<E? %$9t jhhyh2t.}?thn@<> jhhyh2t.E8th;> jhhyhS2t.}?th;=> jhhyh2 tdhh h<}E Em m= }hEPh<}E Emm==Ћ=)lj== 9С  $9 %9th:&=jhvy:\  )9}RhA:j2hyhDHV<h!:j'hzhD(V <jhvy[= E8Dh9jhhDUS<}?h9jhhDU$<?=t`Et|Et:|È@r#h09jhhD7U;E8tx=toEt|EtF|t4h"8jhhDTjhhDT2;jhh/zh/jhh/zh.Ejhh/zh.E hEPh9]hEPh9m}E Em m9 }h67q:jhvyY jhhyhD.t-=u$ @==jhh6zh- tVjhh6zh-EhEPh8|}E Em mjhhyhv-jhhyh^-à ~  jhhyh5-jhhyh-à ~  = =`cjhh/zh,jhh/zh,Eh]Sh7}E Emmjhh/zhi,E,hSh<7}E Em m xjhh:zh,tKjhh:zh,EhEPh6}E Em m+ =cucB H)U+ @EU9~EE }  +@ + |P$+P $t t |}E Emm@  )щ  |9 |9 }/hJ3j5h@zhDOU6jhvyiU1ۡ9}-|E@tD@u$jhhyh)t 1jhhyh)u:jhhvzh)t"jhh{zh)u = t  jhhzhN)jhhzh-)tl= tch^CWWhrt2j'hzhD{Nj7hzhDjN j4hzhDVN4jhvyS|  `E } ` +@@|P$(Ֆ (%  @ 0M 9U|5  hp lp 9E}ˡE0@ 9E|2 hplp 9E} 9Eh hqmV  Y@ `E } U }Ӎ[4  R݆ ܠ ݆ ܠ ݆ ܠ + +È@rA9 t9<`f~ <`f%48+ +   9E; 9Eqmqmjhh]yh%t qmjhhOyh%t qmjhhSyh%t qm`E } <``E }e <`< 9}ډ4  )щ 8=4O=4M|+E=`} 9=  E܉]؋ <` 9}ډ<  )щ @=<O=<M|+E)=`} 9=  ]Ћ <` 9}щ D  + D HDHD‰M|+E{5` 95 _ 9 :9 .9 "9 ~ L  )щ P=LO=LM|+Eqm=qm}ԋE܉Ppm=qm}ԋE؉Tpm=qm}ԋEЉXpm=qm}ԉ\pmqmqmEԋ}܉jhh[|h8 u!h)*,h`h+W | È@rqjhhc|huThA)jh4hDHEjh8hD7Ejh hD&E(+jhvyJ= u 1Th(jh`hDDjhhDDjhhDD(jh ghDD&+h&(E }~2j EpPhDcD  = 9}}*h:((E }~2j EhpPhDD  = 9}}n*1?hN'Y*hb'jhHhDC9*jhvyMI1e[^_]Ð(10F8.4)U WVSu u]u)Ɖu]]l9l !5`u95j}=l@Ep9`]u95p]䡌9@t9p9t~t|pt+||H|xtu]u ֋]   t9 tvu95'p]9pu95l ] Ŕlu95l7h|a%]]l9l3j5lPhx=A l]9l~'1e[^_](10X,' MOPAC - A GENERAL MOLECULAR ORBITAL PACKAGE',/ ,10X,' ORIGINAL VERSION WRITTEN IN 1983')(10X,' BY JAMES J. P. STEWART AT THE',/ ,10X,' UNIVERSITY OF