Gaussian 09 GINC-KIMIK2067 CBGUSER 000257453 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,3,8,9,4,5,6,7,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33OOCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s7;s4;s5;s8;s9;s10s12;s11s13;s8;s9;s3;s3;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24715.inp" -scrdir="/scratch/" chk=000257453.chk nprocshared=4 mem=3GB #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 000257453 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /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 R34 1 1 2 2 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 6 32 7 33 4 5 18 19 6 10 7 11 8 9 12 16 13 17 14 20 15 21 14 22 15 23 24 25 26 27 28 29 30 31 1.3829 0.9867 1.3824 0.9863 1.5026 1.5029 1.1145 1.1138 1.4111 1.3986 1.4102 1.3992 1.4092 1.4098 1.4019 1.4935 1.4015 1.4936 1.3984 1.0911 1.3977 1.093 1.3966 1.0888 1.3971 1.0887 1.0879 1.0877 1.0987 1.0997 1.0996 1.0988 1.0995 1.0995 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 7 4 4 4 5 5 18 3 3 6 3 3 7 1 1 4 2 2 5 6 6 12 7 7 13 4 4 14 5 5 15 8 8 14 9 9 15 10 10 12 11 11 13 8 8 8 26 26 27 9 9 9 29 29 30 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 32 33 5 18 19 18 19 19 6 10 10 7 11 11 4 8 8 5 9 9 12 16 16 13 17 17 14 20 20 15 21 21 14 22 22 15 23 23 12 24 24 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 111.7207 111.7753 110.8628 110.0515 110.1841 109.7168 110.3049 105.591 120.7763 121.1367 118.0858 121.0012 120.8544 118.1441 114.9538 122.7645 122.2816 114.9897 122.7923 122.218 117.8368 121.1837 120.9785 117.8564 121.1627 120.9803 120.5683 119.1991 120.2315 120.5723 118.8686 120.5576 120.7526 119.575 119.6723 120.7781 119.5772 119.6446 120.4692 119.7139 119.8168 120.4282 119.7613 119.8105 111.9056 111.3432 111.9827 108.515 106.332 106.4666 111.812 111.4259 111.9784 108.548 106.3447 106.4371 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 32 32 33 33 5 5 18 18 19 19 4 4 18 18 19 19 3 3 10 10 3 3 6 6 3 3 11 11 3 3 7 7 1 1 4 4 2 2 5 5 6 6 16 16 6 6 6 12 12 12 7 7 17 17 7 7 7 13 13 13 4 4 20 20 5 5 21 21 8 8 22 22 9 9 23 23 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 16 16 16 16 16 16 13 13 13 13 17 17 17 17 17 17 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 4 8 5 9 6 10 6 10 6 10 7 11 7 11 7 11 1 8 1 8 14 20 14 20 2 9 2 9 15 21 15 21 12 16 12 16 13 17 13 17 14 22 14 22 26 27 28 26 27 28 15 23 15 23 29 30 31 29 30 31 12 24 12 24 13 25 13 25 10 24 10 24 11 25 11 25 -176.2842 3.8307 -177.9057 2.0075 -94.8421 84.7512 26.7214 -153.6852 142.7619 -37.6448 -105.2888 74.506 132.9514 -47.2538 17.0368 -163.1684 0.6526 -179.4616 -178.9528 0.933 179.7061 -0.6699 -0.6899 178.934 0.3739 -179.5399 -179.4264 0.6599 179.708 -0.7459 -0.4915 179.0546 179.2952 -0.3326 -0.5816 179.7905 179.6814 -0.0509 -0.4116 179.8562 -0.017 -179.8669 179.6116 -0.2383 -54.4731 67.1677 -173.7592 125.9108 -112.4484 6.6247 -0.0081 -179.9019 179.7246 -0.1691 -56.5188 65.1573 -175.7538 123.7573 -114.5666 4.5223 0.124 -179.9591 -179.4961 0.4208 0.0943 -179.9806 -179.4442 0.481 0.2414 -179.6753 -179.9088 0.1745 0.1637 -179.7615 -179.9426 0.1322 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 176 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8242 LenP2D= 27197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.02D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00558 0.00800 0.00852 0.01492 0.01508 0.01540 0.01547 0.01609 0.01915 0.01974 0.01980 0.02055 0.02059 0.02091 0.02095 0.02098 0.02101 0.02105 0.02112 0.02123 0.02123 0.02453 0.02586 0.05285 0.06305 0.06996 0.06998 0.07279 0.07282 0.09975 0.13286 0.15569 0.15724 0.15980 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16020 0.16036 0.16157 0.16388 0.21221 0.22093 0.22113 0.23160 0.23473 0.23995 0.24774 0.24897 0.24919 0.24985 0.25003 0.25936 0.28157 0.31856 0.32089 0.32254 0.32479 0.32886 0.33072 0.33717 0.33733 0.33744 0.33767 0.33819 0.34005 0.34546 0.34735 0.34959 0.35007 0.35068 0.35134 0.38922 0.40975 0.41445 0.41690 0.42614 0.44579 0.45231 0.45382 0.45572 0.46024 0.46223 0.47326 0.48684 0.49308 0.50195 0.51536 RFO step: Lambda=-1.97060577D-07. 1 2 3 0.00172308 0.00000169 0.00000000 0.00000152 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.67744 1.86897 2.67740 1.86899 2.88733 2.88720 2.08496 2.08508 2.68069 2.67474 2.68057 2.67481 2.68852 2.68841 2.67404 2.87155 2.67406 2.87159 2.66881 2.06980 2.66885 2.06984 2.66972 2.07257 2.66973 2.07258 2.06975 2.06972 2.09751 2.09614 2.08347 2.09747 2.09617 2.08346 1.92773 1.92786 1.96573 1.90403 1.89806 1.89784 1.90450 1.89240 2.10986 2.11642 2.05684 2.11058 2.11572 2.05682 2.03534 2.11198 2.13587 2.03525 2.11209 2.13584 2.05799 2.10370 2.12149 2.05805 2.10369 2.12144 2.11410 2.06163 2.10741 2.11419 2.06168 2.10726 2.11139 2.07600 2.09579 2.11144 2.07589 2.09585 2.09018 2.09766 2.09535 2.09002 2.09771 2.09545 1.96258 1.95853 1.92962 1.88144 1.86116 1.86514 1.96240 1.95873 1.92959 1.88145 1.86131 1.86501 -3.07738 0.06509 -3.08032 0.06094 -1.60086 1.52783 0.50812 -2.64637 2.56905 -0.58544 -1.59924 1.52962 2.57142 -0.58290 0.51035 -2.64398 -0.00782 3.13289 -3.13695 0.00376 -3.13122 -0.00081 -0.00214 3.12827 -0.00889 3.13304 -3.13817 0.00376 -3.13108 -0.00113 -0.00183 3.12811 3.13800 0.00018 -0.00267 -3.14049 3.13898 0.00082 -0.00296 -3.14112 -0.00009 -3.14059 3.13770 -0.00281 -1.05566 1.06901 -3.13373 2.08985 -2.06868 0.01177 0.00021 -3.14042 3.13833 -0.00230 -1.05728 1.06740 -3.13540 2.08787 -2.07063 0.00975 -0.00046 -3.14042 -3.13058 0.01265 -0.00077 -3.14055 -3.13042 0.01299 0.00161 3.14157 -3.14108 -0.00112 0.00161 3.14139 -3.14095 -0.00117 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00008 -0.00003 -0.00006 -0.00004 0.00002 0.00005 -0.00003 0.00003 -0.00004 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00005 0.00003 -0.00001 -0.00002 -0.00001 -0.00003 0.00003 0.00004 -0.00005 0.00001 -0.00009 0.00007 0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00004 