Gaussian 16 2-Dec-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RHF Gen SP #P # HF/GEN 5D 7F # NOSYMM # SCRF=(SMD,SOLVENT=WATER) # SCF=(VSHIFT=1000,NOSYM,NOVARACC,MAXCYCLE=180,CONVER=4) # SP 323.9825999999999 0 1 AuxInfo=1/0/N:12,13,16,18,14,20,17,19,15,21,10,11,4,5,6,7,2,3,8,9;1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16,17,18,19,20);/CRV:7.3,8.3,9.3,10.3,13.1,14-1,15.1,16-1,17.1,18-1,19.1,20-1;/rA:33TiO1OO1OO1OO1ON4N4CCCC3CC3CC3CC3HHHHHHHHHHHH/rB:;s1;;s1;;s1;;s1;s1;s1;s10;s11s12;s11;s2s3s14;s10;s4s5s16;s10;s6s7s18;s11;s8s9s20;s12;s12;s13;s13;s14;s14;s16;s16;s18;s18;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/users/marcof/5467868/Ti-EDTA_conf1/Gau-2114885.inp" -scrdir="/cluster/work/users/marcof/5467868/Ti-EDTA_conf1/" MEM=30000MB NPROCSHARED=32 LINDAWORKERS=cib63-1:1,cib63-3:1,cib64-1:1,cib64-2:1 CHK=Ti-EDTA_conf1 #P # HF/GEN 5D 7F # NOSYMM # SCRF=(SMD,SOLVENT=WATER) # SCF=(VSHIFT=10 1/38=1,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,8=11,11=9,25=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 48 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 47.9479467 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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. NBasis= 821 RedAO= T EigKep= 1.91D-05 NBF= 821 NBsUse= 821 1.00D-06 EigRej= -1.00D+00 NBFU= 821 (5D, 7F) 1 S 8 1.000 2.1157569025e+05 3.1714945058e+04 7.2175476543e+03 2.0429394247e+03 6.6512896208e+02 2.3874942264e+02 9.2508691001e+01 3.6403919209e+01 2.3318151011e-04 1.8079690851e-03 9.3984311352e-03 3.8156853618e-02 1.2374757197e-01 2.9208551143e-01 4.1226800855e-01 2.1090534061e-01 S 4 1.000 2.3272624607e+02 7.1791209711e+01 1.1158534615e+01 4.6548135416e+00 -2.4920140738e-02 -1.1746490087e-01 5.6503342318e-01 5.6211101812e-01 S 2 1.000 6.8034629174e+00 1.1201076403e+00 -2.3011425503e-01 7.2103186735e-01 S 1 1.000 4.8080118839e-01 1.0000000000e+00 S 1 1.000 8.5157274977e-02 1.0000000000e+00 S 1 1.000 3.2657477046e-02 1.0000000000e+00 P 6 1.000 1.0631474732e+03 2.5156507061e+02 8.0408554854e+01 2.9768193269e+01 1.1736830556e+01 4.7142375230e+00 2.4690839320e-03 1.9773345523e-02 9.0987976672e-02 2.5559900413e-01 4.0489386764e-01 2.3693402558e-01 P 3 1.000 1.7796803704e+01 2.4272698680e+00 9.6823445537e-01 -2.7878639615e-02 5.5672914668e-01 1.0055447350e+00 P 1 1.000 3.7056694165e-01 1.0000000000e+00 P 1 1.000 1.0156100000e-01 1.0000000000e+00 D 4 1.000 3.7713384723e+01 1.0692931184e+01 3.6728446990e+00 1.3588590303e+00 1.1513835092e-02 6.7246343996e-02 2.1484207775e-01 3.8890892779e-01 D 1 1.000 4.9213295253e-01 4.3040835243e-01 D 1 1.000 1.6330520653e-01 2.3253305465e-01 D 1 1.000 5.4000000000e-02 1.0000000000e+00 F 1 1.000 5.6200000000e-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 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 5 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 6 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 7 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 8 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 9 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 10 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 11 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 12 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 13 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 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 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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 17 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 18 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 19 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 20 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 21 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 22 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 23 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 24 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 25 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 26 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 27 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 28 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 29 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 30 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 31 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 32 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 33 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 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 33 33 33 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 0 323.9825999999999 AuxInfo=1/0/N:12,13,16,18,14,20,17,19,15,21,10,11,4,5,6,7,2,3,8,9;1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16,17,18,19,20);/CRV:7.3,8.3,9.3,10.3,13.1,14-1,15.1,16-1,17.1,18-1,19.1,20-1;/rA:33TiO1OO1OO1OO1ON4N4CCCC3CC3CC3CC3HHHHHHHHHHHH/rB:;s1;;s1;;s1;;s1;s1;s1;s10;s11s12;s11;s2s3s14;s10;s4s5s16;s10;s6s7s18;s11;s8s9s20;s12;s12;s13;s13;s14;s14;s16;s16;s18;s18;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.073248 0.000000 1.943096 2.243572 0.000000 4.087744 7.598389 5.758567 0.000000 1.967772 5.757811 3.799088 2.241120 0.000000 4.130734 6.150306 4.378814 5.762895 4.892746 0.000000 2.044064 5.144762 2.964883 4.447635 2.955507 2.245857 0.000000 4.107253 5.998121 5.017708 5.647926 4.030167 8.182728 5.969780 0.000000 2.005381 4.627002 3.078944 4.818806 2.670829 6.013952 3.811030 2.242577 0.000000 2.305084 4.493350 2.834247 3.637344 2.651936 3.567728 2.571235 5.829783 4.100573 0.000000 2.328258 3.622114 2.633287 4.427479 2.817233 5.937464 4.187542 3.582974 2.580271 2.807830 0.000000 3.152132 4.039882 3.099179 4.350224 3.518492 4.825741 3.942936 5.938349 4.557635 1.483568 2.438894 0.000000 3.182105 4.260307 3.446492 4.093441 3.190037 5.959105 4.596073 4.819358 3.931573 2.429199 1.485298 1.507142 0.000000 3.076140 2.410658 2.369831 5.888688 4.154911 6.443536 4.852521 4.058552 3.139530 3.675493 1.481848 3.068816 2.447152 0.000000 2.922088 1.229010 1.318529 6.416696 4.542163 5.554253 4.241185 5.016490 3.529240 3.518838 2.478207 3.196874 3.275201 1.510885 0.000000 3.083950 5.934515 4.185416 2.405083 2.379165 3.962417 3.078206 6.153556 4.658434 1.485535 3.600983 2.450211 3.010310 4.790625 4.895773 0.000000 2.929356 6.421999 4.542867 1.231618 1.314575 4.840563 3.380469 5.149078 3.950597 2.490316 3.455122 3.344395 3.235063 4.860626 5.249190 1.511715 0.000000 3.057081 4.630368 3.067392 4.733786 3.813307 2.415502 2.374905 7.001735 5.038459 1.474969 4.036702 2.451798 3.740478 4.564154 3.923094 2.424349 3.644961 0.000000 2.963335 5.259898 3.343744 4.876686 3.790283 1.234469 1.312992 7.045565 4.910049 2.423511 4.708801 3.740498 4.774249 5.281553 4.519724 2.997322 3.832715 1.517191 0.000000 3.092674 4.764783 3.834032 4.415021 2.956925 7.032682 5.062142 2.410439 2.379627 3.981895 1.474450 3.732308 2.452316 2.424103 3.670937 4.387773 3.734155 5.314748 5.804456 0.000000 2.950818 5.046249 3.889341 4.872386 3.050033 7.066539 4.895730 1.233326 1.313843 4.616025 2.433410 4.748453 3.731398 3.066152 3.968047 5.041151 4.188647 5.782150 5.899635 1.514755 0.000000 3.404175 3.158003 2.676361 5.376519 4.273715 4.877197 4.158066 6.266364 4.791947 2.102234 2.726145 1.097258 2.166221 2.794172 2.553070 3.374708 4.299563 2.548995 3.863159 4.163270 5.075101 0.000000 4.153883 4.909921 4.144202 4.535276 4.224368 5.199814 4.677368 6.856194 5.586644 2.133856 3.405630 1.101217 2.157030 4.039088 4.199292 2.622072 3.724233 2.837708 4.254582 4.563913 5.699403 1.771943 0.000000 3.497301 5.310126 4.248684 3.232644 2.834287 6.219971 4.808812 4.805834 4.135461 2.705275 2.103527 2.158688 1.097523 3.362568 4.259106 2.701975 2.616682 4.138329 5.054061 2.521156 3.812952 3.080385 2.502310 0.000000 4.168149 4.371670 4.110213 4.991265 4.238867 6.891584 5.630576 5.256906 4.692507 3.399398 2.134642 2.159389 1.100934 2.590334 3.597359 3.991313 4.253575 4.577089 5.734902 2.873678 4.291800 2.516718 2.507568 1.771062 0.000000 4.052323 2.656432 3.232821 6.417845 4.942328 7.136235 5.732178 4.789411 4.173834 4.180462 2.141849 3.200228 2.528739 1.099101 2.161590 5.262036 5.460002 5.056622 5.995545 2.969165 3.901080 2.835695 3.967235 3.501217 2.193928 0.000000 3.482507 2.806046 2.904693 6.423167 4.556610 7.144905 5.379488 3.427877 2.892942 4.577558 2.118392 4.120955 3.342382 1.100374 2.096942 5.614171 5.453716 5.469506 5.994295 2.439440 2.667672 3.881794 5.104566 4.104222 3.446140 1.773941 0.000000 4.027458 6.410762 4.928050 2.657970 3.218798 4.744334 4.134164 6.760251 5.486569 2.143248 4.025364 2.503745 3.045780 5.194850 5.438172 1.099001 2.158162 3.014368 3.876469 4.779835 5.677276 3.515143 2.221406 2.599937 3.825031 5.457945 6.092513 0.000000 3.562608 6.553109 4.678909 2.772396 2.950429 3.296637 2.873276 6.915536 5.264936 2.123061 4.556313 3.320042 4.073229 5.674745 5.569305 1.100091 2.099583 2.416146 2.589933 5.350323 5.822760 4.098689 3.406897 3.799967 5.053096 6.209293 6.477950 1.768855 0.000000 3.316269 3.803430 2.631438 5.662066 4.489743 2.877269 2.903917 7.164952 5.189242 2.108647 4.075701 2.574988 3.894659 4.232347 3.325737 3.369721 4.515294 1.099583 2.129427 5.478266 5.942379 2.185250 3.059262 4.543383 4.570804 4.654336 5.145390 3.871962 3.502951 0.000000 4.076042 5.478137 4.120393 4.965496 4.514915 2.652979 3.246187 7.926955 6.044335 2.142318 4.851125 2.861749 4.264371 5.427976 4.858221 2.609556 4.044374 1.099622 2.173310 6.109220 6.709499 3.046862 2.818419 4.545296 5.007039 5.778544 6.398341 2.874872 2.393933 1.784739 0.000000 3.424120 5.676354 4.528810 3.574698 2.600225 7.117972 5.191091 2.836264 2.934970 3.992310 2.110342 3.847989 2.546320 3.360597 4.536605 4.012998 3.134914 5.426676 5.908564 1.099134 2.120152 4.527548 4.508945 2.126085 3.057423 3.804593 3.522825 4.302524 4.980615 5.787469 6.099955 0.000000 4.091618 4.957339 4.503355 5.309977 4.038136 8.000731 6.086256 2.657085 3.233230 4.837094 2.142728 4.306806 2.901961 2.580097 4.032599 5.296035 4.717477 6.154127 6.768311 1.099821 2.167788 4.624303 5.053132 3.053375 2.907007 2.789305 2.402041 5.546730 6.310310 6.206267 6.912352 1.781392 0.000000 0.4015132 0.3056395 0.2443066 1 Closed 1 1 1 -1941.70107871013 -1941.96196716615 -0.260888456019 -1942.63276091963 -0.670793753488 -1942.64474671055 -0.011985790912 -1942.64915204918 -0.004405338634 -1942.64915205 5 1.940053586914e+03 -9.263107160149e+03 3.035262299011e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3932160000 LenX= 3930363526 LenY= 3929482744 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. PT5986.300S Sat Dec 2 17:10:50 2023 -20.57053 -20.55312 -20.54908 -20.54695 -20.54634 -18.11106 -18.11072 -18.11038 -15.63473 -15.63264 -11.39777 -11.39426 -11.39090 -11.38996 -11.28515 -11.28493 -11.28148 -11.28079 -11.27633 -11.27560 -3.11286 -2.02282 -2.01928 -2.01609 -1.44232 -1.43657 -1.43170 -1.42969 -1.34474 -1.33632 -1.33184 -1.32938 -1.29128 -1.26851 -1.05809 -1.02658 -1.02530 -0.96593 -0.90838 -0.83421 -0.79845 -0.78679 -0.78282 -0.77743 -0.74574 -0.72118 -0.71915 -0.70267 -0.69067 -0.68770 -0.67699 -0.66952 -0.66302 -0.66281 -0.64446 -0.63767 -0.63296 -0.61816 -0.61551 -0.60101 -0.59826 -0.57642 -0.55749 -0.54958 -0.54136 -0.53728 -0.52231 -0.51711 -0.50988 -0.50873 -0.49206 -0.48703 -0.47809 -0.47009 -0.46723 -0.46579 -0.46021 -0.45759 -0.45285 -0.44492 -0.44355 0.05204 0.05232 0.05365 0.06436 0.07186 0.08161 0.08379 0.08687 0.09839 0.11237 0.11330 0.12283 0.12441 0.12587 0.12937 0.13644 0.13681 0.14862 0.15194 0.15411 0.15671 0.16237 0.16859 0.17057 0.17270 0.17826 0.18378 0.18835 0.19065 0.19870 0.20278 0.20955 0.21881 0.22444 0.22871 0.23318 0.23797 0.24670 0.25183 0.25493 0.25702 0.27029 0.27492 0.27782 0.28047 0.28176 0.28927 0.29626 0.30976 0.31222 0.31478 0.32144 0.32491 0.33094 0.33688 0.33949 0.34192 0.34579 0.35243 0.35653 0.35813 0.36645 0.37411 0.38345 0.38845 0.39249 0.39485 0.40680 0.40860 0.41133 0.42122 0.42608 0.43403 0.44415 0.45197 0.45303 0.45540 0.46339 0.46665 0.46957 0.47404 0.47598 0.47862 0.48204 0.48442 0.49076 0.49412 0.49687 0.50431 0.50791 0.51019 0.51669 0.51771 0.52139 0.52826 0.53087 0.53459 0.53936 0.54278 0.54504 0.54864 0.55579 0.55964 0.56432 0.56817 0.57412 0.57584 0.58555 0.58889 0.58940 0.59652 0.59833 0.60287 0.60946 0.61068 0.61365 0.61914 0.62278 0.62948 0.63100 0.63317 0.63996 0.64257 0.64529 0.65034 0.66310 0.66525 0.67197 0.67326 0.67894 0.68202 0.68577 0.68873 0.69034 0.69760 0.70088 0.71233 0.71631 0.71811 0.71967 0.72821 0.73429 0.73604 0.74665 0.75097 0.75585 0.75719 0.76033 0.76813 0.77469 0.78052 0.78277 0.78482 0.79317 0.79731 0.79938 0.80518 0.81187 0.82424 0.83220 0.83477 0.84083 0.85557 0.86326 0.86800 0.87013 0.88013 0.89159 0.89603 0.90198 0.91218 0.91465 0.92367 0.92625 0.93623 0.93939 0.94217 0.95003 0.95740 0.96047 0.97000 0.97234 0.98931 0.99199 1.00089 1.00557 1.01613 1.02212 1.02589 1.03422 1.04602 1.05093 1.06148 1.06662 1.07503 1.08464 1.08683 1.09656 1.10740 1.11053 1.12262 1.13428 1.14015 1.14332 1.14740 1.15146 1.15621 1.16519 1.17048 1.17864 1.18155 1.18399 1.19386 1.19934 1.20689 1.21546 1.22361 1.22617 1.23538 1.23579 1.24598 1.24689 1.25881 1.26866 1.28112 1.28705 1.29130 1.29715 1.29889 1.30417 1.32167 1.33002 1.33593 1.34279 1.35101 1.35845 1.36750 1.37476 1.37716 1.38638 1.39183 1.40488 1.40881 1.41667 1.42346 1.43195 1.43883 1.44348 1.46318 1.46464 1.47795 1.48575 1.49255 1.49488 1.50278 1.50993 1.52186 1.52386 1.54005 1.55121 1.55410 1.56040 1.56877 1.57253 1.58807 1.58926 1.60132 1.62554 1.63621 1.64597 1.65327 1.65627 1.67421 1.68775 1.69834 1.72171 1.73497 1.74725 1.75313 1.75891 1.76164 1.77605 1.78750 1.80214 1.82160 1.82935 1.83100 1.83688 1.85321 1.86500 1.88071 1.89638 1.90726 1.91164 1.92095 1.93136 1.93736 1.94889 1.96429 1.97120 1.98345 1.99126 1.99643 2.00497 2.02234 2.02520 2.03150 2.03994 2.04197 2.04983 2.05890 2.06093 2.07652 2.08660 2.09108 2.09830 2.11043 2.11317 2.12606 2.13677 2.14827 2.15058 2.16932 2.17271 2.17560 2.18908 2.21107 2.22014 2.22698 2.24090 2.24448 2.25582 2.25768 2.27320 2.28207 2.30176 2.30452 2.33001 2.33666 2.33953 2.35017 2.36119 2.36792 2.37334 2.39500 2.39882 2.40369 2.40801 2.41498 2.42535 2.43578 2.44508 2.45129 2.45985 2.46266 2.46789 2.48629 2.48934 2.49741 2.51115 2.52325 2.53981 2.54341 2.54782 2.57440 2.58489 2.59342 2.60408 2.60854 2.62073 2.62541 2.63696 2.64905 2.65637 2.65821 2.67040 2.67870 2.68553 2.69426 2.70679 2.71716 2.72668 2.73531 2.73743 2.74629 2.75359 2.76141 2.76731 2.78389 2.78628 2.80303 2.80801 2.82186 2.83851 2.84629 2.85285 2.87332 2.87724 2.88100 2.88929 2.90050 2.90792 2.91324 2.92505 2.93455 2.95010 2.95404 2.96274 2.96839 2.98257 3.00662 3.02176 3.02707 3.03926 3.04394 3.05662 3.06256 3.06688 3.07731 3.09720 3.10576 3.11219 3.12357 3.12560 3.13226 3.14403 3.14902 3.17600 3.18007 3.18236 3.18941 3.19422 3.20017 3.21054 3.21978 3.24149 3.25475 3.29351 3.29846 3.31360 3.33792 3.34352 3.35851 3.36238 3.37239 3.38073 3.38519 3.40706 3.41252 3.43052 3.43193 3.44084 3.44414 3.45463 3.45773 3.46068 3.46595 3.47889 3.48572 3.50064 3.51113 3.51612 3.52461 3.53733 3.54686 3.55005 3.55602 3.56721 3.57030 3.57866 3.57998 3.58639 3.60350 3.60722 3.61873 3.62366 3.63675 3.64591 3.65137 3.65808 3.66129 3.66395 3.68057 3.68754 3.69544 3.70953 3.72003 3.72218 3.73762 3.74248 3.75020 3.76234 3.76495 3.76984 3.77937 3.78558 3.78983 3.79954 3.80587 3.81078 3.81709 3.81821 3.82765 3.83441 3.84103 3.85482 3.86086 3.86670 3.87657 3.88704 3.89552 3.90316 3.91021 3.92066 3.92580 3.93133 3.93642 3.94830 3.95460 3.96851 3.97028 3.97556 3.98537 4.00329 4.00538 4.01562 4.03600 4.05882 