TEXAS AT AUSTIN',/ ,10X,' AUSTIN, TEXAS, 78712')(10X,' MODIFIED TO DO ESP CALCULATIONS BY' ,10X,' BRENT H. BESLER AND K. M. MERZ JR. 1989')(A)(//,A)(//,10X,A)( 10X,A)(///,' TOTAL CPU TIME: ',F16.2,' SECONDS')(/,' == MOPAC DONE ==')FOR006NEWAUTHOR0SCF GEOMETRY IN MOPAC Z-MATRIX FORMAT AIGOUT GEOMETRY IN GAUSSIAN Z-MATRIX FORMATEPS=EXTERNALRESTART1SCF1SCF SPECIFIED WITH PATH. THIS PAIR OFOPTIONS IS NOT ALLOWEDGRADSADDLESTEP1STEPPOINTFORCEIRC=THERM DRC IRCNLLSQSIGMA EF TSGEO-OK EIGENVECTOR FOLLOWING IS NOT RECOMMENDED WHEN MORE THAN 3N-6 COORDINATES ARE TO BE OPTIMIZED TO CONTINUE, SPECIFY 'GEO-OK'POLAR ESPV-7@USuEEEEPSEEEPjhLjP]S]EESEEEEPGDžxDž|xPD((;K2qmqm= gjhhWht0h\ "hM "h> " jhh^hh j"hch<"hjhhhe$8hj&hh;B"hhhYmYmYmjhhh!tYmYmYmjhhh&A0pm4pm$!(!`!9!E!`!0pm'0pm$!Ŗ$$!!9!~ $!-0pm0pmjhhïh4jhh˯h=@KtJh j'hЯh: hjhh9 k <h h  pmjhhh( !g!9!)!ضܶ!9!~׃= !ttPhhh!hhزg jhhhth!KjhhhVt U#=@KtSjhh!h%tjhh&hu PGjhh,hu:jhh2hujhh7ht Ԟejhh=hnjhhBhVà thHKhHKzjhhGht;hghزgHhhhh!hhزgI RjhhMhth!hghزg˲jhhShu!jhhWhqjhh[hP gD@9g~rh(j.hbh6h<zj/hh6 hPWjhh^6jh;h!hghزg~HYmh!hghزg  pm=h |h!hK蕙jhhhPt]jhhh.t螓%K,!qmhdmjh,!ht5hxM=~1p](A80)FOR005UNKNOWNSCRATCH INPUT FILE MISSING OR EMPTYUSEEEPjhBjP]Sk]EEIEEE]S4?EEEEPJEEEEEQEEES>DžxDž|xS;DžxDž| S;hFuOjPh4!h3 u7Ju.hjPh4!h34룐DžxDž|xP\;=/h^jhYhe3jh8EEEEPoI1t]ÐU1]ÐGRAPHFOR013NEWUNFORMATTEDOLDMULLIK+=UWVS}xu|}}u u}}jhhlh ƃ5/}?t*9=*1*JЉ**t95*~Ћ}B*5`t*95*?* @ //=*O=/`//p *9*H*/5/l*95*=*d @ //`//Ӊ /9pd///u//ƋxNjd`p t/ //9/~*l9=*%5*l//9L///xDuD/l9=/~*`p t/ /*p95*C*t9=*؋u6p*95*N**xD?