Gaussian 16 3-Jul-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 UPBEPBE Gen SP #p upbepbe/gen scf=(qc,conver=5) pop=(regular) nosymm scrf=(pcm,solvent=EthylEthanoate) EmpiricalDispersion=GD3BJ guess=(alter,read) 2882.567999999992 0 1 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g16 /home/programes/qq/gaussian/g16.A03/g16/l1.exe "/scratch/76574/Gau-124489.inp" -scrdir="/scratch/76574/" chk=c60.chk mem=64000MB #p upbepbe/gen scf=(qc,conver=5) pop=(regular) nosymm scrf=(pcm,solven 1/38=1,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,25=1,30=1,70=2201,72=118,74=1009,116=2,124=41/1,2,3 4/5=1,8=1/1 5/5=2,6=5,8=3,38=6,53=118/8 6/28=1/1 99/5=1,9=1/99 C1M 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/programes/qq/gaussian/g16.A03/g16/l101.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 3360 RedAO= T EigKep= 5.03D-05 NBF= 3360 NBsUse= 3360 1.00D-06 EigRej= -1.00D+00 NBFU= 3360 (5D, 7F) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 def2SVP 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 240 240 240 1.00e+00 60 T Grimme-D3(BJ) -0.8031697648 PCM UFF Total charges None On-the-fly selection EthylEthanoate 5.986700 1.883207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2882.567999999992 AuxInfo=1/0/N:1,2,12,3,6,13,4,10,35,11,33,9,7,16,27,19,5,14,34,20,8,15,54,55,25,17,38,21,36,18,59,50,53,49,26,28,39,24,37,22,58,51,56,52,30,29,40,23,57,45,60,48,31,32,43,46,44,42,47,41;61,62,72,63,66,73,64,70,95,71,93,69,67,76,87,79,65,74,94,80,68,75,114,115,85,77,98,81,96,78,119,110,113,109,86,88,99,84,97,82,118,111,116,112,90,89,100,83,117,105,120,108,91,92,103,106,104,102,107,101;121,122,132,123,126,133,124,130,155,131,153,129,127,136,147,139,125,134,154,140,128,135,174,175,145,137,158,141,156,138,179,170,173,169,146,148,159,144,157,142,178,171,176,172,150,149,160,143,177,165,180,168,151,152,163,166,164,162,167,161;181,182,192,183,186,193,184,190,215,191,213,189,187,196,207,199,185,194,214,200,188,195,234,235,205,197,218,201,216,198,239,230,233,229,206,208,219,204,217,202,238,231,236,232,210,209,220,203,237,225,240,228,211,212,223,226,224,222,227,221/E:4*(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60)/CRV:4*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3/rA:240nC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3/rB:s1;s1;s2;s4;s2;s6;s5s7;;s9;s3s9;s1s10;s6s12;s10;s14;s13s15;;s17;s11s17;s9s18;s14s20;s18;s22;s21s23;;s25;s19s25;s17s26;s22s28;s26;s30;s29s31;s4;s33;s3s27s33;s25s34;s30s36;s5s34;s38;s37s39;;s31s41;s40s42;s41;;s23s45;s32s41s46;s44s45;;s15s49;s24s45s50;s48s49;;s7s53;s16s49s54;s52s53;s43;s39s57;s8s53s58;s44s56s57;;s61;s61;s62;s64;s62;s66;s65s67;;s69;s63s69;s61s70;s66s72;s70;s74;s73s75;;s77;s71s77;s69s78;s74s80;s78;s82;s81s83;;s85;s79s85;s77s86;s82s88;s86;s90;s89s91;s64;s93;s63s87s93;s85s94;s90s96;s65s94;s98;s97s99;;s91s101;s100s102;s101;;s83s105;s92s101s106;s104s105;;s75s109;s84s105s