4.06953 4.07805 4.08935 4.10393 4.10622 4.11990 4.12409 4.14030 4.15877 4.16943 4.19300 4.21247 4.22412 4.25128 4.26652 4.27873 4.29647 4.30553 4.31031 4.32021 4.33517 4.35184 4.35862 4.36274 4.39512 4.39803 4.42321 4.44502 4.46469 4.46930 4.47986 4.51644 4.55088 4.57764 4.58066 4.59330 4.63493 4.65316 4.66753 4.68284 4.70775 4.72531 4.78521 4.83430 4.85447 4.87073 4.88836 4.89378 4.90507 4.94405 4.96212 4.96974 5.01585 5.03001 5.07432 5.08437 5.09372 5.10488 5.13889 5.14416 5.16886 5.17689 5.20626 5.24023 5.25381 5.27670 5.28069 5.29617 5.34983 5.46135 5.48694 5.51934 5.52710 5.59246 5.60947 5.61197 5.61486 5.62703 5.63110 5.63868 5.64258 5.64628 5.66095 5.66693 5.67110 5.67776 5.69132 5.69390 5.69706 5.71496 5.73583 5.73992 5.75150 5.76942 5.77881 5.78594 5.79429 5.81882 5.82793 5.86993 5.88130 5.90977 5.95351 5.96185 5.96992 5.97678 5.97963 5.99140 6.00723 6.02343 6.02585 6.03428 6.04385 6.07915 6.08001 6.08901 6.09649 6.22210 6.25826 6.26299 6.29114 6.32741 6.33956 6.35450 6.38479 6.44956 6.46686 6.48241 6.49108 6.49842 6.51743 6.63452 6.63692 6.64234 6.64702 6.73366 6.74849 6.77091 6.80200 6.92296 6.92466 6.93478 6.93756 6.99147 7.00602 7.01274 7.01800 7.07624 7.08939 7.09314 7.10103 7.10278 7.11574 7.12110 7.16153 7.22209 7.23852 7.25894 7.26926 7.29275 7.30818 7.31640 7.32080 7.33127 7.34179 7.34905 7.35554 7.38299 7.38965 7.40200 7.41461 7.57524 7.58827 7.59824 7.61123 7.69433 7.70212 7.71699 7.72215 7.75896 7.77044 7.78515 7.79864 7.81533 7.84858 7.88314 7.90058 23.73370 23.79945 23.82505 23.84039 23.86895 23.94128 24.56714 24.58998 24.60898 24.63164 34.27182 34.27960 45.64764 45.66868 45.69907 45.74376 45.76322 45.85142 45.90417 45.96068 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 Ti O O O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H 1.723934 -0.722153 -0.667042 -0.733259 -0.616025 -0.735613 -0.756043 -0.733581 -0.777317 0.182718 0.161562 -0.223964 -0.218899 -0.159065 0.640322 -0.189424 0.632254 -0.181395 0.612874 -0.193258 0.627038 0.182868 0.184774 0.182075 0.183934 0.208573 0.193716 0.210549 0.194612 0.186422 0.206106 0.184507 0.208199 -0.00000 11.1676 1.0071 -6.5502 12.9859 -137.7996 -161.7029 -211.9767 64.8658 2.5986 -26.2381 32.6935 8.7902 -41.4836 64.8658 2.5986 -26.2381 -285.2120 -2685.9234 -2147.4257 354.2904 -809.6577 -594.5947 -249.3809 -1044.5479 -833.9628 14.6514 -2135.7566 -32977.1103 -17712.4155 -1607.7797 -1618.3054 2131.9644 -11760.2803 -2847.4230 -10806.7206 -5663.3680 -3316.0024 -9259.3331 -3553.1953 -228.2417 -1497.0798 GINC-C63-1 MARCOF 2023-12-02T00:00:00.000+01:00 0 Step 1 - PBEPBE-GD3MBJ-SMDwater_def2-TZVP-TZVPD-SDD 0 1 Version=ES64L-G16RevC.01 HF=-1942.649152 RMSD=7.350e-05 Dipole=4.3936645,0.3962264,-2.5770281 Quadrupole=24.3067922,6.5352728,-30.8420649,48.2261478,1.9319924,-19.5073584 PG=C01 [X(C10H12N2O8Ti1)] 0 0.0352 5.4211 4.4834 0 3.3322 7.092 6.1949 0 1.5667 5.8403 5.6034 0 -1.0205 3.9437 0.8211 0 -0.8125 5.0823 2.7402 0 0.6905 1.5536 5.778 0 -0.2224 3.5151 5.1755 0 -1.5302 9.0144 3.2557 0 -0.9285 7.1774 4.3926 0 1.5479 4.0654 3.3938 0 1.3296 6.857 3.1859 0 2.6957 4.8585 2.8893 0 2.1656 6.1001 2.2193 0 2.1715 7.6086 4.1462 0 2.433 6.8142 5.4045 0 0.8159 3.41 2.2796 0 -0.4162 4.1828 1.8673 0 1.9685 3.0551 4.3827 0 0.7454 2.6278 5.1722 0 0.3942 7.7716 2.5058 0 -0.7754 8.054 3.426 0 3.3423 5.1041 3.7411 0 3.2938 4.262 2.1828 0 1.5401 5.8433 1.3548 0 2.991 6.7291 1.8517 0 3.1152 7.9301 3.6835 0 1.6361 8.5138 4.4699 0 1.4742 3.2449 1.4152 0 0.4576 2.4226 2.6065 0 2.6801 3.5131 5.0848 0 2.4562 2.1935 3.9042 0 -0.0065 7.28 1.6081 0 0.8866 8.7049 2.1958 Gaussian 16 2-Dec-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 0 323.9825999999999 AuxInfo=1/0/N:12,13,16,18,14,20,17,19,15,21,10,11,4,5,6,7,2,3,8,9;1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16,17,18,19,20);/CRV:7.3,8.3,9.3,10.3,13.1,14-1,15.1,16-1,17.1,18-1,19.1,20-1;/rA:33TiO1OO1OO1OO1ON4N4CCCC3CC3CC3CC3HHHHHHHHHHHH/rB:;s1;;s1;;s1;;s1;s1;s1;s10;s11s12;s11;s2s3s14;s10;s4s5s16;s10;s6s7s18;s11;s8s9s20;s12;s12;s13;s13;s14;s14;s16;s16;s18;s18;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; NPROCSHARED=32 LINDAWORKERS=cib63-1:1,cib63-3:1,cib64-1:1,cib64-2:1 MEM=30000MB CHK=Ti-EDTA_conf1 #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 48 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 47.9479467 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 23.9800000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Grimme-D3(BJ) -0.0771008910 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.073248 0.000000 1.943096 2.243572 0.000000 4.087744 7.598389 5.758567 0.000000 1.967772 5.757811 3.799088 2.241120 0.000000 4.130734 6.150306 4.378814 5.762895 4.892746 0.000000 2.044064 5.144762 2.964883 4.447635 2.955507 2.245857 0.000000 4.107253 5.998121 5.017708 5.647926 4.030167 8.182728 5.969780 0.000000 2.005381 4.627002 3.078944 4.818806 2.670829 6.013952 3.811030 2.242577 0.000000 2.305084 4.493350 2.834247 3.637344 2.651936 3.567728 2.571235 5.829783 4.100573 0.000000 2.328258 3.622114 2.633287 4.427479 2.817233 5.937464 4.187542 3.582974 2.580271 2.807830 0.000000 3.152132 4.039882 3.099179 4.350224 3.518492 4.825741 3.942936 5.938349 4.557635 1.483568 2.438894 0.000000 3.182105 4.260307 3.446492 4.093441 3.190037 5.959105 4.596073 4.819358 3.931573 2.429199 1.485298 1.507142 0.000000 3.076140 2.410658 2.369831 5.888688 4.154911 6.443536 4.852521 4.058552 3.139530 3.675493 1.481848 3.068816 2.447152 0.000000 2.922088 1.229010 1.318529 6.416696 4.542163 5.554253 4.241185 5.016490 3.529240 3.518838 2.478207 3.196874 3.275201 1.510885 0.000000 3.083950 5.934515 4.185416 2.405083 2.379165 3.962417 3.078206 6.153556 4.658434 1.485535 3.600983 2.450211 3.010310 4.790625 4.895773 0.000000 2.929356 6.421999 4.542867 1.231618 1.314575 4.840563 3.380469 5.149078 3.950597 2.490316 3.455122 3.344395 3.235063 4.860626 5.249190 1.511715 0.000000 3.057081 4.630368 3.067392 4.733786 3.813307 2.415502 2.374905 7.001735 5.038459 1.474969 4.036702 2.451798 3.740478 4.564154 3.923094 2.424349 3.644961 0.000000 2.963335 5.259898 3.343744 4.876686 3.790283 1.234469 1.312992 7.045565 4.910049 2.423511 4.708801 3.740498 4.774249 5.281553 4.519724 2.997322 3.832715 1.517191 0.000000 3.092674 4.764783 3.834032 4.415021 2.956925 7.032682 5.062142 2.410439 2.379627 3.981895 1.474450 3.732308 2.452316 2.424103 3.670937 4.387773 3.734155 5.314748 5.804456 0.000000 2.950818 5.046249 3.889341 4.872386 3.050033 7.066539 4.895730 1.233326 1.313843 4.616025 2.433410 4.748453 3.731398 3.066152 3.968047 5.041151 4.188647 5.782150 5.899635 1.514755 0.000000 3.404175 3.158003 2.676361 5.376519 4.273715 4.877197 4.158066 6.266364 4.791947 2.102234 2.726145 1.097258 2.166221 2.794172 2.553070 3.374708 4.299563 2.548995 3.863159 4.163270 5.075101 0.000000 4.153883 4.909921 4.144202 4.535276 4.224368 5.199814 4.677368 6.856194 5.586644 2.133856 3.405630 1.101217 2.157030 4.039088 4.199292 2.622072 3.724233 2.837708 4.254582 4.563913 5.699403 1.771943 0.000000 3.497301 5.310126 4.248684 3.232644 2.834287 6.219971 4.808812 4.805834 4.135461 2.705275 2.103527 2.158688 1.097523 3.362568 4.259106 2.701975 2.616682 4.138329 5.054061 2.521156 3.812952 3.080385 2.502310 0.000000 4.168149 4.371670 4.110213 4.991265 4.238867 6.891584 5.630576 5.256906 4.692507 3.399398 2.134642 2.159389 1.100934 2.590334 3.597359 3.991313 4.253575 4.577089 5.734902 2.873678 4.291800 2.516718 2.507568 1.771062 0.000000 4.052323 2.656432 3.232821 6.417845 4.942328 7.136235 5.732178 4.789411 4.173834 4.180462 2.141849 3.200228 2.528739 1.099101 2.161590 5.262036 5.460002 5.056622 5.995545 2.969165 3.901080 2.835695 3.967235 3.501217 2.193928 0.000000 3.482507 2.806046 2.904693 6.423167 4.556610 7.144905 5.379488 3.427877 2.892942 4.577558 2.118392 4.120955 3.342382 1.100374 2.096942 5.614171 5.453716 5.469506 5.994295 2.439440 2.667672 3.881794 5.104566 4.104222 3.446140 1.773941 0.000000 4.027458 6.410762 4.928050 2.657970 3.218798 4.744334 4.134164 6.760251 5.486569 2.143248 4.025364 2.503745 3.045780 5.194850 5.438172 1.099001 2.158162 3.014368 3.876469 4.779835 5.677276 3.515143 2.221406 2.599937 3.825031 5.457945 6.092513 0.000000 3.562608 6.553109 4.678909 2.772396 2.950429 3.296637 2.873276 6.915536 5.264936 2.123061 4.556313 3.320042 4.073229 5.674745 5.569305 1.100091 2.099583 2.416146 2.589933 5.350323 5.822760 4.098689 3.406897 3.799967 5.053096 6.209293 6.477950 1.768855 0.000000 3.316269 3.803430 2.631438 5.662066 4.489743 2.877269 2.903917 7.164952 5.189242 2.108647 4.075701 2.574988 3.894659 4.232347 3.325737 3.369721 4.515294 1.099583 2.129427 5.478266 5.942379 2.185250 3.059262 4.543383 4.570804 4.654336 5.145390 3.871962 3.502951 0.000000 4.076042 5.478137 4.120393 4.965496 4.514915 2.652979 3.246187 7.926955 6.044335 2.142318 4.851125 2.861749 4.264371 5.427976 4.858221 2.609556 4.044374 1.099622 2.173310 6.109220 6.709499 3.046862 2.818419 4.545296 5.007039 5.778544 6.398341 2.874872 2.393933 1.784739 0.000000 3.424120 5.676354 4.528810 3.574698 2.600225 7.117972 5.191091 2.836264 2.934970 3.992310 2.110342 3.847989 2.546320 3.360597 4.536605 4.012998 3.134914 5.426676 5.908564 1.099134 2.120152 4.527548 4.508945 2.126085 3.057423 3.804593 3.522825 4.302524 4.980615 5.787469 6.099955 0.000000 4.091618 4.957339 4.503355 5.309977 4.038136 8.000731 6.086256 2.657085 3.233230 4.837094 2.142728 4.306806 2.901961 2.580097 4.032599 5.296035 4.717477 6.154127 6.768311 1.099821 2.167788 4.624303 5.053132 3.053375 2.907007 2.789305 2.402041 5.546730 6.310310 6.206267 6.912352 1.781392 0.000000 0.4015132 0.3056395 0.2443066 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 821 RedAO= T EigKep= 1.91D-05 NBF= 821 NBsUse= 821 1.00D-06 EigRej= -1.00D+00 NBFU= 821 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 927 927 927 927 927 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1948.20069869928 -1948.28571044938 -0.085011750104 -1948.47883553975 -0.193125090364 -1948.49556084088 -0.016725301136 -1948.49792898839 -0.002368147505 -1948.49838089604 -0.000451907645 -1948.49856893914 -0.000188043104 -1948.49866453698 -0.000095597839 -1948.49869591276 -0.000031375780 -1948.49870542753 -0.000009514775 -1948.49871350223 -0.000008074699 -1948.49871890234 -0.000005400110 -1948.49872165948 -0.000002757138 -1948.49872305480 -0.000001395317 -1948.49872384052 -0.000000785721 -1948.49872429915 -0.000000458633 -1948.49872456336 -0.000000264205 -1948.49872473284 -0.000000169486 -1948.49872484632 -0.000000113480 -1948.49872491935 -0.000000073028 -1948.49872496718 -0.000000047831 -1948.49872499903 -0.000000031848 -1948.49872501950 -0.000000020469 -1948.49872503238 -0.000000012883 -1948.49872504070 -0.000000008322 -1948.49872504604 -0.000000005336 -1948.49872504962 -0.000000003582 -1948.49872505199 -0.000000002365 -1948.49872505356 -0.000000001576 -1948.49872505459 -0.000000001027 -1948.49872505528 -0.000000000690 -1948.49872505574 -0.000000000461 -1948.49872505604 -0.000000000304 -1948.49872506 33 1.942110984415e+03 -9.272086162818e+03 3.036411432063e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3932160000 LenX= 3930363526 LenY= 3929482744 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. PT20519.500S Sat Dec 2 17:21:37 2023 -18.76899 -18.74905 -18.74533 -18.74336 -18.74227 -16.35346 -16.35253 -16.35216 -14.05955 -14.05842 -10.01703 -10.01333 -10.01060 -10.00938 -9.93439 -9.93394 -9.93081 -9.93070 -9.92914 -9.92895 -2.29251 -1.44969 -1.44460 -1.44315 -1.00076 -0.99606 -0.99183 -0.98981 -0.92145 -0.91370 -0.90959 -0.90783 -0.89506 -0.87974 -0.72189 -0.69510 -0.69359 -0.65109 -0.60496 -0.55631 -0.52099 -0.51173 -0.50847 -0.50270 -0.49474 -0.48554 -0.47425 -0.46134 -0.45463 -0.44730 -0.43148 -0.42417 -0.42303 -0.42047 -0.41192 -0.41167 -0.40501 -0.40036 -0.39891 -0.38871 -0.38476 -0.37190 -0.35184 -0.34891 -0.34577 -0.34133 -0.32034 -0.30439 -0.29684 -0.29241 -0.28978 -0.28368 -0.27672 -0.27594 -0.27276 -0.27095 -0.26723 -0.24715 -0.24373 -0.24290 -0.24010 -0.13692 -0.12854 -0.12054 -0.09917 -0.05860 -0.04664 -0.04396 -0.03387 -0.02746 -0.00629 0.01293 0.01355 0.02149 0.03276 0.03503 0.04036 0.04173 0.04313 0.05306 0.05701 0.05932 0.06774 0.06980 0.07328 0.07416 0.08130 0.08215 0.08451 0.08756 0.09783 0.10066 0.10449 0.10703 0.11132 0.11839 0.11987 0.12354 0.12624 0.13026 0.13316 0.13682 0.14472 0.14901 0.15438 0.15639 0.16311 0.16574 0.17004 0.17301 0.17516 0.18867 0.18984 0.19228 0.19727 0.19998 0.20376 0.20733 0.21109 0.21746 0.22055 0.22428 0.22946 0.23766 0.24424 0.24492 0.25202 0.25779 0.26157 0.26550 0.26797 0.27277 0.27530 0.28138 0.28270 0.28997 0.29137 0.29251 0.29478 0.30175 0.30307 0.30874 0.31603 0.31782 0.31943 0.32285 0.32821 0.33209 0.33748 0.34269 0.34539 0.34980 0.35453 0.35711 0.35731 0.36875 0.37187 0.37319 0.37601 0.37780 0.38134 0.38367 0.38561 0.38726 0.38848 0.39394 0.40032 0.40484 0.40705 0.41098 0.41266 0.41391 0.41876 0.42204 0.42596 0.42947 0.43336 0.43443 0.44073 0.44138 0.44422 0.45440 0.45962 0.46029 0.46345 0.46641 0.47082 0.47468 0.47953 0.48294 0.48752 0.48964 0.49143 0.49716 0.50406 0.50534 0.50910 0.51699 0.52154 0.52712 0.52974 0.53462 0.53780 0.54595 0.55287 0.56122 0.56241 0.56649 0.57815 0.57890 0.58380 0.58909 0.59221 0.59852 0.60304 0.60383 0.60875 0.61890 0.62161 0.62949 0.63591 0.63803 0.65196 0.65476 0.66239 0.66441 0.67413 0.68251 0.69178 0.69335 0.69780 0.70260 0.71272 0.71841 0.72400 0.72592 0.72964 0.73365 0.74250 0.75145 0.75847 0.76026 0.76738 0.77408 0.78360 0.78780 0.79220 0.80128 0.80855 0.81613 0.81871 0.82975 0.83179 0.83573 0.85094 0.85485 0.86491 0.86830 0.87255 0.88120 0.88718 0.89728 0.90196 0.90847 0.91208 0.91542 0.92406 0.92893 0.93551 0.93655 0.94144 0.94672 0.95601 0.96232 0.96872 0.97422 0.98340 0.98479 0.98976 0.99256 0.99683 1.00538 1.00653 1.01828 1.02588 1.02736 1.03441 1.03792 1.04964 1.05320 1.05589 1.06858 1.08151 1.08774 1.08913 1.09384 1.10298 1.11654 1.12033 1.12161 1.13057 1.13454 1.14784 1.15258 1.15373 1.16570 1.17136 1.18316 1.18465 1.19727 1.20393 1.21164 1.21716 1.22167 1.22667 1.23500 1.23830 1.24334 1.25273 1.26438 1.27566 1.27801 1.28158 1.28975 1.29640 1.31089 1.31186 1.32180 1.34241 1.34684 1.35421 1.36881 1.37629 1.38310 1.39229 1.39879 1.42282 1.43089 1.43433 1.43883 1.45160 1.45976 1.46706 1.47419 1.48706 1.50440 1.50890 1.51190 1.52551 1.53986 1.54811 1.55903 1.57291 1.58066 1.58136 1.59761 1.60644 1.61261 1.62075 1.63318 1.64200 1.65131 1.65517 1.66754 1.67245 1.68423 1.69109 1.69760 1.70024 1.71051 1.71107 1.72572 1.73469 1.73914 1.74416 1.74908 1.75879 1.76404 1.77407 1.79301 1.79906 1.80959 1.81681 1.82767 1.83650 1.84207 1.84858 1.86935 1.87485 1.88429 1.89223 1.89742 1.90810 1.91477 1.93120 1.94021 1.95405 1.96082 1.97252 1.98326 1.99579 1.99796 2.00670 2.01630 2.02443 2.04007 2.04495 2.04931 2.05090 2.05496 2.06275 2.06997 2.08552 2.09753 2.09819 2.10034 2.10789 2.11988 2.12836 2.14044 2.14846 2.15997 2.17407 2.17756 2.18572 2.20560 2.21355 2.21715 2.22311 2.23795 2.24576 2.24752 2.26378 2.26817 2.27736 2.28518 2.28992 2.30267 2.30902 2.31892 2.32574 2.32934 2.34359 2.35149 2.35651 2.36484 2.37009 2.37439 2.38295 2.38993 2.39768 2.41504 2.42848 2.43793 2.45660 2.46546 2.46807 2.47542 2.48203 2.49244 2.49701 2.51594 2.52292 2.52657 2.53179 2.54408 2.55787 2.56699 2.57730 2.57971 2.58517 2.60747 2.61187 2.63263 2.63506 2.64197 2.65894 2.66698 2.67340 2.67396 2.69309 2.70904 2.71106 2.72242 2.72524 2.72729 2.73752 2.74762 2.76513 2.76903 2.77751 2.78119 2.78891 2.79495 2.80359 2.81691 2.82463 2.84033 2.85863 2.87178 