From owner-chemistry@ccl.net Thu Nov 26 10:45:02 2009 From: "Joaquin Barroso Flores joaco_barroso(-)yahoo.com" To: CCL Subject: CCL:G: Gaussian03 troubleshoot Message-Id: <-40796-091126101916-18832-/skAWjy8bnoM1S8PLeKpsw|a|server.ccl.net> X-Original-From: Joaquin Barroso Flores Content-Type: multipart/alternative; boundary="0-1458903345-1259248740=:10914" Date: Thu, 26 Nov 2009 07:19:00 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Joaquin Barroso Flores [joaco_barroso:_:yahoo.com] --0-1458903345-1259248740=:10914 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Bosko=0A=0AThe warnings you have seem to be related to the cavity form= ation. I suggest you include the READ option for the SCRF keyword in your i= nput, like this:=0ASCRF=3D(PCM,Read)=0A=0Aand after the final blank line wr= ite=0A=0AOFac=3D0.8=0ARmin=3D0.5=0A=0ADon't forget to leave another blank l= ine after all this. This options will modify the way each sphere defining t= he cavity is created. Please take a look at the following post in my blog:= =0Ajoaquinbarroso[DOT]wordpress[DOT]com/2009/09/07/pcmg03/=0A=0ANow, there = is something I notice from your input and I'm not sure if I'm right but, sh= ouldn't you write %NOSAVE in the link0 section? Otherwise you are requestin= g to read a geometry from a checkpoint file that has been associated to you= r new calculation, isnt it? Also, there seem to be way too many blank lines= between the charge and multiplicity line and the molecule specification bu= t that may be just mail formatting. =0A=0AAnyway, try the modifications abo= ve, I hope they help=0A=0ACheers=0A=0AJoaquin=0A-=0A=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=0AJoaquin Barr= oso-Flores, Ph. D.=0AFacultatea de Chimie, Universitatea Babes-Bolyai=0AClu= j-Napoca, Romania=0A=0A=0A-> http://joaquinbarroso.com=0A-> http://joaquinb= arroso.wordpress.com=0A=0A=0Ajoaquinbarroso''a''chem.ubbcluj.ro=0Ajoaquin.b= arroso''a''gmail.com =0A=0A=0A"Blogastronom=EDa": http://joaquinbarroso.blo= gspot.com =0A=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=0A=0A=0A=0A=0A________________________________=0ADe: = Bosko Buha bskbuha59 .. gmail.com =0APara: "Flores= , Joaquin Barroso " =0AEnviado: mi=E9, nov= iembre 25, 2009 3:22:44 PM=0AAsunto: CCL:G: Gaussian03 troubleshoot=0A=0A= =0ASent to CCL by: "Bosko Buha" [bskbuha59 : gmail.com]=0AHi,everyone!=0AW= e are trying to calculate the free energy of hydration with the SCRF for th= e complex glimepirid+dendrimer with Gaussian03. =0A=0AThe Input file looks = like this:=0A=0A%chk=3Dcomplex6a=0A%mem=3D265MW=0A%nproc=3D8=0A# geom=3Dche= ckpoint HF/6-31G(d) SCRF=3DPCM IOp(2/11=3D1)=0A=0AReaction field=0A=0A0 1= =0A=0A=0A=0A=0A=0Ac=0Ac 1 cc2 =0Ac 2 cc3 1 ccc3 =0An 3= nc4 2 ncc4 1 dih4 =0Ac 4 cn5 3 cnc5 2 dih= 5 =0Ac 4 cn6 3 cnc6 2 dih6 =0Ao 6 oc7 4 ocn7 = 3 dih7 =0Ac 2 cc8 3 ccc8 4 dih8 =0Ao 5 oc9 = 4 ocn9 6 dih9 =0Ac 1 cc10 2 ccc10 3 dih10 =0Ac = 10 cc11 1 ccc11 2 dih11 =0An 6 nc12 4 ncn12 3 = dih12 =0Ac 12 cn13 6 cnc13 4 dih13 =0Ac 13 cc14 12 cc= n14 6 dih14 =0Ac 14 cc15 13 ccc15 12 dih15 =0Ac 15 cc= 16 14 ccc16 13 dih16 =0Ac 16 cc17 15 ccc17 14 dih17= =0Ac 17 cc18 16 ccc18 15 dih18 =0Ac 18 cc19 17 ccc19 = 16 dih19 =0Ac 19 cc20 18 ccc20 17 dih20 =0As 18 sc21 = 17 scc21 16 dih21 =0Ao 21 os22 18 osc22 17 dih22 =0A= n 21 ns23 18 nsc23 17 dih23 =0Ac 23 cn24 21 cns24 = 18 dih24 =0Ao 24 oc25 23 ocn25 21 dih25 =0Ao 21 os26 18= osc26 17 dih26 =0An 24 nc27 23 ncn27 21 dih27 =0Ac 27= cn28 24 cnc28 23 dih28 =0Ac 28 cc29 27 ccn29 24 di= h29 =0Ac 29 cc30 28 ccc30 27 dih30 =0Ac 30 cc31 29 ccc3= 1 28 dih31 =0Ac 31 cc32 30 ccc32 29 dih32 =0Ac 32 cc33= 31 ccc33 30 dih33 =0Ac 30 cc34 29 ccc34 28 dih34 = =0Ao 23 on35 21 ons35 18 dih35 =0Ac 35 co36 23 con36 = 21 dih36 =0An 36 nc37 35 nco37 23 dih37 =0Ac 37 cn38 = 36 cnc38 35 dih38 =0Ac 38 cc39 37 ccn39 36 dih39 =0Ao = 39 oc40 38 occ40 37 dih40 =0Ac 36 cc41 37 ccn41 38= dih41 =0Ac 41 cc42 36 ccc42 37 dih42 =0Ac 42 cc43 41 c= cc43 36 dih43 =0Ao 43 oc44 42 occ44 41 dih44 =0Ao 43 o= c45 42 occ45 41 dih45 =0Ac 45 co46 43 coc46 42 dih4= 6 =0Ac 46 cc47 45 cco47 43 dih47 =0Ac 46 cc48 45 cco48 = 43 dih48 =0An 48 nc49 46 ncc49 45 dih49 =0Ac 49 cn50 = 48 cnc50 46 dih50 =0Ac 50 cc51 49 ccn51 48 dih51 = =0Ao 51 oc52 50 occ52 49 dih52 =0Ac 52 co53 51 coc53 = 50 dih53 =0Ao 53 oc54 52 oco54 51 dih54 =0Ac 49 cn55 = 50 cnc55 51 dih55 =0Ao 55 oc56 49 ocn56 50 dih56 =0Ac = 55 cc57 49 ccn57 50 dih57 =0Ac 57 cc58 55 ccc58 49= dih58 =0Ac 58 cc59 57 ccc59 55 dih59 =0Ao 59 oc60 58 o= cc60 57 dih60 =0An 59 nc61 58 ncc61 57 dih61 =0Ac 61 c= n62 59 cnc62 58 dih62 =0Ac 62 cc63 61 ccn63 59 dih6= 3 =0Ao 63 oc64 62 occ64 61 dih64 =0Ac 64 co65 63 coc65 = 62 dih65 =0Ao 65 oc66 64 oco66 63 dih66 =0Ac 61 cn67 = 59 cnc67 58 dih67 =0Ac 67 cc68 61 ccn68 59 dih68 = =0Ao 68 oc69 67 occ69 61 dih69 =0Ac 69 co70 68 coc70 = 67 dih70 =0Ao 70 oc71 69 oco71 68 dih71 =0Ac 68 cc72 = 67 ccc72 61 dih72 =0Ac 70 cc73 69 cco73 68 dih73 =0Ac = 73 cc74 70 ccc74 69 dih74 =0Ac 74 cc75 73 ccc75 70= dih75 =0Ao 75 oc76 74 occ76 73 dih76 =0An 75 nc77 74 n= cc77 73 dih77 =0Ac 77 cn78 75 cnc78 74 dih78 =0Ac 78 c= c79 77 ccn79 75 dih79 =0Ao 79 oc80 78 occ80 77 dih8= 0 =0Ac 77 cn81 75 cnc81 74 dih81 =0Ac 81 cc82 77 ccn82 = 75 dih82 =0Ac 82 cc83 81 ccc83 77 dih83 =0Ao 82 oc84 = 81 occ84 77 dih84 =0Ac 79 cc85 78 ccc85 77 dih85 = =0Ac 63 cc86 62 ccc86 61 dih86 =0Ac 65 cc87 64 cco87 = 63 dih87 =0Ac 87 cc88 65 ccc88 64 dih88 =0Ac 88 cc89 = 87 ccc89 65 dih89 =0Ao 89 oc90 88 occ90 87 dih90 =0An = 89 nc91 88 ncc91 87 dih91 =0Ac 91 cn92 89 cnc92 88= dih92 =0Ac 92 cc93 91 ccn93 89 dih93 =0Ao 93 oc94 92 o= cc94 91 dih94 =0Ac 91 cn95 89 cnc95 88 dih95 =0Ac 95 c= c96 91 ccn96 89 dih96 =0Ac 96 cc97 95 ccc97 91 dih9= 7 =0Ao 96 oc98 95 occ98 91 dih98 =0Ac 93 cc99 92 ccc99 = 91 dih99 =0Ac 51 cc100 50 ccc100 49 dih100 =0Ac 53 cc101 = 52 cco101 51 dih101 =0Ac 101 cc102 53 ccc102 52 dih102 = =0Ac 102 cc103 101 ccc103 53 dih103 =0Ao 103 oc104 102 occ104 = 101 dih104 =0An 103 nc105 102 ncc105 101 dih105 =0Ac 105 cn106 = 103 cnc106 102 dih106 =0Ac 106 cc107 105 ccn107 103 dih107 =0Ao = 107 oc108 106 occ108 105 dih108 =0Ac 105 cn109 103 cnc109 102= dih109 =0Ac 109 cc110 105 ccn110 103 dih110 =0Ac 110 cc111 109 c= cc111 105 dih111 =0Ao 110 oc112 109 occ112 105 dih112 =0Ac 107 c= c113 106 ccc113 105 dih113 =0Ac 37 cn114 36 cnc114 41 dih1= 14 =0Ac 114 cc115 37 ccn115 36 dih115 =0Ac 115 cc116 114 ccc116= 37 dih116 =0Ao 115 oc117 114 occ117 37 dih117 =0Ac 39 cc118 = 38 ccc118 37 dih118 =0Ah 58 hc119 57 hcc119 