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00032 -0.00001 -0.00024 0.00000 -0.00013 0.00000 0.00000 -0.00005 -0.00006 -0.00014 0.00008 -0.00011 0.00007 0.00009 0.00000 0.00010 -0.00003 0.00011 0.00011 0.00009 0.00002 0.00004 -0.00001 0.00004 0.00001 0.00002 -0.00001 0.00001 0.00007 0.00005 0.00003 0.00006 0.00007 0.00003 -0.00003 0.00010 0.00028 -0.00001 -0.00026 0.00001 -0.00026 0.00025 0.00009 -0.00014 0.00005 -0.00044 0.00033 0.00010 -0.00005 0.00022 -0.00017 0.00015 0.00004 -0.00018 0.00015 -0.00011 -0.00004 0.00010 -0.00015 0.00004 0.00015 0.00000 -0.00014 0.00002 -0.00001 -0.00002 -0.00002 -0.00013 0.00015 -0.00001 -0.00012 0.00014 -0.00016 0.00000 0.00016 -0.00003 -0.00007 0.00011 -0.00007 0.00012 -0.00005 -0.00004 0.00004 0.00001 -0.00002 0.00007 -0.00004 -0.00006 0.00006 -0.00002 -0.00194 -0.00144 -0.00067 -0.00098 0.00165 0.00144 0.00184 0.00163 0.00198 0.00176 -0.00044 -0.00060 -0.00062 -0.00077 -0.00077 -0.00092 0.00041 -0.00010 0.00062 0.00011 -0.00002 0.00010 -0.00023 -0.00011 0.00008 0.00039 0.00022 0.00054 -0.00006 0.00013 -0.00021 -0.00002 -0.00051 -0.00063 0.00003 -0.00009 -0.00015 0.00004 -0.00048 -0.00029 -0.00005 0.00006 0.00007 0.00018 -0.00093 -0.00095 -0.00090 -0.00106 -0.00107 -0.00102 0.00009 0.00019 -0.00010 -0.00001 -0.00075 -0.00078 -0.00079 -0.00056 -0.00059 -0.00059 0.00020 0.00014 0.00009 0.00002 -0.00017 0.00005 -0.00036 -0.00014 -0.00006 0.00001 -0.00018 -0.00011 0.00023 0.00001 0.00013 -0.00009 -0.00001 0.00001 -0.00003 -0.00003 0.00010 0.00011 0.00003 -0.00003 -0.00010 0.00001 -0.00009 -0.00007 0.00001 0.00009 -0.00006 0.00007 -0.00007 0.00004 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00002 -0.00006 0.00002 -0.00001 -0.00004 0.00000 -0.00001 -0.00009 -0.00033 0.00008 0.00002 -0.00007 -0.00004 -0.00022 0.00024 0.00012 -0.00010 -0.00001 -0.00025 0.00027 -0.00002 -0.00002 0.00006 -0.00004 -0.00007 0.00009 -0.00002 0.00007 -0.00003 -0.00003 0.00004 0.00001 -0.00005 0.00007 -0.00002 -0.00006 0.00005 -0.00006 0.00001 -0.00001 -0.00011 0.00012 -0.00004 -0.00003 0.00008 -0.00008 -0.00001 0.00008 0.00000 -0.00001 0.00002 -0.00023 0.00009 -0.00004 0.00007 0.00021 -0.00008 -0.00015 -0.00001 -0.00004 0.00009 0.00015 -0.00003 -0.00177 -0.00311 -0.00188 -0.00132 0.00008 0.00061 0.00009 0.00062 0.00036 0.00089 0.00052 0.00073 0.00046 0.00068 0.00032 0.00054 -0.00086 0.00049 -0.00137 -0.00002 -0.00016 -0.00044 0.00036 0.00007 0.00052 -0.00005 0.00030 -0.00026 -0.00025 -0.00007 -0.00004 0.00014 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-0.00001 0.00024 -0.00004 -0.00008 0.00012 -0.00030 0.00021 -0.00010 0.00003 0.00025 -0.00007 -0.00017 0.00006 -0.00008 0.00004 0.00021 -0.00005 -0.00371 -0.00455 -0.00255 -0.00230 0.00174 0.00205 0.00194 0.00225 0.00234 0.00265 0.00007 0.00014 -0.00015 -0.00009 -0.00045 -0.00038 -0.00045 0.00039 -0.00075 0.00010 -0.00017 -0.00034 0.00013 -0.00004 0.00059 0.00034 0.00053 0.00027 -0.00031 0.00006 -0.00025 0.00012 0.00059 0.00011 -0.00029 -0.00077 -0.00052 -0.00063 -0.00025 -0.00036 0.00027 0.00012 0.00075 0.00060 -0.00237 -0.00239 -0.00241 -0.00286 -0.00288 -0.00291 0.00020 0.00004 0.00032 0.00015 -0.00168 -0.00171 -0.00178 -0.00179 -0.00182 -0.00189 -0.00015 -0.00013 0.00002 0.00004 0.00021 -0.00003 -0.00017 -0.00041 -0.00006 -0.00008 0.00010 0.00008 -0.00018 0.00006 -0.00002 0.00022 2.67711 1.86896 2.67713 1.86895 2.88730 2.88731 2.08499 2.08500 2.68052 2.67460 2.68056 2.67463 2.68860 2.68860 2.67398 2.87172 2.67396 2.87173 2.66890 2.06989 2.66886 2.06986 2.66972 2.07261 2.66972 2.07261 2.06971 2.06972 2.09752 2.09621 2.08349 2.09749 2.09624 2.08349 1.92761 1.92763 1.96609 1.90404 1.89773 1.89781 1.90401 1.89289 2.11007 2.11617 2.05688 2.10990 2.11632 2.05690 2.03527 2.11226 2.13565 2.03533 2.11222 2.13564 2.05821 2.10356 2.12142 2.05819 2.10355 2.12143 2.11431 2.06161 2.10721 2.11427 2.06161 2.10726 2.11137 2.07575 2.09606 2.11138 2.07574 2.09607 2.08994 2.09765 2.09559 2.08998 2.09763 2.09557 1.96228 1.95874 1.92953 1.88147 1.86141 1.86507 1.96223 1.95879 1.92951 1.88149 1.86152 1.86496 -3.08109 0.06054 -3.08287 0.05864 -1.59913 1.52988 0.51006 -2.64412 2.57140 -0.58278 -1.59917 1.52976 2.57127 -0.58299 0.50990 -2.64436 -0.00827 3.13328 -3.13770 0.00386 -3.13139 -0.00115 -0.00201 3.12823 -0.00830 3.13338 -3.13765 0.00403 -3.13138 -0.00107 -0.00208 3.12824 3.13859 0.00029 -0.00296 -3.14126 3.13847 0.00020 -0.00322 -3.14148 0.00019 -3.14048 3.13845 -0.00222 -1.05802 1.06662 -3.13614 2.08699 -2.07156 0.00887 0.00042 -3.14039 3.13865 -0.00216 -1.05896 1.06569 -3.13718 2.08608 -2.07245 0.00786 -0.00061 -3.14055 -3.13056 0.01269 -0.00057 -3.14059 -3.13059 0.01258 0.00155 3.14149 -3.14098 -0.00104 0.00142 3.14145 -3.14097 -0.00095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000021 0.009309 0.001723 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.518958e-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 R34 1 1 2 2 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 6 32 7 33 4 5 18 19 6 10 7 11 8 9 12 16 13 17 14 20 15 21 14 22 15 23 24 25 26 27 28 29 30 31 1.4168 0.989 1.4168 0.989 1.5279 1.5278 1.1033 1.1034 1.4186 1.4154 1.4185 1.4154 1.4227 1.4226 1.415 1.5196 1.4151 1.5196 1.4123 1.0953 1.4123 1.0953 1.4128 1.0968 1.4128 1.0968 1.0953 1.0952 1.11 1.1092 1.1025 1.1099 1.1092 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 7 4 4 4 5 5 18 3 3 6 3 3 7 1 1 4 2 2 5 6 6 12 7 7 13 4 4 14 5 5 15 8 8 14 9 9 15 10 10 12 11 11 13 8 8 8 26 26 27 9 9 9 29 29 30 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 32 33 5 18 19 18 19 19 6 10 10 7 11 11 4 8 8 5 9 9 12 16 16 13 17 17 14 20 20 15 21 21 14 22 22 15 23 23 12 24 24 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 110.4507 110.458 112.6279 109.0929 108.7508 108.7385 109.1199 108.4268 120.8861 121.2617 117.8483 120.9273 121.2217 117.8472 116.6162 121.0077 122.3761 116.6113 121.0139 122.3748 117.9143 120.533 121.5524 117.9177 120.5325 121.5496 121.1288 