2.87232 2.89046 2.90427 2.92874 2.93247 2.94461 2.94549 2.95542 2.96566 2.98934 2.99645 3.00274 3.01022 3.01887 3.02689 3.02865 3.03896 3.04088 3.05071 3.06556 3.07171 3.07812 3.08622 3.09562 3.10318 3.11377 3.11906 3.12852 3.13582 3.13818 3.14837 3.14864 3.15655 3.16534 3.17632 3.18587 3.18994 3.20827 3.21240 3.21569 3.21801 3.22487 3.23524 3.24564 3.25221 3.25431 3.27290 3.27765 3.28284 3.28610 3.29262 3.30468 3.31426 3.32514 3.32780 3.33617 3.34488 3.34905 3.35742 3.35881 3.37178 3.38030 3.38664 3.38926 3.39090 3.39835 3.40216 3.41367 3.41788 3.42557 3.43202 3.43777 3.45261 3.46529 3.47774 3.47850 3.48672 3.49912 3.50630 3.50710 3.51350 3.52242 3.52345 3.53516 3.55291 3.55796 3.56912 3.59709 3.60980 3.62781 3.63325 3.64330 3.65595 3.66888 3.67221 3.67925 3.69815 3.71392 3.72022 3.73057 3.74669 3.78270 3.79461 3.80938 3.83198 3.83465 3.86269 3.86864 3.87156 3.89145 3.90338 3.91117 3.91613 3.94301 3.95478 3.97372 3.99280 4.00025 4.01051 4.02380 4.04944 4.08550 4.10949 4.12210 4.12972 4.16309 4.19019 4.20250 4.21625 4.24519 4.26218 4.31683 4.36521 4.38272 4.40315 4.41883 4.42704 4.43165 4.46676 4.47665 4.48663 4.52966 4.53775 4.56393 4.57529 4.59049 4.60135 4.63972 4.64695 4.66677 4.67860 4.71642 4.75645 4.77776 4.78680 4.79824 4.81756 4.86094 4.94806 4.97206 5.00366 5.01274 5.03004 5.04530 5.04736 5.05005 5.06511 5.06828 5.07570 5.08072 5.08490 5.10114 5.10638 5.11417 5.12045 5.13354 5.13913 5.14563 5.16825 5.17850 5.18807 5.20081 5.21909 5.22693 5.24751 5.26116 5.28493 5.28953 5.33457 5.34511 5.37242 5.40090 5.40276 5.41173 5.41431 5.42237 5.42826 5.44730 5.45360 5.45678 5.46719 5.48785 5.50823 5.50921 5.52138 5.52858 5.67750 5.69913 5.70380 5.71668 5.75199 5.77702 5.78359 5.83923 5.88541 5.90004 5.90535 5.91199 5.92811 5.94378 6.03491 6.03733 6.04616 6.05005 6.13429 6.14760 6.17240 6.20166 6.30444 6.30607 6.31392 6.31894 6.33542 6.35065 6.35644 6.36189 6.42304 6.43441 6.43703 6.44479 6.44633 6.46225 6.47061 6.50976 6.56548 6.58637 6.60594 6.61871 6.64836 6.66109 6.67198 6.67613 6.68561 6.69592 6.70416 6.71000 6.73830 6.74372 6.75619 6.76936 6.95363 6.96300 6.97540 6.98815 7.04489 7.04787 7.06094 7.06538 7.10757 7.11684 7.13114 7.14537 7.16337 7.19552 7.22999 7.24712 22.36386 22.42834 22.45531 22.47014 22.49816 22.56792 23.21163 23.23365 23.25259 23.27483 32.59608 32.60378 43.67589 43.69803 43.72741 43.77222 43.79156 43.87545 43.92812 43.98343 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 Ti O O O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H 1.100894 -0.550911 -0.461866 -0.565331 -0.412824 -0.569898 -0.556670 -0.565223 -0.573184 0.054083 0.047995 -0.114734 -0.107253 -0.077297 0.407996 -0.112011 0.406688 -0.099664 0.390377 -0.118502 0.406549 0.171297 0.152330 0.166645 0.152161 0.183703 0.174679 0.186643 0.175918 0.169578 0.182423 0.170740 0.184668 -0.00000 10.6292 1.0543 -6.4142 12.4592 -134.1609 -154.8071 -205.8367 61.6173 4.9805 -25.7873 30.7740 10.1278 -40.9018 61.6173 4.9805 -25.7873 -280.7913 -2580.3364 -2080.6404 326.8405 -782.8455 -573.3006 -220.2368 -1018.7611 -798.7737 28.1196 -2123.4601 -31800.6495 -17172.4270 -1570.1583 -1570.0899 1860.8540 -11248.1075 -2617.9967 -10504.8969 -5474.7281 -3188.5746 -8971.5509 -3397.3092 -165.5247 -1317.4364 GINC-C63-1 MARCOF 2023-12-02T00:00:00.000+01:00 0 Step 2 - PBEPBE-GD3MBJ-SMDwater_def2-TZVP-TZVPD-SDD 0 1 Version=ES64L-G16RevC.01 HF=-1948.4987251 RMSD=9.709e-09 Dipole=4.1818376,0.4147852,-2.5235396 Quadrupole=22.879722,7.5297921,-30.4095141,45.810926,3.7028442,-19.1722519 PG=C01 [X(C10H12N2O8Ti1)] 0 0.0352 5.4211 4.4834 0 3.3322 7.092 6.1949 0 1.5667 5.8403 5.6034 0 -1.0205 3.9437 0.8211 0 -0.8125 5.0823 2.7402 0 0.6905 1.5536 5.778 0 -0.2224 3.5151 5.1755 0 -1.5302 9.0144 3.2557 0 -0.9285 7.1774 4.3926 0 1.5479 4.0654 3.3938 0 1.3296 6.857 3.1859 0 2.6957 4.8585 2.8893 0 2.1656 6.1001 2.2193 0 2.1715 7.6086 4.1462 0 2.433 6.8142 5.4045 0 0.8159 3.41 2.2796 0 -0.4162 4.1828 1.8673 0 1.9685 3.0551 4.3827 0 0.7454 2.6278 5.1722 0 0.3942 7.7716 2.5058 0 -0.7754 8.054 3.426 0 3.3423 5.1041 3.7411 0 3.2938 4.262 2.1828 0 1.5401 5.8433 1.3548 0 2.991 6.7291 1.8517 0 3.1152 7.9301 3.6835 0 1.6361 8.5138 4.4699 0 1.4742 3.2449 1.4152 0 0.4576 2.4226 2.6065 0 2.6801 3.5131 5.0848 0 2.4562 2.1935 3.9042 0 -0.0065 7.28 1.6081 0 0.8866 8.7049 2.1958 Gaussian 16 2-Dec-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 0 323.9825999999999 AuxInfo=1/0/N:12,13,16,18,14,20,17,19,15,21,10,11,4,5,6,7,2,3,8,9;1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16,17,18,19,20);/CRV:7.3,8.3,9.3,10.3,13.1,14-1,15.1,16-1,17.1,18-1,19.1,20-1;/rA:33TiO1OO1OO1OO1ON4N4CCCC3CC3CC3CC3HHHHHHHHHHHH/rB:;s1;;s1;;s1;;s1;s1;s1;s10;s11s12;s11;s2s3s14;s10;s4s5s16;s10;s6s7s18;s11;s8s9s20;s12;s12;s13;s13;s14;s14;s16;s16;s18;s18;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; NPROCSHARED=32 LINDAWORKERS=cib63-1:1,cib63-3:1,cib64-1:1,cib64-2:1 MEM=30000MB CHK=Ti-EDTA_conf1 #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 48 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 47.9479467 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 23.9800000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Grimme-D3(BJ) -0.0771008910 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.073248 0.000000 1.943096 2.243572 0.000000 4.087744 7.598389 5.758567 0.000000 1.967772 5.757811 3.799088 2.241120 0.000000 4.130734 6.150306 4.378814 5.762895 4.892746 0.000000 2.044064 5.144762 2.964883 4.447635 2.955507 2.245857 0.000000 4.107253 5.998121 5.017708 5.647926 4.030167 8.182728 5.969780 0.000000 2.005381 4.627002 3.078944 4.818806 2.670829 6.013952 3.811030 2.242577 0.000000 2.305084 4.493350 2.834247 3.637344 2.651936 3.567728 2.571235 5.829783 4.100573 0.000000 2.328258 3.622114 2.633287 4.427479 2.817233 5.937464 4.187542 3.582974 2.580271 2.807830 0.000000 3.152132 4.039882 3.099179 4.350224 3.518492 4.825741 3.942936 5.938349 4.557635 1.483568 2.438894 0.000000 3.182105 4.260307 3.446492 4.093441 3.190037 5.959105 4.596073 4.819358 3.931573 2.429199 1.485298 1.507142 0.000000 3.076140 2.410658 2.369831 5.888688 4.154911 6.443536 4.852521 4.058552 3.139530 3.675493 1.481848 3.068816 2.447152 0.000000 2.922088 1.229010 1.318529 6.416696 4.542163 5.554253 4.241185 5.016490 3.529240 3.518838 2.478207 3.196874 3.275201 1.510885 0.000000 3.083950 5.934515 4.185416 2.405083 2.379165 3.962417 3.078206 6.153556 4.658434 1.485535 3.600983 2.450211 3.010310 4.790625 4.895773 0.000000 2.929356 6.421999 4.542867 1.231618 1.314575 4.840563 3.380469 5.149078 3.950597 2.490316 3.455122 3.344395 3.235063 4.860626 5.249190 1.511715 0.000000 3.057081 4.630368 3.067392 4.733786 3.813307 2.415502 2.374905 7.001735 5.038459 1.474969 4.036702 2.451798 3.740478 4.564154 3.923094 2.424349 3.644961 0.000000 2.963335 5.259898 3.343744 4.876686 3.790283 1.234469 1.312992 7.045565 4.910049 2.423511 4.708801 3.740498 4.774249 5.281553 4.519724 2.997322 3.832715 1.517191 0.000000 3.092674 4.764783 3.834032 4.415021 2.956925 7.032682 5.062142 2.410439 2.379627 3.981895 1.474450 3.732308 2.452316 2.424103 3.670937 4.387773 3.734155 5.314748 5.804456 0.000000 2.950818 5.046249 3.889341 4.872386 3.050033 7.066539 4.895730 1.233326 1.313843 4.616025 2.433410 4.748453 3.731398 3.066152 3.968047 5.041151 4.188647 5.782150 5.899635 1.514755 0.000000 3.404175 3.158003 2.676361 5.376519 4.273715 4.877197 4.158066 6.266364 4.791947 2.102234 2.726145 1.097258 2.166221 2.794172 2.553070 3.374708 4.299563 2.548995 3.863159 4.163270 5.075101 0.000000 4.153883 4.909921 4.144202 4.535276 4.224368 5.199814 4.677368 6.856194 5.586644 2.133856 3.405630 1.101217 2.157030 4.039088 4.199292 2.622072 3.724233 2.837708 4.254582 4.563913 5.699403 1.771943 0.000000 3.497301 5.310126 4.248684 3.232644 2.834287 6.219971 4.808812 4.805834 4.135461 2.705275 2.103527 2.158688 1.097523 3.362568 4.259106 2.701975 2.616682 4.138329 5.054061 2.521156 3.812952 3.080385 2.502310 0.000000 4.168149 4.371670 4.110213 4.991265 4.238867 6.891584 5.630576 5.256906 4.692507 3.399398 2.134642 2.159389 1.100934 2.590334 3.597359 3.991313 4.253575 4.577089 5.734902 2.873678 4.291800 2.516718 2.507568 1.771062 0.000000 4.052323 2.656432 3.232821 6.417845 4.942328 7.136235 5.732178 4.789411 4.173834 4.180462 2.141849 3.200228 2.528739 1.099101 2.161590 5.262036 5.460002 5.056622 5.995545 2.969165 3.901080 2.835695 3.967235 3.501217 2.193928 0.000000 3.482507 2.806046 2.904693 6.423167 4.556610 7.144905 5.379488 3.427877 2.892942 4.577558 2.118392 4.120955 3.342382 1.100374 2.096942 5.614171 5.453716 5.469506 5.994295 2.439440 2.667672 3.881794 5.104566 4.104222 3.446140 1.773941 0.000000 4.027458 6.410762 4.928050 2.657970 3.218798 4.744334 4.134164 6.760251 5.486569 2.143248 4.025364 2.503745 3.045780 5.194850 5.438172 1.099001 2.158162 3.014368 3.876469 4.779835 5.677276 3.515143 2.221406 2.599937 3.825031 5.457945 6.092513 0.000000 3.562608 6.553109 4.678909 2.772396 2.950429 3.296637 2.873276 6.915536 5.264936 2.123061 4.556313 3.320042 4.073229 5.674745 5.569305 1.100091 2.099583 2.416146 2.589933 5.350323 5.822760 4.098689 3.406897 3.799967 5.053096 6.209293 6.477950 1.768855 0.000000 3.316269 3.803430 2.631438 5.662066 4.489743 2.877269 2.903917 7.164952 5.189242 2.108647 4.075701 2.574988 3.894659 4.232347 3.325737 3.369721 4.515294 1.099583 2.129427 5.478266 5.942379 2.185250 3.059262 4.543383 4.570804 4.654336 5.145390 3.871962 3.502951 0.000000 4.076042 5.478137 4.120393 4.965496 4.514915 2.652979 3.246187 7.926955 6.044335 2.142318 4.851125 2.861749 4.264371 5.427976 4.858221 2.609556 4.044374 1.099622 2.173310 6.109220 6.709499 3.046862 2.818419 4.545296 5.007039 5.778544 6.398341 2.874872 2.393933 1.784739 0.000000 3.424120 5.676354 4.528810 3.574698 2.600225 7.117972 5.191091 2.836264 2.934970 3.992310 2.110342 3.847989 2.546320 3.360597 4.536605 4.012998 3.134914 5.426676 5.908564 1.099134 2.120152 4.527548 4.508945 2.126085 3.057423 3.804593 3.522825 4.302524 4.980615 5.787469 6.099955 0.000000 4.091618 4.957339 4.503355 5.309977 4.038136 8.000731 6.086256 2.657085 3.233230 4.837094 2.142728 4.306806 2.901961 2.580097 4.032599 5.296035 4.717477 6.154127 6.768311 1.099821 2.167788 4.624303 5.053132 3.053375 2.907007 2.789305 2.402041 5.546730 6.310310 6.206267 6.912352 1.781392 0.000000 0.4015132 0.3056395 0.2443066 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 821 RedAO= T EigKep= 1.91D-05 NBF= 821 NBsUse= 821 1.00D-06 EigRej= -1.00D+00 NBFU= 821 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 927 927 927 927 927 MxSgAt= 33 MxSgA2= 33. -18.76899 -18.74905 -18.74533 -18.74336 -18.74227 -16.35346 -16.35253 -16.35216 -14.05955 -14.05842 -10.01703 -10.01333 -10.01060 -10.00938 -9.93439 -9.93394 -9.93081 -9.93070 -9.92914 -9.92895 -2.29251 -1.44969 -1.44460 -1.44315 -1.00076 -0.99606 -0.99183 -0.98981 -0.92145 -0.91370 -0.90959 -0.90783 -0.89506 -0.87974 -0.72189 -0.69510 -0.69359 -0.65109 -0.60496 -0.55631 -0.52099 -0.51173 -0.50847 -0.50270 -0.49474 -0.48554 -0.47425 -0.46134 -0.45463 -0.44730 -0.43148 -0.42417 -0.42303 -0.42047 -0.41192 -0.41167 -0.40501 -0.40036 -0.39891 -0.38871 -0.38476 -0.37190 -0.35184 -0.34891 -0.34577 -0.34133 -0.32034 -0.30439 -0.29684 -0.29241 -0.28978 -0.28368 -0.27672 -0.27594 -0.27276 -0.27095 -0.26723 -0.24715 -0.24373 -0.24290 -0.24010 -0.13692 -0.12854 -0.12054 -0.09917 -0.05860 -0.04664 -0.04396 -0.03387 -0.02746 -0.00629 0.01293 0.01355 0.02149 0.03276 0.03503 0.04036 0.04173 0.04313 0.05306 0.05701 0.05932 0.06774 0.06980 0.07328 0.07416 0.08130 0.08215 0.08451 0.08756 0.09783 0.10066 0.10449 0.10703 0.11132 0.11839 0.11987 0.12354 0.12624 0.13026 0.13316 0.13682 0.14472 0.14901 0.15438 0.15639 0.16311 0.16574 0.17004 0.17301 0.17516 0.18867 0.18984 0.19228 0.19727 0.19998 0.20376 0.20733 0.21109 0.21746 0.22055 0.22428 0.22946 0.23766 0.24424 0.24492 0.25202 0.25779 0.26157 0.26550 0.26797 0.27277 0.27530 0.28138 0.28270 0.28997 0.29137 0.29251 0.29478 0.30175 0.30307 0.30874 0.31603 0.31782 0.31943 0.32285 0.32821 0.33209 0.33748 0.34269 0.34539 0.34980 0.35453 0.35711 0.35731 0.36875 0.37187 0.37319 0.37601 0.37780 0.38134 0.38367 0.38561 0.38726 0.38848 0.39394 0.40032 0.40484 0.40705 0.41098 0.41266 0.41391 0.41876 0.42204 0.42596 0.42947 0.43336 0.43443 0.44073 0.44138 0.44422 0.45440 0.45962 0.46029 0.46345 0.46641 0.47082 0.47468 0.47953 0.48294 0.48752 0.48964 0.49143 0.49716 0.50406 0.50534 0.50910 0.51699 0.52154 0.52712 0.52974 0.53462 0.53780 0.54595 0.55287 0.56122 0.56241 0.56649 0.57815 0.57890 0.58380 0.58909 0.59221 0.59852 0.60304 0.60383 0.60875 0.61890 0.62161 0.62949 0.63591 0.63803 0.65196 0.65476 0.66239 0.66441 0.67413 0.68251 0.69178 0.69335 0.69780 0.70260 0.71272 0.71841 0.72400 0.72592 0.72964 0.73365 0.74250 0.75145 0.75847 0.76026 0.76738 0.77408 0.78360 0.78780 0.79220 0.80128 0.80855 0.81613 0.81871 0.82975 0.83179 0.83573 0.85094 0.85485 0.86491 0.86830 0.87255 0.88120 0.88718 0.89728 0.90196 0.90847 0.91208 0.91542 0.92406 0.92893 0.93551 0.93655 0.94144 0.94672 0.95601 0.96232 0.96872 0.97422 0.98340 0.98479 0.98976 0.99256 0.99683 1.00538 1.00653 1.01828 1.02588 1.02736 1.03441 1.03792 1.04964 1.05320 1.05589 1.06858 1.08151 1.08774 1.08913 1.09384 1.10298 1.11654 1.12033 1.12161 1.13057 1.13454 1.14784 1.15258 1.15373 1.16570 1.17136 1.18316 1.18465 1.19727 1.20393 1.21164 1.21716 1.22167 1.22667 1.23500 1.23830 1.24334 1.25273 1.26438 1.27566 1.27801 1.28158 1.28975 1.29640 1.31089 1.31186 1.32180 1.34241 1.34684 1.35421 1.36881 1.37629 1.38310 1.39229 1.39879 1.42282 1.43089 1.43433 1.43883 1.45160 1.45976 1.46706 1.47419 1.48706 1.50440 1.50890 1.51190 1.52551 1.53986 1.54811 1.55903 1.57291 1.58066 1.58136 1.59761 1.60644 1.61261 1.62075 1.63318 1.64200 1.65131 1.65517 1.66754 1.67245 1.68423 1.69109 1.69760 1.70024 1.71051 1.71107 1.72572 1.73469 1.73914 1.74417 1.74908 1.75879 1.76404 1.77407 1.79301 1.79906 1.80959 1.81681 1.82767 1.83650 1.84207 1.84858 1.86935 1.87485 1.88429 1.89223 1.89742 1.90810 1.91477 1.93120 1.94021 1.95405 1.96082 1.97252 1.98326 1.99579 1.99796 2.00670 2.01630 2.02443 2.04007 2.04495 2.04931 2.05090 2.05496 2.06275 2.06997 2.08552 2.09753 2.09819 2.10034 2.10789 2.11988 2.12836 2.14044 2.14846 2.15997 2.17407 2.17756 2.18572 2.20560 2.21355 2.21715 2.22311 2.23795 2.24576 2.24752 2.26378 2.26817 2.27736 2.28518 2.28992 2.30267 2.30902 2.31892 2.32574 2.32934 2.34359 2.35149 2.35651 2.36484 2.37009 2.37439 2.38295 2.38993 2.39768 2.41504 2.42848 2.43793 2.45660 2.46546 2.46807 2.47542 2.48203 2.49244 2.49701 2.51594 2.52292 2.52657 2.53179 2.54408 2.55787 2.56699 2.57730 2.57971 2.58517 2.60747 2.61187 2.63263 2.63506 2.64197 2.65894 2.66698 2.67340 2.67396 2.69309 2.70904 2.71106 2.72242 2.72524 2.72729 2.73752 2.74762 2.76513 2.76903 2.77751 2.78119 2.78891 2.79495 2.80359 2.81691 2.82463 2.84033 2.85863 2.87178 2.87232 2.89046 2.90427 2.92874 2.93247 2.94461 2.94549 2.95542 2.96566 2.98934 2.99645 3.00274 3.01022 3.01887 3.02689 3.02865 3.03896 3.04088 3.05071 3.06556 3.07171 3.07812 3.08622 3.09562 3.10318 3.11377 3.11906 3.12852 3.13582 3.13818 3.14837 3.14864 3.15655 3.16534 3.17632 3.18587 3.18994 3.20827 3.21240 3.21569 3.21801 3.22487 3.23524 3.24564 3.25221 3.25431 3.27290 3.27765 3.28284 3.28610 3.29262 3.30468 3.31426 3.32514 3.32780 3.33617 3.34488 3.34905 3.35742 3.35881 3.37178 3.38030 3.38664 3.38926 3.39090 3.39835 3.40216 3.41367 3.41788 3.42557 3.43202 3.43777 3.45261 3.46529 3.47774 3.47850 3.48672 3.49912 3.50630 3.50710 3.51350 3.52242 3.52345 3.53516 3.55291 