Gaussian 16 15-Nov-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RHF GenECP SP #P #HF/GENECP 5D 7F # NOSYMM # SCRF=(SMD,SOLVENT=WATER) # SCF=(VSHIFT=1000,NOSYM,NOVARACC,MAXCYCLE=180,CONVER=4) # SP 554.6831999999999 0 1 AuxInfo=1/0/N:5,21,8,31,18,47,34,44,11,24,37,50,14,27,40,53,4,17,30,43,2,3,15,16,28,29,41,42;1/E:(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);/CRV:13.3,14.3,15.3,16.3,21-1,22.1,23-1,24.1,25-1,26.1,27-1,28.1;/rA:53HfOO1N4CHHCHHCHHC3OO1N4CHHCHHCHHC3OO1N4CHHCHHCHHC3OO1N4CHHCHHCHHC3/rB:s1;;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s2s3s11;s1;;s1;s17;s18;s18;s5s17;s21;s21;s17;s24;s24;s15s16s24;s1;;s1;s8s30;s31;s31;s30;s34;s34;s30;s37;s37;s28s29s37;s1;;s1;s34s43;s44;s44;s18s43;s47;s47;s43;s50;s50;s41s42s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/users/marcof/9981818-Hf-DOTA_conf0/Gau-584155.inp" -scrdir="/cluster/work/users/marcof/9981818-Hf-DOTA_conf0/" MEM=171000MB NPROCSHARED=40 CHK=Hf-DOTA_conf0 #P # HF/GENECP 5D 7F # NOSYMM # SCRF=(SMD,SOLVENT=WATER) # SCF=(VSHIFT 1/38=1,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,8=11,11=9,16=1,17=8,25=1,30=1,70=32201,72=1/1,2,3 4/9=2/1 5/5=2,6=4,7=180,10=1000,38=1,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Step 1 - PBEPBE-GD3MBJ-SMDwater_def2-TZVP-TZVPD-SDD 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 53 180 16 16 14 12 1 1 12 1 1 12 1 1 12 16 16 14 12 1 1 12 1 1 12 1 1 12 16 16 14 12 1 1 12 1 1 12 1 1 12 16 16 14 12 1 1 12 1 1 12 1 1 12 179.9468000 15.9949146 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 0 0 0 2 0 1 1 0 1 1 0 1 1 0 0 0 2 0 1 1 0 1 1 0 1 1 0 0 0 2 0 1 1 0 1 1 0 1 1 0 0 0 2 0 1 1 0 1 1 0 1 1 0 -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 /cluster/software/Gaussian/g16_C.01/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. (5D, 7F) 1 S 4 1.000 2.4000000000e+01 1.6000000000e+01 1.4400000000e+01 1.0304504667e+01 1.9369448644e-01 -3.5064630782e+00 4.3082581000e+00 -9.1045809742e-01 S 1 1.000 3.8426510824e+00 1.0000000000e+00 S 1 1.000 9.3296029049e-01 1.0000000000e+00 S 1 1.000 4.2615320942e-01 1.0000000000e+00 S 1 1.000 9.3366560195e-02 1.0000000000e+00 S 1 1.000 3.5532895141e-02 1.0000000000e+00 P 4 1.000 1.7000000000e+01 1.1738072097e+01 4.9203967161e+00 1.1251726138e+00 -3.0316491880e-02 1.0139279686e-01 -2.8227924657e-01 5.2032008501e-01 P 1 1.000 5.4220114055e-01 1.0000000000e+00 P 1 1.000 2.5659447877e-01 1.0000000000e+00 P 1 1.000 6.5000000000e-02 1.0000000000e+00 D 3 1.000 3.9820623229e+00 1.3077987772e+00 5.3272310298e-01 -4.2446023944e-02 1.8409232564e-01 4.1484423516e-01 D 1 1.000 2.0564954488e-01 1.0000000000e+00 D 1 1.000 7.3099858787e-02 1.0000000000e+00 F 1 1.000 3.1547000000e-01 1.0000000000e+00 2 S 6 1.000 2.7032382631e+04 4.0523871392e+03 9.2232722710e+02 2.6124070989e+02 8.5354641351e+01 3.1035035245e+01 2.1726302465e-04 1.6838662199e-03 8.7395616265e-03 3.5239968808e-02 1.1153519115e-01 2.5588953961e-01 S 2 1.000 1.2260860728e+01 4.9987076005e+00 3.9768730901e-01 2.4627849430e-01 S 1 1.000 1.1703108158e+00 1.0000000000e+00 S 1 1.000 4.6474740994e-01 1.0000000000e+00 S 1 1.000 1.8504536357e-01 1.0000000000e+00 S 1 1.000 7.0288026270e-02 1.0000000000e+00 P 4 1.000 6.3274954801e+01 1.4627049379e+01 4.4501223456e+00 1.5275799647e+00 6.0685103418e-03 4.1912575824e-02 1.6153841088e-01 3.5706951311e-01 P 1 1.000 5.2935117943e-01 4.4794207502e-01 P 1 1.000 1.7478421270e-01 2.4446069663e-01 P 1 1.000 5.1112745706e-02 1.0000000000e+00 D 1 1.000 2.3140000000e+00 1.0000000000e+00 D 1 1.000 6.4500000000e-01 1.0000000000e+00 D 1 1.000 1.4696477366e-01 1.0000000000e+00 F 1 1.000 1.4280000000e+00 1.0000000000e+00 3 S 6 1.000 2.7032382631e+04 4.0523871392e+03 9.2232722710e+02 2.6124070989e+02 8.5354641351e+01 3.1035035245e+01 2.1726302465e-04 1.6838662199e-03 8.7395616265e-03 3.5239968808e-02 1.1153519115e-01 2.5588953961e-01 S 2 1.000 1.2260860728e+01 4.9987076005e+00 3.9768730901e-01 2.4627849430e-01 S 1 1.000 1.1703108158e+00 1.0000000000e+00 S 1 1.000 4.6474740994e-01 1.0000000000e+00 S 1 1.000 1.8504536357e-01 1.0000000000e+00 S 1 1.000 7.0288026270e-02 1.0000000000e+00 P 4 1.000 6.3274954801e+01 1.4627049379e+01 4.4501223456e+00 1.5275799647e+00 6.0685103418e-03 4.1912575824e-02 1.6153841088e-01 3.5706951311e-01 P 1 1.000 5.2935117943e-01 4.4794207502e-01 P 1 1.000 1.7478421270e-01 2.4446069663e-01 P 1 1.000 5.1112745706e-02 1.0000000000e+00 D 1 1.000 2.3140000000e+00 1.0000000000e+00 D 1 1.000 6.4500000000e-01 1.0000000000e+00 D 1 1.000 1.4696477366e-01 1.0000000000e+00 F 1 1.000 1.4280000000e+00 1.0000000000e+00 4 S 6 1.000 1.9730800647e+04 2.9578958745e+03 6.7322133595e+02 1.9068249494e+02 6.2295441898e+01 2.2654161182e+01 2.1887984991e-04 1.6960708803e-03 8.7954603538e-03 3.5359382605e-02 1.1095789217e-01 2.4982972552e-01 S 2 1.000 8.9791477428e+00 3.6863002370e+00 4.0623896148e-01 2.4338217176e-01 S 1 1.000 8.4660076805e-01 1.0000000000e+00 S 1 1.000 3.3647133771e-01 1.0000000000e+00 S 1 1.000 1.3647653675e-01 1.0000000000e+00 S 1 1.000 6.8441605847e-02 1.0000000000e+00 P 4 1.000 4.9200380510e+01 1.1346790537e+01 3.4273972411e+00 1.1785525134e+00 5.5552416751e-03 3.8052379723e-02 1.4953671029e-01 3.4949305230e-01 P 1 1.000 4.1642204972e-01 4.5843153697e-01 P 1 1.000 1.4260826011e-01 2.4428771672e-01 D 1 1.000 1.6540000000e+00 1.0000000000e+00 D 1 1.000 4.6900000000e-01 1.0000000000e+00 D 1 1.000 1.2829642058e-01 1.0000000000e+00 F 1 1.000 1.0930000000e+00 1.0000000000e+00 5 S 6 1.000 1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01 2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.000 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.000 5.7696339419e-01 1.0000000000e+00 S 1 1.000 2.2972831358e-01 1.0000000000e+00 S 1 1.000 9.5164440028e-02 1.0000000000e+00 P 4 1.000 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.000 2.8887547253e-01 4.6445822433e-01 P 1 1.000 1.0056823671e-01 2.4955789874e-01 D 1 1.000 1.0970000000e+00 1.0000000000e+00 D 1 1.000 3.1800000000e-01 1.0000000000e+00 F 1 1.000 7.6100000000e-01 1.0000000000e+00 6 S 3 1.000 3.4061341000e+01 5.1235746000e+00 1.1646626000e+00 6.0251978000e-03 4.5021094000e-02 2.0189726000e-01 S 1 1.000 3.2723041000e-01 1.0000000000e+00 S 1 1.000 1.0307241000e-01 1.0000000000e+00 P 1 1.000 8.0000000000e-01 1.0000000000e+00 7 S 3 1.000 3.4061341000e+01 5.1235746000e+00 1.1646626000e+00 6.0251978000e-03 4.5021094000e-02 2.0189726000e-01 S 1 1.000 3.2723041000e-01 1.0000000000e+00 S 1 1.000 1.0307241000e-01 1.0000000000e+00 P 1 1.000 8.0000000000e-01 1.0000000000e+00 8 S 6 1.000 1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01 2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.000 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.000 5.7696339419e-01 1.0000000000e+00 S 1 1.000 2.2972831358e-01 1.0000000000e+00 S 1 1.000 9.5164440028e-02 1.0000000000e+00 P 4 1.000 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.000 2.8887547253e-01 4.6445822433e-01 P 1 1.000 1.0056823671e-01 2.4955789874e-01 D 1 1.000 1.0970000000e+00 1.0000000000e+00 D 1 1.000 3.1800000000e-01 1.0000000000e+00 F 1 1.000 7.6100000000e-01 1.0000000000e+00 9 S 3 1.000 3.4061341000e+01 5.1235746000e+00 1.1646626000e+00 6.0251978000e-03 4.5021094000e-02 2.0189726000e-01 S 1 1.000 3.2723041000e-01 1.0000000000e+00 S 1 1.000 1.0307241000e-01 1.0000000000e+00 P 1 1.000 8.0000000000e-01 1.0000000000e+00 10 S 3 1.000 3.4061341000e+01 5.1235746000e+00 1.1646626000e+00 6.0251978000e-03 4.5021094000e-02 2.0189726000e-01 S 1 1.000 3.2723041000e-01 1.0000000000e+00 S 1 1.000 1.0307241000e-01 1.0000000000e+00 P 1 1.000 8.0000000000e-01 1.0000000000e+00 11 S 6 1.000 1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01 2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.000 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.000 5.7696339419e-01 1.0000000000e+00 S 1 1.000 2.2972831358e-01 1.0000000000e+00 S 1 1.000 9.5164440028e-02 1.0000000000e+00 P 4 1.000 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.000 2.8887547253e-01 4.6445822433e-01 P 1 1.000 1.0056823671e-01 2.4955789874e-01 D 1 1.000 1.0970000000e+00 1.0000000000e+00 D 1 1.000 3.1800000000e-01 1.0000000000e+00 F 1 1.000 7.6100000000e-01 1.0000000000e+00 12 S 3 1.000 3.4061341000e+01 5.1235746000e+00 1.1646626000e+00 6.0251978000e-03 4.5021094000e-02 2.0189726000e-01 S 1 1.000 3.2723041000e-01 1.0000000000e+00 S 1 1.000 1.0307241000e-01 1.0000000000e+00 P 1 1.000 8.0000000000e-01 1.0000000000e+00 13 S 3 1.000 3.4061341000e+01 5.1235746000e+00 1.1646626000e+00 6.0251978000e-03 4.5021094000e-02 2.0189726000e-01 S 1 1.000 3.2723041000e-01 1.0000000000e+00 S 1 1.000 1.0307241000e-01 1.0000000000e+00 P 1 1.000 8.0000000000e-01 1.0000000000e+00 14 S 6 1.000 1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01 2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.000 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.000 5.7696339419e-01 1.0000000000e+00 S 1 1.000 2.2972831358e-01 1.0000000000e+00 S 1 1.000 9.5164440028e-02 1.0000000000e+00 P 4 1.000 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.000 2.8887547253e-01 4.6445822433e-01 P 1 1.000 1.0056823671e-01 2.4955789874e-01 D 1 1.000 1.0970000000e+00 1.0000000000e+00 D 1 1.000 3.1800000000e-01 1.0000000000e+00 F 1 1.000 7.6100000000e-01 1.0000000000e+00 15 S 6 1.000 2.7032382631e+04 4.0523871392e+03 9.2232722710e+02 2.6124070989e+02 8.5354641351e+01 3.1035035245e+01 2.1726302465e-04 1.6838662199e-03 8.7395616265e-03 3.5239968808e-02 1.1153519115e-01 2.5588953961e-01 S 2 1.000 1.2260860728e+01 4.9987076005e+00 3.9768730901e-01 2.4627849430e-01 S 1 1.000 1.1703108158e+00 1.0000000000e+00 S 1 1.000 4.6474740994e-01 1.0000000000e+00 S 1 1.000 1.8504536357e-01 1.0000000000e+00 S 1 1.000 7.0288026270e-02 1.0000000000e+00 P 4 1.000 6.3274954801e+01 1.4627049379e+01 4.4501223456e+00 1.5275799647e+00 6.0685103418e-03 4.1912575824e-02 1.6153841088e-01 3.5706951311e-01 P 1 1.000 5.2935117943e-01 4.4794207502e-01 P 1 1.000 1.7478421270e-01 2.4446069663e-01 P 1 1.000 5.1112745706e-02 1.0000000000e+00 D 1 1.000 2.3140000000e+00 1.0000000000e+00 D 1 1.000 6.4500000000e-01 1.0000000000e+00 D 1 1.000 1.4696477366e-01 1.0000000000e+00 F 1 1.000 1.4280000000e+00 1.0000000000e+00 16 S 6 1.000 2.7032382631e+04 4.0523871392e+03 9.2232722710e+02 2.6124070989e+02 8.5354641351e+01 3.1035035245e+01 2.1726302465e-04 1.6838662199e-03 8.7395616265e-03 3.5239968808e-02 1.1153519115e-01 2.5588953961e-01 S 2 1.000 1.2260860728e+01 4.9987076005e+00 3.9768730901e-01 2.4627849430e-01 S 1 1.000 1.1703108158e+00 1.0000000000e+00 S 1 1.000 4.6474740994e-01 1.0000000000e+00 S 1 1.000 1.8504536357e-01 1.0000000000e+00 S 1 1.000 7.0288026270e-02 1.0000000000e+00 P 4 1.000 6.3274954801e+01 1.4627049379e+01 4.4501223456e+00 1.5275799647e+00 6.0685103418e-03 4.1912575824e-02 1.6153841088e-01 3.5706951311e-01 P 1 1.000 5.2935117943e-01 4.4794207502e-01 P 1 1.000 1.7478421270e-01 2.4446069663e-01 P 1 1.000 5.1112745706e-02 1.0000000000e+00 D 1 1.000 2.3140000000e+00 1.0000000000e+00 D 1 1.000 6.4500000000e-01 1.0000000000e+00 D 1 1.000 1.4696477366e-01 1.0000000000e+00 F 1 1.000 1.4280000000e+00 1.0000000000e+00 17 S 6 1.000 1.9730800647e+04 2.9578958745e+03 6.7322133595e+02 1.9068249494e+02 6.2295441898e+01 2.2654161182e+01 2.1887984991e-04 1.6960708803e-03 8.7954603538e-03 3.5359382605e-02 1.1095789217e-01 2.4982972552e-01 S 2 1.000 8.9791477428e+00 3.6863002370e+00 4.0623896148e-01 2.4338217176e-01 S 1 1.000 8.4660076805e-01 1.0000000000e+00 S 1 1.000 3.3647133771e-01 1.0000000000e+00 S 1 1.000 1.3647653675e-01 1.0000000000e+00 S 1 1.000 6.8441605847e-02 1.0000000000e+00 P 4 1.000 4.9200380510e+01 1.1346790537e+01 3.4273972411e+00 1.1785525134e+00 5.5552416751e-03 3.8052379723e-02 1.4953671029e-01 3.4949305230e-01 P 1 1.000 4.1642204972e-01 4.5843153697e-01 P 1 1.000 1.4260826011e-01 2.4428771672e-01 D 1 1.000 1.6540000000e+00 1.0000000000e+00 D 1 1.000 4.6900000000e-01 1.0000000000e+00 D 1 1.000 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1.000 3.4061341000e+01 5.1235746000e+00 1.1646626000e+00 6.0251978000e-03 4.5021094000e-02 2.0189726000e-01 S 1 1.000 3.2723041000e-01 1.0000000000e+00 S 1 1.000 1.0307241000e-01 1.0000000000e+00 P 1 1.000 8.0000000000e-01 1.0000000000e+00 47 S 6 1.000 1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01 2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.000 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.000 5.7696339419e-01 1.0000000000e+00 S 1 1.000 2.2972831358e-01 1.0000000000e+00 S 1 1.000 9.5164440028e-02 1.0000000000e+00 P 4 1.000 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.000 2.8887547253e-01 4.6445822433e-01 P 1 1.000 1.0056823671e-01 2.4955789874e-01 D 1 1.000 1.0970000000e+00 1.0000000000e+00 D 1 1.000 3.1800000000e-01 1.0000000000e+00 F 1 1.000 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1.1076259931e-01 2.4295627626e-01 S 2 1.000 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.000 5.7696339419e-01 1.0000000000e+00 S 1 1.000 2.2972831358e-01 1.0000000000e+00 S 1 1.000 9.5164440028e-02 1.0000000000e+00 P 4 1.000 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.000 2.8887547253e-01 4.6445822433e-01 P 1 1.000 1.0056823671e-01 2.4955789874e-01 D 1 1.000 1.0970000000e+00 1.0000000000e+00 D 1 1.000 3.1800000000e-01 1.0000000000e+00 F 1 1.000 7.6100000000e-01 1.0000000000e+00 1 72 12 H and up 2 1.0000000 0.00000000 0.00000000 S - H 2 4 2 10.2488560 10.7291270 1.9648560 478.23740400 0.38802400 -1.07123200 0.00000000 0.00000000 0.00000000 P - H 2 2 4 4 2 2 8.6834620 7.9169200 9.3792430 8.2442090 1.5966860 1.7102810 101.04681800 212.19776100 0.13264600 0.45310800 -0.40791400 -0.56181700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - H 2 2 4 4 2 2 5.1895570 5.2532290 5.9378710 5.7129060 1.0148560 0.4737120 43.11546700 65.93473200 0.02591200 0.03374100 -0.28057900 -0.08484900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - H 2 2 1.9126080 1.8807400 4.81180100 6.41857400 0.00000000 0.00000000 G - H 2 2 2.7241800 2.7089530 -4.63658500 -5.76728800 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 7 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 8 No pseudopotential on this center. 29 8 No pseudopotential on this center. 30 7 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 8 No pseudopotential on this center. 42 8 No pseudopotential on this center. 43 7 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 53 53 53 1.00e+00 60 F PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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 0 554.6831999999999 AuxInfo=1/0/N:5,21,8,31,18,47,34,44,11,24,37,50,14,27,40,53,4,17,30,43,2,3,15,16,28,29,41,42;1/E:(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);/CRV:13.3,14.3,15.3,16.3,21-1,22.1,23-1,24.1,25-1,26.1,27-1,28.1;/rA:53HfOO1N4CHHCHHCHHC3OO1N4CHHCHHCHHC3OO1N4CHHCHHCHHC3OO1N4CHHCHHCHHC3/rB:s1;;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s2s3s11;s1;;s1;s17;s18;s18;s5s17;s21;s21;s17;s24;s24;s15s16s24;s1;;s1;s8s30;s31;s31;s30;s34;s34;s30;s37;s37;s28s29s37;s1;;s1;s34s43;s44;s44;s18s43;s47;s47;s43;s50;s50;s41s42s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2059608 0.2059598 0.1594220 1 Closed 1 1 1 -1484.44912070719 -1485.03514413409 -0.586023426898 -1485.60084449281 -0.565700358713 -1485.61624014278 -0.015395649971 -1485.62231231699 -0.006072174215 -1485.62231232 5 1.452152761123e+03 -1.070174815301e+04 4.146563099463e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 22413312000 LenX= 22409838506 LenY= 22408131564 Requested convergence on RMS density matrix=1.00D-04 within 180 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=1.00D-02. Virtual orbitals will be shifted by 1.000 hartree. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.54720 2.54723 2.55594 2.55996 2.56188 2.56190 2.58912 2.60630 2.61034 2.61099 2.61100 2.62913 2.63650 2.64313 2.64316 2.64741 2.66428 2.67863 2.68117 2.68118 2.69934 2.69936 2.70063 2.71086 2.71088 2.71459 2.73734 2.73855 2.73855 2.74699 2.74782 2.76037 2.76362 2.77617 2.77619 2.78903 2.79469 2.79470 2.79494 2.79506 2.81658 2.81660 2.81986 2.82827 2.83522 2.84298 2.84300 2.84858 2.85045 2.85045 2.86943 2.86945 2.87694 2.89424 2.89531 2.89533 2.90173 2.90850 2.93124 2.93358 2.93359 2.93831 2.94244 2.95333 2.95335 2.96741 2.97115 2.98947 2.98949 2.99512 3.00601 3.01176 3.01474 3.01476 3.02006 3.02029 3.03460 3.04866 3.04867 3.04942 3.05792 3.05795 3.05906 3.06904 3.08732 3.08734 3.08881 3.09108 3.10185 3.10188 3.10340 3.12096 3.12098 3.13510 3.13658 3.14321 3.14321 3.14468 3.14624 3.15634 3.15767 3.15769 3.16048 3.16569 3.17675 3.17678 3.19029 3.19430 3.19431 3.22264 3.22778 3.23655 3.23656 3.24785 3.26025 3.26111 3.26116 3.26796 3.27936 3.28423 3.28987 3.28989 3.29014 3.30519 3.30521 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4.06550 4.06974 4.07807 4.08195 4.08196 4.10872 4.11076 4.11590 4.11590 4.12841 4.14680 4.14682 4.15113 4.15736 4.15739 4.18643 4.19036 4.19749 4.20510 4.20511 4.22422 4.23508 4.26299 4.26302 4.26309 4.28311 4.28710 4.28711 4.29261 4.30215 4.30790 4.30792 4.32176 4.34376 4.35751 4.35752 4.36827 4.36957 4.36959 4.38013 4.38175 4.41570 4.41574 4.41758 4.42379 4.44948 4.45206 4.45207 4.46715 4.47757 4.48371 4.48373 4.50544 4.53038 4.56451 4.56455 4.57163 4.59843 4.59848 4.60911 4.61815 4.64606 4.64609 4.66877 4.66956 4.67813 4.72113 4.72115 4.72853 4.74484 4.74487 4.75319 4.76545 4.80287 4.80288 4.80331 4.81830 4.85507 4.87590 4.87593 4.88869 4.89443 4.90026 4.90031 4.92077 4.94742 4.96284 4.96982 4.96985 4.99806 5.03476 5.03478 5.05571 5.06185 5.06701 5.06701 5.09474 5.12005 5.12550 5.12553 5.13114 5.14638 5.17857 5.17865 5.22203 5.22790 5.22939 5.22944 5.24719 5.25055 5.29521 5.29525 5.31116 5.34606 5.36450 5.37769 5.37772 5.47291 5.47296 5.49649 5.50909 5.51566 5.51582 5.52319 5.54470 5.60960 5.62855 5.62858 5.63110 5.65036 5.65139 5.65143 5.66614 5.67505 5.68911 5.68913 5.69197 5.70027 5.70036 5.70175 5.71430 5.72087 5.73025 5.74961 5.74968 5.78685 5.79082 5.79556 5.79561 5.80337 5.80934 5.80938 5.81629 5.81830 5.83502 5.86952 5.86955 5.89761 5.90903 5.90915 5.91432 5.93076 5.93077 5.93758 5.98302 5.99944 5.99950 6.00622 6.01530 6.03968 6.04623 6.04630 6.06944 6.08694 6.08704 6.08954 6.10573 6.13729 6.15101 6.15109 6.16463 6.30162 6.31810 6.31815 6.32090 6.36986 6.37408 6.38696 6.38701 6.42662 6.42667 6.45470 6.47035 6.47790 6.48199 6.48204 6.48270 6.57642 6.59991 6.60004 6.62869 6.68504 6.69607 6.69618 6.70020 6.84116 6.84119 6.85430 6.85940 7.01357 7.01918 7.01927 7.02091 7.03212 7.04575 7.04578 7.06229 7.12795 7.13044 7.13048 7.13802 7.15512 7.19952 7.19959 7.20845 7.27563 7.27570 7.30222 7.33238 7.36545 7.37537 7.37544 7.39783 7.40353 7.40357 7.41293 7.43294 7.44401 7.48225 7.48234 7.50351 7.61265 7.64786 7.64790 7.66264 7.75543 7.75969 7.75973 7.76177 7.79688 7.82005 7.82011 7.87141 7.87745 7.95268 7.95271 8.04382 23.77820 23.82506 23.82510 23.84217 23.89286 23.91031 23.92167 23.92178 23.99862 24.01050 24.02805 24.02814 24.77314 24.82855 24.82874 24.83679 34.24222 34.40612 34.40618 34.45794 43.20021 45.20360 45.20376 45.75929 45.84221 45.87870 45.87873 45.90951 46.18511 46.45336 46.45354 49.88996 253.35338 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Hf O O N C H H C H H C H H C O O N C H H C H H C H H C O O N C H H C H H C H H C O O N C H H C H H C H H C 2.469102 -0.866100 -0.790927 0.012644 -0.201791 0.170145 0.170962 -0.232689 