110;s108s109;;s67s113;s76s109s114;s112s113;s103;s99s117;s68s113s118;s104s116s117;;s121;s121;s122;s124;s122;s126;s125s127;;s129;s123s129;s121s130;s126s132;s130;s134;s133s135;;s137;s131s137;s129s138;s134s140;s138;s142;s141s143;;s145;s139s145;s137s146;s142s148;s146;s150;s149s151;s124;s153;s123s147s153;s145s154;s150s156;s125s154;s158;s157s159;;s151s161;s160s162;s161;;s143s165;s152s161s166;s164s165;;s135s169;s144s165s170;s168s169;;s127s173;s136s169s174;s172s173;s163;s159s177;s128s173s178;s164s176s177;;s181;s181;s182;s184;s182;s186;s185s187;;s189;s183s189;s181s190;s186s192;s190;s194;s193s195;;s197;s191s197;s189s198;s194s200;s198;s202;s201s203;;s205;s199s205;s197s206;s202s208;s206;s210;s209s211;s184;s213;s183s207s213;s205s214;s210s216;s185s214;s218;s217s219;;s211s221;s220s222;s221;;s203s225;s212s221s226;s224s225;;s195s229;s204s225s230;s228s229;;s187s233;s196s229s234;s232s233;s223;s219s237;s188s233s238;s224s236s237;/rC:90,6470,129,1870,67,3670;90,6670,128,6970,68,7170;91,2770,130,3970,67,0570;91,3970,129,3370,69,7070;90,8770,129,4770,71,0870;89,3970,128,0770,69,0270;88,8670,128,2770,70,2870;89,6370,128,9370,71,3470;89,3870,131,1070,65,6670;88,7070,129,8570,66,0470;90,6370,131,3670,66,1770;89,3270,128,9170,66,8470;88,5370,128,2270,67,8570;87,3070,130,1670,66,2170;86,5570,129,5470,67,2070;87,2170,128,5470,68,0370;90,0370,133,6970,66,6670;88,7070,133,4270,66,1170;90,9970,132,6970,66,6670;88,4070,132,1770,65,6570;87,1070,131,5870,65,9870;87,7270,134,1970,66,8870;86,4770,133,6470,67,2070;86,1670,132,3170,66,6970;91,6870,133,3770,68,9170;90,7170,134,4670,68,8570;91,8370,132,5170,67,8470;89,9070,134,6170,67,7570;88,4670,134,9670,67,8770;90,2070,134,6370,70,2070;88,8470,134,8770,70,2970;87,9570,135,0070,69,1670;92,0070,130,6070,69,3970;91,9370,131,4970,70,5070;91,9870,131,0970,68,1170;91,7370,132,8270,70,2470;90,8370,133,6170,71,0670;91,1470,130,8370,71,5370;90,2670,131,5670,72,3070;90,0570,132,9670,71,9970;86,7470,133,9470,70,9070;88,0870,134,2170,71,3770;88,6570,133,2770,72,2270;86,0870,132,7670,71,2470;85,3270,132,4970,68,9270;85,9270,133,7870,68,5770;86,6670,134,4270,69,5270;85,3270,132,0370,70,2370;85,6870,129,7770,69,3870;85,5870,130,2670,67,9970;85,4570,131,6070,67,7870;85,4870,130,6170,70,4770;87,3170,129,4270,71,6470;87,4670,128,5770,70,4670;86,6570,128,7070,69,3870;86,3570,130,4570,71,6470;88,0070,132,0470,72,5870;88,9770,130,9570,72,5670;88,6870,129,6870,72,1470;86,7370,131,7870,72,1070;98,0770,132,5670,69,2370;96,7070,132,1170,69,4870;98,7170,132,1670,68,0770;96,1170,131,2470,68,5970;95,2870,130,1070,69,0870;96,5970,131,8870,70,9170;95,8570,1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0.0052639 0.0052008 0.0051241 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 2210 2160 2167 2189 2210 MxSgAt= 240 MxSgA2= 240. 