118.1226 120.7455 121.1343 118.1254 120.7369 120.974 118.9461 120.0799 120.9764 118.94 120.0836 119.7583 120.187 120.0546 119.7493 120.1902 120.0605 112.4476 112.2157 110.5593 107.7984 106.6366 106.8647 112.437 112.2268 110.5573 107.7991 106.6452 106.857 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 32 32 33 33 5 5 18 18 19 19 4 4 18 18 19 19 3 3 10 10 3 3 6 6 3 3 11 11 3 3 7 7 1 1 4 4 2 2 5 5 6 6 16 16 6 6 6 12 12 12 7 7 17 17 7 7 7 13 13 13 4 4 20 20 5 5 21 21 8 8 22 22 9 9 23 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 16 16 16 16 16 16 13 13 13 13 17 17 17 17 17 17 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 4 8 5 9 6 10 6 10 6 10 7 11 7 11 7 11 1 8 1 8 14 20 14 20 2 9 2 9 15 21 15 21 12 16 12 16 13 17 13 17 14 22 14 22 26 27 28 26 27 28 15 23 15 23 29 30 31 29 30 31 12 24 12 24 13 25 13 25 10 24 10 24 11 25 11 -176.3208 3.7292 -176.4895 3.4914 -91.7228 87.5383 29.1133 -151.6257 147.1959 -33.543 -91.6297 87.641 147.3316 -33.3977 29.2406 -151.4887 -0.4481 179.5011 -179.7337 0.2155 -179.4056 -0.0464 -0.1228 179.2364 -0.5094 179.5099 -179.804 0.2153 -179.3975 -0.0647 -0.1051 179.2277 179.7941 0.0102 -0.1529 -179.9369 179.8504 0.0472 -0.1698 -179.9729 -0.0049 -179.9428 179.7768 -0.1611 -60.4847 61.2496 -179.5495 119.7393 -118.5264 0.6745 0.0121 -179.9331 179.8131 -0.132 -60.5779 61.1576 -179.6453 119.6262 -118.6383 0.5588 -0.0265 -179.9329 -179.369 0.7247 -0.0442 -179.9404 -179.3596 0.7442 0.0924 179.9988 -179.9704 -0.064 0.0921 179.9884 -179.9633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,3,8,9,4,5,6,7,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33OOCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s7;s4;s5;s8;s9;s10s12;s11s13;s8;s9;s3;s3;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.436630 0.000000 2.763663 2.768559 0.000000 2.355836 3.633560 1.502644 0.000000 3.458752 2.355202 1.502920 2.474924 0.000000 1.382878 4.966545 2.533567 1.411071 3.368474 0.000000 4.840297 1.382414 2.535899 3.459733 1.410227 4.574666 0.000000 2.451043 6.023384 3.842201 2.470045 4.608499 1.409232 5.699751 0.000000 5.820502 2.451459 3.843800 4.676579 2.469045 5.648735 1.409798 6.705703 0.000000 3.636760 3.638683 2.527313 1.398577 3.274321 2.409430 3.803535 2.822545 4.976613 0.000000 3.286911 3.637110 2.524557 3.179117 1.399176 3.553625 2.409952 4.725916 2.822159 4.150474 0.000000 3.698704 5.992507 4.320464 2.817873 5.058122 2.407508 5.885658 1.401853 6.891606 2.426276 5.410602 0.000000 5.685317 3.698766 4.319806 5.057719 2.816905 5.729952 2.407950 6.757384 1.401511 5.571823 2.425562 7.129560 0.000000 4.155021 4.951421 3.812416 2.429166 4.515095 2.774421 5.072221 2.432696 6.123393 1.398409 5.171894 1.396630 6.602327 0.000000 4.573025 4.155734 3.810148 4.446148 2.429087 4.826769 2.775563 5.870609 2.433137 5.226943 1.397663 6.466390 1.397124 6.186656 0.000000 2.933177 7.408029 5.060496 3.837323 5.761586 2.529007 6.957788 1.493467 7.875464 4.315996 5.604722 2.520095 7.729702 3.804633 6.678269 0.000000 7.246313 2.933665 5.063338 5.873442 3.836381 6.965243 2.529308 7.958206 1.493551 5.928118 4.315699 7.969304 2.519897 7.039549 3.805141 9.198569 0.000000 2.365135 3.657999 1.114460 2.155993 2.151964 2.663414 3.328266 4.053893 4.528726 3.402513 2.752182 4.811382 4.811951 4.556442 4.095078 5.041269 5.811905 0.000000 3.732005 2.309226 1.113766 2.157155 2.158932 3.374497 2.641967 4.567383 4.043240 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5PZ 6PX 6PY 6PZ 8 C 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 31 H 1S 2S 32 H 1S 2S 33 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 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1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13225 0.85948 0.94322 0.89787 1.18365 1.02067 1.27081 0.40147 0.24097 0.48934 1.13225 0.85949 0.94385 0.89383 1.17207 1.04087 1.26239 0.38678 0.26271 0.48200 1.17415 0.81416 0.71278 0.76998 0.86570 0.95861 0.89548 0.07138 0.26430 0.17795 1.17433 0.81390 0.75606 0.35800 0.86869 0.91044 0.83077 -0.07010 -0.11344 0.08735 1.17433 0.81389 0.75586 0.35923 0.87089 0.90502 0.83453 -0.06924 -0.09207 0.08347 1.17437 0.81377 0.76582 0.38158 0.93237 0.78455 0.84267 0.11381 0.07606 0.15308 1.17438 0.81377 0.76610 0.38017 0.94179 0.77921 0.83842 0.11831 0.08237 0.15805 1.17428 0.81399 0.74830 0.35035 0.87312 0.91032 0.84212 -0.07662 -0.07452 0.09196 1.17428 0.81400 0.74852 0.34725 0.87375 0.90600 0.84617 -0.08391 -0.06453 0.08403 1.17436 0.81401 0.75235 0.53863 0.89588 0.91757 0.81693 0.15671 0.14643 0.17454 1.17435 0.81399 0.75228 0.54194 0.90660 0.90730 0.81751 0.14926 0.14307 0.15875 1.17437 0.81403 0.75199 0.54066 0.89877 0.90377 0.82540 0.20939 0.08326 0.22730 1.17437 0.81403 0.75192 0.54080 0.90340 0.89609 0.82816 0.20511 0.09584 0.22427 1.17435 0.81413 0.75137 0.50436 0.88347 0.92350 0.82643 0.03461 0.14514 0.18678 1.17435 0.81413 0.75088 0.50584 0.88805 0.91544 0.83061 0.02087 0.15830 0.19096 1.17415 0.81430 0.72048 0.73705 0.91209 0.91572 0.92434 0.22022 0.23017 0.22704 1.17415 0.81430 0.72041 0.73734 0.90693 0.91961 0.92559 0.20367 0.24174 0.23446 0.50518 0.25492 0.50563 0.24905 0.51740 0.22564 0.51516 0.21303 0.52048 0.24637 0.52065 0.24695 0.52035 0.25677 0.52060 0.25728 0.51275 0.26427 0.51059 0.24921 0.51102 0.23845 0.51236 0.26215 0.51096 0.25152 0.51113 0.23833 0.48419 0.14986 0.48478 0.14841 0.0385 0.1385 1.0373 1.0472 -79.7292 -88.9805 -103.3298 14.2504 0.3516 0.3221 10.9506 1.6994 -12.6500 14.2504 0.3516 0.3221 -8.0597 3.0519 -16.1884 1.8381 -0.8413 22.2343 -0.5084 1.9471 2.7630 -14.4599 -4261.0889 -1040.1046 -515.5118 62.0525 6.5409 -42.7629 -18.4655 -9.3110 -18.3976 -859.8962 -835.7095 -271.5237 -3.7410 -2.1428 -44.0906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,3,8,9,4,5,6,7,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33OOCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s7;s4;s5;s8;s9;s10s12;s11s13;s8;s9;s3;s3;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.468324 