Gaussian 09 23-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 35 35 (5D, 7F) 6-311+G(d,p) RB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=ethanol) nosymm scf=maxcyc=512 240.21399999999988 1 1 AuxInfo=1/0/N:30,8,27,6,24,5,26,4,22,14,16,12,13,18,11,3,23,2,21,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV: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/rA:35nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHHH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s8;/rC:-.0031,-.0021,-.0936;-.0282,-1.1695,-.9581;-.022,-.7317,-2.313;-.1608,-2.5294,-.6526;-.0882,-1.6403,-3.3481;-.2131,-3.4514,-1.7052;-.2443,-2.8723,.372;-.1705,-3.0138,-3.0297;-.0898,-1.3179,-4.3843;-.3032,-4.5102,-1.4875;-.0047,-.0069,1.3363;-.7043,.9899,2.0683;.6932,-1.0083,2.0621;-.7163,.9663,3.4508;-1.2984,1.7256,1.539;.7049,-.9931,3.4458;1.2833,-1.7445,1.5289;-.0028,-.0141,4.168;-1.2897,1.712,3.9933;1.2729,-1.7461,3.9838;.0255,1.1717,-.9496;.1557,2.5295,-.6337;.0262,.7436,-2.3076;.2128,3.4589,-1.6794;.2332,2.8652,.3938;.0973,1.6597,-3.3358;.1773,3.0308,-3.0072;.1041,1.3447,-4.3742;.301,4.5162,-1.4537;.0205,.0056,5.6701;.764,.7332,6.0228;-.948,.3111,6.0787;.2894,-.9702,6.0836;.2328,3.7631,-3.8068;-.2224,-3.7403,-3.8348; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-127798.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=ethano 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2201,72=4,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=4/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single point 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 12 12 12 12 12 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 12 1 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 0 1 1 0 1 1 1 1 1 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 /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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= 530 RedAO= T EigKep= 1.40D-06 NBF= 530 NBsUse= 521 1.00D-06 EigRej= 9.23D-07 NBFU= 521 Grimme-D3 -0.0308844756 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Ethanol 24.852000 1.852593 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 0 240.21399999999988 AuxInfo=1/0/N:30,8,27,6,24,5,26,4,22,14,16,12,13,18,11,3,23,2,21,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV: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/rA:35nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHHH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s8;/rC:-.0031,-.0021,-.0936;-.0282,-1.1695,-.9582;-.022,-.7317,-2.313;-.1608,-2.5294,-.6527;-.0882,-1.6403,-3.3481;-.2131,-3.4514,-1.7052;-.2443,-2.8723,.372;-.1705,-3.0138,-3.0296;-.0898,-1.3179,-4.3843;-.3032,-4.5102,-1.4875;-.0047,-.0069,1.3363;-.7043,.9899,2.0683;.6932,-1.0083,2.0621;-.7163,.9663,3.4509;-1.2984,1.7256,1.539;.7049,-.9931,3.4458;1.2833,-1.7445,1.5289;-.0028,-.0142,4.168;-1.2897,1.712,3.9933;1.2729,-1.7461,3.9838;.0255,1.1717,-.9496;.1557,2.5295,-.6337;.0262,.7436,-2.3076;.2128,3.4589,-1.6794;.2332,2.8652,.3938;.0973,1.6597,-3.3358;.1773,3.0308,-3.0072;.1041,1.3447,-4.3742;.301,4.5162,-1.4537;.0205,.0056,5.6701;.764,.7332,6.0228;-.948,.3111,6.0787;.2894,-.9702,6.0836;.2328,3.7631,-3.8068;-.2224,-3.7403,-3.8348; 0.000000 1.452901 0.000000 2.336325 