0.170483 0.174027 -0.224722 0.186798 0.179108 0.633637 -0.865997 -0.791173 0.014885 -0.201798 0.169900 0.171141 -0.232858 0.170328 0.174007 -0.224908 0.187136 0.178904 0.632814 -0.865688 -0.791167 0.014310 -0.200900 0.170354 0.171003 -0.231347 0.170018 0.173527 -0.224702 0.186804 0.178799 0.632553 -0.865779 -0.791285 0.016236 -0.201923 0.170007 0.171130 -0.232046 0.170224 0.173895 -0.225028 0.186899 0.179041 0.632004 -0.00000 -1.1049 -9.2255 -34.3175 35.5530 -213.1573 -196.8129 -534.6878 6.1588 13.7929 -10.3495 101.7287 118.0731 -219.8018 6.1588 13.7929 -10.3495 331.5225 408.1383 -5508.6569 101.0956 137.7838 -1237.7896 277.6118 362.6129 -1151.3169 14.4361 -4780.3733 -4845.9137 -49624.8897 -73.0820 1909.4908 -320.0950 2602.3857 3072.3355 5468.8330 -1984.7397 -8406.8320 -8062.9947 991.0245 642.5843 -151.6525 GINC-C3-16 MARCOF 2023-11-15T00:00:00.000+01:00 0 Step 1 - PBEPBE-GD3MBJ-SMDwater_def2-TZVP-TZVPD-SDD 0 1 Version=ES64L-G16RevC.01 HF=-1485.6223123 RMSD=9.091e-05 Dipole=-0.4346821,-3.6295852,-13.5015266 Quadrupole=75.6327787,87.7844494,-163.4172281,4.5789307,10.2546855,-7.6946302 PG=C01 [X(C16H24Hf1N4O8)] 0 -0.5355 -0.8152 5.1782 0 0.9579 0.578 5.7956 0 1.855 2.5956 5.698 0 -0.242 0.7741 3.3837 0 0.692 0.2513 2.3377 0 0.174 -0.4767 1.7151 0 1.0254 1.0686 1.6999 0 -1.5677 1.0828 2.7086 0 -1.3838 1.5246 1.7304 0 -2.1232 1.8026 3.3078 0 0.3013 2.0208 3.9869 0 0.9299 2.5285 3.2568 0 -0.5222 2.6863 4.2417 0 1.1238 1.7303 5.2443 0 0.6802 -1.977 6.4915 0 2.6673 -2.7273 7.1029 0 1.4234 -1.4944 3.9399 0 1.1555 -2.7183 3.1211 0 0.5893 -2.4468 2.2313 0 2.0977 -3.1619 2.8027 0 1.8775 -0.3949 2.9948 0 2.5322 -0.8166 2.2336 0 2.4401 0.3541 3.5502 0 2.499 -1.7607 4.9328 0 3.1613 -2.5338 4.5459 0 3.0874 -0.8559 5.0777 0 1.9285 -2.2134 6.2786 0 -1.6889 0.8677 5.803 0 -3.6475 1.8552 6.0744 0 -2.576 -0.8162 3.8865 0 -2.3776 -0.1717 2.5503 0 -1.8616 -0.8616 1.8841 0 -3.3443 0.0678 2.1098 0 -3.0683 -2.2338 3.6486 0 -3.7742 -2.2397 2.8195 0 -3.5844 -2.5946 4.5371 0 -3.5942 -0.071 4.6749 0 -4.2909 0.4148 3.9933 0 -4.1582 -0.7719 5.2886 0 -2.9513 0.9857 5.5758 0 -1.9666 -1.6874 6.4989 0 -2.8352 -3.4676 7.4793 0 -0.9106 -3.0847 4.4427 0 -1.9141 -3.1413 3.3338 0 -1.4462 -2.8316 2.4004 0 -2.2719 -4.1627 3.2126 0 0.3769 -3.7115 3.9348 0 0.1418 -4.5808 3.3227 0 0.979 -4.0431 4.7795 0 -1.3965 -3.8526 5.6207 0 -2.0595 -4.6475 5.2824 0 -0.5486 -4.314 6.1246 0 -2.1466 -2.958 6.6101 Gaussian 16 15-Nov-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RPBEPBE Gen SP #P #PBEPBE/CHKBASIS # GEOM=CHECK # GUESS=READ # NOSYMM # INT=ULTRAFINE #EMPIRICALDISPERSION=GD3BJ # IOP(3/174=1000000,3/175=358940,3/177=12092,3/178=5938951) # SCRF=(SMD,SOLVENT=WATER) # SCF=(VSHIFT=500,NOSYM,NOVARACC,MAXCYCLE=200) # SP 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 0 554.6831999999999 AuxInfo=1/0/N:5,21,8,31,18,47,34,44,11,24,37,50,14,27,40,53,4,17,30,43,2,3,15,16,28,29,41,42;1/E:(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);/CRV:13.3,14.3,15.3,16.3,21-1,22.1,23-1,24.1,25-1,26.1,27-1,28.1;/rA:53HfOO1N4CHHCHHCHHC3OO1N4CHHCHHCHHC3OO1N4CHHCHHCHHC3OO1N4CHHCHHCHHC3/rB:s1;;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s2s3s11;s1;;s1;s17;s18;s18;s5s17;s21;s21;s17;s24;s24;s15s16s24;s1;;s1;s8s30;s31;s31;s30;s34;s34;s30;s37;s37;s28s29s37;s1;;s1;s34s43;s44;s44;s18s43;s47;s47;s43;s50;s50;s41s42s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; NPROCSHARED=40 MEM=171000MB CHK=Hf-DOTA_conf0 #P # PBEPBE/CHKBASIS # GEOM=CHECK # GUESS=READ # NOSYMM # INT=ULTRAFIN 1/29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,6=2,11=2,14=-4,25=1,30=1,67=1,70=32201,72=1,74=1009,75=-5,116=-2,124=41,174=1000000,175=358940,177=12092,178=5938951/1,2,3 4/5=1,9=2/1 5/5=2,7=200,10=500,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Step 2 - PBEPBE-GD3MBJ-SMDwater_def2-TZVP-TZVPD-SDD 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 53 180 16 16 14 12 1 1 12 1 1 12 1 1 12 16 16 14 12 1 1 12 1 1 12 1 1 12 16 16 14 12 1 1 12 1 1 12 1 1 12 16 16 14 12 1 1 12 1 1 12 1 1 12 179.9468000 15.9949146 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 0 0 0 2 0 1 1 0 1 1 0 1 1 0 0 0 2 0 1 1 0 1 1 0 1 1 0 0 0 2 0 1 1 0 1 1 0 1 1 0 0 0 2 0 1 1 0 1 1 0 1 1 0 1025.2800000 5.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Grimme-D3(BJ) -0.1370653616 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.2059608 0.2059598 0.1594220 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 72. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1296 1295 1296 1296 1296 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 1 1 -1492.70206603738 -1492.78085464923 -0.078788611843 -1493.01417985525 -0.233325206023 -1493.01918732925 -0.005007474003 -1493.02037647455 -0.001189145299 -1493.02071688133 -0.000340406780 -1493.02081083594 -0.000093954609 -1493.02084462639 -0.000033790446 -1493.02085738512 -0.000012758735 -1493.02086241614 -0.000005031017 -1493.02086455991 -0.000002143770 -1493.02086548905 -0.000000929138 -1493.02086589055 -0.000000401505 -1493.02086607075 -0.000000180201 -1493.02086615247 -0.000000081717 -1493.02086619089 -0.000000038419 -1493.02086620915 -0.000000018264 -1493.02086621769 -0.000000008537 -1493.02086622188 -0.000000004189 -1493.02086622363 -0.000000001745 -1493.02086622466 -0.000000001031 -1493.02086622504 -0.000000000380 -1493.02086622527 -0.000000000239 -1493.02086622542 -0.000000000146 -1493.02086622550 -0.000000000085 -1493.02086622555 -0.000000000047 -1493.02086622558 -0.000000000029 -1493.02086622559 -0.000000000011 -1493.02086623 28 1.455172221519e+03 -1.070791657933e+04 4.142450576834e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 22413312000 LenX= 22409838506 LenY= 22408131564 Requested convergence on RMS density matrix=1.00D-08 within 200 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.500 hartree. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT66811.300S 2023-11-15T12:58:13.000+01:00 -18.72626 -18.72625 -18.72622 -14.03620 -14.03618 -14.03612 -14.03609 -9.99314 -9.99311 -9.99310 -9.99307 -9.91796 -9.91789 -9.91788 -9.91787 -9.91739 -9.91736 -9.91735 -9.91731 -9.91715 -9.91711 -9.91706 -9.91702 -2.39436 -1.27673 -1.27670 -1.27666 -0.98930 -0.98468 -0.98466 -0.98461 -0.90713 -0.89818 -0.89815 -0.89802 -0.88412 -0.87085 -0.87083 -0.85069 -0.72303 -0.70170 -0.70169 -0.69435 -0.65564 -0.63883 -0.63881 -0.60055 -0.57865 -0.55015 -0.55012 -0.52030 -0.49657 -0.49656 -0.49445 -0.49281 -0.48320 -0.48281 -0.47144 -0.46553 -0.46552 -0.44412 -0.44411 -0.43553 -0.43159 -0.42754 -0.42754 -0.42079 -0.40535 -0.40466 -0.40147 -0.40145 -0.39990 -0.39963 -0.39253 -0.39252 -0.38446 -0.37719 -0.37717 -0.37393 -0.35769 -0.35643 -0.35641 -0.34271 -0.33093 -0.33091 -0.32901 -0.32414 -0.31997 -0.31259 -0.31255 -0.29898 -0.28359 -0.28116 -0.27447 -0.27443 -0.27346 -0.26338 -0.25913 -0.25910 -0.25487 -0.25116 -0.25010 -0.25007 -0.22818 -0.22816 -0.22791 -0.22632 -0.06015 -0.02507 -0.02501 -0.02242 -0.01151 0.00120 0.01162 0.01182 0.01183 0.02059 0.02423 0.03535 0.03796 0.03798 0.03908 0.04017 0.04475 0.04480 0.04701 0.05509 0.06089 0.06091 0.06352 0.06354 0.06377 0.06400 0.07522 0.07763 0.07763 0.08119 0.08455 0.08745 0.09000 0.09001 0.09039 0.09238 0.09240 0.10477 0.10478 0.10525 0.10672 0.12064 0.12065 0.12267 0.12572 0.13002 0.13588 0.13997 0.14364 0.14366 0.14424 0.15515 0.15518 0.15582 0.16063 0.16104 0.16105 0.16441 0.16634 0.16637 0.16803 0.18619 0.18798 0.19303 0.19568 0.19848 0.19850 0.20396 0.20397 0.21315 0.21390 0.21390 0.22008 0.22362 0.22364 0.22418 0.23543 0.23642 0.24261 0.24262 0.24567 0.24947 0.25209 0.25210 0.25368 0.25860 0.26070 0.26294 0.27223 0.27242 0.27244 0.27740 0.28192 0.28194 0.28440 0.28929 0.28929 0.28999 0.29279 0.30091 0.30093 0.30536 0.30739 0.32298 0.32300 0.32666 0.32721 0.33160 0.33393 0.33692 0.33693 0.33882 0.34854 0.34856 0.35180 0.35499 0.36364 0.37234 0.37283 0.37285 0.37679 0.37680 0.37857 0.38484 0.38484 0.38491 0.38619 0.38671 0.38835 0.38931 0.38932 0.39820 0.39913 0.39913 0.40026 0.40590 0.40968 0.41125 0.41126 0.41274 0.42004 0.42005 0.42858 0.42873 0.43248 0.43454 0.43455 0.43551 0.43871 0.43871 0.44060 0.45233 0.45736 0.45736 0.45842 0.46142 0.46143 0.46144 0.46813 0.47619 0.48091 0.48095 0.48415 0.48684 0.48684 0.49027 0.49028 0.49421 0.49705 0.49707 0.49780 0.50444 0.50841 0.51449 0.51669 0.51854 0.51856 0.52317 0.52609 0.52742 0.52743 0.53682 0.53753 0.53755 0.54259 0.54968 0.55348 0.55656 0.55657 0.56097 0.56196 0.56196 0.56959 0.58228 0.58473 0.59234 0.59236 0.59574 0.59737 0.59739 0.62151 0.62153 0.62555 0.63183 0.63507 0.63842 0.64268 0.64269 0.65086 0.65340 0.65601 0.65967 0.66451 0.66452 0.66788 0.67478 0.67481 0.67875 0.68128 0.68933 0.69299 0.69455 0.69457 0.69695 0.70949 0.70951 0.71874 0.71875 0.72078 0.72289 0.73530 0.74563 0.74565 0.74788 0.75354 0.76220 0.76221 0.76857 0.76951 0.78213 0.78440 0.78442 0.79782 0.79783 0.80530 0.81105 0.81272 0.82420 0.82422 0.82763 0.82768 0.83322 0.83720 0.83722 0.84661 0.85941 0.85942 0.86909 0.88324 0.88336 0.88560 0.88562 0.89848 0.90333 0.90334 0.91412 0.91879 0.92505 0.92621 0.92633 0.92633 0.93681 0.93684 0.94361 0.94507 0.95362 0.95449 0.95451 0.96682 0.96807 0.97350 0.97663 0.97664 0.98117 0.99738 0.99936 0.99938 0.99969 1.00283 1.01089 1.01505 1.01507 1.02031 1.02983 1.02985 1.04576 1.04578 1.04721 1.05291 1.05497 1.05499 1.05891 1.06350 1.06921 1.09641 1.09643 1.09704 1.10048 1.10378 1.10379 1.11146 1.11933 1.11934 1.12251 1.12506 1.13239 1.14030 1.14270 1.14529 1.14530 1.16012 1.17028 1.17843 1.17845 1.18647 1.18647 1.18741 1.19511 1.19513 1.19554 1.19879 1.20199 1.20200 1.20294 1.21561 1.21712 1.22371 1.23345 1.23347 1.24389 1.24390 1.24529 1.25150 1.25314 1.26501 1.26502 1.26657 1.27644 1.27644 1.27778 1.28449 1.28547 1.28548 1.29452 1.30038 1.31726 1.31727 1.32007 1.32552 1.34166 1.34276 1.34278 1.35346 1.36554 1.36583 1.36587 1.37487 1.37487 1.37518 1.38021 1.39117 1.39271 1.39272 1.39367 1.41040 1.41890 1.43029 1.43031 1.43102 1.43882 1.43883 1.44388 1.45233 1.45234 1.45829 1.47651 1.48387 1.48388 1.48932 1.49233 1.50032 1.50667 1.50937 1.51638 1.51640 1.53659 1.53940 1.53943 1.54161 1.57712 1.58331 1.58332 1.58678 1.59190 1.59191 1.60082 1.61191 1.61477 1.62499 1.62500 1.64012 1.64015 1.64410 1.65968 1.65970 1.66022 1.66061 1.66708 1.68311 1.69656 1.70238 1.70239 1.70631 1.71374 1.71375 1.72820 1.73282 1.74780 1.74781 1.75008 1.75710 1.76446 1.76451 1.77117 1.77127 1.78548 1.78818 1.79528 1.79533 1.81750 1.81754 1.83092 1.84501 1.84505 1.84614 1.85246 1.87180 1.87379 1.87380 1.87392 1.87863 1.88379 1.88379 1.88824 1.89849 1.89850 1.90157 1.93050 1.93436 1.93753 1.94491 1.94492 1.95668 1.96219 1.97322 1.97324 1.97917 1.99328 1.99685 1.99687 2.00211 2.01641 2.01692 2.01694 2.03611 2.04974 2.06285 2.06286 2.07921 2.08310 2.08312 2.08459 2.08870 2.10159 2.10160 2.10243 2.10768 2.12107 2.12318 2.12319 2.12772 2.14174 2.15249 2.15251 2.16044 2.16278 2.17351 2.17352 2.18633 2.18887 2.18889 2.19274 2.21397 2.23775 2.23871 2.23873 2.24735 2.25171 2.26008 2.26011 2.26156 2.26988 2.28323 2.29354 2.29580 2.29581 2.31347 2.31476 2.31478 2.33059 2.33774 2.33775 2.34661 2.34907 2.34908 2.35445 2.35816 2.36818 2.37547 2.38631 2.38634 2.39903 2.40825 2.41145 2.41145 2.41192 2.42644 2.42647 2.43146 2.43328 2.43969 2.45206 2.45208 2.46333 2.46335 2.46390 2.48659 2.48948 2.48950 2.49749 2.50039 2.50581 2.50582 2.51702 2.52334 2.53567 2.53568 2.53582 2.54879 2.54880 2.55327 2.57431 2.57533 2.58479 2.58482 2.59908 2.60998 2.61052 2.61870 2.61872 2.62745 2.63130 2.63606 2.64776 2.64968 2.64969 2.65285 2.65537 2.65539 2.66475 2.67868 2.68820 2.68823 2.70100 2.70201 2.70203 2.71112 2.71894 2.71897 2.73107 2.73343 2.73343 2.73631 2.74093 2.75265 2.75826 2.75896 2.76299 2.76302 2.77618 2.77621 2.78039 2.78338 2.79384 2.79385 2.80474 2.81104 2.83322 2.83322 2.83844 2.84486 2.85135 2.85298 2.85301 2.86434 2.86918 2.87575 2.87642 2.87646 2.89403 2.89404 2.90263 2.91553 2.92923 2.92925 2.94887 2.95994 2.96508 2.96509 2.97892 2.98350 2.99709 3.00467 3.00469 3.03086 3.03200 3.03318 3.03320 3.04885 3.05111 3.05279 3.05280 3.06805 3.06806 3.07368 3.08038 3.08305 3.09551 3.09553 3.10110 3.10808 3.11919 3.11923 3.14044 3.14102 3.14104 3.14786 3.15128 3.15686 3.17097 3.17417 3.17418 3.17861 3.18555 3.19364 3.19365 3.21361 3.21375 3.21375 3.21673 3.21812 3.22973 3.23190 3.23963 3.23965 3.24418 3.24592 3.24594 3.25127 3.25743 3.26018 3.27649 3.28408 3.28409 3.30357 3.30359 3.31055 3.31392 3.32459 3.32460 3.32619 3.33290 3.33754 3.34719 3.34722 3.35552 3.35555 3.35573 3.37310 3.37457 3.37616 3.37617 3.37739 3.38592 3.38594 3.39889 3.40242 3.41712 3.41713 3.42702 3.43171 3.43391 3.43393 3.44345 3.45077 3.45202 3.45203 3.45779 3.46310 3.47923 3.48021 3.48022 3.48332 3.49301 3.49304 3.49343 3.50907 3.51755 3.51756 3.52439 3.52536 3.53490 3.53601 3.53603 3.54987 3.54987 3.55908 3.57292 3.57318 3.57533 3.58517 3.58518 3.58699 3.59635 3.59834 3.61591 3.61592 3.61943 3.62827 3.62829 3.63257 3.63659 3.66447 3.66448 3.66877 3.67847 3.70158 3.70160 3.70631 3.71244 3.71248 3.73862 3.74447 3.74874 3.75920 3.75921 3.76432 3.79029 3.79381 3.81322 3.81324 3.83569 3.84118 3.84316 3.84318 3.85278 3.85281 3.86164 3.88512 3.89580 3.91049 3.91053 3.92060 3.92239 3.92240 3.93529 3.94078 3.94824 3.96556 3.96558 3.98652 3.99021 3.99761 3.99763 4.01413 4.01940 4.02671 4.02673 4.04466 4.05218 4.09489 4.09493 4.10781 4.14062 4.14066 4.15600 4.16460 4.17843 4.17845 4.19711 4.20896 4.21156 4.25398 4.25400 4.26548 4.27690 4.27693 4.28404 4.29926 4.33306 4.33842 4.33843 4.34524 4.37519 4.40097 4.40099 4.41456 4.42014 4.42720 4.42725 4.44843 4.47659 4.47794 4.49215 4.49217 4.52183 4.53987 4.53988 4.55649 4.57361 4.58205 4.58206 4.60173 4.62058 4.62059 4.62317 4.63113 4.64674 4.67968 4.67976 4.71664 4.72633 4.72867 4.72871 4.75008 4.75867 4.81702 4.81708 4.81930 4.85662 4.87876 4.88308 4.88310 4.96677 4.96681 4.98754 4.99801 5.00635 5.00647 5.01992 5.04099 5.04658 5.06438 5.06440 5.06643 5.09126 5.09129 5.09170 5.10717 5.11402 5.12839 5.12841 5.14049 5.15398 5.16115 5.16246 5.16253 5.17874 5.19330 5.20209 5.20217 5.22455 5.23731 5.23737 5.25601 5.26088 5.26525 5.26529 5.27304 5.27691 5.29217 5.33234 5.33238 5.36458 5.36654 5.37086 5.37096 5.39253 5.39254 5.39810 5.43973 5.43979 5.44023 5.44940 5.45198 5.47162 5.49414 5.49419 5.49784 5.51486 5.51494 5.53515 5.55525 5.56407 5.58294 5.58301 5.59756 5.76473 5.77072 5.77776 5.77781 5.80024 5.80907 5.81167 5.81175 5.87296 5.87299 5.88879 5.92666 5.93619 5.93932 5.94279 5.94284 5.98629 6.00884 6.00894 6.04192 6.08152 6.09605 6.09614 6.09806 6.23768 6.23769 6.24593 6.25255 6.37188 6.37926 6.37928 6.39005 6.39778 6.40699 6.40705 6.41429 6.47243 6.47356 6.47360 6.48125 6.50409 6.54709 6.54714 6.55951 6.62207 6.62212 6.64641 6.68527 6.71983 6.72528 6.72533 6.74782 6.75680 6.75684 6.76489 6.78445 6.79661 6.83312 6.83319 6.85062 6.98260 7.02318 7.02322 7.03949 7.10359 7.10968 7.10973 7.11325 7.14551 7.16584 7.16589 7.21634 7.22267 7.29395 7.29397 7.38278 22.40492 22.45003 22.45006 22.46679 22.51840 22.53820 22.54872 22.54883 22.62173 22.63547 22.65140 22.65148 23.41181 23.46633 23.46650 23.47433 32.56429 32.72656 32.72662 32.77738 42.81791 43.78582 43.78790 43.78795 43.86865 43.93427 43.93429 43.94218 44.20424 45.48473 45.48497 49.50998 253.33940 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Hf O O N C H H C H H C H H C O O N C H H C H H C H H C O O N C H H C H H C H H C O O N C H H C H H C H H C 2.007579 -0.715507 -0.628791 -0.089949 -0.140570 0.153016 0.142774 -0.124332 0.135051 0.168350 -0.153817 0.164121 0.166482 0.419663 -0.715079 -0.629028 -0.087591 -0.140477 0.152753 0.142963 -0.124546 0.134873 0.168311 -0.154158 0.164453 0.166304 0.418686 -0.714781 -0.629010 -0.087970 -0.139388 0.153243 0.142837 -0.122902 0.134534 0.167843 -0.153763 0.164100 0.166114 0.418532 -0.714898 -0.629152 -0.085829 -0.140370 0.152832 0.142943 -0.123784 0.134759 0.168216 -0.154169 0.164201 0.166390 0.417941 -0.00000 -1.0288 -8.5871 -31.9358 33.0862 -211.0843 -195.7678 -508.8298 5.7454 12.8777 -9.2426 94.1430 109.4595 -203.6025 5.7454 12.8777 -9.2426 329.5856 415.8930 -5287.9388 101.0051 140.3761 -1211.1453 264.8118 350.6501 -1131.2106 13.1946 -4814.1346 -4907.3283 -47926.1694 -81.4082 1876.5003 -322.6977 2616.3190 2950.7136 5265.7353 -1966.1608 -8184.7921 -7878.5606 985.0915 633.1271 -149.1718 GINC-C3-16 MARCOF 2023-11-15T00:00:00.000+01:00 0 Step 2 - PBEPBE-GD3MBJ-SMDwater_def2-TZVP-TZVPD-SDD 0 1 Version=ES64L-G16RevC.01 HF=-1493.0208662 RMSD=4.139e-09 Dipole=-0.4047525,-3.3784404,-12.5645188 Quadrupole=69.9929971,81.3804604,-151.3734575,4.2715575,9.5742711,-6.8716748 PG=C01 [X(C16H24Hf1N4O8)] 0 -0.5355 -0.8152 5.1782 0 0.9579 0.578 5.7956 0 1.855 2.5956 5.698 0 -0.242 0.7741 3.3837 0 0.692 0.2513 2.3377 0 0.174 -0.4767 1.7151 0 1.0254 1.0686 1.6999 0 -1.5677 1.0828 2.7086 0 -1.3838 1.5246 1.7304 0 -2.1232 1.8026 3.3078 0 0.3013 2.0208 3.9869 0 0.9299 2.5285 3.2568 0 -0.5222 2.6863 4.2417 0 1.1238 1.7303 5.2443 0 0.6802 -1.977 6.4915 0 2.6673 -2.7273 7.1029 0 1.4234 -1.4944 3.9399 0 1.1555 -2.7183 3.1211 0 0.5893 -2.4468 2.2313 0 2.0977 -3.1619 2.8027 0 1.8775 -0.3949 2.9948 0 2.5322 -0.8166 2.2336 0 2.4401 0.3541 3.5502 0 2.499 -1.7607 4.9328 0 3.1613 -2.5338 4.5459 0 3.0874 -0.8559 5.0777 0 1.9285 -2.2134 6.2786 0 -1.6889 0.8677 5.803 0 -3.6475 1.8552 6.0744 0 -2.576 -0.8162 3.8865 0 -2.3776 -0.1717 2.5503 0 -1.8616 -0.8616 1.8841 0 -3.3443 0.0678 2.1098 0 -3.0683 -2.2338 3.6486 0 -3.7742 -2.2397 2.8195 0 -3.5844 -2.5946 4.5371 0 -3.5942 -0.071 4.6749 0 -4.2909 0.4148 3.9933 0 -4.1582 -0.7719 5.2886 0 -2.9513 0.9857 5.5758 0 -1.9666 -1.6874 6.4989 0 -2.8352 -3.4676 7.4793 0 -0.9106 -3.0847 4.4427 0 -1.9141 -3.1413 3.3338 0 -1.4462 -2.8316 2.4004 0 -2.2719 -4.1627 3.2126 0 0.3769 -3.7115 3.9348 0 0.1418 -4.5808 3.3227 0 0.979 -4.0431 4.7795 0 -1.3965 -3.8526 5.6207 0 -2.0595 -4.6475 5.2824 0 -0.5486 -4.314 6.1246 0 -2.1466 -2.958 6.6101 Gaussian 16 15-Nov-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RPBEPBE Gen Stability #P # PBEPBE/CHKBASIS # GEOM=CHECK # GUESS=READ # NOSYMM # INT=ULTRAFINE # EMPIRICALDISPERSION=GD3BJ # IOP(3/174=1000000,3/175=358940,3/177=12092,3/178=5938951) # SCRF=(SMD,SOLVENT=WATER) # SCF=(VSHIFT=300,NOSYM,NOVARACC,MAXCYCLE=250) # STABLE=(OPT,RRHF) 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 0 554.6831999999999 AuxInfo=1/0/N:5,21,8,31,18,47,34,44,11,24,37,50,14,27,40,53,4,17,30,43,2,3,15,16,28,29,41,42;1/E:(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);/CRV:13.3,14.3,15.3,16.3,21-1,22.1,23-1,24.1,25-1,26.1,27-1,28.1;/rA:53HfOO1N4CHHCHHCHHC3OO1N4CHHCHHCHHC3OO1N4CHHCHHCHHC3OO1N4CHHCHHCHHC3/rB:s1;;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s2s3s11;s1;;s1;s17;s18;s18;s5s17;s21;s21;s17;s24;s24;s15s16s24;s1;;s1;s8s30;s31;s31;s30;s34;s34;s30;s37;s37;s28s29s37;s1;;s1;s34s43;s44;s44;s18s43;s47;s47;s43;s50;s50;s41s42s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; NPROCSHARED=40 MEM=171000MB CHK=Hf-DOTA_conf0 #P # PBEPBE/CHKBASIS # GEOM=CHECK # GUESS=READ # NOSYMM # INT=ULTRAFIN 1/29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,6=2,11=2,14=-4,25=1,30=1,67=1,70=32201,72=1,74=1009,75=-5,116=-2,124=41,174=1000000,175=358940,177=12092,178=5938951/1,2,3 4/5=1,9=2/1 5/5=2,7=250,10=300,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1,48=1/14 5/5=2,7=250,8=3,10=300,17=40,38=6,53=1/8(-2) 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Step 3 - PBEPBE-GD3MBJ-SMDwater_def2-TZVP-TZVPD-SDD 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 53 180 16 16 14 12 1 1 12 1 1 12 1 1 12 16 16 14 12 1 1 12 1 1 12 1 1 12 16 16 14 12 1 1 12 1 1 12 1 1 12 16 16 14 12 1 1 12 1 1 12 1 1 12 179.9468000 15.9949146 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 0 0 0 2 0 1 1 0 1 1 0 1 1 0 0 0 2 0 1 1 0 1 1 0 1 1 0 0 0 2 0 1 1 0 1 1 0 1 1 0 0 0 2 0 1 1 0 1 1 0 1 1 0 1025.2800000 5.