Gaussian 09 GINC-KIMIK2021 CBGUSER 000189150 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 326.00452199999995 0 1 AuxInfo=1/0/N:18,20,16,19,15,17,4,8,3,5,9,10,11,12,13,14,6,7,1,2/E:(11,12)(14,15)/CRV:4.3,8.1,13.1,16.1,19.4,20.4/rA:34P4P4OOOOOO1OOO1OOO1CCCCC3CHHHHHHHHHHHHHH/rB:;;;;s1;s2;;s1;s1;s1;s2;s2;s2;s3;s4s15;s5s15;s6s16;s8s17;s7s19;s15;s16;s17;s18;s18;s20;s20;s3;s4;s5;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1256.inp" -scrdir="/scratch/" chk=000189150.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189150 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 31 31 16 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 7 8 9 10 12 13 15 15 15 16 16 17 17 18 18 19 20 20 6 9 10 11 7 12 13 14 15 28 16 29 17 30 18 20 19 31 32 33 34 16 17 21 18 22 19 23 24 25 20 26 27 1.6327 1.6466 1.6437 1.4622 1.6581 1.6223 1.6637 1.4577 1.437 0.9967 1.4219 0.9955 1.4208 0.9971 1.4653 1.4256 1.2141 0.991 0.9907 1.0223 0.9866 1.5496 1.5479 1.1111 1.5384 1.122 1.5369 1.1205 1.108 1.1114 1.5148 1.1136 1.1264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 6 6 9 9 10 7 7 7 12 12 13 15 16 17 1 2 1 1 2 2 3 3 3 16 16 17 4 4 4 15 15 18 5 5 5 15 15 19 6 6 6 16 16 24 8 8 17 7 7 7 19 19 26 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 9 10 12 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 9 10 11 10 11 11 12 13 14 13 14 14 28 29 30 18 20 31 32 33 34 16 17 21 17 21 21 15 18 22 18 22 22 15 19 23 19 23 23 16 24 25 24 25 25 17 20 20 19 26 27 26 27 27 102.6313 100.0899 116.0877 100.1762 116.4499 118.5702 102.7528 99.2471 116.8559 102.7962 117.0555 115.5643 109.4279 109.9074 110.7481 115.4146 119.04 117.9549 118.2231 117.3996 117.6775 107.611 105.0748 110.0778 110.0601 111.8058 111.9106 109.7355 109.8365 103.2627 112.3665 111.1501 110.1071 107.9217 109.9622 104.1019 111.8024 110.6097 112.0864 105.4614 108.9782 109.1378 111.8394 110.3507 110.8925 118.223 125.7039 116.0722 112.5619 112.4699 101.9685 111.1574 109.7789 108.4346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 9 10 11 6 10 11 6 9 11 12 13 14 7 13 14 7 12 14 28 28 28 29 29 29 30 30 30 1 1 1 2 2 2 3 3 3 17 17 17 21 21 21 3 3 3 16 16 16 21 21 21 4 4 4 15 15 15 22 22 22 5 5 15 15 23 23 8 8 8 17 17 17 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 6 6 6 9 9 9 10 10 10 7 7 7 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 18 18 31 31 31 32 32 32 20 20 20 33 33 33 34 34 34 16 17 21 15 18 22 15 19 23 16 24 25 19 26 27 4 18 22 4 18 22 4 18 22 5 19 23 5 19 23 5 19 23 6 24 25 6 24 25 6 24 25 8 20 8 20 8 20 7 26 27 7 26 27 -49.4425 53.4887 -177.6104 -123.8916 133.2446 4.0479 152.2089 -102.8633 24.9452 -90.6417 14.8396 139.7645 32.1111 -70.619 161.582 148.8677 -105.6866 23.0472 77.7635 -164.9656 -44.3075 -43.7094 80.2906 -162.2898 -91.156 31.0368 151.283 -179.7551 -59.5375 61.6954 80.7387 -45.7594 -161.7028 40.5373 -81.9737 154.1235 -73.4419 164.0471 40.1443 161.5304 39.0195 -84.8834 -179.7492 59.1983 -66.4704 -64.1591 174.7883 49.1196 60.8085 -60.2441 174.0873 -92.1081 149.5741 25.6275 30.3458 -87.972 148.0814 154.8266 36.5088 -87.4378 -17.6818 161.9912 102.1797 -78.1472 -132.968 46.705 -15.5472 111.6519 -128.3804 164.8075 -67.9933 51.9744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 169 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61186 LenC2= 9754 LenP2D= 30022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.00D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00197 0.00397 0.00491 0.00541 0.00669 0.00740 0.00913 0.01283 0.01436 0.02270 0.02392 0.02520 0.02596 0.02840 0.03055 0.04413 0.04960 0.05104 0.05386 0.05434 0.05667 0.05860 0.06076 0.06306 0.07096 0.07308 0.07485 0.07899 0.08215 0.11264 0.11969 0.12111 0.12285 0.13053 0.13411 0.13595 0.14704 0.15252 0.15502 0.15824 0.15944 0.16020 0.16166 0.16259 0.16868 0.17237 0.17517 0.17900 0.18874 0.19164 0.20258 0.21360 0.21599 0.21959 0.22281 0.22740 0.24827 0.24996 0.25914 0.27423 0.27776 0.28895 0.29296 0.30714 0.30956 0.31464 0.31503 0.32193 0.32505 0.32652 0.32724 0.33136 0.36258 0.38427 0.38901 0.40685 0.41181 0.41869 0.42347 0.43135 0.43468 0.43848 0.44854 0.46542 0.47717 0.48177 0.48612 0.49195 0.49357 0.50102 0.52958 0.69116 0.91621 0.93754 1.02601 RFO step: Lambda=-2.53522311D-07. 1 2 3 0.00219252 0.00000253 0.00000000 0.00000169 0.00000006 0.00000006 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 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 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 3.23488 3.26391 3.22826 2.98264 3.29362 3.20792 3.28986 2.97499 2.77986 1.89061 2.76391 1.88394 2.74594 1.88773 2.84905 2.75670 2.40073 1.87377 1.87006 1.91825 1.86975 2.93783 2.94291 2.09488 2.89512 2.08697 2.89662 2.09407 2.08608 2.08539 2.86420 2.09773 2.08865 1.85819 1.71999 1.96806 1.72947 2.03210 2.11282 1.81388 1.70203 2.02387 1.84851 2.00791 2.03045 1.85792 1.85667 1.87155 2.10491 2.14201 2.00382 2.03524 1.93487 2.00874 1.89831 1.89310 1.94146 1.90746 1.92614 1.89685 1.90947 1.95625 1.85276 1.95738 1.90260 1.88156 1.87812 1.92514 1.89689 1.96196 1.88261 1.91734 1.87076 1.88068 1.89887 1.95492 1.92409 1.93218 2.05093 2.15753 2.07425 1.99151 1.94023 1.85718 1.88584 1.89000 1.89660 -0.92299 0.86045 