Gaussian 09 GINC-KIMIK2098 CBGUSER 000031422 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.1449999999998 0 1 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,9,10,19,20,21,22,1,5,2,6,3,7,4,8/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,17,19,21)(16,18,20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,20.1,22.1/rA:30OOOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s9;s9;s10;s9;s10;s11;s12s15;s13;s14s17;s1s5s11;s2s6s12;s3s7s13;s4s8s14;s15;s16;s17;s18;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26361.inp" -scrdir="/scratch/" chk=000031422.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000031422 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 27 20 28 21 29 22 30 19 20 21 22 10 11 13 12 14 15 19 16 20 17 21 18 22 16 23 24 18 25 26 1.3589 0.981 1.359 0.981 1.359 0.981 1.359 0.9809 1.2316 1.2318 1.2319 1.2317 1.4152 1.4043 1.4045 1.4044 1.4044 1.3952 1.4608 1.3951 1.4604 1.3952 1.4602 1.3951 1.4606 1.3916 1.0875 1.0875 1.3916 1.0876 1.0875 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 19 20 21 22 10 10 11 9 9 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 16 12 12 15 13 13 18 14 14 17 1 1 5 2 2 6 3 3 7 4 4 8 1 2 3 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 27 28 29 30 11 13 13 12 14 14 15 19 19 16 20 20 17 21 21 18 22 22 16 23 23 15 24 24 18 25 25 17 26 26 5 11 11 6 12 12 7 13 13 8 14 14 111.8692 111.8665 111.8606 111.861 119.2833 119.2621 121.4545 119.2733 119.2849 121.4418 120.6697 124.9286 114.4017 120.6788 124.9282 114.393 120.6772 124.9178 114.405 120.6844 124.927 114.3885 120.051 120.9635 118.9855 120.0439 120.9706 118.9855 120.0607 120.9604 118.9789 120.0306 120.9726 118.9968 122.5938 112.2255 125.1807 122.561 112.2419 125.1971 122.5528 112.2478 125.1994 122.5819 112.2347 125.1834 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 27 27 28 28 29 29 30 30 11 11 13 13 10 10 13 13 10 10 11 11 9 9 14 14 9 9 12 12 9 9 19 19 9 9 15 15 10 10 20 20 10 10 16 16 9 9 21 21 9 9 17 17 10 10 22 22 10 10 18 18 11 11 23 23 13 13 25 25 1 1 2 2 3 3 4 4 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 19 19 20 20 21 21 22 22 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 16 16 16 16 18 18 18 18 5 11 6 12 7 13 8 14 12 14 12 14 15 19 15 19 17 21 17 21 16 20 16 20 18 22 18 22 16 23 16 23 1 5 1 5 15 24 15 24 2 6 2 6 18 25 18 25 3 7 3 7 17 26 17 26 4 8 4 8 12 24 12 24 14 26 14 26 -0.1385 179.9075 -0.1464 179.9127 -0.1408 179.9119 -0.1425 179.9052 -0.0278 180.0 179.9813 0.0091 0.0044 -179.9775 179.9951 0.0132 0.0097 -179.9482 -179.981 0.0611 0.0282 -179.9153 179.9998 0.0563 -0.0235 -179.9795 -179.9951 0.049 0.0192 -179.985 -179.9971 -0.0013 -90.0704 89.977 89.9467 -90.0059 -0.0048 -179.991 179.9443 -0.0418 -90.1123 89.9487 89.941 -89.998 -0.0144 -179.9849 179.9477 -0.0228 -90.0997 89.9547 89.9401 -90.0055 0.0191 -179.9721 179.9794 -0.0117 -90.0976 89.9516 89.944 -90.0068 -0.019 179.9674 179.9851 -0.0285 0.0 179.9913 179.9711 -0.0376 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-06 155 180 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 30 30 30 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= 11026 NPrTT= 58456 LenC2= 9735 LenP2D= 32247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.94D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00471 0.01289 0.01290 0.01343 0.01614 0.01621 0.01781 0.01903 0.01933 0.01955 0.02002 0.02024 0.02070 0.02070 0.02098 0.02165 0.02168 0.02170 0.02182 0.02213 0.02234 0.02234 0.02235 0.05470 0.05826 0.06474 0.07690 0.15047 0.15849 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.20704 0.22440 0.22632 0.23830 0.24432 0.24446 0.24575 0.24679 0.24884 0.24943 0.24944 0.24944 0.24999 0.25000 0.25338 0.27388 0.30079 0.35095 0.35104 0.35106 0.35119 0.36089 0.36902 0.37011 0.37153 0.38029 0.40830 0.42012 0.43466 0.43664 0.45304 0.45640 0.45809 0.46679 0.47574 0.49876 0.50982 0.51193 0.51202 0.51259 0.51451 0.53156 0.53240 0.53544 0.59443 0.77557 0.90317 0.90350 0.90410 RFO step: Lambda=-1.15637477D-07. 1 2 0.00030491 0.00000007 0.00000031 0.00000031 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 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 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 2.64229 1.88035 2.64230 1.88035 2.64230 1.88035 2.64229 1.88035 2.37029 2.37028 2.37028 2.37028 2.74448 2.73787 2.73786 2.73787 2.73787 2.64682 2.82645 2.64682 2.82646 2.64683 2.82647 2.64682 2.82646 2.67774 2.06444 2.06444 2.67774 2.06444 2.06444 1.89529 1.89529 1.89530 1.89529 2.06591 2.06592 2.15136 2.06591 2.06591 2.15137 2.09646 2.13117 2.04395 2.09646 2.13117 2.04395 2.09645 2.13116 2.04396 2.09646 2.13117 2.04395 2.10626 2.07818 2.09871 2.10626 2.07818 2.09871 2.10626 2.07818 2.09871 2.10627 2.07817 2.09871 2.12319 1.95684 2.19928 2.12321 1.95687 2.19930 2.12322 1.95689 2.19931 2.12321 1.95686 2.19929 -0.04739 -3.09998 -0.04706 -3.10034 -0.04687 -3.10052 -0.04718 -3.10021 -0.26631 2.87529 2.87528 -0.26631 0.17634 -2.79740 -2.96525 0.34420 0.17635 -2.79737 -2.96525 0.34422 0.17632 -2.79740 -2.96527 0.34419 0.17632 -2.79740 -2.96527 0.34419 0.01071 -3.13998 2.99264 -0.15805 -2.74346 0.49181 0.56120 -2.48671 0.01073 -3.13997 2.99265 -0.15805 -2.74306 0.49148 0.56162 -2.48703 0.01070 -3.13999 2.99261 -0.15807 -2.74282 0.49133 0.56186 -2.48717 0.01073 -3.13997 2.99264 -0.15805 -2.74320 0.49161 0.56148 -2.48690 -0.10716 3.04364 3.04364 -0.08875 -0.10716 3.04364 3.04364 -0.08875 0.00003 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00003 -0.00002 -0.00004 -0.00004 -0.00004 -0.00004 -0.00008 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00004 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00004 -0.00005 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00003 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00013 -0.00013 -0.00013 -0.00013 -0.00002 -0.00003 0.00005 -0.00002 -0.00002 0.00005 0.00005 -0.00010 0.00005 0.00005 -0.00010 0.00004 0.00005 -0.00009 0.00004 0.00005 -0.00010 0.00004 -0.00003 0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00003 0.00001 0.00003 0.00006 -0.00003 0.00001 0.00005 -0.00006 0.00000 0.00004 -0.00008 0.00000 0.00006 -0.00005 0.00001 0.00016 -0.00040 -0.00017 -0.00004 -0.00033 0.00011 -0.00004 -0.00018 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00002 0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00011 -0.00003 0.00009 0.00000 -0.00059 0.00001 -0.00058 0.00001 0.00011 -0.00001 0.00009 -0.00039 -0.00026 -0.00039 -0.00026 0.00001 0.00011 0.00000 0.00010 -0.00058 -0.00012 -0.00059 -0.00013 0.00000 0.00010 -0.00001 0.00009 -0.00023 -0.00038 -0.00023 -0.00038 -0.00001 -0.00011 -0.00012 -0.00023 -0.00002 -0.00012 -0.00012 -0.00022 0.00008 -0.00004 0.00008 -0.00004 0.00008 -0.00004 0.00008 -0.00004 -0.00007 -0.00007 -0.00007 -0.00007 -0.00015 0.00010 0.00010 0.00010 0.00010 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00005 0.00003 0.00003 -0.00005 -0.00005 0.00006 0.00003 -0.00005 0.00005 0.00004 -0.00005 0.00005 0.00003 -0.00005 0.00005 0.00003 0.00002 0.00004 -0.00007 0.00002 0.00005 -0.00007 0.00002 0.00005 -0.00007 0.00002 0.00004 -0.00007 0.00004 -0.00010 0.00007 0.00004 -0.00009 0.00006 0.00004 -0.00010 0.00006 0.00003 -0.00010 0.00007 0.00015 0.00008 0.00019 0.00003 0.00011 0.00011 0.00013 0.00010 -0.00004 -0.00004 -0.00003 -0.00004 0.00001 -0.00022 0.00001 -0.00022 0.00001 -0.00023 0.00001 -0.00022 0.00003 -0.00020 0.00003 -0.00020 0.00003 -0.00021 0.00002 -0.00021 0.00002 -0.00009 0.00025 0.00013 0.00037 0.00030 0.00015 0.00008 0.00000 -0.00010 0.00023 0.00012 0.00043 0.00027 0.00021 0.00005 0.00002 -0.00009 0.00025 0.00014 0.00032 0.00033 0.00010 0.00010 0.00001 -0.00010 0.00023 0.00013 0.00035 0.00032 0.00013 0.00010 -0.00003 0.00008 0.00009 0.00020 -0.00003 0.00008 0.00009 0.00020 0.00007 -0.00004 0.00006 -0.00004 0.00006 -0.00004 0.00006 -0.00004 -0.00007 -0.00006 -0.00006 -0.00007 -0.00015 0.00007 0.00008 0.00007 0.00007 -0.00004 -0.00006 -0.00004 -0.00006 -0.00004 -0.00007 -0.00004 -0.00006 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00013 -0.00013 -0.00013 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00008 0.00000 -0.00005 0.00008 0.00000 -0.00004 0.00007 0.00000 -0.00005 0.00008 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00004 0.00010 -0.00013 0.00008 0.00009 -0.00015 0.00007 0.00008 -0.00018 0.00006 0.00009 -0.00015 0.00007 0.00031 -0.00032 0.00001 -0.00001 -0.00022 0.00022 0.00009 -0.00009 -0.00005 -0.00005 -0.00005 -0.00005 0.00003 -0.00019 0.00002 -0.00020 0.00002 -0.00022 0.00002 -0.00022 0.00004 -0.00019 0.00004 -0.00019 0.00004 -0.00019 0.00004 -0.00019 0.00002 0.00002 0.00022 0.00022 0.00037 -0.00029 0.00016 -0.00050 0.00001 0.00000 0.00022 0.00021 0.00004 0.00001 -0.00018 -0.00021 0.00003 0.00002 0.00025 0.00024 -0.00026 0.00020 -0.00048 -0.00002 0.00001 0.00000 0.00022 0.00022 0.00012 -0.00006 -0.00010 -0.00028 -0.00004 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 -0.00002 2.64235 1.88031 2.64236 1.88031 2.64236 1.88031 2.64235 1.88031 2.37022 2.37021 2.37022 2.37022 2.74432 2.73794 2.73794 2.73794 2.73794 2.64678 2.82640 2.64678 2.82640 2.64678 2.82640 2.64678 2.82640 2.67776 2.06446 2.06446 2.67776 2.06446 2.06446 1.89517 1.89516 1.89517 1.89517 2.06591 2.06591 2.15136 2.06591 2.06591 2.15136 2.09646 2.13113 2.04403 2.09646 2.13113 2.04403 2.09646 2.13113 2.04403 2.09646 2.13113 2.04403 2.10626 2.07823 2.09867 2.10626 2.07823 2.09867 2.10626 2.07823 2.09867 2.10626 2.07823 2.09867 2.12329 1.95672 2.19937 2.12329 1.95672 2.19937 2.12329 1.95671 2.19937 2.12329 1.95672 2.19937 -0.04708 -3.10030 -0.04704 -3.10035 -0.04709 -3.10030 -0.04710 -3.10030 -0.26636 2.87523 2.87523 -0.26636 0.17637 -2.79759 -2.96523 0.34400 0.17636 -2.79759 -2.96523 0.34400 0.17636 -2.79760 -2.96523 0.34400 0.17636 -2.79759 -2.96523 0.34400 0.01073 -3.13997 2.99286 -0.15784 -2.74309 0.49151 0.56136 -2.48721 0.01074 -3.13996 2.99287 -0.15783 -2.74302 0.49149 0.56143 -2.48724 0.01073 -3.13997 2.99286 -0.15784 -2.74308 0.49154 0.56138 -2.48719 0.01073 -3.13996 2.99287 -0.15783 -2.74308 0.49155 0.56138 -2.48718 -0.10720 3.04361 3.04360 -0.08878 -0.10720 3.04361 3.04361 -0.08877 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000020 0.001579 0.000305 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.312041e-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 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 27 20 28 21 29 22 30 19 20 21 22 10 11 13 12 14 15 19 16 20 17 21 18 22 16 23 24 18 25 26 1.3982 0.995 1.3982 0.995 1.3982 0.995 1.3982 0.995 1.2543 1.2543 1.2543 1.2543 1.4523 1.4488 1.4488 1.4488 1.4488 1.4006 1.4957 1.4006 1.4957 1.4006 1.4957 1.4006 1.4957 1.417 1.0925 1.0925 1.417 1.0925 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 20 21 22 10 10 11 9 9 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 16 12 12 15 13 13 18 14 14 17 1 1 5 2 2 6 3 3 7 4 4 8 1 2 3 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 27 28 29 30 11 13 13 12 14 14 15 19 19 16 20 20 17 21 21 18 22 22 16 23 23 15 24 24 18 25 25 