1.423881 0.000000 2.593215 1.400093 2.451127 0.000000 3.644518 2.436594 1.378898 2.839199 0.000000 3.812994 2.408152 2.793334 1.400235 2.448347 0.000000 2.917689 2.171509 3.441092 1.083736 3.921887 2.156699 0.000000 4.209353 2.777181 2.396603 2.425868 1.412297 1.395481 3.405421 0.000000 4.488762 3.429928 2.153722 3.924034 1.085235 3.426988 5.006258 2.172001 0.000000 4.728174 3.393479 3.877804 2.154206 3.426896 1.084667 2.478739 2.152844 4.315903 0.000000 1.429963 2.572348 3.720684 3.216168 4.961738 4.599915 3.032797 5.303863 5.869577 5.323814 0.000000 2.479853 3.778843 4.756638 4.481566 6.052680 5.848558 4.243240 6.504126 6.880422 6.561656 1.420840 0.000000 2.478811 3.109412 4.441835 3.226957 5.502751 4.580728 2.685109 5.540238 6.501187 5.084880 1.420076 2.438367 0.000000 3.742939 4.947154 6.048752 5.419135 7.308502 6.808369 4.943299 7.624674 8.185347 7.385767 2.434041 1.382776 2.795351 0.000000 2.707084 4.028792 4.744022 4.919650 6.056211 6.205190 4.859404 6.678840 6.768277 7.002543 2.171761 1.083797 3.422678 2.137972 0.000000 3.743134 4.468044 5.810418 4.461731 6.870572 5.780908 3.725618 6.839665 7.877048 6.141951 2.434357 2.795624 1.383831 2.420509 3.878291 0.000000 2.706138 2.869792 4.182044 2.731396 5.067170 3.951191 2.223424 4.950209 6.085455 4.389112 2.171442 3.423177 1.083764 3.878189 4.325182 2.138648 0.000000 4.261654 5.254815 6.520670 5.439699 7.690468 6.808355 4.757795 7.799509 8.651573 7.231150 2.831693 2.430797 2.430546 1.408726 3.408433 1.407414 3.407824 0.000000 4.614787 5.866115 6.881015 6.391293 8.159491 7.764825 5.934793 8.538580 8.989136 8.350319 3.415442 2.137673 3.880881 1.085906 2.454380 3.405255 4.963958 2.160125 0.000000 4.614639 5.142744 6.508100 4.915842 7.457859 6.122157 4.076118 7.271757 8.489110 6.329226 3.415551 3.881191 2.138494 3.405520 4.964053 1.085811 2.454940 2.158939 4.304103 0.000000 1.452983 2.341820 2.341805 3.717653 3.697727 4.690473 4.262960 4.677969 4.243703 5.716691 2.571988 3.110195 3.777323 4.467215 2.872712 4.946435 4.028458 5.253237 5.143296 5.865754 0.000000 2.593397 3.717735 3.672427 5.068814 4.981412 6.087251 5.509106 6.047705 5.378642 7.106039 3.215547 3.226610 4.480182 4.459551 2.735173 5.417830 4.920854 5.436149 4.915962 6.391383 1.400112 0.000000 2.336334 2.341779 1.476084 3.672389 2.603641 4.244759 4.508654 3.831221 2.928538 5.327562 3.720499 4.443272 4.754802 5.810346 4.185068 6.047998 4.742259 6.519826 6.509230 6.879959 1.423874 2.451085 0.000000 3.813137 4.690501 4.244731 6.087212 5.373778 6.923463 6.670938 6.623162 5.497861 7.988069 4.599316 4.580723 5.846853 5.778949 3.955527 6.806684 6.205991 6.804500 6.122835 7.764516 2.408177 1.400233 2.793266 0.000000 2.918052 4.263259 4.508865 5.509327 5.865589 6.671189 5.757385 6.815140 6.358750 7.630436 3.032145 2.683268 4.242530 3.721972 2.226179 4.942103 4.862170 4.753029 4.074984 5.935775 2.171616 1.083761 3.441153 2.156642 0.000000 3.644580 3.697710 2.603602 4.981382 3.305239 5.373804 5.865394 4.691139 3.162379 6.453136 4.961463 5.504115 6.050632 6.870275 5.071019 7.307278 6.054700 7.688840 7.459314 8.158241 2.436646 2.839187 1.378914 2.448289 3.921921 0.000000 4.209497 4.677994 3.831195 6.047685 4.691120 6.623183 6.814932 6.054684 4.569443 7.707568 5.303448 5.541054 