3.11123 -1.71061 2.79607 0.50052 -2.99821 -1.10765 1.13515 -1.48401 0.41003 2.57757 0.55591 -1.22737 2.78740 2.80625 -1.61182 0.64349 1.07076 -3.13951 -1.05423 -0.71127 1.47128 -2.76186 -1.92186 0.22404 2.32700 2.98961 -1.18653 0.90920 1.26767 -0.87031 -2.93246 0.82929 -1.35261 2.84832 -1.23458 2.86670 0.78445 2.96359 0.78168 -1.30057 3.12139 0.99827 -1.11814 -1.09467 3.06539 0.94898 1.00835 -1.11477 3.05200 -1.31142 2.91247 0.75268 0.84447 -1.21483 2.90857 2.93902 0.87972 -1.28007 -0.22953 2.88019 1.86657 -1.30689 -2.32019 0.78954 -0.24587 1.92158 -2.31028 2.92967 -1.18608 0.86525 -0.00003 0.00001 -0.00001 0.00008 -0.00006 0.00004 -0.00007 0.00006 0.00001 0.00004 -0.00003 0.00003 0.00001 0.00005 -0.00005 -0.00005 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00007 0.00004 -0.00003 0.00006 0.00004 -0.00002 0.00001 0.00001 0.00001 -0.00006 0.00003 0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00005 0.00000 -0.00002 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00006 -0.00006 0.00002 0.00004 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00005 0.00004 -0.00024 0.00016 -0.00017 -0.00013 -0.00010 0.00014 -0.00013 -0.00010 0.00005 -0.00002 0.00006 0.00002 -0.00002 0.00000 -0.00005 0.00001 -0.00003 0.00012 0.00000 0.00017 -0.00028 0.00001 -0.00018 0.00000 -0.00003 0.00008 0.00003 0.00004 -0.00004 0.00000 -0.00001 0.00018 0.00012 -0.00032 -0.00006 -0.00001 0.00014 0.00012 0.00005 -0.00011 -0.00007 -0.00011 0.00015 0.00027 -0.00011 -0.00010 -0.00001 0.00001 -0.00017 0.00009 0.00011 0.00014 0.00014 -0.00001 0.00003 -0.00014 -0.00011 0.00009 -0.00006 0.00021 -0.00016 -0.00023 0.00032 -0.00005 -0.00005 0.00007 0.00013 0.00046 -0.00033 -0.00030 -0.00003 0.00004 0.00016 -0.00016 0.00001 -0.00001 0.00003 0.00001 -0.00005 0.00008 0.00010 0.00007 -0.00002 -0.00001 -0.00025 -0.00024 -0.00022 -0.00015 -0.00041 -0.00056 -0.00069 0.00214 0.00234 0.00238 0.00030 0.00027 0.00043 -0.00031 -0.00039 -0.00044 0.00021 0.00033 0.00023 0.00054 0.00044 0.00056 -0.00081 -0.00101 -0.00106 -0.00189 -0.00130 -0.00154 0.00046 0.00028 0.00038 -0.00014 -0.00025 -0.00005 -0.00074 -0.00080 -0.00080 -0.00073 -0.00079 -0.00078 -0.00068 -0.00074 -0.00074 -0.00090 -0.00124 -0.00094 -0.00082 -0.00116 -0.00086 -0.00098 -0.00132 -0.00102 0.00042 0.00047 0.00060 0.00032 0.00037 0.00049 0.00053 0.00059 0.00071 0.00078 0.00048 0.00108 0.00077 0.00076 0.00046 -0.00018 -0.00002 -0.00032 0.00014 0.00031 0.00000 0.00000 0.00006 -0.00005 0.00013 -0.00012 0.00001 -0.00013 0.00011 -0.00009 -0.00002 0.00002 0.00003 0.00006 0.00007 -0.00008 -0.00008 0.00002 0.00000 0.00000 -0.00005 -0.00002 -0.00003 0.00011 -0.00005 0.00009 -0.00004 0.00002 0.00005 0.00000 -0.00002 -0.00006 0.00002 0.00002 0.00003 0.00008 -0.00016 0.00019 -0.00012 0.00003 0.00009 -0.00001 -0.00011 0.00000 0.00005 -0.00001 -0.00032 0.00023 -0.00010 0.00020 0.00010 -0.00014 0.00008 0.00010 0.00007 -0.00041 0.00023 0.00008 -0.00010 0.00006 0.00014 -0.00021 0.00001 0.00024 0.00001 -0.00012 0.00007 -0.00014 -0.00011 0.00005 0.00037 0.00004 -0.00022 0.00012 0.00008 -0.00011 -0.00006 -0.00004 0.00000 0.00001 0.00004 -0.00005 0.00007 -0.00007 0.00017 0.00000 -0.00004 -0.00014 -0.00077 -0.00052 -0.00052 -0.00247 -0.00263 -0.00274 0.00219 0.00228 0.00231 0.00036 0.00038 0.00030 -0.00057 -0.00059 -0.00062 -0.00042 -0.00033 -0.00027 0.00027 0.00005 0.00042 -0.00025 -0.00038 -0.00013 -0.00115 -0.00085 -0.00115 0.00052 0.00057 0.00056 -0.00013 -0.00013 -0.00002 0.00019 0.00033 0.00031 0.00021 0.00034 0.00032 0.00006 0.00020 0.00018 0.00033 0.00033 0.00034 -0.00008 -0.00009 -0.00008 0.00001 0.00001 0.00002 0.00009 -0.00006 0.00001 -0.00017 -0.00031 -0.00025 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0.00000 -0.00003 0.00081 0.00049 0.00099 -0.00106 -0.00138 -0.00119 -0.00304 -0.00215 -0.00270 0.00098 0.00085 0.00094 -0.00027 -0.00038 -0.00007 -0.00055 -0.00047 -0.00049 -0.00051 -0.00044 -0.00046 -0.00062 -0.00055 -0.00057 -0.00057 -0.00091 -0.00060 -0.00090 -0.00125 -0.00094 -0.00097 -0.00132 -0.00100 0.00051 0.00042 0.00061 0.00015 0.00006 0.00025 0.00027 0.00018 0.00037 0.00211 0.00176 0.00240 0.00206 0.00223 0.00189 0.00024 0.00037 -0.00012 0.00061 0.00074 0.00024 3.23492 3.26401 3.22797 2.98293 3.29333 3.20780 3.28963 2.97524 2.77964 1.89049 2.76397 1.88395 2.74607 1.88782 2.84895 2.75661 2.40070 1.87379 1.87002 1.91832 1.86972 2.93797 2.94273 2.09484 2.89504 2.08694 2.89661 2.09420 2.08611 2.08541 2.86410 2.09775 2.08866 1.85841 1.72019 1.96758 1.72960 2.03197 2.11298 1.81409 1.70207 2.02364 1.84844 2.00785 2.03058 1.85787 1.85678 1.87135 2.10510 2.14211 2.00351 2.03541 1.93507 2.00895 1.89804 1.89331 1.94157 1.90722 1.92609 1.89709 1.90919 1.95648 1.85284 1.95716 1.90280 1.88158 1.87794 1.92511 1.89708 1.96279 1.88233 1.91682 1.87085 1.88080 1.89892 1.95470 1.92406 1.93218 2.05097 2.15758 2.07416 1.99166 1.94025 1.85742 1.88582 1.88996 1.89621 -0.92400 0.85970 3.11057 -1.71348 2.79288 0.49709 -2.99388 -1.10303 1.13984 -1.48335 0.41068 2.57831 0.55502 -1.22835 2.78634 2.80604 -1.61182 0.64345 1.07157 -3.13901 -1.05324 -0.71232 1.46990 -2.76306 -1.92490 0.22188 2.32431 2.99060 -1.18568 0.91015 1.26740 -0.87070 -2.93254 0.82874 -1.35309 