1 -9128.39130869607 -9128.39342237673 -0.002113680661 -9128.39342238 1.0001 PT25224.700S Thu Jul 3 10:57:18 2025 -9.95003 -9.94985 -9.94937 -9.94918 -9.94908 -9.94874 -9.94864 -9.94823 -9.94812 -9.94805 -9.94792 -9.94778 -9.94775 -9.94774 -9.94772 -9.94771 -9.94760 -9.94759 -9.94756 -9.94725 -9.94724 -9.94721 -9.94719 -9.94719 -9.94712 -9.94705 -9.94704 -9.94693 -9.94692 -9.94686 -9.94685 -9.94680 -9.94671 -9.94663 -9.94661 -9.94656 -9.94630 -9.94618 -9.94616 -9.94614 -9.94599 -9.94588 -9.94582 -9.94577 -9.94566 -9.94564 -9.94562 -9.94556 -9.94553 -9.94552 -9.94548 -9.94535 -9.94532 -9.94529 -9.94524 -9.94522 -9.94520 -9.94512 -9.94511 -9.94507 -9.94496 -9.94492 -9.94484 -9.94482 -9.94481 -9.94476 -9.94475 -9.94470 -9.94469 -9.94468 -9.94458 -9.94458 -9.94449 -9.94442 -9.94437 -9.94431 -9.94422 -9.94418 -9.94414 -9.94410 -9.94408 -9.94407 -9.94400 -9.94397 -9.94388 -9.94388 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1.72223 1.72327 1.72353 1.72618 1.72701 1.72880 1.72910 1.72972 1.73321 1.73508 1.73524 1.73900 1.73948 1.74080 1.74365 1.74493 1.74691 1.74858 1.74862 1.75109 1.75574 1.75677 1.75823 1.76170 1.76214 1.76416 1.76814 1.76949 1.77444 1.78138 1.78449 1.78621 1.78787 1.78928 1.78988 1.79145 1.79189 1.79272 1.79445 1.79614 1.79646 1.79842 1.80015 1.80126 1.80155 1.80332 1.80432 1.80454 1.80660 1.80765 1.80806 1.80873 1.81134 1.81232 1.81305 1.81513 1.81545 1.81615 1.81627 1.81734 1.81757 1.81771 1.81995 1.82072 1.82214 1.82254 1.82408 1.82622 1.82668 1.82765 1.82803 1.82912 1.83022 1.83150 1.83262 1.83274 1.83460 1.83627 1.83646 1.83749 1.83822 1.83981 1.84180 1.84182 1.84311 1.84507 1.84578 1.84717 1.84725 1.84947 1.85110 1.85330 1.85362 1.85478 1.85640 1.85684 1.85750 1.85823 1.85955 1.86043 1.86146 1.86203 1.86252 1.86374 1.86457 1.86515 1.86557 1.86629 1.86706 1.86747 1.86807 1.87045 1.87096 1.87174 1.87242 1.87325 1.87396 1.87415 1.87518 1.87625 1.87724 1.87845 1.87887 1.87932 1.88070 1.88244 1.88259 1.88349 1.88410 1.88589 1.88612 1.88678 1.88782 1.88832 1.88884 1.88993 1.89107 1.89242 1.89300 1.89332 1.89496 1.89662 1.89697 1.89762 1.89925 1.90037 1.90113 1.90224 1.90255 1.90376 1.90438 1.90487 1.90661 1.90763 1.90954 1.91048 1.91179 1.91356 1.91446 1.91494 1.91576 1.91685 1.91750 1.91869 1.91982 1.92048 1.92185 1.92248 1.92351 1.92426 1.92665 1.92696 1.92703 1.92815 1.92875 1.92946 1.93012 1.93051 1.93121 1.93177 1.93276 1.93375 1.93488 1.93515 1.93608 1.93640 1.93780 1.93830 1.93879 1.94042 1.94057 1.94163 1.94228 1.94332 1.94407 1.94574 1.94658 1.94805 1.94809 1.94834 1.94876 1.95048 1.95219 1.95245 1.95344 1.95428 1.95531 1.95611 1.95687 1.95804 1.95853 1.95942 1.96028 1.96094 1.96149 1.96184 1.96268 1.96329 1.96405 1.96520 1.96573 1.96674 1.96808 1.96977 1.97088 1.97127 1.97305 1.97509 1.97602 1.97646 1.97771 1.97809 1.97960 1.98190 1.98313 1.98435 1.98572 1.98704 1.98890 1.99120 1.99321 1.99338 1.99497 1.99569 1.99683 1.99877 1.99916 2.00137 2.00219 2.00405 2.00450 2.00545 2.00612 2.00678 2.00806 2.00929 2.00981 2.01060 