6.502161 6.838618 4.954640 7.623090 6.678496 7.796627 7.273078 8.537712 2.777273 2.425909 2.396597 1.395490 3.405439 1.412264 0.000000 4.488762 4.243619 2.928428 5.378567 3.162313 5.497841 6.358541 4.569418 2.669671 6.540471 5.869339 6.502785 6.878236 7.877079 6.089203 8.184106 6.766083 8.650319 8.490783 8.987510 3.429958 3.924029 2.153723 3.426958 5.006307 1.085239 2.171984 0.000000 4.728342 5.716746 5.327548 7.106024 6.453121 7.988091 7.630203 7.707566 6.540494 9.046597 5.323139 5.084334 6.560083 6.139353 4.393342 7.383855 7.004053 7.226359 6.329606 8.350288 3.393503 2.154204 3.877741 1.084670 2.478626 3.426834 2.152827 4.315872 0.000000 5.763774 6.731795 8.017217 6.814436 9.167793 8.148679 6.035062 9.210813 10.141755 8.469294 4.333858 3.803513 3.807641 2.527964 4.665212 2.532466 4.669850 1.502395 2.727610 2.735108 6.721567 6.791614 8.011722 8.122656 6.005153 9.156807 9.190813 10.133549 8.436387 0.000000 6.208010 7.278809 8.499947 7.487392 9.704250 8.842348 6.778400 9.841715 10.641588 9.221498 4.806374 4.226048 4.327167 2.976632 5.034216 3.102303 5.157869 2.141652 3.048728 3.250106 7.025030 6.921385 8.362953 8.188851 6.042589 9.427886 9.336116 10.435871 8.391886 1.098429 0.000000 6.252071 7.249516 8.506819 7.348410 9.664950 8.676734 6.572288 9.727349 10.623786 8.994898 4.845720 4.074696 4.535105 2.718181 4.767908 3.371203 5.468544 2.156344 2.535385 3.681438 7.147351 7.155121 8.453721 8.452496 6.343251 9.567816 9.550700 10.556477 8.716661 1.094608 1.764167 0.000000 6.259499 7.051754 8.405815 6.929009 9.463010 8.189920 6.043579 9.350904 10.480575 8.378823 4.852979 4.577342 4.041915 3.419487 5.517519 2.670431 4.725802 2.160807 3.749322 2.445116 7.356842 7.575523 8.568469 8.938025 6.862090 9.781523 9.932951 10.712622 9.322706 1.093472 1.769347 1.781278 0.000000 5.293376 5.702055 4.743324 7.049764 5.432351 7.527540 7.856086 6.833217 5.123908 8.608869 6.381266 6.563986 7.577726 7.835576 5.922236 8.685896 7.739897 8.827260 8.207696 9.598220 3.862924 3.405314 3.377514 2.149098 4.295472 2.159766 1.085673 2.487439 2.471577 10.196805 10.299655 10.537234 10.964853 0.000000 5.293237 3.862836 3.377507 3.405280 2.159777 2.149081 4.295487 1.085677 2.487422 2.471593 6.381708 7.579790 6.563198 8.687689 7.740251 7.836688 5.917663 8.830455 9.599224 8.206233 5.702034 7.049782 4.743355 7.527515 7.856291 5.432369 6.833207 5.123884 8.608860 10.219277 10.869957 10.733926 10.310666 7.517207 0.000000 0.5286268 0.2560029 0.1767082 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 543 543 543 545 545 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -770.836484346763 -770.965321745854 -0.128837399091 -771.162911299771 -0.197589553917 -771.191297972860 -0.028386673089 -771.206490825604 -0.015192852744 -771.206757089375 -0.000266263770 -771.206794217538 -0.000037128163 -771.206795936868 -0.000001719330 -771.206796163317 -0.000000226449 -771.206796200932 -0.000000037615 -771.206796203032 -0.000000002100 -771.206796203218 -0.000000000186 -771.206796203234 -0.000000000016 -771.206796203259 -0.000000000025 -771.206796203 14 7.674762518302e+02 -4.480611056980e+03 1.586344174075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1190300 IEndB= 1190300 NGot= 5502926848 MDV= 5502302767 LenX= 