55 dih119 = =0Ah 57 hc120 58 hcc120 59 dih120 =0Ah 57 hc121 58 hcc121 = 59 dih121 =0Ah 58 hc122 57 hcc122 55 dih122 =0Ah 72 hc123 = 68 hcc123 67 dih123 =0Ah 72 hc124 68 hcc124 67 dih124 =0Ah = 72 hc125 68 hcc125 67 dih125 =0Ah 68 hc126 67 hcc126 61= dih126 =0Ah 73 hc127 70 hcc127 69 dih127 =0Ah 73 hc128 70 h= cc128 69 dih128 =0Ah 74 hc129 73 hcc129 70 dih129 =0Ah 74 h= c130 73 hcc130 70 dih130 =0Ah 81 hc131 77 hcn131 75 dih1= 31 =0Ah 81 hc132 77 hcn132 75 dih132 =0Ah 78 hc133 77 hcn133= 75 dih133 =0Ah 78 hc134 77 hcn134 75 dih134 =0Ah 82 hc135 = 81 hcc135 77 dih135 =0Ah 83 hc136 82 hcc136 81 dih136 = =0Ah 83 hc137 82 hcc137 81 dih137 =0Ah 83 hc138 82 hcc138 = 81 dih138 =0Ah 84 ho139 82 hoc139 81 dih139 =0Ah 79 hc140 = 78 hcc140 77 dih140 =0Ah 85 hc141 79 hcc141 78 dih141 =0Ah = 85 hc142 79 hcc142 78 dih142 =0Ah 85 hc143 79 hcc143 78= dih143 =0Ah 80 ho144 79 hoc144 78 dih144 =0Ah 86 hc145 63 h= cc145 62 dih145 =0Ah 86 hc146 63 hcc146 62 dih146 =0Ah 86 h= c147 63 hcc147 62 dih147 =0Ah 63 hc148 62 hcc148 61 dih1= 48 =0Ah 87 hc149 65 hcc149 64 dih149 =0Ah 87 hc150 65 hcc150= 64 dih150 =0Ah 88 hc151 87 hcc151 65 dih151 =0Ah 88 hc152 = 87 hcc152 65 dih152 =0Ah 95 hc153 91 hcn153 89 dih153 = =0Ah 95 hc154 91 hcn154 89 dih154 =0Ah 92 hc155 91 hcn155 = 89 dih155 =0Ah 92 hc156 91 hcn156 89 dih156 =0Ah 96 hc157 = 95 hcc157 91 dih157 =0Ah 97 hc158 96 hcc158 95 dih158 =0Ah = 97 hc159 96 hcc159 95 dih159 =0Ah 97 hc160 96 hcc160 95= dih160 =0Ah 98 ho161 96 hoc161 95 dih161 =0Ah 93 hc162 92 h= cc162 91 dih162 =0Ah 99 hc163 93 hcc163 92 dih163 =0Ah 99 h= c164 93 hcc164 92 dih164 =0Ah 99 hc165 93 hcc165 92 dih1= 65 =0Ah 94 ho166 93 hoc166 92 dih166 =0Ah 67 hc167 61 hcn167= 59 dih167 =0Ah 67 hc168 61 hcn168 59 dih168 =0Ah 62 hc169 = 61 hcn169 59 dih169 =0Ah 62 hc170 61 hcn170 59 dih170 = =0Ah 100 hc171 51 hcc171 50 dih171 =0Ah 100 hc172 51 hcc172 = 50 dih172 =0Ah 100 hc173 51 hcc173 50 dih173 =0Ah 51 hc174 = 50 hcc174 49 dih174 =0Ah 101 hc175 53 hcc175 52 dih175 =0Ah = 101 hc176 53 hcc176 52 dih176 =0Ah 102 hc177 101 hcc177 53= dih177 =0Ah 102 hc178 101 hcc178 53 dih178 =0Ah 109 hc179 105 h= cn179 103 dih179 =0Ah 109 hc180 105 hcn180 103 dih180 =0Ah 106 h= c181 105 hcn181 103 dih181 =0Ah 106 hc182 105 hcn182 103 dih1= 82 =0Ah 110 hc183 109 hcc183 105 dih183 =0Ah 111 hc184 110 hcc184= 109 dih184 =0Ah 111 hc185 110 hcc185 109 dih185 =0Ah 111 hc186 = 110 hcc186 109 dih186 =0Ah 112 ho187 110 hoc187 109 dih187 = =0Ah 107 hc188 106 hcc188 105 dih188 =0Ah 113 hc189 107 hcc189 = 106 dih189 =0Ah 113 hc190 107 hcc190 106 dih190 =0Ah 113 hc191 = 107 hcc191 106 dih191 =0Ah 108 ho192 107 hoc192 106 dih192 =0Ah = 47 hc193 46 hcc193 48 dih193 =0Ah 47 hc194 46 hcc194 48= dih194 =0Ah 47 hc195 46 hcc195 48 dih195 =0Ah 46 hc196 48 h= cc196 49 dih196 =0Ah 42 hc197 43 hcc197 45 dih197 =0Ah 42 h= c198 43 hcc198 45 dih198 =0Ah 41 hc199 42 hcc199 43 dih1= 99 =0Ah 41 hc200 42 hcc200 43 dih200 =0Ah 114 hc201 37 hcn201= 36 dih201 =0Ah 114 hc202 37 hcn202 36 dih202 =0Ah 38 hc203 = 37 hcn203 36 dih203 =0Ah 38 hc204 37 hcn204 36 dih204 = =0Ah 115 hc205 114 hcc205 37 dih205 =0Ah 116 hc206 115 hcc206 = 114 dih206 =0Ah 116 hc207 115 hcc207 114 dih207 =0Ah 116 hc208 = 115 hcc208 114 dih208 =0Ah 117 ho209 115 hoc209 114 dih209 =0Ah = 39 hc210 38 hcc210 37 dih210 =0Ah 118 hc211 39 hcc211 38= dih211 =0Ah 118 hc212 39 hcc212 38 dih212 =0Ah 118 hc213 39 h= cc213 38 dih213 =0Ah 40 ho214 39 hoc214 38 dih214 =0Ah 48 h= c215 49 hcn215 55 dih215 =0Ah 48 hc216 49 hcn216 55 dih2= 16 =0Ah 50 hc217 49 hcn217 55 dih217 =0Ah 50 hc218 49 hcn218= 55 dih218 =0Ah 17 hc219 18 hcc219 19 dih219 =0Ah 16 hc220 = 17 hcc220 18 dih220 =0Ah 20 hc221 15 hcc221 16 dih221 = =0Ah 19 hc222 18 hcc222 17 dih222 =0Ah 23 hn223 21 hns223 = 18 dih223 =0Ah 27 hn224 24 hnc224 23 dih224 =0Ah 28 hc225 = 27 hcn225 24 dih225 =0Ah 29 hc226 28 hcc226 27 dih226 =0Ah = 29 hc227 28 hcc227 27 dih227 =0Ah 30 hc228 29 hcc228 28= dih228 =0Ah 31 hc229 30 hcc229 29 dih229 =0Ah 31 hc230 30 h= cc230 29 dih230 =0Ah 32 hc231 31 hcc231 30 dih231 =0Ah 32 h= c232 31 hcc232 30 dih232 =0Ah 33 hc233 28 hcc233 27 dih2= 33 =0Ah 33 hc234 28 hcc234 27 dih234 =0Ah 34 hc235 30 hcc235= 29 dih235 =0Ah 34 hc236 30 hcc236 29 dih236 =0Ah 34 hc237 = 30 hcc237 29 dih237 =0Ah 14 hc238 15 hcc238 16 dih238 = =0Ah 13 hc239 14 hcc239 15 dih239 =0Ah 13 hc240 14 hcc240 = 15 dih240 =0Ah 14 hc241 15 hcc241 16 dih241 =0Ah 12 hn242 = 13 hnc242 14 dih242 =0Ah 3 hc243 4 hcn243 6 dih243 =0Ah = 8 hc244 2 hcc244 3 dih244 =0Ah 8 hc245 2 hcc245 3= dih245 =0Ah 8 hc246 2 hcc246 3 dih246 =0Ah 11 hc247 10 h= cc247 1 dih247 =0Ah 11 hc248 10 hcc248 1 dih248 =0Ah 11 h= c249 10 hcc249 1 dih249 =0Ah 10 hc250 1 hcc250 2 dih2= 50 =0Ah 10 hc251 1 hcc251 2 dih251 =0Ah 3 hc252 4 hcn252= 6 dih252 =0A=0Acc2 1.353150=0Acc3 1.503366=0Accc3 = 111.619=0Anc4 1.498567=0Ancc4 103.171=0Adih4 2= .792=0Acn5 1.447759=0Acnc5 108.949=0Adih5 -5.142=0Ac= n6 1.445325=0Acnc6 121.593=0Adih6 -160.373=0Aoc7 = 1.227299=0Aocn7 119.275=0Adih7 -6.353=0Acc8 1.471= 325=0Accc8 121.997=0Adih8 -177.351=0Aoc9 1.219849=0Aoc= n9 121.511=0Adih9 -20.098=0Acc10 1.481016=0Accc10 = 126.303=0Adih10 179.612=0Acc11 1.513784=0Accc11 112.15= 0=0Adih11 112.372=0Anc12 1.409903=0Ancn12 116.257=0Adih1= 2 178.704=0Acn13 1.473859=0Acnc13 121.301=0Adih13 -= 171.851=0Acc14 1.531147=0Accn14 112.786=0Adih14 99.823= =0Acc15 1.493490=0Accc15 109.530=0Adih15 -176.961=0Acc16 = 1.395081=0Accc16 119.801=0Adih16 83.243=0Acc17 1= .388983=0Accc17 120.268=0Adih17 -177.506=0Acc18 1.397639= =0Accc18 120.902=0Adih18 -0.976=0Acc19 1.397711=0Accc19= 118.380=0Adih19 0.008=0Acc20 1.389258=0Accc20 1= 21.001=0Adih20 0.589=0Asc21 1.783458=0Ascc21 121.007= =0Adih21 -179.985=0Aos22 1.460345=0Aosc22 109.371=0Adih22= 39.561=0Ans23 1.761842=0Ansc23 97.048=0Adih23 -= 72.950=0Acn24 1.448464=0Acns24 126.924=0Adih24 -165.761= =0Aoc25 1.223376=0Aocn25 121.799=0Adih25 -18.515=0Aos26 = 1.448794=0Aosc26 110.726=0Adih26 172.124=0Anc27 1= .415635=0Ancn27 114.848=0Adih27 159.444=0Acn28 1.486462= =0Acnc28 121.390=0Adih28 164.088=0Acc29 1.535835=0Accn29= 110.753=0Adih29 -111.132=0Acc30 1.527339=0Accc30 1= 10.356=0Adih30 179.748=0Acc31 1.528531=0Accc31 109.963= =0Adih31 58.157=0Acc32 1.520293=0Accc32 111.057=0Adih32= -56.556=0Acc33 1.520847=0Accc33 111.365=0Adih33 = 56.497=0Acc34 1.518774=0Accc34 110.427=0Adih34 -179.429= =0Aon35 2.805104=0Aons35 121.332=0Adih35 58.390=0Aco36 = 1.235317=0Acon36 144.730=0Adih36 84.027=0Anc37 1= .406662=0Anco37 116.955=0Adih37 -135.500=0Acn38 1.486910= =0Acnc38 121.545=0Adih38 -178.122=0Acc39 1.543561=0Accn39= 112.039=0Adih39 110.885=0Aoc40 1.417415=0Aocc40 1= 06.901=0Adih40 -74.938=0Acc41 1.520201=0Accn41 122.087= =0Adih41 -0.087=0Acc42 1.525476=0Accc42 111.083=0Adih42= 110.196=0Acc43 1.514546=0Accc43 114.027=0Adih43 -1= 09.259=0Aoc44 1.215272=0Aocc44 128.506=0Adih44 15.936= =0Aoc45 1.363314=0Aocc45 111.305=0Adih45 -163.555=0Aco46 = 1.437850=0Acoc46 119.977=0Adih46 -170.516=0Acc47 1= .526424=0Acco47 110.428=0Adih47 -83.614=0Acc48 1.546572= =0Acco48 105.353=0Adih48 158.317=0Anc49 1.486524=0Ancc49= 112.696=0Adih49 -79.769=0Acn50 1.485073=0Acnc50 1= 17.014=0Adih50 92.595=0Acc51 1.544424=0Accn51 114.972= =0Adih51 91.288=0Aoc52 1.438959=0Aocc52 106.008=0Adih52= -69.163=0Aco53 1.360671=0Acoc53 120.341=0Adih53 1= 41.409=0Aoc54 1.216080=0Aoco54 120.653=0Adih54 9.733= =0Acn55 1.421861=0Acnc55 119.873=0Adih55 -69.890=0Aoc56 = 1.226515=0Aocn56 117.633=0Adih56 -7.832=0Acc57 1= .517291=0Accn57 119.883=0Adih57 174.029=0Acc58 1.516944= =0Accc58 112.901=0Adih58 136.986=0Acc59 1.516733=0Accc59= 113.506=0Adih59 -73.205=0Aoc60 1.226077=0Aocc60 1= 23.638=0Adih60 -5.429=0Anc61 1.423133=0Ancc61 118.780= =0Adih61 171.779=0Acn62 1.487358=0Acnc62 120.077=0Adih62= 17.985=0Acc63 1.545230=0Accn63 112.529=0Adih63 -= 84.322=0Aoc64 1.435827=0Aocc64 106.230=0Adih64 -65.277= =0Aco65 1.363142=0Acoc65 119.507=0Adih65 151.096=0Aoc66 = 1.215784=0Aoco66 119.973=0Adih66 10.244=0Acn67 1= .484226=0Acnc67 120.262=0Adih67 175.320=0Acc68 1.546464= =0Accn68 116.259=0Adih68 -64.855=0Aoc69 1.438604=0Aocc69= 106.854=0Adih69 -48.776=0Aco70 1.363286=0Acoc70 1= 19.516=0Adih70 151.630=0Aoc71 1.215407=0Aoco71 120.323= =0Adih71 15.080=0Acc72 1.524157=0Accc72 109.435=0Adih72= -168.502=0Acc73 1.516829=0Acco73 112.403=0Adih73 -1= 66.194=0Acc74 1.521189=0Accc74 111.921=0Adih74 136.842= =0Acc75 1.520503=0Accc75 112.281=0Adih75 -71.618=0Aoc76 = 1.227100=0Aocc76 122.209=0Adih76 -46.773=0Anc77 1= .420564=0Ancc77 119.804=0Adih77 129.943=0Acn78 1.482471= =0Acnc78 121.153=0Adih78 20.861=0Acc79 1.545177=0Accn79= 114.607=0Adih79 84.235=0Aoc80 1.417496=0Aocc80 1= 06.997=0Adih80 -79.911=0Acn81 1.483287=0Acnc81 121.071= =0Adih81 -172.217=0Acc82 1.551860=0Accn82 115.427=0Adih82= -86.771=0Acc83 1.525863=0Accc83 111.481=0Adih83 1= 08.539=0Aoc84 1.411669=0Aocc84 110.200=0Adih84 -126.093= =0Acc85 1.527252=0Accc85 109.878=0Adih85 158.702=0Acc86 = 1.524784=0Accc86 109.789=0Adih86 175.463=0Acc87 1= .515475=0Acco87 112.813=0Adih87 -170.826=0Acc88 1.521639= =0Accc88 111.359=0Adih88 121.510=0Acc89 1.521383=0Accc89= 112.340=0Adih89 -78.168=0Aoc90 1.227850=0Aocc90 1= 21.584=0Adih90 -49.949=0Anc91 1.416850=0Ancc91 120.582= =0Adih91 133.437=0Acn92 1.487169=0Acnc92 121.861=0Adih92= -11.572=0Acc93 1.543831=0Accn93 112.255=0Adih93 1= 10.151=0Aoc94 1.418240=0Aocc94 107.008=0Adih94 -78.948= =0Acn95 1.488919=0Acnc95 120.764=0Adih95 -171.394=0Acc96 = 1.549974=0Accn96 111.525=0Adih96 -107.216=0Acc97 1= .523766=0Accc97 111.717=0Adih97 90.165=0Aoc98 1.417796= =0Aocc98 109.839=0Adih98 -151.370=0Acc99 1.527369=0Accc99= 109.795=0Adih99 159.554=0Acc100 1.523390=0Accc100 1= 09.800=0Adih100 172.717=0Acc101 1.515919=0Acco101 111.520= =0Adih101 -171.110=0Acc102 1.518081=0Accc102 112.764=0Adih10= 2 158.185=0Acc103 1.518546=0Accc103 113.907=0Adih103 -= 75.533=0Aoc104 1.227514=0Aocc104 123.048=0Adih104 -23.542= =0Anc105 1.422610=0Ancc105 119.010=0Adih105 160.532=0Acn106= 1.487827=0Acnc106 120.550=0Adih106 -20.987=0Acc107 1= .544222=0Accn107 112.327=0Adih107 110.226=0Aoc108 1.416685= =0Aocc108 107.083=0Adih108 -76.580=0Acn109 1.489138=0Acnc10= 9 121.088=0Adih109 -177.346=0Acc110 1.547133=0Accn110 1= 11.156=0Adih110 -112.935=0Acc111 1.525301=0Accc111 111.609= =0Adih111 83.388=0Aoc112 1.418728=0Aocc112 105.553=0Adih11= 2 -154.219=0Acc113 1.527947=0Accc113 109.835=0Adih113 1= 62.005=0Acn114 1.489271=0Acnc114 120.333=0Adih114 -160.028= =0Acc115 1.546245=0Accn115 112.699=0Adih115 -109.407=0Acc116= 1.525619=0Accc116 112.146=0Adih116 79.230=0Aoc117 1= .418497=0Aocc117 105.138=0Adih117 -158.703=0Acc118 1.527512= =0Accc118 109.731=0Adih118 163.663=0Ahc119 1.115930=0Ahcc11= 9 110.460=0Adih119 50.092=0Ahc120 1.119923=0Ahcc120 1= 09.631=0Adih120 51.629=0Ahc121 1.116467=0Ahcc121 109.475= =0Adih121 165.647=0Ahc122 1.112415=0Ahcc122 108.629=0Adih12= 2 166.029=0Ahc123 1.097608=0Ahcc123 111.509=0Adih123 -1= 75.982=0Ahc124 1.097708=0Ahcc124 110.228=0Adih124 -56.537= =0Ahc125 1.098350=0Ahcc125 112.183=0Adih125 63.339=0Ahc126= 1.118645=0Ahcc126 109.952=0Adih126 70.496=0Ahc127 1= .108144=0Ahcc127 107.843=0Adih127 -102.487=0Ahc128 1.110410= =0Ahcc128 110.917=0Adih128 13.177=0Ahc129 1.108884=0Ahcc12= 9 109.653=0Adih129 168.705=0Ahc130 1.114153=0Ahcc130 1= 09.971=0Adih130 53.034=0Ahc131 1.118229=0Ahcn131 106.958= =0Adih131 150.118=0Ahc132 1.116214=0Ahcn132 108.186=0Adih13= 2 37.601=0Ahc133 1.109677=0Ahcn133 107.550=0Adih133 -1= 54.193=0Ahc134 1.114494=0Ahcn134 108.337=0Adih134 -39.537= =0Ahc135 1.119849=0Ahcc135 110.915=0Adih135 -15.141=0Ahc136= 1.104090=0Ahcc136 111.557=0Adih136 168.361=0Ahc137 1= .097095=0Ahcc137 110.794=0Adih137 -71.174=0Ahc138 1.106453= =0Ahcc138 112.371=0Adih138 48.595=0Aho139 0.950737=0Ahoc13= 9 107.880=0Adih139 -79.946=0Ahc140 1.124429=0Ahcc140 1= 10.178=0Adih140 37.716=0Ahc141 1.098447=0Ahcc141 111.593= =0Adih141 177.754=0Ahc142 1.097665=0Ahcc142 110.881=0Adih14= 2 -62.756=0Ahc143 1.098119=0Ahcc143 111.859=0Adih143 = 57.388=0Aho144 0.947674=0Ahoc144 106.678=0Adih144 -174.975= =0Ahc145 1.097790=0Ahcc145 111.387=0Adih145 -179.960=0Ahc146= 1.097691=0Ahcc146 110.563=0Adih146 -60.505=0Ahc147 1= .098151=0Ahcc147 112.036=0Adih147 59.558=0Ahc148 1.125014= =0Ahcc148 109.587=0Adih148 54.427=0Ahc149 1.108111=0Ahcc14= 9 107.747=0Adih149 -118.192=0Ahc150 1.109923=0Ahcc150 1= 11.351=0Adih150 -2.347=0Ahc151 1.108669=0Ahcc151 109.430= =0Adih151 162.783=0Ahc152 1.113807=0Ahcc152 110.017=0Adih15= 2 47.373=0Ahc153 1.113962=0Ahcn153 108.085=0Adih153 1= 31.468=0Ahc154 1.111115=0Ahcn154 110.714=0Adih154 16.119= =0Ahc155 1.113549=0Ahcn155 108.655=0Adih155 -129.286=0Ahc156= 1.113671=0Ahcn156 110.361=0Adih156 -13.241=0Ahc157 1= .124758=0Ahcc157 110.008=0Adih157 -32.004=0Ahc158 1.100703= =0Ahcc158 111.277=0Adih158 -177.247=0Ahc159 1.097150=0Ahcc15= 9 110.759=0Adih159 -57.227=0Ahc160 1.099379=0Ahcc160 1= 11.981=0Adih160 62.744=0Aho161 0.949767=0Ahoc161 106.108= =0Adih161 79.038=0Ahc162 1.125466=0Ahcc162 110.102=0Adih16= 2 38.733=0Ahc163 1.098359=0Ahcc163 111.623=0Adih163 1= 77.042=0Ahc164 1.104153=0Ahcc164 111.060=0Adih164 -63.678= =0Ahc165 1.097938=0Ahcc165 111.903=0Adih165 