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Grimme-D3(BJ) -0.1370653616 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.2059608 0.2059598 0.1594220 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 72. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1296 1295 1296 1296 1296 MxSgAt= 53 MxSgA2= 53. -18.72626 -18.72625 -18.72622 -14.03620 -14.03618 -14.03612 -14.03609 -9.99314 -9.99311 -9.99310 -9.99307 -9.91796 -9.91789 -9.91788 -9.91787 -9.91739 -9.91736 -9.91735 -9.91731 -9.91715 -9.91711 -9.91706 -9.91702 -2.39436 -1.27673 -1.27670 -1.27666 -0.98930 -0.98468 -0.98466 -0.98461 -0.90713 -0.89818 -0.89815 -0.89802 -0.88412 -0.87085 -0.87083 -0.85069 -0.72303 -0.70170 -0.70169 -0.69435 -0.65564 -0.63883 -0.63881 -0.60055 -0.57865 -0.55015 -0.55012 -0.52030 -0.49657 -0.49656 -0.49445 -0.49281 -0.48320 -0.48281 -0.47144 -0.46553 -0.46552 -0.44412 -0.44411 -0.43553 -0.43159 -0.42754 -0.42754 -0.42079 -0.40535 -0.40466 -0.40147 -0.40145 -0.39990 -0.39963 -0.39253 -0.39252 -0.38446 -0.37719 -0.37717 -0.37393 -0.35769 -0.35643 -0.35641 -0.34271 -0.33093 -0.33091 -0.32901 -0.32414 -0.31997 -0.31259 -0.31255 -0.29898 -0.28359 -0.28116 -0.27447 -0.27443 -0.27346 -0.26338 -0.25913 -0.25910 -0.25487 -0.25116 -0.25010 -0.25007 -0.22818 -0.22816 -0.22791 -0.22632 -0.06015 -0.02507 -0.02501 -0.02242 -0.01151 0.00120 0.01162 0.01182 0.01183 0.02059 0.02423 0.03535 0.03796 0.03798 0.03908 0.04017 0.04475 0.04480 0.04701 0.05509 0.06089 0.06091 0.06352 0.06354 0.06377 0.06400 0.07522 0.07763 0.07763 0.08119 0.08455 0.08745 0.09000 0.09001 0.09039 0.09238 0.09240 0.10477 0.10478 0.10525 0.10672 0.12064 0.12065 0.12267 0.12572 0.13002 0.13588 0.13997 0.14364 0.14366 0.14424 0.15515 0.15518 0.15582 0.16063 0.16104 0.16105 0.16441 0.16634 0.16637 0.16803 0.18619 0.18798 0.19303 0.19568 0.19848 0.19850 0.20396 0.20397 0.21315 0.21390 0.21390 0.22008 0.22362 0.22364 0.22418 0.23543 0.23642 0.24261 0.24262 0.24567 0.24947 0.25209 0.25210 0.25368 0.25860 0.26070 0.26294 0.27223 0.27242 0.27244 0.27740 0.28192 0.28194 0.28440 0.28929 0.28929 0.28999 0.29279 0.30091 0.30093 0.30536 0.30739 0.32298 0.32300 0.32666 0.32721 0.33160 0.33393 0.33692 0.33693 0.33882 0.34854 0.34856 0.35180 0.35499 0.36364 0.37234 0.37283 0.37285 0.37679 0.37680 0.37857 0.38484 0.38484 0.38491 0.38619 0.38671 0.38835 0.38931 0.38932 0.39820 0.39913 0.39913 0.40026 0.40590 0.40968 0.41125 0.41126 0.41274 0.42004 0.42005 0.42858 0.42873 0.43248 0.43454 0.43455 0.43551 0.43871 0.43871 0.44060 0.45233 0.45736 0.45736 0.45842 0.46142 0.46143 0.46144 0.46813 0.47619 0.48091 0.48095 0.48415 0.48684 0.48684 0.49027 0.49028 0.49421 0.49705 0.49707 0.49780 0.50444 0.50841 0.51449 0.51669 0.51854 0.51856 0.52317 0.52609 0.52742 0.52743 0.53682 0.53753 0.53755 0.54259 0.54968 0.55348 0.55656 0.55657 0.56097 0.56196 0.56196 0.56959 0.58228 0.58473 0.59234 0.59236 0.59574 0.59737 0.59739 0.62151 0.62153 0.62555 0.63183 0.63507 0.63842 0.64268 0.64269 0.65086 0.65340 0.65601 0.65967 0.66451 0.66452 0.66788 0.67478 0.67481 0.67875 0.68128 0.68933 0.69299 0.69455 0.69457 0.69695 0.70949 0.70951 0.71874 0.71875 0.72078 0.72289 0.73530 0.74563 0.74565 0.74788 0.75354 0.76220 0.76221 0.76857 0.76951 0.78213 0.78440 0.78442 0.79782 0.79783 0.80530 0.81105 0.81272 0.82420 0.82422 0.82763 0.82768 0.83322 0.83720 0.83722 0.84661 0.85941 0.85942 0.86909 0.88324 0.88336 0.88560 0.88562 0.89848 0.90333 0.90334 0.91412 0.91879 0.92505 0.92621 0.92633 0.92633 0.93681 0.93684 0.94361 0.94507 0.95362 0.95449 0.95451 0.96682 0.96807 0.97350 0.97663 0.97664 0.98117 0.99738 0.99936 0.99938 0.99969 1.00283 1.01089 1.01505 1.01507 1.02031 1.02983 1.02985 1.04576 1.04578 1.04721 1.05291 1.05497 1.05499 1.05891 1.06350 1.06921 1.09641 1.09643 1.09704 1.10048 1.10378 1.10379 1.11146 1.11933 1.11934 1.12251 1.12506 1.13239 1.14030 1.14270 1.14529 1.14530 1.16012 1.17028 1.17843 1.17845 1.18647 1.18647 1.18741 1.19511 1.19513 1.19554 1.19879 1.20199 1.20200 1.20294 1.21561 1.21712 1.22371 1.23345 1.23347 1.24389 1.24390 1.24529 1.25150 1.25314 1.26501 1.26502 1.26657 1.27644 1.27644 1.27778 1.28449 1.28547 1.28548 1.29452 1.30038 1.31726 1.31727 1.32007 1.32552 1.34166 1.34276 1.34278 1.35346 1.36554 1.36583 1.36587 1.37487 1.37487 1.37518 1.38021 1.39117 1.39271 1.39272 1.39367 1.41040 1.41890 1.43029 1.43031 1.43102 1.43882 1.43883 1.44388 1.45233 1.45234 1.45829 1.47651 1.48387 1.48388 1.48932 1.49233 1.50032 1.50667 1.50937 1.51638 1.51640 1.53659 1.53940 1.53943 1.54161 1.57712 1.58331 1.58332 1.58678 1.59190 1.59191 1.60082 1.61191 1.61477 1.62499 1.62500 1.64012 1.64015 1.64410 1.65968 1.65970 1.66022 1.66061 1.66708 1.68311 1.69656 1.70238 1.70239 1.70631 1.71374 1.71375 1.72820 1.73282 1.74780 1.74781 1.75008 1.75710 1.76446 1.76451 1.77117 1.77127 1.78548 1.78818 1.79528 1.79533 1.81750 1.81754 1.83092 1.84501 1.84505 1.84614 1.85246 1.87180 1.87379 1.87380 1.87392 1.87863 1.88379 1.88379 1.88824 1.89849 1.89850 1.90157 1.93050 1.93436 1.93753 1.94491 1.94492 1.95668 1.96219 1.97322 1.97324 1.97917 1.99328 1.99685 1.99687 2.00211 2.01641 2.01692 2.01694 2.03611 2.04974 2.06285 2.06286 2.07921 2.08310 2.08312 2.08459 2.08870 2.10159 2.10160 2.10243 2.10768 2.12107 2.12318 2.12319 2.12772 2.14174 2.15249 2.15251 2.16044 2.16278 2.17351 2.17352 2.18633 2.18887 2.18889 2.19274 2.21397 2.23775 2.23871 2.23873 2.24735 2.25171 2.26008 2.26011 2.26156 2.26988 2.28323 2.29354 2.29580 2.29581 2.31347 2.31476 2.31478 2.33059 2.33774 2.33775 2.34661 2.34907 2.34908 2.35445 2.35816 2.36818 2.37547 2.38631 2.38634 2.39903 2.40825 2.41145 2.41145 2.41192 2.42644 2.42647 2.43146 2.43328 2.43969 2.45206 2.45208 2.46333 2.46335 2.46390 2.48659 2.48948 2.48950 2.49749 2.50039 2.50581 2.50582 2.51702 2.52334 2.53567 2.53568 2.53582 2.54879 2.54880 2.55327 2.57431 2.57533 2.58479 2.58482 2.59908 2.60998 2.61052 2.61870 2.61872 2.62745 2.63130 2.63606 2.64776 2.64968 2.64969 2.65285 2.65537 2.65539 2.66475 2.67868 2.68820 2.68823 2.70100 2.70201 2.70203 2.71112 2.71894 2.71897 2.73107 2.73343 2.73343 2.73631 2.74093 2.75265 2.75826 2.75896 2.76299 2.76302 2.77618 2.77621 2.78039 2.78338 2.79384 2.79385 2.80474 2.81104 2.83322 2.83322 2.83844 2.84486 2.85135 2.85298 2.85301 2.86434 2.86918 2.87575 2.87642 2.87646 2.89403 2.89404 2.90263 2.91553 2.92923 2.92925 2.94887 2.95994 2.96508 2.96509 2.97892 2.98350 2.99709 3.00467 3.00469 3.03086 3.03200 3.03318 3.03320 3.04885 3.05111 3.05279 3.05280 3.06805 3.06806 3.07368 3.08038 3.08305 3.09551 3.09553 3.10110 3.10808 3.11919 3.11923 3.14044 3.14102 3.14104 3.14786 3.15128 3.15686 3.17097 3.17417 3.17418 3.17861 3.18555 3.19364 3.19365 3.21361 3.21375 3.21375 3.21673 3.21812 3.22973 3.23190 3.23963 3.23965 3.24418 3.24592 3.24594 3.25127 3.25743 3.26018 3.27649 3.28408 3.28409 3.30357 3.30359 3.31055 3.31392 3.32459 3.32460 3.32619 3.33290 3.33754 3.34719 3.34722 3.35552 3.35555 3.35573 3.37310 3.37457 3.37616 3.37617 3.37739 3.38592 3.38594 3.39889 3.40242 3.41712 3.41713 3.42702 3.43171 3.43391 3.43393 3.44345 3.45077 3.45202 3.45203 3.45779 3.46310 3.47923 3.48021 3.48022 3.48332 3.49301 3.49304 3.49343 3.50907 3.51755 3.51756 3.52439 3.52536 3.53490 3.53601 3.53603 3.54987 3.54987 3.55908 3.57292 3.57318 3.57533 3.58517 3.58518 3.58699 3.59635 3.59834 3.61591 3.61592 3.61943 3.62827 3.62829 3.63257 3.63659 3.66447 3.66448 3.66877 3.67847 3.70158 3.70160 3.70631 3.71244 3.71248 3.73862 3.74447 3.74874 3.75920 3.75921 3.76432 3.79029 3.79381 3.81322 3.81324 3.83569 3.84118 3.84316 3.84318 3.85278 3.85281 3.86164 3.88512 3.89580 3.91049 3.91053 3.92060 3.92239 3.92240 3.93529 3.94078 3.94824 3.96556 3.96558 3.98652 3.99021 3.99761 3.99763 4.01413 4.01940 4.02671 4.02673 4.04466 4.05218 4.09489 4.09493 4.10781 4.14062 4.14066 4.15600 4.16460 4.17843 4.17845 4.19711 4.20896 4.21156 4.25398 4.25400 4.26548 4.27690 4.27693 4.28404 4.29926 4.33306 4.33842 4.33843 4.34524 4.37519 4.40097 4.40099 4.41456 4.42014 4.42720 4.42725 4.44843 4.47659 4.47794 4.49215 4.49217 4.52183 4.53987 4.53989 4.55649 4.57361 4.58205 4.58206 4.60173 4.62058 4.62059 4.62317 4.63113 4.64674 4.67968 4.67976 4.71664 4.72633 4.72867 4.72871 4.75008 4.75867 4.81702 4.81708 4.81930 4.85662 4.87876 4.88308 4.88310 4.96677 4.96681 4.98754 4.99801 5.00635 5.00647 5.01992 5.04099 5.04658 5.06438 5.06440 5.06643 5.09126 5.09129 5.09170 5.10717 5.11402 5.12839 5.12841 5.14049 5.15398 5.16115 5.16246 5.16253 5.17874 5.19330 5.20209 5.20217 5.22455 5.23731 5.23737 5.25601 5.26088 5.26525 5.26529 5.27304 5.27691 5.29217 5.33234 5.33238 5.36458 5.36654 5.37086 5.37096 5.39253 5.39254 5.39810 5.43973 5.43979 5.44023 5.44940 5.45198 5.47162 5.49414 5.49419 5.49784 5.51486 5.51494 5.53515 5.55525 5.56407 5.58294 5.58301 5.59756 5.76473 5.77072 5.77776 5.77781 5.80024 5.80907 5.81167 5.81175 5.87296 5.87299 5.88879 5.92666 5.93619 5.93932 5.94279 5.94284 5.98629 6.00884 6.00894 6.04192 6.08152 6.09605 6.09614 6.09806 6.23768 6.23769 6.24593 6.25255 6.37188 6.37926 6.37928 6.39005 6.39778 6.40699 6.40705 6.41429 6.47243 6.47356 6.47360 6.48125 6.50409 6.54709 6.54714 6.55951 6.62207 6.62212 6.64641 6.68527 6.71983 6.72528 6.72533 6.74782 6.75680 6.75684 6.76489 6.78445 6.79661 6.83312 6.83319 6.85062 6.98260 7.02318 7.02322 7.03949 7.10359 7.10968 7.10973 7.11325 7.14551 7.16584 7.16589 7.21634 7.22267 7.29395 7.29397 7.38278 22.40492 22.45003 22.45006 22.46679 22.51840 22.53820 22.54872 22.54883 22.62173 22.63547 22.65140 22.65148 23.41181 23.46633 23.46650 23.47433 32.56429 32.72656 32.72662 32.77738 42.81791 43.78582 43.78790 43.78796 43.86865 43.93427 43.93429 43.94218 44.20424 45.48473 45.48497 49.50998 253.33940 -1.0288 -8.5871 -31.9358 33.0862 -211.0843 -195.7678 -508.8298 5.7454 12.8777 -9.2426 94.1430 109.4595 -203.6025 5.7454 12.8777 -9.2426 329.5856 415.8930 -5287.9385 101.0051 140.3761 -1211.1453 264.8118 350.6501 -1131.2106 13.1946 -4814.1347 -4907.3284 -47926.1678 -81.4081 1876.5003 -322.6977 2616.3190 2950.7135 5265.7351 -1966.1609 -8184.7921 -7878.5607 985.0915 633.1271 -149.1718 1 Closed 1 1 1 -1493.02086622557 -1493.02086623 1 1.455172208709e+03 -1.070791656444e+04 4.142450574756e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 22413312000 LenX= 22409838506 LenY= 22408131564 Requested convergence on RMS density matrix=1.00D-08 within 250 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.300 hartree. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT92363.900S 2023-11-15T13:40:46.000+01:00 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Hf O O N C H H C H H C H H C O O N C H H C H H C H H C O O N C H H C H H C H H C O O N C H H C H H C H H C 2.007577 -0.715507 -0.628791 -0.089949 -0.140570 0.153016 0.142774 -0.124332 0.135051 0.168350 -0.153817 0.164121 0.166482 0.419662 -0.715079 -0.629028 -0.087591 -0.140477 0.152753 0.142963 -0.124546 0.134873 0.168311 -0.154158 0.164453 0.166304 0.418686 -0.714781 -0.629010 -0.087970 -0.139388 0.153243 0.142837 -0.122902 0.134534 0.167843 -0.153763 0.164100 0.166114 0.418531 -0.714898 -0.629152 -0.085829 -0.140370 0.152832 0.142943 -0.123784 0.134759 0.168216 -0.154169 0.164201 0.166390 0.417941 -0.00000 -18.72626 -18.72625 -18.72622 -14.03620 -14.03618 -14.03612 -14.03609 -9.99314 -9.99311 -9.99310 -9.99307 -9.91796 -9.91789 -9.91788 -9.91787 -9.91739 -9.91736 -9.91735 -9.91731 -9.91715 -9.91711 -9.91706 -9.91702 -2.39436 -1.27673 -1.27670 -1.27666 -0.98930 -0.98468 -0.98466 -0.98461 -0.90713 -0.89818 -0.89815 -0.89802 -0.88412 -0.87085 -0.87083 -0.85069 -0.72303 -0.70170 -0.70169 -0.69435 -0.65564 -0.63883 -0.63881 -0.60055 -0.57865 -0.55015 -0.55012 -0.52030 -0.49657 -0.49656 -0.49445 -0.49281 -0.48320 -0.48281 -0.47144 -0.46553 -0.46552 -0.44412 -0.44411 -0.43553 -0.43159 -0.42754 -0.42754 -0.42079 -0.40535 -0.40466 -0.40147 -0.40145 -0.39990 -0.39963 -0.39253 -0.39252 -0.38446 -0.37719 -0.37717 -0.37393 -0.35769 -0.35643 -0.35641 -0.34271 -0.33093 -0.33091 -0.32901 -0.32414 -0.31997 -0.31259 -0.31255 -0.29898 -0.28359 -0.28116 -0.27447 -0.27443 -0.27346 -0.26338 -0.25913 -0.25910 -0.25487 -0.25116 -0.25010 -0.25007 -0.22818 -0.22816 -0.22791 -0.22632 -0.06015 -0.02507 -0.02501 -0.02242 -0.01151 0.00120 0.01162 0.01182 0.01183 0.02059 0.02423 0.03535 0.03796 0.03798 0.03908 0.04017 0.04475 0.04480 0.04701 0.05509 0.06089 0.06091 0.06352 0.06354 0.06377 0.06400 0.07522 0.07763 0.07763 0.08119 0.08455 0.08745 0.09000 0.09001 0.09039 0.09238 0.09240 0.10477 0.10478 0.10525 0.10672 0.12064 0.12065 0.12267 0.12572 0.13002 0.13588 0.13997 0.14364 0.14366 0.14424 0.15515 0.15518 0.15582 0.16063 0.16104 0.16105 0.16441 0.16634 0.16637 0.16803 0.18619 0.18798 0.19303 0.19568 0.19848 0.19850 0.20396 0.20397 0.21315 0.21390 0.21390 0.22008 0.22362 0.22364 0.22418 0.23543 0.23642 0.24261 0.24262 0.24567 0.24947 0.25209 0.25210 0.25368 0.25860 0.26070 0.26294 0.27223 0.27242 0.27244 0.27740 0.28192 0.28194 0.28440 0.28929 0.28929 0.28999 0.29279 0.30091 0.30093 0.30536 0.30739 0.32298 0.32300 0.32666 0.32721 0.33160 0.33393 0.33692 0.33693 0.33882 0.34854 0.34856 0.35180 0.35499 0.36364 0.37234 0.37283 0.37285 0.37679 0.37680 0.37857 0.38484 0.38484 0.38491 0.38619 0.38671 0.38835 0.38931 0.38932 0.39820 0.39913 0.39913 0.40026 0.40590 0.40968 0.41125 0.41126 0.41274 0.42004 0.42005 0.42858 0.42873 0.43248 0.43454 0.43455 0.43551 0.43871 0.43871 0.44060 0.45233 0.45736 0.45736 0.45842 0.46142 0.46143 0.46144 0.46813 0.47619 0.48091 0.48095 0.48415 0.48684 0.48684 0.49027 0.49028 0.49421 0.49705 0.49707 0.49780 0.50444 0.50841 0.51449 0.51669 0.51854 0.51856 0.52317 0.52609 0.52742 0.52743 0.53682 0.53753 0.53755 0.54259 0.54968 0.55348 0.55656 0.55657 0.56097 0.56196 0.56196 0.56959 0.58228 0.58473 0.59234 0.59236 0.59574 0.59737 0.59739 0.62151 0.62153 0.62555 0.63183 0.63507 0.63842 0.64268 0.64269 0.65086 0.65340 0.65601 0.65967 0.66451 0.66452 0.66788 0.67478 0.67481 0.67875 0.68128 0.68933 0.69299 0.69455 0.69457 0.69695 0.70949 0.70951 0.71874 0.71875 0.72078 0.72289 0.73530 0.74563 0.74565 0.74788 0.75354 0.76220 0.76221 0.76857 0.76951 0.78213 0.78440 0.78442 0.79782 0.79783 0.80530 0.81105 0.81272 0.82420 0.82422 0.82763 0.82768 0.83322 0.83720 0.83722 0.84661 0.85941 0.85942 0.86909 0.88324 0.88336 0.88560 0.88562 0.89848 0.90333 0.90334 0.91412 0.91879 0.92505 0.92621 0.92633 0.92633 0.93681 0.93684 0.94361 0.94507 0.95362 0.95449 0.95451 0.96682 0.96807 0.97350 0.97663 0.97664 0.98117 0.99738 0.99936 0.99938 0.99969 1.00283 1.01089 1.01505 1.01507 1.02031 1.02983 1.02985 1.04576 1.04578 1.04721 1.05291 1.05497 1.05499 1.05891 1.06350 1.06921 1.09641 1.09643 1.09704 1.10048 1.10378 1.10379 1.11146 1.11933 1.11934 1.12251 1.12506 1.13239 1.14030 1.14270 1.14529 1.14530 1.16012 1.17028 1.17843 1.17845 1.18647 1.18647 1.18741 1.19511 1.19513 1.19554 1.19879 1.20199 1.20200 1.20294 1.21561 1.21712 1.22371 1.23345 1.23347 1.24389 1.24390 1.24529 1.25150 1.25314 1.26501 1.26502 1.26657 1.27644 1.27644 1.27778 1.28449 1.28547 1.28548 1.29452 1.30038 1.31726 1.31727 1.32007 1.32552 1.34166 1.34276 1.34278 1.35346 1.36554 1.36583 1.36587 1.37487 1.37487 1.37518 1.38021 1.39117 1.39271 1.39272 1.39367 1.41040 1.41890 1.43029 1.43031 1.43102 1.43882 1.43883 1.44388 1.45233 1.45234 1.45829 1.47651 1.48387 1.48388 1.48932 1.49233 1.50032 1.50667 1.50937 1.51638 1.51640 1.53659 1.53940 1.53943 1.54161 1.57712 1.58331 1.58332 1.58678 1.59190 1.59191 1.60082 1.61191 1.61477 1.62499 1.62500 1.64012 1.64015 1.64410 1.65968 1.65970 1.66022 1.66061 1.66708 1.68311 1.69656 1.70238 1.70239 1.70631 1.71374 1.71375 1.72820 1.73282 1.74780 1.74781 1.75008 1.75710 1.76446 1.76451 1.77117 1.77127 1.78548 1.78818 1.79528 1.79533 1.81750 1.81754 1.83092 1.84501 1.84505 1.84614 1.85246 1.87180 1.87379 1.87380 1.87392 1.87863 1.88379 1.88379 1.88824 1.89849 1.89850 1.90157 1.93050 1.93436 1.93753 1.94491 1.94492 1.95668 1.96219 1.97322 1.97324 1.97917 1.99328 1.99685 1.99687 2.00211 2.01641 2.01692 2.01694 2.03611 2.04974 2.06285 2.06286 2.07921 2.08310 2.08312 2.08459 2.08870 2.10159 2.10160 2.10243 2.10768 2.12107 2.12318 2.12319 2.12772 2.14174 2.15249 2.15251 2.16044 2.16278 2.17351 2.17352 2.18633 2.18887 2.18889 2.19274 2.21397 2.23775 2.23871 2.23873 2.24735 2.25171 2.26008 2.26011 2.26156 2.26988 2.28323 2.29354 2.29580 2.29581 2.31347 2.31476 2.31478 2.33059 2.33774 2.33775 2.34661 2.34907 2.34908 2.35445 2.35816 2.36818 2.37547 2.38631 2.38634 2.39903 2.40825 2.41145 2.41145 2.41192 2.42644 2.42647 2.43146 2.43328 2.43969 2.45206 2.45208 2.46333 2.46335 2.46390 2.48659 2.48948 2.48950 2.49749 2.50039 2.50581 2.50582 2.51702 2.52334 2.53567 2.53568 2.53582 2.54879 2.54880 2.55327 2.57431 2.57533 2.58479 2.58482 2.59908 2.60998 2.61052 2.61870 2.61872 2.62745 2.63130 2.63606 2.64776 2.64968 2.64969 2.65285 2.65537 2.65539 2.66475 2.67868 2.68820 2.68823 2.70100 2.70201 2.70203 2.71112 2.71894 2.71897 2.73107 2.73343 2.73343 2.73631 2.74093 2.75265 2.75826 2.75896 2.76299 2.76302 2.77618 2.77621 2.78039 2.78338 2.79384 2.79385 2.80474 2.81104 2.83322 2.83322 2.83844 2.84486 2.85135 2.85298 2.85301 2.86434 2.86918 2.87575 2.87642 2.87646 2.89403 2.89404 2.90263 2.91553 2.92923 2.92925 2.94887 2.95994 2.96508 2.96509 2.97892 2.98350 2.99709 3.00467 3.00469 3.03086 3.03200 3.03318 3.03320 3.04885 3.05111 3.05279 3.05280 3.06805 3.06806 3.07368 3.08038 3.08305 3.09551 3.09553 3.10110 3.10808 3.11919 3.11923 3.14044 3.14102 3.14104 3.14786 3.15128 3.15686 3.17097 3.17417 3.17418 3.17861 3.18555 3.19364 3.19365 3.21361 3.21375 3.21375 3.21673 3.21812 3.22973 3.23190 3.23963 3.23965 3.24418 3.24592 3.24594 3.25127 3.25743 3.26018 3.27649 3.28408 3.28409 3.30357 3.30359 3.31055 3.31392 3.32459 3.32460 3.32619 3.33290 3.33754 3.34719 3.34722 3.35552 3.35555 3.35573 3.37310 3.37457 3.37616 3.37617 3.37739 3.38592 3.38594 3.39889 3.40242 3.41712 3.41713 3.42702 3.43171 3.43391 3.43393 3.44345 3.45077 3.45202 3.45203 3.45779 3.46310 3.47923 3.48021 3.48022 3.48332 3.49301 3.49304 3.49343 3.50907 3.51755 3.51756 3.52439 3.52536 3.53490 3.53601 3.53603 3.54987 3.54987 3.55908 3.57292 3.57318 3.57533 3.58517 3.58518 3.58699 3.59635 3.59834 3.61591 3.61592 3.61943 3.62827 3.62829 3.63257 3.63659 3.66447 3.66448 3.66877 3.67847 3.70158 3.70160 3.70631 3.71244 3.71248 3.73862 3.74447 3.74874 3.75920 3.75921 3.76432 3.79029 3.79381 3.81322 3.81324 3.83569 3.84118 3.84316 3.84318 3.85278 3.85281 3.86164 3.88512 3.89580 3.91049 3.91053 3.92060 3.92239 3.92240 3.93529 3.94078 3.94824 3.96556 3.96558 3.98652 3.99021 3.99761 3.99763 4.01413 4.01940 4.02671 4.02673 4.04466 4.05218 4.09489 4.09493 4.10781 4.14062 4.14066 4.15600 4.16460 4.17843 4.17845 4.19711 4.20896 4.21156 4.25398 4.25400 4.26548 4.27690 4.27693 4.28404 4.29926 4.33306 4.33842 4.33843 4.34524 4.37519 4.40097 4.40099 4.41456 4.42014 4.42720 4.42725 4.44843 4.47659 4.47794 4.49215 4.49217 4.52183 4.53987 4.53989 4.55649 4.57361 4.58205 4.58206 4.60173 4.62058 4.62059 4.62317 4.63113 4.64674 4.67968 4.67976 4.71664 4.72633 4.72867 4.72871 4.75008 4.75867 4.81702 4.81708 4.81930 4.85662 