5502302767 LenY= 5501999717 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2248.100S 2024-05-23T10:58:33.000 -10.22578 -10.22576 -10.22460 -10.22459 -10.22183 -10.22145 -10.22075 -10.22073 -10.21441 -10.21439 -10.20908 -10.20907 -10.20727 -10.20715 -10.18553 -0.94537 -0.90278 -0.88827 -0.85443 -0.82459 -0.79948 -0.79209 -0.78322 -0.75855 -0.74485 -0.70321 -0.67113 -0.65145 -0.63631 -0.62977 -0.61272 -0.60171 -0.56081 -0.53814 -0.53742 -0.50810 -0.50601 -0.49195 -0.48390 -0.47786 -0.47167 -0.46068 -0.45882 -0.45766 -0.44708 -0.44473 -0.44264 -0.41033 -0.40438 -0.40205 -0.39649 -0.39225 -0.38616 -0.38324 -0.37083 -0.36984 -0.34341 -0.32283 -0.29508 -0.29101 -0.28147 -0.26127 -0.17307 -0.07260 -0.05701 -0.04855 -0.04285 -0.00975 -0.00609 0.00447 0.00534 0.00645 0.01803 0.02102 0.02364 0.03252 0.03388 0.03781 0.04076 0.04458 0.04794 0.05465 0.05883 0.06052 0.06088 0.06790 0.07349 0.08163 0.08328 0.08659 0.09507 0.09600 0.09843 0.10065 0.11049 0.11171 0.11331 0.11974 0.12086 0.12116 0.12508 0.13228 0.13369 0.13710 0.13905 0.14072 0.14986 0.15152 0.15326 0.15524 0.15827 0.16120 0.16305 0.16484 0.17148 0.17581 0.17916 0.17938 0.18352 0.18558 0.18782 0.18896 0.19217 0.19236 0.19779 0.20102 0.20181 0.20340 0.21179 0.21360 0.22034 0.22354 0.22598 0.22800 0.23024 0.23198 0.23335 0.23495 0.23709 0.23765 0.24359 0.24554 0.24925 0.25355 0.25572 0.25766 0.26398 0.26565 0.26826 0.27268 0.27366 0.28078 0.28376 0.28556 0.28848 0.29300 0.29753 0.30269 0.30671 0.30811 0.31343 0.31750 0.32014 0.32540 0.33399 0.33806 0.34236 0.34838 0.36130 0.36808 0.37667 0.39341 0.39626 0.40799 0.41649 0.43228 0.45349 0.45617 0.47327 0.48019 0.48834 0.49102 0.50272 0.50783 0.51190 0.51617 0.52180 0.52923 0.53127 0.53551 0.54182 0.54608 0.55271 0.55775 0.56424 0.56546 0.56849 0.57353 0.57589 0.58456 0.58658 0.59046 0.59757 0.60177 0.60609 0.61530 0.62249 0.62427 0.63205 0.63583 0.64028 0.64598 0.64860 0.65286 0.65593 0.66480 0.67248 0.67391 0.67965 0.68371 0.69390 0.69601 0.69832 0.70584 0.70681 0.70838 0.71291 0.71913 0.72525 0.73557 0.73718 0.75075 0.75903 0.76229 0.76527 0.78489 0.79117 0.79913 0.79968 0.80189 0.81049 0.81547 0.82894 0.83036 0.84388 0.85317 0.85921 0.86163 0.87871 0.88609 0.88788 0.88903 0.90264 0.91409 0.92062 0.92303 0.92776 0.93107 0.94164 0.94706 0.95602 0.96274 0.96667 0.98199 0.98590 0.99329 0.99507 0.99681 1.01981 1.02201 1.02257 1.03870 1.04182 1.04692 1.07096 1.07391 1.08135 1.09631 1.09854 1.10040 1.12048 1.12309 1.13776 1.15508 1.19815 1.21592 1.22627 1.24291 1.28725 1.29167 1.30720 1.31622 1.33171 1.34912 1.38092 1.41064 1.42004 1.42904 1.43358 1.45449 1.46061 1.46830 1.48046 1.48648 1.49029 1.49879 1.50849 1.51498 1.51810 1.53206 1.54023 1.54164 1.54326 1.54541 1.55469 1.56435 1.57962 1.58670 1.59965 1.60433 1.61330 1.62183 1.64858 1.65053 1.65544 1.66654 1.68293 1.68925 1.69306 1.70309 1.70483 1.72004 1.72146 1.73074 1.73871 1.74949 1.76238 1.76403 1.78662 1.79975 1.80758 1.81169 1.82423 1.83055 1.83589 1.84387 1.86007 1.86567 1.87474 1.87774 1.89083 1.90114 1.90230 1.91789 1.92373 1.92651 1.93596 1.93899 1.94049 1.94732 1.95629 1.96846 1.97996 1.98747 1.99902 2.02847 2.04386 2.04671 2.05316 2.05891 2.07947 2.09467 2.10153 2.10927 2.11669 2.15013 2.16559 2.17926 2.20562 2.21852 