56.461=0Aho166= 0.947729=0Ahoc166 106.495=0Adih166 -173.370=0Ahc167 1= .110125=0Ahcn167 107.383=0Adih167 170.796=0Ahc168 1.111540= =0Ahcn168 107.623=0Adih168 56.553=0Ahc169 1.112294=0Ahcn16= 9 110.318=0Adih169 37.222=0Ahc170 1.110494=0Ahcn170 1= 09.000=0Adih170 153.301=0Ahc171 1.097208=0Ahcc171 111.495= =0Adih171 179.447=0Ahc172 1.103752=0Ahcc172 110.255=0Adih17= 2 -61.169=0Ahc173 1.098475=0Ahcc173 112.250=0Adih173 = 58.621=0Ahc174 1.118556=0Ahcc174 110.368=0Adih174 51.423= =0Ahc175 1.108773=0Ahcc175 107.701=0Adih175 -80.822=0Ahc176= 1.110924=0Ahcc176 109.999=0Adih176 34.193=0Ahc177 1= .109871=0Ahcc177 109.513=0Adih177 164.411=0Ahc178 1.114752= =0Ahcc178 109.710=0Adih178 48.973=0Ahc179 1.112744=0Ahcn17= 9 108.385=0Adih179 125.777=0Ahc180 1.117239=0Ahcn180 1= 11.646=0Adih180 9.746=0Ahc181 1.111613=0Ahcn181 108.663= =0Adih181 -129.169=0Ahc182 1.114399=0Ahcn182 110.207=0Adih18= 2 -13.087=0Ahc183 1.124728=0Ahcc183 110.119=0Adih183 -= 38.792=0Ahc184 1.098443=0Ahcc184 111.738=0Adih184 -179.073= =0Ahc185 1.097416=0Ahcc185 110.789=0Adih185 -59.454=0Ahc186= 1.100498=0Ahcc186 111.948=0Adih186 60.154=0Aho187 0= .947702=0Ahoc187 106.946=0Adih187 -162.520=0Ahc188 1.125109= =0Ahcc188 109.885=0Adih188 41.296=0Ahc189 1.098424=0Ahcc18= 9 111.593=0Adih189 178.346=0Ahc190 1.097619=0Ahcc190 1= 10.952=0Adih190 -62.096=0Ahc191 1.098197=0Ahcc191 111.851= =0Adih191 58.026=0Aho192 0.947722=0Ahoc192 106.647=0Adih19= 2 -175.032=0Ahc193 1.097621=0Ahcc193 111.586=0Adih193 1= 76.539=0Ahc194 1.103899=0Ahcc194 110.570=0Adih194 -64.304= =0Ahc195 1.097935=0Ahcc195 112.115=0Adih195 55.732=0Ahc196= 1.119539=0Ahcc196 110.928=0Adih196 39.595=0Ahc197 1= .110631=0Ahcc197 109.128=0Adih197 -41.102=0Ahc198 1.111788= =0Ahcc198 107.412=0Adih198 72.443=0Ahc199 1.115914=0Ahcc19= 9 108.990=0Adih199 131.510=0Ahc200 1.113040=0Ahcc200 1= 11.406=0Adih200 15.515=0Ahc201 1.115074=0Ahcn201 107.965= =0Adih201 128.837=0Ahc202 1.119686=0Ahcn202 110.388=0Adih20= 2 14.535=0Ahc203 1.111239=0Ahcn203 108.947=0Adih203 -1= 28.075=0Ahc204 1.114841=0Ahcn204 110.284=0Adih204 -11.788= =0Ahc205 1.124431=0Ahcc205 109.870=0Adih205 -43.065=0Ahc206= 1.099123=0Ahcc206 111.730=0Adih206 177.835=0Ahc207 1= .097017=0Ahcc207 110.973=0Adih207 -62.103=0Ahc208 1.101284= =0Ahcc208 111.545=0Adih208 57.613=0Aho209 0.949248=0Ahoc20= 9 107.202=0Adih209 -164.655=0Ahc210 1.125186=0Ahcc210 1= 10.119=0Adih210 42.790=0Ahc211 1.098376=0Ahcc211 111.607= =0Adih211 178.333=0Ahc212 1.097614=0Ahcc212 110.900=0Adih21= 2 -62.087=0Ahc213 1.098294=0Ahcc213 111.826=0Adih213 = 57.928=0Aho214 0.947717=0Ahoc214 106.589=0Adih214 -173.890= =0Ahc215 1.111288=0Ahcn215 109.995=0Adih215 129.421=0Ahc216= 1.114655=0Ahcn216 109.118=0Adih216 13.196=0Ahc217 1= .109999=0Ahcn217 108.155=0Adih217 165.845=0Ahc218 1.113070= =0Ahcn218 107.848=0Adih218 51.164=0Ahc219 1.107921=0Ahcc21= 9 121.142=0Adih219 -178.753=0Ahc220 1.100750=0Ahcc220 1= 19.483=0Adih220 179.801=0Ahc221 1.096315=0Ahcc221 119.994= =0Adih221 179.467=0Ahc222 1.099367=0Ahcc222 119.650=0Adih22= 2 -179.599=0Ahn223 1.021297=0Ahns223 115.865=0Adih223 = 45.924=0Ahn224 0.998064=0Ahnc224 117.837=0Adih224 11.792= =0Ahc225 1.119885=0Ahcn225 108.846=0Adih225 8.959=0Ahc226= 1.110482=0Ahcc226 110.617=0Adih226 -58.798=0Ahc227 1= .114863=0Ahcc227 110.831=0Adih227 57.670=0Ahc228 1.118335= =0Ahcc228 108.517=0Adih228 -60.412=0Ahc229 1.108774=0Ahcc22= 9 109.843=0Adih229 65.416=0Ahc230 1.107322=0Ahcc230 1= 09.825=0Adih230 -178.576=0Ahc231 1.107027=0Ahcc231 109.887= =0Adih231 178.401=0Ahc232 1.108635=0Ahcc232 109.937=0Adih23= 2 -65.561=0Ahc233 1.108968=0Ahcc233 110.545=0Adih233 = 58.265=0Ahc234 1.107412=0Ahcc234 110.370=0Adih234 -58.601= =0Ahc235 1.097711=0Ahcc235 111.234=0Adih235 178.231=0Ahc236= 1.098582=0Ahcc236 111.768=0Adih236 -61.739=0Ahc237 1= .098120=0Ahcc237 111.299=0Adih237 58.309=0Ahc238 1.108946= =0Ahcc238 109.525=0Adih238 -38.412=0Ahc239 1.112268=0Ahcc23= 9 110.370=0Adih239 -53.276=0Ahc240 1.108694=0Ahcc240 1= 10.186=0Adih240 64.238=0Ahc241 1.109015=0Ahcc241 110.387= =0Adih241 -154.563=0Ahn242 1.012567=0Ahnc242 117.755=0Adih24= 2 -53.664=0Ahc243 1.107171=0Ahcn243 109.869=0Adih243 = 79.902=0Ahc244 1.103481=0Ahcc244 110.280=0Adih244 -174.864= =0Ahc245 1.097749=0Ahcc245 111.087=0Adih245 -54.667=0Ahc246= 1.097994=0Ahcc246 110.883=0Adih246 65.274=0Ahc247 1= .097453=0Ahcc247 110.803=0Adih247 -179.495=0Ahc248 1.097589= =0Ahcc248 111.701=0Adih248 -59.678=0Ahc249 1.097908=0Ahcc24= 9 111.710=0Adih249 60.692=0Ahc250 1.114794=0Ahcc250 1= 08.006=0Adih250 -9.380=0Ahc251 1.107501=0Ahcc251 109.227= =0Adih251 -124.825=0Ahc252 1.108548=0Ahcn252 112.138=0Adih25= 2 -39.361=0A=0AUnfortunately for us at the end Gaussian03 reports a Se= gmentation fault, which is shown below: =0A=0AThe electronic state of the i= nitial guess is 1-A.=0AWarning! Cutoffs for single-point calculations used= .=0ARequested convergence on RMS density matrix=3D1.00D-04 within 128 cycle= s.=0ARequested convergence on MAX density matrix=3D1.00D-02.=0ARequested co= nvergence on energy=3D5.00D-05.=0ANo special actions if energy = rises.=0AWarning! T( 168, 508)=3D0.33543966D+02 is big!=0A T( 168,= 168)=3D0.27820722D+02 T( 508, 508)=3D0.64818162D+01=0AWarning! T( 568, 664= )=3D0.15280314D+02 is big!=0A T( 568, 568)=3D0.15584288D+02 T( 664= , 664)=3D0.13618421D+02=0AInv2 failed in DMIVCS.=0AError termination via Ln= k1e in /home/sapo/bin/g03/l502.exe at Wed Nov 25 08:44:27 2009.=0A=0A=0ACou= ld You help us solve this problem please.=0AThank You for all Your help.=0A= =0ABest regards,=0A=0ABosko.=0A=0A=0A=0A-=3D This is automatically added to= each message by the mailing script =3D-=0ATo recover the email address of = the author of the message, please change=0Athe strange characters on the to= p line to the ^ sign. You can also=0Alook up the X-Original-From: line in t= he mail header.=0A=0A=0A ==0A=0AE-mail to administr= ators: CHEMISTRY-REQUEST^ccl.net or use=0A http://www.ccl.net/cgi-bin/= ccl/send_ccl_message=0A=0A=0A http://www.ccl.ne= t/chemistry/sub_unsub.shtml=0A=0ABefore posting, check wait time at: http:/= /www.ccl.net=0A=0A=0AConferences: http://serve= r.ccl.net/chemistry/announcements/conferences/=0A=0ASearch Messages: http:/= /www.ccl.net/chemistry/searchccl/index.shtml=0A=0AIf your mail bounces from= CCL with 5.7.1 error, check:=0A=0A=0A==0A=0A=0A =A1= Obt=E9n la mejor experiencia en la web! Descarga gratis el nuevo Internet E= xplorer 8. http://downloads.yahoo.com/ieak8/?l=3Dmx --0-1458903345-1259248740=:10914 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Bosko