*uD?*p9=*~|Ph!uVVEPr>p*9=*@萋*|!t|!*p95*~/}?p*9=*+5*t*95**K///}?l*9=*T*Ju **| |!* //*l95*~*H}*u/ /ƉL*/ /ƉL*t9=**p95*=/^h/hqms7EE EPjhrjP]SĶ]EEyEE}E}dW7ttSEE EPjhrjPS^]EEEE}EW*7h jh`hL juVh< jhh+ *(=`t*9=*9j*@*/Ph  *t95*~*=*~s h =`t*9=*Uj5*Phi j=*@PhJ *t95*~ hL =`t*9=*9j*`Ph  *t95*~ȋ=`p*9=*8j*``Ph  *p95*~ȋ=`l*9=*8j*`Ph5  *l95*~ȋ`*9*0j=*`Ph  *9*~u65/h=/t*9=*4j5*EPh{  *t9=*~h$}5/t*95*4j=*EPh  *t95*~jhhhu 1}W|VEP]S*hShhhWWV蘅@/t*09*.*}Njx Nju*t9=*~**u6t*95* //=*p*9=*9p**/u/*p9=*~͋u6p=*G=*99***/u/*p9=*~*/***u/ /ƉL*t9=*uVEPr1X[^_]ÐUWVSuu)Ɖu]u )Ɖu]u)Ɖu]4;94;u>8;9=8;u54;uD;H;u<;9 <;@U<;E<;8;u֋u D;D;<;9 <;~4;8;uD; H;ƉL8;9=8;^4;u954;!1e[^_]Ð(/,A)(' SYSTEM DOES NOT APPEAR TO BE OPTIMIZABLE.',/ ,' THIS CAN HAPPEN IF (A) IT WAS OPTIMIZED TO BEGIN WITH',/ ,' OR (B) IT IS NEITHER A GROUND NOR A', ' TRANSITION STATE')RESTARTNOLOGGNORM LET GNORM HAS BEEN SET TOO LOW, RESET TO 0 .011SCF{Gz?Y@#B ;@xD _B-C6?MbP?(,* E}:Q@cA|.AU@WVSuujhhhẼẼRjhhhlẼẼ^h  u 65;L^P^?jhhhẼjhhhEhEPhL^tTjhhhu7hj.hh8# L^{GP^z? pm;-;q=;;|=;;ư>;;MbP?t;P] T] lRpRRRܪ-P] KP] u 6*)4^LRx;=Du u 65DE @Ru 65RMMM;;$^(^5;;5GG=Rh;E Ph<!5M5;EE EEP75M504ME E;}~05;Eԋ8M ;9=;Z ;;@)ǂx/ǂ|/9 ;uǂx/ǂ|/?;9=;~=;;;9Ӎ[)EȐ ;I)ЍÍǂx] ǂ|] Mx] |] 9;uǂx] ǂ|] ?;9=;~;;9E\;`;E 8;9=;55;EԋLUME\;\;;9=;~\; $^G؋M*;LRMMMD^M9t;x;=;;9=;\;`;];9u|I;@) ;x]  M-\;\;;;9E}Ρ;\; `;R R;9=;[E 8;9=;R+;R ;M;}~jR)EЍ IMȐR+;|RUЋE+E; x/|/ x/|/;;9E};9=;Yu 6u;}W;CtR;D^ H^G G\R`Ru 9~6>;9*;GG;9=;~׋E 85;5;9=; R+ ; |RR+;RR)Ѝx/ |/UM졸;GUtUEt]EtREEt@R@)|R;x/4GU G@ ;R@)|RGܲx/U܊x/\;|REȋ5R4v)݂x/5\;,^;G5\;^ \;`;x/|/R R\; `;,^ \;^ \RR,^ \R^ \;\Ru 9;@xR;9uȉuȐR+;ẸR4@)Eȍx/|/5\; `;,^ \;^; Gݚx/,^ G^ \;G;9;h;9=;\;;9E؋u 6R5:;E ; ;=;5;R R\; `;;B; R+ ; |RE E;9U|LR+;R@)ѡ;x/ ż;-\;\;;;9E}R+;R ;R)|R\;4x/ͼ; Mx;x;9D+Mu 9} MMM;Et ;%;d;5M; ;\; `;h;hM; \;;E E;}~);\; ż;ż;;;9E}סMż;%d;ż;5MM5RRMMRRE E;}~};ż; ;UMMUEt EeM;ż; ;UMERR;;9E}Mt(hPh8jhRtR#B R;RM؋Mt؋M=M~KR  ؋M5M؋Mt؋M؋M؋M؋M Ml;È@r5M؋ME E;}~/5;EԋLR R;5;9u}ѡMMRRu 6u;}~D;RRuԋƋL8M Ӑ ;I)Ѝx/ ͼ;\;\;;9=;~š;\; `;G G;;9Ef؋M Rd;RR;E;}\;`;u >;9=;B; ;I)Ѝx]  G\;\;;9=;~š;R$M؋M \;\;R RM MURR\;5d;R;;9ER5d;R;U;}א\;`;;9=;F;@) ;x]  R\;\;;9=;~С;\; `;G G;;9Ea;9RdR-hRq=UR;9U|\GUUUÈ@rE]EdRtdRdR;;9E}TRXR;ER;9E|3;G5dRUTRTR;;9E}TR dRTRRG GUM5TR]EtETR TReRRG GUM]EtETR TRe]衰REGPuV~RG;E;}U<^@^=;uȉ5;9D; ;I)Ѝx]  G<^<^;9=;~R <^<^=;Eȣ;9D; ;I)Ѝ<^ Gܨx] ݘx] ;9=;~;;9EءRTR XRG G; ;؋;; ;=;GE@tU衴;GUtEt]EtbEEtR;;G4G]G GEME]EtYEY;;G4G]G GEME]EtEE\; ;G5\;^;G5\;,^\;`;GG;E;}I)Ѝ<[ ;9^܊x] )؍,^܈x] \;,^܊x] ^܈x] d;ݚx] ݘx] ;;9E};u 9 ;[)Ѝ4,^ލ܈x/x/^܈x/ݘx/u 9rE ;9M^;@)^܈x/,^܊x/\;,^܈x/^܊x/d;ݘx/ݚx/;;9E}u 6u;}~< ;I)R ͼ;܀/ݘ/;;9E}ġRT;;u 9uT;T;E;} ;I ;I)Ѝ;x/E@Ux/UtEt]Et;EEt* ;I);x/& ;I);x/ܰx/]苐x/|/UMEUEtM E\;;Eȍ@)֍U݂x/5\;^;x/5\;,^5\; `;x/|/E 98;9uȉuȉ,^ࡼ;@)E^܈x/,^܊x/\;܈x/^܊x/d;ݘx/ݚx/;9=;~؋=;;9=;;@)Uȡ;@ ;U^܊x] )؍,^܈x] \;,^܊x] ^܈x] d;ݚx] ݘx] ;9=;~;;9E \;`;E E;}~85;EԋLUME\;\;;5;9u}\; ;;|;؋M R|;È@ZE MÈ@rgu 6u;}-;MUtEL^t;;9E}ء;;;;k;%;RP] %RP] =Rt^hjhP] h8M]jEPh8jhL;h8(R=Rh=jhMh8DRREURt]jEPh8P] T] EU &P] t]jEPh8M]؃ .Ut]jEPh8jhL;h8}=^hFjhMh8MRREURt]jEPh8P] T] EU &P] t]jEPh8MU؃ .t]jEPh8jhL;h8lR%P] X] È@P] T] lRpRRu 6u;}~.;uԋƋL8M j_@)_x] Rh\ _95_~_9_~hM 1_95_cM _9_>j_@)_x/Rh\ _9_~_95_~hM _9_0j _KPh\ _9_~1jhhhtYhM _9_0j _dmPh\ _9_~1M9h!h=gc g_9_S__4@_Šqm Ťqm^ ^_=_~_9_~hqmh`hghghgh`h_#hTfhSh jhMhPjhЋMhTpjhMhX_(jM Qh\LM _ 9_0j _8MPh\ _9_~jMQh\h  M_9_dM1_95_>j_@)_x] Rh\ _95_~_9_~ h0 ~M 1_95_cM _9_>j_@)_x/Rh\ _9_~_95_~hD M _9_0j _KPh\ _9_~;jhhhtYhX |M _9_0j _dmPh\ _9_~@Hjhl Hj_9_0j _APh\ _9_~O=t[h Hj_9_1j _FPh\A _9_~EE E]S} EE ESb 1h jh1l[^_]Ð??UWVSu u}(9 td Lj5`uo95o:o+<4Dj4 4Hjou95o~$popoo(p0p5`up95ppp@ p pp9 p$p0po0pp+ p op`UTp5$puߋT$l(lߋu ɋu9 pu$Lp0p ?UVS(GjhhhtX@hph hh@hhزgh蟫h H jh(Ghd L =(GZh oKh(hghزgh ~h(hKJ^oK=(G @K@DKPK TKŠqm Ťqm=(GHKLKGGHKLKGGPKTK G$GPKÈ@rjh5g 95 N R вgԲg@%D% вgԲg8%<% 95 ~(Gh(hghزg^PKTK04 =DK~ 00h \jh0hd cj DKHEh Phd Fh(hKH$mK5g 95 2 @ вgԲg H%L% 95 ~΃=(Gu (G(G(Gd(G@KEo0=DK~0h Ljh0hd Sj DKHEh Phd 6(G@K DK GGG% G GG%G8EtEt"J8È@r*Пԟ؟ܟ0G% G58ПG%G58؟G% GG G 5g 95  R݀8%ܠ@%݀@%ܠH%П ؟    GܨH% G   вg@%D%8%<%H%L%@%D% 95 5g 95  @вg$H%tEt 95 ~^h `5g 95 2 @ H%L% вgԲg 95 ~ΡGGGG G$GGG G$G@K@DK(G @KDK ŠqmŤqmh(hghزgLh(hK5DiK5g 95 3 @ вgԲg H%L% 95 ~(G=(Gdw1e[^]Ð(' NUMBER OF PARTICLES,',I3,' GREATER THAN NO. ', 'OF STATES,',I3)(' NUMBER OF PERMUTATIONS TOO GREAT, LIMIT 60')U`WVSEE})lj}U }9}^_@#~@?@UUUUUU?UWVSqmjjhhjhhhD ǃ=Tjhhhtjjh"hIjhh*htjjh.hh1Ľh}mhqmQ =Th쮫hhhܬhԬh̬h`h}m > hɺ\䬫h謺謫j謫@䬫̮Ph,  謫=謫~䬫=䬫~5`䬫95䬫謫䬫@\`쬫謫 @ء쬫|m ̮\\쬫=쬫~ˉ謫Šqm謫=謫~䬫95䬫a5`䬫95䬫T謫䬫@謫Šqm Ťqm|m |m謫=謫~䬫95䬫~h%踻h詻5`䬫95䬫䬫<`c<`kh$跸jhh, j䬫`HE Ph, 謫j@謫|mPh, n 謫=謫~׺䬫95䬫E=8m58m䬫95䬫謫䬫@\`쬫謫 @ء쬫Јm ̮\\쬫=쬫~ˉ謫,謫=謫~䬫95䬫_䬫58m謫95謫:䬫謫@؋, 0Јm Ԉm謫95謫~䬫=䬫~h858m䬫95䬫L謫j䬫@謫ЈmPh,  謫=謫~䬫95䬫~ pmgcg`5 g䬫95䬫䬫< gc< gk`` g g`@܀|m܀|m܀|m謫`@謫|m |mŠqm Ťqm謫=謫~䬫95䬫/`=48DH5`䬫95䬫䬫< gkt gDhMDR݀qm%ݐqmUEt4]EtLE4È@r5䬫@ŨqmU4UÈ@r44䬫@݀qm%ݐqmUEt4]EtOE4È@r5䬫@ŰqmU4UÈ@r44䬫@݀qm%ݐqmUEt4]EtOE4È@r5䬫@ŸqmU4UÈ@r44䬫95䬫g` gh0 h젫h, hĬh, hqm葦hL蓲jhĬh, (h`\jPh4h, w޳jPh讫hh4x}E Emm }E Em0m}E Em,m $}E Em<m,}E Em䮫m48䬫 6䬫HP $Ռ䬫=䬫~=,t 0ht#jhh, *jhh, jh0h, (jh,h, ohͰjhh, jhh, (jh<h, jh䮫h, h0 5=t=,t=,t =0XMMhxh|hhhhhh䮫hh(=,ubh+hP~|hЁqhnhqhuhxh|hhhhhhh<h5@5䬫95䬫䬫Ō ŐM M> MDFMÈ@r+LGP.Ah 蜱xhjhMh, jhDh, N5M]jEPh, V M](jEPh, " hxh|hhhhhh䮫hhj(=0uDhP~|hЁqhnhqhuhxh|hhhhh&0=0uDhP~|hЁqhnhqhuhxh|hhhhh0=0MMhxh|hhhhhh䮫hhq^ MM(hP~|hЁqhnhqhuhxh|hhhhh0=0=b=,uYh+hP~|hЁqhnhqhuhxh|hhhhhhh<h2r=0uj=~a=,uXh+hP~|hЁqhnhqhuhxh|hhhhhhh<h8@=0~t=,k=,tbh+hP~|hЁqhnhqhuhxh|hhhhhhh<h1@=,f MMhxh|hhhhhh䮫hhP n MM(hqhuhxh|hhhhhh,(=,MMhxh|hhhhhh䮫hh ^ MM(h+hP~|hЁqhnhqhuhxh|hhhhhhh<h9@hqhuhxh|hhhhhh,藵(=,h+hP~|hЁqhnhqhuhxh|hhhhhhh<h@hqhuhxh|hhhhhh,(=,h+hP~|hЁqhnhqhuhxh|hhhhhhh<h@hqhuhxh|hhhhhh,(䬫95䬫1e[^_]U9=u5쯫u䯫诫u9 B]Eu֋u 䯫䯫9 ~ɋE쯫䯫u 9=Y쯫u95쯫e[^_]UWVSEU})׉]u )։u]u)։u E 9 u6u95u9 CU u 9 ~E u u95U u95 "e[^_]ÐUWVS} ])É$95$O(9(,($D(9(~$95$~1e[^_]UUUUUU?UDWVSU},ǘ}u(Ƙ]$Ø} ǘ}}ǘ}}ǘ}}ǘ}==@@ L@EHh6jhMh, =踟Th ]}h }h u{A<h`hhdhhDh}mhT}W识 h}W}Wnuh )Ɖ$9 $Oʐ(9(,($D(9(~$9 $~İİİ}9} <}h }܋}h }؋=}L)lj}ԋ}})E؉})E܉}9=L}Đ}9=595 ]9 >U}׋} 9 ~‹E} 95bE}؋ ljL}9=}9=} Wh4hhDhh<h`WEh PEh P]h Sɇ(hhEh P}WhWhLSphW}W,È@r,,uh ()Ɖ$9 $Oʐ(9(,($D(9(~$9 $~hhhDh`h0}W}W|hEh PP}W}Wlv0h}W}W軅 =<.