17 26 26 5 11 11 6 12 12 7 13 13 8 14 14 108.5922 108.5924 108.5926 108.5923 118.3679 118.3684 123.2637 118.368 118.3677 123.2643 120.1183 122.1071 117.1098 120.1182 122.1073 117.1096 120.118 122.1067 117.1103 120.1182 122.1073 117.1096 120.68 119.0708 120.2471 120.68 119.0707 120.2472 120.6799 119.0707 120.2473 120.6802 119.0706 120.2471 121.65 112.1189 126.0097 121.6509 112.1204 126.0107 121.6513 112.1215 126.011 121.6508 112.1199 126.0101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 28 28 29 29 30 30 11 11 13 13 10 10 13 13 10 10 11 11 9 9 14 14 9 9 12 12 9 9 19 19 9 9 15 15 10 10 20 20 10 10 16 16 9 9 21 21 9 9 17 17 10 10 22 22 10 10 18 18 11 11 23 23 13 13 25 1 1 2 2 3 3 4 4 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 19 19 20 20 21 21 22 22 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 16 16 16 16 18 18 18 5 11 6 12 7 13 8 14 12 14 12 14 15 19 15 19 17 21 17 21 16 20 16 20 18 22 18 22 16 23 16 23 1 5 1 5 15 24 15 24 2 6 2 6 18 25 18 25 3 7 3 7 17 26 17 26 4 8 4 8 12 24 12 24 14 26 14 -2.7152 -177.6158 -2.6962 -177.6366 -2.6855 -177.6466 -2.7034 -177.629 -15.2582 164.7419 164.7415 -15.2584 10.1036 -160.2791 -169.8961 19.7212 10.104 -160.2775 -169.8963 19.7222 10.1026 -160.2793 -169.8976 19.7205 10.1024 -160.2793 -169.8975 19.7208 0.6135 -179.9079 171.4656 -9.0557 -157.1887 28.1785 32.1546 -142.4782 0.6145 -179.9068 171.466 -9.0553 -157.1656 28.1597 32.1783 -142.4964 0.613 -179.908 171.464 -9.0569 -157.1521 28.1514 32.1923 -142.5042 0.6146 -179.9069 171.4659 -9.0555 -157.1737 28.167 32.1704 -142.4889 -6.1399 174.3876 174.3876 -5.0849 -6.1397 174.3879 174.3875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.1449999999998 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,9,10,19,20,21,22,1,5,2,6,3,7,4,8/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,17,19,21)(16,18,20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,20.1,22.1/rA:30OOOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s9;s9;s10;s9;s10;s11;s12s15;s13;s14s17;s1s5s11;s2s6s12;s3s7s13;s4s8s14;s15;s16;s17;s18;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.174977 0.000000 3.794054 7.297504 0.000000 7.296034 3.793714 7.174883 0.000000 2.272994 6.919381 2.876821 7.817168 0.000000 6.917379 2.272922 7.816877 2.876433 7.387772 0.000000 2.876686 7.817151 2.272956 6.917680 3.512761 7.666479 0.000000 7.816783 2.876632 6.918677 2.273042 7.667905 3.512884 7.387511 0.000000 3.260889 4.488705 3.261055 4.488399 3.344450 4.608787 3.344223 4.609128 0.000000 4.488148 3.261264 4.488283 3.261214 4.609203 3.344343 4.608757 3.344310 1.415200 0.000000 2.341394 4.922067 3.527669 5.584520 2.392490 5.053981 3.573761 5.708995 1.404306 2.432905 0.000000 4.921452 2.341377 5.584564 3.527756 5.054479 2.392487 5.708689 3.573626 2.432855 1.404393 2.788800 0.000000 3.527795 5.584867 2.341331 4.921535 3.573988 5.708603 2.392409 5.054179 1.404470 2.432783 2.450100 3.712045 0.000000 5.584312 3.527892 4.921782 2.341423 5.709284 3.573686 5.053906 2.392421 2.433042 1.404442 3.712205 2.450000 2.788700 0.000000 3.114883 4.365049 4.850715 5.734222 3.189534 4.478959 4.916181 5.835790 2.432629 2.808430 1.395249 2.413930 3.723896 4.212803 0.000000 4.364944 3.114627 5.734358 4.850670 4.479484 3.189276 5.835880 4.915904 2.808444 2.432728 2.414103 1.395149 4.212840 3.723817 1.391600 0.000000 4.850804 5.734358 3.114788 4.364759 4.916369 5.835523 3.189476 4.478955 2.432831 2.808280 3.723892 4.212604 1.395213 2.413757 4.865400 5.060418 0.000000 5.734383 4.850846 4.365244 3.114620 5.836450 4.915908 4.479203 3.189190 2.808853 2.432827 4.213088 3.723840 2.414190 1.395136 5.060679 4.865500 1.391600 0.000000 1.358867 6.334724 3.102102 6.921397 1.231624 6.480784 3.065303 7.062474 2.540685 3.810068 1.460795 4.244936 2.973574 4.972671 2.400981 3.700246 4.368698 5.197521 0.000000 6.333350 1.358982 6.921360 3.101816 6.481183 1.231834 7.061520 3.065272 3.809659 2.540402 4.244537 1.460398 4.972126 2.973145 3.699672 2.400444 5.196630 4.368194 5.695800 0.000000 3.102117 6.921436 1.359033 6.333329 3.065461 7.061291 1.231924 6.480620 2.540173 3.809357 2.973086 4.971955 1.460199 4.244240 4.368243 5.196771 2.400489 3.699767 2.737701 6.318863 0.000000 6.921003 3.101990 6.334156 1.358963 7.062508 3.065265 6.480573 1.231731 3.809974 2.540601 4.972448 2.973253 4.244630 1.460586 5.196966 4.368315 3.699700 2.400532 6.319768 2.737501 5.695300 0.000000 3.162784 5.141516 5.406965 6.758083 3.199126 5.254985 5.450303 6.861633 3.422880 3.895833 2.165817 3.392712 4.612290 5.300247 1.087521 2.141494 5.840552 6.125140 2.589007 4.541937 5.022887 6.257696 0.000000 5.141415 3.162253 6.758267 5.406916 5.255542 3.199051 6.861719 5.449924 3.895845 3.423009 3.392866 2.165801 5.300284 4.612193 2.141494 1.087520 6.124857 5.840597 4.542474 2.588631 6.257523 5.022859 2.445600 0.000000 5.407110 6.758356 3.162513 5.141280 5.450400 6.861426 3.199185 5.255095 3.423131 3.895771 4.612308 5.300136 2.165825 3.392621 5.840597 6.124952 1.087608 2.141494 5.023242 6.257457 2.588693 4.542025 6.768100 7.196296 0.000000 6.758234 5.406995 5.141776 3.162433 6.862289 5.449945 5.255268 3.198855 3.896217 3.423069 5.300494 4.612175 3.392957 2.165777 6.125076 5.840561 2.141584 1.087481 6.258227 5.022727 4.542072 2.588645 7.196439 6.768000 2.445700 0.000000 0.981041 8.095357 3.983096 8.237566 2.391132 7.893394 3.066076 8.722423 4.126654 5.413222 3.209959 5.872680 4.211111 6.474443 3.957135 5.265613 5.514773 6.517907 1.949896 7.293126 3.478649 7.842185 3.840516 5.996356 5.938947 7.515578 