The warnings you have seem to be related to = the cavity formation. I suggest you include the READ option for the SCRF ke= yword in your input, like this:
SCRF=3D(PCM,Read)

and after the f= inal blank line write

OFac=3D0.8
Rmin=3D0.5

Don't forget t= o leave another blank line after all this. This options will modify the way= each sphere defining the cavity is created. Please take a look at the foll= owing post in my blog:
joaquinbarroso[DOT]wordpress[DOT]com/2009/09/07/p= cmg03/

Now, there is something I notice from your input and I'm not = sure if I'm right but, shouldn't you write %NOSAVE in the link0 section? Ot= herwise you are requesting to read a geometry from a checkpoint file that h= as been associated to your new calculation, isnt it? Also, there seem to be way too many blank lines between the charge and multiplicity line and the = molecule specification but that may be just mail formatting.

Anyway= , try the modifications above, I hope they help

Cheers

Joaqui= n
-
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D
Joaquin Barroso-Flores, Ph. D.
Facultatea de Chimi= e, Universitatea Babes-Bolyai
Cluj-Napoca, Romania



joaquinbarroso''a''chem.ubbcluj.ro
joaquin.barroso''a= ''gmail.com


"Blogastronom=EDa": http://joaquinbarroso.blogsp= ot.com
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D


De: Bosko Buha bskbuha59 .. gmail.com <owner= -chemistry^ccl.net>
Para: "Flores, Joaquin Barroso " <joaco_barroso^yahoo.com>Enviado: mi=E9, noviembre= 25, 2009 3:22:44 PM
Asunto: CCL:G: Gaussian03 troubleshoot


Sent to CCL by: "Bos= ko  Buha" [bskbuha59 : gmail.com]
Hi,everyone!
We are trying to = calculate the free energy of hydration with the SCRF for the complex glimep= irid+dendrimer with Gaussian03.

The Input file looks like this:
=
%chk=3Dcomplex6a
%mem=3D265MW
%nproc=3D8
# geom=3Dcheckpoint H= F/6-31G(d) SCRF=3DPCM IOp(2/11=3D1)