=%h*茘jhİh, 蓴jhh, 肴jh4h, q(jh,h, ]ؚh}W}WTݘ<h>jTPh, (jTPh, jhh, a=L=T}]Sh@Eh Pk=H=T}$Sh@Eh PkP P9Th`hhdhhDh}mhP}W h}W}WT@P<hRjPPh, jTPh, Ѳ(jhh, 轲8 P=P,T=T4 hf[jhh, bݘ1e[^_]ÐUWVS}?}u )Ɖ}})lj}԰ذ}?}Ȱ9=Ȱn}̰9 ̰F]ȰḚȰ̰} ԰԰̰9 ̰~Ȱ}9=Ȱ~԰e[^_]?UDWVS} ?}ԍu)Ɖu}})lj}uu})lj}uЋu)Ɖu}}؋u )Ɖu}܋})lj}]M]$9$Uu (9(-($D(9(~$}9=$~u 6uܰ95ܰ} ?}ఫ9=ఫ u 6u䰫95䰫}$谫9 谫E䰫5ܰu}=䰫}ఫE谫䰫u}u ƋU谫ఫ ܰE谫 谫9 谫~䰫}9=䰫3u$6u䰫95䰫} u$6F5谫9E䰫ܰE}$찫9찫E谫䰫EE谫䰫E찫谫u}u ƋE찫谫 }u E찫ఫ 찫9찫~谫9 谫A䰫}9=䰫u 6uċ}$?G=䰫9u$谫9 谫E䰫ܰE} u$6F5찫9E谫䰫EE谫䰫E찫谫}u} NjE찫谫 u} E찫ఫ   찫9찫~谫9 谫C䰫u95䰫Eఫܰ%% }ఫu95ఫEܰ}9=ܰu 6uܰ95ܰr=} ?}ఫ9=ఫ?UఫܰEఫܰuɋ}ఫu95ఫ~ܰ}9=ܰ~1e[^_]@?UWVSMDMċ}@ǘ}ȋM  M0]Sh9=]쯫䯫诫u$9 O]u֋u 䯫䯫9 ~‹E쯫䯫] 9=L쯫u95쯫 ,]uމ]uЋ]4u]uދu$6x)É|t)Ep)E] l쯫9쯫u$>9=x쯫䯫诫u$9 Ttu֋| 䯫䯫9 ~p쯫䯫] 9=D쯫l95쯫4]܋uމhu؋]4d]u<ދ]$`)lj\)dX)hܯ௫u 6T̯95̯]$Я9Я`5̯įȯ]$ ԯ9 ԯF\ԯЯԯd įįԯ9 ԯ~X̯Яįh ܯܯЯ95ЯI̯T9̯ܯ<u]4P]؋uމLu܋]9=쯫䯫诫u 9 W ֋ 䯫䯫9 ~쯫䯫 9=>쯫95쯫\]uމuЋ]4]uދu$6)É))]$쯫9쯫u >9=쯫䯫诫u 9 W֋ 䯫䯫9 ~쯫䯫 9=>쯫95쯫d]܋uމu؋]4]u<ދ]$)lj))ܯ௫u$6̯95̯] Я9Я5̯įȯ] ԯ9 ԯFԯЯԯ įįԯ9 ԯ~̯Яį ܯܯЯ95ЯI̯9̯ܯlu]4]؋uމu܋]9=h쯫䯫诫u$9 Wdp֋l 䯫䯫9 ~`쯫䯫t 9=>쯫\95쯫]uމXu؋]4T]܋uދu$6L)ÉPH)TD)X] @쯫9쯫u$>9=L쯫䯫诫u$9 WHT֋P 䯫䯫9 ~D쯫䯫X 9=>쯫@95쯫]uމ9=쯫䯫诫u 9 W֋ 䯫䯫9 ~쯫䯫 9=>쯫95쯫̳]uމu؋]4]܋uދu$6)É))]$쯫9쯫u >9=쯫䯫诫u 9 W֋ 䯫䯫9 ~쯫䯫 9=>쯫95쯫Գ%|%%ij%%̳%Գ](1[^_]UWVSuZ]u)Ɖu]])É]uu] )É]uu)ƉuUԋ}UЉ]؉Ű]]ܯ௫u6u̯95̯]LЯ9Яu5̯Hįȯ] ԯ9 ԯ@UԯЯHԯu įįԯ9 ԯ~E̯Яį] ܯܯЯL95ЯU̯]9̯ܯܳu]4uċ]uމ]u]9=\쯫L䯫诫u9 WXHHLd֋` 䯫䯫9 ~T쯫䯫h 9=>쯫P95쯫%ܳ%䳫쳫%] 1<[^_]?6;@ULWVSu }(?}؍])É]}})lj}]]܋})lj}]ԋ])É]}ԉ}Ћ] )É]}})lj}]ԉ]9_=}9=*,0],9|;G=$](},9}$( ($9~]]}=}UE]Ӌ] ,UEӋ} ,9 ~E  ,]ËE}9=]9}(?}̋],C9c(},?