3.55796 3.56912 3.59709 3.60980 3.62781 3.63325 3.64330 3.65595 3.66888 3.67221 3.67925 3.69815 3.71392 3.72022 3.73057 3.74669 3.78270 3.79461 3.80938 3.83198 3.83465 3.86269 3.86864 3.87156 3.89145 3.90338 3.91117 3.91613 3.94301 3.95478 3.97372 3.99280 4.00025 4.01051 4.02380 4.04944 4.08550 4.10949 4.12210 4.12972 4.16309 4.19019 4.20250 4.21625 4.24519 4.26218 4.31683 4.36521 4.38272 4.40315 4.41883 4.42704 4.43165 4.46676 4.47665 4.48663 4.52966 4.53775 4.56393 4.57529 4.59049 4.60135 4.63972 4.64695 4.66677 4.67860 4.71642 4.75645 4.77776 4.78680 4.79824 4.81756 4.86094 4.94806 4.97206 5.00366 5.01274 5.03004 5.04530 5.04736 5.05005 5.06511 5.06828 5.07570 5.08072 5.08490 5.10114 5.10638 5.11417 5.12045 5.13354 5.13913 5.14563 5.16825 5.17850 5.18807 5.20081 5.21909 5.22693 5.24751 5.26116 5.28493 5.28953 5.33457 5.34511 5.37242 5.40090 5.40276 5.41173 5.41431 5.42236 5.42826 5.44730 5.45360 5.45678 5.46719 5.48785 5.50823 5.50921 5.52138 5.52858 5.67750 5.69913 5.70380 5.71668 5.75199 5.77702 5.78359 5.83923 5.88541 5.90004 5.90535 5.91199 5.92811 5.94378 6.03491 6.03733 6.04616 6.05005 6.13429 6.14760 6.17240 6.20166 6.30444 6.30607 6.31392 6.31894 6.33542 6.35065 6.35644 6.36189 6.42304 6.43441 6.43703 6.44479 6.44633 6.46225 6.47061 6.50976 6.56548 6.58637 6.60594 6.61871 6.64836 6.66109 6.67198 6.67613 6.68561 6.69592 6.70416 6.71000 6.73830 6.74372 6.75619 6.76936 6.95363 6.96300 6.97540 6.98815 7.04489 7.04787 7.06094 7.06538 7.10757 7.11684 7.13114 7.14537 7.16337 7.19552 7.22999 7.24712 22.36386 22.42834 22.45531 22.47014 22.49816 22.56792 23.21163 23.23365 23.25259 23.27483 32.59608 32.60378 43.67589 43.69803 43.72741 43.77222 43.79156 43.87545 43.92812 43.98343 10.6292 1.0543 -6.4143 12.4593 -134.1606 -154.8070 -205.8369 61.6176 4.9809 -25.7877 30.7742 10.1278 -40.9021 61.6176 4.9809 -25.7877 -280.7906 -2580.3338 -2080.6397 326.8430 -782.8437 -573.2992 -220.2343 -1018.7621 -798.7746 28.1221 -2123.4571 -31800.6127 -17172.4141 -1570.1532 -1570.0856 1860.8714 -11248.1008 -2617.9812 -10504.8935 -5474.7155 -3188.5666 -8971.5498 -3397.2998 -165.5075 -1317.4203 1 Closed 1 1 1 -1948.49872505626 -1948.49872505627 -0.000000000006 -1948.49872505643 -0.000000000156 -1948.49872505649 -0.000000000066 -1948.49872505653 -0.000000000037 -1948.49872506 5 1.942111014438e+03 -9.272086530988e+03 3.036411770209e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3932160000 LenX= 3930363526 LenY= 3929482744 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. PT26542.400S Sat Dec 2 17:35:38 2023 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 Ti O O O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H 1.100873 -0.550908 -0.461864 -0.565327 -0.412821 -0.569896 -0.556668 -0.565222 -0.573183 0.054083 0.047996 -0.114734 -0.107253 -0.077297 0.407996 -0.112011 0.406688 -0.099664 0.390377 -0.118502 0.406549 0.171297 0.152330 0.166645 0.152161 0.183703 0.174679 0.186643 0.175918 0.169578 0.182423 0.170740 0.184668 -0.00000 -18.76899 -18.74905 -18.74533 -18.74336 -18.74227 -16.35346 -16.35253 -16.35216 -14.05955 -14.05842 -10.01703 -10.01333 -10.01060 -10.00938 -9.93439 -9.93394 -9.93081 -9.93070 -9.92914 -9.92895 -2.29251 -1.44969 -1.44460 -1.44315 -1.00076 -0.99606 -0.99183 -0.98981 -0.92145 -0.91370 -0.90959 -0.90783 -0.89506 -0.87974 -0.72189 -0.69510 -0.69359 -0.65109 -0.60496 -0.55631 -0.52099 -0.51173 -0.50847 -0.50270 -0.49474 -0.48554 -0.47425 -0.46134 -0.45463 -0.44730 -0.43148 -0.42417 -0.42303 -0.42047 -0.41192 -0.41167 -0.40501 -0.40036 -0.39891 -0.38871 -0.38476 -0.37190 -0.35184 -0.34891 -0.34577 -0.34133 -0.32034 -0.30439 -0.29684 -0.29241 -0.28978 -0.28368 -0.27672 -0.27594 -0.27276 -0.27095 -0.26723 -0.24715 -0.24373 -0.24290 -0.24010 -0.13692 -0.12854 -0.12054 -0.09917 -0.05860 -0.04664 -0.04396 -0.03387 -0.02746 -0.00629 0.01293 0.01355 0.02149 0.03276 0.03503 0.04036 0.04173 0.04313 0.05306 0.05701 0.05932 0.06774 0.06980 0.07328 0.07416 0.08130 0.08215 0.08451 0.08756 0.09783 0.10066 0.10449 0.10703 0.11132 0.11839 0.11987 0.12354 0.12624 0.13026 0.13316 0.13682 0.14472 0.14901 0.15438 0.15639 0.16311 0.16574 0.17004 0.17301 0.17516 0.18867 0.18984 0.19228 0.19727 0.19998 0.20376 0.20733 0.21109 0.21746 0.22055 0.22428 0.22946 0.23766 0.24424 0.24492 0.25202 0.25779 0.26157 0.26550 0.26797 0.27277 0.27530 0.28138 0.28270 0.28997 0.29137 0.29251 0.29478 0.30175 0.30307 0.30874 0.31603 0.31782 0.31943 0.32285 0.32821 0.33209 0.33748 0.34269 0.34539 0.34980 0.35453 0.35711 0.35731 0.36875 0.37187 0.37319 0.37601 0.37780 0.38134 0.38367 0.38561 0.38726 0.38848 0.39394 0.40032 0.40484 0.40705 0.41098 0.41266 0.41391 0.41876 0.42204 0.42596 0.42947 0.43336 0.43443 0.44073 0.44138 0.44422 0.45440 0.45962 0.46029 0.46345 0.46641 0.47082 0.47468 0.47953 0.48294 0.48752 0.48964 0.49143 0.49716 0.50406 0.50534 0.50910 0.51699 0.52154 0.52712 0.52974 0.53462 0.53780 0.54595 0.55287 0.56122 0.56241 0.56649 0.57815 0.57890 0.58380 0.58909 0.59221 0.59852 0.60304 0.60383 0.60875 0.61890 0.62161 0.62949 0.63591 0.63803 0.65196 0.65476 0.66239 0.66441 0.67413 0.68251 0.69178 0.69335 0.69780 0.70260 0.71272 0.71841 0.72400 0.72592 0.72964 0.73365 0.74250 0.75145 0.75847 0.76026 0.76738 0.77408 0.78360 0.78780 0.79220 0.80128 0.80855 0.81613 0.81871 0.82975 0.83179 0.83573 0.85094 0.85485 0.86491 0.86830 0.87255 0.88120 0.88718 0.89728 0.90196 0.90847 0.91208 0.91542 0.92406 0.92893 0.93551 0.93655 0.94144 0.94672 0.95601 0.96232 0.96872 0.97422 0.98340 0.98479 0.98976 0.99256 0.99683 1.00538 1.00653 1.01828 1.02588 1.02736 1.03441 1.03792 1.04964 1.05320 1.05589 1.06858 1.08151 1.08774 1.08913 1.09384 1.10298 1.11654 1.12033 1.12161 1.13057 1.13454 1.14784 1.15258 1.15373 1.16570 1.17136 1.18316 1.18465 1.19727 1.20393 1.21164 1.21716 1.22167 1.22667 1.23500 1.23830 1.24334 1.25273 1.26438 1.27566 1.27801 1.28158 1.28975 1.29640 1.31089 1.31186 1.32180 1.34241 1.34684 1.35421 1.36881 1.37629 1.38310 1.39229 1.39879 1.42282 1.43089 1.43433 1.43883 1.45160 1.45976 1.46706 1.47419 1.48706 1.50440 1.50890 1.51190 1.52551 1.53986 1.54811 1.55903 1.57291 1.58066 1.58136 1.59761 1.60644 1.61261 1.62075 1.63318 1.64200 1.65131 1.65517 1.66754 1.67245 1.68423 1.69109 1.69760 1.70024 1.71051 1.71107 1.72572 1.73469 1.73914 1.74417 1.74908 1.75879 1.76404 1.77407 1.79301 1.79906 1.80959 1.81681 1.82767 1.83650 1.84207 1.84858 1.86935 1.87485 1.88429 1.89223 1.89742 1.90810 1.91477 1.93120 1.94021 1.95405 1.96082 1.97252 1.98326 1.99579 1.99796 2.00670 2.01630 2.02443 2.04007 2.04495 2.04931 2.05090 2.05496 2.06275 2.06997 2.08552 2.09753 2.09819 2.10034 2.10789 2.11988 2.12836 2.14044 2.14846 2.15997 2.17407 2.17756 2.18572 2.20560 2.21355 2.21715 2.22311 2.23795 2.24576 2.24752 2.26378 2.26817 2.27736 2.28518 2.28992 2.30267 2.30902 2.31892 2.32574 2.32934 2.34359 2.35149 2.35651 2.36484 2.37009 2.37439 2.38295 2.38993 2.39768 2.41504 2.42848 2.43793 2.45660 2.46546 2.46807 2.47542 2.48203 2.49244 2.49701 2.51594 2.52292 2.52657 2.53179 2.54408 2.55787 2.56699 2.57730 2.57971 2.58517 2.60747 2.61187 2.63263 2.63506 2.64197 2.65894 2.66698 2.67340 2.67396 2.69309 2.70904 2.71106 2.72242 2.72524 2.72729 2.73752 2.74762 2.76513 2.76903 2.77751 2.78119 2.78891 2.79495 2.80359 2.81691 2.82463 2.84033 2.85863 2.87178 2.87232 2.89046 2.90427 2.92874 2.93247 2.94461 2.94549 2.95542 2.96566 2.98934 2.99645 3.00274 3.01022 3.01887 3.02689 3.02865 3.03896 3.04088 3.05071 3.06556 3.07171 3.07812 3.08622 3.09562 3.10318 3.11377 3.11906 3.12852 3.13582 3.13818 3.14837 3.14864 3.15655 3.16534 3.17632 3.18587 3.18994 3.20827 3.21240 3.21569 3.21801 3.22487 3.23524 3.24564 3.25221 3.25431 3.27290 3.27765 3.28284 3.28610 3.29262 3.30468 3.31426 3.32514 3.32780 3.33617 3.34488 3.34905 3.35742 3.35881 3.37178 3.38030 3.38664 3.38926 3.39090 3.39835 3.40216 3.41367 3.41788 3.42557 3.43202 3.43777 3.45261 3.46529 3.47774 3.47850 3.48672 3.49912 3.50630 3.50710 3.51350 3.52242 3.52345 3.53516 3.55291 3.55796 3.56912 3.59709 3.60980 3.62781 3.63325 3.64330 3.65595 3.66888 3.67221 3.67925 3.69815 3.71392 3.72022 3.73057 3.74669 3.78270 3.79461 3.80938 3.83198 3.83465 3.86269 3.86864 3.87156 3.89145 3.90338 3.91117 3.91613 3.94301 3.95478 3.97372 3.99280 4.00025 4.01051 4.02380 4.04944 4.08550 4.10949 4.12210 4.12972 4.16309 4.19019 4.20250 4.21625 4.24519 4.26218 4.31683 4.36521 4.38272 4.40315 4.41883 4.42704 4.43165 4.46676 4.47665 4.48663 4.52966 4.53775 4.56393 4.57529 4.59049 4.60135 4.63972 4.64695 4.66677 4.67860 4.71642 4.75645 4.77776 4.78680 4.79824 4.81756 4.86094 4.94806 4.97206 5.00366 5.01274 5.03004 5.04530 5.04736 5.05005 5.06511 5.06828 5.07570 5.08072 5.08490 5.10114 5.10638 5.11417 5.12045 5.13354 5.13913 5.14563 5.16825 5.17850 5.18807 5.20081 5.21909 5.22693 5.24751 5.26116 5.28493 5.28953 5.33457 5.34511 5.37242 5.40090 5.40276 5.41173 5.41431 5.42236 5.42826 5.44730 5.45360 5.45678 5.46719 5.48785 5.50823 5.50921 5.52138 5.52858 5.67750 5.69913 5.70380 5.71668 5.75199 5.77702 5.78359 5.83923 5.88541 5.90004 5.90535 5.91199 5.92811 5.94378 6.03491 6.03733 6.04616 6.05005 6.13429 6.14760 6.17240 6.20166 6.30444 6.30607 6.31392 6.31894 6.33542 6.35065 6.35644 6.36189 6.42304 6.43441 6.43703 6.44479 6.44633 6.46225 6.47061 6.50976 6.56548 6.58637 6.60594 6.61871 6.64836 6.66109 6.67198 6.67613 6.68561 6.69592 6.70416 6.71000 6.73830 6.74372 6.75619 6.76936 6.95363 6.96300 6.97540 6.98815 7.04489 7.04787 7.06094 7.06538 7.10757 7.11684 7.13114 7.14537 7.16337 7.19552 7.22999 7.24712 22.36386 22.42834 22.45531 22.47014 22.49816 22.56792 23.21163 23.23365 23.25259 23.27483 32.59608 32.60378 43.67589 43.69803 43.72741 43.77222 43.79156 43.87545 43.92812 43.98343 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 Ti O O O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H 1.100873 -0.550908 -0.461864 -0.565327 -0.412821 -0.569896 -0.556668 -0.565222 -0.573183 0.054083 0.047996 -0.114734 -0.107253 -0.077297 0.407996 -0.112011 0.406688 -0.099664 0.390377 -0.118502 0.406549 0.171297 0.152330 0.166645 0.152161 0.183703 0.174679 0.186643 0.175918 0.169578 0.182423 0.170740 0.184668 -0.00000 10.6292 1.0543 -6.4143 12.4593 -134.1606 -154.8070 -205.8369 61.6176 4.9809 -25.7877 30.7742 10.1278 -40.9021 61.6176 4.9809 -25.7877 -280.7906 -2580.3338 -2080.6397 326.8430 -782.8437 -573.2992 -220.2343 -1018.7621 -798.7746 28.1221 -2123.4571 -31800.6127 -17172.4141 -1570.1532 -1570.0856 1860.8714 -11248.1008 -2617.9812 -10504.8935 -5474.7155 -3188.5666 -8971.5498 -3397.2998 -165.5075 -1317.4203 GINC-C63-1 MARCOF 2023-12-02T00:00:00.000+01:00 0 Step 3 - PBEPBE-GD3MBJ-SMDwater_def2-TZVP-TZVPD-SDD 0 1 Version=ES64L-G16RevC.01 HF=-1948.4987251 RMSD=3.482e-09 Dipole=4.1818574,0.4147747,-2.5235655 Quadrupole=22.879897,7.5297763,-30.4096733,45.8111847,3.7031404,-19.1725379 PG=C01 [X(C10H12N2O8Ti1)] 0 0.0352 5.4211 4.4834 0 3.3322 7.092 6.1949 0 1.5667 5.8403 5.6034 0 -1.0205 3.9437 0.8211 0 -0.8125 5.0823 2.7402 0 0.6905 1.5536 5.778 0 -0.2224 3.5151 5.1755 0 -1.5302 9.0144 3.2557 0 -0.9285 7.1774 4.3926 0 1.5479 4.0654 3.3938 0 1.3296 6.857 3.1859 0 2.6957 4.8585 2.8893 0 2.1656 6.1001 2.2193 0 2.1715 7.6086 4.1462 0 2.433 6.8142 5.4045 0 0.8159 3.41 2.2796 0 -0.4162 4.1828 1.8673 0 1.9685 3.0551 4.3827 0 0.7454 2.6278 5.1722 0 0.3942 7.7716 2.5058 0 -0.7754 8.054 3.426 0 3.3423 5.1041 3.7411 0 3.2938 4.262 2.1828 0 1.5401 5.8433 1.3548 0 2.991 6.7291 1.8517 0 3.1152 7.9301 3.6835 0 1.6361 8.5138 4.4699 0 1.4742 3.2449 1.4152 0 0.4576 2.4226 2.6065 0 2.6801 3.5131 5.0848 0 2.4562 2.1935 3.9042 0 -0.0065 7.28 1.6081 0 0.8866 8.7049 2.1958 Gaussian 16 GINC-C63-1 MARCOF Step 4 - PBEPBE-GD3MBJ-SMD(water)_def2-TZVP-TZVPD-SDD ES64L-G16RevC.01 2-Dec-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 0 323.9825999999999 AuxInfo=1/0/N:12,13,16,18,14,20,17,19,15,21,10,11,4,5,6,7,2,3,8,9;1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16,17,18,19,20);/CRV:7.3,8.3,9.3,10.3,13.1,14-1,15.1,16-1,17.1,18-1,19.1,20-1;/rA:33TiO1OO1OO1OO1ON4N4CCCC3CC3CC3CC3HHHHHHHHHHHH/rB:;s1;;s1;;s1;;s1;s1;s1;s10;s11s12;s11;s2s3s14;s10;s4s5s16;s10;s6s7s18;s11;s8s9s20;s12;s12;s13;s13;s14;s14;s16;s16;s18;s18;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; NPROCSHARED=32 LINDAWORKERS=cib63-1:1,cib63-3:1,cib64-1:1,cib64-2:1 MEM=30000MB CHK=Ti-EDTA_conf1 #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 48 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 47.9479467 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 23.9800000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (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 1 1 1 1 1 1 2 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 16 18 18 18 20 20 20 3 5 7 9 10 11 15 15 17 17 19 19 21 21 12 16 18 13 14 20 13 22 23 24 25 15 26 27 17 28 29 19 30 31 21 32 33 1.9431 1.9678 2.0441 2.0054 2.3051 2.3283 1.229 1.3185 1.2316 1.3146 1.2345 1.313 1.2333 1.3138 1.4836 1.4855 1.475 1.4853 1.4818 1.4744 1.5071 1.0973 1.1012 1.0975 1.1009 1.5109 1.0991 1.1004 1.5117 1.099 1.1001 1.5172 1.0996 1.0996 1.5148 1.0991 1.0998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 3 3 5 5 5 5 7 7 7 9 9 10 1 1 1 1 1 1 1 12 12 16 1 1 1 13 13 14 10 10 10 13 13 22 11 11 11 12 12 24 11 11 11 15 15 26 2 2 3 10 10 10 17 17 28 4 4 5 10 10 10 19 19 30 6 6 7 11 11 11 21 21 32 8 8 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 5 7 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 5 7 9 10 11 7 9 10 11 9 10 11 10 11 11 15 17 19 21 12 16 18 16 18 18 13 14 20 14 20 20 13 22 23 22 23 23 12 24 25 24 25 25 15 26 27 26 27 27 3 14 14 17 28 29 28 29 29 5 16 16 19 30 31 30 31 31 7 18 18 21 32 33 32 33 33 9 20 20 152.5362 96.0463 102.4695 83.2295 75.5212 94.8826 84.4715 76.2725 81.489 140.4806 72.2022 146.4937 144.0028 72.651 74.6005 126.1745 125.1821 122.4387 124.1696 110.7355 106.8968 105.8467 111.2249 111.9346 109.9486 111.1804 105.5169 106.6729 111.1261 111.9008 110.1652 108.6298 108.1549 110.4139 111.5909 110.6134 107.4114 109.1762 108.1233 110.3729 110.969 110.8184 107.3351 111.7993 111.3069 109.3563 110.8421 105.7681 107.5164 123.4114 122.9147 113.5953 112.3729 111.1644 109.4877 110.517 105.928 107.0963 123.2965 122.1633 114.4814 108.1746 109.1071 111.8033 107.8638 111.3035 108.493 123.6443 122.4315 113.9035 108.9828 109.3032 111.8615 107.3406 111.0215 108.213 123.3552 122.2656 114.3633 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 7 9 10 11 3 7 9 10 11 3 5 9 10 11 3 5 7 10 11 3 3 3 5 5 5 7 7 7 9 9 9 11 11 11 3 3 3 5 5 5 7 7 7 9 9 9 10 10 10 1 1 1 1 1 1 1 1 1 1 1 16 16 16 18 18 18 1 1 1 12 12 12 18 18 18 1 1 1 12 12 12 16 16 16 1 1 1 14 14 14 20 20 20 1 1 1 13 13 13 20 20 20 1 1 1 13 13 13 14 14 14 10 10 10 22 22 22 23 23 23 11 11 26 26 27 27 10 10 28 28 29 29 10 10 30 30 31 31 11 11 32 32 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 7 7 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 3 3 3 3 3 5 5 5 5 5 7 7 7 7 7 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 17 17 19 19 21 21 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 15 15 15 15 15 17 17 17 17 17 19 19 19 19 19 21 21 21 21 21 12 16 18 12 16 18 12 16 18 12 16 18 12 16 18 13 14 20 13 14 20 13 14 20 13 14 20 13 14 20 2 14 4 16 6 18 8 20 13 22 23 13 22 23 13 22 23 17 28 29 17 28 29 17 28 29 19 30 31 19 30 31 19 30 31 12 24 25 12 24 25 12 24 25 15 26 27 15 26 27 15 26 27 21 32 33 21 32 33 21 32 33 11 24 25 11 24 25 11 24 25 2 3 2 3 2 3 4 5 4 5 4 5 6 7 6 7 6 7 8 9 8 9 8 9 48.4036 161.319 -53.8072 90.109 14.322 54.5742 -58.6029 161.082 11.7236 87.8464 -54.2605 100.504 -172.2699 26.6188 18.5546 94.7576 -58.315 -149.2916 -0.9222 24.473 -58.3459 -179.6491 63.1649 103.2418 -18.0613 -135.2473 -156.9447 81.7521 -35.4339 43.573 -77.7301 165.0838 18.448 -102.8551 139.9589 98.3916 -22.1881 -139.3575 -66.4603 172.96 55.7906 19.5178 -101.0619 141.7687 -153.2899 86.1305 -31.0389 11.5542 -109.0255 133.8051 174.8559 -2.0021 175.4481 -1.8147 167.5137 -10.8636 167.0574 -11.519 -45.759 75.5205 -167.2182 72.954 -165.7665 -48.5051 -163.6127 -42.3332 74.9282 22.5378 146.9951 -94.8792 -98.4548 26.0024 144.1281 136.9849 -98.5578 19.5679 40.5451 -76.5464 163.4452 161.2802 44.1886 -75.8197 -74.5702 168.3382 48.3299 -39.5646 81.2652 -161.6068 77.6481 -161.522 -44.394 -158.7343 -37.9044 79.2236 27.7836 152.3459 -89.0058 -92.8316 31.7308 150.379 142.5654 -92.8722 25.776 34.5423 -82.4875 157.6871 156.3386 39.3088 -80.5166 -79.5047 163.4655 43.6401 56.8617 -62.2147 178.635 -62.2846 178.6389 59.4887 178.1986 59.1221 -60.0281 162.9775 -20.1468 38.1564 -144.9679 -78.0845 98.7912 166.7312 -15.9715 41.9171 -140.7855 -73.755 103.5424 158.3002 -23.3003 -83.8095 94.59 35.0966 -146.5038 162.2025 -19.2037 -79.5271 99.0667 38.5573 -142.8489 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00153 0.00172 0.00211 0.00239 0.00331 0.00494 0.00612 0.00734 0.00975 0.01964 0.02126 0.02173 0.02324 0.02510 0.02727 0.02771 0.03034 0.03382 0.03525 0.03657 0.03688 0.03728 0.03854 0.03897 0.03917 0.03976 0.04409 0.04447 0.04537 0.05022 0.05259 0.05388 0.05675 0.06196 0.06631 0.06849 0.07284 0.07354 0.07538 0.07768 0.07842 0.08179 0.08280 0.08422 0.08838 0.09858 0.10027 0.10161 0.10210 0.10924 0.11325 0.13896 0.14762 0.18128 0.18486 0.19591 0.19812 0.19888 0.20096 0.20297 0.20586 0.23294 0.23431 0.23850 0.24041 0.25140 0.25605 0.26850 0.27769 0.27886 0.29060 0.29667 0.32009 0.32167 0.32246 0.32273 0.32350 0.32356 0.32800 0.32851 0.32964 0.33059 0.33194 0.33319 0.35465 0.35840 0.36304 0.36907 0.71492 0.71923 0.72728 0.73594 -1.09202510e-12 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 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 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 3.68360 3.69540 3.68462 3.67569 4.28532 4.28806 2.32185 2.49424 2.32315 2.49151 2.31985 2.50738 2.31947 2.50698 2.81057 2.80651 2.79609 2.81024 2.80646 2.79615 2.85580 2.07332 2.07979 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1.70780 0.65907 -2.51396 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000066 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.914772e-11 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 1 1 2 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 16 18 18 18 20 20 20 3 5 7 9 10 11 15 15 17 17 19 19 21 21 12 16 18 13 14 20 13 22 23 24 25 15 26 27 17 28 29 19 30 31 21 32 33 1.9493 1.9555 1.9498 1.9451 2.2677 2.2691 1.2287 1.3199 1.2294 1.3185 1.2276 1.3268 1.2274 1.3266 1.4873 1.4851 1.4796 1.4871 1.4851 1.4797 1.5112 1.0972 1.1006 1.0972 1.1005 1.5116 1.0989 1.1 1.5121 1.0989 1.1 1.5185 1.0992 1.0992 1.5182 1.0993 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 3 3 5 5 5 5 7 7 7 9 9 10 1 1 1 1 1 1 1 12 12 16 1 1 1 13 13 14 10 10 10 13 13 22 11 11 11 12 12 24 11 11 11 15 15 26 2 2 3 10 10 10 17 17 28 4 4 5 10 10 10 19 19 30 6 6 7 11 11 11 21 21 32 8 8 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 5 7 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 5 7 9 10 11 7 9 10 11 9 10 11 10 11 11 15 17 19 21 12 16 18 16 18 18 13 14 20 14 20 20 13 22 23 22 23 23 12 24 25 24 25 25 15 26 27 26 27 27 3 14 14 17 28 29 28 29 29 5 16 16 19 30 31 30 31 31 7 18 18 21 32 33 32 33 33 9 20 20 154.6901 89.1668 101.5828 83.2337 76.8976 100.633 88.2155 76.8996 83.3434 134.3838 75.3395 150.0188 149.3711 75.0434 76.7305 124.3671 124.5452 122.5875 123.0238 109.897 107.01 105.1323 111.5563 112.6129 110.2877 110.2416 106.5397 105.3219 111.4206 112.7757 110.1852 109.0587 108.0881 110.4425 111.2088 110.5029 107.5063 109.0261 108.2668 110.3529 111.2084 110.5419 107.4129 112.0319 111.1255 109.3281 110.7514 105.9842 107.3729 123.3831 122.592 113.9646 112.0421 111.1513 109.3451 110.7056 106.0226 107.3259 123.3867 122.5162 114.0328 109.2443 109.1462 111.8555 107.0423 111.1943 108.2172 123.3205 122.8425 113.8091 108.998 109.2836 111.873 107.0632 111.1966 108.2929 123.3307 123.0064 113.6369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 7 9 10 11 3 7 9 10 11 3 5 9 10 11 3 5 7 10 11 3 3 3 5 5 5 7 7 7 9 9 9 11 11 11 3 3 3 5 5 5 7 7 7 9 9 9 10 10 10 1 1 1 1 1 1 1 1 1 1 1 16 16 16 18 18 18 1 1 1 12 12 12 18 18 18 1 1 1 12 12 12 16 16 16 1 1 1 14 14 14 20 20 20 1 1 1 13 13 13 20 20 20 1 1 1 13 13 13 14 14 14 10 10 10 22 22 22 23 23 23 11 11 26 26 27 27 10 10 28 28 29 29 10 10 30 30 31 31 11 11 32 32 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 7 7 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 3 3 3 3 3 5 5 5 5 5 7 7 7 7 7 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 17 17 19 19 21 21 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 15 15 15 15 15 17 17 17 17 17 19 19 19 19 19 21 21 21 21 21 12 16 18 12 16 18 12 16 18 12 16 18 12 16 18 13 14 20 13 14 20 13 14 20 13 14 20 13 14 20 2 14 4 16 6 18 8 20 13 22 23 13 22 23 13 22 23 17 28 29 17 28 29 17 28 29 19 30 31 19 30 31 19 30 31 12 24 25 12 24 25 12 24 25 15 26 27 15 26 27 15 26 27 21 32 33 21 32 33 21 32 33 11 24 25 11 24 25 11 24 25 2 3 2 3 2 3 4 5 4 5 4 5 6 7 6 7 6 7 8 9 8 9 8 54.7298 168.3642 -56.3116 93.0292 15.1343 52.2848 -58.9618 166.1135 13.0944 90.9658 -58.5387 97.9771 -164.0092 24.685 2.848 97.8095 -58.6623 -161.8308 1.4882 24.9233 -62.4544 176.2577 58.9771 101.7599 -19.528 -136.8087 -153.3656 85.3465 -31.9341 38.8766 -82.4113 160.308 15.6246 -105.6633 137.056 100.0123 -21.0226 -138.0604 -64.0656 174.8996 57.8618 35.6906 -85.3443 157.618 -153.9925 84.9726 -32.0652 13.9916 -107.0432 135.919 172.5517 -4.6866 174.4409 -2.704 167.4372 -10.6902 167.2325 -10.9597 -42.8216 78.2084 -164.4391 75.6998 -163.2702 -45.9177 -159.6613 -38.6313 78.7212 23.9091 148.3563 -93.3327 -96.3239 28.1234 146.4344 137.746 -97.8067 20.5043 35.4379 -81.2932 158.984 155.0783 38.3472 -81.3757 -79.5898 163.6791 43.9562 -41.3312 79.7864 -162.919 76.7419 -162.1405 -44.8459 -158.7362 -37.6187 79.6759 24.9169 149.3971 -92.2604 -95.3611 29.1191 147.4616 138.674 -96.8458 21.4967 35.4703 -81.2241 158.8563 155.742 39.0475 -80.872 -79.0623 164.2433 44.3237 56.491 -62.8137 177.964 -62.6141 178.0813 58.8589 178.0718 58.7671 -60.4552 166.7175 -16.0196 42.0296 -140.7075 -74.1174 103.1454 166.5312 -16.2959 41.8366 -140.9905 -74.2534 102.9194 161.4979 -20.3646 -80.4444 97.6931 37.5615 -144.301 161.549 -20.2521 -80.3501 97.8488 37.7611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3(BJ) -0.0771008910 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.073248 0.000000 1.943096 2.243572 0.000000 4.087744 7.598389 5.758567 0.000000 1.967772 5.757811 3.799088 2.241120 0.000000 4.130734 6.150306 4.378814 5.762895 4.892746 0.000000 2.044064 5.144762 2.964883 4.447635 2.955507 2.245857 0.000000 4.107253 5.998121 5.017708 5.647926 4.030167 8.182728 5.969780 0.000000 2.005381 4.627002 3.078944 4.818806 2.670829 6.013952 3.811030 2.242577 0.000000 2.305084 4.493350 2.834247 3.637344 2.651936 3.567728 2.571235 5.829783 4.100573 0.000000 2.328258 3.622114 2.633287 4.427479 2.817233 5.937464 4.187542 3.582974 2.580271 2.807830 0.000000 3.152132 4.039882 3.099179 4.350224 3.518492 4.825741 3.942936 5.938349 4.557635 1.483568 2.438894 0.000000 3.182105 4.260307 3.446492 4.093441 3.190037 5.959105 4.596073 4.819358 3.931573 2.429199 1.485298 1.507142 0.000000 3.076140 2.410658 2.369831 5.888688 4.154911 6.443536 4.852521 4.058552 3.139530 3.675493 1.481848 3.068816 2.447152 0.000000 2.922088 1.229010 1.318529 6.416696 4.542163 5.554253 4.241185 5.016490 3.529240 3.518838 2.478207 3.196874 3.275201 1.510885 0.000000 3.083950 5.934515 4.185416 2.405083 2.379165 3.962417 3.078206 6.153556 4.658434 1.485535 3.600983 2.450211 3.010310 4.790625 4.895773 0.000000 2.929356 6.421999 4.542867 1.231618 1.314575 4.840563 3.380469 5.149078 3.950597 2.490316 3.455122 3.344395 3.235063 4.860626 5.249190 1.511715 0.000000 3.057081 4.630368 3.067392 4.733786 3.813307 2.415502 2.374905 7.001735 5.038459 1.474969 4.036702 2.451798 3.740478 4.564154 3.923094 2.424349 3.644961 0.000000 2.963335 5.259898 3.343744 4.876686 3.790283 1.234469 1.312992 7.045565 4.910049 2.423511 4.708801 3.740498 4.774249 5.281553 4.519724 2.997322 3.832715 1.517191 0.000000 3.092674 4.764783 3.834032 4.415021 2.956925 7.032682 5.062142 2.410439 2.379627 3.981895 1.474450 3.732308 2.452316 2.424103 3.670937 4.387773 3.734155 5.314748 5.804456 0.000000 2.950818 5.046249 3.889341 4.872386 3.050033 7.066539 4.895730 1.233326 1.313843 4.616025 2.433410 4.748453 3.731398 3.066152 3.968047 5.041151 4.188647 5.782150 5.899635 1.514755 0.000000 3.404175 3.158003 2.676361 5.376519 4.273715 4.877197 4.158066 6.266364 4.791947 2.102234 2.726145 1.097258 2.166221 2.794172 2.553070 3.374708 4.299563 2.548995 3.863159 4.163270 5.075101 0.000000 4.153883 4.909921 4.144202 4.535276 4.224368 5.199814 4.677368 6.856194 5.586644 2.133856 3.405630 1.101217 2.157030 4.039088 4.199292 2.622072 3.724233 2.837708 4.254582 4.563913 5.699403 1.771943 0.000000 3.497301 5.310126 4.248684 3.232644 2.834287 6.219971 4.808812 4.805834 4.135461 2.705275 2.103527 2.158688 1.097523 3.362568 4.259106 2.701975 2.616682 4.138329 5.054061 2.521156 3.812952 3.080385 2.502310 0.000000 4.168149 4.371670 4.110213 4.991265 4.238867 6.891584 5.630576 5.256906 4.692507 3.399398 2.134642 2.159389 1.100934 2.590334 3.597359 3.991313 4.253575 4.577089 5.734902 2.873678 4.291800 2.516718 2.507568 1.771062 0.000000 4.052323 2.656432 3.232821 6.417845 4.942328 7.136235 5.732178 4.789411 4.173834 4.180462 2.141849 3.200228 2.528739 1.099101 2.161590 5.262036 5.460002 5.056622 5.995545 2.969165 3.901080 2.835695 3.967235 3.501217 2.193928 0.000000 3.482507 2.806046 2.904693 6.423167 4.556610 7.144905 5.379488 3.427877 2.892942 4.577558 2.118392 4.120955 3.342382 1.100374 2.096942 5.614171 5.453716 5.469506 5.994295 2.439440 2.667672 3.881794 5.104566 4.104222 3.446140 1.773941 0.000000 4.027458 6.410762 4.928050 2.657970 3.218798 4.744334 4.134164 6.760251 5.486569 2.143248 4.025364 2.503745 3.045780 5.194850 5.438172 1.099001 2.158162 3.014368 3.876469 4.779835 5.677276 3.515143 2.221406 2.599937 3.825031 5.457945 6.092513 0.000000 3.562608 6.553109 4.678909 2.772396 2.950429 3.296637 2.873276 6.915536 5.264936 2.123061 4.556313 3.320042 4.073229 5.674745 5.569305 1.100091 2.099583 2.416146 2.589933 5.350323 5.822760 4.098689 3.406897 3.799967 5.053096 6.209293 6.477950 1.768855 0.000000 3.316269 3.803430 2.631438 5.662066 4.489743 2.877269 2.903917 7.164952 5.189242 2.108647 4.075701 2.574988 3.894659 4.232347 3.325737 3.369721 4.515294 1.099583 2.129427 5.478266 5.942379 2.185250 3.059262 4.543383 4.570804 4.654336 5.145390 3.871962 3.502951 0.000000 4.076042 5.478137 4.120393 4.965496 4.514915 2.652979 3.246187 7.926955 6.044335 2.142318 4.851125 2.861749 4.264371 5.427976 4.858221 2.609556 4.044374 1.099622 2.173310 6.109220 6.709499 3.046862 2.818419 4.545296 5.007039 5.778544 6.398341 2.874872 2.393933 1.784739 0.000000 3.424120 5.676354 4.528810 3.574698 2.600225 7.117972 5.191091 2.836264 2.934970 3.992310 2.110342 3.847989 2.546320 3.360597 4.536605 4.012998 3.134914 5.426676 5.908564 1.099134 2.120152 4.527548 4.508945 2.126085 3.057423 3.804593 3.522825 4.302524 4.980615 5.787469 6.099955 0.000000 4.091618 4.957339 4.503355 5.309977 4.038136 8.000731 6.086256 2.657085 3.233230 4.837094 2.142728 4.306806 2.901961 2.580097 4.032599 5.296035 4.717477 6.154127 6.768311 1.099821 2.167788 4.624303 5.053132 3.053375 2.907007 2.789305 2.402041 5.546730 6.310310 6.206267 6.912352 1.781392 0.000000 0.4015132 0.3056395 0.2443066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.9825999999999 AuxInfo=1/0/N:12,13,16,18,14,20,17,19,15,21,10,11,4,5,6,7,2,3,8,9;1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16,17,18,19,20);/CRV:7.3,8.3,9.3,10.3,13.1,14-1,15.1,16-1,17.1,18-1,19.1,20-1;/rA:33TiO1OO1OO1OO1ON4N4CCCC3CC3CC3CC3HHHHHHHHHHHH/rB:;s1;;s1;;s1;;s1;s1;s1;s10;s11s12;s11;s2s3s14;s10;s4s5s16;s10;s6s7s18;s11;s8s9s20;s12;s12;s13;s13;s14;s14;s16;s16;s18;s18;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.062291 0.000000 1.949275 2.244189 0.000000 4.071013 7.644939 5.767477 0.000000 1.955522 5.772000 3.809939 2.243546 0.000000 4.043736 5.865842 4.105694 5.902347 4.942746 0.000000 1.949818 4.928031 2.736956 4.557698 3.005486 2.248798 0.000000 4.042770 5.899289 4.962018 5.803889 4.078803 8.009040 5.789276 0.000000 1.945089 4.544624 3.017548 4.897871 2.714874 5.793385 3.590358 2.248542 0.000000 2.267696 4.517287 2.810784 3.633127 2.637473 3.589848 2.589614 5.831236 4.064086 0.000000 2.269143 3.632739 2.635011 4.492727 2.818568 5.843471 4.076219 3.587491 2.579563 2.815890 0.000000 3.106471 4.115585 3.109970 4.333798 3.478654 4.835506 3.928166 5.945229 4.534431 1.487292 2.441429 0.000000 3.113761 4.323114 3.457770 4.115678 3.144375 5.950127 4.548811 4.838391 3.923904 2.442070 1.487113 1.511224 0.000000 3.045205 2.407404 2.376550 5.949413 4.169591 6.257646 4.684306 4.055940 3.144049 3.668148 1.485112 3.067205 2.455652 0.000000 2.906284 1.228668 1.319893 6.455967 4.554652 5.301142 4.031916 4.950351 3.468626 3.522569 2.484937 3.238054 3.313309 1.511647 0.000000 3.052628 5.968769 4.166937 2.407534 2.376678 4.066484 3.165236 6.225177 4.666423 1.485141 3.653270 2.457804 3.058814 4.822091 4.915558 0.000000 2.913147 6.460952 4.550348 1.229357 1.318452 4.947865 3.476664 5.255413 4.005188 2.485484 3.506550 3.325669 3.245675 4.905717 5.281034 1.512097 0.000000 3.013893 4.580927 2.968897 4.745479 3.810738 2.415500 2.385986 6.945394 4.941272 1.479625 4.010778 2.468528 3.750401 4.501435 3.855227 2.432857 3.654113 0.000000 2.889479 5.053739 3.118203 4.979462 3.833057 1.227612 1.326850 6.910348 4.729733 2.444595 4.630314 3.744704 4.761069 5.133700 4.323369 3.082093 3.918783 1.518458 0.000000 3.018744 4.747555 3.819975 4.528292 2.963415 6.949216 4.946867 2.416993 2.383307 4.001414 1.479659 3.748450 2.470744 2.431346 3.658230 4.469298 3.817506 5.299982 5.735745 0.000000 2.890663 4.975912 3.849848 5.002939 3.097359 6.914038 4.730825 1.227413 1.326636 4.619702 2.440714 4.754729 3.745728 3.070233 3.920040 5.105908 4.284489 5.733751 5.779106 1.518248 0.000000 3.388815 3.252820 2.708675 5.368153 4.257012 4.827584 4.116540 6.262436 4.772427 2.104533 2.725057 1.097156 2.164996 2.784143 2.607977 3.374724 4.292473 2.544138 3.824351 4.171066 5.075523 0.000000 4.103044 5.005862 4.156365 4.484075 4.162712 5.278565 4.702213 6.868558 5.561536 2.136989 3.406991 1.100578 2.158743 4.040157 4.248530 2.614006 3.675733 2.886989 4.309488 4.582137 5.707504 1.772423 0.000000 3.416944 5.363115 4.251302 3.259563 2.766367 6.271504 4.800207 4.836394 4.128868 2.727417 2.106699 2.165016 1.097189 3.372245 4.288338 2.773991 2.627005 4.171477 5.087422 2.544289 3.833386 3.081737 2.505232 0.000000 4.104369 4.453893 4.129187 5.012953 4.193594 6.870306 5.571563 5.286334 4.695228 3.407749 2.135676 2.159200 1.100533 2.602347 3.646883 4.035317 4.261476 4.583057 5.710915 2.896226 4.312837 2.506364 2.507695 1.771354 0.000000 4.000869 2.667443 3.219996 6.462627 4.935791 6.934695 5.556990 4.831323 4.191386 4.141878 2.142284 3.161475 2.522877 1.098858 2.160939 5.268740 5.483352 4.963735 5.830491 3.006498 3.935944 2.771281 3.932979 3.506273 2.199011 0.000000 3.494746 2.779074 2.945979 6.511995 4.605197 6.966406 5.227483 