Reaction field

0 1





c c  1 cc2   
c  2 cc3      &nb= sp; 1 ccc3     
n  3 nc4      &nbs= p; 2 ncc4        1 dih4 
c  4 cn5&nbs= p;       3 cnc5        2 dih5  c  4 cn6        3 cnc6      &nb= sp; 2 dih6 
o  6 oc7        4 ocn7&nb= sp;       3 dih7 
c  2 cc8    &n= bsp;   3 ccc8        4 dih8 
o  = 5 oc9        4 ocn9        6 dih9&= nbsp;
c  1 cc10      2 ccc10     = ;   3 dih10 
c  10 cc11      1 ccc11&nb= sp;       2 dih11 
n  6 nc12      4 ncn12        3 dih12 
c&nbs= p; 12 cn13      6 cnc13        4 dih13&= nbsp;
c  13 cc14      12 ccn14     =   6 dih14 
c  14 cc15      13 ccc15&nbs= p;     12 dih15 
c  15 cc16      1= 4 ccc16      13 dih16 
c  16 cc17  &nbs= p;   15 ccc17      14 dih17 
c  17 cc18=       16 ccc18      15 dih18 
c&nb= sp; 18 cc19      17 ccc19      16 dih19 = ;
c  19 cc20      18 ccc20      17= dih20 
s  18 sc21      17 scc21   =   16 dih21 
o  21 os22      18 osc22&n= bsp;     17 dih22 
n  21 ns23      18 nsc23      17 dih23 
c  23 cn24&n= bsp;     21 cns24      18 dih24 
o = ; 24 oc25      23 ocn25      21 dih25  =
o  21 os26      18 osc26      17 d= ih26 
n  24 nc27      23 ncn27    &= nbsp; 21 dih27 
c  27 cn28      24 cnc28&nbs= p;     23 dih28 
c  28 cc29      2= 7 ccn29      24 dih29 
c  29 cc30  &nbs= p;   28 ccc30      27 dih30 
c  30 cc31=       29 ccc31      28 dih31 
c&nb= sp; 31 cc32      30 ccc32      29 dih32 = ;
c  32 cc33      31 ccc33      30= dih33 
c  30 cc34      29 ccc34      28 dih34 
o  23 on35      21 = ons35      18 dih35 
c  35 co36   =   23 con36      21 dih36 
n  36 nc37&n= bsp;     35 nco37      23 dih37 
c = ; 37 cn38      36 cnc38      35 dih38  =
c  38 cc39      37 ccn39      36 d= ih39 
o  39 oc40      38 occ40    &= nbsp; 37 dih40 
c  36 cc41      37 ccn41&nbs= p;     38 dih41 
c  41 cc42      3= 6 ccc42      37 dih42 
c  42 cc43  &nbs= p;   41 ccc43      36 dih43 
o  43 oc44=       42 occ44      41 dih44 
o&nb= sp; 43 oc45      42 occ45      41 dih45 
c  45 co46      43 coc46   =   42 dih46 
c  46 cc47      45 cco47&n= bsp;     43 dih47 
c  46 cc48     = 45 cco48      43 dih48 
n  48 nc49  &n= bsp;   46 ncc49      45 dih49 
c  49 cn= 50      48 cnc50      46 dih50 
c&= nbsp; 50 cc51      49 ccn51      48 dih51&nb= sp;
o  51 oc52      50 occ52      = 49 dih52 
c  52 co53      51 coc53  &nbs= p;   50 dih53 
o  53 oc54      52 oco54=       51 dih54 
c  49 cn55    &nbs= p; 50 cnc55      51 dih55 
o  55 oc56  =     49 ocn56      50 dih56 
c  55 cc57      49 ccn57      50 dih57=  
c  57 cc58      55 ccc58     = ; 49 dih58 
c  58 cc59      57 ccc59  &= nbsp;   55 dih59 
o  59 oc60      58 oc= c60      57 dih60 
n  59 nc61    &= nbsp; 58 ncc61      57 dih61 
c  61 cn62&nbs= p;     59 cnc62      58 dih62 
c  = 62 cc63      61 ccn63      59 dih63  o  63 oc64      62 occ64      61 dih= 64 
c  64 co65      63 coc65    &nb= sp; 62 dih65 
o  65 oc66      64 oco66 =     63 dih66 
c  61 cn67      59 = cnc67      58 dih67 
c  67 cc68      61 ccn68      59 dih68 
o  68= oc69      67 occ69      61 dih69 
= c  69 co70      68 coc70      67 dih70=  
o  70 oc71      69 oco71     = ; 68 dih71 
c  68 cc72      67 ccc72  &= nbsp;   61 dih72 
c  70 cc73      69 cc= o73      68 dih73 
c  73 cc74    &= nbsp; 70 ccc74      69 dih74 
c  74 cc75&nbs= p;     73 ccc75      70 dih75 
o  = 75 oc76      74 occ76      73 dih76  n  75 nc77      74 ncc77      73 dih= 77 
c  77 cn78      75 cnc78    &nb= sp; 74 dih78 
c  78 cc79      77 ccn79      75 dih79 
o  79 oc80   = ;   78 occ80      77 dih80 
c  77 cn81&= nbsp;     75 cnc81      74 dih81 
c&nbs= p; 81 cc82      77 ccn82      75 dih82 =
c  82 cc83      81 ccc83      77 = dih83 
o  82 oc84      81 occ84    =   77 dih84 
c  79 cc85      78 ccc85&nb= sp;     77 dih85 
c  63 cc86      = 62 ccc86      61 dih86 
c  65 cc87  &nb= sp;   64 cco87      63 dih87 
c  87 cc8= 8      65 ccc88      64 dih88 
c&n= bsp; 88 cc89      87 ccc89      65 dih89&nbs= p;
o  89 oc90      88 occ90      87 dih90 
n  89 nc91      88 ncc91&n= bsp;     87 dih91 
c  91 cn92     = 89 cnc92      88 dih92 
c  92 cc93  &n= bsp;   91 ccn93      89 dih93 
o  93 oc= 94      92 occ94      91 dih94 
c&= nbsp; 91 cn95      89 cnc95      88 dih95&nb= sp;
c  95 cc96      91 ccn96      = 89 dih96 
c  96 cc97      95 ccc97  &nbs= p;   91 dih97 
o  96 oc98      95 occ98=       91 dih98 
c  93 cc99    &nbs= p; 92 ccc99      91 dih99 
c  51 cc100 =   50 ccc100      49 dih100
c  53 cc101 = ;   52 cco101      51 dih101
c 101 cc102    53 ccc102      52 dih102
c 102 cc1= 03    101 ccc103      53 dih103
o 103 oc104&n= bsp;   102 occ104    101 dih104
n 103 nc105  &nbs= p; 102 ncc105    101 dih105
c 105 cn106    103 cn= c106    102 dih106
c 106 cc107    105 ccn107 = ;   103 dih107
o 107 oc108    106 occ108    = 105 dih108
c 105 cn109    103 cnc109    102 dih1= 09
c 109 cc110    105 ccn110    103 dih110
c= 110 cc111    109 ccc111    105 dih111
o 110 oc11= 2    109 occ112    105 dih112
c 107 cc113  &= nbsp; 106 ccc113    105 dih113
c  37 cn114   = ; 36 cnc114      41 dih114
c 114 cc115    3= 7 ccn115      36 dih115
c 115 cc116    114 ccc116      37 dih116
o 115 oc117    114= occ117      37 dih117
c  39 cc118    3= 8 ccc118      37 dih118
h  58 hc119    = 57 hcc119      55 dih119
h  57 hc120    = 58 hcc120      59 dih120
h  57 hc121   = 58 hcc121      59 dih121
h  58 hc122   = ; 57 hcc122      55 dih122
h  72 hc123  &nbs= p; 68 hcc123      67 dih123
h  72 hc124  &nb= sp; 68 hcc124      67 dih124
h  72 hc125  &n= bsp; 68 hcc125      67 dih125
h  68 hc126  &= nbsp; 67 hcc126      61 dih126
h  73 hc127  =   70 hcc127      69 dih127
h  73 hc128 =   70 hcc128      69 dih128
h  74 hc129    73 hcc129      70 dih129
h  7= 4 hc130    73 hcc130      70 dih130
h  = 81 hc131    77 hcn131      75 dih131
h = 81 hc132    77 hcn132      75 dih132
h = ; 78 hc133    77 hcn133      75 dih133
h&nbs= p; 78 hc134    77 hcn134      75 dih134
h&nb= sp; 82 hc135    81 hcc135      77 dih135
h&n= bsp; 83 hc136    82 hcc136      81 dih136
h&= nbsp; 83 hc137    82 hcc137      81 dih137
h=   83 hc138    82 hcc138      81 dih138
= h  84 ho139    82 hoc139      81 dih139
= h  79 hc140    78 hcc140      77 dih140 h  85 hc141    79 hcc141      78 dih141
h  85 hc142    79 hcc142      7= 8 dih142
h  85 hc143    79 hcc143      = 78 dih143
h  80 ho144    79 hoc144     = 78 dih144
h  86 hc145    63 hcc145     = ; 62 dih145
h  86 hc146    63 hcc146    &nbs= p; 62 dih146
h  86 hc147    63 hcc147    &nb= sp; 62 dih147
h  63 hc148    62 hcc148    &n= bsp; 61 dih148
h  87 hc149    65 hcc149    &= nbsp; 64 dih149
h  87 hc150    65 hcc150    =   64 dih150
h  88 hc151    87 hcc151   =   65 dih151
h  88 hc152    87 hcc152   = ;   65 dih152
h  95 hc153    91 hcn153  &nbs= p;   89 dih153
h  95 hc154    91 hcn154      89 dih154
h  92 hc155    9= 1 hcn155      89 dih155
h  92 hc156    = 91 hcn156      89 dih156
h  96 hc157    = 95 hcc157      91 dih157
h  97 hc158   = 96 hcc158      95 dih158
h  97 hc159   = ; 96 hcc159      95 dih159
h  97 hc160  &nbs= p; 96 hcc160      95 dih160
h  98 ho161  &nb= sp; 96 hoc161      95 dih161
h  93 hc162  &n= bsp; 92 hcc162      91 dih162
h  99 hc163  &= nbsp; 93 hcc163      92 dih163
h  99 hc164  =   93 hcc164      92 dih164
h  99 hc165 =   93 hcc165      92 dih165
h  94 ho166 = ;   93 hoc166      92 dih166
h  67 hc167    61 hcn167      59 dih167
h  6= 7 hc168    61 hcn168      59 dih168
h  = 62 hc169    61 hcn169      59 dih169
h = 62 hc170    61 hcn170      59 dih170
h 100 = hc171    51 hcc171      50 dih171
h 100 hc17= 2    51 hcc172      50 dih172
h 100 hc173&nb= sp;   51 hcc173      50 dih173
h  51 hc174&n= bsp;   50 hcc174      49 dih174
h 101 hc175 =   53 hcc175      52 dih175
h 101 hc176  &nb= sp; 53 hcc176      52 dih176
h 102 hc177    = 101 hcc177      53 dih177
h 102 hc178    101 = hcc178      53 dih178
h 109 hc179    105 hcn1= 79    103 dih179
h 109 hc180    105 hcn180    103 dih180
h 106 hc181    105 hcn181&n= bsp;   103 dih181
h 106 hc182    105 hcn182  &nbs= p; 103 dih182
h 110 hc183    109 hcc183    105 d= ih183
h 111 hc184    110 hcc184    109 dih184 h 111 hc185    110 hcc185    109 dih185
h 111 h= c186    110 hcc186    109 dih186
h 112 ho187 = ;   110 hoc187    109 dih187
h 107 hc188    = 106 hcc188    105 dih188
h 113 hc189    107 hcc18= 9    106 dih189
h 113 hc190    107 hcc190  &= nbsp; 106 dih190
h 113 hc191    107 hcc191    10= 6 dih191
h 108 ho192    107 hoc192    106 dih192 =
h  47 hc193    46 hcc193      48 dih193=
h  47 hc194    46 hcc194      48 dih194
h  47 hc195    46 hcc195     = ; 48 dih195
h  46 hc196    48 hcc196    &nbs= p; 49 dih196
h  42 hc197    43 hcc197    &nb= sp; 45 dih197
h  42 hc198    43 hcc198    &n= bsp; 45 dih198
h  41 hc199    42 hcc199    &= nbsp; 43 dih199
h  41 hc200    42 hcc200    =   43 dih200
h 114 hc201    37 hcn201    &nbs= p; 36 dih201
h 114 hc202    37 hcn202      3= 6 dih202
h  38 hc203    37 hcn203      = 36 dih203
h  38 hc204    37 hcn204     = 36 dih204
h 115 hc205    114 hcc205      37 = dih205
h 116 hc206    115 hcc206    114 dih206 h 116 hc207    115 hcc207    114 dih207
h 116 hc208    115 hcc208    114 dih208
h 117 ho= 209    115 hoc209    114 dih209
h  39 hc210&= nbsp;   38 hcc210      37 dih210
h 118 hc211 = ;   39 hcc211      38 dih211
h 118 hc212  &n= bsp; 39 hcc212      38 dih212
h 118 hc213   = 39 hcc213      38 dih213
h  40 ho214   = ; 39 hoc214      38 dih214
h  48 hc215  &nbs= p; 49 hcn215      55 dih215
h  48 hc216  &nb= sp; 49 hcn216      55 dih216
h  50 hc217  &n= bsp; 49 hcn217      55 dih217
h  50 hc218  &= nbsp; 49 hcn218      55 dih218
h  17 hc219  =   18 hcc219      19 dih219
h  16 hc220 =   17 hcc220      18 dih220
h  20 hc221    15 hcc221      16 dih221
h  1= 9 hc222    18 hcc222      17 dih222
h  = 23 hn223    21 hns223      18 dih223
h = 27 hn224    24 hnc224      23 dih224
h = ; 28 hc225    27 hcn225      24 dih225
h&nbs= p; 29 hc226    28 hcc226      27 dih226
h&nb= sp; 29 hc227    28 hcc227      27 dih227
h&n= bsp; 30 hc228    29 hcc228      28 dih228
h&= nbsp; 31 hc229    30 hcc229      29 dih229
h=   31 hc230    30 hcc230      29 dih230
= h  32 hc231    31 hcc231      30 dih231
= h  32 hc232    31 hcc232      30 dih232 h  33 hc233    28 hcc233      27 dih233
h  33 hc234    28 hcc234      2= 7 dih234
h  34 hc235    30 hcc235      = 29 dih235
h  34 hc236    30 hcc236     = 29 dih236
h  34 hc237    30 hcc237     = ; 29 dih237
h  14 hc238    15 hcc238    &nbs= p; 16 dih238
h  13 hc239    14 hcc239    &nb= sp; 15 dih239
h  13 hc240    14 hcc240    &n= bsp; 15 dih240
h  14 hc241    15 hcc241    &= nbsp; 16 dih241
h  12 hn242    13 hnc242    =   14 dih242
h  3 hc243      4 hcn243  &= nbsp;   6 dih243
h  8 hc244      2 hcc244&n= bsp;     3 dih244
h  8 hc245      2 hc= c245      3 dih245
h  8 hc246      2 hcc246      3 dih246
h  11 hc247=     10 hcc247      1 dih247
h  11 hc24= 8    10 hcc248      1 dih248
h  11 hc2= 49    10 hcc249      1 dih249
h  10 hc= 250      1 hcc250      2 dih250
h = 10 hc251      1 hcc251      2 dih251
h=   3 hc252      4 hcn252      6 dih252 =