2.84783 -1.23509 2.86626 0.78399 2.96297 0.78114 -1.30113 3.12083 0.99735 -1.11874 -1.09557 3.06414 0.94804 1.00738 -1.11609 3.05100 -1.31091 2.91289 0.75329 0.84462 -1.21477 2.90882 2.93929 0.87991 -1.27969 -0.22743 2.88196 1.86897 -1.30483 -2.31796 0.79143 -0.24562 1.92195 -2.31040 2.93027 -1.18534 0.86550 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000024 0.008800 0.002192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.205100e-07 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 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 7 8 9 10 12 13 15 15 15 16 16 17 17 18 18 19 20 20 6 9 10 11 7 12 13 14 15 28 16 29 17 30 18 20 19 31 32 33 34 16 17 21 18 22 19 23 24 25 20 26 27 1.7118 1.7272 1.7083 1.5783 1.7429 1.6976 1.7409 1.5743 1.471 1.0005 1.4626 0.9969 1.4531 0.9989 1.5077 1.4588 1.2704 0.9916 0.9896 1.0151 0.9894 1.5546 1.5573 1.1086 1.532 1.1044 1.5328 1.1081 1.1039 1.1035 1.5157 1.1101 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 9 9 10 7 7 7 12 12 13 15 16 17 1 2 1 1 2 2 3 3 3 16 16 17 4 4 4 15 15 18 5 5 5 15 15 19 6 6 6 16 16 24 8 8 17 7 7 7 19 19 26 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 9 10 12 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 9 10 11 10 11 11 12 13 14 13 14 14 28 29 30 18 20 31 32 33 34 16 17 21 17 21 21 15 18 22 18 22 22 15 19 23 19 23 23 16 24 25 24 25 25 17 20 20 19 26 27 26 27 27 106.4667 98.548 112.7614 99.0911 116.4305 121.0556 103.9278 97.5191 115.9591 105.9118 115.0448 116.336 106.4508 106.3793 107.2322 120.6024 122.7279 114.8103 116.6108 110.8598 115.0924 108.765 108.4666 111.2377 109.2895 110.3599 108.6817 109.4046 112.085 106.1551 112.1494 109.0108 107.8057 107.6086 110.3025 108.6841 112.4117 107.8658 109.8554 107.1864 107.7548 108.7972 112.0085 110.2424 110.706 117.5099 123.6173 118.8457 114.105 111.1667 106.4086 108.0507 108.289 108.6669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 11 6 10 11 6 9 11 12 13 14 7 13 14 7 12 14 28 28 28 29 29 29 30 30 30 1 1 1 2 2 2 3 3 3 17 17 17 21 21 21 3 3 3 16 16 16 21 21 21 4 4 4 15 15 15 22 22 22 5 5 15 15 23 23 8 8 8 17 17 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 6 6 6 9 9 9 10 10 10 7 7 7 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 18 18 18 31 31 31 32 32 32 20 20 20 33 33 33 34 34 34 16 17 21 15 18 22 15 19 23 16 24 25 19 26 27 4 18 22 4 18 22 4 18 22 5 19 23 5 19 23 5 19 23 6 24 25 6 24 25 6 24 25 8 20 8 20 8 20 7 26 27 7 26 -52.8834 49.3 178.2605 -98.0105 160.2031 28.6777 -171.7846 -63.4636 65.0393 -85.0276 23.493 147.6842 31.8512 -70.3233 159.7063 160.7865 -92.3503 36.8691 61.3503 -179.8805 -60.4027 -40.7528 84.2982 -158.2432 -110.1145 12.8363 133.3273 171.2923 -67.9833 52.0934 72.6323 -49.8653 -168.0178 47.5148 -77.4989 163.1967 -70.7364 164.2499 44.9456 169.8009 44.7872 -74.5171 178.8425 57.1966 -64.0649 -62.7199 175.6341 54.3726 57.7742 -63.8717 174.8668 -75.1389 166.8722 43.1254 48.3845 -69.6044 166.6488 168.3933 50.4044 -73.3424 -13.1514 165.0229 106.9467 -74.8791 -132.9371 45.2372 -14.0871 110.0982 -132.3691 167.8575 -67.9573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.00452199999995 AuxInfo=1/0/N:18,20,16,19,15,17,4,8,3,5,9,10,11,12,13,14,6,7,1,2/E:(11,12)(14,15)/CRV:4.3,8.1,13.1,16.1,19.4,20.4/rA:34P4P4OOOOOO1OOO1OOO1CCCCC3CHHHHHHHHHHHHHH/rB:;;;;s1;s2;;s1;s1;s1;s2;s2;s2;s3;s4s15;s5s15;s6s16;s8s17;s7s19;s15;s16;s17;s18;s18;s20;s20;s3;s4;s5;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.202301 0.000000 4.169891 5.442468 0.000000 4.582728 7.365024 2.637225 0.000000 6.287223 5.605170 3.615080 3.707035 0.000000 1.632657 7.877287 2.678579 3.120601 4.782509 0.000000 7.622829 1.658129 3.914673 6.082075 4.868890 6.334875 0.000000 7.085730 3.316654 3.855400 5.379379 2.635419 5.696862 2.806925 0.000000 1.646560 10.363794 5.026076 4.627069 7.052168 2.559775 8.780436 8.244034 0.000000 1.643743 9.760797 5.044640 5.258435 6.245625 2.511531 8.290983 7.231328 2.523769 0.000000 1.462230 9.225955 4.589354 5.581843 7.176991 2.627417 7.610193 7.501260 2.644633 2.671874 0.000000 9.296510 1.622333 5.871893 7.745952 5.276335 8.013836 2.563002 2.745692 10.564086 9.587438 9.397879 0.000000 9.518118 1.663691 5.483257 6.873344 5.123318 8.037298 2.530582 3.434281 10.490089 10.075005 9.754953 2.568156 0.000000 10.222827 1.457691 6.537793 8.565978 7.050822 8.982314 2.656698 4.738475 11.402897 10.882590 10.085434 2.628337 2.643057 0.000000 4.213702 5.737719 1.437000 2.431321 2.401752 2.626614 4.407106 3.327624 5.078042 4.629813 4.961248 5.814569 5.648810 7.016075 0.000000 3.922059 7.148673 2.411180 1.421919 2.926544 2.390760 5.854149 4.678924 4.315005 4.266918 5.015342 7.255174 6.849614 8.434050 1.549630 0.000000 5.759538 4.831883 2.370256 3.058373 1.420829 4.168749 3.826152 2.366620 6.568758 6.075429 6.476772 4.863658 4.442673 6.211732 1.547936 2.538310 0.000000 2.620293 8.276444 3.155929 2.423492 4.195002 1.465264 6.861456 5.767278 2.905238 2.884732 3.922432 8.328280 8.175833 9.506855 2.565651 1.538450 3.901779 0.000000 6.516108 3.363234 2.854164 4.396237 2.423189 5.026001 2.446242 1.214085 7.552364 6.888778 6.951788 3.374160 3.259723 4.760662 2.554478 3.913586 1.536903 5.111157 0.000000 6.887448 2.660233 