0.000000 2.838012 2.838736 0.000000 2.412599 3.518182 1.527910 0.000000 3.518323 2.412466 1.527840 2.542658 0.000000 1.416840 4.850499 2.563599 1.418558 3.414963 0.000000 4.850394 1.416820 2.564007 3.414629 1.418497 4.507772 0.000000 2.471509 5.836160 3.886313 2.489531 4.673223 1.422703 5.609294 0.000000 5.836022 2.471517 3.886493 4.672937 2.489413 5.609425 1.422646 6.642288 0.000000 3.702665 3.407446 2.565632 1.415410 3.380835 2.427250 3.751601 2.842004 4.981769 0.000000 3.407873 3.702589 2.565100 3.381218 1.415449 3.752502 2.427217 4.982686 2.841883 4.426758 0.000000 3.741596 5.736400 4.373083 2.845239 5.150926 2.431330 5.790296 1.415040 6.834319 2.443563 5.723345 0.000000 5.736389 3.741624 4.372984 5.150850 2.845204 5.790714 2.431335 6.834642 1.415053 5.722663 2.443471 7.250949 0.000000 4.224693 4.669754 3.867716 2.462655 4.629486 2.808525 4.995189 2.460871 6.097901 1.412275 5.499028 1.412754 6.761295 0.000000 4.669992 4.224786 3.867406 4.629745 2.462772 4.995972 2.808638 6.098667 2.460916 5.498802 1.412293 6.761790 1.412760 6.507635 0.000000 2.926107 7.252310 5.115884 3.874580 5.821074 2.555340 6.874061 1.519558 7.803968 4.361453 5.836426 2.561588 7.784574 3.861161 6.879228 0.000000 7.252236 2.926172 5.116290 5.820856 3.874484 6.874261 2.555301 7.804063 1.519578 5.835578 4.361354 7.784349 2.561582 6.878553 3.861192 9.040640 0.000000 2.438396 3.816701 1.103315 2.157462 2.152824 2.683270 3.395849 4.086689 4.598420 3.413592 2.699713 4.845909 4.847908 4.588592 4.084723 5.087546 5.922578 0.000000 3.815497 2.440777 1.103376 2.153090 2.157795 3.395306 2.684972 4.598391 4.088125 2.701403 3.413147 4.848626 4.846701 4.086104 4.588705 5.922147 5.089447 1.790069 0.000000 4.569651 2.681503 2.745734 2.159753 3.407998 3.414660 3.400747 3.937190 4.640129 1.095291 4.662332 3.441859 5.610799 2.185352 5.627773 5.456551 5.277862 3.733200 2.493530 0.000000 2.682215 4.569609 2.744951 3.408611 2.159837 3.401913 3.414663 4.641355 3.937090 4.662661 1.095314 5.611801 3.441761 5.628322 2.185295 5.279053 5.456476 2.490981 3.732079 5.096732 0.000000 4.633964 6.719058 5.469835 3.941998 6.212206 3.425890 6.803132 2.169671 7.785990 3.438731 6.730536 1.096759 8.181788 2.179896 7.707674 2.761425 8.673029 5.921396 5.925216 4.352021 6.593603 0.000000 6.719085 4.633927 5.469738 6.212120 3.941965 6.803593 3.425838 7.786344 2.169617 6.729773 3.438699 8.181766 1.096761 7.707100 2.179942 8.673303 2.761283 5.924475 5.922226 6.592483 4.351990 9.066207 0.000000 5.319884 5.040697 4.743850 3.452521 5.432882 3.903789 5.570608 3.450314 6.609678 2.179375 6.388649 2.178388 7.398630 1.095264 7.307871 4.738503 7.184026 5.543691 4.794292 2.522974 6.617640 2.510994 8.293715 0.000000 5.041023 5.319962 4.743378 5.433239 3.452627 5.571560 3.903888 6.610685 3.450378 6.388555 2.179413 7.399365 2.178443 7.308053 1.095250 7.184987 4.738555 4.792468 5.543458 6.617191 2.522908 8.294585 2.511152 8.148867 0.000000 2.936737 7.742296 5.340720 4.250235 6.208512 2.902384 7.375716 2.197523 8.381718 4.891045 6.202689 3.307067 8.343379 4.524917 7.340674 1.109955 9.680577 5.103181 6.109139 5.966282 5.511439 3.536851 9.269112 5.426948 7.612896 0.000000 2.943867 7.437198 5.338251 4.249101 5.784253 2.903523 6.860622 2.194089 7.628867 4.884316 5.546551 3.297042 7.420767 4.514394 6.440552 1.109227 8.910573 5.276122 6.270187 5.955822 4.936315 3.524529 8.229676 5.414535 6.601118 1.793058 0.000000 4.011584 7.951114 6.014860 4.656865 6.719959 3.465783 7.668406 2.168250 8.579176 4.868346 6.799837 2.652913 8.612571 4.063034 7.787312 1.102525 9.730886 6.080571 6.750302 5.946629 6.309118 2.390135 9.470555 4.747595 8.101321 1.774339 1.776382 0.000000 7.742475 2.937660 5.341612 6.208932 4.250236 7.376353 2.902793 8.382413 2.197391 6.202899 4.890510 8.344033 3.306290 7.341107 4.524186 9.681073 1.109932 6.110253 5.105584 5.511502 5.965764 9.269757 3.535673 7.613253 5.426013 10.247638 9.631484 10.399322 0.000000 7.437200 2.943117 5.338413 5.783799 4.248932 6.860822 2.903063 7.629039 2.194258 5.545290 4.884690 7.420514 3.297821 6.439622 4.515220 8.910794 1.109246 6.270323 5.277764 4.934440 5.956242 8.229415 3.525433 6.599776 5.415595 9.631258 8.836785 9.496673 1.793063 0.000000 7.950730 4.011641 6.015124 6.719386 4.656739 7.668198 3.465723 8.578652 2.168240 6.798436 4.868186 8.611578 2.652836 7.785879 4.062968 9.730226 1.102522 6.750561 6.082400 6.307461 5.946476 9.469418 2.389903 8.099495 4.747559 10.398193 9.495737 10.420049 1.774419 1.776306 0.000000 0.989015 6.422354 3.822807 3.250058 4.457515 1.991181 5.780076 2.513376 6.697491 4.414403 4.195122 3.914914 6.491404 4.684193 5.352215 2.408249 8.122059 3.382215 4.780919 5.367443 3.364264 4.635024 7.419618 5.764414 5.573264 2.250283 2.308216 3.505679 8.662976 8.284532 8.774266 0.000000 6.421872 0.989025 3.823665 4.456457 3.250075 5.779199 1.991254 6.696135 2.513449 4.193034 4.414464 6.489455 3.915025 5.349881 4.684401 8.120690 2.408247 4.782690 3.385184 3.361869 5.367544 7.417421 4.635021 5.570517 5.764616 8.661701 8.283002 8.773000 2.252643 2.305787 3.505735 7.366387 0.000000 0.8766855 0.2796720 0.2399692 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= 196 196 197 197 197 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8240 LenP2D= 27068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.66D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -730.348302308546 -730.457532831948 -0.109230523401 -730.662457452998 -0.204924621051 -730.672217553657 -0.009760100659 -730.680964836742 -0.008747283085 -730.681529669768 -0.000564833026 -730.681536021997 -0.000006352229 -730.681541367690 -0.000005345693 -730.681532719773 0.000008647917 -730.681532997563 -0.000000277790 -730.681533182692 -0.000000185129 -730.681533436211 -0.000000253519 -730.681533451889 -0.000000015678 -730.681533452159 -0.000000000270 -730.681533452279 -0.000000000119 -730.681533452275 0.000000000004 -730.681533452 16 7.277192320905e+02 -4.010761143151e+03 