2.01100 2.01197 2.01306 2.01414 2.01476 2.01525 2.01581 2.01617 2.01707 2.01773 2.01795 2.01871 2.01925 2.02052 2.02063 2.02176 2.02271 2.02335 2.02367 2.02434 2.02499 2.02614 2.02635 2.02667 2.02732 2.02754 2.02834 2.02887 2.02998 2.03148 2.03225 2.03312 2.03353 2.03448 2.03536 2.03593 2.03686 2.03735 2.03790 2.03915 2.03974 2.04046 2.04242 2.04349 2.04446 2.04476 2.04546 2.04773 2.04865 2.04973 2.05003 2.05127 2.05334 2.05456 2.05550 2.05894 2.05943 2.06153 2.06295 2.06506 2.06644 2.06816 2.06921 2.07019 2.07291 2.07370 2.07455 2.07985 2.08084 2.08240 2.08548 2.08901 2.09179 2.09483 2.09808 2.10102 2.10424 2.10717 2.10929 2.11151 2.11244 2.11329 2.11467 2.11709 2.11830 2.11859 2.11941 2.12177 2.12338 2.12493 2.12700 2.12833 2.12990 2.13591 2.13689 2.14005 2.14503 2.15114 2.16020 2.16253 2.16546 2.17007 2.17018 2.17202 2.17334 2.17467 2.17520 2.17666 2.17820 2.17902 2.18218 2.18306 2.18486 2.18578 2.18624 2.18643 2.18789 2.18913 2.19020 2.19158 2.19207 2.19312 2.19495 2.19537 2.19587 2.19622 2.19798 2.19924 2.20031 2.20081 2.20109 2.20236 2.20593 2.20660 2.20907 2.21057 2.21219 2.21297 2.21398 2.21489 2.21796 2.21897 2.21999 2.22170 2.22626 2.23004 2.24954 2.25145 2.25884 2.26117 2.26196 2.26605 2.26673 2.26732 2.26869 2.26958 2.27002 2.27118 2.27287 2.27427 2.27532 2.27582 2.27751 2.27905 2.28132 2.28289 2.28336 2.28497 2.28669 2.28802 2.28930 2.28977 2.29010 2.29084 2.29146 2.29327 2.29457 2.29499 2.29681 2.30068 2.30176 2.30348 2.30472 2.30567 2.30734 2.30913 2.31017 2.31187 2.31570 2.31656 2.31713 2.31835 2.32008 2.32166 2.32311 2.32389 2.32598 2.32762 2.32894 2.33097 2.33217 2.33300 2.33448 2.33534 2.33652 2.33663 2.34017 2.34119 2.34255 2.34402 2.34465 2.34575 2.34908 2.35021 2.35071 2.35170 2.35389 2.35561 2.35591 2.35708 2.35885 2.35989 2.36291 2.36337 2.36435 2.36500 2.36608 2.36761 2.36952 2.36970 2.37050 2.37189 2.37245 2.37379 2.37484 2.37595 2.37621 2.37676 2.37841 2.37889 2.37970 2.38079 2.38296 2.38326 2.38424 2.38545 2.38648 2.38723 2.38836 2.39074 2.39097 2.39214 2.39315 2.39435 2.39674 2.39802 2.39825 2.39971 2.40077 2.40230 2.40246 2.40394 2.40574 2.40617 2.40706 2.40888 2.41050 2.41151 2.41333 2.41369 2.41480 2.41677 2.41708 2.41732 2.41827 2.41936 2.42197 2.42209 2.42420 2.42498 2.42682 2.42912 2.43005 2.43210 2.43255 2.43405 2.43464 2.43570 2.43673 2.43726 2.43864 2.44097 2.44227 2.44441 2.44504 2.44841 2.44964 2.45195 2.45474 2.45809 2.45890 2.46210 2.46398 2.46456 2.46961 2.47078 2.47308 2.47617 2.47682 2.47782 2.47976 2.48106 2.48247 2.48374 2.48447 2.48560 2.48661 2.48820 2.48950 2.49112 2.49167 2.49273 2.49381 2.49441 2.49595 2.49677 2.49831 2.49888 2.50069 2.50216 2.50326 2.50364 2.50536 2.50654 2.50747 2.50864 2.50877 2.50955 2.51099 2.51182 2.51279 2.51463 2.51513 2.51560 2.51790 2.51906 2.51987 2.52064 2.52170 2.52234 2.52345 2.52428 2.52545 2.52781 2.52820 2.52946 2.52996 2.53158 2.53340 2.53525 2.53590 