2.870573 4.742113 3.783471 5.444484 1.425647 2.432084 7.883698 7.568349 7.101482 3.381756 2.672908 3.843401 3.290654 4.620288 2.589003 5.770912 1.514762 0.000000 3.902445 5.912280 2.096574 3.382345 2.699930 2.532225 4.591792 3.259410 5.034928 4.061807 4.579250 5.753828 6.071048 7.181090 1.111057 2.216961 2.216779 2.701646 2.838420 3.740878 0.000000 4.753536 7.482616 3.355382 2.003206 2.496622 3.340090 6.361951 4.763199 5.049202 4.783704 5.950345 7.438465 7.028609 8.844030 2.216982 1.122027 2.657130 2.193767 4.155686 5.096701 2.751399 0.000000 6.260659 5.107867 2.688437 2.695382 2.012513 4.628731 4.194612 3.185837 6.844173 6.717291 7.025086 5.385697 4.400804 6.429571 2.207453 2.709367 1.120548 4.219354 2.216481 2.806606 3.141447 2.765144 0.000000 2.843909 8.723277 3.947339 3.337556 4.270872 2.104892 7.379722 5.935608 3.236777 2.437448 4.211939 8.573957 8.670267 10.002990 3.075745 2.205148 4.302944 1.107983 5.485100 6.357187 2.882708 2.425793 4.777691 0.000000 2.865513 9.114329 3.835602 2.481418 5.024246 2.109491 7.681428 6.739381 2.486659 3.295088 4.204355 9.276717 8.917440 10.314378 3.463781 2.188891 4.707706 1.111389 5.991460 6.528429 3.767335 2.727093 4.809886 1.827864 0.000000 7.597979 2.852024 3.442010 4.815562 4.077935 6.089311 2.118033 3.114135 8.430816 8.334911 7.889068 3.814485 2.251399 3.932761 3.866567 4.966945 2.937546 6.258952 2.179956 1.113580 4.524484 5.351695 2.728479 6.918279 6.897850 0.000000 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2.063419 2.445572 3.392262 6.428095 4.745271 5.276171 5.032744 6.132691 7.425139 7.205673 9.066535 2.180616 1.104379 2.641489 2.145119 4.126285 5.130551 2.623226 0.000000 6.357336 5.212495 2.712361 2.631100 2.090717 4.651036 4.222324 3.191540 7.026732 6.930221 7.057304 5.456626 4.560109 6.671725 2.170732 2.697162 1.108134 4.192608 2.175168 2.805713 3.081343 2.822142 0.000000 3.080585 8.638030 3.736579 3.437158 4.218583 2.122888 7.253429 5.832211 3.706322 2.673231 4.463234 8.405449 8.707709 10.001524 2.916142 2.198471 4.202086 1.103905 5.328228 6.194350 2.642221 2.448530 4.719925 0.000000 2.974800 9.363438 4.000948 2.632600 4.910550 2.136118 7.921061 6.798048 2.803614 3.270534 4.427707 9.388812 9.181034 10.717091 3.506618 2.175968 4.706933 1.103540 6.032773 6.681007 3.781030 2.573516 4.813206 1.815999 0.000000 7.715360 3.019170 3.501334 4.828376 4.113824 6.155619 2.128317 3.093456 8.687087 8.489841 7.907344 3.979020 2.441108 4.244530 3.854833 4.979899 2.934033 6.255713 2.138265 1.110070 4.499524 5.378075 2.699092 6.766572 7.016704 0.000000 6.238025 3.698285 2.160712 4.366081 4.187141 4.814226 2.064117 3.209456 7.400194 7.042943 6.274322 4.464979 3.884808 4.792675 2.959603 4.277408 2.801285 5.236180 2.137817 1.105265 3.449927 4.950810 2.960154 5.713746 6.102279 1.799794 0.000000 3.281057 6.512849 1.000468 2.988813 4.418715 1.896205 4.848421 4.819359 4.469574 4.223778 3.563741 6.872039 6.706191 7.634579 1.999613 2.610691 3.314989 2.768250 3.844360 3.866115 2.378443 3.656707 3.608552 3.368193 3.603210 4.455165 2.970697 0.000000 4.371865 7.161383 2.180719 0.996938 4.108832 2.883598 5.729672 5.392654 4.720881 5.408904 5.054915 7.642526 6.745128 8.417961 2.459414 1.988828 3.141754 2.835770 4.246819 4.363828 3.467539 2.851556 2.713292 3.838224 3.116717 4.392472 3.755264 2.403880 0.000000 7.229497 5.250185 4.211907 4.612831 0.998944 5.637357 4.705720 2.046767 8.126141 7.155601 8.085103 4.586125 5.028965 6.807264 3.002780 3.758422 1.992333 4.898411 2.346216 3.851781 2.932852 3.334129 2.795280 4.781513 5.712235 4.240506 4.355787 4.925392 4.959492 0.000000 2.324568 11.249879 5.589765 4.989811 7.975765 3.290243 9.581867 9.311942 0.991555 3.512270 2.945193 11.595716 11.257122 12.338018 5.945410 5.083078 7.348012 3.940156 8.378421 8.518045 6.205375 5.850383 7.348330 4.541923 3.437695 8.870437 7.606451 4.765829 4.840618 8.726909 0.000000 2.326401 11.114749 6.015775 6.266805 7.646791 3.521666 9.545505 8.718684 2.867293 0.989591 3.224498 10.970330 11.519618 12.238637 5.885874 5.418712 7.392334 3.936191 8.220455 8.750072 5.455899 5.933248 7.913032 3.548470 4.027647 9.465505 7.989957 5.159539 6.321529 8.079727 3.717722 0.000000 9.084827 2.267006 5.399441 7.074776 4.334911 7.619038 2.679287 1.754539 10.368375 9.223153 9.379403 1.015095 3.011002 3.591657 5.061858 6.454953 4.085803 7.514259 2.702122 3.148595 4.903793 6.499731 4.727452 7.474375 8.502869 3.706566 4.053698 6.189945 6.942085 3.609499 10.844463 10.134303 0.000000 10.926646 2.338959 6.719514 7.872032 6.079713 9.348475 3.523930 4.366087 11.951956 11.525302 11.106178 3.237811 0.989429 2.990684 6.785516 7.931746 5.502202 9.292627 4.366527 3.844590 7.196965 8.041184 5.372535 9.638250 10.077736 3.325994 4.841895 7.673034 7.597256 5.783777 12.179077 12.498765 3.670598 0.000000 0.5938560 0.0942013 0.0884076 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 227 227 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61186 LenC2= 9593 LenP2D= 29373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.14D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1819.81114475049 -1820.08482029539 -0.273675544908 -1820.35398396276 -0.269163667365 -1815.64466426405 4.709319698707 -1820.00234756789 -4.357683303837 -1820.60191381065 -0.599566242762 -1820.66279238905 -0.060878578397 -1820.67873439812 -0.015942009074 -1820.68064734850 -0.001912950378 -1820.68073001039 -0.000082661888 -1820.68073524605 -0.000005235658 -1820.68074015049 -0.000004904445 -1820.68073972178 0.000000428713 -1820.68074076497 -0.000001043192 -1820.68074088727 -0.000000122298 -1820.68074093165 -0.000000044386 -1820.68074093308 -0.000000001431 -1820.68074093312 -0.000000000035 -1820.68074093319 -0.000000000066 -1820.68074093 19 1.815809055040e+03 -8.469631275468e+03 2.748838462618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.25327370e+00 1.38151335e-01 8.63566712e-01 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 15 15 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019581040 -0.021351332 0.072583912 0.056580188 -0.039680263 0.051753559 0.002716926 0.020302256 -0.022794006 -0.005533115 0.028052119 0.012551565 0.003781177 -0.024298270 0.015870520 -0.022281777 0.005006630 0.005124119 0.012806752 0.007971436 -0.014132399 -0.029403547 -0.068981566 -0.014875504 0.030224646 0.028962974 0.015586455 0.011176587 -0.040667329 -0.000180313 -0.019431131 0.034145128 -0.132689448 0.008981940 -0.051458293 0.001728509 -0.008123676 0.014957246 0.036627873 -0.098368231 0.050816272 -0.084346700 -0.001338787 -0.002267704 0.003083333 0.010280497 -0.018138254 0.013800153 -0.000772358 0.004066040 0.006540286 -0.009094073 -0.008500263 0.023434188 0.030503248 0.074963992 0.016889186 0.028074047 0.018913933 -0.008426001 -0.002229953 -0.002021933 0.006152791 0.000730791 0.000710793 -0.013011405 0.001998786 -0.000787244 -0.012634889 -0.000420379 0.002253705 -0.001107917 -0.003885764 -0.004965134 -0.000284102 0.003048542 -0.005051178 -0.000474680 -0.003296859 -0.008393018 0.015653218 0.000047190 -0.001357798 0.004330875 -0.001858925 -0.003808689 -0.000943900 -0.001954733 0.003851042 -0.000204406 -0.001926637 -0.002848785 0.003317735 -0.001638237 0.001317166 0.004834658 -0.010560731 0.009062542 -0.004652747 0.001586557 -0.000776223 0.000895481 0.132689448 0.028073274 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1820.74904452907 -1820.74906174289 -0.000017213816 -1820.74905928836 0.000002454531 -1820.74906220808 -0.000002919728 -1820.74906228381 -0.000000075723 -1820.74906230027 -0.000000016466 -1820.74906230228 -0.000000002009 -1820.74906230247 -0.000000000189 -1820.74906230248 -0.000000000009 -1820.74906230 9 1.813788102417e+03 -8.336496101150e+03 2.683481813219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.568506 -76.531480 -18.844740 -18.839215 -18.838911 -18.825042 -18.809213 -18.807757 -18.798051 -18.791959 -18.788992 -18.788962 -18.781802 -18.757342 -10.043720 -9.997147 -9.996992 -9.992544 -9.988020 -9.985953 -6.536865 -6.499917 -4.753330 -4.753168 -4.752619 -4.716419 -4.716309 -4.715606 -1.034939 -1.023951 -0.996237 -0.987733 -0.979690 -0.970098 -0.957771 -0.947358 -0.945301 -0.939200 -0.926145 -0.892556 -0.750615 -0.729723 -0.690387 -0.642666 -0.622375 -0.591973 -0.573472 -0.543310 -0.541547 -0.522527 -0.514686 -0.504997 -0.499637 -0.483862 -0.477004 -0.458622 -0.454139 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0.91247 0.86020 0.10551 0.12760 0.14505 0.51292 0.25237 0.50768 0.20983 0.50486 0.23425 0.50982 0.23917 0.50893 0.22248 0.49819 0.23367 0.49321 0.16959 0.45961 0.12913 0.47642 0.17282 0.46865 0.15377 0.46555 0.13004 0.46380 0.12327 0.44214 0.13470 0.46574 0.12787 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 P P O O O O O O O O O O O O C C C C C C H H H H H H H H H H H H H H 1.411750 1.384837 -0.498022 -0.421741 -0.453551 -0.615528 -0.502172 -0.300089 -0.664822 -0.680304 -0.569413 -0.664072 -0.706105 -0.581481 -0.145294 -0.096834 -0.149267 -0.278380 0.226228 -0.385239 0.234705 0.282488 0.260893 0.251014 0.268587 0.268135 0.337200 0.411254 0.350763 0.377583 0.404409 0.412925 0.423157 0.406388 0.00000 3.40274232e+00 2.12569606e-01 1.51589719e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.6489 0.5403 3.8530 9.4837 -130.8641 -127.0317 -157.3419 -7.9403 -29.5575 3.3594 7.5484 11.3809 -18.9293 -7.9403 -29.5575 3.3594 438.7753 -30.9314 161.8603 64.7097 34.1512 172.9151 34.6994 -48.5553 44.7788 3.3543 -11339.6178 -711.8317 -1823.9257 -617.3889 -1310.3467 -299.1476 94.6022 204.3405 197.5605 -1920.1251 -2528.8080 -426.3195 187.7515 -5.1653 -233.3204 0 -1820.7490623 8.396E-9 3.965E-5 5.6120761,8.4614276,-14.0735037,-5.9033977,-21.9752479,2.4976445 C01 [X(C6H14O12P2)] 3.4027423 0.2125696 1.5158972 @ 0.000024220 -0.000074055 0.000099542 0.000107580 0.000068152 0.000051640 -0.000027048 0.000060925 0.000025312 0.000024086 -0.000043863 -0.000058928 0.000057883 0.000006645 0.000010241 0.000070742 -0.000040411 0.000035522 -0.000039071 -0.000018853 0.000078535 0.000015997 0.000024825 0.000013843 -0.000055256 0.000026928 0.000077734 -0.000036889 -0.000004864 -0.000090552 -0.000043537 0.000042774 -0.000060691 -0.000006394 -0.000026393 0.000042932 -0.000027607 -0.000038163 -0.000056495 -0.000040012 0.000030956 -0.000033539 0.000012641 -0.000088159 -0.000004722 -0.000004228 0.000040657 0.000075255 -0.000002445 0.000023715 -0.000013339 0.000004499 0.000051518 -0.000068142 -0.000039526 -0.000009300 -0.000017315 -0.000032404 -0.000046405 -0.000058221 0.000006386 0.000019040 0.000000080 -0.000018599 -0.000026898 -0.000014636 -0.000025994 0.000005357 0.000013829 -0.000007632 -0.000009337 0.000010489 -0.000002571 0.000001198 -0.000002644 0.000005668 0.000019771 -0.000002459 0.000014445 0.000014783 0.000016954 0.000045426 -0.000027427 0.000002387 -0.000026077 0.000033070 -0.000010510 -0.000049298 -0.000014490 -0.000011002 0.000051526 -0.000013962 -0.000070383 0.000025999 0.000001293 0.000049684 0.000010841 -0.000005339 -0.000025312 0.000006650 0.000016314 -0.000005092 326.00452199999995 AuxInfo=1/0/N:18,20,16,19,15,17,4,8,3,5,9,10,11,12,13,14,6,7,1,2/E:(11,12)(14,15)/CRV:4.3,8.1,13.1,16.1,19.4,20.4/rA:34P4P4OOOOOO1OOO1OOO1CCCCC3CHHHHHHHHHHHHHH/rB:;;;;s1;s2;;s1;s1;s1;s2;s2;s2;s3;s4s15;s5s15;s6s16;s8s17;s7s19;s15;s16;s17;s18;s18;s20;s20;s3;s4;s5;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000189150 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C6H14O12P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.00452199999995 0 1 AuxInfo=1/0/N:18,20,16,19,15,17,4,8,3,5,9,10,11,12,13,14,6,7,1,2/E:(11,12)(14,15)/CRV:4.3,8.1,13.1,16.1,19.4,20.4/rA:34P4P4OOOOOO1OOO1OOO1CCCCC3CHHHHHHHHHHHHHH/rB:;;;;s1;s2;;s1;s1;s1;s2;s2;s2;s3;s4s15;s5s15;s6s16;s8s17;s7s19;s15;s16;s17;s18;s18;s20;s20;s3;s4;s5;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2512.inp" -scrdir="/scratch/" chk=000189150-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000189150 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 31 31 16 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000304 0.000080 0.087736 0.029448 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.022308e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2018.4772201462 244 560 244 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.00452199999995 AuxInfo=1/0/N:18,20,16,19,15,17,4,8,3,5,9,10,11,12,13,14,6,7,1,2/E:(11,12)(14,15)/CRV:4.3,8.1,13.1,16.1,19.4,20.4/rA:34P4P4OOOOOO1OOO1OOO1CCCCC3CHHHHHHHHHHHHHH/rB:;;;;s1;s2;;s1;s1;s1;s2;s2;s2;s3;s4s15;s5s15;s6s16;s8s17;s7s19;s15;s16;s17;s18;s18;s20;s20;s3;s4;s5;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.688262 0.000000 4.219923 5.684775 0.000000 4.567024 7.544497 2.750756 0.000000 6.659416 5.685747 3.714152 3.676857 0.000000 1.711824 8.253997 2.686525 3.049248 5.019143 0.000000 8.023482 1.742908 4.079030 6.219434 4.944381 6.643221 0.000000 7.639532 3.309366 4.007083 5.421628 2.649662 6.091588 2.843013 0.000000 1.727185 10.957053 5.300109 4.748606 7.414191 2.754937 9.315187 8.809179 0.000000 1.708324 10.184885 5.051228 5.362280 6.705351 2.591921 8.619790 7.777875 2.614185 0.000000 1.578347 9.707315 4.562014 5.511457 7.591028 2.740837 7.984231 8.121250 2.810905 2.862072 0.000000 9.850590 1.697559 6.076654 7.851910 5.276429 8.411293 2.709933 2.705068 11.165470 10.063617 10.031071 0.000000 9.956397 1.740917 5.758981 7.042572 5.300020 8.388299 2.619660 3.519349 11.012987 10.548327 10.137176 2.744621 0.000000 10.774189 1.574294 6.882817 8.899304 7.248932 9.445589 2.813939 4.828769 12.103259 11.338990 10.604472 2.760934 2.817969 0.000000 4.496636 5.880904 1.471039 2.463119 2.430196 2.822313 4.506951 3.413272 5.460858 4.897477 5.244215 5.906559 5.844494 7.267593 0.000000 4.073751 7.299045 2.460119 1.462597 2.917330 2.446452 5.967607 4.734673 4.578789 4.471591 5.167484 7.328195 7.042947 8.711563 1.554632 0.000000 6.040895 4.943474 2.457741 3.041999 1.453090 4.348312 3.898642 2.400510 6.908453 6.408851 6.751520 4.925690 4.619901 6.444924 1.557323 2.538048 0.000000 2.798399 8.425647 3.144249 2.484205 4.182873 1.507651 6.974810 5.839427 3.263106 3.024807 4.138338 8.400451 8.368118 9.771125 2.561240 1.532033 3.897939 0.000000 6.868906 3.460321 2.934715 4.392707 2.450857 5.263852 2.496258 1.270412 7.966425 7.247506 7.311906 3.466422 3.424736 4.963678 2.568079 3.918965 1.532828 5.117522 0.000000 7.122809 2.813360 2.959107 4.810177 3.844305 5.610381 1.458781 2.458313 8.258093 7.786235 7.275253 3.537656 2.866046 4.101039 3.317403 4.669486 2.624603 5.803224 1.515669 0.000000 4.431541 6.022368 2.138760 3.419365 2.646069 2.937345 4.688453 3.323512 5.592448 4.494305 5.184469 5.799390 6.242903 7.386383 1.108561 2.201134 2.181770 2.709295 2.834473 3.752915 0.000000 4.914705 7.575702 3.393426 2.063419 2.445572 3.392262 6.428094 4.745271 5.276170 5.032743 6.132691 7.425139 7.205673 9.066535 2.180616 1.104379 2.641488 2.145119 4.126285 5.130551 2.623226 0.000000 6.357336 5.212494 2.712362 2.631100 2.090717 4.651037 4.222323 3.191540 7.026732 6.930221 7.057304 5.456626 4.560109 6.671724 2.170733 2.697162 1.108134 4.192608 2.175168 2.805713 3.081344 2.822143 0.000000 3.080585 8.638029 3.736578 3.437158 4.218582 2.122888 7.253429 5.832210 3.706322 2.673231 4.463233 8.405448 8.707708 10.001523 2.916141 2.198471 4.202085 1.103904 5.328227 6.194350 2.642221 2.448529 4.719925 0.000000 2.974800 9.363438 4.000948 2.632600 4.910549 2.136118 7.921060 6.798047 2.803614 3.270534 4.427707 9.388812 9.181033 10.717091 3.506618 2.175967 4.706933 1.103540 6.032773 6.681007 3.781031 2.573515 4.813206 1.815999 0.000000 7.715360 3.019171 3.501335 4.828376 4.113823 6.155619 