1.398438026860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.51322458e-02 5.44855600e-02 4.08098956e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000293765 0.023180131 -0.007864925 -0.001944809 -0.022948224 -0.008634510 -0.000280752 -0.001347056 -0.023029163 0.004622485 -0.000696355 -0.002786490 -0.005062418 0.000891107 -0.002486485 -0.003260301 -0.013480631 0.002473664 0.004868039 0.012578569 0.002749770 0.000735781 -0.002865679 0.000809495 -0.000364197 0.002733331 0.001228771 -0.003805546 -0.006274314 -0.000099398 0.005652678 0.007253585 0.000341261 0.003813558 -0.002017742 0.002814505 -0.003672946 0.002434118 0.003065539 0.000260458 -0.011294218 0.005073318 0.000483715 0.010543519 0.005225332 0.005865505 0.006268006 0.002896431 -0.006579121 -0.005509583 0.002303136 -0.000651388 -0.002581968 0.006316138 0.001225515 0.003508087 0.006656013 -0.002364522 -0.001689050 -0.001553936 0.000745646 0.000593685 -0.001222960 0.004609720 -0.000007838 0.002647564 -0.004667298 0.000314942 0.002691661 0.000984896 -0.004886924 0.002139593 -0.000431258 0.004993398 0.002382614 0.003019631 0.004724734 -0.005174456 -0.001110551 0.006201146 0.002341743 0.000772221 -0.002121015 0.000709077 -0.003520739 -0.004064907 -0.005302568 0.000503459 -0.006577770 0.002066405 -0.000529457 0.002115916 0.000955376 0.001293342 0.001361018 0.000067842 -0.001505113 -0.001332019 0.000199641 0.023180131 0.005786789 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -730.689042542571 -730.689079906417 -0.000037363846 -730.689079519686 0.000000386731 -730.689080078783 -0.000000559097 -730.689080088855 -0.000000010072 -730.689080093005 -0.000000004150 -730.689080093139 -0.000000000133 -730.689080093168 -0.000000000030 -730.689080093159 0.000000000009 -730.689080093 9 7.269405376802e+02 -3.986114681064e+03 1.386571925051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 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 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 -18.786109 -18.786100 -9.953561 -9.953551 -9.910045 -9.910033 -9.903616 -9.903611 -9.902221 -9.902204 -9.896010 -9.896003 -9.889889 -9.889879 -9.888804 -9.888794 -9.886962 -0.961837 -0.961585 -0.772500 -0.765585 -0.718002 -0.696019 -0.677810 -0.660474 -0.625823 -0.621311 -0.600725 -0.544782 -0.538253 -0.532924 -0.504695 -0.477363 -0.476629 -0.433965 -0.419907 -0.412868 -0.402786 -0.387503 -0.384947 -0.375524 -0.373140 -0.360617 -0.360334 -0.356105 -0.348302 -0.335892 -0.332206 -0.324573 -0.320021 -0.317763 -0.302028 -0.289767 -0.286308 -0.286012 -0.276419 -0.276056 -0.208838 -0.203088 -0.187286 -0.182847 -0.029595 -0.022635 -0.014977 -0.012966 0.031338 0.032423 0.095876 0.098220 0.103840 0.104508 0.111207 0.116919 0.135214 0.138813 0.148569 0.150539 0.150830 0.154664 0.162046 0.163645 0.172919 0.174469 0.177547 0.180364 0.183042 0.187802 0.208370 0.220983 0.239104 0.240218 0.243602 0.245822 0.248971 0.257350 0.268871 0.273677 0.292571 0.303136 0.312219 0.314776 0.317057 0.317758 0.333538 0.342004 0.357409 0.363031 0.366756 0.370279 0.373111 0.381169 0.385225 0.389111 0.398699 0.403936 0.410873 0.415898 0.420504 0.424971 0.426882 0.427416 0.447853 0.451713 0.455202 0.462078 0.466908 0.473923 0.521446 0.535359 0.542752 0.549616 0.550261 0.566803 0.567812 0.586787 0.597403 0.600598 0.635713 0.640493 0.649723 0.679396 0.705259 0.708862 0.715212 0.749409 0.751787 0.752730 0.775756 0.797019 0.819766 0.821789 0.876853 0.882805 0.922778 0.928437 0.933757 0.958564 0.962302 0.970836 0.992764 1.001819 1.006438 1.044875 1.054596 1.060086 1.067430 1.086062 1.089815 1.116327 1.127786 1.172881 1.174998 1.183401 1.199246 1.207569 1.238126 1.293833 1.300349 1.304559 1.315295 1.453278 1.469563 1.475967 1.749063 1.759650 22.279829 22.385493 22.557233 22.562475 22.594757 22.605662 22.622498 22.630369 22.672012 22.678057 22.703225 22.705096 22.711459 22.792490 22.818128 41.534991 41.540780 29.116902 29.116902 15.954816 15.955876 15.955016 15.955402 15.956135 15.956188 15.954131 15.955402 15.955097 15.955378 15.955688 15.955716 15.954590 15.955008 15.955816 2.565196 2.570613 1.547516 1.548040 1.468268 1.501798 1.581946 1.735269 1.560151 1.527249 1.566523 1.555467 1.667634 1.541710 1.483317 1.518515 1.521445 1.247468 1.216418 1.363453 1.379684 0.997530 0.957452 1.412905 1.235541 1.244014 1.078323 1.285404 1.189777 1.664434 1.477274 1.599437 1.758205 1.466371 1.472987 1.509159 1.571124 1.821485 1.400947 1.446434 1.208475 1.224118 1.582866 1.634265 1.443048 1.479239 1.580076 1.547680 1.459193 1.469736 1.438267 1.423956 1.471105 1.179766 1.360070 1.651953 1.066150 1.019570 1.165070 1.234332 1.276227 1.114024 1.401370 1.734168 1.357633 1.106916 1.228904 1.182852 1.711395 1.265222 1.824559 1.477251 1.232630 1.331886 1.333911 1.442526 1.171034 1.161186 1.384398 1.210038 1.324720 1.348053 1.438055 1.352443 1.310233 1.245022 1.823752 1.837195 1.810633 1.812229 2.024363 2.365124 1.846785 1.911339 2.038794 1.436134 1.928312 1.667011 1.762952 2.151981 1.749434 1.908496 1.755079 2.200025 1.709661 2.109498 1.775846 1.804631 2.184304 1.754611 1.840595 2.110830 2.437474 2.046734 2.031500 2.113295 1.804813 2.105891 2.554275 1.886188 3.608173 3.239752 1.897172 2.057883 2.101019 2.897980 2.227552 2.450800 2.572118 2.587716 2.504506 2.654765 2.313154 2.526307 3.032586 2.881906 2.751837 2.851502 2.974436 3.113049 3.014583 3.042217 2.950454 2.890842 2.877192 2.934304 2.601471 2.634000 2.896065 2.712747 2.668765 2.939824 2.712190 2.871579 2.860261 2.789064 2.665908 2.746940 2.983533 2.629005 2.754986 2.749225 2.695797 2.878791 2.906889 2.911208 5.078228 5.141354 57.412280 57.405624 57.409351 57.409598 57.414201 57.409345 57.398168 57.394525 57.405078 57.391497 57.378348 57.395519 57.397991 57.383283 57.386393 105.845138 105.844058 7.269405376802D+02 PT1982.400S 2018-02-23T03:44:13.