Gaussian 09 GINC-KIMIK2022 CBGUSER 000182877 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 352.20979999999975 0 1 AuxInfo=1/0/N:27,26,20,22,19,15,24,21,18,13,16,14,8,17,11,12,25,23,10,9,7,6,4,3,1,5,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:41OOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s1;s3s8s9;s2s8;s4s9;s11s12;s1;s8;;s5s16;s14s17;s14;s16s19;s15;s16;s2s6s21;s22;s5s7s24;s3;s4;s13;s15;s18;s19;s20;s21;s22;s24;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11298.inp" -scrdir="/scratch/" chk=000182877.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182877 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 16 16 16 16 16 16 16 12 12 12 12 12 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 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 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 0 0 0 0 0 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 11 12 13 14 14 15 15 16 16 16 17 18 19 19 20 21 21 22 22 24 24 26 26 26 27 27 27 9 14 11 23 10 26 12 27 17 25 23 25 10 11 15 10 12 13 13 28 18 19 21 29 17 20 22 18 30 20 31 32 23 33 24 34 25 35 36 37 38 39 40 41 1.404 1.3871 1.3509 1.4671 1.3562 1.454 1.3542 1.4528 1.3564 1.4576 1.1961 1.1966 1.4243 1.4219 1.4376 1.4077 1.4269 1.3986 1.4006 1.0913 1.3864 1.4225 1.3542 1.0959 1.4176 1.4166 1.4416 1.4088 1.0904 1.3802 1.0874 1.0925 1.4437 1.0916 1.3522 1.0937 1.4496 1.0923 1.0944 1.0955 1.0981 1.0941 1.0986 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 9 11 10 12 17 10 10 11 1 1 10 3 3 8 2 2 8 4 4 9 11 11 12 1 1 18 8 8 21 17 17 20 5 5 16 14 14 17 14 14 20 16 16 19 15 15 23 16 16 24 2 2 6 22 22 25 5 5 7 3 3 3 36 36 37 4 4 4 39 39 40 1 2 3 4 5 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 14 23 26 27 25 11 15 15 10 12 12 8 9 9 8 13 13 9 13 13 12 28 28 18 19 19 21 29 29 20 22 22 16 18 18 17 30 30 20 31 31 19 32 32 23 33 33 24 34 34 6 21 21 25 35 35 7 24 24 36 37 38 37 38 38 39 40 41 40 41 41 116.9234 121.509 120.6112 120.7283 121.1375 117.9047 123.4744 118.6209 120.2255 119.7774 119.8194 111.6429 127.9526 120.4019 121.2107 116.4669 122.3188 127.7687 111.7846 120.4427 119.0364 120.4004 120.5624 125.3556 111.8963 122.7476 120.5053 117.7711 121.7235 118.2364 118.2389 123.5246 121.8009 116.0238 122.1752 117.0666 123.0354 119.8975 118.8377 119.2092 121.953 120.9363 118.9729 120.0907 122.2671 122.5549 115.1779 120.4893 118.2041 121.3066 110.7323 115.8865 133.381 122.2599 122.7615 114.9786 111.3558 116.073 132.5712 108.9396 111.0628 101.3516 112.0046 111.3949 111.5824 109.0453 101.2911 111.1567 111.2618 112.0656 111.5094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 14 14 9 9 23 23 11 11 26 26 10 10 10 27 27 12 12 12 25 25 17 17 11 11 15 15 10 10 15 15 10 10 11 11 1 1 12 12 1 1 10 10 2 2 8 8 4 4 9 9 1 1 19 19 1 1 18 18 8 8 29 29 20 20 22 22 17 17 22 22 17 17 20 20 5 5 16 16 14 14 31 31 15 15 33 33 16 16 34 34 22 22 35 35 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 9 9 14 14 11 11 23 23 10 10 26 26 26 12 12 27 27 27 17 17 25 25 10 10 10 10 11 11 11 11 15 15 15 15 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 21 21 21 21 17 17 17 17 20 20 20 20 22 22 22 22 18 18 18 18 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 