3.426010 2.947398 4.589177 2.120622 4.122068 3.337681 1.100029 2.100226 5.665769 5.526363 5.425953 5.863022 2.427357 2.682364 3.878205 5.102121 4.100642 3.430264 1.771837 0.000000 4.001776 6.474500 4.923125 2.665435 3.220591 4.851713 4.214304 6.887231 5.528439 2.142684 4.112544 2.521700 3.135506 5.256940 5.483203 1.098930 2.160814 3.016210 3.955010 4.913807 5.788367 3.513329 2.212560 2.731705 3.912277 5.496902 6.170218 0.000000 3.515082 6.547830 4.619654 2.780411 2.944820 3.443482 2.982723 6.946014 5.226053 2.120804 4.584058 3.335214 4.115663 5.677110 5.551491 1.099952 2.101069 2.426233 2.702597 5.403886 5.848418 4.099816 3.428795 3.870133 5.096348 6.191611 6.501065 1.771300 0.000000 3.331268 3.763681 2.583206 5.671757 4.510352 2.844360 2.926821 7.114515 5.126162 2.112927 4.040946 2.558297 3.873264 4.157238 3.268986 3.367750 4.529123 1.099224 2.119522 5.453046 5.903254 2.148174 3.058944 4.542185 4.533641 4.526499 5.097214 3.842687 3.508328 0.000000 4.019488 5.479772 4.041963 4.945466 4.487490 2.665142 3.248716 7.896884 5.953251 2.146695 4.864623 2.925846 4.326569 5.412447 4.833412 2.590989 4.023125 1.099157 2.172710 6.134879 6.685064 3.090743 2.932200 4.626234 5.078907 5.742805 6.392761 2.863205 2.357130 1.780973 0.000000 3.337393 5.673956 4.514133 3.698991 2.578670 7.102909 5.123524 2.845805 2.925786 4.023615 2.114791 3.872071 2.568185 3.369064 4.532141 4.113393 3.221948 5.440129 5.892241 1.099346 2.119703 4.543018 4.536001 2.156637 3.083159 3.839971 3.510950 4.464558 5.059616 5.785133 6.152785 0.000000 4.023573 4.949038 4.498169 5.422421 4.038171 7.906782 5.961953 2.668467 3.245761 4.858496 2.147065 4.327173 2.924519 2.591724 4.028621 5.380161 4.795551 6.141001 6.692412 1.099318 2.172676 4.633618 5.078226 3.079375 2.938654 2.849312 2.369610 5.689805 6.369735 6.173668 6.951168 1.782055 0.000000 0.3960145 0.3133269 0.2489158 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 821 RedAO= T EigKep= 1.91D-05 NBF= 821 NBsUse= 821 1.00D-06 EigRej= -1.00D+00 NBFU= 821 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 927 927 927 927 927 MxSgAt= 33 MxSgA2= 33. -18.76899 -18.74905 -18.74533 -18.74336 -18.74227 -16.35346 -16.35253 -16.35216 -14.05955 -14.05842 -10.01703 -10.01333 -10.01060 -10.00938 -9.93439 -9.93394 -9.93081 -9.93070 -9.92914 -9.92895 -2.29251 -1.44969 -1.44460 -1.44315 -1.00076 -0.99606 -0.99183 -0.98981 -0.92145 -0.91370 -0.90959 -0.90783 -0.89506 -0.87974 -0.72189 -0.69510 -0.69359 -0.65109 -0.60496 -0.55631 -0.52099 -0.51173 -0.50847 -0.50270 -0.49474 -0.48554 -0.47425 -0.46134 -0.45463 -0.44730 -0.43148 -0.42417 -0.42303 -0.42047 -0.41192 -0.41167 -0.40501 -0.40036 -0.39891 -0.38871 -0.38476 -0.37190 -0.35184 -0.34891 -0.34577 -0.34133 -0.32034 -0.30439 -0.29684 -0.29241 -0.28978 -0.28368 -0.27672 -0.27594 -0.27276 -0.27095 -0.26723 -0.24715 -0.24373 -0.24290 -0.24010 -0.13692 -0.12854 -0.12054 -0.09917 -0.05860 -0.04664 -0.04396 -0.03387 -0.02746 -0.00629 0.01293 0.01355 0.02149 0.03276 0.03503 0.04036 0.04173 0.04313 0.05306 0.05701 0.05932 0.06774 0.06980 0.07328 0.07416 0.08130 0.08215 0.08451 0.08756 0.09783 0.10066 0.10449 0.10703 0.11132 0.11839 0.11987 0.12354 0.12624 0.13026 0.13316 0.13682 0.14472 0.14901 0.15438 0.15639 0.16311 0.16574 0.17004 0.17301 0.17516 0.18867 0.18984 0.19228 0.19727 0.19998 0.20376 0.20733 0.21109 0.21746 0.22055 0.22428 0.22946 0.23766 0.24424 0.24492 0.25202 0.25779 0.26157 0.26550 0.26797 0.27277 0.27530 0.28138 0.28270 0.28997 0.29137 0.29251 0.29478 0.30175 0.30307 0.30874 0.31603 0.31782 0.31943 0.32285 0.32821 0.33209 0.33748 0.34269 0.34539 0.34980 0.35453 0.35711 0.35731 0.36875 0.37187 0.37319 0.37601 0.37780 0.38134 0.38367 0.38561 0.38726 0.38848 0.39394 0.40032 0.40484 0.40705 0.41098 0.41266 0.41391 0.41876 0.42204 0.42596 0.42947 0.43336 0.43443 0.44073 0.44138 0.44422 0.45440 0.45962 0.46029 0.46345 0.46641 0.47082 0.47468 0.47953 0.48294 0.48752 0.48964 0.49143 0.49716 0.50406 0.50534 0.50910 0.51699 0.52154 0.52712 0.52974 0.53462 0.53780 0.54595 0.55287 0.56122 0.56241 0.56649 0.57815 0.57890 0.58380 0.58909 0.59221 0.59852 0.60304 0.60383 0.60875 0.61890 0.62161 0.62949 0.63591 0.63803 0.65196 0.65476 0.66239 0.66441 0.67413 0.68251 0.69178 0.69335 0.69780 0.70260 0.71272 0.71841 0.72400 0.72592 0.72964 0.73365 0.74250 0.75145 0.75847 0.76026 0.76738 0.77408 0.78360 0.78780 0.79220 0.80128 0.80855 0.81613 0.81871 0.82975 0.83179 0.83573 0.85094 0.85485 0.86491 0.86830 0.87255 0.88120 0.88718 0.89728 0.90196 0.90847 0.91208 0.91542 0.92406 0.92893 0.93551 0.93655 0.94144 0.94672 0.95601 0.96232 0.96872 0.97422 0.98340 0.98479 0.98976 0.99256 0.99683 1.00538 1.00653 1.01828 1.02588 1.02736 1.03441 1.03792 1.04964 1.05320 1.05589 1.06858 1.08151 1.08774 1.08913 1.09384 1.10298 1.11654 1.12033 1.12161 1.13057 1.13454 1.14784 1.15258 1.15373 1.16570 1.17136 1.18316 1.18465 1.19727 1.20393 1.21164 1.21716 1.22167 1.22667 1.23500 1.23830 1.24334 1.25273 1.26438 1.27566 1.27801 1.28158 1.28975 1.29640 1.31089 1.31186 1.32180 1.34241 1.34684 1.35421 1.36881 1.37629 1.38310 1.39229 1.39879 1.42282 1.43089 1.43433 1.43883 1.45160 1.45976 1.46706 1.47419 1.48706 1.50440 1.50890 1.51190 1.52551 1.53986 1.54811 1.55903 1.57291 1.58066 1.58136 1.59761 1.60644 1.61261 1.62075 1.63318 1.64200 1.65131 1.65517 1.66754 1.67245 1.68423 1.69109 1.69760 1.70024 1.71051 1.71107 1.72572 1.73469 1.73914 1.74416 1.74908 1.75879 1.76404 1.77407 1.79301 1.79906 1.80959 1.81681 1.82767 1.83650 1.84207 1.84858 1.86935 1.87485 1.88429 1.89223 1.89742 1.90810 1.91477 1.93120 1.94021 1.95405 1.96082 1.97252 1.98326 1.99579 1.99796 2.00670 2.01630 2.02443 2.04007 2.04495 2.04931 2.05090 2.05496 2.06275 2.06997 2.08552 2.09753 2.09819 2.10034 2.10789 2.11988 2.12836 2.14044 2.14846 2.15997 2.17407 2.17756 2.18572 2.20560 2.21355 2.21715 2.22311 2.23795 2.24576 2.24752 2.26378 2.26817 2.27736 2.28518 2.28992 2.30267 2.30902 2.31892 2.32574 2.32934 2.34359 2.35149 2.35651 2.36484 2.37009 2.37439 2.38295 2.38993 2.39768 2.41504 2.42848 2.43793 2.45660 2.46546 2.46807 2.47542 2.48203 2.49244 2.49701 2.51594 2.52292 2.52657 2.53179 2.54408 2.55787 2.56699 2.57730 2.57971 2.58517 2.60747 2.61187 2.63263 2.63506 2.64197 2.65894 2.66698 2.67340 2.67396 2.69309 2.70904 2.71106 2.72242 2.72524 2.72729 2.73752 2.74762 2.76513 2.76903 2.77751 2.78119 2.78891 2.79495 2.80359 2.81691 2.82463 2.84033 2.85863 2.87178 2.87232 2.89046 2.90427 2.92874 2.93247 2.94461 2.94549 2.95542 2.96566 2.98934 2.99645 3.00274 3.01022 3.01887 3.02689 3.02865 3.03896 3.04088 3.05071 3.06556 3.07171 3.07812 3.08622 3.09562 3.10318 3.11377 3.11906 3.12852 3.13582 3.13818 3.14837 3.14864 3.15655 3.16534 3.17632 3.18587 3.18994 3.20827 3.21240 3.21569 3.21801 3.22487 3.23524 3.24564 3.25221 3.25431 3.27290 3.27765 3.28284 3.28610 3.29262 3.30468 3.31426 3.32514 3.32780 3.33617 3.34488 3.34905 3.35742 3.35881 3.37178 3.38030 3.38664 3.38926 3.39090 3.39835 3.40216 3.41367 3.41788 3.42557 3.43202 3.43777 3.45261 3.46529 3.47774 3.47850 3.48672 3.49912 3.50630 3.50710 3.51350 3.52242 3.52345 3.53516 3.55291 3.55796 3.56912 3.59709 3.60980 3.62781 3.63325 3.64330 3.65595 3.66888 3.67221 3.67925 3.69815 3.71392 3.72022 3.73057 3.74669 3.78270 3.79461 3.80938 3.83198 3.83465 3.86269 3.86864 3.87156 3.89145 3.90338 3.91117 3.91613 3.94301 3.95478 3.97372 3.99280 4.00025 4.01051 4.02380 4.04944 4.08550 4.10949 4.12210 4.12972 4.16309 4.19019 4.20250 4.21625 4.24519 4.26218 4.31683 4.36521 4.38272 4.40315 4.41883 4.42704 4.43165 4.46676 4.47665 4.48663 4.52966 4.53775 4.56393 4.57529 4.59049 4.60135 4.63972 4.64695 4.66677 4.67860 4.71642 4.75645 4.77776 4.78680 4.79824 4.81756 4.86094 4.94806 4.97206 5.00366 5.01274 5.03004 5.04530 5.04736 5.05005 5.06511 5.06828 5.07570 5.08072 5.08490 5.10114 5.10638 5.11417 5.12045 5.13354 5.13913 5.14563 5.16825 5.17850 5.18807 5.20081 5.21909 5.22693 5.24751 5.26116 5.28493 5.28953 5.33457 5.34511 5.37242 5.40090 5.40276 5.41173 5.41431 5.42236 5.42826 5.44730 5.45360 5.45678 5.46719 5.48785 5.50823 5.50921 5.52138 5.52858 5.67750 5.69913 5.70380 5.71668 5.75199 5.77702 5.78359 5.83923 5.88541 5.90004 5.90535 5.91199 5.92811 5.94378 6.03491 6.03733 6.04616 6.05005 6.13429 6.14760 6.17240 6.20166 6.30444 6.30607 6.31392 6.31894 6.33542 6.35065 6.35644 6.36189 6.42304 6.43441 6.43703 6.44479 6.44633 6.46225 6.47061 6.50976 6.56548 6.58637 6.60594 6.61871 6.64836 6.66109 6.67198 6.67613 6.68561 6.69592 6.70416 6.71000 6.73830 6.74372 6.75619 6.76936 6.95363 6.96300 6.97540 6.98815 7.04489 7.04787 7.06094 7.06538 7.10757 7.11684 7.13114 7.14537 7.16337 7.19552 7.22999 7.24712 22.36386 22.42834 22.45531 22.47014 22.49816 22.56792 23.21163 23.23365 23.25259 23.27483 32.59608 32.60378 43.67589 43.69803 43.72741 43.77222 43.79156 43.87545 43.92812 43.98343 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 Ti O O O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H 1.100872 -0.550908 -0.461863 -0.565326 -0.412821 -0.569896 -0.556668 -0.565222 -0.573183 0.054084 0.047996 -0.114734 -0.107253 -0.077297 0.407996 -0.112011 0.406688 -0.099664 0.390377 -0.118502 0.406549 0.171297 0.152330 0.166645 0.152161 0.183703 0.174679 0.186643 0.175918 0.169578 0.182423 0.170740 0.184668 -0.00000 10.6292 1.0542 -6.4143 12.4593 -134.1606 -154.8071 -205.8369 61.6176 4.9809 -25.7877 30.7743 10.1278 -40.9020 61.6176 4.9809 -25.7877 -280.7906 -2580.3343 -2080.6395 326.8431 -782.8436 -573.2992 -220.2342 -1018.7620 -798.7747 28.1223 -2123.4570 -31800.6173 -17172.4126 -1570.1529 -1570.0853 1860.8727 -11248.1017 -2617.9801 -10504.8923 -5474.7150 -3188.5661 -8971.5493 -3397.2992 -165.5062 -1317.4192 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 821 RedAO= T EigKep= 2.04D-05 NBF= 821 NBsUse= 821 1.00D-06 EigRej= -1.00D+00 NBFU= 821 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 927 925 926 926 927 MxSgAt= 33 MxSgA2= 33. 1 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 10178 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 3932160000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. 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= 880000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 96 vectors produced by pass 0 Test12= 6.32D-14 1.00D-09 XBig12= 2.55D-01 1.74D-01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.32D-14 1.00D-09 XBig12= 9.84D-02 5.75D-02. 96 vectors produced by pass 2 Test12= 6.32D-14 1.00D-09 XBig12= 6.00D-04 3.32D-03. 96 vectors produced by pass 3 Test12= 6.32D-14 1.00D-09 XBig12= 4.52D-06 2.35D-04. 96 vectors produced by pass 4 Test12= 6.32D-14 1.00D-09 XBig12= 9.32D-09 8.00D-06. 78 vectors produced by pass 5 Test12= 6.32D-14 1.00D-09 XBig12= 9.76D-12 2.90D-07. 18 vectors produced by pass 6 Test12= 6.32D-14 1.00D-09 XBig12= 7.42D-15 7.16D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 576 with 102 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 369.081 -13.071 440.318 39.762 -15.209 376.876 4.18185739e+00 4.14773313e-01 -2.52356642e+00 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 22 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.007016538 -0.002318970 -0.012217558 -0.001568257 -0.000607648 -0.000891447 -0.005995280 -0.002429257 -0.000251800 0.000479874 0.000309664 0.001331333 0.001409138 0.001237297 0.002146212 0.000001709 0.001787779 -0.000926113 -0.004536269 0.013973450 0.002029880 0.001026733 -0.001401453 0.000171609 0.001942566 -0.011843564 0.007727562 -0.000874861 0.001386684 -0.000643488 -0.000002155 -0.001438681 0.000566603 0.000390801 0.000340632 0.000265042 -0.000131789 -0.000217048 -0.000454627 0.000189450 -0.000008092 0.000576085 0.003062383 0.002774847 0.000609146 -0.000421051 -0.000002063 -0.000143459 -0.000053890 -0.001176191 -0.002134719 -0.000429119 -0.000051190 0.000829672 0.002031371 -0.004266003 0.002445050 -0.000814644 -0.000207912 0.000062767 -0.002212237 0.004124837 -0.001815146 0.000023374 -0.000059554 0.000026031 -0.000251750 -0.000029288 0.000110248 0.000061682 0.000036470 0.000030849 -0.000133851 -0.000054489 0.000207487 -0.000180073 -0.000109903 -0.000090342 0.000006137 -0.000020779 0.000063550 0.000050761 0.000156515 0.000177459 -0.000032796 0.000034783 0.000108555 -0.000105446 -0.000069957 0.000212827 0.000032922 0.000279513 -0.000173225 -0.000102230 0.000023514 0.000027680 0.000120260 -0.000153943 0.000016273 0.013973450 0.002799896 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) Closed 1 1 1 -1948.50312954913 -1948.50312955009 -0.000000000960 -1948.50312955011 -0.000000000022 -1948.50312955017 -0.000000000051 -1948.50312955014 0.000000000030 -1948.50312955009 0.000000000050 -1948.50312955 6 1.942272739843e+03 -9.296960771250e+03 3.049070179705e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3932160000 LenX= 3930363526 LenY= 3929482744 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) PT338415.200S Sat Dec 2 20:33:42 2023 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Ti O O O O O O O O N N C C C C C C C C C C 1.100872 -0.550908 -0.461863 -0.565326 -0.412821 -0.569896 -0.556668 -0.565222 -0.573183 0.054084 0.047996 0.208894 0.211553 0.281085 0.407996 0.250550 0.406688 0.252337 0.390377 0.236906 0.406549 -0.00000 -18.77422 -18.74787 -18.74765 -18.74682 -18.74605 -16.34147 -16.34057 -16.33989 -14.05816 -14.05814 -10.01482 -10.01471 -10.01458 -10.01374 -9.93417 -9.93392 -9.93310 -9.93305 -9.92978 -9.92963 -2.28433 -1.44222 -1.43889 -1.43615 -0.99953 -0.99502 -0.99422 -0.99354 -0.92179 -0.91272 -0.91218 -0.91134 -0.89399 -0.87914 -0.72198 -0.69476 -0.69448 -0.65206 -0.60589 -0.55654 -0.51941 -0.51239 -0.51078 -0.50748 -0.49478 -0.48631 -0.47670 -0.46226 -0.45240 -0.44842 -0.43307 -0.42473 -0.42383 -0.42144 -0.41347 -0.41141 -0.40781 -0.40222 -0.40069 -0.38940 -0.38588 -0.37314 -0.35342 -0.35088 -0.34550 -0.34120 -0.32013 -0.30792 -0.29824 -0.29709 -0.28840 -0.28300 -0.28064 -0.27951 -0.27848 -0.27094 -0.27006 -0.24765 -0.24604 -0.24362 -0.24323 -0.13028 -0.12387 -0.11393 -0.08021 -0.05295 -0.04683 -0.03923 -0.03438 -0.02520 -0.00619 0.01306 0.01359 0.02169 0.03205 0.03520 0.03977 0.04256 0.04287 0.05268 0.05619 0.05998 0.06721 0.06984 0.07324 0.07469 0.08085 0.08119 0.08509 0.08549 0.09771 0.10122 0.10306 0.10679 0.10968 0.11894 0.12123 0.12368 0.12600 0.13096 0.13210 0.13784 0.14523 0.15073 0.15487 0.15776 0.16361 0.16505 0.16828 0.17513 0.17545 0.18932 0.19011 0.19089 0.19761 0.20250 0.20589 0.20768 0.20975 0.21689 0.22059 0.22456 0.22849 0.23504 0.24522 0.24602 0.25053 0.25522 0.26174 0.26514 0.26769 0.27517 0.27604 0.28117 0.28230 0.29005 0.29236 0.29410 0.29697 0.30150 0.30364 0.30539 0.31410 0.31920 0.32106 0.32647 0.32836 0.33063 0.33775 0.34357 0.34751 0.34821 0.35136 0.35717 0.35763 0.36947 0.37020 0.37157 0.37745 0.37816 0.38169 0.38413 0.38779 0.38861 0.39056 0.39710 0.40112 0.40606 0.40744 0.41013 0.41339 0.41728 0.42011 0.42132 0.42867 0.43067 0.43204 0.43780 0.43873 0.44219 0.44770 0.45122 0.46196 0.46325 0.46551 0.46703 0.47312 0.47463 0.48133 0.48705 0.48880 0.48965 0.49036 0.49401 0.50505 0.50882 0.51333 0.51658 0.52273 0.52901 0.53140 0.53265 0.54010 0.54447 0.55141 0.56067 0.56178 0.56853 0.57415 0.58131 0.58722 0.59052 0.59220 0.59767 0.60237 0.60589 0.61257 0.62020 0.62089 0.63265 0.63666 0.64075 0.65282 0.65627 0.65828 0.66369 0.67329 0.68225 0.69302 0.69447 0.70083 0.70147 0.71160 0.71456 0.72163 0.72612 0.73780 0.74066 0.74175 0.75371 0.75561 0.76420 0.76835 0.77177 0.78528 0.78781 0.79406 0.80297 0.80536 0.82246 0.82893 0.83234 0.83377 0.83689 0.84767 0.85669 0.86557 0.87772 0.87798 0.87995 0.89219 0.89910 0.90282 