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.439735 -0.436234 -0.704495 0.383986 0.364092 -0.038075 -0.052562 0.346708 0.354443 -0.387398 -0.365059 -0.428920 -0.433980 -0.244145 -0.249411 -0.875567 -0.878203 0.239904 0.245326 0.256962 0.271808 0.233146 0.232407 0.222879 0.222121 0.222975 0.240193 0.250532 0.225492 0.237517 0.250537 0.365951 0.366807 0.00000 -9.91003 -9.90362 -9.90361 -9.90222 -9.90220 -9.89601 -9.89600 -9.88989 -9.88988 -9.88880 -9.88879 -9.88696 -0.96184 -0.96158 -0.77250 -0.76559 -0.71800 -0.69602 -0.67781 -0.66047 -0.62582 -0.62131 -0.60073 -0.54478 -0.53825 -0.53292 -0.50470 -0.47736 -0.47663 -0.43396 -0.41991 -0.41287 -0.40279 -0.38750 -0.38495 -0.37552 -0.37314 -0.36062 -0.36033 -0.35610 -0.34830 -0.33589 -0.33221 -0.32457 -0.32002 -0.31776 -0.30203 -0.28977 -0.28631 -0.28601 -0.27642 -0.27606 -0.20884 -0.20309 -0.18729 -0.18285 -0.02960 -0.02263 -0.01498 -0.01297 0.03134 0.03242 0.09588 0.09822 0.10384 0.10451 0.11121 0.11692 0.13521 0.13881 0.14857 0.15054 0.15083 0.15466 0.16205 0.16364 0.17292 0.17447 0.17755 0.18036 0.18304 0.18780 0.20837 0.22098 0.23910 0.24022 0.24360 0.24582 0.24897 0.25735 0.26887 0.27368 0.29257 0.30314 0.31222 0.31478 0.31706 0.31776 0.33354 0.34200 0.35741 0.36303 0.36676 0.37028 0.37311 0.38117 0.38523 0.38911 0.39870 0.40394 0.41087 0.41590 0.42050 0.42497 0.42688 0.42742 0.44785 0.45171 0.45520 0.46208 0.46691 0.47392 0.52145 0.53536 0.54275 0.54962 0.55026 0.56680 0.56781 0.58679 0.59740 0.60060 0.63571 0.64049 0.64972 0.67940 0.70526 0.70886 0.71521 0.74941 0.75179 0.75273 0.77576 0.79702 0.81977 0.82179 0.87685 0.88280 0.92278 0.92844 0.93376 0.95856 0.96230 0.97084 0.99276 1.00182 1.00644 1.04487 1.05460 1.06009 1.06743 1.08606 1.08981 1.11633 1.12779 1.17288 1.17500 1.18340 1.19925 1.20757 1.23813 1.29383 1.30035 1.30456 1.31530 1.45328 1.46956 1.47597 1.74906 1.75965 22.27983 22.38549 22.55723 22.56247 22.59476 22.60566 22.62250 22.63037 22.67201 22.67806 22.70323 22.70510 22.71146 22.79249 22.81813 41.53499 41.54078 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 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0.80822 0.14285 0.13068 0.18734 1.17440 0.81406 0.75191 0.55190 0.88851 0.90078 0.81985 0.20717 0.07008 0.23460 1.17440 0.81406 0.75191 0.55190 0.88838 0.90067 0.82007 0.20723 0.07016 0.23444 1.17438 0.81416 0.75098 0.51692 0.87236 0.92413 0.81862 0.05164 0.14130 0.18600 1.17438 0.81416 0.75098 0.51692 0.87226 0.92399 0.81885 0.05195 0.14124 0.18584 1.17419 0.81432 0.71862 0.74930 0.90480 0.90798 0.91836 0.21709 0.23396 0.23194 1.17419 0.81432 0.71862 0.74931 0.90477 0.90788 0.91849 0.21694 0.23365 0.23244 0.51001 0.25577 0.50999 0.25581 0.51403 0.22519 0.51403 0.22525 0.51684 0.25566 0.51684 0.25568 0.51645 0.26306 0.51645 0.26303 0.50762 0.26442 0.50717 0.25778 0.50987 0.24159 0.50760 0.26420 0.50719 0.25800 0.50987 0.24158 0.48429 0.14871 0.48429 0.14869 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 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.448945 -0.448933 -0.680790 0.363504 0.363714 -0.027188 -0.027109 0.331492 0.331475 -0.365721 -0.365805 -0.413254 -0.413220 -0.250493 -0.250584 -0.870563 -0.870614 0.234222 0.234201 0.260780 0.260716 0.227493 0.227480 0.220488 0.220511 0.227965 0.235044 0.248542 0.228197 0.234813 0.248551 0.367005 0.367026 0.00000 1.20634988e-03 -1.08046955e-03 5.69164970e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0031 -0.0027 1.4467 1.4467 -80.7343 -88.5799 -103.6669 12.9305 -0.0023 0.0017 10.2594 2.4138 -12.6732 12.9305 -0.0023 0.0017 0.0440 -0.0492 -10.4758 0.0033 -0.0144 34.7040 -0.0532 0.0538 6.2643 -9.4274 -4269.3450 -1126.0353 -508.6903 107.6732 0.6739 -0.0943 -0.3276 0.5617 -0.4265 -861.4042 -838.4995 -299.4648 -0.1645 0.1737 -23.0447 0 -730.6890801 5.373E-9 3.252E-5 7.627612,1.79458,-9.422192,9.6135154,-0.0017419,0.0012737 C01 [X(C15H16O2)] 0.0012063 -0.0010805 0.569165 @ -0.000002494 -0.000031280 -0.000067979 0.000034103 0.000000154 -0.000029473 0.000010357 -0.000063852 -0.000067441 0.000060932 0.000064668 0.000027690 -0.000050569 0.000073162 0.000036034 -0.000053787 0.000014620 0.000016419 0.000046406 -0.000040928 -0.000088436 -0.000004499 -0.000094118 -0.000012423 -0.000019846 0.000096087 0.000025387 0.000010568 0.000069194 -0.000008119 -0.000007786 -0.000066319 0.000051983 -0.000006292 0.000024009 -0.000016758 0.000005236 -0.000028168 -0.000000499 0.000005806 -0.000044812 0.000002214 -0.000008565 0.000004005 -0.000025995 0.000042764 0.000040304 0.000008641 -0.000038659 -0.000034991 0.000003762 0.000000953 0.000018950 0.000018033 -0.000012023 -0.000016572 0.000060247 -0.000010163 -0.000019304 -0.000005197 0.000002085 0.000005200 -0.000015205 0.000012074 0.000025260 0.000004225 -0.000011231 -0.000017829 0.000002687 -0.000007949 0.000011099 -0.000005476 0.000006795 -0.000006489 -0.000000010 -0.000012406 -0.000008310 -0.000012775 -0.000005229 0.000013706 -0.000001781 -0.000012344 -0.000008439 0.000013969 0.000007923 0.000004195 -0.000011811 0.000009755 -0.000008937 0.000000659 0.000008457 0.000007764 0.000011438 -0.000013919 -0.000000821 0.000047307 0.000013548 0.000018794 0.000038685 212.15929999999992 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,3,8,9,4,5,6,7,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33OOCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s7;s4;s5;s8;s9;s10s12;s11s13;s8;s9;s3;s3;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000257453 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,3,8,9,4,5,6,7,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33OOCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s7;s4;s5;s8;s9;s10s12;s11s13;s8;s9;s3;s3;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7895.inp" -scrdir="/scratch/" chk=000257453-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 000257453 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /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| 0.000137 0.000040 0.052849 0.022078 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.213375e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1141.9131300876 