cc2        1.353150
cc3     = ;   1.503366
ccc3        111.619
nc4  =       1.498567
ncc4        103.171dih4          2.792
cn5      &= nbsp; 1.447759
cnc5        108.949
dih5  &n= bsp;     -5.142
cn6       =20 1.445325
cnc6        121.593
dih6    &= nbsp; -160.373
oc7        1.227299
ocn7  &= nbsp;     119.275
dih7        -6.353
c= c8        1.471325
ccc8        = 121.997
dih8      -177.351
oc9      &n= bsp; 1.219849
ocn9        121.511
dih9  &nb= sp;     -20.098
cc10        1.481016
cc= c10      126.303
dih10      179.612
c= c11        1.513784
ccc11      112.1= 50
dih11      112.372
nc12       = 1.409903
ncn12      116.257
dih12     = ; 178.704
cn13        1.473859
cnc13   = ;   121.301
dih13      -171.851
cc14        1.531147
ccn14   =   112.786
dih14        99.823
cc15  &= nbsp;     1.493490
ccc15      109.530
dih15=       -176.961
cc16        1.395081ccc16      119.801
dih16        83= .243
cc17        1.388983
ccc17    &nbs= p; 120.268
dih17      -177.506
cc18    &nbs= p;   1.397639
ccc18      120.902
dih18  &nb= sp;     -0.976
cc19        1.397711
ccc= 19      118.380
dih19        0.008<= br>cc20        1.389258
ccc20      1= 21.001
dih20        0.589
sc21    &nbs= p;   1.783458
scc21     =20 121.007
dih21      -179.985
os22      =   1.460345
osc22      109.371
dih22   =     39.561
ns23        1.761842
nsc23&= nbsp;       97.048
dih23      -72.950
= cn24        1.448464
cns24      126.= 924
dih24      -165.761
oc25       = ; 1.223376
ocn25      121.799
dih25    &nbs= p; -18.515
os26        1.448794
osc26  &nbs= p;   110.726
dih26      172.124
nc27  &nbs= p;     1.415635
ncn27      114.848
dih27&nb= sp;     159.444
cn28        1.486462
c= nc28      121.390
dih28      164.088
= cc29        1.535835
ccn29      110.753
dih29      -111.132
cc30   =     1.527339
ccc30      110.356
dih30 = ;     179.748
cc31        1.528531
ccc= 31      109.963
dih31        58.157<= br>cc32        1.520293
ccc32      1= 11.057
dih32      -56.556
cc33      &n= bsp; 1.520847
ccc33      111.365
dih33    &= nbsp;   56.497
cc34        1.518774
ccc34&nb= sp;     110.427
dih34      -179.429
on35&nb= sp;       2.805104
ons35      121.332
= dih35        58.390
co36        = 1.235317
con36      144.730
dih36     =   84.027
nc37        1.406662
nco37      116.955
dih37     = ; -135.500
cn38        1.486910
cnc38   = ;   121.545
dih38      -178.122
cc39   = ;     1.543561
ccn39      112.039
dih39&nbs= p;     110.885
oc40        1.417415
oc= c40      106.901
dih40      -74.938
c= c41        1.520201
ccn41      122.0= 87
dih41        -0.087
cc42      &= nbsp; 1.525476
ccc42      111.083
dih42    =   110.196
cc43        1.514546
ccc43  =     114.027
dih43      -109.259
oc44  =       1.215272
occ44      128.506
dih4= 4        15.936
oc45        1.363314
occ45      111.305
dih45   = ;   -163.555
co46        1.437850
coc46 = ;     119.977
dih46      -170.516
cc47 = ;       1.526424
cco47      110.428
di= h47      -83.614
cc48        1.54657= 2
cco48      105.353
dih48      158.3= 17
nc49        1.486524
ncc49     = 112.696
dih49      -79.769
cn50     =   1.485073
cnc50      117.014
dih50   = ;     92.595
cc51        1.544424
ccn51=       114.972
dih51        91.288oc52        1.438959
occ52      106= .008
dih52      -69.163
co53        1.360671
coc53      120.341
dih53 = ;     141.409
oc54        1.216080
oco= 54      120.653
dih54        9.733<= br>cn55        1.421861
cnc55      1= 19.873
dih55      -69.890
oc56      &n= bsp; 1.226515
ocn56      117.633
dih56    &= nbsp;   -7.832
cc57        1.517291
ccn57&nb= sp;     119.883
dih57      174.029
cc58&nb= sp;       1.516944
ccc58      112.901
= dih58      136.986
cc59        1.516= 733
ccc59      113.506
dih59      -73= .205
oc60        1.226077
occ60    &nbs= p; 123.638
dih60        -5.429
nc61        1.423133
ncc61      118.780
dih= 61      171.779
cn62        1.487358=
cnc62      120.077
dih62        = 17.985
cc63        1.545230
ccn63    &n= bsp; 112.529
dih63      -84.322
oc64    &n= bsp;   1.435827
occ64      106.230
dih64  &= nbsp;   -65.277
co65        1.363142
coc65&= nbsp;     119.507
dih65      151.096
oc66&= nbsp;       1.215784
oco66      119.973dih66        10.244
cn67       = ; 1.484226
cnc67      120.262
dih67    &nbs= p; 175.320
cc68        1.546464
ccn68  &nbs= p;   116.259
dih68     =20 -64.855
oc69        1.438604
occ69    =   106.854
dih69      -48.776
co70    =     1.363286
coc70      119.516
dih70 =     151.630
oc71        1.215407
oco7= 1      120.323
dih71        15.080cc72        1.524157
ccc72      10= 9.435
dih72      -168.502
cc73      &nb= sp; 1.516829
cco73      112.403
dih73    &n= bsp; -166.194
cc74        1.521189
ccc74  &n= bsp;   111.921
dih74      136.842
cc75  &n= bsp;     1.520503
ccc75      112.281
dih75&= nbsp;     -71.618
oc76        1.227100occ76      122.209
dih76     =20 -46.773
nc77        1.420564
ncc77    =   119.804
dih77      129.943
cn78    =     1.482471
cnc78      121.153
dih78 =       20.861
cc79        1.545177ccn79      114.607
dih79        84.= 235
oc80        1.417496
occ80     = ; 106.997
dih80      -79.911
cn81     = ;   1.483287
cnc81      121.071
dih81  &nbs= p;   -172.217
cc82        1.551860
ccn82&nbs= p;     115.427
dih82      -86.771
cc83&nbs= p;       1.525863
ccc83      111.481
d= ih83      108.539
oc84        1.4116= 69
occ84      110.200
dih84      -126.093
cc85        1.527252
ccc85 =     109.878
dih85      158.702
cc86 =       1.524784
ccc86      109.789
dih= 86      175.463
cc87        1.515475=
cco87      112.813
dih87      -170.82= 6
cc88        1.521639
ccc88      = 111.359
dih88      121.510
cc89      =   1.521383
ccc89      112.340
dih89   =   -78.168
oc90        1.227850
occ90 =     121.584
dih90      -49.949
nc91 =       1.416850
ncc91      120.582
dih= 91      133.437
cn92        1.487169=
cnc92      121.861
dih92     =20 -11.572
cc93        1.543831
ccn93    =   112.255
dih93      110.151
oc94    =     1.418240
occ94      107.008
dih94 =     -78.948
cn95        1.488919
cnc9= 5      120.764
dih95      -171.394
cc9= 6        1.549974
ccn96      111.525=
dih96      -107.216
cc97        1= .523766
ccc97      111.717
dih97      =   90.165
oc98        1.417796
occ98  &n= bsp;   109.839
dih98      -151.370
cc99  &n= bsp;     1.527369
ccc99      109.795
dih99&= nbsp;     159.554
cc100      1.523390
ccc1= 00      109.800
dih100      172.717
cc101      1.515919
cco101    &nbs= p; 111.520
dih101    -171.110
cc102      1= .518081
ccc102      112.764
dih102     = 158.185
cc103      1.518546
ccc103    &nbs= p; 113.907
dih103      -75.533
oc104    &nbs= p; 1.227514
occ104      123.048
dih104    &= nbsp; -23.542
nc105      1.422610
ncc105   =   119.010
dih105      160.532
cn106   =   1.487827
cnc106      120.550
dih106  &nb= sp;   -20.987
cc107      1.544222
ccn107  &= nbsp;   112.327
dih107      110.226
oc108  &= nbsp;   1.416685
occ108      107.083
dih108 = ;     -76.580
cn109     =20 1.489138
cnc109      121.088
dih109    -17= 7.346
cc110      1.547133
ccn110      = 111.156
dih110    -112.935
cc111      1.52= 5301
ccc111      111.609
dih111      8= 3.388
oc112      1.418728
occ112      = 105.553
dih112    -154.219
cc113      1.52= 7947
ccc113      109.835
dih113      16= 2.005
cn114      1.489271
cnc114      = 120.333
dih114    -160.028
cc115      1.54= 6245
ccn115      112.699
dih115    -109.407=
cc116      1.525619
ccc116      112.1= 46
dih116      79.230
oc117      1.41= 8497
occ117      105.138
dih117   =20 -158.703
cc118      1.527512
ccc118    &nb= sp; 109.731
dih118      163.663
hc119    &nb= sp; 1.115930
hcc119      110.460
dih119    =   50.092
hc120      1.119923
hcc120   = ;   109.631
dih120      51.629
hc121   = ;   1.116467
hcc121      109.475
dih121  &n= bsp;   165.647
hc122      1.112415
hcc122  =     108.629
dih122      166.029
hc123  =     1.097608
hcc123      111.509
dih123&nbs= p;   -175.982
hc124      1.097708
hcc124  =     110.228
dih124      -56.537
hc125  =     1.098350
hcc125      112.183
dih125&nbs= p;     63.339
hc126     =20 1.118645
hcc126      109.952
dih126    &nbs= p; 70.496
hc127      1.108144
hcc127    &n= bsp; 107.843
dih127    -102.487
hc128      = 1.110410
hcc128      110.917
dih128    &nbs= p; 13.177
hc129      1.108884
hcc129    &n= bsp; 109.653
dih129      168.705
hc130    &n= bsp; 1.114153
hcc130      109.971
dih130   =   53.034
hc131      1.118229
hcn131  &nbs= p;   106.958
dih131      150.118
hc132  &nbs= p;   1.116214
hcn132      108.186
dih132  &= nbsp;   37.601
hc133      1.109677
hcn133 =     107.550
dih133    -154.193
hc134  &nbs= p;   1.114494
hcn134      108.337
dih134      -39.537
hc135     = 1.119849
hcc135      110.915
dih135    &nb= sp; -15.141
hc136      1.104090
hcc136    &= nbsp; 111.557