2.53734 2.53928 2.53953 2.54251 2.54255 2.54608 2.54729 2.54853 2.55309 2.55482 2.55531 2.55643 2.55814 2.55914 2.56036 2.56167 2.56241 2.56269 2.56403 2.56473 2.56683 2.56718 2.56861 2.56977 2.57109 2.57182 2.57241 2.57321 2.57369 2.57436 2.57470 2.57512 2.57666 2.57803 2.57824 2.57946 2.58050 2.58129 2.58182 2.58303 2.58449 2.58461 2.58528 2.58707 2.58803 2.58955 2.59092 2.59303 2.59403 2.59527 2.59561 2.59621 2.59710 2.59829 2.59848 2.59908 2.59998 2.60052 2.60055 2.60179 2.60184 2.60296 2.60487 2.60575 2.60726 2.60870 2.60898 2.61009 2.61049 2.61221 2.61300 2.61402 2.61459 2.61502 2.61607 2.61652 2.61686 2.61825 2.61849 2.61930 2.61971 2.62096 2.62341 2.62350 2.62451 2.62520 2.62617 2.62640 2.62814 2.62937 2.63115 2.63285 2.63639 2.63791 2.64025 2.64376 2.64557 2.65167 2.65416 2.66230 2.67465 2.67905 2.68204 2.68478 2.68521 2.68549 2.68636 2.69005 2.69157 2.69378 2.69448 2.69519 2.69588 2.69680 2.69784 2.70029 2.70189 2.70250 2.70518 2.70881 2.71187 2.71318 2.71459 2.71722 2.71858 2.71938 2.72112 2.72208 2.72312 2.72374 2.72569 2.72608 2.72677 2.72703 2.72856 2.72997 2.73051 2.73128 2.73171 2.73244 2.73438 2.73468 2.73523 2.73671 2.73681 2.73851 2.73878 2.73913 2.73951 2.74117 2.74168 2.74260 2.74330 2.74481 2.74555 2.74622 2.74686 2.74732 2.74859 2.74952 2.75136 2.75188 2.75358 2.75378 2.75534 2.75650 2.75870 2.75992 2.76057 2.76291 2.76634 2.76661 2.76923 2.77135 2.77199 2.77442 2.77636 2.77839 2.78126 2.78732 2.78946 2.80325 2.80585 2.80787 2.81157 2.81290 2.81648 2.81851 2.81978 2.82003 2.82103 2.82214 2.82261 2.82349 2.82390 2.82458 2.82602 2.82658 2.82875 2.83012 2.83227 2.83259 2.83299 2.83460 2.83544 2.83732 2.83804 2.84033 2.84122 2.84167 2.84314 2.84499 2.84794 2.84852 2.85155 2.85449 2.85975 2.86361 2.86404 2.86773 2.86900 2.87207 2.87487 2.87500 2.87634 2.87815 2.88046 2.88170 2.88354 2.88559 2.88592 2.88766 2.88788 2.89087 2.89216 2.89478 2.89623 2.89829 2.89913 2.90194 2.90253 2.90770 2.91157 2.91558 2.92811 2.98566 2.98974 2.99126 2.99846 2.99887 3.00046 3.00298 3.00572 3.00963 3.01444 3.01537 3.01675 3.01789 3.01864 3.02200 3.02481 3.13642 3.13988 3.14111 3.14491 3.14587 3.14732 3.14927 3.15390 3.15505 3.15800 3.15897 3.16055 3.16224 3.16427 3.16461 3.16683 3.16965 3.17104 3.17733 3.17962 3.21235 3.21308 3.21392 3.21621 3.22148 3.22233 3.22372 3.22643 3.22806 3.22828 3.22908 3.23126 3.23372 3.23513 3.23691 3.24302 3.27081 3.27206 3.27355 3.27550 3.27881 3.27988 3.28115 3.28227 3.28918 3.29499 3.29767 3.30604 3.35659 3.36870 3.36982 3.37469 3.37743 3.38005 3.38040 3.38270 3.38502 3.38697 3.38729 3.39734 3.51217 3.52361 3.53419 3.53691 alpha 716 717 718 719 720 721 722 723 724 725 O O O O O V V V V V -0.205234 -0.204248 -0.203418 -0.202320 -0.199305 -0.151415 -0.149213 -0.148196 -0.147424 -0.146676 1.366467 1.367130 1.381197 1.370899 1.384282 1.411113 1.410255 1.406019 1.418670 1.418561 beta 716 717 718 719 720 721 