2.22722 2.23370 2.28902 2.29447 2.31115 2.33108 2.33327 2.34974 2.37950 2.38703 2.38927 2.40073 2.40542 2.41369 2.41801 2.42696 2.43409 2.44298 2.49768 2.49919 2.53486 2.55657 2.56799 2.59197 2.59582 2.61358 2.61487 2.61956 2.64642 2.65831 2.66178 2.67654 2.68326 2.68675 2.69660 2.70942 2.71603 2.71916 2.72523 2.72952 2.74098 2.74638 2.75114 2.76127 2.76177 2.76873 2.77845 2.79290 2.79792 2.81015 2.81308 2.81375 2.82144 2.82633 2.83386 2.84915 2.85434 2.86609 2.88778 2.89160 2.90927 2.91803 2.92308 2.93527 2.94873 2.97469 2.98605 3.00409 3.04121 3.06605 3.06973 3.08250 3.16020 3.16389 3.18499 3.21031 3.21624 3.22963 3.25847 3.31211 3.33357 3.34338 3.37267 3.37604 3.40101 3.45356 3.49141 3.49445 3.49892 3.54308 3.56228 3.58455 3.60436 3.62309 3.65651 3.67488 3.75849 3.78213 3.81335 3.89059 3.97148 3.99974 4.00185 4.02341 4.05460 4.10466 4.12779 4.16692 4.21966 4.29375 4.41831 4.52659 4.71023 4.78895 4.80157 4.82596 23.44922 23.65515 23.68894 23.84718 23.88899 23.89651 23.89703 23.91286 23.92599 23.94428 23.95296 23.99132 24.01977 24.02506 24.06160 24.07489 24.07945 24.13447 24.14515 24.14561 Mulliken charges: 1 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 C C C C C C H C H H C C C C H C H C H H C C C C H C C H H C H H H H H 0.987516 0.610036 0.280419 -0.401062 -0.257210 -0.404302 0.182933 -0.383643 0.162854 0.168535 0.902187 -0.617731 -0.662431 -0.465855 0.177307 -0.536266 0.177468 0.460660 0.161756 0.160719 0.591503 -0.403152 0.256362 -0.400570 0.182884 -0.259559 -0.385505 0.162786 0.168536 -0.498292 0.198096 0.168551 0.164025 0.175213 0.175236 1.00000 0.0490 0.0703 0.4882 0.4957 -117.2701 -77.3665 -52.4138 -2.2204 0.2046 0.4167 -34.9200 4.9836 29.9363 -2.2204 0.2046 0.4167 -0.6314 -0.2067 52.1629 0.5824 0.5831 18.0775 1.5327 2.0415 -49.0934 -18.6626 -241.3643 -2073.4383 -4008.9851 -22.3952 -3.3207 23.2847 -2.6601 5.8786 13.4602 -505.7021 -957.2341 -1064.5711 3.7883 2.9064 -30.4632 GINC-KIMIK2191 EGARCIAP 2024-05-23T00:00:00.000 0 Single point 1 1 Version=EM64L-G09RevD.01 HF=-771.2067962 RMSD=4.919e-09 Dipole=0.0181337,0.0270817,0.1951328 Quadrupole=-25.9621526,3.705209,22.2569436,-1.6507848,0.152102,0.3098379 PG=C01 [X(C20H15)] 0 -0.003123 -0.002096 -0.093626 0 -0.028187 -1.169522 -0.958154 0 -0.021964 -0.731682 -2.313032 0 -0.16084 -2.529423 -0.652651 0 -0.088208 -1.64034 -3.348074 0 -0.21311 -3.45138 -1.70523 0 -0.244307 -2.872271 0.37203 0 -0.170512 -3.013808 -3.029648 0 -0.089781 -1.317946 -4.384315 0 -0.303158 -4.510156 -1.487544 0 -0.004656 -0.006864 1.336328 0 -0.7043 0.989861 2.068328 0 0.693214 -1.008276 2.062115 0 -0.716254 0.966262 3.450851 0 -1.298441 1.72565 1.538964 0 0.704871 -0.993137 3.445814 0 1.283268 -1.744491 1.528853 0 -0.002829 -0.014154 4.168011 0 -1.289713 1.711981 3.99329 0 1.27287 -1.746108 3.98377 0 0.025505 1.171667 -0.949559 0 0.155695 2.529462 -0.633718 0 0.026172 0.743607 -2.307565 0 0.212839 3.45892 -1.679421 0 0.23316 2.86524 0.393798 0 0.097251 1.659669 -3.335759 0 0.177283 3.030837 -3.007153 0 0.104107 1.344656 -4.37425 0 0.300977 4.516183 -1.453734 0 0.020471 0.00564 5.670095 0 0.764033 0.733159 6.022767 0 -0.947988 0.311091 6.078694 0 0.289387 -0.970248 6.083626 0 0.232779 3.763083 -3.806792 0 -0.222373 -3.74028 -3.834784