0.000000 8.094898 0.980959 8.238974 3.982383 7.895264 2.390725 8.722427 3.066097 5.413545 4.126808 5.873037 3.209744 6.474772 4.211024 5.265478 3.956673 6.517687 5.514606 7.294222 1.949905 7.842378 3.478262 5.996223 3.839798 7.515512 5.938658 9.026095 0.000000 3.982684 8.238974 0.980959 8.094805 3.066054 8.722135 2.390591 7.894563 4.126526 5.413107 4.210744 6.474464 3.209616 5.872732 5.514489 6.517687 3.956800 5.265637 3.478195 7.842297 1.949885 7.293650 5.938647 7.515430 3.840009 5.996461 3.929843 9.188697 0.000000 8.237438 3.982333 8.095009 0.980935 8.722583 3.065767 7.893576 2.390914 5.413265 4.126729 6.474438 4.210837 5.872571 3.209774 6.517513 5.514384 5.265243 3.956673 7.842387 3.478070 7.292918 1.949809 7.515192 5.938510 5.996055 3.839979 9.187235 3.929116 9.025765 0.000000 0.5403020 0.2195052 0.1746872 -18.77998 -18.77996 -18.77996 -10.05277 -10.05276 -10.05273 -10.05271 -9.95477 -9.95446 -9.94659 -9.94658 -9.94657 -9.94654 -9.93559 -9.93558 -9.93521 -9.93520 -1.05304 -1.05299 -1.04653 -1.04649 -0.96321 -0.96318 -0.95982 -0.95973 -0.85394 -0.80026 -0.77778 -0.73123 -0.72058 -0.67401 -0.66034 -0.61882 -0.59908 -0.59821 -0.59086 -0.55461 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0.90810 0.94328 0.81118 -0.13433 -0.15235 0.19651 1.17419 0.81374 0.75886 0.37076 0.90802 0.94330 0.81107 -0.13427 -0.15226 0.19649 1.17433 0.81395 0.75460 0.55326 0.93350 0.94594 0.75860 0.09513 0.13290 0.22952 1.17433 0.81395 0.75460 0.55325 0.93351 0.94596 0.75863 0.09525 0.13287 0.22948 1.17433 0.81395 0.75459 0.55329 0.93350 0.94591 0.75860 0.09520 0.13288 0.22948 1.17433 0.81395 0.75460 0.55327 0.93351 0.94597 0.75864 0.09523 0.13286 0.22950 1.17450 0.81362 0.80504 0.27674 0.93574 0.74197 0.81696 0.18409 0.22021 0.07285 1.17450 0.81362 0.80505 0.27692 0.93574 0.74192 0.81693 0.18404 0.22031 0.07286 1.17450 0.81362 0.80504 0.27700 0.93579 0.74190 0.81690 0.18400 0.22035 0.07285 1.17450 0.81362 0.80504 0.27687 0.93575 0.74193 0.81693 0.18408 0.22026 0.07286 0.51733 0.22434 0.51732 0.22431 0.51729 0.22441 0.51734 0.22425 0.47695 0.13250 0.47700 0.13248 0.47700 0.13247 0.47702 0.13246 -0.0006 -0.0008 -0.0016 0.0019 -104.7724 -105.6015 -139.4090 -0.0052 -0.0048 0.0007 11.8219 10.9928 -22.8147 -0.0052 -0.0048 0.0007 -0.0363 -0.0001 -0.0039 -0.0049 -0.0201 -0.0959 0.0225 -0.0057 0.0092 54.8940 -3909.5625 -1757.0182 -510.7585 0.1703 -0.1186 -0.0464 -0.0008 -0.0152 0.0166 -1056.3450 -949.8702 -463.1768 0.0566 -0.0116 -0.1282 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1449999999998 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,9,10,19,20,21,22,1,5,2,6,3,7,4,8/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,17,19,21)(16,18,20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,20.1,22.1/rA:30OOOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s9;s9;s10;s9;s10;s11;s12s15;s13;s14s17;s1s5s11;s2s6s12;s3s7s13;s4s8s14;s15;s16;s17;s18;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.911527 0.000000 5.099644 8.564728 0.000000 8.564691 5.099689 6.911746 0.000000 2.317088 7.347990 3.414083 7.605211 0.000000 7.348066 2.317099 7.605365 3.414222 7.368743 0.000000 3.414349 7.605238 2.317103 7.348098 2.836323 6.945886 0.000000 7.605131 3.414187 7.348082 2.317096 6.945748 2.836218 7.368737 0.000000 3.729773 4.891484 3.729699 4.891470 3.059320 4.397983 3.059250 4.397974 0.000000 4.891459 3.729732 4.891501 3.729745 4.397968 3.059282 4.397964 3.059294 1.452315 0.000000 2.401475 5.043135 4.330888 6.173512 2.452819 5.134372 3.071723 5.289995 1.448820 2.491543 0.000000 5.043047 2.401504 6.173516 4.331055 5.134317 2.452831 5.289959 3.071862 2.491544 1.448820 2.849254 0.000000 4.331135 6.173518 2.401522 5.043104 3.071939 5.290000 2.452838 5.134351 1.448816 2.491545 2.549667 3.793407 0.000000 6.173509 4.331005 5.043207 2.401491 5.289992 3.071808 5.134379 2.452823 2.491541 1.448820 3.793405 2.549678 2.849258 0.000000 2.752403 4.162172 5.721449 6.501563 3.582644 4.802134 4.286201 5.231250 2.469288 2.850891 1.400636 2.448478 3.808674 4.287464 0.000000 4.162024 2.752569 6.501486 5.721607 4.802055 3.582721 5.231153 4.286350 2.850891 2.469290 2.448476 1.400639 4.287458 3.808686 1.417000 0.000000 5.721674 6.501546 2.752685 4.162119 4.286398 5.231233 3.582764 4.802101 2.469283 2.850893 3.808675 4.287466 1.400640 2.448480 4.938272 5.127078 0.000000 6.501590 5.721561 4.162282 2.752510 5.231262 4.286304 4.802165 3.582687 2.850883 2.469288 4.287455 3.808685 2.448478 1.400638 5.127075 4.938278 1.417001 0.000000 1.398239 6.458398 4.013807 7.398969 1.254301 6.624347 2.735921 6.581028 2.576763 3.859234 1.495695 4.327706 3.068440 5.008048 2.471474 3.786301 4.426752 5.220888 0.000000 6.458321 1.398243 7.399041 4.014111 6.624300 1.254297 6.581030 2.736139 3.859242 2.576771 4.327713 1.495700 5.008059 3.068459 3.786307 2.471479 5.220912 4.426777 5.813059 0.000000 4.014259 7.398989 1.398243 6.458376 2.736311 6.581042 1.254298 6.624335 2.576763 3.859237 3.068438 5.008045 1.495704 4.327716 4.426745 5.220883 2.471492 3.786315 2.942333 6.282214 0.000000 7.398936 4.014015 6.458474 1.398241 6.581005 2.736034 6.624354 1.254299 3.859237 2.576768 5.008055 3.068458 4.327713 1.495697 5.220908 4.426777 3.786305 2.471476 6.282216 2.942354 5.813067 0.000000 2.377792 4.787105 6.364774 7.570928 3.805941 5.725144 4.753920 6.185985 3.455838 3.940812 2.154576 3.434728 4.694723 5.372231 1.092457 2.181952 5.911196 6.187112 2.646019 4.652214 5.085046 6.268311 0.000000 4.786923 2.378056 7.570845 6.364982 5.725049 3.806037 6.185877 4.754106 3.940809 