} 9= (]}}ċ}}}}]4~ AM  U E }׋}Nj ދ]$Mɋ}ϋM U E ]Ӌ]Ë}= $M(M  U E }׋}Nj ދ]$%Mɋ}ϋM U E ]Ӌ]Ë}= $%MM  U E }׋}Nj ދ]$ɋ}ϋM U E ]Ӌ]Ë}= $ɋ] }9= ]9؋}0G]8C@}(?}9=](]9EU}Nj}$ tɋ]0È@rt}0؋E ]8}t ϋTS]9Q}9=؋]0}<t ]$}(?}9=p](]9EUE}] É ׋LL}9=~]9~1e[^_]ÐUWVS]]} )lj}]M)M]494k]38958CU84E84}M׋\\8958~4}9=4~1e[^_]ÐUS]E UMEhyjSEP)z1]]UWVS} ]uMD+ M LP<LML<HH+L@9M}LMHHPTH+L@@މEMhxjSEP )y<+M<PPDE17h+jSh, GjWh, G_.jhlsM1e[^_]ÐUWVSu ]}ME`~9Mp}GMMMpH=MM@MM`+ M x`lXxMxXHd+x@9M}xMHdl|d+x@\h|hMh\P X+MXll``=ptqMhSwjhMh, 'jhMh@ &jhMh@ &(jhhh, &jhth, &w1Wh)jSh, EjVh, EjMPh, E(),jhl=K1e[^_]ÐUS]E UMEh]vjSEP&=w1]]U,WVSu6uu)Ɖuuuu)Ɖuuu} )ljuu)Ɖuuu95u6u95|u6u95u 9su5uԋUM u  E 9~U  u95EuƋEuu95u95Q1e[^_]Ðly/Т?UTWVS},?}G}u()Ɖu܋}}ȋu$)Ɖu}} )lj}uȉuċ})lj}uЋu)Ɖu}ȉ}ԋu)Ɖu}̋})lj}u u}ȉ}؋u)Ɖu]ȋM}$9=$V},(9(-($D(9(~$u95$~}u܍},)ÉM$9 $Vu,(9(-($D(9(~$}9=$~u4>wMA}4?u u4>uMM}0?}9=cu06u950=}Ĵȴu,}0?G=9|u5u]UE}׋} ĴUu֋u Ĵ9 ~M  E}ĴUu}u$} \u}9=u95},?}9=u,6u95̴д},9 yu5u]UE}׋} ̴U׋u ̴9 ~UE̴}$Nju}9=u951e[^_]?U< `D$7(1,CT==== }]Sht}W誥l]]h ] =}])É]})E4 ~ }}9=2u95U]]}=DUD]} lj ӋLL95~]9~=}9=u95?M EE] Ë}95~]9~+== }]ShtEh P === }]Sht}Wݣ]h ] =x])É|t)E4 ~ xp9=]p95ctlx=DlD]| lj ӋLL95~p9s=p9=p95Lt xl| Ë}95~p9~)== }]ShtEh P =$=D}]ShtEh P=(=D}Sht]ԁh HS迡=,=D}]ShtEh P虡=T=D}$ShtEh Ps]h h}h d `H)ljH\)dX)hT9XDD9 `59 G\d׋H 9 ~Xh D9=MT9LL}܁h P]h L}h H)ljDD)L@)P=<9=@95 HH9 KDHL׋D 9 ~@P 95O<9=-LL]h 8}h 4]ԁh =0)ÉD,)4()8$9=595 0H9 K,H4׋D 9 ~(8 95O$9=-LL]܁h }h ]h =)ÉD))  9=595 H9 KH׋D 9 ~ 95O 9=LL]h }h ]h =)ÉD))995 =H9 KHӋD 9 ~ 95O9LL}h ]h }h )ljD))=9=95 H9 KH׋D 9 ~ 95O9=LL]h }؁h ]h =)ÉD))9=595 H9 KH׋D