4.87876 4.88308 4.88310 4.96677 4.96681 4.98754 4.99801 5.00635 5.00647 5.01992 5.04099 5.04658 5.06438 5.06440 5.06643 5.09126 5.09129 5.09170 5.10717 5.11402 5.12839 5.12841 5.14049 5.15398 5.16115 5.16246 5.16253 5.17874 5.19330 5.20209 5.20217 5.22455 5.23731 5.23737 5.25601 5.26088 5.26525 5.26529 5.27304 5.27691 5.29217 5.33234 5.33238 5.36458 5.36654 5.37086 5.37096 5.39253 5.39254 5.39810 5.43973 5.43979 5.44023 5.44940 5.45198 5.47162 5.49414 5.49419 5.49784 5.51486 5.51494 5.53515 5.55525 5.56407 5.58294 5.58301 5.59756 5.76473 5.77072 5.77776 5.77781 5.80024 5.80907 5.81167 5.81175 5.87296 5.87299 5.88879 5.92666 5.93619 5.93932 5.94279 5.94284 5.98629 6.00884 6.00894 6.04192 6.08152 6.09605 6.09614 6.09806 6.23768 6.23769 6.24593 6.25255 6.37188 6.37926 6.37928 6.39005 6.39778 6.40699 6.40705 6.41429 6.47243 6.47356 6.47360 6.48125 6.50409 6.54709 6.54714 6.55951 6.62207 6.62212 6.64641 6.68527 6.71983 6.72528 6.72533 6.74782 6.75680 6.75684 6.76489 6.78445 6.79661 6.83312 6.83319 6.85062 6.98260 7.02318 7.02322 7.03949 7.10359 7.10968 7.10973 7.11325 7.14551 7.16584 7.16589 7.21634 7.22267 7.29395 7.29397 7.38278 22.40492 22.45003 22.45006 22.46679 22.51840 22.53820 22.54872 22.54883 22.62173 22.63547 22.65140 22.65148 23.41181 23.46633 23.46650 23.47433 32.56429 32.72656 32.72662 32.77738 42.81791 43.78582 43.78790 43.78796 43.86865 43.93427 43.93429 43.94218 44.20424 45.48473 45.48497 49.50998 253.33940 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Hf O O N C H H C H H C H H C O O N C H H C H H C H H C O O N C H H C H H C H H C O O N C H H C H H C H H C 2.007577 -0.715507 -0.628791 -0.089949 -0.140570 0.153016 0.142774 -0.124332 0.135051 0.168350 -0.153817 0.164121 0.166482 0.419662 -0.715079 -0.629028 -0.087591 -0.140477 0.152753 0.142963 -0.124546 0.134873 0.168311 -0.154158 0.164453 0.166304 0.418686 -0.714781 -0.629010 -0.087970 -0.139388 0.153243 0.142837 -0.122902 0.134534 0.167843 -0.153763 0.164100 0.166114 0.418531 -0.714898 -0.629152 -0.085829 -0.140370 0.152832 0.142943 -0.123784 0.134759 0.168216 -0.154169 0.164201 0.166390 0.417941 -0.00000 -1.0288 -8.5871 -31.9358 33.0862 -211.0843 -195.7678 -508.8298 5.7454 12.8777 -9.2426 94.1430 109.4595 -203.6025 5.7454 12.8777 -9.2426 329.5856 415.8930 -5287.9385 101.0051 140.3761 -1211.1453 264.8118 350.6501 -1131.2106 13.1946 -4814.1347 -4907.3284 -47926.1678 -81.4081 1876.5003 -322.6977 2616.3190 2950.7135 5265.7351 -1966.1609 -8184.7921 -7878.5607 985.0915 633.1271 -149.1718 GINC-C3-16 MARCOF 2023-11-15T00:00:00.000+01:00 0 Step 3 - PBEPBE-GD3MBJ-SMDwater_def2-TZVP-TZVPD-SDD 0 1 Version=ES64L-G16RevC.01 HF=-1493.0208662 RMSD=4.529e-09 Dipole=-0.4047525,-3.3784398,-12.5645169 Quadrupole=69.9929868,81.380448,-151.3734348,4.2715567,9.5742699,-6.8716738 PG=C01 [X(C16H24Hf1N4O8)] 0 -0.5355 -0.8152 5.1782 0 0.9579 0.578 5.7956 0 1.855 2.5956 5.698 0 -0.242 0.7741 3.3837 0 0.692 0.2513 2.3377 0 0.174 -0.4767 1.7151 0 1.0254 1.0686 1.6999 0 -1.5677 1.0828 2.7086 0 -1.3838 1.5246 1.7304 0 -2.1232 1.8026 3.3078 0 0.3013 2.0208 3.9869 0 0.9299 2.5285 3.2568 0 -0.5222 2.6863 4.2417 0 1.1238 1.7303 5.2443 0 0.6802 -1.977 6.4915 0 2.6673 -2.7273 7.1029 0 1.4234 -1.4944 3.9399 0 1.1555 -2.7183 3.1211 0 0.5893 -2.4468 2.2313 0 2.0977 -3.1619 2.8027 0 1.8775 -0.3949 2.9948 0 2.5322 -0.8166 2.2336 0 2.4401 0.3541 3.5502 0 2.499 -1.7607 4.9328 0 3.1613 -2.5338 4.5459 0 3.0874 -0.8559 5.0777 0 1.9285 -2.2134 6.2786 0 -1.6889 0.8677 5.803 0 -3.6475 1.8552 6.0744 0 -2.576 -0.8162 3.8865 0 -2.3776 -0.1717 2.5503 0 -1.8616 -0.8616 1.8841 0 -3.3443 0.0678 2.1098 0 -3.0683 -2.2338 3.6486 0 -3.7742 -2.2397 2.8195 0 -3.5844 -2.5946 4.5371 0 -3.5942 -0.071 4.6749 0 -4.2909 0.4148 3.9933 0 -4.1582 -0.7719 5.2886 0 -2.9513 0.9857 5.5758 0 -1.9666 -1.6874 6.4989 0 -2.8352 -3.4676 7.4793 0 -0.9106 -3.0847 4.4427 0 -1.9141 -3.1413 3.3338 0 -1.4462 -2.8316 2.4004 0 -2.2719 -4.1627 3.2126 0 0.3769 -3.7115 3.9348 0 0.1418 -4.5808 3.3227 0 0.979 -4.0431 4.7795 0 -1.3965 -3.8526 5.6207 0 -2.0595 -4.6475 5.2824 0 -0.5486 -4.314 6.1246 0 -2.1466 -2.958 6.6101 Gaussian 16 GINC-C3-16 MARCOF Step 4 - PBEPBE-GD3MBJ-SMD(water)_def2-TZVP-TZVPD-SDD ES64L-G16RevC.01 15-Nov-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RPBEPBE Gen FOpt #P# PBEPBE/CHKBASIS # GEOM=CHECK # GUESS=READ # NOSYMM # INT=ULTRAFINE# EMPIRICALDISPERSION=GD3BJ # IOP(3/174=1000000,3/175=358940,3/177=12092,3/178=5938951) # OPT=(CALCFC,MAXCYCLES=150,TIGHT) # SCRF=(SMD,SOLVENT=WATER) # SCF=(VSHIFT=300,NOSYM,MAXCYCLE=250,CONVER=9) 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 0 554.6831999999999 AuxInfo=1/0/N:5,21,8,31,18,47,34,44,11,24,37,50,14,27,40,53,4,17,30,43,2,3,15,16,28,29,41,42;1/E:(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);/CRV:13.3,14.3,15.3,16.3,21-1,22.1,23-1,24.1,25-1,26.1,27-1,28.1;/rA:53HfOO1N4CHHCHHCHHC3OO1N4CHHCHHCHHC3OO1N4CHHCHHCHHC3OO1N4CHHCHHCHHC3/rB:s1;;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s2s3s11;s1;;s1;s17;s18;s18;s5s17;s21;s21;s17;s24;s24;s15s16s24;s1;;s1;s8s30;s31;s31;s30;s34;s34;s30;s37;s37;s28s29s37;s1;;s1;s34s43;s44;s44;s18s43;s47;s47;s43;s50;s50;s41s42s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; NPROCSHARED=40 MEM=171000MB CHK=Hf-DOTA_conf0 #P # PBEPBE/CHKBASIS # GEOM=CHECK # GUESS=READ # NOSYMM # INT=ULTRAFIN 1/6=150,7=10,10=4,18=20,19=15,26=6,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,6=2,11=2,14=-4,25=1,30=1,67=1,70=32201,71=2,72=1,74=1009,75=-5,116=-2,124=41,140=1,174=1000000,175=358940,177=12092,178=5938951/1,2,3 4/5=1,9=2/1 5/5=2,6=9,7=250,10=300,38=6,53=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/6=150,7=10,10=4,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,25=1,30=1,70=32205,71=1,72=1,74=1009,75=-5,82=7,124=41,174=1000000,175=358940,177=12092,178=5938951/1,2,3 4/5=5,9=2,16=3,69=1/1 5/5=2,6=9,7=250,10=300,38=5,53=1/2 7/30=1/1,2,3,16 1/6=150,7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Step 4 - PBEPBE-GD3MBJ-SMD(water)_def2-TZVP-TZVPD-SDD 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 53 180 16 16 14 12 1 1 12 1 1 12 1 1 12 16 16 14 12 1 1 12 1 1 12 1 1 12 16 16 14 12 1 1 12 1 1 12 1 1 12 16 16 14 12 1 1 12 1 1 12 1 1 12 179.9468000 15.9949146 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 0 0 0 2 0 1 1 0 1 1 0 1 1 0 0 0 2 0 1 1 0 1 1 0 1 1 0 0 0 2 0 1 1 0 1 1 0 1 1 0 0 0 2 0 1 1 0 1 1 0 1 1 0 1025.2800000 5.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 8 8 8 11 11 11 15 16 17 17 17 18 18 18 21 21 24 24 24 28 29 30 30 30 31 31 34 34 34 37 37 37 41 42 43 43 43 44 44 47 47 50 50 50 2 4 15 17 28 30 41 43 14 14 5 8 11 6 7 21 9 10 31 12 13 14 27 27 18 21 24 19 20 47 22 23 25 26 27 40 40 31 34 37 32 33 35 36 44 38 39 40 53 53 44 47 50 45 46 48 49 51 52 53 2.1336 2.415 2.1337 2.415 2.1337 2.415 2.1338 2.415 1.2881 1.2203 1.4966 1.5194 1.4877 1.089 1.089 1.5016 1.089 1.0889 1.5016 1.089 1.089 1.5303 1.2882 1.2204 1.4967 1.5193 1.4878 1.0891 1.089 1.5016 1.089 1.089 1.089 1.089 1.5302 1.2881 1.2204 1.4967 1.5194 1.4878 1.0891 1.089 1.0889 1.089 1.5016 1.089 1.089 1.5302 1.2881 1.2204 1.4966 1.5194 1.4878 1.0891 1.089 1.0889 1.089 1.089 1.0889 1.5303 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 2 2 2 2 2 2 2 4 4 4 4 4 4 15 15 15 15 15 17 17 17 17 28 28 28 30 30 41 1 1 1 1 5 5 8 4 4 4 6 6 7 4 4 4 9 9 10 4 4 4 12 12 13 2 2 3 1 1 1 1 18 18 21 17 17 17 19 19 20 5 5 5 17 17 22 17 17 17 25 25 26 15 15 16 1 1 1 1 31 31 34 8 8 8 30 30 32 30 30 30 35 35 36 30 30 30 38 38 39 28 28 29 1 1 1 1 44 44 47 34 34 34 43 43 45 18 18 18 43 43 48 43 43 43 51 51 52 41 41 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 15 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 28 30 30 30 30 30 30 31 31 31 31 31 31 34 34 34 34 34 34 37 37 37 37 37 37 40 40 40 41 43 43 43 43 43 43 44 44 44 44 44 44 47 47 47 47 47 47 50 50 50 50 50 50 53 53 53 4 15 17 28 30 41 43 15 17 28 30 41 43 17 28 30 41 43 28 30 41 43 30 41 43 41 43 43 14 5 8 11 8 11 11 6 7 21 7 21 21 9 10 31 10 31 31 12 13 14 13 14 14 3 11 11 27 18 21 24 21 24 24 19 20 47 20 47 47 17 22 23 22 23 23 25 26 27 26 27 27 16 24 24 40 31 34 37 34 37 37 30 32 33 32 33 33 35 36 44 36 44 44 38 39 40 39 40 40 29 37 37 53 44 47 50 47 50 50 43 45 46 45 46 46 43 48 49 48 49 49 51 52 53 52 53 53 42 50 50 72.5567 77.211 76.3653 77.2097 138.2827 123.865 144.1413 138.2849 72.8719 76.3632 72.8735 144.1378 114.2686 72.5602 123.8637 144.1369 77.2083 76.3642 144.1391 114.2673 138.2832 72.8738 72.5553 77.2093 138.28 76.3613 72.8712 72.5546 123.3958 111.4259 110.9669 107.1327 107.7554 110.3776 109.1797 109.6488 109.7693 109.706 108.2098 109.7571 109.7284 109.5242 109.5673 110.3471 108.1958 109.5925 109.5794 109.2473 109.3181 111.7367 107.9658 109.2151 109.2797 123.5284 116.8878 119.5318 123.3893 111.4266 110.9698 107.1308 107.7561 110.3723 109.1826 109.644 109.7665 109.7083 108.2091 109.759 109.7324 110.3453 109.5975 109.5761 109.528 109.5655 108.1939 109.2457 109.3111 111.7367 107.9689 109.2182 109.2824 123.5228 116.8935 119.5318 123.3925 111.4277 110.9714 107.1335 107.7537 110.3717 109.1802 109.7022 109.7661 109.7366 109.6418 109.7643 108.2084 109.5309 109.5676 110.343 108.1913 109.5959 109.5776 109.2438 109.31 111.7358 107.968 109.2212 109.2843 123.5251 116.8939 119.5293 123.3918 111.4284 110.9695 107.1352 107.7521 110.3748 109.1782 109.7061 109.758 109.7318 109.6455 109.769 108.209 110.3445 109.5963 109.5748 109.5303 109.5622 108.1982 109.2458 109.3171 111.7325 107.9708 109.2169 109.2801 123.5202 116.8936 119.5342 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 4 15 17 28 30 41 43 2 2 2 15 15 15 17 17 17 28 28 28 30 30 30 41 41 41 43 43 43 2 4 17 28 30 41 43 2 2 2 4 4 4 15 15 15 28 28 28 30 30 30 41 41 41 43 43 43 2 4 15 17 30 41 43 2 2 2 4 4 4 15 15 15 17 17 17 28 28 28 41 41 41 43 43 43 2 4 15 17 28 30 43 2 2 2 4 4 4 15 15 15 17 17 17 28 28 28 30 30 30 41 41 41 1 1 1 1 1 8 8 8 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 5 5 5 8 8 8 4 4 4 6 6 6 7 7 7 4 4 4 9 9 9 10 10 10 4 4 12 12 13 13 1 1 1 1 1 21 21 21 24 24 24 1 1 1 18 18 18 24 24 24 1 1 1 18 18 18 21 21 21 17 17 17 19 19 19 20 20 20 17 17 25 25 26 26 1 1 1 1 1 34 34 34 37 37 37 1 1 1 31 31 31 37 37 37 1 1 1 31 31 31 34 34 34 30 30 30 35 35 35 36 36 36 30 30 38 38 39 39 1 1 1 1 1 47 47 47 50 50 50 1 1 1 44 44 44 50 50 50 1 1 1 44 44 44 47 47 47 43 43 51 51 52 52 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 24 24 24 24 24 24 28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 41 41 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 50 50 50 50 50 50 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 41 41 41 41 41 41 41 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 14 14 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 31 31 31 31 31 31 31 31 31 14 14 14 14 14 14 27 27 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 47 47 47 47 47 47 47 47 47 27 27 27 27 27 27 40 40 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 44 44 44 44 44 44 44 44 44 40 40 40 40 40 40 53 53 44 44 44 44 44 44 44 44 44 47 47 47 47 47 47 47 47 47 50 50 50 50 50 50 50 50 50 53 53 53 53 53 53 14 14 14 14 14 14 14 5 8 11 5 8 11 5 8 11 5 8 11 5 8 11 5 8 11 5 8 11 27 27 27 27 27 27 27 18 21 24 18 21 24 18 21 24 18 21 24 18 21 24 18 21 24 18 21 24 40 40 40 40 40 40 40 31 34 37 31 34 37 31 34 37 31 34 37 31 34 37 31 34 37 31 34 37 53 53 53 53 53 53 53 44 47 50 44 47 50 44 47 50 44 47 50 44 47 50 44 47 50 44 47 50 3 11 6 7 21 6 7 21 6 7 21 9 10 31 9 10 31 9 10 31 12 13 14 12 13 14 12 13 14 17 22 23 17 22 23 17 22 23 30 32 33 30 32 33 30 32 33 2 3 2 3 2 3 16 24 19 20 47 19 20 47 19 20 47 5 22 23 5 22 23 5 22 23 25 26 27 25 26 27 25 26 27 43 48 49 43 48 49 43 48 49 15 16 15 16 15 16 29 37 8 32 33 8 32 33 8 32 33 35 36 44 35 36 44 35 36 44 38 39 40 38 39 40 38 39 40 43 45 46 43 45 46 43 45 46 28 29 28 29 28 29 42 50 34 45 46 34 45 46 34 45 46 18 48 49 18 48 49 18 48 49 51 52 53 51 52 53 51 52 53 41 42 41 42 41 42 18.0295 168.9179 94.0579 -61.479 -17.2536 -126.2807 125.5316 96.6621 -143.2586 -24.1614 51.1833 171.2626 -69.6402 15.9693 136.0486 -104.8542 177.3068 -62.6139 56.4833 -107.0546 13.0247 132.1219 -139.1187 -19.0394 100.0578 -45.5438 74.5356 -166.3672 -61.4793 -17.252 18.0306 -126.2833 125.5347 168.9155 94.0607 177.3007 -62.6167 56.4845 -107.0595 13.0231 132.1243 96.6559 -143.2614 -24.1602 -139.1212 -19.0386 100.0626 -45.5461 74.5365 -166.3623 51.1735 171.2561 -69.6427 15.9657 136.0484 -104.8504 168.9218 94.0649 -126.2736 125.5317 18.0339 -61.4729 -17.2458 51.181 171.2624 -69.6367 15.9675 136.0489 -104.8502 -139.1276 -19.0462 100.0547 -45.545 74.5364 -166.3627 96.6579 -143.2607 -24.1598 177.3029 -62.6157 56.4852 -107.0583 13.0231 132.124 -126.2807 125.5313 -61.478 -17.2455 168.9175 94.0616 18.0324 -139.1237 -19.0452 100.0532 -45.5431 74.5355 -166.3661 177.3015 -62.6199 56.4784 -107.055 13.0235 132.1219 51.1793 171.2579 -69.6437 15.969 136.0476 -104.854 96.6582 -143.2633 -24.1649 170.2549 -7.1044 77.0976 -164.1564 -43.5093 -44.8589 73.8871 -165.4657 -163.9982 -45.2522 75.3949 -161.6608 79.8065 -40.9329 -39.4205 -157.9532 81.3074 80.4796 -38.0531 -158.7925 149.5808 -92.4755 28.6172 28.0951 146.0387 -92.8686 -90.1756 27.7681 148.8608 56.614 177.308 -64.1126 -63.9271 56.7668 175.3462 177.2859 -62.0201 56.5593 56.6151 -63.9208 177.2836 177.3022 56.7663 -62.0293 -64.1171 175.3471 56.5514 -17.3851 165.1448 -138.3674 44.1625 103.7299 -73.7402 170.2557 -7.1063 77.102 -164.1574 -43.5056 -44.8589 73.8817 -165.4665 -163.9991 -45.2585 75.3933 -40.9284 -161.6639 79.8046 81.3149 -39.4205 -157.9521 -158.7893 80.4752 -38.0563 149.5812 -92.4764 28.6148 28.0989 146.0413 -92.8675 -90.1712 27.7712 148.8624 56.6094 177.3049 -64.1119 -63.9285 56.767 175.3502 177.2818 -62.0226 56.5606 -17.3816 165.146 -138.364 44.1635 103.7263 -73.7462 170.2524 -7.1123 -43.5081 77.1031 -164.1598 -165.4701 -44.8589 73.8782 75.3944 -163.9945 -45.2574 -161.6611 79.8075 -40.9272 -39.417 -157.9484 81.3169 80.4752 -38.0561 -158.7909 149.5809 -92.4797 28.6126 28.096 146.0355 -92.8722 -90.1693 27.7701 148.8624 56.6113 -63.9265 177.285 177.3063 56.7686 -62.02 -64.1175 175.3448 56.5562 -17.3761 165.1487 -138.3575 44.1673 103.7311 -73.7441 170.251 -7.1064 -43.5094 77.0966 -164.1606 -165.4684 -44.8625 73.8803 75.3977 -163.9964 -45.2535 -40.9267 -161.6617 79.8022 81.3161 -39.4189 -157.9551 -158.79 80.475 -38.0612 149.5824 -92.4694 28.6203 28.0938 146.042 -92.8683 -90.1703 27.7779 148.8677 -17.385 165.147 -138.3639 44.1681 103.7262 -73.7417 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 10 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00157 0.00160 0.00178 0.00213 0.00421 0.00504 0.00523 0.00609 0.00656 0.00767 0.00826 0.00866 0.01131 0.01324 0.01452 0.01785 0.01861 0.02031 0.02155 0.02245 0.02383 0.02431 0.02496 0.02575 0.02627 0.02635 0.02732 0.02996 0.03110 0.03218 0.03332 0.03371 0.03485 0.03525 0.03566 0.03635 0.03663 0.03682 0.03704 0.03726 0.03871 0.03880 0.03899 0.03924 0.04117 0.04177 0.04209 0.04249 0.04349 0.04459 0.04516 0.04708 0.04860 0.05031 0.05102 0.05260 0.05289 0.05365 0.05626 0.06508 0.06610 0.06655 0.06677 0.06729 0.06791 0.06818 0.07177 0.07355 0.07454 0.07671 0.07699 0.07762 0.07820 0.08271 0.08401 0.08656 0.09042 0.09594 0.09739 0.09818 0.09913 0.10001 0.10162 0.10259 0.10334 0.10593 0.11406 0.12006 0.13886 0.13982 0.14440 0.14479 0.18854 0.18943 0.19095 0.19359 0.19733 0.19808 0.19907 0.20347 0.21512 0.21812 0.21883 0.21970 0.24061 0.24136 0.24184 0.24620 0.24873 0.24922 0.25044 0.25386 0.25742 0.26141 0.26154 0.27386 0.28396 0.28681 0.28850 0.29174 0.34014 0.34044 0.34085 0.34089 0.34148 0.34175 0.34185 0.34222 0.34255 0.34295 0.34328 0.34349 0.34448 0.34571 0.34619 0.34622 0.34671 0.34675 0.34724 0.34733 0.34774 0.34783 0.34791 0.34808 0.43712 0.43734 0.43833 0.44256 0.77262 0.80160 0.80203 0.80216 -3.77124867e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 4.05621 4.65422 4.10746 4.63336 4.05937 4.65521 4.05981 4.65249 2.45936 2.34563 2.81650 2.81280 2.79982 2.07107 2.08328 2.84812 2.08286 2.07208 2.85292 2.07987 2.07676 2.86943 2.45328 2.34828 2.81825 2.81254 2.80070 2.07220 2.08327 2.85376 2.08320 2.07276 2.08009 2.07684 2.86405 2.45709 2.34621 2.81407 2.81058 2.80353 2.07308 2.08338 2.08339 2.07250 2.84761 2.08007 2.07660 2.86652 2.45978 2.34566 2.81536 2.81321 2.79806 2.07174 2.08308 2.08319 2.07171 2.07994 2.07626 2.86865 1.24453 1.39331 1.32167 1.37678 2.40245 2.22082 2.51624 2.39555 1.26173 1.31069 1.26514 2.50339 1.98788 1.22953 2.26285 2.48736 1.38405 1.28773 2.50604 1.96920 2.40815 1.27192 1.24247 1.36868 2.38897 1.31577 1.25845 1.24060 2.17991 1.91912 1.93161 1.86487 1.89307 1.92183 1.93353 1.88834 1.91320 1.94504 1.87126 1.92768 1.91665 1.92499 1.89389 1.92587 1.86545 1.91627 1.93643 1.94059 1.90135 1.96956 1.87680 1.92364 1.84712 2.16149 2.02250 2.09855 2.18142 1.90458 1.94280 1.88189 1.90269 1.91519 1.91653 1.88409 1.91220 1.95051 1.87180 1.92719 1.91614 1.92905 1.91846 1.93292 1.92558 1.88913 1.86762 1.93948 1.90086 1.96235 1.87751 1.92834 1.85102 2.16531 2.01603 2.10134 2.18452 1.90826 1.94173 1.86867 1.90672 1.91810 1.92008 1.94460 1.92976 1.91699 1.88169 1.91472 1.87446 1.92523 1.89156 1.92622 1.86693 1.91824 1.93470 1.93904 1.90033 1.97214 1.87620 1.92414 1.84711 2.16262 2.02128 2.09870 2.17973 1.92205 1.92729 1.86829 1.89032 1.92146 1.93473 1.94756 1.92448 1.91843 1.88563 1.91353 1.87242 1.92544 1.91335 1.93996 1.92454 1.89419 1.86548 1.94073 1.90065 1.96621 1.87808 1.92344 1.85028 2.16127 2.02225 2.09916 0.30447 2.88811 1.62749 -1.05454 -0.26389 -2.20685 2.14029 1.67162 -2.52043 -0.41382 0.79623 2.88737 -1.28920 0.26678 2.35791 -1.81866 3.12154 -1.07051 1.03611 -1.86001 0.23112 2.33774 -2.37676 -0.28563 1.82099 -0.80388 1.28725 -2.88932 -1.04411 -0.21268 0.32317 -2.20003 2.10901 2.94795 1.67000 3.11659 -1.06585 1.03730 -1.86498 0.23576 2.33892 1.64895 -2.53350 -0.43035 -2.34359 -0.24285 1.86030 -0.79156 1.30918 -2.87085 0.83750 2.93824 -1.24179 0.28024 2.38098 -1.79905 2.91650 1.63546 -2.20363 2.10671 0.30529 -1.06187 -0.27067 0.84519 2.95270 -1.23203 0.28111 2.38861 -1.79611 -2.31325 -0.20574 1.89272 -0.79033 1.31718 -2.86754 1.67355 -2.50212 -0.40366 3.11362 -1.06205 1.03641 -1.86999 0.23751 2.33598 -2.20699 2.14878 -1.01450 -0.24531 2.92021 1.64024 0.31834 -2.37935 -0.29249 1.81518 -0.79374 1.29311 -2.88240 3.13249 -1.06384 1.04383 -1.85859 0.22826 2.33593 0.83870 2.92556 -1.24995 0.26617 2.35303 -1.82248 1.66659 -2.52974 -0.42207 2.99108 -0.11197 1.37284 -2.87515 -0.74970 -0.74157 1.29363 -2.86411 -2.86000 -0.82480 1.30065 -2.83914 1.40610 -0.71893 -0.73245 -2.77039 1.38776 1.37876 -0.65919 -2.78422 2.67682 -1.54107 0.50498 0.59313 2.65842 -1.57871 -1.50098 0.56432 2.61038 1.00041 3.13007 -1.09307 -1.09912 1.03054 3.09057 3.12387 -1.02966 1.03038 1.02869 -1.06357 -3.12918 -3.12912 1.06180 -1.00381 -1.07097 3.11995 1.05434 -0.31914 2.85951 -2.50023 0.67842 1.75867 -1.34587 2.97901 -0.12835 1.34814 -2.90213 -0.77439 -0.77706 1.25586 -2.89958 -2.87658 -0.84367 1.28408 -0.71401 -2.83948 1.40559 1.38784 -0.73763 -2.77574 -2.79665 1.36107 -0.67704 2.69442 -1.52357 0.52267 0.62190 2.68710 -1.54985 -1.46920 0.59600 2.64225 1.02576 -3.13480 -1.07630 -1.07170 1.05093 3.10942 -3.13194 -1.00932 1.04918 -0.31549 2.85899 -2.49337 0.68111 1.76018 -1.34853 2.98222 -0.12263 -0.77551 1.34495 -2.90214 -2.90421 -0.78375 1.25234 1.27080 -2.89193 -0.85583 -2.83796 1.40672 -0.71489 -0.72955 -2.76806 1.39352 1.37742 -0.66109 -2.78269 2.66139 -1.55879 