3.455838 3.434725 2.154576 5.372221 4.694736 2.181952 1.092455 6.187114 5.911203 4.652209 2.646018 6.268278 5.085083 2.519001 0.000000 6.365072 7.570909 2.378236 4.787040 4.754169 6.185966 3.806104 5.725103 3.455831 3.940811 4.694723 5.372230 2.154576 3.434728 5.911194 6.187113 1.092455 2.181952 5.085053 6.268313 2.646037 4.652212 6.836337 7.252015 0.000000 7.570950 6.364920 4.787243 2.377962 6.185989 4.754043 5.725186 3.805993 3.940803 3.455836 5.372220 4.694735 3.434728 2.154575 6.187111 5.911203 2.181951 1.092456 6.268287 5.085081 4.652226 2.646015 7.252014 6.836347 2.519002 0.000000 0.995038 7.868905 5.237371 9.342975 2.377401 8.303030 3.718958 8.422451 4.492779 5.736163 3.257761 5.981844 4.888540 6.948321 3.710117 5.126100 6.260774 7.153271 1.957639 7.417913 4.348465 8.201141 3.276038 5.739231 6.788890 8.194129 0.000000 7.868979 0.995038 9.343046 5.237321 8.302963 2.377416 8.422632 3.718617 5.736190 4.492719 5.981957 3.257791 6.948325 4.888341 5.126287 3.710310 7.153195 6.260596 7.418016 1.957645 8.201215 4.348078 5.739468 3.276342 8.194056 6.788648 8.834649 0.000000 5.237237 9.343012 0.995037 7.869207 3.718462 8.422765 2.377423 8.303045 4.492674 5.736201 4.888191 6.948311 3.257809 5.982033 6.260443 7.153107 3.710434 5.126409 4.347810 8.201265 1.957647 7.418098 6.788446 8.193961 3.276537 5.739628 5.231368 10.134879 0.000000 9.342957 5.237357 7.869153 0.995038 8.422555 3.718707 8.303060 2.377414 5.736176 4.492739 6.948322 4.888418 5.981918 3.257778 7.153226 6.260668 5.126219 3.710240 8.201189 4.348225 7.417986 1.957642 8.194090 6.788746 5.739382 3.276231 10.134762 5.231384 8.834902 0.000000 0.4620129 0.2238851 0.1643053 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= 229 229 229 229 229 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 11026 NPrTT= 58456 LenC2= 9707 LenP2D= 31773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.51D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 229 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1138.22208500806 -1137.98308365445 0.239001353614 -1138.52405520099 -0.540971546544 -1138.48462910926 0.039426091729 -1138.66254196749 -0.177912858223 -1138.72156062798 -0.059018660493 -1138.72232835348 -0.000767725502 -1138.72241831724 -0.000089963757 -1138.72243415316 -0.000015835918 -1138.72245643311 -0.000022279953 -1138.72245175364 0.000004679472 -1138.72245760386 -0.000005850219 -1138.72245754923 0.000000054625 -1138.72245765166 -0.000000102432 -1138.72245766070 -0.000000009032 -1138.72245766175 -0.000000001056 -1138.72245766179 -0.000000000040 -1138.72245766181 -0.000000000020 -1138.72245766 18 1.135497143279e+03 -6.310213673377e+03 2.215489928680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907471. IVT= 189002 IEndB= 189002 NGot= 2818572288 MDV= 2427320726 LenX= 2427320726 LenY= 2427264589 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.27123966e-04 -3.01621130e-04 -6.26956865e-04 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 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.005749454 -0.006669992 -0.026252799 0.005869231 -0.006649045 0.026224585 -0.005894176 0.006644095 0.026191307 0.005873060 0.006659872 -0.026191151 0.020052496 -0.006460864 0.027701687 -0.019819721 -0.006431032 -0.027533149 0.019755382 0.006420800 -0.027438927 -0.019956365 0.006451950 0.027596394 0.011253217 0.000146372 0.000025939 -0.011313788 -0.000001581 -0.000042553 -0.010683412 -0.028342197 -0.002546018 0.010834990 -0.028204630 0.002528935 -0.011022800 0.028184702 0.002531055 0.010738722 0.028202537 -0.002522822 0.013524729 0.000238514 -0.000302786 -0.013426680 0.000196346 0.000312468 0.013548302 -0.000131197 0.000282389 -0.013407715 -0.000277972 -0.000295079 0.004333418 0.007514818 -0.002112004 -0.004853124 0.007449834 0.002012380 0.005053885 -0.007409914 0.001944098 -0.004589770 -0.007512385 -0.002066944 0.004231679 -0.002718237 -0.000263039 -0.004233723 -0.002712463 0.000262542 0.004212244 0.002664651 0.000270294 -0.004234068 0.002736867 -0.000268088 0.012452068 0.000282265 0.000695992 -0.012520190 0.000269655 -0.000721608 0.012522113 -0.000272177 -0.000718916 -0.012550549 -0.000269594 0.000695817 0.028342197 0.012281332 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1138.77210906086 -1138.77213830636 -0.000029245504 -1138.77213735101 0.000000955352 -1138.77213859127 -0.000001240264 -1138.77213860832 -0.000000017049 -1138.77213863055 -0.000000022225 -1138.77213863142 -0.000000000874 -1138.77213863149 -0.000000000074 -1138.77213863148 0.000000000010 -1138.77213863152 -0.000000000036 -1138.77213863 10 1.133799495404e+03 -6.230861343825e+03 2.177284767720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907471. IVT= 189002 IEndB= 189002 NGot= 2818572288 MDV= 2427320726 LenX= 2427320726 LenY= 2427264589 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= 27966 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 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 V V -18.820354 -18.820351 -18.820349 -18.820347 -18.775842 -18.775837 -18.775834 -18.775831 -10.052601 -10.052598 -10.052584 -10.052571 -9.963607 -9.963389 -9.957168 -9.957156 -9.957154 -9.957126 -9.939862 -9.939851 -9.939564 -9.939561 -1.030274 -1.030242 -1.025776 -1.025761 -0.948868 -0.948833 -0.943839 -0.943746 -0.837658 -0.791503 -0.760117 -0.723650 -0.710754 -0.652096 -0.647611 -0.611923 -0.580816 -0.579425 -0.572255 -0.538450 -0.512814 -0.496601 -0.482640 -0.476745 -0.448644 -0.442317 -0.440727 -0.428633 -0.428209 -0.421627 -0.411397 -0.411283 -0.402631 -0.399548 -0.390286 -0.389049 -0.383509 -0.378213 -0.365248 -0.352647 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6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13236 0.85937 0.95335 0.89488 1.06098 1.13921 1.24683 0.28352 0.37133 0.47672 1.13236 0.85937 0.95335 0.89488 1.06094 1.13927 1.24680 0.28347 0.37137 0.47672 1.13236 0.85937 0.95336 0.89488 1.06090 1.13933 1.24678 0.28343 0.37140 0.47671 1.13236 0.85937 0.95335 0.89488 1.06094 1.13927 1.24681 0.28347 0.37137 0.47671 1.13254 0.85913 0.97531 0.86820 1.21225 1.13134 1.03024 0.37372 0.33174 0.32395 1.13254 0.85913 0.97530 0.86820 1.21226 1.13130 1.03029 0.37369 0.33174 0.32398 1.13254 0.85913 0.97530 0.86820 1.21229 1.13125 1.03031 0.37371 0.33171 0.32399 1.13254 0.85913 0.97531 0.86820 1.21228 1.13129 1.03027 0.37373 0.33173 0.32396 1.17433 0.81369 0.74702 0.53246 0.91207 0.90887 0.77894 -0.17674 -0.06801 0.20773 1.17433 0.81369 0.74702 0.53247 0.91207 0.90887 0.77894 -0.17674 -0.06802 0.20773 1.17432 0.81381 0.75461 0.46359 0.88570 0.92952 0.79344 -0.05395 -0.13099 0.19826 1.17432 0.81381 0.75461 0.46359 0.88571 0.92951 0.79343 -0.05395 -0.13103 0.19827 1.17432 0.81381 0.75461 0.46359 0.88571 0.92951 0.79343 -0.05396 -0.13104 0.19825 1.17432 0.81381 0.75461 0.46359 0.88571 0.92951 0.79343 -0.05395 -0.13101 0.19826 1.17439 0.81394 0.75496 0.58237 0.92678 0.94956 0.73538 0.06917 0.13355 0.22151 1.17439 0.81394 0.75496 0.58237 0.92678 0.94957 0.73538 0.06918 0.13354 0.22151 1.17439 0.81394 0.75496 0.58236 0.92677 0.94956 0.73539 0.06920 0.13353 0.22151 1.17439 0.81394 0.75496 0.58236 0.92678 0.94956 0.73538 0.06919 0.13354 0.22151 1.17462 0.81377 0.80387 0.26989 0.88984 0.77965 0.76815 0.15589 0.10670 0.14554 1.17462 0.81377 0.80387 0.26988 0.88986 0.77965 0.76813 0.15588 0.10670 0.14556 1.17462 0.81377 0.80387 0.26988 0.88986 0.77965 0.76813 0.15587 0.10670 0.14557 1.17462 0.81377 0.80387 0.26988 0.88984 0.77965 0.76815 0.15588 0.10671 0.14555 0.51026 0.20818 0.51026 0.20819 0.51026 0.20820 0.51026 0.20819 0.47130 0.14030 0.47130 0.14030 0.47130 0.14030 0.47130 0.14030 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 O O O O O O O O C C C C C C C C C C C C C C H H H H H H H H -0.418553 -0.418532 -0.418515 -0.418539 -0.238420 -0.238421 -0.238420 -0.238419 0.169645 0.169646 0.171694 0.171733 0.171762 0.171720 -0.361614 -0.361612 -0.361619 -0.361615 0.092079 0.092078 0.092070 0.092079 0.281560 0.281542 0.281531 0.281547 0.388396 0.388398 0.388399 0.388398 0.00000 2.15078250e-05 2.55813842e-05 -1.47964769e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 0.0001 0.0000 0.0001 -106.3338 -102.2709 -134.9765 -0.0002 0.0002 -0.0014 8.1933 12.2562 -20.4495 -0.0002 0.0002 -0.0014 0.0162 -0.0050 0.0306 0.0006 -0.0014 0.0287 0.0088 -0.0007 0.0083 -44.7558 -3813.6943 -2258.4380 -443.4405 -0.0202 0.0369 -0.0350 0.0333 0.0361 0.0372 -815.0257 -1006.7406 -475.4583 -0.0125 0.0207 -0.0336 0 -1138.7721386 4.652E-9 3.409E-5 6.0915239,9.1121489,-15.2036727,-0.0001779,0.0001465,-0.0010406 C01[X(C14H8O8)] 0.0000215 0.0000256 -0.0000148 @ 0.000014325 -0.000039570 -0.000042210 0.000002358 -0.000046098 0.000020953 -0.000012182 0.000050330 0.000009603 -0.000004315 0.000044019 -0.000028743 -0.000012814 0.000002594 -0.000058462 0.000021628 -0.000011519 0.000031232 -0.000027179 0.000018774 0.000020046 0.000018256 0.000007204 -0.000040819 -0.000101488 -0.000006734 -0.000001797 0.000100344 0.000001454 0.000000080 0.000034543 -0.000048904 -0.000007088 -0.000033793 -0.000063304 -0.000016404 0.000033659 0.000071840 -0.000028167 -0.000032556 0.000057854 0.000008180 0.000007563 0.000012863 -0.000002624 -0.000008654 0.000020158 0.000003648 0.000010300 -0.000020087 0.000002100 -0.000008246 -0.000014552 -0.000001648 -0.000000171 0.000047950 0.000096443 -0.000023472 0.000081536 -0.000025319 0.000036863 -0.000098721 0.000012033 -0.000015077 -0.000070059 0.000051824 -0.000003307 -0.000006292 0.000001027 0.000002336 -0.000008948 -0.000001097 -0.000001832 0.000010187 -0.000001782 0.000002596 0.000007992 0.000001089 -0.000023187 0.000013746 -0.000000854 0.000022738 0.000013739 -0.000000301 -0.000022129 -0.000013754 -0.000000783 0.000022892 -0.000013696 -0.000000161 296.1449999999998 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,9,10,19,20,21,22,1,5,2,6,3,7,4,8/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,17,19,21)(16,18,20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,20.1,22.1/rA:30OOOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s9;s9;s10;s9;s10;s11;s12s15;s13;s14s17;s1s5s11;s2s6s12;s3s7s13;s4s8s14;s15;s16;s17;s18;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000031422 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H8O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.1449999999998 0 1 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,9,10,19,20,21,22,1,5,2,6,3,7,4,8/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,17,19,21)(16,18,20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,20.1,22.1/rA:30OOOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s9;s9;s10;s9;s10;s11;s12s15;s13;s14s17;s1s5s11;s2s6s12;s3s7s13;s4s8s14;s15;s16;s17;s18;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26968.inp" -scrdir="/scratch/" chk=000031422-Freq.chk nprocshared=8 mem=21GB #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 000031422 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000101 0.000034 0.001278 0.000343 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.438844e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1781.0049527181 