0.90607 0.91541 0.91957 0.92436 0.92628 0.94122 0.94274 0.94780 0.95738 0.96673 0.97240 0.97767 0.98180 0.98630 0.98711 0.99041 0.99411 0.99871 1.00362 1.00521 1.01780 1.02255 1.03527 1.03682 1.04283 1.05247 1.05917 1.06069 1.07910 1.08357 1.08441 1.08589 1.09972 1.11791 1.12277 1.12363 1.13522 1.13608 1.14230 1.14870 1.15106 1.16304 1.16959 1.17344 1.18475 1.18692 1.20335 1.20453 1.20737 1.21922 1.22557 1.23070 1.23332 1.23785 1.24547 1.25302 1.26535 1.27023 1.28693 1.29251 1.29431 1.29874 1.31730 1.32241 1.32314 1.34706 1.35136 1.35498 1.37220 1.38124 1.38988 1.39085 1.40337 1.41521 1.42495 1.43806 1.44441 1.45079 1.46068 1.47061 1.47501 1.48184 1.50336 1.50591 1.51366 1.52122 1.53557 1.54941 1.56224 1.56369 1.58411 1.59140 1.60265 1.60774 1.61560 1.62476 1.63253 1.64701 1.64796 1.65405 1.65838 1.67340 1.68529 1.69464 1.69703 1.70326 1.70593 1.71665 1.72539 1.73266 1.73495 1.74223 1.75343 1.76305 1.77929 1.78606 1.79334 1.80249 1.80701 1.81617 1.82663 1.84114 1.84540 1.85774 1.87011 1.87067 1.88874 1.89323 1.90020 1.91252 1.91673 1.92940 1.93698 1.94795 1.95291 1.97387 1.98784 1.99268 2.00627 2.00912 2.01557 2.03911 2.04256 2.04478 2.05261 2.05400 2.05502 2.06176 2.06599 2.08465 2.09125 2.09937 2.10180 2.11061 2.11510 2.12258 2.14555 2.15377 2.16905 2.17721 2.18656 2.18924 2.21178 2.21329 2.21586 2.22213 2.23953 2.24462 2.25858 2.26697 2.28043 2.28339 2.29609 2.30511 2.30729 2.31409 2.31709 2.33193 2.34469 2.34607 2.35979 2.36303 2.36509 2.37228 2.38240 2.39390 2.40088 2.40512 2.42386 2.43453 2.43772 2.45750 2.46266 2.46416 2.48131 2.48288 2.49723 2.50616 2.51336 2.52436 2.53050 2.53358 2.54324 2.56304 2.56561 2.57838 2.58394 2.59641 2.60665 2.61053 2.63212 2.63403 2.64680 2.66479 2.66783 2.67440 2.67929 2.68571 2.70672 2.71382 2.72731 2.72880 2.73767 2.74306 2.74980 2.77013 2.77530 2.77810 2.78169 2.78366 2.79851 2.80899 2.81373 2.83417 2.84657 2.85274 2.86792 2.87239 2.89362 2.91948 2.93191 2.94405 2.94673 2.95276 2.95709 2.96440 2.98623 2.99426 3.00662 3.00864 3.01131 3.03251 3.03672 3.04140 3.04960 3.05653 3.06645 3.06934 3.07623 3.08642 3.08784 3.10284 3.11549 3.12156 3.12712 3.13514 3.14364 3.14618 3.15714 3.16181 3.16541 3.17467 3.19274 3.19881 3.20508 3.21650 3.21692 3.21964 3.23452 3.23531 3.24801 3.25075 3.25440 3.27431 3.27828 3.29000 3.29083 3.29294 3.30434 3.31278 3.32159 3.33311 3.33992 3.34840 3.35347 3.35762 3.36119 3.37313 3.38245 3.39316 3.39411 3.39458 3.40156 3.41631 3.41706 3.42129 3.42598 3.42776 3.44360 3.44530 3.46726 3.47641 3.47877 3.48842 3.49303 3.50547 3.51248 3.51523 3.52500 3.53517 3.54138 3.55594 3.56670 3.56714 3.59736 3.60247 3.63957 3.64384 3.64469 3.65457 3.66300 3.68129 3.68254 3.69502 3.71128 3.72026 3.72844 3.78007 3.78292 3.79317 3.81659 3.83481 3.83665 3.85987 3.86860 3.87865 3.88390 3.89928 3.90665 3.91172 3.94475 3.95795 3.96475 3.99423 4.00079 4.01478 4.02069 4.04667 4.08870 4.10952 4.11722 4.13711 4.16309 4.19534 4.19761 4.21054 4.23943 4.25913 4.30880 4.35748 4.37173 4.40743 4.41721 4.42049 4.42792 4.45776 4.47294 4.47805 4.52544 4.54296 4.55854 4.56465 4.58449 4.60350 4.63612 4.63847 4.67016 4.69115 4.71983 4.75712 4.77385 4.78545 4.79275 4.81225 4.85512 4.94337 4.96881 4.99920 5.00751 5.03094 5.04622 5.04759 5.04830 5.06443 5.06994 5.07419 5.08123 5.08569 5.10135 5.10910 5.11654 5.11974 5.14082 5.14568 5.14884 5.16446 5.17853 5.18479 5.19989 5.21252 5.22446 5.24417 5.25256 5.27720 5.29230 5.33107 5.33512 5.36801 5.39503 5.40287 5.40570 5.41228 5.41761 5.42096 5.44710 5.45745 5.46116 5.46997 5.49145 5.50604 5.50730 5.52616 5.52781 5.66789 5.69439 5.70544 5.72095 5.75556 5.77431 5.78361 5.83093 5.87432 5.87603 5.90487 5.90597 5.93601 5.93969 6.03716 6.03876 6.04764 6.05584 6.14121 6.15903 6.18874 6.20724 6.30539 6.30633 6.31399 6.32056 6.33900 6.35007 6.36025 6.36161 6.42630 6.43407 6.44005 6.44827 6.44837 6.46367 6.47758 6.52102 6.58262 6.59598 6.61150 6.62574 6.64103 6.66128 6.67231 6.67658 6.69135 6.70031 6.70556 6.70882 6.73345 6.73882 6.75681 6.77077 6.95059 6.96381 6.97743 6.98893 7.04357 7.04766 7.06285 7.06416 7.12172 7.13083 7.14358 7.15019 7.17766 7.21682 7.23801 7.24727 22.35775 22.43401 22.44615 22.46422 22.49530 22.56089 23.19931 23.21638 23.25352 23.26383 32.60783 32.61205 43.69702 43.70132 43.74415 43.77948 43.79747 43.90705 43.98460 43.99277 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 Ti O O O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H 1.027360 -0.558250 -0.436278 -0.560620 -0.432070 -0.544344 -0.568496 -0.543866 -0.575097 0.072897 0.062771 -0.098818 -0.099694 -0.096253 0.409197 -0.104085 0.408460 -0.097229 0.377457 -0.097409 0.381755 0.167987 0.151299 0.166852 0.152106 0.183805 0.176270 0.183506 0.176150 0.171651 0.185643 0.172487 0.184857 -0.00000 4.08538799e+00 1.56708526e-01 -3.10683906e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.3840 0.3983 -7.8968 13.0517 -132.0778 -153.4478 -221.9502 59.6948 4.2500 -38.6041 37.0808 15.7108 -52.7916 59.6948 4.2500 -38.6041 -275.7393 -2525.8297 -2207.0646 312.5169 -768.9434 -565.8416 -224.9756 -1127.7801 -859.1902 25.5424 -2046.7532 -30988.3185 -18162.0522 -1523.0891 -1531.1365 1741.1943 -11511.5807 -2662.8084 -11289.1632 -5347.1332 -3170.0606 -9537.3398 -3353.0148 -166.2671 -1324.1642 0 -1948.5031296 9.357E-10 1.784E-5 27.5686675,11.6805969,-39.2492644,44.3816465,3.1597569,-28.7011878 C01 [X(C10H12N2O8Ti1)] 4.085388 0.1567085 -3.1068391 -0.000000773 0.000016308 -0.000000174 0.000006578 0.000022877 -0.000017667 0.000000732 0.000022969 -0.000003624 -0.000006479 -0.000020611 0.000017213 -0.000001357 0.000000350 0.000003539 -0.000018847 0.000031694 0.000042167 -0.000009106 0.000027183 0.000019947 0.000017156 0.000012717 -0.000042066 0.000007595 0.000021485 -0.000019849 -0.000006718 -0.000002637 0.000016161 0.000006874 -0.000003554 -0.000016154 -0.000002607 -0.000014124 0.000007419 0.000003677 -0.000018974 -0.000007318 0.000009928 0.000003756 -0.000024025 0.000005524 0.000017276 -0.000014656 -0.000009560 -0.000011873 0.000023861 -0.000005651 -0.000011375 0.000014510 -0.000011865 0.000007260 0.000027600 -0.000013719 0.000023234 0.000030741 0.000011725 -0.000006239 -0.000027388 0.000012503 0.000010251 -0.000030683 -0.000001848 -0.000007470 0.000005021 -0.000005112 -0.000025248 0.000014396 0.000002954 -0.000025871 -0.000004873 0.000006927 -0.000027024 -0.000014227 0.000011491 -0.000006006 -0.000026903 0.000014293 0.000009726 -0.000034930 -0.000010244 -0.000024843 0.000026543 -0.000014365 -0.000005887 0.000034830 -0.000009896 0.000011036 0.000022615 -0.000016028 0.000000194 0.000038270 0.000009852 -0.000014697 -0.000022258 0.000016368 -0.000011881 -0.000038036 323.9825999999999 AuxInfo=1/0/N:12,13,16,18,14,20,17,19,15,21,10,11,4,5,6,7,2,3,8,9;1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16,17,18,19,20);/CRV:7.3,8.3,9.3,10.3,13.1,14-1,15.1,16-1,17.1,18-1,19.1,20-1;/rA:33TiO1OO1OO1OO1ON4N4CCCC3CC3CC3CC3HHHHHHHHHHHH/rB:;s1;;s1;;s1;;s1;s1;s1;s10;s11s12;s11;s2s3s14;s10;s4s5s16;s10;s6s7s18;s11;s8s9s20;s12;s12;s13;s13;s14;s14;s16;s16;s18;s18;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C63-1 MARCOF Step 5 - PBEPBE-GD3MBJ-SMD(water)_def2-TZVP-TZVPD-SDD ES64L-G16RevC.01 2-Dec-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 0 323.9825999999999 AuxInfo=1/0/N:12,13,16,18,14,20,17,19,15,21,10,11,4,5,6,7,2,3,8,9;1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16,17,18,19,20);/CRV:7.3,8.3,9.3,10.3,13.1,14-1,15.1,16-1,17.1,18-1,19.1,20-1;/rA:33TiO1OO1OO1OO1ON4N4CCCC3CC3CC3CC3HHHHHHHHHHHH/rB:;s1;;s1;;s1;;s1;s1;s1;s10;s11s12;s11;s2s3s14;s10;s4s5s16;s10;s6s7s18;s11;s8s9s20;s12;s12;s13;s13;s14;s14;s16;s16;s18;s18;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; NPROCSHARED=32 LINDAWORKERS=cib63-1:1,cib63-3:1,cib64-1:1,cib64-2:1 MEM=30000MB CHK=Ti-EDTA_conf1 #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 48 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 47.9479467 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 23.9800000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (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 1 1 1 1 1 1 2 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 16 18 18 18 20 20 20 3 5 7 9 10 11 15 15 17 17 19 19 21 21 12 16 18 13 14 20 13 22 23 24 25 15 26 27 17 28 29 19 30 31 21 32 33 1.9493 1.9555 1.9498 1.9451 2.2677 2.2691 1.2287 1.3199 1.2294 1.3185 1.2276 1.3268 1.2274 1.3266 1.4873 1.4851 1.4796 1.4871 1.4851 1.4797 1.5112 1.0972 1.1006 1.0972 1.1005 1.5116 1.0989 1.1 1.5121 1.0989 1.1 1.5185 1.0992 1.0992 1.5182 1.0993 1.0993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 3 3 5 5 5 5 7 7 7 9 9 10 1 1 1 1 1 1 1 12 12 16 1 1 1 13 13 14 10 10 10 13 13 22 11 11 11 12 12 24 11 11 11 15 15 26 2 2 3 10 10 10 17 17 28 4 4 5 10 10 10 19 19 30 6 6 7 11 11 11 21 21 32 8 8 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 5 7 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 5 7 9 10 11 7 9 10 11 9 10 11 10 11 11 15 17 19 21 12 16 18 16 18 18 13 14 20 14 20 20 13 22 23 22 23 23 12 24 25 24 25 25 15 26 27 26 27 27 3 14 14 17 28 29 28 29 29 5 16 16 19 30 31 30 31 31 7 18 18 21 32 33 32 33 33 9 20 20 154.6901 89.1668 101.5828 83.2337 76.8976 100.633 88.2155 76.8996 83.3434 134.3838 75.3395 150.0188 149.3711 75.0434 76.7305 124.3671 124.5452 122.5875 123.0238 109.897 107.01 105.1323 111.5563 112.6129 110.2877 110.2416 106.5397 105.3219 111.4206 112.7757 110.1852 109.0587 108.0881 110.4425 111.2088 110.5029 107.5063 109.0261 108.2668 110.3529 111.2084 110.5419 107.4129 112.0319 111.1255 109.3281 110.7514 105.9842 107.3729 123.3831 122.592 113.9646 112.0421 111.1513 109.3451 110.7056 106.0226 107.3259 123.3867 122.5162 114.0328 109.2443 109.1462 111.8555 107.0423 111.1943 108.2172 123.3205 122.8425 113.8091 108.998 109.2836 111.873 107.0632 111.1966 108.2929 123.3307 123.0064 113.6369 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 7 9 10 11 3 7 9 10 11 3 5 9 10 11 3 5 7 10 11 3 3 3 5 5 5 7 7 7 9 9 9 11 11 11 3 3 3 5 5 5 7 7 7 9 9 9 10 10 10 1 1 1 1 1 1 1 1 1 1 1 16 16 16 18 18 18 1 1 1 12 12 12 18 18 18 1 1 1 12 12 12 16 16 16 1 1 1 14 14 14 20 20 20 1 1 1 13 13 13 20 20 20 1 1 1 13 13 13 14 14 14 10 10 10 22 22 22 23 23 23 11 11 26 26 27 27 10 10 28 28 29 29 10 10 30 30 31 31 11 11 32 32 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 7 7 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 3 3 3 3 3 5 5 5 5 5 7 7 7 7 7 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 17 17 19 19 21 21 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 15 15 15 15 15 17 17 17 17 17 19 19 19 19 19 21 21 21 21 21 12 16 18 12 16 18 12 16 18 12 16 18 12 16 18 13 14 20 13 14 20 13 14 20 13 14 20 13 14 20 2 14 4 16 6 18 8 20 13 22 23 13 22 23 13 22 23 17 28 29 17 28 29 17 28 29 19 30 31 19 30 31 19 30 31 12 24 25 12 24 25 12 24 25 15 26 27 15 26 27 15 26 27 21 32 33 21 32 33 21 32 33 11 24 25 11 24 25 11 24 25 2 3 2 3 2 3 4 5 4 5 4 5 6 7 6 7 6 7 8 9 8 9 8 9 54.7298 168.3642 -56.3116 93.0292 15.1343 52.2848 -58.9618 166.1135 13.0944 90.9658 -58.5387 97.9771 -164.0092 24.685 2.848 97.8095 -58.6623 -161.8308 1.4882 24.9233 -62.4544 176.2577 58.9771 101.7599 -19.528 -136.8087 -153.3656 85.3465 -31.9341 38.8766 -82.4113 160.308 15.6246 -105.6633 137.056 100.0123 -21.0226 -138.0604 -64.0656 174.8996 57.8618 35.6906 -85.3443 157.618 -153.9925 84.9726 -32.0652 13.9916 -107.0432 135.919 172.5517 -4.6866 174.4409 -2.704 167.4372 -10.6902 167.2325 -10.9597 -42.8216 78.2084 -164.4391 75.6998 -163.2702 -45.9177 -159.6613 -38.6313 78.7212 23.9091 148.3563 -93.3327 -96.3239 28.1234 146.4344 137.746 -97.8067 20.5043 35.4379 -81.2932 158.984 155.0783 38.3472 -81.3757 -79.5898 163.6791 43.9562 -41.3312 79.7864 -162.919 76.7419 -162.1405 -44.8459 -158.7362 -37.6187 79.6759 24.9169 149.3971 -92.2604 -95.3611 29.1191 147.4616 138.674 -96.8458 21.4967 35.4703 -81.2241 158.8563 155.742 39.0475 -80.872 -79.0623 164.2433 44.3237 56.491 -62.8137 177.964 -62.6141 178.0813 58.8589 178.0718 58.7671 -60.4552 166.7175 -16.0196 42.0296 -140.7075 -74.1174 103.1454 166.5312 -16.2959 41.8366 -140.9905 -74.2534 102.9194 161.4979 -20.3646 -80.4444 97.6931 37.5615 -144.301 161.549 -20.2521 -80.3501 97.8488 37.7611 -144.04 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00135 0.00148 0.00170 0.00190 0.00211 0.00301 0.00470 0.00575 0.00654 0.00919 0.01951 0.02075 0.02102 0.02266 0.02513 0.02707 0.02782 0.03015 0.03403 0.03497 0.03620 0.03698 0.03718 0.03781 0.03865 0.03901 0.03965 0.04347 0.04389 0.04499 0.04830 0.05042 0.05343 0.05417 0.06089 0.06607 0.06633 0.07241 0.07285 0.07511 0.07781 0.07798 0.07871 0.08319 0.08506 0.09019 0.09741 0.09886 0.10138 0.10203 0.10822 0.11006 0.13846 0.14583 0.18405 0.18511 0.19346 0.19592 0.19698 0.19871 0.20137 0.20543 0.22795 0.22974 0.23420 0.23667 0.24548 0.25136 0.26616 0.27253 0.27434 0.28905 0.29128 0.32148 0.32211 0.32314 0.32337 0.32397 0.32423 0.32885 0.32941 0.32987 0.32999 0.33184 0.33286 0.33915 0.33963 0.35668 0.36219 0.73398 0.73614 0.73757 0.74221 Angle between quadratic step and forces= 71.66 degrees. 1 2 0.00000174 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 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 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 3.68360 3.69540 3.68462 3.67569 4.28532 4.28806 2.32185 2.49424 2.32315 2.49151 2.31985 2.50738 2.31947 2.50698 2.81057 2.80651 2.79609 2.81024 2.80646 2.79615 2.85580 2.07332 2.07979 2.07339 2.07971 2.85660 2.07654 2.07875 2.85745 2.07668 2.07861 2.86947 2.07723 2.07711 2.86907 2.07746 2.07741 2.69985 1.55625 1.77295 1.45270 1.34212 1.75638 1.53965 1.34215 1.45462 2.34544 1.31492 2.61832 2.60702 1.30975 1.33920 2.17062 2.17372 2.13955 2.14717 1.91806 1.86768 1.83490 1.94702 1.96547 1.92488 1.92408 1.85947 1.83821 1.94466 1.96831 1.92309 1.90343 1.88649 1.92758 1.94096 1.92864 1.87634 1.90286 1.88961 1.92602 1.94095 1.92932 1.87471 1.95533 1.93951 1.90814 1.93298 1.84977 1.87401 2.15344 2.13963 1.98906 1.95550 1.93996 1.90843 1.93218 1.85044 1.87319 2.15350 2.13831 1.99025 1.90667 1.90496 1.95225 1.86824 1.94071 1.88875 2.15235 2.14401 1.98634 1.90237 1.90736 1.95255 1.86860 1.94075 1.89007 2.15253 2.14687 1.98334 0.95522 2.93851 -0.98282 1.62367 0.26414 0.91254 -1.02908 2.89923 0.22854 1.58765 -1.02169 1.71002 -2.86250 0.43084 0.04971 1.70710 -1.02385 -2.82448 0.02597 0.43499 -1.09003 3.07628 1.02934 1.77605 -0.34083 -2.38776 -2.67673 1.48958 -0.55736 0.67852 -1.43835 2.79790 0.27270 -1.84417 2.39208 1.74554 -0.36691 -2.40961 -1.11816 3.05257 1.00988 0.62292 -1.48954 2.75095 -2.68768 1.48305 -0.55964 0.24420 -1.86826 2.37223 3.01159 -0.08180 3.04457 -0.04719 2.92233 -0.18658 2.91876 -0.19128 -0.74738 1.36499 -2.87000 1.32121 -2.84960 -0.80142 -2.78662 -0.67424 1.37394 0.41729 2.58931 -1.62896 -1.68117 0.49085 2.55576 2.40412 -1.70705 0.35787 0.61851 -1.41883 2.77479 2.70663 0.66928 -1.42027 -1.38910 2.85674 0.76718 -0.72137 1.39253 -2.84347 1.33940 -2.82989 -0.78271 -2.77047 -0.65657 1.39061 0.43488 2.60747 -1.61025 -1.66437 0.50822 2.57369 2.42032 -1.69028 0.37519 0.61907 -1.41763 2.77257 2.71821 0.68151 -1.41148 -1.37990 2.86659 0.77359 0.98595 -1.09631 3.10606 -1.09282 3.10810 1.02728 3.10794 1.02568 -1.05514 2.90977 -0.27960 0.73356 -2.45581 -1.29359 1.80023 2.90652 -0.28442 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2.49424 2.32315 2.49151 2.31985 2.50738 2.31947 2.50698 2.81057 2.80651 2.79609 2.81024 2.80646 2.79615 2.85580 2.07332 2.07979 2.07339 2.07971 2.85660 2.07654 2.07875 2.85745 2.07668 2.07861 2.86947 2.07723 2.07711 2.86907 2.07746 2.07741 2.69985 1.55625 1.77296 