0.48815 0.59055 2.65355 -1.58270 -1.50956 0.55345 2.60038 1.00256 -1.09307 3.12934 3.12978 1.03414 -1.02663 -1.09327 3.09428 1.03351 -0.29997 2.87691 -2.48132 0.69556 1.77802 -1.32827 2.97826 -0.12894 -0.75219 1.36616 -2.88179 -2.86136 -0.74302 1.29222 1.30389 -2.86095 -0.82571 -0.71202 -2.82799 1.41729 1.39391 -0.72207 -2.75997 -2.77955 1.38766 -0.65024 2.67722 -1.53945 0.50807 0.58818 2.65470 -1.58097 -1.50302 0.56350 2.61101 -0.31075 2.86392 -2.48939 0.68528 1.76635 -1.34216 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.59055 2.65356 -1.58270 -1.50956 0.55345 2.60038 1.00257 -1.09307 3.12935 3.12978 1.03414 -1.02663 -1.09327 3.09428 1.03351 -0.29999 2.87691 -2.48134 0.69555 1.77801 -1.32828 2.97827 -0.12893 -0.75218 1.36616 -2.88179 -2.86136 -0.74302 1.29222 1.30389 -2.86095 -0.82571 -0.71202 -2.82799 1.41729 1.39391 -0.72206 -2.75996 -2.77955 1.38766 -0.65024 2.67723 -1.53944 0.50808 0.58819 2.65471 -1.58096 -1.50301 0.56351 2.61102 -0.31077 2.86390 -2.48941 0.68526 1.76634 -1.34217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000028 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.581168e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 8 8 8 11 11 11 15 16 17 17 17 18 18 18 21 21 24 24 24 28 29 30 30 30 31 31 34 34 34 37 37 37 41 42 43 43 43 44 44 47 47 50 50 50 2 4 15 17 28 30 41 43 14 14 5 8 11 6 7 21 9 10 31 12 13 14 27 27 18 21 24 19 20 47 22 23 25 26 27 40 40 31 34 37 32 33 35 36 44 38 39 40 53 53 44 47 50 45 46 48 49 51 52 53 2.1465 2.4629 2.1736 2.4519 2.1481 2.4634 2.1484 2.462 1.3014 1.2413 1.4904 1.4885 1.4816 1.096 1.1024 1.5072 1.1022 1.0965 1.5097 1.1006 1.099 1.5184 1.2982 1.2427 1.4914 1.4883 1.4821 1.0966 1.1024 1.5101 1.1024 1.0969 1.1007 1.099 1.5156 1.3002 1.2416 1.4891 1.4873 1.4836 1.097 1.1025 1.1025 1.0967 1.5069 1.1007 1.0989 1.5169 1.3017 1.2413 1.4898 1.4887 1.4807 1.0963 1.1023 1.1024 1.0963 1.1007 1.0987 1.518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 2 2 2 2 2 2 2 4 4 4 4 4 4 15 15 15 15 15 17 17 17 17 28 28 28 30 30 41 1 1 1 1 5 5 8 4 4 4 6 6 7 4 4 4 9 9 10 4 4 4 12 12 13 2 2 3 1 1 1 1 18 18 21 17 17 17 19 19 20 5 5 5 17 17 22 17 17 17 25 25 26 15 15 16 1 1 1 1 31 31 34 8 8 8 30 30 32 30 30 30 35 35 36 30 30 30 38 38 39 28 28 29 1 1 1 1 44 44 47 34 34 34 43 43 45 18 18 18 43 43 48 43 43 43 51 51 52 41 41 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 15 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 28 30 30 30 30 30 30 31 31 31 31 31 31 34 34 34 34 34 34 37 37 37 37 37 37 40 40 40 41 43 43 43 43 43 43 44 44 44 44 44 44 47 47 47 47 47 47 50 50 50 50 50 50 53 53 53 4 15 17 28 30 41 43 15 17 28 30 41 43 17 28 30 41 43 28 30 41 43 30 41 43 41 43 43 14 5 8 11 8 11 11 6 7 21 7 21 21 9 10 31 10 31 31 12 13 14 13 14 14 3 11 11 27 18 21 24 21 24 24 19 20 47 20 47 47 17 22 23 22 23 23 25 26 27 26 27 27 16 24 24 40 31 34 37 34 37 37 30 32 33 32 33 33 35 36 44 36 44 44 38 39 40 39 40 40 29 37 37 53 44 47 50 47 50 50 43 45 46 45 46 46 43 48 49 48 49 49 51 52 53 52 53 53 42 50 50 71.3062 79.831 75.7263 78.8835 137.6502 127.2435 144.1701 137.2547 72.2921 75.0973 72.4871 143.4336 113.8973 70.4468 129.6519 142.5154 79.3002 73.7815 143.5855 112.8267 137.977 72.8759 71.1883 78.4194 136.8781 75.3882 72.1041 71.0812 124.8999 109.9577 110.6734 106.8493 108.4647 110.1125 110.7834 108.1938 109.6185 111.4425 107.2152 110.4481 109.8158 110.2936 108.5121 110.3441 106.8827 109.7943 110.9495 111.1878 108.9392 112.8477 107.5326 110.2163 105.8321 123.8443 115.8807 120.2381 124.9863 109.1244 111.3143 107.8242 109.0162 109.7325 109.8092 107.9507 109.5609 111.7559 107.246 110.4196 109.7866 110.5265 109.9198 110.7482 110.3275 108.2389 107.0068 111.1243 108.9112 112.4342 107.5732 110.486 106.0556 124.0632 115.5098 120.3978 125.1636 109.3353 111.2528 107.067 109.2472 109.8989 110.0123 111.4171 110.5672 109.8355 107.813 109.7056 107.3986 110.3077 108.3783 110.3644 106.9675 109.9069 110.8499 111.0989 108.8808 112.9951 107.4985 110.245 105.8317 123.909 115.8109 120.2467 124.8896 110.1256 110.4256 107.0449 108.3072 110.0918 110.8516 111.5872 110.2648 109.9179 108.0386 109.6372 107.2816 110.3197 109.6268 111.1513 110.2683 108.5293 106.884 111.1959 108.8994 112.6557 107.6058 110.2052 106.0134 123.8316 115.8661 120.273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 4 15 17 28 30 41 43 2 2 2 15 15 15 17 17 17 28 28 28 30 30 30 41 41 41 43 43 43 2 4 17 28 30 41 43 2 2 2 4 4 4 15 15 15 28 28 28 30 30 30 41 41 41 43 43 43 2 4 15 17 30 41 43 2 2 2 4 4 4 15 15 15 17 17 17 28 28 28 41 41 41 43 43 43 2 4 15 17 28 30 43 2 2 2 4 4 4 15 15 15 17 17 17 28 28 28 30 30 30 41 41 41 1 1 1 1 1 8 8 8 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 5 5 5 8 8 8 4 4 4 6 6 6 7 7 7 4 4 4 9 9 9 10 10 10 4 4 12 12 13 13 1 1 1 1 1 21 21 21 24 24 24 1 1 1 18 18 18 24 24 24 1 1 1 18 18 18 21 21 21 17 17 17 19 19 19 20 20 20 17 17 25 25 26 26 1 1 1 1 1 34 34 34 37 37 37 1 1 1 31 31 31 37 37 37 1 1 1 31 31 31 34 34 34 30 30 30 35 35 35 36 36 36 30 30 38 38 39 39 1 1 1 1 1 47 47 47 50 50 50 1 1 1 44 44 44 50 50 50 1 1 1 44 44 44 47 47 47 43 43 51 51 52 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 24 24 24 24 24 24 28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 41 41 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 50 50 50 50 50 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 41 41 41 41 41 41 41 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 14 14 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 31 31 31 31 31 31 31 31 31 14 14 14 14 14 14 27 27 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 47 47 47 47 47 47 47 47 47 27 27 27 27 27 27 40 40 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 44 44 44 44 44 44 44 44 44 40 40 40 40 40 40 53 53 44 44 44 44 44 44 44 44 44 47 47 47 47 47 47 47 47 47 50 50 50 50 50 50 50 50 50 53 53 53 53 53 14 14 14 14 14 14 14 5 8 11 5 8 11 5 8 11 5 8 11 5 8 11 5 8 11 5 8 11 27 27 27 27 27 27 27 18 21 24 18 21 24 18 21 24 18 21 24 18 21 24 18 21 24 18 21 24 40 40 40 40 40 40 40 31 34 37 31 34 37 31 34 37 31 34 37 31 34 37 31 34 37 31 34 37 53 53 53 53 53 53 53 44 47 50 44 47 50 44 47 50 44 47 50 44 47 50 44 47 50 44 47 50 3 11 6 7 21 6 7 21 6 7 21 9 10 31 9 10 31 9 10 31 12 13 14 12 13 14 12 13 14 17 22 23 17 22 23 17 22 23 30 32 33 30 32 33 30 32 33 2 3 2 3 2 3 16 24 19 20 47 19 20 47 19 20 47 5 22 23 5 22 23 5 22 23 25 26 27 25 26 27 25 26 27 43 48 49 43 48 49 43 48 49 15 16 15 16 15 16 29 37 8 32 33 8 32 33 8 32 33 35 36 44 35 36 44 35 36 44 38 39 40 38 39 40 38 39 40 43 45 46 43 45 46 43 45 46 28 29 28 29 28 29 42 50 34 45 46 34 45 46 34 45 46 18 48 49 18 48 49 18 48 49 51 52 53 51 52 53 51 52 53 41 42 41 42 41 17.4449 165.4767 93.2482 -60.4205 -15.1201 -126.4433 122.6297 95.7768 -144.4102 -23.7099 45.6209 165.4339 -73.8658 15.2853 135.0983 -104.2014 178.8513 -61.3357 59.3646 -106.5707 13.2423 133.9427 -136.1784 -16.3654 104.3349 -46.0592 73.7538 -165.5459 -59.8232 -12.186 18.5164 -126.0526 120.8375 168.9048 95.6837 178.5675 -61.069 59.4328 -106.8552 13.5083 134.0101 94.4777 -145.1588 -24.657 -134.278 -13.9145 106.5873 -45.3529 75.0107 -164.4876 47.9852 168.3488 -71.1494 16.0565 136.4201 -103.0781 167.1034 93.705 -126.259 120.7058 17.4917 -60.8406 -15.5084 48.4257 169.1771 -70.5899 16.1062 136.8575 -102.9095 -132.5396 -11.7882 108.4448 -45.2824 75.4689 -164.2981 95.8876 -143.3611 -23.1281 178.3975 -60.8511 59.3819 -107.1428 13.6085 133.8416 -126.4509 123.1162 -58.1265 -14.0554 167.3158 93.9787 18.2397 -136.3265 -16.7587 104.0022 -45.4779 74.0899 -165.1493 179.4785 -60.9537 59.8071 -106.4896 13.0782 133.839 48.0542 167.622 -71.6171 15.2507 134.8185 -104.4207 95.4886 -144.9436 -24.1828 171.3763 -6.4152 78.6581 -164.7337 -42.9545 -42.489 74.1193 -164.1016 -163.8659 -47.2576 74.5216 -162.6709 80.5633 -41.1919 -41.9661 -158.7319 79.5129 78.9972 -37.7686 -159.5238 153.3703 -88.297 28.9334 33.9836 152.3164 -90.4533 -85.9997 32.3331 149.5635 57.3195 179.3401 -62.6285 -62.9751 59.0454 177.0768 178.9843 -58.9952 59.0363 58.9398 -60.938 -179.2887 -179.2853 60.8369 -57.5139 -61.362 178.7603 60.4095 -18.2854 163.8378 -143.2524 38.8708 100.7642 -77.1126 170.6845 -7.3536 77.2426 -166.28 -44.369 -44.5221 71.9552 -166.1338 -164.8159 -48.3385 73.5725 -40.9099 -162.6904 80.5345 79.5175 -42.2631 -159.0381 -160.236 77.9835 -38.7915 154.3788 -87.294 29.947 35.632 153.9592 -88.7998 -84.1787 34.1485 151.3895 58.7719 -179.6106 -61.6674 -61.4039 60.2136 178.1568 -179.4469 -57.8295 60.1137 -18.076 163.8082 -142.8593 39.0249 100.8509 -77.2649 170.8686 -7.0264 -44.4336 77.0597 -166.2804 -166.3992 -44.9058 71.7541 72.8113 -165.6954 -49.0355 -162.6033 80.599 -40.9601 -41.8002 -158.5979 79.843 78.9201 -37.8776 -159.4366 152.4866 -89.3118 27.9689 33.8359 152.0374 -90.6818 -86.4915 31.7101 148.9909 57.4427 -62.6285 179.2982 179.3229 59.2518 -58.8216 -62.6399 177.289 59.2157 -17.1873 164.835 -142.1694 39.8529 101.8732 -76.1045 170.6418 -7.3878 -43.097 78.2752 -165.1145 -163.944 -42.5717 74.0386 74.7075 -163.9202 -47.3099 -40.7956 -162.0321 81.2049 79.8651 -41.3714 -158.1345 -159.2564 79.5072 -37.2559 153.3933 -88.2039 29.1101 33.7002 152.103 -90.583 -86.1169 32.2859 149.5999 -17.8049 164.0903 -142.6317 39.2635 101.2046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.1370653616 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.2059608 0.2059598 0.1594220 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 0 554.6831999999999 AuxInfo=1/0/N:5,21,8,31,18,47,34,44,11,24,37,50,14,27,40,53,4,17,30,43,2,3,15,16,28,29,41,42;1/E:(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);/CRV:13.3,14.3,15.3,16.3,21-1,22.1,23-1,24.1,25-1,26.1,27-1,28.1;/rA:53HfOO1N4CHHCHHCHHC3OO1N4CHHCHHCHHC3OO1N4CHHCHHCHHC3OO1N4CHHCHHCHHC3/rB:s1;;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s2s3s11;s1;;s1;s17;s18;s18;s5s17;s21;s21;s17;s24;s24;s15s16s24;s1;;s1;s8s30;s31;s31;s30;s34;s34;s30;s37;s37;s28s29s37;s1;;s1;s34s43;s44;s44;s18s43;s47;s47;s43;s50;s50;s41s42s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2041135 0.2032999 0.1543985 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 72. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1296 1295 1296 1296 1296 MxSgAt= 53 MxSgA2= 53. -18.72626 -18.72625 -18.72622 -14.03620 -14.03618 -14.03612 -14.03609 -9.99314 -9.99311 -9.99310 -9.99307 -9.91796 -9.91789 -9.91788 -9.91787 -9.91739 -9.91736 -9.91735 -9.91731 -9.91715 -9.91711 -9.91706 -9.91702 -2.39436 -1.27673 -1.27670 -1.27666 -0.98930 -0.98468 -0.98466 -0.98461 -0.90713 -0.89818 -0.89815 -0.89802 -0.88412 -0.87085 -0.87083 -0.85069 -0.72303 -0.70170 -0.70169 -0.69435 -0.65564 -0.63883 -0.63881 -0.60055 -0.57865 -0.55015 -0.55012 -0.52030 -0.49657 -0.49656 -0.49445 -0.49281 -0.48320 -0.48281 -0.47144 -0.46553 -0.46552 -0.44412 -0.44411 -0.43553 -0.43159 -0.42754 -0.42754 -0.42079 -0.40535 -0.40466 -0.40147 -0.40145 -0.39990 -0.39963 -0.39253 -0.39252 -0.38446 -0.37719 -0.37717 -0.37393 -0.35769 -0.35643 -0.35641 -0.34271 -0.33093 -0.33091 -0.32901 -0.32414 -0.31997 -0.31259 -0.31255 -0.29898 -0.28359 -0.28116 -0.27447 -0.27443 -0.27346 -0.26338 -0.25913 -0.25910 -0.25487 -0.25116 -0.25010 -0.25007 -0.22818 -0.22816 -0.22791 -0.22632 -0.06015 -0.02507 -0.02501 -0.02242 -0.01151 0.00120 0.01162 0.01182 0.01183 0.02059 0.02423 0.03535 0.03796 0.03798 0.03908 0.04017 0.04475 0.04480 0.04701 0.05509 0.06089 0.06091 0.06352 0.06354 0.06377 0.06400 0.07522 0.07763 0.07763 0.08119 0.08455 0.08745 0.09000 0.09001 0.09039 0.09238 0.09240 0.10477 0.10478 0.10525 0.10672 0.12064 0.12065 0.12267 0.12572 0.13002 0.13588 0.13997 0.14364 0.14366 0.14424 0.15515 0.15518 0.15582 0.16063 0.16104 0.16105 0.16441 0.16634 0.16637 0.16803 0.18619 0.18798 0.19303 0.19568 0.19848 0.19850 0.20396 0.20397 0.21315 0.21390 0.21390 0.22008 0.22362 0.22364 0.22418 0.23543 0.23642 0.24261 0.24262 0.24567 0.24947 0.25209 0.25210 0.25368 0.25860 0.26070 0.26294 0.27223 0.27242 0.27244 0.27740 0.28192 0.28194 0.28440 0.28929 0.28929 0.28999 0.29279 0.30091 0.30093 0.30536 0.30739 0.32298 0.32300 0.32666 0.32721 0.33160 0.33393 0.33692 0.33693 0.33882 0.34854 0.34856 0.35180 0.35499 0.36364 0.37234 0.37283 0.37285 0.37679 0.37680 0.37857 0.38484 0.38484 0.38491 0.38619 0.38671 0.38835 0.38931 0.38932 0.39820 0.39913 0.39913 0.40026 0.40590 0.40968 0.41125 0.41126 0.41274 0.42004 0.42005 0.42858 0.42873 0.43248 0.43454 0.43455 0.43551 0.43871 0.43871 0.44060 0.45233 0.45736 0.45736 0.45842 0.46142 0.46143 0.46144 0.46813 0.47619 0.48091 0.48095 0.48415 0.48684 0.48684 0.49027 0.49028 0.49421 0.49705 0.49707 0.49780 0.50444 0.50841 0.51449 0.51669 0.51854 0.51856 0.52317 0.52609 0.52742 0.52743 0.53682 0.53753 0.53755 0.54259 0.54968 0.55348 0.55656 0.55657 0.56097 0.56196 0.56196 0.56959 0.58228 0.58473 0.59234 0.59236 0.59574 0.59737 0.59739 0.62151 0.62153 0.62555 0.63183 0.63507 0.63842 0.64268 0.64269 0.65086 0.65340 0.65601 0.65967 0.66451 0.66452 0.66788 0.67478 0.67481 0.67875 0.68128 0.68933 0.69299 0.69455 0.69457 0.69695 0.70949 0.70951 0.71874 0.71875 0.72078 0.72289 0.73530 0.74563 0.74565 0.74788 0.75354 0.76220 0.76221 0.76857 0.76951 0.78213 0.78440 0.78442 0.79782 0.79783 0.80530 0.81105 0.81272 0.82420 0.82422 0.82763 0.82768 0.83322 0.83720 0.83722 0.84661 0.85941 0.85942 0.86909 0.88324 0.88336 0.88560 0.88562 0.89848 0.90333 0.90334 0.91412 0.91879 0.92505 0.92621 0.92633 0.92633 0.93681 0.93684 0.94361 0.94507 0.95362 0.95449 0.95451 0.96682 0.96807 0.97350 0.97663 0.97664 0.98117 0.99738 0.99936 0.99938 0.99969 1.00283 1.01089 1.01505 1.01507 1.02031 1.02983 1.02985 1.04576 1.04578 1.04721 1.05291 1.05497 1.05499 1.05891 1.06350 1.06921 1.09641 1.09643 1.09704 1.10048 1.10378 1.10379 1.11146 1.11933 1.11934 1.12251 1.12506 1.13239 1.14030 1.14270 1.14529 1.14530 1.16012 1.17028 1.17843 1.17845 1.18647 1.18647 1.18741 1.19511 1.19513 1.19554 1.19879 1.20199 1.20200 1.20294 1.21561 1.21712 1.22371 1.23345 1.23347 1.24389 1.24390 1.24529 1.25150 1.25314 1.26501 1.26502 1.26657 1.27644 1.27644 1.27778 1.28449 1.28547 1.28548 1.29452 1.30038 1.31726 1.31727 1.32007 1.32552 1.34166 1.34276 1.34278 1.35346 1.36554 1.36583 1.36587 1.37487 1.37487 1.37518 1.38021 1.39117 1.39271 1.39272 1.39367 1.41040 1.41890 1.43029 1.43031 1.43102 1.43882 1.43883 1.44388 1.45233 1.45234 1.45829 1.47651 1.48387 1.48388 1.48932 1.49233 1.50032 1.50667 1.50937 1.51638 1.51640 1.53659 1.53940 1.53943 1.54161 1.57712 1.58331 1.58332 1.58678 1.59190 1.59191 1.60082 1.61191 1.61477 1.62499 1.62500 1.64012 1.64015 1.64410 1.65968 1.65970 1.66022 1.66061 1.66708 1.68311 1.69656 1.70238 1.70239 1.70631 1.71374 1.71375 1.72820 1.73282 1.74780 1.74781 1.75008 1.75710 1.76446 1.76451 1.77117 1.77127 1.78548 1.78818 1.79528 1.79533 1.81750 1.81754 1.83092 1.84501 1.84505 1.84614 1.85246 1.87180 1.87379 1.87380 1.87392 1.87863 1.88379 1.88379 1.88824 1.89849 1.89850 1.90157 1.93050 1.93436 1.93753 1.94491 1.94492 1.95668 1.96219 1.97322 1.97324 1.97917 1.99328 1.99685 1.99687 2.00211 2.01641 2.01692 2.01694 2.03611 2.04974 2.06285 2.06286 2.07921 2.08310 2.08312 2.08459 2.08870 2.10159 2.10160 2.10243 2.10768 2.12107 2.12318 2.12319 2.12772 2.14174 2.15249 2.15251 2.16044 2.16278 2.17351 2.17352 2.18633 2.18887 2.18889 2.19274 2.21397 2.23775 2.23871 2.23873 2.24735 2.25171 2.26008 2.26011 2.26156 2.26988 2.28323 2.29354 2.29580 2.29581 2.31347 2.31476 2.31478 2.33059 2.33774 2.33775 2.34661 2.34907 2.34908 2.35445 2.35816 2.36818 2.37547 2.38631 2.38634 2.39903 2.40825 2.41145 2.41145 2.41192 2.42644 2.42647 2.43146 2.43328 2.43969 2.45206 2.45208 2.46333 2.46335 2.46390 2.48659 2.48948 2.48950 2.49749 2.50039 2.50581 2.50582 2.51702 2.52334 2.53567 2.53568 2.53582 2.54879 2.54880 2.55327 2.57431 2.57533 2.58479 2.58482 2.59908 2.60998 2.61052 2.61870 2.61872 2.62745 2.63130 2.63606 2.64776 2.64968 2.64969 2.65285 2.65537 2.65539 2.66475 2.67868 2.68820 2.68823 2.70100 2.70201 2.70203 2.71112 2.71894 2.71897 2.73107 2.73343 2.73343 2.73631 2.74093 2.75265 2.75826 2.75896 2.76299 2.76302 2.77618 2.77621 2.78039 2.78338 2.79384 2.79385 2.80474 2.81104 2.83322 2.83322 2.83844 2.84486 2.85135 2.85298 2.85301 2.86434 2.86918 2.87575 2.87642 2.87646 2.89403 2.89404 2.90263 2.91553 2.92923 2.92925 2.94887 2.95994 2.96508 2.96509 2.97892 2.98350 2.99709 3.00467 3.00469 3.03086 3.03200 3.03318 3.03320 3.04885 3.05111 3.05279 3.05280 3.06805 3.06806 3.07368 3.08038 3.08305 3.09551 3.09553 3.10110 3.10808 3.11919 3.11923 3.14044 3.14102 3.14104 3.14786 3.15128 3.15686 3.17097 3.17417 3.17418 3.17861 3.18555 3.19364 3.19365 3.21361 3.21375 3.21375 3.21673 3.21812 3.22973 3.23190 3.23963 3.23965 3.24418 3.24592 3.24594 3.25127 3.25743 3.26018 3.27649 3.28408 3.28409 3.30357 3.30359 3.31055 3.31392 3.32459 3.32460 3.32619 3.33290 3.33754 3.34719 3.34722 3.35552 3.35555 3.35573 3.37310 3.37457 3.37616 3.37617 3.37739 3.38592 3.38594 3.39889 3.40242 3.41712 3.41713 3.42702 3.43171 3.43391 3.43393 3.44345 3.45077 3.45202 3.45203 3.45779 3.46310 3.47923 3.48021 3.48022 3.48332 3.49301 3.49304 3.49343 3.50907 3.51755 3.51756 3.52439 3.52536 3.53490 3.53601 3.53603 3.54987 3.54987 3.55908 3.57292 3.57318 3.57533 3.58517 3.58518 3.58699 3.59635 3.59834 3.61591 3.61592 3.61943 3.62827 3.62829 3.63257 3.63659 3.66447 3.66448 3.66877 3.67847 3.70158 3.70160 3.70631 3.71244 3.71248 3.73862 3.74447 3.74874 3.75920 3.75921 3.76432 3.79029 3.79381 3.81322 3.81324 3.83569 3.84118 3.84316 3.84318 3.85278 3.85281 3.86164 3.88512 3.89580 3.91049 3.91053 3.92060 3.92239 3.92240 3.93529 3.94078 3.94824 3.96556 3.96558 3.98652 3.99021 3.99761 3.99763 4.01413 4.01940 4.02671 4.02673 4.04466 4.05218 4.09489 4.09493 4.10781 4.14062 4.14066 4.15600 4.16460 4.17843 4.17845 4.19711 4.20896 4.21156 4.25398 4.25400 4.26548 4.27690 4.27693 4.28404 4.29926 4.33306 4.33842 4.33843 4.34524 4.37519 4.40097 4.40099 4.41456 4.42014 4.42720 4.42725 4.44843 4.47659 4.47794 4.49215 4.49217 4.52183 4.53987 4.53988 4.55649 4.57361 4.58205 4.58206 4.60173 4.62058 4.62059 4.62317 4.63113 4.64674 4.67968 4.67976 4.71664 4.72633 4.72867 4.72871 4.75008 4.75867 4.81702 4.81708 4.81930 4.85662 4.87876 4.88308 4.88310 4.96677 4.96681 4.98754 4.99801 5.00635 5.00647 5.01992 5.04099 5.04658 5.06438 5.06440 5.06643 5.09126 5.09129 5.09170 5.10717 5.11402 5.12839 5.12841 5.14049 5.15398 5.16115 5.16246 5.16253 5.17874 5.19330 5.20209 5.20217 5.22455 5.23731 5.23737 5.25601 5.26088 5.26525 5.26529 5.27304 5.27691 5.29217 5.33234 5.33238 5.36458 5.36654 5.37086 5.37096 5.39253 5.39254 5.39810 5.43973 5.43979 5.44023 5.44940 5.45198 5.47162 5.49414 5.49419 5.49784 5.51486 5.51494 5.53515 5.55525 5.56407 5.58294 5.58301 5.59756 5.76473 5.77072 5.77776 5.77781 5.80024 5.80907 5.81167 5.81175 5.87296 5.87299 5.88879 5.92666 5.93619 5.93932 5.94279 5.94284 5.98629 6.00884 6.00894 6.04192 6.08152 6.09605 6.09614 6.09806 6.23768 6.23769 6.24593 6.25255 6.37188 6.37926 6.37928 6.39005 6.39778 6.40699 6.40705 6.41429 6.47243 6.47356 6.47360 6.48125 6.50409 6.54709 6.54714 6.55951 6.62207 6.62212 6.64641 6.68527 6.71983 6.72528 6.72533 6.74782 6.75680 6.75684 6.76489 6.78445 6.79661 6.83312 6.83319 6.85062 6.98260 7.02318 7.02322 7.03949 7.10359 7.10968 7.10973 7.11325 7.14551 7.16584 7.16589 7.21634 7.22267 7.29395 7.29397 7.38278 22.40492 22.45003 22.45006 22.46679 22.51840 22.53820 22.54872 22.54883 22.62173 22.63547 22.65140 22.65148 23.41181 23.46633 23.46650 23.47433 32.56429 32.72656 32.72662 32.77738 42.81791 43.78582 43.78790 43.78795 43.86865 43.93427 43.93429 43.94218 44.20424 45.48473 45.48497 49.50998 253.33940 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Hf O O N C H H C H H C H H C O O N C H H C H H C H H C O O N C H H C H H C H H C O O N C H H C H H C H H C 2.007576 -0.715507 -0.628791 -0.089949 -0.140570 0.153016 0.142774 -0.124332 0.135051 0.168350 -0.153817 0.164121 0.166482 0.419662 -0.715078 -0.629028 -0.087591 -0.140477 0.152753 0.142963 -0.124546 0.134873 0.168311 -0.154158 0.164453 0.166304 0.418686 -0.714781 -0.629010 -0.087970 -0.139388 0.153243 0.142837 -0.122902 0.134534 0.167843 -0.153763 0.164100 0.166114 0.418531 -0.714898 -0.629152 -0.085829 -0.140370 0.152832 0.142943 -0.123784 0.134759 0.168216 -0.154169 0.164201 0.166390 0.417941 -0.00000 -1.0288 -8.5871 -31.9358 33.0862 -211.0843 -195.7678 -508.8298 5.7454 12.8777 -9.2426 94.1430 109.4595 -203.6025 5.7454 12.8777 -9.2426 329.5856 415.8930 -5287.9387 101.0051 140.3761 -1211.1453 264.8118 350.6501 -1131.2105 13.1946 -4814.1345 -4907.3283 -47926.1697 -81.4082 1876.5002 -322.6977 2616.3189 2950.7135 5265.7348 -1966.1609 -8184.7918 -7878.5603 985.0915 633.1271 -149.1717 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 72. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1296 1296 1296 1296 1296 MxSgAt= 53 MxSgA2= 53. 1 Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 72. 16383 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 22413312000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 360. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 156 vectors produced by pass 0 Test12= 1.16D-13 1.00D-09 XBig12= 2.83D-01 1.51D-01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.16D-13 1.00D-09 XBig12= 2.81D-01 8.19D-02. 156 vectors produced by pass 2 Test12= 1.16D-13 1.00D-09 XBig12= 6.21D-04 2.39D-03. 156 vectors produced by pass 3 Test12= 1.16D-13 1.00D-09 XBig12= 4.85D-06 1.31D-04. 156 vectors produced by pass 4 Test12= 1.16D-13 1.00D-09 XBig12= 8.38D-09 5.18D-06. 102 vectors produced by pass 5 Test12= 1.16D-13 1.00D-09 XBig12= 9.16D-12 1.68D-07. 4 vectors produced by pass 6 Test12= 1.16D-13 1.00D-09 XBig12= 5.11D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 886 with 162 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 490.245 -0.381 487.094 -1.428 -11.857 446.215 -4.04752483e-01 -3.37843993e+00 -1.25645173e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 72 8 8 7 6 1 1 6 1 1 6 1 1 6 8 8 7 6 1 1 6 1 1 6 1 1 6 8 8 7 6 1 1 6 1 1 6 1 1 6 8 8 7 6 1 1 6 1 1 6 1 1 6 -0.001408236 0.001663009 -0.000153473 0.001130653 -0.010220442 0.000465637 0.019280010 0.022837826 0.009918210 -0.016134380 0.007085044 -0.010200323 -0.001824377 -0.003534110 0.012074113 -0.005233353 -0.001630662 -0.001901971 0.001606853 0.005791281 -0.005312783 0.009613227 -0.006695351 0.006200824 0.001253168 0.004860906 -0.005956882 0.000937999 0.004892408 0.003598181 0.006437606 -0.013899879 -0.000125712 0.004166088 0.005849590 -0.003562132 -0.002498383 0.002528204 0.004321511 -0.018265504 -0.001546189 -0.013056913 -0.010648598 -0.001389276 -0.002422923 0.019966255 -0.014125641 0.019727054 0.006811090 0.012301116 -0.013980884 -0.005905866 0.004815643 0.010263545 -0.001254160 0.004602469 -0.003791269 0.006853681 -0.002634205 -0.003215117 -0.007910235 -0.007811168 0.007115727 0.006113902 -0.002598469 -0.004193250 0.003813557 0.000466379 0.004690386 -0.013346650 -0.007053990 -0.001371616 0.006425803 -0.004498334 -0.000886256 0.001518895 0.003836669 0.003866452 0.001335077 0.013521712 -0.017669271 0.010127036 -0.001784524 -0.002863081 -0.018995225 0.022378198 0.011155057 -0.007908420 -0.018990725 -0.005991168 0.006407983 0.000717859 0.011094072 0.001111776 -0.006191742 -0.001206308 -0.007025855 0.000757018 -0.003719122 0.008307951 0.010325806 0.001808643 -0.006449828 0.000283693 -0.004648324 -0.003742834 0.001955591 0.004418069 0.013169802 0.005276076 -0.005380259 -0.006689399 0.003702682 -0.002688884 -0.001175292 -0.001373566 0.005369438 -0.002331442 -0.020596716 -0.008161028 0.001233101 0.010085084 -0.003892739 -0.018271353 -0.014548491 0.021002796 0.015465556 -0.010497947 -0.006073018 0.002575163 0.008996066 0.008960195 0.005205124 0.000446607 -0.002997595 -0.001777660 -0.007522990 -0.001604612 -0.009300714 0.009162207 0.002706096 -0.001546803 -0.007304847 -0.002738726 -0.000758751 -0.002456402 0.005725747 -0.006593346 0.012045206 -0.006678856 -0.004245996 -0.006892933 0.000072686 0.002979752 -0.000033447 0.004827795 0.017395550 -0.005352302 -0.012937742 0.022837826 0.008522092 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) Closed 1 1 1 -1493.03334454811 -1493.03334455351 -0.000000005407 -1493.03334455386 -0.000000000349 -1493.03334455406 -0.000000000199 -1493.03334455414 -0.000000000076 -1493.03334455406 0.000000000073 -1493.03334455407 -0.000000000004 -1493.03334455 7 1.454443979495e+03 -1.066554750197e+04 4.121160478111e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 22413312000 LenX= 22409838506 LenY= 22408131564 Requested convergence on RMS density matrix=1.00D-09 within 250 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. Virtual orbitals will be shifted by 0.300 hartree. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) PT1153232.400S 2023-11-15T21:51:22.000+01:00 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 11 14 15 16 17 18 21 24 27 28 29 30 31 34 37 40 41 42 43 44 47 50 53 Hf O O N C C C C O O N C C C C O O N C C C C O O N C C C C 2.007576 -0.715507 -0.628791 -0.089949 0.155219 0.179069 0.176786 0.419662 -0.715078 -0.629028 -0.087591 0.155239 0.178638 0.176599 0.418686 -0.714781 -0.629010 -0.087970 0.156691 0.179476 0.176451 0.418531 -0.714898 -0.629152 -0.085829 0.155405 0.179191 0.176422 0.417941 -0.00000 -18.72924 -18.72900 -18.72796 -14.03712 -14.03702 -14.03702 -14.03627 -9.99835 -9.99801 -9.99782 -9.99645 -9.92029 -9.92009 -9.91989 -9.91968 -9.91961 -9.91957 -9.91957 -9.91953 -9.91937 -9.91926 -9.91909 -9.91857 -2.40476 -1.28506 -1.28499 -1.28456 -0.98155 -0.97720 -0.97705 -0.97631 -0.90383 -0.89427 -0.89409 -0.89347 -0.88665 -0.87603 -0.87553 -0.85721 -0.72215 -0.70241 -0.70136 -0.69525 -0.65939 -0.64253 -0.64182 -0.60056 -0.58339 -0.55073 -0.55013 -0.51869 -0.49799 -0.49741 -0.49596 -0.49388 -0.48327 -0.48251 -0.47170 -0.46614 -0.46534 -0.44366 -0.44321 -0.43516 -0.43457 -0.42694 -0.42675 -0.42081 -0.40336 -0.40210 -0.39845 -0.39791 -0.39752 -0.39659 -0.39218 -0.39166 -0.38429 -0.37554 -0.37542 -0.37066 -0.35709 -0.35598 -0.35579 -0.34000 -0.33264 -0.33253 -0.33157 -0.32345 -0.32204 -0.30959 -0.30907 -0.29502 -0.28234 -0.28188 -0.27227 -0.27182 -0.27085 -0.26120 -0.25830 -0.25720 -0.25299 -0.25092 -0.25008 -0.24943 -0.22997 -0.22950 -0.22887 -0.22807 -0.06198 -0.03175 -0.03145 -0.03086 -0.01429 -0.00032 0.00461 0.01023 0.01047 0.01997 0.02206 0.03120 0.03433 0.03499 0.03731 0.03750 0.03994 0.04224 0.04552 0.05428 0.05792 0.05835 0.06268 0.06391 0.06472 0.06498 0.07599 0.07707 0.07800 0.07957 0.08402 0.08489 0.08896 0.08979 0.08997 0.09374 0.09531 0.10313 0.10547 0.10583 0.10670 0.11902 0.12002 0.12094 0.12309 0.12770 0.13577 0.14098 0.14193 0.14239 0.14253 0.15214 0.15288 0.15375 0.15867 0.15910 0.16130 0.16207 0.16428 0.16605 0.16689 0.18575 0.18657 0.18922 0.19254 0.19362 0.19491 0.20389 0.20423 0.21095 0.21175 0.21222 0.21841 0.22058 0.22185 0.22248 0.22892 0.23554 0.24314 0.24358 0.24395 0.24773 0.25055 0.25241 0.25264 0.25581 0.25595 0.26449 0.27143 0.27214 0.27285 0.27887 0.27923 0.27979 0.28340 0.28657 0.28744 0.28912 0.29218 0.29906 0.29988 0.30219 0.30645 0.32182 0.32268 0.32319 0.32479 0.32524 0.33333 0.33356 0.33387 0.33516 0.34401 0.34483 0.34613 0.35160 0.36187 0.36654 0.36678 0.37114 0.37121 0.37286 0.37576 0.37692 0.37763 0.38165 0.38330 0.38608 0.38621 0.38679 0.38770 0.39300 0.39568 0.39670 0.39753 0.39833 0.40677 0.40792 0.40821 0.41233 0.41271 0.41391 0.42217 0.42671 0.43036 0.43126 0.43235 0.43452 0.43502 0.43569 0.43753 0.45101 0.45416 0.45487 0.45695 0.45704 0.46050 0.46239 0.46836 0.47147 0.47801 0.47915 0.47964 0.48191 0.48196 0.48709 0.48884 0.48929 0.49023 0.49272 0.49537 0.50093 0.50451 0.51180 0.51205 0.51462 0.51487 0.51560 0.52479 0.52527 0.52655 0.53005 0.53328 0.53506 0.53794 0.54418 0.55154 0.55512 0.55584 0.55668 0.55985 0.56027 0.56352 0.57536 0.58431 0.58832 0.58945 0.58967 0.59364 0.59697 0.61508 0.61730 0.62176 0.62966 0.63160 0.63777 0.63993 0.64021 0.64609 0.65304 0.65542 0.65844 0.65956 0.66044 0.66356 0.66646 0.66763 0.67366 0.67829 0.68581 0.69025 0.69191 0.69364 0.69478 0.70574 0.70804 0.71511 0.71622 0.71774 0.72175 0.72534 0.73789 0.74215 0.74342 0.74624 0.75766 0.76062 0.76299 0.77524 0.77839 0.78469 0.78650 0.79016 0.79188 0.80623 0.80688 0.81032 0.81851 0.82004 0.82061 0.82262 0.82835 0.83128 0.83587 0.84851 0.85524 0.85645 0.86037 0.87660 0.87993 0.88049 0.88223 0.89482 0.89719 0.89967 0.90231 0.91251 0.91396 0.91516 0.91597 0.91944 0.92501 0.93175 0.93358 0.93750 0.94798 0.95047 0.95445 0.95602 0.96340 0.96655 0.96867 0.97114 0.98169 0.99090 0.99244 0.99474 0.99721 0.99891 1.00908 1.01026 1.01672 1.02052 1.02412 1.03006 1.03945 1.04321 1.04494 1.04559 1.04810 1.04960 1.05606 1.05856 1.06275 1.08008 1.08728 1.09252 1.09313 1.09703 1.09938 1.10725 1.10834 1.10919 1.11183 1.11460 1.12393 1.13759 1.13856 1.13934 1.14013 1.15039 1.15928 1.16405 1.16625 1.17563 1.17700 1.17979 1.18353 1.18537 1.18698 1.19499 1.19679 1.19894 1.20016 1.20220 1.21153 1.22560 1.22821 1.22919 1.23962 1.24014 1.24196 1.24367 1.25752 1.25869 1.26003 1.26290 1.26965 1.27097 1.27530 1.27821 1.27881 1.28026 1.29331 1.29645 1.31228 1.31332 1.31847 1.32287 1.34081 1.34346 1.34471 1.34578 1.35362 1.36096 1.36465 1.36880 1.37444 1.37600 1.38296 1.38571 1.38815 1.39075 1.39360 1.40595 1.41791 1.42037 1.42157 1.42451 1.43051 1.43291 1.44147 1.44858 1.45244 1.45388 1.46841 1.47691 1.48011 1.48138 1.48751 1.49245 1.50533 1.50837 1.51230 1.51420 1.53261 1.53806 1.54084 1.54180 1.56966 1.57676 1.57897 1.58151 1.58776 1.58970 1.59718 1.60629 1.60905 1.61454 1.61776 1.62968 1.63307 1.64883 1.65192 1.65903 1.66172 1.66586 1.67217 1.67973 1.69771 1.69906 1.70260 1.70352 1.70938 1.71175 1.72186 1.73016 1.73709 1.74604 1.74767 1.74843 1.75902 1.76151 1.76465 1.77006 1.78228 1.78580 1.79006 1.79556 1.81391 1.81513 1.82110 1.83853 1.84007 1.84393 1.85037 1.85804 1.85905 1.86324 1.87087 1.87402 1.87578 1.87785 1.87996 1.89600 1.89923 1.90370 1.91436 1.92852 1.93281 1.93359 1.94453 1.94974 1.95189 1.96119 1.96400 1.97722 1.98099 1.98750 1.98877 1.99437 2.01256 2.01604 2.02223 2.03897 2.04635 2.06500 2.06891 2.06937 2.07621 2.07798 2.07900 2.08595 2.08701 2.09000 2.09236 2.09998 2.11143 2.12119 2.12277 2.12547 2.13266 2.14366 2.14419 2.14770 2.15042 2.16400 2.17083 2.17628 2.18011 2.18389 2.18596 2.21097 2.21858 2.23298 2.23377 2.24039 2.25140 2.25326 2.25590 2.25945 2.26836 2.27343 2.27713 2.28299 2.28596 2.29508 2.30203 2.30637 2.31187 2.32350 2.32515 2.33942 2.34062 2.34246 2.34459 2.34789 2.35215 2.36173 2.37844 2.37946 2.38950 2.39171 2.39318 2.39788 2.40075 2.41499 2.42223 2.43056 2.43518 2.43711 2.44371 2.44518 2.44693 2.45689 2.45975 2.46759 2.47168 2.47711 2.48378 2.48751 2.48898 2.49456 2.50024 2.51229 2.52014 2.52241 2.53405 2.53640 2.53804 2.55312 2.55527 2.56799 2.57898 2.58044 2.58128 2.59259 2.60358 2.60519 2.61072 2.61720 2.62055 2.62718 2.64415 2.64695 2.65223 2.65420 2.65530 2.65751 2.65854 2.66771 2.67040 2.68329 2.69454 2.69901 2.70901 2.71010 2.71251 2.71306 2.71786 2.72229 2.72529 2.73110 2.73738 2.74906 2.75024 2.75222 2.75360 2.75742 2.76294 2.76632 2.76856 2.77290 2.78281 2.78482 2.79003 2.80232 2.82047 2.82329 2.83076 2.83607 2.83913 2.84128 2.84349 2.84826 2.86553 2.86825 2.87008 2.87709 2.89093 2.89551 2.90249 2.91157 2.91901 2.92489 2.94194 2.95851 2.96618 2.96861 2.97235 2.98636 2.99386 2.99953 3.00372 3.01874 3.02151 3.02444 3.02522 3.02765 3.04937 3.05005 3.05166 3.05865 3.06185 3.06440 3.06963 3.07927 3.08173 3.08655 3.09533 3.10126 3.11659 3.11846 3.12311 3.13785 3.13920 3.14785 3.15642 3.15677 3.16897 3.17073 3.17195 3.17914 3.18334 3.18530 3.18960 3.19851 3.20300 3.20520 3.20939 3.21290 3.22436 3.22552 3.22870 3.23052 3.23158 3.24221 3.24731 3.25096 3.25528 3.25541 3.26192 3.26497 3.28166 3.29439 3.29969 3.29997 3.30354 3.31038 3.31959 3.32151 3.32570 3.33311 3.33415 3.34144 3.34814 3.34920 3.35268 3.36346 3.36438 3.36555 3.36762 3.37396 3.37513 3.37830 3.38909 3.39568 3.40224 3.40543 3.41279 3.41482 3.41822 3.43023 3.43672 3.43977 3.44089 3.44272 3.44786 3.46286 3.46482 3.46719 3.46916 3.47467 3.47986 3.48501 3.49288 3.49774 3.51209 3.51274 3.51578 3.52075 3.52616 3.52945 3.53112 3.54104 3.54345 3.54610 3.55389 3.56258 3.56770 3.56831 3.57332 3.57566 3.59076 3.59929 3.60152 3.60794 3.61291 3.62022 3.62307 3.62560 3.63334 3.65006 3.66532 3.66571 3.67484 3.68920 3.69090 3.71167 3.71483 3.71717 3.73354 3.74128 3.74757 3.75783 3.75909 3.76113 3.78123 3.79046 3.81596 3.81642 3.81948 3.83045 3.83230 3.84119 3.84759 3.85336 3.86413 3.89543 3.89749 3.90110 3.90922 3.91719 3.92080 3.92702 3.93238 3.93582 3.95063 3.95371 3.95549 3.97960 3.99153 3.99284 3.99362 3.99715 4.02575 4.03011 4.03399 4.04067 4.05062 4.08329 4.08789 4.09881 4.12492 4.13152 4.14740 4.14936 4.18119 4.18720 4.18978 4.19952 4.22201 4.23702 4.24342 4.24794 4.27743 4.27983 4.28615 4.30891 4.31632 4.32223 4.32609 4.32807 4.37953 4.39245 4.39559 4.40112 4.41497 4.42429 4.42717 4.43872 4.47539 4.48805 4.49028 4.49171 4.50233 4.55322 4.55945 4.57466 4.57826 4.57960 4.58444 4.61450 4.62253 4.62528 4.63618 4.63728 4.65636 4.68599 4.68869 4.72717 4.73032 4.74742 4.74794 4.76638 4.77229 4.82121 4.82633 4.82866 4.86415 4.87834 4.88397 4.88512 4.99815 5.00213 5.00298 5.01871 5.02113 5.02322 5.04371 5.04509 5.04609 5.06207 5.06234 5.06803 5.08864 5.08902 5.09033 5.10171 5.11187 5.12035 5.12083 5.13038 5.15125 5.15460 5.16257 5.16634 5.19815 5.20475 5.20792 5.21091 5.22695 5.24448 5.24895 5.25173 5.26650 5.26931 5.27465 5.28566 5.29302 5.31256 5.33895 5.34173 5.36496 5.38207 5.38435 5.38532 5.40352 5.40509 5.40739 5.42828 5.42882 5.43077 5.43494 5.44633 5.46507 5.47647 5.47736 5.47786 5.50002 5.50683 5.52724 5.53442 5.54164 5.55565 5.55726 5.57352 5.73888 5.74771 5.75610 5.76296 5.78170 5.78800 5.79020 5.79405 5.85734 5.86366 5.88596 5.92081 5.93032 5.94202 5.94280 5.94559 5.96618 5.97777 5.98476 6.01292 6.03711 6.04448 6.04631 6.04881 6.20474 6.20690 6.20976 6.21236 6.35009 6.35761 6.35848 6.36145 6.37591 6.38169 6.38405 6.39818 6.45514 6.45752 6.45776 6.46894 6.49200 6.52757 6.52929 6.54351 6.60560 6.60827 6.62202 6.66068 6.68056 6.68280 6.69399 6.71856 6.73408 6.73524 6.73588 6.75698 6.77759 6.81535 6.81828 6.83291 6.97475 6.99646 7.00021 7.01497 7.08379 7.09121 7.09314 7.09544 7.11442 7.12865 7.13004 7.19465 7.22201 7.25696 7.26022 7.33086 22.39111 22.43519 22.43859 22.45053 22.50175 22.52292 22.52676 22.53384 22.61285 22.61664 22.62242 22.62801 23.28392 23.34405 23.35167 23.35276 32.56374 32.71153 32.72564 32.76543 42.46479 43.71617 43.72401 43.74051 43.86254 43.92260 43.92739 43.93934 44.20118 45.29811 45.33477 49.43769 253.31694 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Hf O O N C H H C H H C H H C O O N C H H C H H C H H C O O N C H H C H H C H H C O O N C H H C H H C H H C 2.045353 -0.707206 -0.642906 -0.061174 -0.151300 0.157128 0.141304 -0.128071 0.133676 0.167355 -0.155607 0.168500 0.162170 0.398557 -0.704082 -0.650474 -0.061910 -0.136947 0.153296 0.141188 -0.125342 0.133226 0.166567 -0.154391 0.168120 0.160787 0.397795 -0.696317 -0.645527 -0.056680 -0.140225 0.152199 0.140970 -0.123255 0.132326 0.165665 -0.158063 0.169119 0.160297 0.399259 -0.709481 -0.644216 -0.053803 -0.150236 0.155542 0.141386 -0.132595 0.132737 0.170003 -0.151015 0.167831 0.162195 0.396271 -0.00000 -4.27647889e-01 -3.16004529e+00 -1.21404204e+01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0870 -8.0320 -30.8579 31.9046 -217.0661 -202.1442 -497.7600 7.0027 12.1504 -5.8690 88.5906 103.5125 -192.1032 7.0027 12.1504 -5.8690 337.2406 434.1673 -5190.0751 97.9248 146.8817 -1242.2183 260.4565 374.6988 -1165.5113 19.6967 -5021.6218 -5123.5434 -47052.3299 -62.5392 1919.2356 -300.4458 2750.0183 2936.8094 5458.1528 -2092.2139 -8366.5585 -8090.8131 1049.0254 613.1037 -120.1728 0 -1493.0333446 8.74E-10 2.239E-5 65.864976,76.9590312,-142.8240072,5.2063631,9.0335478,-4.3634755 C01 [X(C16H24Hf1N4O8)] -0.4276479 -3.1600453 -12.1404204 -0.000004897 0.000001453 0.000001527 -0.000027077 0.000018262 0.000004829 -0.000053048 0.000031412 0.000008581 -0.000021812 0.000004255 0.000001028 -0.000012244 0.000017014 0.000003919 -0.000001122 0.000010302 0.000002365 -0.000020727 0.000021663 0.000005591 -0.000023975 -0.000012087 -0.000002202 -0.000026915 -0.000009767 -0.000001281 -0.000035222 -0.000019653 -0.000003347 -0.000040132 0.000011411 0.000004003 -0.000045320 0.000019291 0.000005822 -0.000049474 0.000000678 0.000001591 -0.000039633 0.000022520 0.000006193 0.000005807 0.000016386 0.000002981 0.000014783 0.000042073 0.000008871 0.000004710 0.000025919 0.000006249 0.000024182 0.000022363 0.000003994 0.000022438 0.000014922 0.000002782 0.000030802 0.000034561 0.000006950 -0.000005361 0.000032277 0.000007363 0.000001883 0.000041274 0.000009364 -0.000016759 0.000039599 0.000009472 0.000006896 0.000039926 0.000008878 0.000017334 0.000049495 0.000010685 -0.000005709 0.000046975 0.000010711 0.000010048 0.000032430 0.000007334 -0.000030876 -0.000016561 -0.000002573 -0.000044058 -0.000041776 -0.000008147 -0.000002692 -0.000025769 -0.000006290 -0.000006859 -0.000022486 -0.000005083 0.000004442 -0.000014972 -0.000003487 -0.000007970 -0.000034680 -0.000007664 0.000016040 -0.000032408 -0.000007706 0.000019258 -0.000041296 -0.000009852 0.000017964 -0.000039676 -0.000009496 -0.000014129 -0.000039755 -0.000008196 -0.000018535 -0.000049093 -0.000010320 -0.000007855 -0.000046958 -0.000010352 -0.000031556 -0.000031840 -0.000006422 0.000001706 -0.000019235 -0.000004442 0.000022247 -0.000031472 -0.000008130 0.000025664 -0.000004602 -0.000002059 0.000029166 -0.000017371 -0.000004983 0.000027685 -0.000010229 -0.000003137 0.000042851 -0.000021703 -0.000006151 0.000034619 0.000011857 0.000001801 0.000047987 0.000009656 0.000000739 0.000036634 0.000019416 0.000003166 0.000032006 -0.000011540 -0.000003425 0.000044020 -0.000019324 -0.000005634 0.000035534 -0.000000681 -0.000001249 0.000017250 -0.000022459 -0.000005157 554.6831999999999 AuxInfo=1/0/N:5,21,8,31,18,47,34,44,11,24,37,50,14,27,40,53,4,17,30,43,2,3,15,16,28,29,41,42;1/E:(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);/CRV:13.3,14.3,15.3,16.3,21-1,22.1,23-1,24.1,25-1,26.1,27-1,28.1;/rA:53HfOO1N4CHHCHHCHHC3OO1N4CHHCHHCHHC3OO1N4CHHCHHCHHC3OO1N4CHHCHHCHHC3/rB:s1;;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s2s3s11;s1;;s1;s17;s18;s18;s5s17;s21;s21;s17;s24;s24;s15s16s24;s1;;s1;s8s30;s31;s31;s30;s34;s34;s30;s37;s37;s28s29s37;s1;;s1;s34s43;s44;s44;s18s43;s47;s47;s43;s50;s50;s41s42s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C3-16 MARCOF Step 5 - PBEPBE-GD3MBJ-SMD(water)_def2-TZVP-TZVPD-SDD ES64L-G16RevC.01 15-Nov-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RPBEPBE Gen Freq #P# PBEPBE/CHKBASIS # GEOM=CHECK # GUESS=READ # NOSYMM # INT=ULTRAFINE# EMPIRICALDISPERSION=GD3BJ # IOP(3/174=1000000,3/175=358940,3/177=12092,3/178=5938951) # SCRF=(SMD,SOLVENT=WATER) # CPHF=(GRID=FINEGRID) #SCF=(VSHIFT=300,NOSYM,MAXCYCLE=250) # FREQ 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 0 554.6831999999999 AuxInfo=1/0/N:5,21,8,31,18,47,34,44,11,24,37,50,14,27,40,53,4,17,30,43,2,3,15,16,28,29,41,42;1/E:(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);/CRV:13.3,14.3,15.3,16.3,21-1,22.1,23-1,24.1,25-1,26.1,27-1,28.1;/rA:53HfOO1N4CHHCHHCHHC3OO1N4CHHCHHCHHC3OO1N4CHHCHHCHHC3OO1N4CHHCHHCHHC3/rB:s1;;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s2s3s11;s1;;s1;s17;s18;s18;s5s17;s21;s21;s17;s24;s24;s15s16s24;s1;;s1;s8s30;s31;s31;s30;s34;s34;s30;s37;s37;s28s29s37;s1;;s1;s34s43;s44;s44;s18s43;s47;s47;s43;s50;s50;s41s42s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; NPROCSHARED=40 MEM=171000MB CHK=Hf-DOTA_conf0 #P # PBEPBE/CHKBASIS # GEOM=CHECK # GUESS=READ # NOSYMM # INT=ULTRAFIN 1/10=4,29=2,30=1,38=1/1,3 2/12=2,15=1,40=1/2 3/5=7,6=2,11=2,14=-4,25=1,30=1,67=1,70=32201,71=2,72=1,74=1009,75=-5,116=-2,124=41,140=1,174=1000000,175=358940,177=12092,178=5938951/1,2,3 4/5=1,9=2/1 5/5=2,7=250,10=300,38=6,53=1,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,31=1,60=4/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=1,10=1,25=1,30=1/1,2,3,16 1/10=4,30=1/3 99//99 Step 5 - PBEPBE-GD3MBJ-SMD(water)_def2-TZVP-TZVPD-SDD Redundant internal coordinates found in file. (old form). 