202 472 202 61 61 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 33 33 33 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 0 212.15929999999992 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,3,8,9,4,5,6,7,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33OOCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s7;s4;s5;s8;s9;s10s12;s11s13;s8;s9;s3;s3;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.468325 0.000000 2.838012 2.838737 0.000000 2.412599 3.518183 1.527910 0.000000 3.518324 2.412466 1.527841 2.542657 0.000000 1.416840 4.850499 2.563598 1.418557 3.414962 0.000000 4.850395 1.416820 2.564008 3.414629 1.418497 4.507772 0.000000 2.471509 5.836160 3.886313 2.489531 4.673223 1.422704 5.609294 0.000000 5.836023 2.471517 3.886494 4.672937 2.489413 5.609425 1.422647 6.642288 0.000000 3.702665 3.407447 2.565632 1.415410 3.380834 2.427250 3.751601 2.842004 4.981769 0.000000 3.407873 3.702590 2.565101 3.381219 1.415449 3.752502 2.427218 4.982686 2.841883 4.426758 0.000000 3.741597 5.736400 4.373083 2.845239 5.150926 2.431330 5.790296 1.415040 6.834319 2.443563 5.723346 0.000000 5.736389 3.741624 4.372984 5.150849 2.845204 5.790713 2.431335 6.834642 1.415052 5.722663 2.443471 7.250949 0.000000 4.224693 4.669753 3.867716 2.462655 4.629486 2.808525 4.995189 2.460871 6.097901 1.412275 5.499028 1.412755 6.761295 0.000000 4.669991 4.224786 3.867406 4.629744 2.462772 4.995971 2.808639 6.098667 2.460916 5.498802 1.412292 6.761790 1.412760 6.507635 0.000000 2.926107 7.252310 5.115883 3.874580 5.821073 2.555340 6.874061 1.519558 7.803968 4.361453 5.836425 2.561588 7.784573 3.861161 6.879227 0.000000 7.252236 2.926172 5.116290 5.820856 3.874484 6.874261 2.555302 7.804063 1.519578 5.835578 4.361354 7.784350 2.561582 6.878553 3.861192 9.040640 0.000000 2.438396 3.816701 1.103315 2.157462 2.152825 2.683270 3.395849 4.086689 4.598420 3.413592 2.699714 4.845909 4.847908 4.588591 4.084722 5.087545 5.922578 0.000000 3.815498 2.440777 1.103377 2.153090 2.157794 3.395305 2.684972 4.598391 4.088125 2.701403 3.413147 4.848627 4.846701 4.086104 4.588705 5.922147 5.089447 1.790070 0.000000 4.569651 2.681503 2.745734 2.159753 3.407997 3.414660 3.400747 3.937189 4.640129 1.095291 4.662332 3.441859 5.610799 2.185351 5.627773 5.456551 5.277862 3.733200 2.493529 0.000000 2.682215 4.569609 2.744951 3.408611 2.159837 3.401914 3.414664 4.641356 3.937090 4.662661 1.095313 5.611802 3.441761 5.628322 2.185295 5.279053 5.456476 2.490981 3.732079 5.096732 0.000000 4.633965 6.719058 5.469834 3.941998 6.212206 3.425890 6.803131 2.169671 7.785989 3.438731 6.730537 1.096759 8.181787 2.179896 7.707674 2.761426 8.673029 5.921396 5.925217 4.352021 6.593603 0.000000 6.719085 4.633927 5.469738 6.212120 3.941965 6.803593 3.425838 7.786345 2.169617 6.729773 3.438699 8.181766 1.096761 7.707100 2.179943 8.673303 2.761283 5.924475 5.922226 6.592483 4.351990 9.066207 0.000000 5.319884 5.040697 4.743850 3.452520 5.432881 3.903789 5.570607 3.450314 6.609678 2.179374 6.388648 2.178387 7.398629 1.095264 7.307870 4.738503 7.184026 5.543690 4.794291 2.522974 6.617639 2.510994 8.293714 0.000000 5.041023 5.319962 4.743377 5.433238 3.452627 5.571559 3.903888 6.610685 3.450377 6.388554 2.179412 7.399365 2.178443 7.308053 1.095249 7.184987 4.738554 4.792467 5.543458 6.617191 2.522908 8.294585 2.511152 8.148865 0.000000 2.936737 7.742297 5.340720 4.250236 6.208512 2.902385 7.375717 2.197523 8.381718 4.891045 6.202689 3.307067 8.343379 4.524917 7.340674 1.109955 9.680577 5.103181 6.109140 5.966282 5.511440 3.536851 9.269113 5.426948 7.612896 0.000000 2.943867 7.437198 5.338250 4.249100 5.784253 2.903523 6.860622 2.194088 7.628866 4.884315 5.546550 3.297042 7.420766 4.514393 6.440551 1.109228 8.910573 5.276121 6.270187 5.955821 4.936315 3.524529 8.229675 5.414535 6.601117 1.793058 0.000000 4.011585 7.951114 6.014860 4.656864 6.719959 3.465784 7.668406 2.168250 8.579176 4.868346 6.799837 2.652912 8.612571 4.063034 7.787311 1.102525 9.730886 6.080571 6.750303 5.946629 6.309119 2.390135 9.470555 4.747594 8.101321 1.774339 1.776383 0.000000 7.742475 2.937660 5.341612 6.208932 4.250235 7.376353 2.902792 8.382413 2.197391 6.202899 4.890510 8.344033 3.306289 7.341107 4.524186 9.681072 1.109932 6.110252 5.105583 5.511502 5.965763 9.269756 3.535673 7.613252 5.426012 10.247638 9.631483 10.399322 0.000000 7.437200 2.943117 5.338413 5.783799 4.248932 6.860822 2.903063 7.629039 2.194259 5.545290 4.884690 7.420514 3.297821 6.439622 4.515221 8.910794 1.109247 6.270323 5.277764 4.934441 5.956242 8.229415 3.525433 6.599776 5.415595 9.631259 8.836785 9.496673 1.793063 0.000000 7.950731 4.011642 6.015125 6.719387 4.656740 7.668198 3.465724 8.578653 2.168240 6.798437 4.868187 8.611579 2.652837 7.785879 4.062970 9.730226 1.102521 6.750562 6.082400 6.307461 5.946477 9.469418 2.389903 8.099494 4.747559 10.398194 9.495737 10.420050 1.774419 1.776306 0.000000 0.989014 6.422355 3.822806 3.250057 4.457515 1.991181 5.780076 2.513377 6.697491 4.414403 4.195122 3.914914 6.491403 4.684194 5.352215 2.408249 8.122059 3.382215 4.780919 5.367442 3.364264 4.635025 7.419618 5.764414 5.573264 2.250284 2.308216 3.505680 8.662975 8.284532 8.774267 0.000000 6.421873 0.989024 3.823665 4.456457 3.250075 5.779198 1.991254 6.696135 2.513449 4.193034 4.414464 6.489456 3.915025 5.349881 4.684401 8.120689 2.408247 4.782691 3.385184 3.361870 5.367544 7.417421 4.635021 5.570517 5.764616 8.661701 8.283001 8.773000 2.252642 2.305787 3.505735 7.366387 0.000000 C15H16O2 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 0 212.15929999999992 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,3,8,9,4,5,6,7,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33OOCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s7;s4;s5;s8;s9;s10s12;s11s13;s8;s9;s3;s3;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8766855 0.2796720 0.2399692 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= 9045 NPrTT= 46158 LenC2= 8240 LenP2D= 27068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.66D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -730.379689840369 -730.477722314195 -0.098032473826 -730.667485409078 -0.189763094883 -730.679923226205 -0.012437817127 -730.688314019141 -0.008390792935 -730.688913907049 -0.000599887908 -730.688921535798 -0.000007628749 -730.688924880455 -0.000003344657 -730.689019991469 -0.000095111014 -730.689020221859 -0.000000230390 -730.689020249629 -0.000000027770 -730.689020376286 -0.000000126658 -730.689020389433 -0.000000013147 -730.689020389744 -0.000000000311 -730.689020389755 -0.000000000010 -730.689020389752 0.000000000003 -730.689020390 16 7.269408596813e+02 -3.986115229187e+03 1.386572219028e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389132. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.60D-15 1.00D-09 XBig12= 3.82D+02 9.29D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.60D-15 1.00D-09 XBig12= 8.54D+01 1.43D+00. 99 vectors produced by pass 2 Test12= 8.60D-15 1.00D-09 XBig12= 2.74D-01 6.05D-02. 99 vectors produced by pass 3 Test12= 8.60D-15 1.00D-09 XBig12= 4.93D-05 6.59D-04. 65 vectors produced by pass 4 Test12= 8.60D-15 1.00D-09 XBig12= 1.19D-08 8.86D-06. 6 vectors produced by pass 5 Test12= 8.60D-15 1.00D-09 XBig12= 6.59D-13 5.78D-08. 3 vectors produced by pass 6 Test12= 8.60D-15 1.00D-09 XBig12= 6.15D-16 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 470 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.534 -9.379 180.696 0.007 -0.003 111.182 322.304 -26.964 384.728 0.018 -0.004 204.973 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2169.800S 2018-02-23T03:53:21.000+01:00 -18.78610 -18.78609 -9.95355 -9.95354 -9.91004 -9.91003 -9.90362 -9.90361 -9.90222 -9.90220 -9.89601 -9.89600 -9.88989 -9.88988 -9.88880 -9.88879 -9.88695 -0.96183 -0.96158 -0.77249 -0.76558 -0.71800 -0.69602 -0.67781 -0.66047 -0.62582 -0.62131 -0.60072 -0.54478 -0.53825 -0.53292 -0.50469 -0.47736 -0.47662 -0.43396 -0.41990 -0.41286 -0.40278 -0.38750 -0.38495 -0.37552 -0.37314 -0.36062 -0.36033 -0.35611 -0.34830 -0.33589 -0.33220 -0.32457 -0.32002 -0.31776 -0.30203 -0.28976 -0.28630 -0.28601 -0.27642 -0.27605 -0.20884 -0.20309 -0.18728 -0.18284 -0.02959 -0.02263 -0.01498 -0.01296 0.03134 0.03243 0.09588 0.09822 0.10384 0.10451 0.11121 0.11692 0.13522 0.13882 0.14858 0.15054 0.15083 0.15467 0.16205 0.16367 0.17292 0.17448 0.17754 0.18036 0.18306 0.18781 0.20838 0.22099 0.23911 0.24023 0.24361 0.24583 0.24898 0.25743 0.26894 0.27368 0.29262 0.30314 0.31224 0.31479 0.31704 0.31775 0.33358 0.34202 0.35745 0.36304 0.36678 0.37028 0.37311 0.38118 0.38525 0.38912 0.39872 0.40395 0.41089 0.41589 0.42051 0.42499 0.42690 0.42743 0.44785 0.45174 0.45523 0.46211 0.46692 0.47392 0.52146 0.53538 0.54276 0.54962 0.55028 0.56683 0.56781 0.58681 0.59743 0.60062 0.63572 0.64050 0.64972 0.67941 0.70528 0.70888 0.71527 0.74942 0.75181 0.75275 0.77577 0.79701 0.81982 0.82178 0.87686 0.88280 0.92274 0.92844 0.93376 0.95856 0.96231 0.97083 0.99275 1.00183 1.00646 1.04487 1.05460 1.06009 1.06743 1.08606 1.08981 1.11635 1.12779 1.17289 1.17502 1.18342 1.19927 1.20759 1.23815 1.29383 1.30035 1.30456 1.31530 1.45328 1.46959 1.47597 1.74911 1.75970 22.27983 22.38550 22.55724 22.56248 22.59476 22.60567 22.62250 22.63037 22.67202 22.67806 22.70323 22.70510 22.71147 22.79249 22.81813 41.53500 41.54079 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 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.449014 -0.449000 -0.680626 0.363412 0.363624 -0.026910 -0.026836 0.331363 0.331348 -0.365710 -0.365791 -0.413242 -0.413209 -0.250520 -0.250612 -0.870548 -0.870602 0.234177 0.234156 0.260765 0.260699 0.227487 0.227472 0.220491 0.220514 0.227962 0.235034 0.248544 0.228194 0.234803 0.248553 0.366999 0.367020 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 O O C C C C C C C C C C C C C C C -0.082015 -0.081980 -0.212293 0.363412 0.363624 -0.026910 -0.026836 0.331363 0.331348 -0.104945 -0.105092 -0.185756 -0.185737 -0.030029 -0.030098 -0.159008 -0.159051 0.00000 9.92336805e-04 4.81233991e-04 -5.69354685e-01 2.01534379e+02 -9.37939494e+00 1.80695688e+02 6.78030855e-03 -3.49521107e-03 1.11182106e+02 -7.8501 -0.0004 0.0004 0.0008 4.3383 7.8971 21.3372 45.0593 45.1451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3215 45.0514 45.1399 108.9053 138.2031 155.9045 156.4078 174.8708 209.8246 224.6239 273.5133 281.5918 288.5575 294.2169 296.2950 308.9979 354.6543 455.2376 468.2564 469.9547 494.6484 512.0051 527.4700 537.0610 538.6310 550.6334 597.9923 664.2369 667.2436 728.0798 757.9746 778.6012 793.5027 812.6342 817.6032 894.3039 899.3048 909.4010 919.3691 942.0762 970.7319 972.8693 994.2704 1011.2654 1040.9329 1041.0564 1077.9876 1087.0077 1150.4576 1160.2311 1165.6306 1175.0977 1177.3150 1208.4289 1211.1244 1268.2034 1268.9881 1294.0516 1301.2194 1308.4996 1388.3069 1389.6077 1398.4928 1398.7692 1443.2243 1444.7913 1459.9547 1461.9600 1470.0360 1478.4825 1478.5940 1488.2829 1491.8740 1599.2482 1602.7748 1619.9624 1623.7554 2948.4169 2948.4908 3015.5074 3015.5358 3023.9728 3083.9966 3084.4715 3084.5364 3121.4738 3121.4948 3140.6338 3140.7035 3161.1640 3161.1992 3581.4358 3581.5553 4.2746 4.6507 4.2732 4.1648 3.9302 1.0728 1.0826 4.7733 2.5626 2.7354 4.9269 1.2440 1.3317 2.4678 3.2419 3.8534 2.6191 3.8809 2.6135 5.0288 5.5524 3.9226 4.4737 3.6908 3.9478 4.9945 5.3954 4.7202 4.7502 4.6379 1.9095 1.2510 2.5215 5.0077 3.7357 2.3618 2.1529 1.3309 1.5635 1.9506 1.3234 1.3455 1.7413 1.7998 1.5035 1.5036 1.9449 1.8549 1.2228 1.4799 2.1605 1.6429 1.2144 2.1947 2.2460 2.2405 1.9347 1.7844 1.4945 1.4533 3.3138 3.4747 1.4352 1.5000 2.3523 1.8995 2.4214 2.2170 1.1776 1.0487 1.0470 1.3536 1.3993 6.0573 6.0907 7.1645 6.7763 1.0403 1.0404 1.0977 1.0977 1.0588 1.1021 1.0941 1.0953 1.0870 1.0870 1.0912 1.0912 1.0989 1.0989 1.0654 1.0654 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