722 723 724 725 O O O O O V V V V V -0.204905 -0.204216 -0.202922 -0.199742 -0.106642 -0.208804 -0.151319 -0.149233 -0.148145 -0.147332 1.370687 1.376835 1.372530 1.386407 1.524417 1.379348 1.411027 1.409968 1.404876 1.418105 9.040260196712D+03 7.4012 1.5425 3.9394 8.5250 47.5402 -908.8902 -754.1751 1114.1425 880.5462 643.4794 586.0485 -370.3818 -215.6667 1114.1425 880.5462 643.4794 -183821.5644 -447221.6536 -217875.9959 41070.5918 16218.8389 36091.4524 -36159.1387 -91952.2220 8594.8742 127283.4116 -47188129.1467 -127080572.9447 -33561901.6913 -23817205.0658 -9965569.8227 -25580209.9729 -21642168.4527 -18149558.7447 -28452907.5536 -8298422.7338 -6844711.1438 -17704101.6109 5594162.1577 9523982.8195 -4098666.8753 GINC-MAGINET217 MASIP 03-Jul-2025 4 C1M 0 1 716,735 Version=ES64L-G16RevA.03 HF=-9128.3934224 S2=1.000056 S2-1=0. S2A=0.000445 RMSD=8.804e-06 Dipole=2.9118428,0.6068799,1.5498904 Quadrupole=435.7127214,-275.3697994,-160.342922,828.3376479,654.6644859,478.4111982 PG=C01 [X(C240)] 0 90.647003 129.186996 67.366997 0 90.667 128.697006 68.717003 0 91.277 130.397003 67.056999 0 91.397003 129.337006 69.707001 0 90.876999 129.477005 71.086998 0 89.397003 128.076996 69.027 0 88.866997 128.276993 70.287003 0 89.637001 128.936996 71.347 0 89.387001 131.106995 65.667 0 88.707001 129.856995 66.046997 0 90.637001 131.367004 66.177002 0 89.327003 128.917007 66.847 0 88.537003 128.227005 67.857002 0 87.306999 130.167007 66.217003 0 86.556999 129.546997 67.207001 0 87.217003 128.546997 68.037003 0 90.037003 133.697006 66.667 0 88.707001 133.427002 66.116997 0 90.997002 132.697006 66.667 0 88.406998 132.177002 65.656998 0 87.107002 131.587006 65.987 0 87.726997 134.197006 66.887001 0 86.476997 133.647003 67.207001 0 86.167 132.317001 66.696999 0 91.686996 133.376999 68.917 0 90.717003 134.466995 68.857002 0 91.836998 132.516998 67.847 0 89.906998 134.617004 67.757004 0 88.467003 134.966995 67.876999 0 90.207001 134.636993 70.207001 0 88.847 134.876999 70.296997 0 87.957001 135.007004 69.167 0 92.007004 130.606995 69.397003 0 91.936996 131.496994 70.507004 0 91.987 131.097 68.116997 0 91.737 132.826996 70.247002 0 90.836998 133.617004 71.067001 0 91.147003 130.837006 71.537003 0 90.266998 131.567001 72.306999 0 90.056999 132.966995 71.997002 0 86.747002 133.947006 70.906998 0 88.086998 134.216995 71.376999 0 88.656998 133.276993 72.226997 0 86.086998 132.766998 71.247002 0 85.327003 132.496994 68.927002 0 85.927002 133.787003 68.577003 0 86.667 134.427002 69.527 0 85.327003 132.037003 70.237 0 85.686996 129.776993 69.387001 0 85.586998 130.266998 67.997002 0 85.457001 131.606995 67.787003 0 85.487 130.617004 70.476997 0 87.317001 129.427002 71.647003 0 87.467003 128.576996 70.467003 0 86.656998 128.707001 69.387001 0 86.357002 130.457001 71.647003 0 88.007004 132.046997 72.586998 0 88.976997 130.957001 72.567001 0 88.686996 129.686996 72.147003 0 