1.45270 1.34212 1.75638 1.53965 1.34215 1.45461 2.34544 1.31492 2.61832 2.60702 1.30975 1.33920 2.17062 2.17372 2.13956 2.14717 1.91806 1.86768 1.83491 1.94702 1.96547 1.92488 1.92408 1.85947 1.83821 1.94466 1.96831 1.92309 1.90343 1.88649 1.92758 1.94096 1.92864 1.87634 1.90286 1.88961 1.92602 1.94095 1.92932 1.87471 1.95533 1.93951 1.90814 1.93298 1.84977 1.87401 2.15344 2.13963 1.98906 1.95550 1.93996 1.90843 1.93218 1.85044 1.87319 2.15350 2.13831 1.99025 1.90667 1.90496 1.95225 1.86824 1.94071 1.88875 2.15235 2.14401 1.98634 1.90237 1.90736 1.95255 1.86860 1.94075 1.89007 2.15253 2.14687 1.98334 0.95522 2.93851 -0.98282 1.62367 0.26415 0.91255 -1.02907 2.89923 0.22854 1.58766 -1.02170 1.71002 -2.86251 0.43083 0.04970 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2.81867 -0.35543 -1.40402 1.70506 0.65557 -2.51853 2.81956 -0.35346 -1.40237 1.70779 0.65906 -2.51397 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000008 0.000002 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.288728e-12 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 1 1 1 1 1 1 2 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 16 18 18 18 20 20 20 3 5 7 9 10 11 15 15 17 17 19 19 21 21 12 16 18 13 14 20 13 22 23 24 25 15 26 27 17 28 29 19 30 31 21 32 33 1.9493 1.9555 1.9498 1.9451 2.2677 2.2691 1.2287 1.3199 1.2294 1.3185 1.2276 1.3268 1.2274 1.3266 1.4873 1.4851 1.4796 1.4871 1.4851 1.4797 1.5112 1.0972 1.1006 1.0972 1.1005 1.5116 1.0989 1.1 1.5121 1.0989 1.1 1.5185 1.0992 1.0992 1.5182 1.0993 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 3 3 5 5 5 5 7 7 7 9 9 10 1 1 1 1 1 1 1 12 12 16 1 1 1 13 13 14 10 10 10 13 13 22 11 11 11 12 12 24 11 11 11 15 15 26 2 2 3 10 10 10 17 17 28 4 4 5 10 10 10 19 19 30 6 6 7 11 11 11 21 21 32 8 8 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 5 7 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 5 7 9 10 11 7 9 10 11 9 10 11 10 11 11 15 17 19 21 12 16 18 16 18 18 13 14 20 14 20 20 13 22 23 22 23 23 12 24 25 24 25 25 15 26 27 26 27 27 3 14 14 17 28 29 28 29 29 5 16 16 19 30 31 30 31 31 7 18 18 21 32 33 32 33 33 9 20 20 154.6901 89.1668 101.5828 83.2337 76.8976 100.633 88.2155 76.8996 83.3434 134.3838 75.3395 150.0188 149.3711 75.0434 76.7305 124.3671 124.5452 122.5875 123.0238 109.897 107.01 105.1323 111.5563 112.6129 110.2877 110.2416 106.5397 105.3219 111.4206 112.7757 110.1852 109.0587 108.0881 110.4425 111.2088 110.5029 107.5063 109.0261 108.2668 110.3529 111.2084 110.5419 107.4129 112.0319 111.1255 109.3281 110.7514 105.9842 107.3729 123.3831 122.592 113.9646 112.0421 111.1513 109.3451 110.7056 106.0226 107.3259 123.3867 122.5162 114.0328 109.2443 109.1462 111.8555 107.0423 111.1943 108.2172 123.3205 122.8425 113.8091 108.998 109.2836 111.873 107.0632 111.1966 108.2929 123.3307 123.0064 113.6369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 7 9 10 11 3 7 9 10 11 3 5 9 10 11 3 5 7 10 11 3 3 3 5 5 5 7 7 7 9 9 9 11 11 11 3 3 3 5 5 5 7 7 7 9 9 9 10 10 10 1 1 1 1 1 1 1 1 1 1 1 16 16 16 18 18 18 1 1 1 12 12 12 18 18 18 1 1 1 12 12 12 16 16 16 1 1 1 14 14 14 20 20 20 1 1 1 13 13 13 20 20 20 1 1 1 13 13 13 14 14 14 10 10 10 22 22 22 23 23 23 11 11 26 26 27 27 10 10 28 28 29 29 10 10 30 30 31 31 11 11 32 32 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 7 7 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 3 3 3 3 3 5 5 5 5 5 7 7 7 7 7 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 17 17 19 19 21 21 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 15 15 15 15 15 17 17 17 17 17 19 19 19 19 19 21 21 21 21 21 12 16 18 12 16 18 12 16 18 12 16 18 12 16 18 13 14 20 13 14 20 13 14 20 13 14 20 13 14 20 2 14 4 16 6 18 8 20 13 22 23 13 22 23 13 22 23 17 28 29 17 28 29 17 28 29 19 30 31 19 30 31 19 30 31 12 24 25 12 24 25 12 24 25 15 26 27 15 26 27 15 26 27 21 32 33 21 32 33 21 32 33 11 24 25 11 24 25 11 24 25 2 3 2 3 2 3 4 5 4 5 4 5 6 7 6 7 6 7 8 9 8 9 8 54.7298 168.3642 -56.3116 93.0292 15.1343 52.2848 -58.9618 166.1135 13.0944 90.9658 -58.5387 97.9771 -164.0092 24.685 2.848 97.8095 -58.6623 -161.8308 1.4882 24.9233 -62.4544 176.2577 58.9771 101.7599 -19.528 -136.8087 -153.3656 85.3465 -31.9341 38.8766 -82.4113 160.308 15.6246 -105.6633 137.056 100.0123 -21.0226 -138.0604 -64.0656 174.8996 57.8618 35.6906 -85.3443 157.618 -153.9925 84.9726 -32.0652 13.9916 -107.0432 135.919 172.5517 -4.6866 174.4409 -2.704 167.4372 -10.6902 167.2325 -10.9597 -42.8216 78.2084 -164.4391 75.6998 -163.2702 -45.9177 -159.6613 -38.6313 78.7212 23.9091 148.3563 -93.3327 -96.3239 28.1234 146.4344 137.746 -97.8067 20.5043 35.4379 -81.2932 158.984 155.0783 38.3472 -81.3757 -79.5898 163.6791 43.9562 -41.3312 79.7864 -162.919 76.7419 -162.1405 -44.8459 -158.7362 -37.6187 79.6759 24.9169 149.3971 -92.2604 -95.3611 29.1191 147.4616 138.674 -96.8458 21.4967 35.4703 -81.2241 158.8563 155.742 39.0475 -80.872 -79.0623 164.2433 44.3237 56.491 -62.8137 177.964 -62.6141 178.0813 58.8589 178.0718 58.7671 -60.4552 166.7175 -16.0196 42.0296 -140.7075 -74.1174 103.1454 166.5312 -16.2959 41.8366 -140.9905 -74.2534 102.9194 161.4979 -20.3646 -80.4444 97.6931 37.5615 -144.301 161.549 -20.2521 -80.3501 97.8488 37.7611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0778127896 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.062291 0.000000 1.949275 2.244189 0.000000 4.071013 7.644939 5.767477 0.000000 1.955522 5.772000 3.809939 2.243546 0.000000 4.043736 5.865842 4.105694 5.902347 4.942746 0.000000 1.949818 4.928031 2.736956 4.557698 3.005486 2.248798 0.000000 4.042770 5.899289 4.962018 5.803889 4.078803 8.009040 5.789276 0.000000 1.945089 4.544624 3.017548 4.897871 2.714874 5.793385 3.590358 2.248542 0.000000 2.267696 4.517287 2.810784 3.633127 2.637473 3.589848 2.589614 5.831236 4.064086 0.000000 2.269143 3.632739 2.635011 4.492727 2.818568 5.843471 4.076219 3.587491 2.579563 2.815890 0.000000 3.106471 4.115585 3.109970 4.333798 3.478654 4.835506 3.928166 5.945229 4.534431 1.487292 2.441429 0.000000 3.113761 4.323114 3.457770 4.115678 3.144375 5.950127 4.548811 4.838391 3.923904 2.442070 1.487113 1.511224 0.000000 3.045205 2.407404 2.376550 5.949413 4.169591 6.257646 4.684306 4.055940 3.144049 3.668148 1.485112 3.067205 2.455652 0.000000 2.906284 1.228668 1.319893 6.455967 4.554652 5.301142 4.031916 4.950351 3.468626 3.522569 2.484937 3.238054 3.313309 1.511647 0.000000 3.052628 5.968769 4.166937 2.407534 2.376678 4.066484 3.165236 6.225177 4.666423 1.485141 3.653270 2.457804 3.058814 4.822091 4.915558 0.000000 2.913147 6.460952 4.550348 1.229357 1.318452 4.947865 3.476664 5.255413 4.005188 2.485484 3.506550 3.325669 3.245675 4.905717 5.281034 1.512097 0.000000 3.013893 4.580927 2.968897 4.745479 3.810738 2.415500 2.385986 6.945394 4.941272 1.479625 4.010778 2.468528 3.750401 4.501435 3.855227 2.432857 3.654113 0.000000 2.889479 5.053739 3.118203 4.979462 3.833057 1.227612 1.326850 6.910348 4.729733 2.444595 4.630314 3.744704 4.761069 5.133700 4.323369 3.082093 3.918783 1.518458 0.000000 3.018744 4.747555 3.819975 4.528292 2.963415 6.949216 4.946867 2.416993 2.383307 4.001414 1.479659 3.748450 2.470744 2.431346 3.658230 4.469298 3.817506 5.299982 5.735745 0.000000 2.890663 4.975912 3.849848 5.002939 3.097359 6.914038 4.730825 1.227413 1.326636 4.619702 2.440714 4.754729 3.745728 3.070233 3.920040 5.105908 4.284489 5.733751 5.779106 1.518248 0.000000 3.388815 3.252820 2.708675 5.368153 4.257012 4.827584 4.116540 6.262436 4.772427 2.104533 2.725057 1.097156 2.164996 2.784143 2.607977 3.374724 4.292473 2.544138 3.824351 4.171066 5.075523 0.000000 4.103044 5.005862 4.156365 4.484075 4.162712 5.278565 4.702213 6.868558 5.561536 2.136989 3.406991 1.100578 2.158743 4.040157 4.248530 2.614006 3.675733 2.886989 4.309488 4.582137 5.707504 1.772423 0.000000 3.416944 5.363115 4.251302 3.259563 2.766367 6.271504 4.800207 4.836394 4.128868 2.727417 2.106699 2.165016 1.097189 3.372245 4.288338 2.773991 2.627005 4.171477 5.087422 2.544289 3.833386 3.081737 2.505232 0.000000 4.104369 4.453893 4.129187 5.012953 4.193594 6.870306 5.571563 5.286334 4.695228 3.407749 2.135676 2.159200 1.100533 2.602347 3.646883 4.035317 4.261476 4.583057 5.710915 2.896226 4.312837 2.506364 2.507695 1.771354 0.000000 4.000869 2.667443 3.219996 6.462627 4.935791 6.934695 5.556990 4.831323 4.191386 4.141878 2.142284 3.161475 2.522877 1.098858 2.160939 5.268740 5.483352 4.963735 5.830491 3.006498 3.935944 2.771281 3.932979 3.506273 2.199011 0.000000 3.494746 2.779074 2.945979 6.511995 4.605197 6.966406 5.227483 3.426010 2.947398 4.589177 2.120622 4.122068 3.337681 1.100029 2.100226 5.665769 5.526363 5.425953 5.863022 2.427357 2.682364 3.878205 5.102121 4.100642 3.430264 1.771837 0.000000 4.001776 6.474500 4.923125 2.665435 3.220591 4.851713 4.214304 6.887231 5.528439 2.142684 4.112544 2.521700 3.135506 5.256940 5.483203 1.098930 2.160814 3.016210 3.955010 4.913807 5.788367 3.513329 2.212560 2.731705 3.912277 5.496902 6.170218 0.000000 3.515082 6.547830 4.619654 2.780411 2.944820 3.443482 2.982723 6.946014 5.226053 2.120804 4.584058 3.335214 4.115663 5.677110 5.551491 1.099952 2.101069 2.426233 2.702597 5.403886 5.848418 4.099816 3.428795 3.870133 5.096348 6.191611 6.501065 1.771300 0.000000 3.331268 3.763681 2.583206 5.671757 4.510352 2.844360 2.926821 7.114515 5.126162 2.112927 4.040946 2.558297 3.873264 4.157238 3.268986 3.367750 4.529123 1.099224 2.119522 5.453046 5.903254 2.148174 3.058944 4.542185 4.533641 4.526499 5.097214 3.842687 3.508328 0.000000 4.019488 5.479772 4.041963 4.945466 4.487490 2.665142 3.248716 7.896884 5.953251 2.146695 4.864623 2.925846 4.326569 5.412447 4.833412 2.590989 4.023125 1.099157 2.172710 6.134879 6.685064 3.090743 2.932200 4.626234 5.078907 5.742805 6.392761 2.863205 2.357130 1.780973 0.000000 3.337393 5.673956 4.514133 3.698991 2.578670 7.102909 5.123524 2.845805 2.925786 4.023615 2.114791 3.872071 2.568185 3.369064 4.532141 4.113393 3.221948 5.440129 5.892241 1.099346 2.119703 4.543018 4.536001 2.156637 3.083159 3.839971 3.510950 4.464558 5.059616 5.785133 6.152785 0.000000 4.023573 4.949038 4.498169 5.422421 4.038171 7.906782 5.961953 2.668467 3.245761 4.858496 2.147065 4.327173 2.924519 2.591724 4.028621 5.380161 4.795551 6.141001 6.692412 1.099318 2.172676 4.633618 5.078226 3.079375 2.938654 2.849312 2.369610 5.689805 6.369735 6.173668 6.951168 1.782055 0.000000 0.3960145 0.3133269 0.2489158 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 821 RedAO= T EigKep= 2.04D-05 NBF= 821 NBsUse= 821 1.00D-06 EigRej= -1.00D+00 NBFU= 821 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 927 925 926 926 927 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1948.50312954987 -1948.50312955 1 1.942272742128e+03 -9.296960773902e+03 3.049070180071e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3932160000 LenX= 3930363526 LenY= 3929482744 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= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 15099 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 3932160000 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 384. 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= 890000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.32D-14 1.00D-09 XBig12= 3.77D+02 5.67D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.32D-14 1.00D-09 XBig12= 1.89D+02 3.47D+00. 99 vectors produced by pass 2 Test12= 6.32D-14 1.00D-09 XBig12= 4.30D+00 2.30D-01. 99 vectors produced by pass 3 Test12= 6.32D-14 1.00D-09 XBig12= 2.03D-02 1.39D-02. 99 vectors produced by pass 4 Test12= 6.32D-14 1.00D-09 XBig12= 4.13D-05 4.03D-04. 72 vectors produced by pass 5 Test12= 6.32D-14 1.00D-09 XBig12= 5.57D-08 1.62D-05. 13 vectors produced by pass 6 Test12= 6.32D-14 1.00D-09 XBig12= 3.48D-11 3.51D-07. 3 vectors produced by pass 7 Test12= 6.32D-14 1.00D-09 XBig12= 3.10D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 583 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 313.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.598 -11.559 352.249 32.048 -11.371 301.869 352.564 -14.541 420.588 39.927 -14.807 371.742 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) PT159369.400S Sat Dec 2 21:57:39 2023 -18.77422 -18.74787 -18.74765 -18.74682 -18.74605 -16.34147 -16.34057 -16.33989 -14.05816 -14.05814 -10.01482 -10.01471 -10.01458 -10.01374 -9.93417 -9.93392 -9.93310 -9.93305 -9.92978 -9.92963 -2.28433 -1.44222 -1.43889 -1.43615 -0.99953 -0.99502 -0.99422 -0.99354 -0.92179 -0.91272 -0.91218 -0.91134 -0.89399 -0.87914 -0.72198 -0.69476 -0.69448 -0.65206 -0.60589 -0.55654 -0.51941 -0.51239 -0.51078 -0.50748 -0.49478 -0.48631 -0.47670 -0.46226 -0.45240 -0.44842 -0.43307 -0.42473 -0.42383 -0.42144 -0.41347 -0.41141 -0.40781 -0.40222 -0.40069 -0.38940 -0.38588 -0.37314 -0.35342 -0.35088 -0.34550 -0.34120 -0.32013 -0.30792 -0.29824 -0.29709 -0.28840 -0.28300 -0.28064 -0.27951 -0.27848 -0.27094 -0.27006 -0.24765 -0.24604 -0.24362 -0.24323 -0.13028 -0.12387 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5.29230 5.33107 5.33512 5.36801 5.39503 5.40287 5.40570 5.41228 5.41761 5.42096 5.44710 5.45745 5.46116 5.46997 5.49145 5.50604 5.50730 5.52616 5.52781 5.66789 5.69439 5.70544 5.72095 5.75556 5.77431 5.78361 5.83093 5.87432 5.87603 5.90487 5.90597 5.93601 5.93969 6.03716 6.03876 6.04764 6.05584 6.14121 6.15903 6.18874 6.20724 6.30539 6.30633 6.31399 6.32056 6.33900 6.35007 6.36025 6.36161 6.42630 6.43407 6.44005 6.44827 6.44837 6.46367 6.47758 6.52102 6.58262 6.59598 6.61150 6.62574 6.64103 6.66128 6.67231 6.67658 6.69135 6.70031 6.70556 6.70882 6.73344 6.73882 6.75681 6.77077 6.95059 6.96381 6.97743 6.98893 7.04357 7.04766 7.06285 7.06416 7.12172 7.13083 7.14358 7.15019 7.17766 7.21682 7.23801 7.24727 22.35775 22.43401 22.44615 22.46422 22.49530 22.56089 23.19931 23.21638 23.25352 23.26383 32.60783 32.61205 43.69702 43.70132 43.74415 43.77948 43.79747 43.90705 43.98460 43.99277 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 Ti O O O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H 1.027360 -0.558250 -0.436278 -0.560620 -0.432070 -0.544345 -0.568496 -0.543866 -0.575097 0.072897 0.062771 -0.098818 -0.099694 -0.096253 0.409197 -0.104085 0.408460 -0.097229 0.377457 -0.097409 0.381755 0.167987 0.151299 0.166852 0.152106 0.183805 0.176270 0.183506 0.176150 0.171651 0.185643 0.172487 0.184857 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Ti O O O O O O O O N N C C C C C C C C C C 1.027360 -0.558250 -0.436278 -0.560620 -0.432070 -0.544345 -0.568496 -0.543866 -0.575097 0.072897 0.062771 0.220468 0.219263 0.263823 0.409197 0.255571 0.408460 0.260064 0.377457 0.259935 0.381755 0.00000 4.08538814e+00 1.56708546e-01 -3.10683948e+00 2.86597782e+02 -1.15587787e+01 3.52249039e+02 3.20479509e+01 -1.13708827e+01 3.01868590e+02 -36.4065 -22.4645 -13.2785 -0.0037 -0.0030 0.0033 49.3340 51.2160 62.4294 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 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 48.9430 50.2979 62.1524 75.9542 113.4365 120.8337 137.1255 161.4845 165.4281 178.9211 218.0981 226.5764 234.9118 285.4447 296.0166 302.3676 333.3904 340.2428 359.5532 389.8998 395.8511 403.9046 411.3931 455.9329 463.2605 464.7641 501.7912 515.5949 541.2091 543.2379 564.2374 574.2838 611.5557 650.2383 691.9523 703.2292 705.6468 716.0226 829.9630 860.9965 891.1256 896.6849 908.7142 915.7195 939.5187 945.7314 949.8851 961.8523 982.7741 1003.2925 1041.8757 1071.0609 1080.4333 1084.7412 1144.9418 1181.2260 1184.8845 1197.2380 1222.1930 1224.3171 1240.8497 1242.8010 1247.5724 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