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 53 180 16 16 14 12 1 1 12 1 1 12 1 1 12 16 16 14 12 1 1 12 1 1 12 1 1 12 16 16 14 12 1 1 12 1 1 12 1 1 12 16 16 14 12 1 1 12 1 1 12 1 1 12 179.9468000 15.9949146 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 0 0 0 2 0 1 1 0 1 1 0 1 1 0 0 0 2 0 1 1 0 1 1 0 1 1 0 0 0 2 0 1 1 0 1 1 0 1 1 0 0 0 2 0 1 1 0 1 1 0 1 1 0 1025.2800000 5.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 8 8 8 11 11 11 15 16 17 17 17 18 18 18 21 21 24 24 24 28 29 30 30 30 31 31 34 34 34 37 37 37 41 42 43 43 43 44 44 47 47 50 50 50 2 4 15 17 28 30 41 43 14 14 5 8 11 6 7 21 9 10 31 12 13 14 27 27 18 21 24 19 20 47 22 23 25 26 27 40 40 31 34 37 32 33 35 36 44 38 39 40 53 53 44 47 50 45 46 48 49 51 52 53 2.1465 2.4629 2.1736 2.4519 2.1481 2.4634 2.1484 2.462 1.3014 1.2413 1.4904 1.4885 1.4816 1.096 1.1024 1.5072 1.1022 1.0965 1.5097 1.1006 1.099 1.5184 1.2982 1.2427 1.4914 1.4883 1.4821 1.0966 1.1024 1.5101 1.1024 1.0969 1.1007 1.099 1.5156 1.3002 1.2416 1.4891 1.4873 1.4836 1.097 1.1025 1.1025 1.0967 1.5069 1.1007 1.0989 1.5169 1.3017 1.2413 1.4898 1.4887 1.4807 1.0963 1.1023 1.1024 1.0963 1.1007 1.0987 1.518 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 2 2 2 2 2 2 2 4 4 4 4 4 4 15 15 15 15 15 17 17 17 17 28 28 28 30 30 41 1 1 1 1 5 5 8 4 4 4 6 6 7 4 4 4 9 9 10 4 4 4 12 12 13 2 2 3 1 1 1 1 18 18 21 17 17 17 19 19 20 5 5 5 17 17 22 17 17 17 25 25 26 15 15 16 1 1 1 1 31 31 34 8 8 8 30 30 32 30 30 30 35 35 36 30 30 30 38 38 39 28 28 29 1 1 1 1 44 44 47 34 34 34 43 43 45 18 18 18 43 43 48 43 43 43 51 51 52 41 41 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 15 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 28 30 30 30 30 30 30 31 31 31 31 31 31 34 34 34 34 34 34 37 37 37 37 37 37 40 40 40 41 43 43 43 43 43 43 44 44 44 44 44 44 47 47 47 47 47 47 50 50 50 50 50 50 53 53 53 4 15 17 28 30 41 43 15 17 28 30 41 43 17 28 30 41 43 28 30 41 43 30 41 43 41 43 43 14 5 8 11 8 11 11 6 7 21 7 21 21 9 10 31 10 31 31 12 13 14 13 14 14 3 11 11 27 18 21 24 21 24 24 19 20 47 20 47 47 17 22 23 22 23 23 25 26 27 26 27 27 16 24 24 40 31 34 37 34 37 37 30 32 33 32 33 33 35 36 44 36 44 44 38 39 40 39 40 40 29 37 37 53 44 47 50 47 50 50 43 45 46 45 46 46 43 48 49 48 49 49 51 52 53 52 53 53 42 50 50 71.3062 79.831 75.7263 78.8835 137.6502 127.2435 144.1701 137.2547 72.2921 75.0973 72.4871 143.4336 113.8973 70.4468 129.6519 142.5154 79.3002 73.7815 143.5855 112.8267 137.977 72.8759 71.1883 78.4194 136.8781 75.3882 72.1041 71.0812 124.8999 109.9577 110.6734 106.8493 108.4647 110.1125 110.7834 108.1938 109.6185 111.4425 107.2152 110.4481 109.8158 110.2936 108.5121 110.3441 106.8827 109.7943 110.9495 111.1878 108.9392 112.8477 107.5326 110.2163 105.8321 123.8443 115.8807 120.2381 124.9863 109.1244 111.3143 107.8242 109.0162 109.7325 109.8092 107.9507 109.5609 111.7559 107.246 110.4196 109.7866 110.5265 109.9198 110.7482 110.3275 108.2389 107.0068 111.1243 108.9112 112.4342 107.5732 110.486 106.0556 124.0632 115.5098 120.3978 125.1636 109.3353 111.2528 107.067 109.2472 109.8989 110.0123 111.4171 110.5672 109.8355 107.813 109.7056 107.3986 110.3077 108.3783 110.3644 106.9675 109.9069 110.8499 111.0989 108.8808 112.9951 107.4985 110.245 105.8317 123.909 115.8109 120.2467 124.8896 110.1256 110.4256 107.0449 108.3072 110.0918 110.8516 111.5872 110.2648 109.9179 108.0386 109.6372 107.2816 110.3197 109.6268 111.1513 110.2683 108.5293 106.884 111.1959 108.8994 112.6557 107.6058 110.2052 106.0134 123.8316 115.8661 120.273 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 4 15 17 28 30 41 43 2 2 2 15 15 15 17 17 17 28 28 28 30 30 30 41 41 41 43 43 43 2 4 17 28 30 41 43 2 2 2 4 4 4 15 15 15 28 28 28 30 30 30 41 41 41 43 43 43 2 4 15 17 30 41 43 2 2 2 4 4 4 15 15 15 17 17 17 28 28 28 41 41 41 43 43 43 2 4 15 17 28 30 43 2 2 2 4 4 4 15 15 15 17 17 17 28 28 28 30 30 30 41 41 41 1 1 1 1 1 8 8 8 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 5 5 5 8 8 8 4 4 4 6 6 6 7 7 7 4 4 4 9 9 9 10 10 10 4 4 12 12 13 13 1 1 1 1 1 21 21 21 24 24 24 1 1 1 18 18 18 24 24 24 1 1 1 18 18 18 21 21 21 17 17 17 19 19 19 20 20 20 17 17 25 25 26 26 1 1 1 1 1 34 34 34 37 37 37 1 1 1 31 31 31 37 37 37 1 1 1 31 31 31 34 34 34 30 30 30 35 35 35 36 36 36 30 30 38 38 39 39 1 1 1 1 1 47 47 47 50 50 50 1 1 1 44 44 44 50 50 50 1 1 1 44 44 44 47 47 47 43 43 51 51 52 52 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 24 24 24 24 24 24 28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 41 41 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 50 50 50 50 50 50 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 41 41 41 41 41 41 41 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 14 14 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 31 31 31 31 31 31 31 31 31 14 14 14 14 14 14 27 27 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 47 47 47 47 47 47 47 47 47 27 27 27 27 27 27 40 40 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 44 44 44 44 44 44 44 44 44 40 40 40 40 40 40 53 53 44 44 44 44 44 44 44 44 44 47 47 47 47 47 47 47 47 47 50 50 50 50 50 50 50 50 50 53 53 53 53 53 53 14 14 14 14 14 14 14 5 8 11 5 8 11 5 8 11 5 8 11 5 8 11 5 8 11 5 8 11 27 27 27 27 27 27 27 18 21 24 18 21 24 18 21 24 18 21 24 18 21 24 18 21 24 18 21 24 40 40 40 40 40 40 40 31 34 37 31 34 37 31 34 37 31 34 37 31 34 37 31 34 37 31 34 37 53 53 53 53 53 53 53 44 47 50 44 47 50 44 47 50 44 47 50 44 47 50 44 47 50 44 47 50 3 11 6 7 21 6 7 21 6 7 21 9 10 31 9 10 31 9 10 31 12 13 14 12 13 14 12 13 14 17 22 23 17 22 23 17 22 23 30 32 33 30 32 33 30 32 33 2 3 2 3 2 3 16 24 19 20 47 19 20 47 19 20 47 5 22 23 5 22 23 5 22 23 25 26 27 25 26 27 25 26 27 43 48 49 43 48 49 43 48 49 15 16 15 16 15 16 29 37 8 32 33 8 32 33 8 32 33 35 36 44 35 36 44 35 36 44 38 39 40 38 39 40 38 39 40 43 45 46 43 45 46 43 45 46 28 29 28 29 28 29 42 50 34 45 46 34 45 46 34 45 46 18 48 49 18 48 49 18 48 49 51 52 53 51 52 53 51 52 53 41 42 41 42 41 42 17.4449 165.4767 93.2482 -60.4205 -15.1201 -126.4433 122.6297 95.7768 -144.4102 -23.7099 45.6209 165.4339 -73.8658 15.2853 135.0983 -104.2014 178.8513 -61.3357 59.3646 -106.5707 13.2423 133.9427 -136.1784 -16.3654 104.3349 -46.0592 73.7538 -165.5459 -59.8232 -12.186 18.5164 -126.0526 120.8375 168.9048 95.6837 178.5675 -61.069 59.4328 -106.8552 13.5083 134.0101 94.4777 -145.1588 -24.657 -134.278 -13.9145 106.5873 -45.3529 75.0107 -164.4876 47.9852 168.3488 -71.1494 16.0565 136.4201 -103.0781 167.1034 93.705 -126.259 120.7058 17.4917 -60.8406 -15.5084 48.4257 169.1771 -70.5899 16.1062 136.8575 -102.9095 -132.5396 -11.7882 108.4448 -45.2824 75.4689 -164.2981 95.8876 -143.3611 -23.1281 178.3975 -60.8511 59.3819 -107.1428 13.6085 133.8416 -126.4509 123.1162 -58.1265 -14.0554 167.3158 93.9787 18.2397 -136.3265 -16.7587 104.0022 -45.4779 74.0899 -165.1493 179.4785 -60.9537 59.8071 -106.4896 13.0782 133.839 48.0542 167.622 -71.6171 15.2507 134.8185 -104.4207 95.4886 -144.9436 -24.1828 171.3763 -6.4152 78.6581 -164.7337 -42.9545 -42.489 74.1193 -164.1016 -163.8659 -47.2576 74.5216 -162.6709 80.5633 -41.1919 -41.9661 -158.7319 79.5129 78.9972 -37.7686 -159.5238 153.3703 -88.297 28.9334 33.9836 152.3164 -90.4533 -85.9997 32.3331 149.5635 57.3195 179.3401 -62.6285 -62.9751 59.0454 177.0768 178.9843 -58.9952 59.0363 58.9398 -60.938 -179.2887 -179.2853 60.8369 -57.5139 -61.362 178.7603 60.4095 -18.2854 163.8378 -143.2524 38.8708 100.7642 -77.1126 170.6845 -7.3536 77.2426 -166.28 -44.369 -44.5221 71.9552 -166.1338 -164.8159 -48.3385 73.5725 -40.9099 -162.6904 80.5345 79.5175 -42.2631 -159.0381 -160.236 77.9835 -38.7915 154.3788 -87.294 29.947 35.632 153.9592 -88.7998 -84.1787 34.1485 151.3895 58.7719 -179.6106 -61.6674 -61.4039 60.2136 178.1568 -179.4469 -57.8295 60.1137 -18.076 163.8082 -142.8593 39.0249 100.8509 -77.2649 170.8686 -7.0264 -44.4336 77.0597 -166.2804 -166.3992 -44.9058 71.7541 72.8113 -165.6954 -49.0355 -162.6033 80.599 -40.9601 -41.8002 -158.5979 79.843 78.9201 -37.8776 -159.4366 152.4866 -89.3118 27.9689 33.8359 152.0374 -90.6818 -86.4915 31.7101 148.9909 57.4427 -62.6285 179.2982 179.3229 59.2518 -58.8216 -62.6399 177.289 59.2157 -17.1873 164.835 -142.1694 39.8529 101.8732 -76.1045 170.6418 -7.3878 -43.097 78.2752 -165.1145 -163.944 -42.5717 74.0386 74.7075 -163.9202 -47.3099 -40.7956 -162.0321 81.2049 79.8651 -41.3714 -158.1345 -159.2564 79.5072 -37.2559 153.3933 -88.2039 29.1101 33.7002 152.103 -90.583 -86.1169 32.2859 149.5999 -17.8049 164.0903 -142.6317 39.2635 101.2046 -76.9002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00145 0.00163 0.00175 0.00183 0.00231 0.00427 0.00518 0.00522 0.00591 0.00663 0.00774 0.00815 0.00871 0.01063 0.01388 0.01426 0.01701 0.01767 0.01871 0.02149 0.02257 0.02275 0.02388 0.02447 0.02488 0.02525 0.02578 0.02708 0.02814 0.02945 0.03049 0.03096 0.03250 0.03442 0.03489 0.03546 0.03572 0.03608 0.03636 0.03648 0.03681 0.03755 0.03797 0.03821 0.03858 0.04020 0.04138 0.04256 0.04309 0.04340 0.04399 0.04561 0.04683 0.04755 0.04839 0.05121 0.05284 0.05310 0.05349 0.05640 0.06596 0.06740 0.06841 0.06864 0.06909 0.06985 0.07071 0.07108 0.07236 0.07383 0.07751 0.07835 0.07853 0.07919 0.07936 0.08060 0.08540 0.08687 0.09642 0.09775 0.09819 0.09874 0.09982 0.10234 0.10273 0.10303 0.10414 0.11286 0.11617 0.13910 0.14045 0.14425 0.14545 0.18628 0.18639 0.18725 0.18935 0.20406 0.20472 0.20605 0.20926 0.22756 0.23501 0.23564 0.23833 0.23962 0.24099 0.24338 0.24536 0.24615 0.24729 0.24879 0.26049 0.26351 0.26480 0.26721 0.27435 0.28437 0.28467 0.28782 0.29096 0.31641 0.31646 0.31676 0.31767 0.31793 0.31811 0.31835 0.31924 0.32129 0.32184 0.32194 0.32231 0.32755 0.32790 0.32804 0.32919 0.32940 0.32984 0.33049 0.33085 0.33168 0.33212 0.33254 0.33374 0.39153 0.39270 0.39572 0.39970 0.69434 0.69689 0.69729 0.70050 Angle between quadratic step and forces= 64.18 degrees. 1 2 0.00000508 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 4.05621 4.65422 4.10746 4.63336 4.05937 4.65521 4.05981 4.65249 2.45936 2.34563 2.81650 2.81280 2.79982 2.07107 2.08328 2.84812 2.08286 2.07208 2.85292 2.07987 2.07676 2.86943 2.45328 2.34828 2.81825 2.81254 2.80070 2.07220 2.08327 2.85376 2.08320 2.07276 2.08009 2.07684 2.86405 2.45709 2.34621 2.81407 2.81058 2.80353 2.07308 2.08338 2.08339 2.07250 2.84761 2.08007 2.07660 2.86652 2.45978 2.34566 2.81536 2.81321 2.79806 2.07174 2.08308 2.08319 2.07171 2.07994 2.07626 2.86865 1.24453 1.39331 1.32167 1.37678 2.40245 2.22082 2.51624 2.39555 1.26173 1.31069 1.26514 2.50339 1.98788 1.22953 2.26285 2.48736 1.38405 1.28773 2.50604 1.96920 2.40815 1.27192 1.24247 1.36868 2.38897 1.31577 1.25845 1.24060 2.17991 1.91912 1.93161 1.86487 1.89307 1.92183 1.93353 1.88834 1.91320 1.94504 1.87126 1.92768 1.91665 1.92499 1.89389 1.92587 1.86545 1.91627 1.93643 1.94059 1.90135 1.96956 1.87680 1.92364 1.84712 2.16149 2.02250 2.09855 2.18142 1.90458 1.94280 1.88189 1.90269 1.91519 1.91653 1.88409 1.91220 1.95051 1.87180 1.92719 1.91614 1.92905 1.91846 1.93292 1.92558 1.88913 1.86762 1.93948 1.90086 1.96235 1.87751 1.92834 1.85102 2.16531 2.01603 2.10134 2.18452 1.90826 1.94173 1.86867 1.90672 1.91810 1.92008 1.94460 1.92976 1.91699 1.88169 1.91472 1.87446 1.92523 1.89156 1.92622 1.86693 1.91824 1.93470 1.93904 1.90033 1.97214 1.87620 1.92414 1.84711 2.16262 2.02128 2.09870 2.17973 1.92205 1.92729 1.86829 1.89032 1.92146 1.93473 1.94756 1.92448 1.91843 1.88563 1.91353 1.87242 1.92544 1.91335 1.93996 1.92454 1.89419 1.86548 1.94073 1.90065 1.96621 1.87808 1.92344 1.85028 2.16127 2.02225 2.09916 0.30447 2.88811 1.62749 -1.05454 -0.26389 -2.20685 2.14029 1.67162 -2.52043 -0.41382 0.79623 2.88737 -1.28920 0.26678 2.35791 -1.81866 3.12154 -1.07051 1.03611 -1.86001 0.23112 2.33774 -2.37676 -0.28563 1.82099 -0.80388 1.28725 -2.88932 -1.04411 -0.21268 0.32317 -2.20003 2.10901 2.94795 1.67000 3.11659 -1.06585 1.03730 -1.86498 0.23576 2.33892 1.64895 -2.53350 -0.43035 -2.34359 -0.24285 1.86030 -0.79156 1.30918 -2.87085 0.83750 2.93824 -1.24179 0.28024 2.38098 -1.79905 2.91650 1.63546 -2.20363 2.10671 0.30529 -1.06187 -0.27067 0.84519 2.95270 -1.23203 0.28111 2.38861 -1.79611 -2.31325 -0.20574 1.89272 -0.79033 1.31718 -2.86754 1.67355 -2.50212 -0.40366 3.11362 -1.06205 1.03641 -1.86999 0.23751 2.33598 -2.20699 2.14878 -1.01450 -0.24531 2.92021 1.64024 0.31834 -2.37935 -0.29249 1.81518 -0.79374 1.29311 -2.88240 3.13249 -1.06384 1.04383 -1.85859 0.22826 2.33593 0.83870 2.92556 -1.24995 0.26617 2.35303 -1.82248 1.66659 -2.52974 -0.42207 2.99108 -0.11197 1.37284 -2.87515 -0.74970 -0.74157 1.29363 -2.86411 -2.86000 -0.82480 1.30065 -2.83914 1.40610 -0.71893 -0.73245 -2.77039 1.38776 1.37876 -0.65919 -2.78422 2.67682 -1.54107 0.50498 0.59313 2.65842 -1.57871 -1.50098 0.56432 2.61038 1.00041 3.13007 -1.09307 -1.09912 1.03054 3.09057 3.12387 -1.02966 1.03038 1.02869 -1.06357 -3.12918 -3.12912 1.06180 -1.00381 -1.07097 3.11995 1.05434 -0.31914 2.85951 -2.50023 0.67842 1.75867 -1.34587 2.97901 -0.12835 1.34814 -2.90213 -0.77439 -0.77706 1.25586 -2.89958 -2.87658 -0.84367 1.28408 -0.71401 -2.83948 1.40559 1.38784 -0.73763 -2.77574 -2.79665 1.36107 -0.67704 2.69442 -1.52357 0.52267 0.62190 2.68710 -1.54985 -1.46920 0.59600 2.64225 1.02576 -3.13480 -1.07630 -1.07170 1.05093 3.10942 -3.13194 -1.00932 1.04918 -0.31549 2.85899 -2.49337 0.68111 1.76018 -1.34853 2.98222 -0.12263 -0.77551 1.34495 -2.90214 -2.90421 -0.78375 1.25234 1.27080 -2.89193 -0.85583 -2.83796 1.40672 -0.71489 -0.72955 -2.76806 1.39352 1.37742 -0.66109 -2.78269 2.66139 -1.55879 0.48815 0.59055 2.65355 -1.58270 -1.50956 0.55345 2.60038 1.00256 -1.09307 3.12934 3.12978 1.03414 -1.02663 -1.09327 3.09428 1.03351 -0.29997 2.87691 -2.48132 0.69556 1.77802 -1.32827 2.97826 -0.12894 -0.75219 1.36616 -2.88179 -2.86136 -0.74302 1.29222 1.30389 -2.86095 -0.82571 -0.71202 -2.82799 1.41729 1.39391 -0.72207 -2.75997 -2.77955 1.38766 -0.65024 2.67722 -1.53945 0.50807 0.58818 2.65470 -1.58097 -1.50302 0.56350 2.61101 -0.31075 2.86392 -2.48939 0.68528 1.76635 -1.34216 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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1.40609 -0.71894 -0.73245 -2.77039 1.38776 1.37877 -0.65918 -2.78421 2.67683 -1.54106 0.50500 0.59314 2.65844 -1.57869 -1.50097 0.56433 2.61038 1.00041 3.13007 -1.09308 -1.09913 1.03053 3.09057 3.12386 -1.02966 1.03037 1.02870 -1.06356 -3.12917 -3.12912 1.06181 -1.00380 -1.07096 3.11996 1.05435 -0.31915 2.85950 -2.50024 0.67841 1.75865 -1.34588 2.97901 -0.12834 1.34814 -2.90213 -0.77438 -0.77706 1.25585 -2.89958 -2.87658 -0.84366 1.28409 -0.71402 -2.83949 1.40559 1.38784 -0.73763 -2.77574 -2.79665 1.36106 -0.67704 2.69442 -1.52356 0.52268 0.62189 2.68709 -1.54985 -1.46919 0.59601 2.64225 1.02576 -3.13480 -1.07631 -1.07170 1.05092 3.10942 -3.13195 -1.00932 1.04918 -0.31549 2.85899 -2.49337 0.68111 1.76017 -1.34853 2.98224 -0.12261 -0.77551 1.34494 -2.90214 -2.90421 -0.78376 1.25234 1.27079 -2.89194 -0.85584 -2.83797 1.40671 -0.71489 -0.72956 -2.76806 1.39352 1.37742 -0.66109 -2.78270 2.66140 -1.55878 0.48815 0.59055 2.65356 -1.58269 -1.50955 0.55345 2.60038 1.00257 -1.09307 3.12935 3.12978 1.03414 -1.02663 -1.09327 3.09428 1.03351 -0.29999 2.87690 -2.48135 0.69555 1.77800 -1.32829 2.97827 -0.12893 -0.75218 1.36616 -2.88179 -2.86136 -0.74302 1.29222 1.30389 -2.86095 -0.82571 -0.71202 -2.82799 1.41729 1.39391 -0.72206 -2.75996 -2.77955 1.38766 -0.65024 2.67722 -1.53944 0.50807 0.58819 2.65470 -1.58097 -1.50302 0.56350 2.61102 -0.31077 2.86391 -2.48940 0.68527 1.76634 -1.34217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000028 0.000005 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.055082e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 8 8 8 11 11 11 15 16 17 17 17 18 18 18 21 21 24 24 24 28 29 30 30 30 31 31 34 34 34 37 37 37 41 42 43 43 43 44 44 47 47 50 50 50 2 4 15 17 28 30 41 43 14 14 5 8 11 6 7 21 9 10 31 12 13 14 27 27 18 21 24 19 20 47 22 23 25 26 27 40 40 31 34 37 32 33 35 36 44 38 39 40 53 53 44 47 50 45 46 48 49 51 52 53 2.1465 2.4629 2.1736 2.4519 2.1481 2.4634 2.1484 2.462 1.3014 1.2413 1.4904 1.4885 1.4816 1.096 1.1024 1.5072 1.1022 1.0965 1.5097 1.1006 1.099 1.5184 1.2982 1.2427 1.4914 1.4883 1.4821 1.0966 1.1024 1.5101 1.1024 1.0969 1.1007 1.099 1.5156 1.3002 1.2416 1.4891 1.4873 1.4836 1.097 1.1025 1.1025 1.0967 1.5069 1.1007 1.0989 1.5169 1.3017 1.2413 1.4898 1.4887 1.4807 1.0963 1.1023 1.1024 1.0963 1.1007 1.0987 1.518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 2 2 2 2 2 2 2 4 4 4 4 4 4 15 15 15 15 15 17 17 17 17 28 28 28 30 30 41 1 1 1 1 5 5 8 4 4 4 6 6 7 4 4 4 9 9 10 4 4 4 12 12 13 2 2 3 1 1 1 1 18 18 21 17 17 17 19 19 20 5 5 5 17 17 22 17 17 17 25 25 26 15 15 16 1 1 1 1 31 31 34 8 8 8 30 30 32 30 30 30 35 35 36 30 30 30 38 38 39 28 28 29 1 1 1 1 44 44 47 34 34 34 43 43 45 18 18 18 43 43 48 43 43 43 51 51 52 41 41 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 15 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 28 30 30 30 30 30 30 31 31 31 31 31 31 34 34 34 34 34 34 37 37 37 37 37 37 40 40 40 41 43 43 43 43 43 43 44 44 44 44 44 44 47 47 47 47 47 47 50 50 50 50 50 50 53 53 53 4 15 17 28 30 41 43 15 17 28 30 41 43 17 28 30 41 43 28 30 41 43 30 41 43 41 43 43 14 5 8 11 8 11 11 6 7 21 7 21 21 9 10 31 10 31 31 12 13 14 13 14 14 3 11 11 27 18 21 24 21 24 24 19 20 47 20 47 47 17 22 23 22 23 23 25 26 27 26 27 27 16 24 24 40 31 34 37 34 37 37 30 32 33 32 33 33 35 36 44 36 44 44 38 39 40 39 40 40 29 37 37 53 44 47 50 47 50 50 43 45 46 45 46 46 43 48 49 48 49 49 51 52 53 52 53 53 42 50 50 71.3062 79.831 75.7263 78.8835 137.6502 127.2435 144.1701 137.2547 72.2921 75.0973 72.4871 143.4336 113.8973 70.4468 129.6519 142.5154 79.3002 73.7815 143.5855 112.8267 137.977 72.8759 71.1883 78.4194 136.8781 75.3882 72.1041 71.0812 124.8999 109.9577 110.6734 106.8493 108.4647 110.1125 110.7834 108.1938 109.6185 111.4425 107.2152 110.4481 109.8158 110.2936 108.5121 110.3441 106.8827 109.7943 110.9495 111.1878 108.9392 112.8477 107.5326 110.2163 105.8321 123.8443 115.8807 120.2381 124.9863 109.1244 111.3143 107.8242 109.0162 109.7325 109.8092 107.9507 109.5609 111.7559 107.246 110.4196 109.7866 110.5265 109.9198 110.7482 110.3275 108.2389 107.0068 111.1243 108.9112 112.4342 107.5732 110.486 106.0556 124.0632 115.5098 