86.737 131.787003 72.107002 0 98.077003 132.567001 69.237 0 96.707001 132.117004 69.487 0 98.717003 132.167007 68.077003 0 96.116997 131.246994 68.597 0 95.287003 130.106995 69.086998 0 96.597 131.886993 70.917 0 95.857002 130.787003 71.357002 0 95.156998 129.886993 70.446999 0 100.827003 131.766998 69.306999 0 100.107002 132.156998 70.516998 0 100.126999 131.746994 68.126999 0 98.787003 132.587006 70.487 0 97.866997 132.207001 71.537003 0 100.597 131.337006 71.616997 0 99.717003 130.987 72.616997 0 98.306999 131.397003 72.577003 0 101.207001 129.606995 67.487 0 101.887001 129.626999 68.777 0 100.336998 130.647003 67.196999 0 101.717003 130.697006 69.677002 0 101.607002 130.436996 71.107002 0 102.067001 128.276993 69.287003 0 101.906998 128.046997 70.647003 0 101.686996 129.156998 71.556999 0 98.686996 129.007004 66.336998 0 99.616997 127.946999 66.626999 0 99.027 130.317001 66.616997 0 100.806999 128.216995 67.266998 0 101.327003 127.387001 68.366997 0 98.836998 126.827003 67.126999 0 99.266998 126.027 68.177002 0 100.567001 126.336998 68.806999 0 96.757004 130.847 67.357002 0 96.406998 129.466995 67.077003 0 98.037003 131.266998 67.137001 0 97.317001 128.567001 66.546997 0 97.427002 127.226997 67.147003 0 95.527 129.016998 68.156998 0 95.567001 127.726997 68.626999 0 96.537003 126.777 68.086998 0 99.046997 125.656998 70.476997 0 98.327003 125.567001 69.207001 0 97.027 125.957001 69.186996 0 98.397003 126.037003 71.647003 0 100.327003 127.387001 72.317001 0 101.056999 126.936996 71.126999 0 100.406998 126.126999 70.237 0 99.067001 126.906998 72.597 0 98.436996 129.147003 73.376999 0 99.806999 129.617004 73.126999 0 100.737 128.746994 72.607002 0 98.086998 127.827003 73.167 0 95.967003 128.567001 72.207001 0 96.387001 129.947006 72.427002 0 97.556999 130.237 73.077003 0 96.787003 127.516998 72.537003 0 96.287003 126.347 70.387001 0 95.427002 127.467003 70.067001 0 95.266998 128.537003 70.946999 0 96.987 126.406998 71.577003 0 97.677002 135.296997 66.806999 0 98.717003 136.287003 66.777 0 96.946999 135.007004 65.696999 0 98.817001 137.037003 65.637001 0 99.097 138.466995 65.656998 0 98.677002 136.966995 68.077003 0 98.897003 138.337006 68.107002 0 99.097 139.106995 66.887001 0 94.906998 134.757004 67.056999 0 95.686996 135.057007 68.257004 0 95.516998 134.757004 65.817001 0 97.056999 135.296997 68.126999 0 97.717003 136.307007 68.946999 0 94.917 135.837006 69.226997 0 95.546997 136.826996 69.936996 0 96.967003 137.106995 69.777 0 93.567001 135.897003 64.847 0 92.936996 135.927002 66.156998 0 94.827003 135.347 64.696999 0 93.656998 135.457001 67.257004 0 93.607002 136.046997 68.597 0 92.277 137.237 66.347 0 92.376999 137.886993 67.537003 0 92.997002 137.266998 68.677002 0 95.556999 137.156998 63.237 0 94.266998 137.796997 63.477001 0 95.827003 135.977005 63.876999 0 93.287003 137.177002 64.196999 0 92.476997 137.987 65.086998 0 94.446999 