2.128318 3.093457 8.687087 8.489841 7.907344 3.979020 2.441109 4.244530 3.854833 4.979898 2.934034 6.255713 2.138265 1.110070 4.499524 5.378075 2.699092 6.766571 7.016704 0.000000 6.238025 3.698285 2.160712 4.366081 4.187140 4.814226 2.064117 3.209456 7.400193 7.042943 6.274322 4.464979 3.884808 4.792675 2.959602 4.277408 2.801286 5.236180 2.137817 1.105264 3.449926 4.950809 2.960154 5.713745 6.102279 1.799794 0.000000 3.281057 6.512849 1.000467 2.988813 4.418714 1.896205 4.848420 4.819358 4.469574 4.223777 3.563741 6.872038 6.706191 7.634579 1.999612 2.610691 3.314989 2.768249 3.844361 3.866115 2.378443 3.656707 3.608553 3.368192 3.603210 4.455165 2.970697 0.000000 4.371866 7.161383 2.180719 0.996937 4.108830 2.883598 5.729671 5.392653 4.720881 5.408904 5.054915 7.642525 6.745127 8.417960 2.459414 1.988827 3.141753 2.835770 4.246819 4.363828 3.467539 2.851556 2.713292 3.838223 3.116716 4.392472 3.755263 2.403880 0.000000 7.229496 5.250184 4.211907 4.612831 0.998945 5.637357 4.705720 2.046766 8.126141 7.155601 8.085103 4.586125 5.028965 6.807263 3.002779 3.758422 1.992333 4.898411 2.346216 3.851781 2.932852 3.334129 2.795280 4.781512 5.712235 4.240506 4.355786 4.925392 4.959491 0.000000 2.324568 11.249880 5.589766 4.989811 7.975765 3.290243 9.581867 9.311943 0.991555 3.512271 2.945193 11.595716 11.257122 12.338018 5.945410 5.083079 7.348012 3.940157 8.378421 8.518045 6.205376 5.850383 7.348331 4.541924 3.437696 8.870438 7.606451 4.765829 4.840619 8.726909 0.000000 2.326401 11.114749 6.015775 6.266806 7.646791 3.521666 9.545504 8.718683 2.867293 0.989591 3.224498 10.970329 11.519618 12.238637 5.885875 5.418712 7.392334 3.936191 8.220455 8.750072 5.455900 5.933248 7.913032 3.548470 4.027647 9.465506 7.989957 5.159539 6.321530 8.079727 3.717722 0.000000 9.084827 2.267006 5.399440 7.074776 4.334911 7.619038 2.679287 1.754539 10.368374 9.223153 9.379403 1.015095 3.011001 3.591657 5.061858 6.454953 4.085803 7.514259 2.702122 3.148595 4.903792 6.499730 4.727451 7.474375 8.502869 3.706566 4.053697 6.189944 6.942084 3.609499 10.844463 10.134303 0.000000 10.926645 2.338959 6.719515 7.872031 6.079712 9.348475 3.523929 4.366087 11.951956 11.525301 11.106178 3.237811 0.989429 2.990685 6.785515 7.931745 5.502202 9.292627 4.366527 3.844590 7.196965 8.041184 5.372535 9.638249 10.077736 3.325994 4.841895 7.673034 7.597255 5.783776 12.179077 12.498765 3.670598 0.000000 C6H14O12P2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.00452199999995 AuxInfo=1/0/N:18,20,16,19,15,17,4,8,3,5,9,10,11,12,13,14,6,7,1,2/E:(11,12)(14,15)/CRV:4.3,8.1,13.1,16.1,19.4,20.4/rA:34P4P4OOOOOO1OOO1OOO1CCCCC3CHHHHHHHHHHHHHH/rB:;;;;s1;s2;;s1;s1;s1;s2;s2;s2;s3;s4s15;s5s15;s6s16;s8s17;s7s19;s15;s16;s17;s18;s18;s20;s20;s3;s4;s5;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5938561 0.0942013 0.0884076 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61186 LenC2= 9593 LenP2D= 29373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.14D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1819.84493427216 -1819.95519737845 -0.110263106291 -1817.69195064578 2.263246732670 -1820.27377444852 -2.581823802740 -1820.53364442757 -0.259869979054 -1820.36336601518 0.170278412387 -1820.71734556725 -0.353979552067 -1820.74738210615 -0.030036538902 -1820.74803685657 -0.000654750417 -1820.74821718223 -0.000180325659 -1820.74837814612 -0.000160963889 -1820.74863424783 -0.000256101712 -1820.74897948096 -0.000345233129 -1820.74904336347 -0.000063882508 -1820.74909220995 -0.000048846486 -1820.74908828551 0.000003924439 -1820.74909296897 -0.000004683461 -1820.74909296855 0.000000000423 -1820.74909302684 -0.000000058287 -1820.74909303334 -0.000000006504 -1820.74909303412 -0.000000000780 -1820.74909303414 -0.000000000022 -1820.74909303414 0.000000000009 -1820.74909303 23 1.813788049065e+03 -8.336496206140e+03 2.683481843895e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. MDV= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084221. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 2.17D+02 4.39D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 9.64D+01 2.48D+00. 102 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 2.22D-01 9.34D-02. 102 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.33D-04 9.95D-04. 88 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 2.21D-08 1.16D-05. 12 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 2.27D-12 2.09D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 6.41D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 511 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.133 8.323 141.740 -4.962 7.062 127.311 277.378 28.960 281.512 -20.601 26.640 245.940 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2453.800S 2017-10-24T18:42:44.000+02:00 -76.56851 -76.53148 -18.84474 -18.83922 -18.83891 -18.82504 -18.80922 -18.80776 -18.79805 -18.79195 -18.78900 -18.78895 -18.78181 -18.75735 -10.04372 -9.99714 -9.99699 -9.99255 -9.98802 -9.98595 -6.53686 -6.49992 -4.75333 -4.75317 -4.75262 -4.71642 -4.71631 -4.71561 -1.03494 -1.02395 -0.99624 -0.98773 -0.97969 -0.97010 -0.95777 -0.94736 -0.94530 -0.93920 -0.92614 -0.89256 -0.75061 -0.72972 -0.69039 -0.64267 -0.62238 -0.59198 -0.57347 -0.54331 -0.54154 -0.52253 -0.51469 -0.50500 -0.49964 -0.48386 -0.47700 -0.45862 -0.45414 -0.44012 -0.43582 -0.43150 -0.41630 -0.40209 -0.39975 -0.39219 -0.38997 -0.37185 -0.36549 -0.36392 -0.35538 -0.34764 -0.33692 -0.33121 -0.32574 -0.31890 -0.31373 -0.30606 -0.30143 -0.29691 -0.29482 -0.28942 -0.28314 -0.27866 -0.26948 -0.26499 -0.25496 -0.25120 -0.24775 -0.24545 -0.12113 -0.10323 -0.07097 -0.03172 -0.02293 -0.00846 0.01043 0.01987 0.02572 0.02980 0.03972 0.04708 0.06000 0.06902 0.07390 0.07426 0.08028 0.09365 0.09928 0.10117 0.10833 0.11527 0.13293 0.13604 0.14636 0.15720 0.16014 0.16340 0.17955 0.18911 0.19801 0.21069 0.22108 0.25056 0.27395 0.27742 0.28091 0.30069 0.32198 0.32931 0.33664 0.34020 0.36445 0.36837 0.36877 0.38005 0.38597 0.39422 0.39937 0.40510 0.41736 0.42422 0.43216 0.43924 0.45181 0.46821 0.48555 0.49744 0.51244 0.54111 0.55431 0.56910 0.58408 0.58722 0.59937 0.60730 0.61980 0.63023 0.63150 0.63550 0.64196 0.65852 0.67435 0.69228 0.70805 0.71168 0.72579 0.73548 0.73978 0.75926 0.76530 0.77956 0.78043 0.78878 0.80636 0.80756 0.81320 0.81553 0.82941 0.83938 0.86760 0.87749 0.89300 0.90392 0.91451 0.92511 0.93543 0.95397 0.95891 0.98806 0.99496 1.00323 1.00872 1.02284 1.04668 1.06918 1.07677 1.10707 1.11010 1.12619 1.15364 1.18028 1.19399 1.27437 1.29197 1.30368 1.35608 1.36713 1.43919 1.49501 1.51403 1.56089 1.59291 1.65688 1.69619 1.72439 1.76751 1.77375 4.53969 4.56347 4.56650 4.59910 4.65946 4.69882 6.10323 6.11205 22.35171 22.46491 22.52810 22.55885 22.59505 22.60479 41.33404 41.37167 41.37783 41.42471 41.43419 41.46301 41.47154 41.47601 41.49466 41.50964 41.51000 41.55103 166.44506 166.45114 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 P P O O O O O O O O O O O O C C C C C C H H H H H H H H H H H H H H 1.411596 1.384653 -0.497980 -0.421707 -0.453637 -0.615510 -0.502118 -0.300106 -0.664771 -0.680256 -0.569394 -0.664065 -0.706041 -0.581446 -0.145479 -0.096879 -0.148980 -0.278395 0.226290 -0.385292 0.234735 0.282509 0.260792 0.251041 0.268621 0.268132 0.337213 0.411260 0.350760 0.377581 0.404403 0.412923 0.423165 0.406381 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 P P O O O O O O O O O O O O C C C C C C 1.411596 1.384653 -0.086721 -0.070946 -0.076056 -0.615510 -0.502118 -0.300106 -0.260368 -0.267333 -0.569394 -0.240900 -0.299661 -0.581446 0.089256 0.185630 0.111813 0.241267 0.226290 0.220053 0.00000 3.33860627e+00 1.62695116e+00 -3.57728973e-01 1.99132774e+02 8.32325187e+00 1.41740267e+02 -4.96244390e+00 7.06207393e+00 1.27310570e+02 -0.0008 -0.0007 0.0015 2.6382 4.0924 6.7332 17.9715 21.4890 27.3139 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9307 21.4541 27.3062 35.7546 51.2636 56.8957 84.0584 85.3575 109.0331 126.8539 140.7632 159.0674 166.1772 170.4696 190.6862 195.8094 212.9248 245.6973 259.3769 267.4423 295.1389 297.1642 303.6246 305.6832 334.8720 337.7020 353.9962 358.0320 365.7629 379.5431 381.8346 407.7138 412.9788 440.1356 488.1357 502.0618 534.7752 568.3002 593.9967 629.6585 652.1598 663.6318 696.3417 703.3292 732.4298 737.2835 781.9226 798.0736 832.5531 881.4788 883.1919 901.8465 960.2061 967.4279 985.5919 990.8452 1008.6713 1015.0131 1025.9384 1039.0123 1061.2086 1070.5975 1084.0853 1094.9501 1124.4065 1188.7733 1196.4120 1222.2936 1225.1822 1247.5606 1253.2326 1274.8841 1302.6166 1326.3256 1337.3243 1356.1266 1369.2027 1378.5138 1395.0978 1410.0964 1458.3525 1590.4407 2975.8214 3001.2926 3014.8425 3023.4544 3050.5704 3059.2867 3103.9389 3172.5152 3412.0344 3439.1336 3473.5994 3591.0521 3613.6243 3616.1574 7.5988 7.8005 7.7221 6.7291 6.1883 7.2274 9.8258 8.4368 9.0276 6.5478 4.1464 2.7471 2.3866 5.2349 3.5732 2.2384 4.2800 3.2912 4.0210 3.6071 2.8304 4.0057 7.1001 4.0215 5.8521 5.9241 5.0354 8.0842 4.5015 3.3950 1.8350 4.0568 5.7133 1.7028 1.2414 2.5641 3.5674 2.9219 8.0768 6.9688 1.2396 5.1726 7.3779 5.1074 1.2893 7.4280 9.3223 4.2272 5.4168 4.4618 2.9938 3.3555 5.9385 2.5973 1.8339 1.8983 1.3387 1.2187 3.1543 4.9901 3.1292 4.3385 2.2793 5.8896 2.3364 1.0982 1.1658 1.2888 1.1810 1.3172 1.3027 1.2833 1.2936 1.3736 1.4161 1.2830 1.3667 1.2158 1.4323 1.0798 1.0848 7.3950 1.0607 1.0828 1.0853 1.0570 1.0986 1.0852 1.1101 1.0663 1.0649 1.0645 1.0643 1.0664 1.0667 1.0665 0.0014 0.0021 0.0034 0.0051 0.0096 0.0138 0.0409 0.0362 0.0632 0.0621 0.0484 0.0410 0.0388 0.0896 0.0766 0.0506 0.1143 0.1171 0.1594 0.1520 0.1453 0.2084 0.3856 0.2214 0.3867 0.3980 0.3718 0.6106 0.3548 0.2881 0.1576 0.3973 0.5741 0.1944 0.1743 0.3808 0.6011 0.5560 1.6790 1.6279 0.3106 1.3422 2.1078 1.4886 0.4075 2.3790 3.3582 1.5863 2.2122 2.0426 1.3759 1.6079 3.2259 1.4322 1.0496 1.0981 0.8025 0.7398 1.9561 3.1739 2.0763 2.9298 1.5783 4.1603 1.7404 0.9144 0.9832 1.1345 1.0445 1.2079 1.2055 1.2289 1.2933 1.4237 1.4922 1.3902 1.5096 1.3612 1.6425 1.2650 1.3593 11.0211 5.5345 5.7464 5.8118 5.6928 6.0233 5.9841 6.3013 6.3231 7.3041 7.4183 7.5663 8.1020 8.2069 8.2169 0.6766 0.4148 1.6820 3.0591 0.6930 5.0832 1.0244 4.6230 6.1051 12.1872 8.3699 50.7175 47.7962 13.7579 30.2057 67.8458 4.6322 24.6365 2.6180 12.3192 37.0650 4.8963 7.3443 33.5553 152.7051 17.4064 58.4427 19.9150 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