120.3978 125.1636 109.3353 111.2528 107.067 109.2472 109.8989 110.0123 111.4171 110.5672 109.8355 107.813 109.7056 107.3986 110.3077 108.3783 110.3644 106.9675 109.9069 110.8499 111.0989 108.8808 112.9951 107.4985 110.245 105.8317 123.909 115.8109 120.2467 124.8896 110.1256 110.4256 107.0449 108.3072 110.0918 110.8516 111.5872 110.2648 109.9179 108.0386 109.6372 107.2816 110.3197 109.6268 111.1513 110.2683 108.5293 106.884 111.1959 108.8994 112.6557 107.6058 110.2052 106.0134 123.8316 115.8661 120.273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 4 15 17 28 30 41 43 2 2 2 15 15 15 17 17 17 28 28 28 30 30 30 41 41 41 43 43 43 2 4 17 28 30 41 43 2 2 2 4 4 4 15 15 15 28 28 28 30 30 30 41 41 41 43 43 43 2 4 15 17 30 41 43 2 2 2 4 4 4 15 15 15 17 17 17 28 28 28 41 41 41 43 43 43 2 4 15 17 28 30 43 2 2 2 4 4 4 15 15 15 17 17 17 28 28 28 30 30 30 41 41 41 1 1 1 1 1 8 8 8 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 5 5 5 8 8 8 4 4 4 6 6 6 7 7 7 4 4 4 9 9 9 10 10 10 4 4 12 12 13 13 1 1 1 1 1 21 21 21 24 24 24 1 1 1 18 18 18 24 24 24 1 1 1 18 18 18 21 21 21 17 17 17 19 19 19 20 20 20 17 17 25 25 26 26 1 1 1 1 1 34 34 34 37 37 37 1 1 1 31 31 31 37 37 37 1 1 1 31 31 31 34 34 34 30 30 30 35 35 35 36 36 36 30 30 38 38 39 39 1 1 1 1 1 47 47 47 50 50 50 1 1 1 44 44 44 50 50 50 1 1 1 44 44 44 47 47 47 43 43 51 51 52 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 24 24 24 24 24 24 28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 41 41 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 50 50 50 50 50 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 41 41 41 41 41 41 41 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 14 14 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 31 31 31 31 31 31 31 31 31 14 14 14 14 14 14 27 27 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 47 47 47 47 47 47 47 47 47 27 27 27 27 27 27 40 40 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 44 44 44 44 44 44 44 44 44 40 40 40 40 40 40 53 53 44 44 44 44 44 44 44 44 44 47 47 47 47 47 47 47 47 47 50 50 50 50 50 50 50 50 50 53 53 53 53 53 14 14 14 14 14 14 14 5 8 11 5 8 11 5 8 11 5 8 11 5 8 11 5 8 11 5 8 11 27 27 27 27 27 27 27 18 21 24 18 21 24 18 21 24 18 21 24 18 21 24 18 21 24 18 21 24 40 40 40 40 40 40 40 31 34 37 31 34 37 31 34 37 31 34 37 31 34 37 31 34 37 31 34 37 53 53 53 53 53 53 53 44 47 50 44 47 50 44 47 50 44 47 50 44 47 50 44 47 50 44 47 50 3 11 6 7 21 6 7 21 6 7 21 9 10 31 9 10 31 9 10 31 12 13 14 12 13 14 12 13 14 17 22 23 17 22 23 17 22 23 30 32 33 30 32 33 30 32 33 2 3 2 3 2 3 16 24 19 20 47 19 20 47 19 20 47 5 22 23 5 22 23 5 22 23 25 26 27 25 26 27 25 26 27 43 48 49 43 48 49 43 48 49 15 16 15 16 15 16 29 37 8 32 33 8 32 33 8 32 33 35 36 44 35 36 44 35 36 44 38 39 40 38 39 40 38 39 40 43 45 46 43 45 46 43 45 46 28 29 28 29 28 29 42 50 34 45 46 34 45 46 34 45 46 18 48 49 18 48 49 18 48 49 51 52 53 51 52 53 51 52 53 41 42 41 42 41 17.4449 165.4767 93.2482 -60.4205 -15.1201 -126.4433 122.6297 95.7768 -144.4102 -23.7099 45.6209 165.4339 -73.8658 15.2853 135.0983 -104.2014 178.8513 -61.3357 59.3646 -106.5707 13.2423 133.9427 -136.1784 -16.3654 104.3349 -46.0592 73.7538 -165.5459 -59.8232 -12.186 18.5164 -126.0526 120.8375 168.9048 95.6837 178.5675 -61.069 59.4328 -106.8552 13.5083 134.0101 94.4777 -145.1588 -24.657 -134.278 -13.9145 106.5873 -45.3529 75.0107 -164.4876 47.9852 168.3488 -71.1494 16.0565 136.4201 -103.0781 167.1034 93.705 -126.259 120.7058 17.4917 -60.8406 -15.5084 48.4257 169.1771 -70.5899 16.1062 136.8575 -102.9095 -132.5396 -11.7882 108.4448 -45.2824 75.4689 -164.2981 95.8876 -143.3611 -23.1281 178.3975 -60.8511 59.3819 -107.1428 13.6085 133.8416 -126.4509 123.1162 -58.1265 -14.0554 167.3158 93.9787 18.2397 -136.3265 -16.7587 104.0022 -45.4779 74.0899 -165.1493 179.4785 -60.9537 59.8071 -106.4896 13.0782 133.839 48.0542 167.622 -71.6171 15.2507 134.8185 -104.4207 95.4886 -144.9436 -24.1828 171.3763 -6.4152 78.6581 -164.7337 -42.9545 -42.489 74.1193 -164.1016 -163.8659 -47.2576 74.5216 -162.6709 80.5633 -41.1919 -41.9661 -158.7319 79.5129 78.9972 -37.7686 -159.5238 153.3703 -88.297 28.9334 33.9836 152.3164 -90.4533 -85.9997 32.3331 149.5635 57.3195 179.3401 -62.6285 -62.9751 59.0454 177.0768 178.9843 -58.9952 59.0363 58.9398 -60.938 -179.2887 -179.2853 60.8369 -57.5139 -61.362 178.7603 60.4095 -18.2854 163.8378 -143.2524 38.8708 100.7642 -77.1126 170.6845 -7.3536 77.2426 -166.28 -44.369 -44.5221 71.9552 -166.1338 -164.8159 -48.3385 73.5725 -40.9099 -162.6904 80.5345 79.5175 -42.2631 -159.0381 -160.236 77.9835 -38.7915 154.3788 -87.294 29.947 35.632 153.9592 -88.7998 -84.1787 34.1485 151.3895 58.7719 -179.6106 -61.6674 -61.4039 60.2136 178.1568 -179.4469 -57.8295 60.1137 -18.076 163.8082 -142.8593 39.0249 100.8509 -77.2649 170.8686 -7.0264 -44.4336 77.0597 -166.2804 -166.3992 -44.9058 71.7541 72.8113 -165.6954 -49.0355 -162.6033 80.599 -40.9601 -41.8002 -158.5979 79.843 78.9201 -37.8776 -159.4366 152.4866 -89.3118 27.9689 33.8359 152.0374 -90.6818 -86.4915 31.7101 148.9909 57.4427 -62.6285 179.2982 179.3229 59.2518 -58.8216 -62.6399 177.289 59.2157 -17.1873 164.835 -142.1694 39.8529 101.8732 -76.1045 170.6418 -7.3878 -43.097 78.2752 -165.1145 -163.944 -42.5717 74.0386 74.7075 -163.9202 -47.3099 -40.7956 -162.0321 81.2049 79.8651 -41.3714 -158.1345 -159.2564 79.5072 -37.2559 153.3933 -88.2039 29.1101 33.7002 152.103 -90.583 -86.1169 32.2859 149.5999 -17.8049 164.0903 -142.6317 39.2635 101.2046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.1357597466 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.2041135 0.2032999 0.1543985 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 72. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1296 1296 1296 1296 1296 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 1 1 -1493.03334455360 -1493.03334455 1 1.454443978807e+03 -1.066554750147e+04 4.121160478301e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 22413312000 LenX= 22409838506 LenY= 22408131564 Requested convergence on RMS density matrix=1.00D-08 within 250 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.300 hartree. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 72. 24300 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 22413312000 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 360. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. Defaulting to unpruned grid for atomic number 72. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.16D-13 1.00D-09 XBig12= 3.32D+02 3.65D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.16D-13 1.00D-09 XBig12= 8.42D+01 1.34D+00. 159 vectors produced by pass 2 Test12= 1.16D-13 1.00D-09 XBig12= 7.87D-01 6.36D-02. 159 vectors produced by pass 3 Test12= 1.16D-13 1.00D-09 XBig12= 2.52D-03 4.19D-03. 159 vectors produced by pass 4 Test12= 1.16D-13 1.00D-09 XBig12= 3.48D-06 1.16D-04. 96 vectors produced by pass 5 Test12= 1.16D-13 1.00D-09 XBig12= 3.85D-09 3.37D-06. 6 vectors produced by pass 6 Test12= 1.16D-13 1.00D-09 XBig12= 2.15D-12 7.05D-08. 3 vectors produced by pass 7 Test12= 1.16D-13 1.00D-09 XBig12= 1.44D-15 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 900 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 426.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 443.900 -0.127 440.603 -1.880 -13.341 394.622 505.562 -0.192 501.560 -2.198 -14.949 449.631 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) PT748626.400S 2023-11-16T03:06:47.000+01:00 -18.72924 -18.72900 -18.72796 -14.03712 -14.03702 -14.03702 -14.03627 -9.99835 -9.99801 -9.99782 -9.99645 -9.92029 -9.92009 -9.91989 -9.91968 -9.91961 -9.91957 -9.91957 -9.91953 -9.91937 -9.91926 -9.91909 -9.91857 -2.40476 -1.28506 -1.28499 -1.28456 -0.98155 -0.97720 -0.97705 -0.97631 -0.90383 -0.89427 -0.89409 -0.89347 -0.88665 -0.87603 -0.87553 -0.85721 -0.72215 -0.70241 -0.70136 -0.69525 -0.65939 -0.64253 -0.64182 -0.60056 -0.58339 -0.55073 -0.55013 -0.51869 -0.49799 -0.49741 -0.49596 -0.49388 -0.48327 -0.48251 -0.47170 -0.46614 -0.46534 -0.44366 -0.44321 -0.43516 -0.43457 -0.42694 -0.42675 -0.42081 -0.40336 -0.40210 -0.39845 -0.39791 -0.39752 -0.39659 -0.39218 -0.39166 -0.38429 -0.37554 -0.37542 -0.37066 -0.35709 -0.35598 -0.35579 -0.34000 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2.01604 2.02223 2.03897 2.04635 2.06500 2.06891 2.06937 2.07621 2.07798 2.07900 2.08595 2.08701 2.09000 2.09236 2.09998 2.11143 2.12119 2.12277 2.12547 2.13266 2.14366 2.14419 2.14770 2.15042 2.16400 2.17083 2.17628 2.18011 2.18389 2.18596 2.21097 2.21858 2.23298 2.23377 2.24039 2.25140 2.25326 2.25590 2.25945 2.26836 2.27343 2.27713 2.28299 2.28596 2.29508 2.30203 2.30637 2.31187 2.32350 2.32515 2.33942 2.34062 2.34246 2.34459 2.34789 2.35215 2.36173 2.37844 2.37946 2.38950 2.39171 2.39318 2.39788 2.40075 2.41499 2.42223 2.43056 2.43518 2.43711 2.44371 2.44518 2.44693 2.45689 2.45975 2.46759 2.47168 2.47711 2.48378 2.48751 2.48898 2.49456 2.50024 2.51229 2.52014 2.52241 2.53405 2.53640 2.53804 2.55312 2.55527 2.56799 2.57898 2.58044 2.58128 2.59259 2.60358 2.60519 2.61072 2.61720 2.62055 2.62718 2.64415 2.64695 2.65223 2.65420 2.65530 2.65751 2.65854 2.66771 2.67040 2.68329 2.69454 2.69901 2.70901 2.71010 2.71251 2.71306 2.71786 2.72229 2.72529 2.73110 2.73738 2.74906 2.75024 2.75222 2.75360 2.75742 2.76294 2.76632 2.76856 2.77290 2.78281 2.78482 2.79003 2.80232 2.82047 2.82329 2.83076 2.83607 2.83913 2.84128 2.84349 2.84826 2.86553 2.86825 2.87008 2.87709 2.89093 2.89551 2.90249 2.91157 2.91901 2.92489 2.94194 2.95851 2.96618 2.96861 2.97235 2.98636 2.99386 2.99953 3.00372 3.01874 3.02151 3.02444 3.02522 3.02765 3.04937 3.05005 3.05166 3.05865 3.06185 3.06440 3.06963 3.07927 3.08173 3.08655 3.09533 3.10126 3.11659 3.11846 3.12311 3.13785 3.13920 3.14785 3.15642 3.15677 3.16897 3.17073 3.17195 3.17914 3.18334 3.18530 3.18960 3.19851 3.20300 3.20520 3.20939 3.21290 3.22436 3.22552 3.22870 3.23052 3.23158 3.24221 3.24731 3.25096 3.25528 3.25541 3.26192 3.26497 3.28166 3.29439 3.29969 3.29997 3.30354 3.31038 3.31959 3.32151 3.32570 3.33311 3.33415 3.34144 3.34814 3.34920 3.35268 3.36346 3.36438 3.36555 3.36762 3.37396 3.37513 3.37830 3.38909 3.39568 3.40224 3.40543 3.41279 3.41482 3.41822 3.43023 3.43672 3.43977 3.44089 3.44272 3.44786 3.46286 3.46482 3.46719 3.46916 3.47467 3.47986 3.48501 3.49288 3.49774 3.51209 3.51274 3.51578 3.52075 3.52616 3.52945 3.53112 3.54104 3.54345 3.54610 3.55389 3.56258 3.56770 3.56831 3.57332 3.57566 3.59076 3.59929 3.60152 3.60794 3.61291 3.62022 3.62307 3.62560 3.63334 3.65006 3.66532 3.66571 3.67484 3.68920 3.69090 3.71167 3.71483 3.71717 3.73354 3.74128 3.74757 3.75783 3.75909 3.76113 3.78123 3.79046 3.81596 3.81642 3.81948 3.83045 3.83230 3.84119 3.84759 3.85336 3.86413 3.89543 3.89749 3.90110 3.90922 3.91719 3.92080 3.92702 3.93238 3.93582 3.95063 3.95371 3.95549 3.97960 3.99153 3.99284 3.99362 3.99715 4.02575 4.03011 4.03399 4.04067 4.05062 4.08329 4.08789 4.09881 4.12492 4.13152 4.14740 4.14936 4.18119 4.18720 4.18978 4.19952 4.22201 4.23702 4.24342 4.24794 4.27743 4.27983 4.28615 4.30891 4.31632 4.32223 4.32609 4.32807 4.37953 4.39245 4.39559 4.40112 4.41497 4.42429 4.42717 4.43872 4.47539 4.48805 4.49028 4.49171 4.50233 4.55322 4.55945 4.57466 4.57826 4.57960 4.58444 4.61450 4.62253 4.62528 4.63618 4.63728 4.65636 4.68599 4.68869 4.72717 4.73032 4.74742 4.74794 4.76638 4.77229 4.82121 4.82633 4.82866 4.86415 4.87834 4.88397 4.88512 4.99815 5.00213 5.00298 5.01871 5.02113 5.02322 5.04371 5.04509 5.04609 5.06207 5.06234 5.06803 5.08864 5.08902 5.09033 5.10171 5.11187 5.12035 5.12083 5.13038 5.15125 5.15460 5.16257 5.16634 5.19815 5.20475 5.20792 5.21091 5.22695 5.24448 5.24895 5.25173 5.26650 5.26931 5.27465 5.28566 5.29302 5.31256 5.33895 5.34173 5.36496 5.38207 5.38435 5.38532 5.40352 5.40509 5.40739 5.42828 5.42882 5.43077 5.43494 5.44633 5.46507 5.47647 5.47736 5.47786 5.50002 5.50683 5.52724 5.53442 5.54164 5.55565 5.55726 5.57352 5.73888 5.74771 5.75610 5.76296 5.78170 5.78800 5.79020 5.79405 5.85734 5.86366 5.88596 5.92081 5.93032 5.94202 5.94280 5.94559 5.96618 5.97777 5.98476 6.01292 6.03711 6.04448 6.04631 6.04881 6.20474 6.20690 6.20976 6.21236 6.35009 6.35761 6.35848 6.36145 6.37591 6.38169 6.38405 6.39818 6.45514 6.45752 6.45776 6.46894 6.49200 6.52757 6.52929 6.54351 6.60560 6.60827 6.62202 6.66068 6.68056 6.68280 6.69399 6.71856 6.73408 6.73524 6.73588 6.75698 6.77759 6.81535 6.81828 6.83291 6.97475 6.99646 7.00021 7.01497 7.08379 7.09121 7.09314 7.09544 7.11442 7.12865 7.13004 7.19465 7.22201 7.25696 7.26022 7.33086 22.39111 22.43519 22.43859 22.45053 22.50175 22.52292 22.52676 22.53384 22.61285 22.61664 22.62242 22.62801 23.28392 23.34405 23.35167 23.35276 32.56374 32.71153 32.72564 32.76543 42.46479 43.71617 43.72401 43.74051 43.86254 43.92260 43.92739 43.93934 44.20118 45.29811 45.33477 49.43769 253.31694 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Hf O O N C H H C H H C H H C O O N C H H C H H C H H C O O N C H H C H H C H H C O O N C H H C H H C H H C 2.045352 -0.707206 -0.642906 -0.061174 -0.151300 0.157128 0.141304 -0.128071 0.133676 0.167355 -0.155607 0.168500 0.162170 0.398557 -0.704082 -0.650474 -0.061910 -0.136947 0.153296 0.141188 -0.125342 0.133226 0.166567 -0.154391 0.168120 0.160787 0.397795 -0.696317 -0.645527 -0.056680 -0.140225 0.152199 0.140970 -0.123255 0.132326 0.165665 -0.158063 0.169119 0.160297 0.399259 -0.709481 -0.644216 -0.053803 -0.150236 0.155542 0.141386 -0.132595 0.132737 0.170003 -0.151015 0.167831 0.162195 0.396270 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 11 14 15 16 17 18 21 24 27 28 29 30 31 34 37 40 41 42 43 44 47 50 53 Hf O O N C C C C O O N C C C C O O N C C C C O O N C C C C 2.045352 -0.707206 -0.642906 -0.061174 0.147132 0.172960 0.175064 0.398557 -0.704082 -0.650474 -0.061910 0.157536 0.174451 0.174516 0.397795 -0.696317 -0.645527 -0.056680 0.152944 0.174737 0.171353 0.399259 -0.709481 -0.644216 -0.053803 0.146693 0.170145 0.179011 0.396270 -0.00000 -4.27647501e-01 -3.16004488e+00 -1.21404204e+01 4.43899628e+02 -1.26609872e-01 4.40603285e+02 -1.88003842e+00 -1.33407486e+01 3.94621800e+02 -45.8969 0.0002 0.0005 0.0008 35.5328 38.5387 46.8990 59.9354 62.5755 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.6812 59.1016 62.2691 66.3345 103.1378 110.6092 128.1125 141.6773 142.6258 179.7455 185.1794 195.5931 207.7015 215.7127 223.8511 227.0889 236.2633 245.5349 255.6304 264.2571 268.0220 273.0321 283.3589 290.7643 301.0677 344.9158 350.6508 358.9733 368.4445 388.2357 392.9633 396.2579 398.5562 435.8360 443.9324 451.9137 456.0870 489.7532 496.4122 509.8314 519.0769 539.9589 552.7329 554.3216 561.4417 598.0963 610.3501 614.9272 638.3510 695.4442 697.7836 700.7662 703.7582 774.2725 796.3727 797.8229 838.2394 881.4751 896.8391 899.4446 901.3390 919.9493 924.1123 925.6896 927.7924 951.0833 963.2508 964.8048 965.7508 980.8848 987.5175 989.2698 1016.3020 1029.0029 1042.8160 1052.0071 1054.0354 1065.0142 1069.1337 1079.9131 1091.4425 1115.8218 1140.2149 1143.0462 1171.0283 1198.0972 1225.7607 1227.3563 1231.4646 1249.0862 1249.4735 1255.0723 1260.9707 1283.1498 1285.8669 1287.8044 1290.8207 1293.0692 1295.1366 1296.4269 1300.5001 1311.6700 1313.5768 1316.7927 1325.3988 1334.0359 1347.1066 1348.7016 1359.7919 1374.9341 1378.3700 1382.2274 1395.8218 1397.7062 1399.9314 1404.4299 1405.7586 1423.3168 1437.2933 1439.7272 1442.7440 1443.6965 1446.1930 1447.5526 1454.3823 1562.6463 1566.8813 1568.6542 1583.5636 2975.3772 2976.2992 2976.5660 2978.4753 2983.9178 2984.8818 2985.9357 2987.9074 2991.5318 2993.3985 2993.8700 2995.5454 3040.4199 3043.4656 3045.5047 3046.6372 3047.3199 3047.9172 3048.9505 3050.5257 3058.8038 3062.3220 3065.4385 3068.3762 11.8139 11.1835 11.9100 10.6206 2.6888 7.8490 8.3533 5.7436 5.1094 7.1414 7.1560 6.0756 5.2961 4.1048 4.7008 7.4686 9.4914 6.7906 6.8634 4.7527 4.3098 2.9662 8.8189 8.5543 9.7356 2.8406 2.6971 2.7031 2.6410 4.7533 3.8604 3.2185 5.1684 2.0763 2.0440 2.2173 2.2771 2.6223 3.2713 3.4221 3.2051 2.8059 3.0917 3.1973 3.1885 2.9510 3.0401 3.0669 3.3824 6.3730 6.6118 6.4298 6.6595 2.2965 2.4456 2.4375 3.2042 2.0891 2.6334 2.4990 2.6923 4.3412 4.2544 4.3937 5.1910 2.4165 2.3846 2.3457 2.4029 1.8723 2.4093 2.4718 2.6574 3.3296 2.8745 2.7435 2.7907 3.3018 3.0702 2.9160 3.5150 2.4157 2.2013 2.1511 2.5737 1.0626 1.2988 1.2925 1.2311 1.2755 1.2937 1.3680 1.3141 1.6155 2.1527 1.7401 1.9341 1.4711 1.5031 1.3607 1.3915 2.2265 2.0762 2.6342 2.9727 1.2998 1.3014 1.2995 1.2757 1.2718 1.2395 1.2296 1.2087 1.2829 1.2590 1.2385 1.2300 1.0989 1.0842 1.0819 1.0896 1.0854 1.0919 1.0908 1.1062 11.2661 11.2136 11.2588 11.5131 1.0683 1.0682 1.0679 1.0667 1.0689 1.0676 1.0684 1.0691 1.0623 1.0620 1.0617 1.0620 1.0982 1.0958 1.1005 1.0989 1.0979 1.0995 1.0939 1.1005 1.0961 1.0949 1.0951 1.0942 0.0152 0.0230 0.0272 0.0275 0.0169 0.0566 0.0808 0.0679 0.0612 0.1359 0.1446 0.1369 0.1346 0.1125 0.1388 0.2269 0.3122 0.2412 0.2642 0.1955 0.1824 0.1303 0.4172 0.4261 0.5199 0.1991 0.1954 0.2052 0.2112 0.4221 0.3512 0.2978 0.4837 0.2324 0.2373 0.2668 0.2791 0.3706 0.4750 0.5241 0.5088 0.4820 0.5565 0.5788 0.5922 0.6220 0.6673 0.6833 0.8121 1.8160 1.8968 1.8604 1.9433 0.8112 0.9138 0.9141 1.3265 0.9564 1.2479 1.1911 1.2887 2.1646 2.1406 2.2183 2.6327 1.2879 1.3036 1.2865 1.3204 1.0614 1.3843 1.4253 1.6172 2.0772 1.8417 1.7889 1.8267 2.2066 2.0677 2.0036 2.4670 1.7721 1.6862 1.6559 2.0794 0.8987 1.1497 1.1471 1.1000 1.1725 1.1900 1.2696 1.2311 1.5672 2.0971 1.7003 1.8987 1.4492 1.4855 1.3474 1.3866 2.2569 2.1107 2.6911 3.0768 1.3629 1.3914 1.3927 1.3897 1.4166 1.3875 1.3841 1.3875 1.4767 1.4537 1.4392 1.4322 1.3116 1.3196 1.3213 1.3362 1.3329 1.3455 1.3467 1.3786 16.2087 16.2206 16.3229 17.0104 5.5720 5.5751 5.5747 5.5755 5.6072 5.6041 5.6122 5.6235 5.6015 5.6064 5.6068 5.6144 5.9812 5.9802 6.0141 6.0099 6.0071 6.0182 5.9917 6.0340 6.0425 6.0495 6.0628 6.0694 1.3453 12.7598 14.4351 36.2765 0.2881 5.0596 1.9222 12.3606 7.6695 40.5368 4.5797 14.0967 22.2533 27.3518 41.9856 30.1410 38.9213 3.5022 1.7018 51.9602 20.1629 8.8402 109.5629 93.1129 78.8342 20.7562 37.4577 35.2765 15.7276 12.1872 16.1303 20.8218 27.4076 9.4637 13.4937 14.8250 16.3411 22.2169 40.7559 45.3520 0.3275 0.8331 25.8446 25.6284 10.1655 0.2768 3.2901 1.7400 39.8901 52.3368 80.4319 60.3251 91.9555 1.1128 52.6743 49.6966 46.4946 25.5386 26.2981 15.1647 40.8705 61.4254 251.6349 205.9671 49.0112 6.2198 2.7027 2.4440 2.2603 15.8217 56.9781 53.1178 0.1513 11.2273 0.4480 0.5404 2.9860 102.5314 103.2099 135.9946 12.5007 0.4776 5.9722 11.8949 0.1797 0.1077 45.6639 41.9747 9.8653 15.0834 21.8230 2.8257 33.9932 100.7470 510.4536 310.2723 32.6054 30.6429 111.8727 57.5377 84.1468 779.3452 211.8456 658.2704 86.7497 6.8302 16.5824 20.9741 0.7589 39.8564 8.4048 7.8838 4.1763 13.6385 10.5073 18.7469 18.8902 4.4014 30.9179 22.5178 9.3409 13.6469 4.4438 24.2411 41.9513 65.4620 1951.3202 1944.2578 937.9407 5.5158 16.2768 12.7387 6.8712 44.1613 52.4637 87.1706 94.1642 50.6902 37.8690 30.2234 26.2843 1.3232 1.0668 2.5725 2.5310 2.4017 7.3154 5.2195 3.3731 10.7147 38.3053 21.4241 49.1831 0.01 0.01 0.00 0.02 0.00 -0.02 0.24 -0.11 -0.19 0.01 -0.02 -0.02 -0.04 -0.06 -0.03 -0.06 -0.09 0.02 -0.06 -0.09 -0.08 -0.01 0.02 0.02 -0.03 0.04 0.03 0.03 0.01 0.07 0.06 -0.03 -0.06 0.04 -0.05 -0.09 0.09 -0.01 -0.02 0.11 -0.05 -0.10 0.02 0.03 0.01 0.08 0.23 0.09 0.01 -0.00 0.00 0.05 -0.05 0.05 0.08 -0.09 0.01 0.06 -0.06 0.10 -0.02 -0.04 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