139.227005 63.457001 0 93.677002 139.977005 64.296997 0 92.667 139.367004 65.147003 0 98.056999 136.737 64.457001 0 97.787003 137.987 63.777 0 97.156998 135.727005 64.467003 0 96.567001 138.216995 63.196999 0 95.876999 139.507004 63.297001 0 98.376999 139.046997 64.537003 0 97.766998 140.266998 64.696999 0 96.497002 140.516998 64.027 0 93.696999 141.126999 66.366997 0 94.357002 141.026993 65.067001 0 95.677002 141.307007 64.917 0 94.436996 141.376999 67.497002 0 93.277 139.617004 68.827003 0 92.516998 139.356995 67.597 0 92.626999 140.097 66.406998 0 94.266998 140.557007 68.707001 0 95.836998 139.156998 69.976997 0 94.817001 138.117004 70.037003 0 93.577003 138.326996 69.467003 0 95.556999 140.386993 69.366997 0 97.836998 140.447006 68.376999 0 98.077003 139.156998 69.007004 0 97.137001 138.557007 69.777 0 96.567001 141.016998 68.497002 0 96.476997 141.617004 66.107002 0 97.787003 140.987 65.967003 0 98.366997 140.356995 67.037003 0 95.866997 141.617004 67.357002 0 97.737 136.656998 77.327003 0 97.116997 137.966995 77.167 0 98.007004 135.936996 76.177002 0 96.827003 138.466995 75.906998 0 95.577003 139.207001 75.686996 0 96.177002 138.186996 78.257004 0 94.936996 138.796997 78.067001 0 94.686996 139.386993 76.737 0 97.156998 133.906998 77.296997 0 96.927002 134.686996 78.507004 0 97.667 134.537003 76.177002 0 97.217003 136.037003 78.537003 0 96.266998 136.996994 79.126999 0 95.677002 134.177002 79.077003 0 94.766998 135.087006 79.546997 0 95.037003 136.526993 79.577003 0 96.237 133.197006 74.717003 0 95.647003 132.557007 75.866997 0 97.266998 134.126999 74.827003 0 96.116997 132.897003 77.116997 0 95.196999 133.087006 78.257004 0 94.217003 132.317001 75.677002 0 93.347 132.587006 76.707001 0 93.857002 132.947006 78.027 0 96.196999 135.546997 73.126999 0 95.147003 134.576996 72.976997 0 97.247002 135.337006 74.016998 0 95.177002 133.417007 73.757004 0 93.936996 132.977005 74.397003 0 93.897003 135.276993 72.757004 0 92.717003 134.807007 73.347 0 92.726997 133.626999 74.196999 0 97.137001 137.707001 74.717003 0 96.037003 137.927002 73.787003 0 97.737 136.457001 74.827003 0 95.586998 136.867004 73.056999 0 94.156998 136.697006 72.737 0 95.067001 138.847 74.357002 0 93.707001 138.677002 74.177002 0 93.247002 137.587006 73.317001 0 91.196999 135.087006 75.137001 0 91.787003 135.716995 73.967003 0 92.037003 137.057007 73.976997 0 90.866997 135.856995 76.237 0 91.787003 134.097 77.717003 0 92.086998 133.276993 76.527 0 91.796997 133.796997 75.277 0 91.207001 135.367004 77.567001 0 92.766998 136.237 79.217003 0 93.327003 134.927002 79.397003 0 92.866997 133.847 78.656998 0 91.686996 136.477005 78.387001 0 92.656998 138.617004 77.757004 0 93.737 138.386993 78.737 0 93.766998 137.246994 79.516998 0 91.626999 137.686996 77.597 0 91.667 137.867004 75.116997 0 92.777 138.837006 75.277 0 93.266998 139.147003 76.537003 0 91.126999 137.307007 76.257004