236 560 236 78 78 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 30 30 30 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 0 296.1449999999998 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,9,10,19,20,21,22,1,5,2,6,3,7,4,8/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,17,19,21)(16,18,20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,20.1,22.1/rA:30OOOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s9;s9;s10;s9;s10;s11;s12s15;s13;s14s17;s1s5s11;s2s6s12;s3s7s13;s4s8s14;s15;s16;s17;s18;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.911527 0.000000 5.099644 8.564728 0.000000 8.564692 5.099690 6.911746 0.000000 2.317088 7.347989 3.414083 7.605211 0.000000 7.348066 2.317099 7.605365 3.414223 7.368743 0.000000 3.414348 7.605237 2.317103 7.348099 2.836323 6.945886 0.000000 7.605131 3.414187 7.348082 2.317097 6.945747 2.836218 7.368737 0.000000 3.729773 4.891484 3.729699 4.891470 3.059320 4.397983 3.059250 4.397973 0.000000 4.891460 3.729732 4.891501 3.729745 4.397968 3.059282 4.397964 3.059294 1.452315 0.000000 2.401474 5.043135 4.330888 6.173513 2.452818 5.134373 3.071723 5.289995 1.448821 2.491544 0.000000 5.043047 2.401504 6.173516 4.331056 5.134317 2.452831 5.289959 3.071862 2.491545 1.448821 2.849255 0.000000 4.331135 6.173518 2.401522 5.043104 3.071939 5.290000 2.452839 5.134351 1.448815 2.491545 2.549668 3.793407 0.000000 6.173509 4.331005 5.043206 2.401492 5.289991 3.071809 5.134379 2.452823 2.491540 1.448820 3.793405 2.549678 2.849257 0.000000 2.752403 4.162172 5.721449 6.501563 3.582644 4.802134 4.286200 5.231249 2.469288 2.850891 1.400635 2.448478 3.808673 4.287463 0.000000 4.162024 2.752569 6.501485 5.721607 4.802055 3.582721 5.231152 4.286349 2.850891 2.469290 2.448475 1.400639 4.287457 3.808686 1.417000 0.000000 5.721673 6.501546 2.752684 4.162120 4.286397 5.231234 3.582763 4.802101 2.469283 2.850893 3.808675 4.287466 1.400639 2.448480 4.938271 5.127078 0.000000 6.501590 5.721561 4.162283 2.752509 5.231262 4.286304 4.802165 3.582686 2.850883 2.469288 4.287456 3.808685 2.448478 1.400638 5.127074 4.938278 1.417001 0.000000 1.398239 6.458397 4.013807 7.398969 1.254302 6.624346 2.735921 6.581027 2.576764 3.859234 1.495694 4.327706 3.068440 5.008047 2.471473 3.786301 4.426752 5.220888 0.000000 6.458321 1.398243 7.399040 4.014112 6.624300 1.254298 6.581029 2.736140 3.859242 2.576771 4.327713 1.495700 5.008059 3.068460 3.786307 2.471479 5.220912 4.426777 5.813059 0.000000 4.014259 7.398989 1.398243 6.458376 2.736311 6.581042 1.254298 6.624334 2.576763 3.859237 3.068439 5.008045 1.495704 4.327715 4.426745 5.220882 2.471491 3.786315 2.942334 6.282213 0.000000 7.398936 4.014016 6.458474 1.398241 6.581005 2.736034 6.624354 1.254299 3.859236 2.576768 5.008055 3.068459 4.327713 1.495697 5.220908 4.426777 3.786305 2.471475 6.282215 2.942355 5.813067 0.000000 2.377792 4.787105 6.364773 7.570928 3.805940 5.725144 4.753919 6.185984 3.455838 3.940812 2.154575 3.434728 4.694723 5.372230 1.092457 2.181952 5.911196 6.187112 2.646018 4.652214 5.085045 6.268311 0.000000 4.786923 2.378055 7.570845 6.364982 5.725049 3.806036 6.185877 4.754106 3.940810 3.455837 3.434725 2.154576 5.372221 4.694736 2.181952 1.092456 6.187114 5.911203 4.652209 2.646017 6.268278 5.085082 2.519002 0.000000 6.365071 7.570909 2.378236 4.787040 4.754169 6.185966 3.806105 5.725103 3.455830 3.940811 4.694723 5.372230 2.154576 3.434728 5.911194 6.187113 1.092455 2.181953 5.085053 6.268313 2.646037 4.652212 6.836336 7.252014 0.000000 7.570950 6.364920 4.787243 2.377962 6.185989 4.754043 5.725186 3.805993 3.940802 3.455836 5.372220 4.694735 3.434727 2.154575 6.187111 5.911203 2.181952 1.092456 6.268287 5.085082 4.652225 2.646015 7.252014 6.836347 2.519002 0.000000 0.995038 7.868905 5.237371 9.342976 2.377401 8.303031 3.718957 8.422451 4.492780 5.736164 3.257760 5.981845 4.888541 6.948320 3.710117 5.126100 6.260774 7.153272 1.957639 7.417913 4.348465 8.201141 3.276038 5.739232 6.788890 8.194130 0.000000 7.868980 0.995039 9.343046 5.237321 8.302963 2.377416 8.422632 3.718617 5.736190 4.492719 5.981958 3.257791 6.948326 4.888342 5.126287 3.710310 7.153196 6.260596 7.418016 1.957645 8.201216 4.348079 5.739469 3.276342 8.194056 6.788648 8.834650 0.000000 5.237236 9.343011 0.995037 7.869207 3.718462 8.422764 2.377423 8.303044 4.492674 5.736200 4.888191 6.948311 3.257809 5.982033 6.260442 7.153106 3.710433 5.126410 4.347810 8.201264 1.957647 7.418097 6.788445 8.193960 3.276537 5.739628 5.231367 10.134879 0.000000 9.342957 5.237357 7.869153 0.995037 8.422554 3.718707 8.303060 2.377414 5.736176 4.492739 6.948323 4.888418 5.981918 3.257779 7.153226 6.260668 5.126219 3.710239 8.201189 4.348225 7.417986 1.957642 8.194089 6.788746 5.739382 3.276231 10.134762 5.231384 8.834901 0.000000 C14H8O8 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 0 296.1449999999998 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,9,10,19,20,21,22,1,5,2,6,3,7,4,8/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,17,19,21)(16,18,20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,20.1,22.1/rA:30OOOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s9;s9;s10;s9;s10;s11;s12s15;s13;s14s17;s1s5s11;s2s6s12;s3s7s13;s4s8s14;s15;s16;s17;s18;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4620129 0.2238851 0.1643053 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= 11026 NPrTT= 58456 LenC2= 9707 LenP2D= 31773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.51D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 