dih136      168.361
hc137    &= nbsp; 1.097095
hcc137      110.794
dih137   = ;   -71.174
hc138      1.106453
hcc138  &nb= sp;   112.371
dih138      48.595
ho139  &nb= sp;   0.950737
hoc139      107.880
dih139  =     -79.946
hc140      1.124429
hcc140 = ;     110.178
dih140      37.716
hc141 = ;     1.098447
hcc141      111.593
dih141&n= bsp;     177.754
hc142      1.097665
hcc142=       110.881
dih142      -62.756
hc143      1.098119
hcc143    &nbs= p; 111.859
dih143      57.388
ho144    &nbs= p; 0.947674
hoc144      106.678
dih144    = -174.975
hc145      1.097790
hcc145    &nbs= p; 111.387
dih145    -179.960
hc146      1= .097691
hcc146      110.563
dih146     = -60.505
hc147      1.098151
hcc147    &nbs= p; 112.036
dih147      59.558
hc148    &nbs= p; 1.125014
hcc148      109.587
dih148    &= nbsp; 54.427
hc149      1.108111
hcc149   =   107.747
dih149    -118.192
hc150    &nbs= p; 1.109923
hcc150      111.351
dih150    &= nbsp; -2.347
hc151      1.108669
hcc151      109.430
dih151      162.783
hc152 =     1.113807
hcc152      110.017
dih152&nb= sp;     47.373
hc153      1.113962
hcn153&= nbsp;     108.085
dih153      131.468
hc154&= nbsp;     1.111115
hcn154      110.714
dih1= 54      16.119
hc155      1.113549
hc= n155      108.655
dih155    -129.286
hc156&= nbsp;     1.113671
hcn156      110.361
dih1= 56      -13.241
hc157      1.124758
hc= c157      110.008
dih157      -32.004
h= c158      1.100703
hcc158      111.277dih158    -177.247
hc159      1.097150
hc= c159      110.759
dih159      -57.227
hc160      1.099379
hcc160    &nbs= p; 111.981
dih160      62.744
ho161    &nbs= p; 0.949767
hoc161      106.108
dih161    &= nbsp; 79.038
hc162      1.125466
hcc162   =   110.102
dih162      38.733
hc163   =   1.098359
hcc163      111.623
dih163  &nb= sp;   177.042
hc164      1.104153
hcc164  &= nbsp;   111.060
dih164      -63.678
hc165  &= nbsp;   1.097938
hcc165      111.903
dih165 = ;     56.461
ho166      0.947729
hoc166&nb= sp;     106.495
dih166    -173.370
hc167  &= nbsp;   1.110125
hcn167      107.383
dih167 = ;     170.796
hc168     =20 1.111540
hcn168      107.623
dih168    &nbs= p; 56.553
hc169      1.112294
hcn169    &n= bsp; 110.318
dih169      37.222
hc170    &n= bsp; 1.110494
hcn170      109.000
dih170   =   153.301
hc171      1.097208
hcc171  &nbs= p;   111.495
dih171      179.447
hc172  &nbs= p;   1.103752
hcc172      110.255
dih172  &= nbsp;   -61.169
hc173      1.098475
hcc173 =     112.250
dih173      58.621
hc174 =     1.118556
hcc174      110.368
dih174&nb= sp;     51.423
hc175      1.108773
hcc175&= nbsp;     107.701
dih175      -80.822
hc176&= nbsp;     1.110924
hcc176      109.999
dih176      34.193
hc177     = 1.109871
hcc177      109.513
dih177    &nb= sp; 164.411
hc178      1.114752
hcc178    &= nbsp; 109.710
dih178      48.973
hc179    &= nbsp; 1.112744
hcn179      108.385
dih179   = ;   125.777
hc180      1.117239
hcn180  &nb= sp;   111.646
dih180        9.746
hc181 = ;     1.111613
hcn181      108.663
dih181&n= bsp;   -129.169
hc182      1.114399
hcn182 = ;     110.207
dih182      -13.087
hc183 = ;     1.124728
hcc183      110.119
dih183&n= bsp;     -38.792
hc184      1.098443
hcc184=       111.738
dih184   =20 -179.073
hc185      1.097416
hcc185    &nb= sp; 110.789
dih185      -59.454
hc186    &nb= sp; 1.100498
hcc186      111.948
dih186    =   60.154
ho187      0.947702
hoc187   = ;   106.946
dih187    -162.520
hc188    &nb= sp; 1.125109
hcc188      109.885
dih188    =   41.296
hc189      1.098424
hcc189   = ;   111.593
dih189      178.346
hc190   = ;   1.097619
hcc190      110.952
dih190  &n= bsp;   -62.096
hc191      1.098197
hcc191  =     111.851
dih191      58.026
ho192  =     0.947722
hoc192      106.647
dih192&nbs= p;   -175.032
hc193     =20 1.097621
hcc193      111.586
dih193    &nbs= p; 176.539
hc194      1.103899
hcc194    &n= bsp; 110.570
dih194      -64.304
hc195    &n= bsp; 1.097935
hcc195      112.115
dih195   =   55.732
hc196      1.119539
hcc196  &nbs= p;   110.928
dih196      39.595
hc197  &nbs= p;   1.110631
hcc197      109.128
dih197  &= nbsp;   -41.102
hc198      1.111788
hcc198 =     107.412
dih198      72.443
hc199 =     1.115914
hcc199      108.990
dih199&nb= sp;     131.510
hc200      1.113040
hcc200&= nbsp;     111.406
dih200      15.515
hc201&= nbsp;     1.115074
hcn201      107.965
dih201      128.837
hc202     = 1.119686
hcn202      110.388
dih202    &nb= sp; 14.535
hc203      1.111239
hcn203    &= nbsp; 108.947
dih203    -128.075
hc204     = 1.114841
hcn204      110.284
dih204    &nb= sp; -11.788
hc205      1.124431
hcc205    &= nbsp; 109.870
dih205      -43.065
hc206    &= nbsp; 1.099123
hcc206      111.730
dih206   = ;   177.835
hc207      1.097017
hcc207  &nb= sp;   110.973
dih207      -62.103
hc208  &nb= sp;   1.101284
hcc208      111.545
dih208  =     57.613
ho209      0.949248
hoc209 = ;     107.202
dih209   =20 -164.655
hc210      1.125186
hcc210    &nb= sp; 110.119
dih210      42.790
hc211    &nb= sp; 1.098376
hcc211      111.607
dih211    =   178.333
hc212      1.097614
hcc212   = ;   110.900
dih212      -62.087
hc213   = ;   1.098294
hcc213      111.826
dih213  &n= bsp;   57.928
ho214      0.947717
hoc214  =     106.589
dih214    -173.890
hc215   = ;   1.111288
hcn215      109.995
dih215  &n= bsp;   129.421
hc216      1.114655
hcn216  =     109.118
dih216      13.196
hc217  =     1.109999
hcn217      108.155
dih217&nbs= p;     165.845
hc218     =20 1.113070
hcn218      107.848
dih218    &nbs= p; 51.164
hc219      1.107921
hcc219    &n= bsp; 121.142
dih219    -178.753
hc220      = 1.100750
hcc220      119.483
dih220    &nbs= p; 179.801
hc221      1.096315
hcc221    &n= bsp; 119.994
dih221      179.467
hc222    &n= bsp; 1.099367
hcc222      119.650
dih222   = -179.599
hn223      1.021297
hns223    &n= bsp; 115.865
dih223      45.924
hn224    &n= bsp; 0.998064
hnc224      117.837
dih224   =   11.792
hc225      1.119885
hcn225  &nbs= p;   108.846
dih225        8.959
hc226 =     1.110482
hcc226      110.617
dih226      -58.798
hc227     = 1.114863
hcc227      110.831
dih227    &nb= sp; 57.670
hc228      1.118335
hcc228    &= nbsp; 108.517
dih228      -60.412
hc229    &= nbsp; 1.108774
hcc229      109.843
dih229   = ;   65.416
hc230      1.107322
hcc230  &nb= sp;   109.825
dih230    -178.576
hc231    &= nbsp; 1.107027
hcc231      109.887
dih231   = ;   178.401
hc232      1.108635
hcc232  &nb= sp;   109.937
dih232      -65.561
hc233  &nb= sp;   1.108968
hcc233      110.545
dih233  =     58.265
hc234      1.107412
hcc234 = ;     110.370
dih234      -58.601
hc235      1.097711
hcc235    &nbs= p; 111.234
dih235      178.231
hc236    &nbs= p; 1.098582
hcc236      111.768
dih236    &= nbsp; -61.739
hc237      1.098120
hcc237   =   111.299
dih237      58.309
hc238   =   1.108946
hcc238      109.525
dih238  &nb= sp;   -38.412
hc239      1.112268
hcc239  &= nbsp;   110.370
dih239      -53.276
hc240  &= nbsp;   1.108694
hcc240      110.186
dih240 = ;     64.238
hc241      1.109015
hcc241&nb= sp;     110.387
dih241    -154.563
hn242  &= nbsp;   1.012567
hnc242      117.755
dih242 = ;     -53.664
hc243     =20 1.107171
hcn243      109.869
dih243    &nbs= p; 79.902
hc244      1.103481
hcc244    &n= bsp; 110.280
dih244    -174.864
hc245      = 1.097749
hcc245      111.087
dih245    &nbs= p; -54.667
hc246      1.097994
hcc246    &n= bsp; 110.883
dih246      65.274
hc247    &n= bsp; 1.097453
hcc247      110.803
dih247   = -179.495
hc248      1.097589
hcc248    &n= bsp; 111.701
dih248      -59.678
hc249    &n= bsp; 1.097908
hcc249      111.710
dih249   =   60.692
hc250      1.114794
hcc250  &nbs= p;   108.006
dih250      -9.380
hc251  &nbs= p;   1.107501
hcc251      109.227
dih251    -124.825
hc252      1.1= 08548
hcn252      112.138
dih252      -= 39.361

Unfortunately for us at the end Gaussian03 reports a Segmenta= tion fault, which is shown below:

The electronic state of the init= ial guess is 1-A.
Warning!  Cutoffs for single-point calculations = used.
Requested convergence on RMS density matrix=3D1.00D-04 within 128= cycles.
Requested convergence on MAX density matrix=3D1.00D-02.
Re= quested convergence on            energy=3D5= .00D-05.
No special actions if energy rises.
Warning! T( 168, 508)= =3D0.33543966D+02 is big!
          T( 168, 168= )=3D0.27820722D+02 T( 508, 508)=3D0.64818162D+01
Warning! T( 568, 664)= =3D0.15280314D+02 is big!
          T( 568, 568= )=3D0.15584288D+02 T( 664, 664)=3D0.13618421D+02
Inv2 failed in DMIVCS.=
Error termination via Lnk1e in /home/sapo/bin/g03/l502.exe at Wed Nov 25 08:44:2= 7 2009.


Could You help us solve this problem please.
Thank Yo= u for all Your help.

Best regards,

Bosko.



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