229 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1138.29154119426 -1138.41934788138 -0.127806687111 -1138.52805870948 -0.108710828100 -1137.51773607348 1.010322635997 -1138.68803089169 -1.170294818209 -1138.75530896976 -0.067278078071 -1138.77168673878 -0.016377769018 -1138.77214421163 -0.000457472850 -1138.77219285565 -0.000048644023 -1138.77219728314 -0.000004427488 -1138.77213807650 0.000059206639 -1138.77213834634 -0.000000269837 -1138.77213823243 0.000000113908 -1138.77213861319 -0.000000380760 -1138.77213863054 -0.000000017356 -1138.77213863134 -0.000000000794 -1138.77213863146 -0.000000000118 -1138.77213863146 -0.000000000009 -1138.77213863 18 1.133799492471e+03 -6.230861341463e+03 2.177284757642e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907855. IVT= 189386 IEndB= 189386 NGot= 2818572288 MDV= 2427320342 LenX= 2427320342 LenY= 2427264205 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= 27966 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397727617. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.33D-14 1.08D-09 XBig12= 7.91D+02 2.11D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.33D-14 1.08D-09 XBig12= 3.52D+02 4.50D+00. 90 vectors produced by pass 2 Test12= 1.33D-14 1.08D-09 XBig12= 2.08D+00 1.45D-01. 90 vectors produced by pass 3 Test12= 1.33D-14 1.08D-09 XBig12= 2.43D-03 4.92D-03. 88 vectors produced by pass 4 Test12= 1.33D-14 1.08D-09 XBig12= 9.94D-07 1.03D-04. 22 vectors produced by pass 5 Test12= 1.33D-14 1.08D-09 XBig12= 6.81D-11 8.36D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.08D-09 XBig12= 2.55D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 473 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.283 0.001 218.604 0.001 0.004 90.194 520.248 0.001 523.339 0.002 0.010 176.214 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2031.800S Mon May 1 09:53:19 2017 -18.82035 -18.82035 -18.82035 -18.82035 -18.77584 -18.77584 -18.77583 -18.77583 -10.05260 -10.05260 -10.05258 -10.05257 -9.96361 -9.96339 -9.95717 -9.95716 -9.95715 -9.95713 -9.93986 -9.93985 -9.93956 -9.93956 -1.03027 -1.03024 -1.02578 -1.02576 -0.94887 -0.94883 -0.94384 -0.94375 -0.83766 -0.79150 -0.76012 -0.72365 -0.71075 -0.65210 -0.64761 -0.61192 -0.58082 -0.57943 -0.57225 -0.53845 -0.51281 -0.49660 -0.48264 -0.47675 -0.44864 -0.44232 -0.44073 -0.42863 -0.42821 -0.42163 -0.41140 -0.41128 -0.40263 -0.39955 -0.39029 -0.38905 -0.38351 -0.37821 -0.36525 -0.35265 -0.34993 -0.34656 -0.34155 -0.32641 -0.32182 -0.29060 -0.29013 -0.28931 -0.27634 -0.27366 -0.25794 -0.24855 -0.24524 -0.24269 -0.24030 -0.23338 -0.13555 -0.10619 -0.08406 -0.06383 -0.05102 -0.01942 0.00654 0.02635 0.03100 0.03185 0.03542 0.03654 0.08956 0.08996 0.11598 0.11829 0.13657 0.13838 0.14270 0.14759 0.16418 0.17153 0.18106 0.18179 0.18863 0.20226 0.21107 0.21473 0.22265 0.22526 0.23863 0.25205 0.26088 0.26114 0.26901 0.27000 0.27070 0.28156 0.28950 0.31322 0.31382 0.31890 0.32259 0.33557 0.33853 0.34098 0.34422 0.34839 0.35194 0.35567 0.37018 0.38379 0.38411 0.39922 0.40374 0.40943 0.41147 0.41976 0.42037 0.43025 0.43653 0.45441 0.45948 0.46326 0.47642 0.48678 0.50015 0.50248 0.52642 0.52699 0.54790 0.56243 0.58196 0.58963 0.59237 0.59714 0.60635 0.60959 0.61046 0.61424 0.61909 0.62613 0.63460 0.65513 0.66984 0.69333 0.71010 0.72397 0.73886 0.74189 0.77306 0.77800 0.77986 0.78776 0.79698 0.80436 0.82282 0.84364 0.86042 0.86334 0.88673 0.89663 0.90963 0.91248 0.91835 0.92680 0.92799 0.93001 0.96444 0.96851 0.98308 1.01104 1.01118 1.01634 1.02694 1.05316 1.06690 1.07187 1.11219 1.16139 1.17120 1.18635 1.19939 1.25698 1.26728 1.28591 1.42331 1.42373 1.58819 1.58943 1.66412 1.67279 1.67804 1.68529 1.75771 1.76933 22.21474 22.43585 22.47855 22.47950 22.51134 22.51635 22.59156 22.59532 22.62539 22.65788 22.70324 22.71454 22.75591 22.76508 41.44106 41.44460 41.46916 41.47032 41.52293 41.52958 41.56416 41.56705 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 O O O O O O O O C C C C C C C C C C C C C C H H H H H H H H -0.418553 -0.418532 -0.418515 -0.418539 -0.238420 -0.238422 -0.238420 -0.238419 0.169644 0.169646 0.171695 0.171734 0.171763 0.171720 -0.361615 -0.361612 -0.361619 -0.361616 0.092078 0.092078 0.092070 0.092079 0.281560 0.281542 0.281531 0.281547 0.388397 0.388398 0.388399 0.388398 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 22 O O O O O O O O C C C C C C C C C C C C C C -0.030156 -0.030133 -0.030115 -0.030141 -0.238420 -0.238422 -0.238420 -0.238419 0.169644 0.169646 0.171695 0.171734 0.171763 0.171720 -0.080055 -0.080069 -0.080088 -0.080068 0.092078 0.092078 0.092070 0.092079 0.00000 -2.19377866e-05 -2.50065260e-05 -1.46412206e-05 2.59282674e+02 7.66695870e-04 2.18603541e+02 7.24847863e-04 4.37273200e-03 9.01944544e+01 -9.3410 -5.6555 -5.4473 -0.0008 -0.0007 -0.0006 36.2829 44.6265 52.5274 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.2829 44.6240 52.5269 67.2013 72.3123 98.0371 111.9794 148.8432 162.0946 185.1748 186.3781 208.8563 236.6440 239.5348 286.6632 290.1310 299.8315 311.0041 386.8435 415.5473 458.3685 459.6213 483.5332 499.5343 531.8242 548.9653 572.4362 582.1359 584.5215 586.8587 599.4245 605.3276 619.6008 648.4584 665.5881 684.0895 687.9596 715.3023 738.6506 741.3019 742.4399 793.0238 796.9097 853.5043 882.8178 883.0865 956.0335 988.0406 988.6868 991.6138 1043.4696 1054.4615 1119.6060 1126.1502 1147.6085 1158.0763 1201.6417 1207.1156 1214.7665 1316.8121 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