10 12 18 19 8 13 6 21 8 9 36 37 38 9 13 39 40 41 16 18 7 24 3 9 3 9 2 13 2 13 21 29 21 29 3 8 3 8 4 13 4 13 12 28 12 28 11 28 11 28 17 30 17 30 20 31 20 31 23 33 23 33 5 18 5 18 19 32 19 32 24 34 24 34 14 30 14 30 16 32 16 32 2 6 2 6 25 35 25 35 5 7 5 7 -92.3006 92.552 0.9101 -179.352 -0.1207 179.2059 -179.9148 -0.0381 176.1784 -3.2338 77.4976 -46.3263 -164.9696 3.0342 -176.2349 -77.3327 165.2721 46.7054 0.094 179.9781 -179.833 0.1038 -178.3594 1.1032 1.6114 -178.926 -179.7814 0.9319 0.2464 -179.0403 179.8151 -0.1128 -0.2143 179.8578 1.1762 -178.1903 176.3215 -3.045 -1.0251 178.1877 -176.1924 3.0204 179.7143 -0.5922 -0.9671 178.7264 178.3094 -1.3836 -1.0205 179.2865 179.6756 -0.5815 -0.0352 179.7077 -179.8078 0.2974 -0.062 -179.9568 0.0574 -179.8339 179.9825 0.0912 179.8391 -0.0379 -0.2344 179.8887 -0.0639 179.9489 -179.9863 0.0265 0.1729 -179.8203 -179.9047 0.1021 -179.7984 0.4501 0.0852 -179.6662 0.1118 -179.9011 -179.9964 -0.0093 0.0692 179.9105 179.968 -0.1907 0.0267 -179.9542 -179.9803 0.0389 -0.1641 179.7559 179.8181 -0.2618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 246 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 41 41 41 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= 18145 NPrTT= 95004 LenC2= 15024 LenP2D= 47168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.02D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00378 0.00996 0.01170 0.01331 0.01360 0.01512 0.01706 0.01758 0.01761 0.01832 0.01837 0.01863 0.01867 0.01912 0.01935 0.01980 0.01992 0.02013 0.02046 0.02052 0.02058 0.02062 0.02076 0.02082 0.02096 0.02117 0.02135 0.02154 0.02194 0.02245 0.02289 0.02398 0.02651 0.05166 0.09901 0.10028 0.10090 0.10686 0.10784 0.15530 0.15995 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16018 0.16056 0.16088 0.16247 0.16642 0.17230 0.22321 0.22485 0.22577 0.23552 0.23655 0.24434 0.24677 0.24730 0.24897 0.24925 0.24990 0.24992 0.24996 0.25004 0.25009 0.25284 0.26094 0.26368 0.28764 0.33642 0.33857 0.33911 0.34151 0.34202 0.34287 0.34386 0.34426 0.34532 0.34553 0.34623 0.34645 0.34713 0.34838 0.35113 0.35658 0.36564 0.37082 0.37532 0.38368 0.38723 0.39133 0.39215 0.39903 0.40931 0.41058 0.41659 0.42139 0.42719 0.44600 0.45318 0.45389 0.46692 0.48088 0.48282 0.48819 0.50683 0.51257 0.52041 0.53749 0.54283 0.62650 0.68057 0.97776 1.06589 RFO step: Lambda=-6.01654582D-07. 1 2 0.00085939 0.00000099 0.00000126 0.00000098 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.69715 2.67508 2.63640 2.77681 2.63279 2.79675 2.62859 2.79582 2.63531 2.77599 2.35005 2.34847 2.70325 2.69745 2.72640 2.67527 2.70775 2.65302 2.66624 2.06252 2.65872 2.68834 2.60557 2.06638 2.69991 2.69157 2.73262 2.66435 2.06446 2.64617 2.06628 2.07070 2.75840 2.06472 2.60360 2.07193 2.76249 2.06490 2.08222 2.08555 2.08047 2.08307 2.08018 2.08527 2.06453 2.12981 2.10664 2.11451 2.12771 2.06413 2.15133 2.06773 2.09279 2.09059 2.09980 2.00968 2.17891 2.09308 2.10838 2.04232 2.13214 2.17961 2.00816 2.09400 2.08123 2.11045 2.09148 2.15536 2.00041 2.12742 2.11233 2.06286 2.10798 2.06097 2.05853 2.16369 2.11551 2.03812 2.12955 2.05781 2.13634 2.08903 2.07891 2.07876 2.12551 2.11171 2.07846 2.09301 2.13695 2.12870 2.01754 2.11792 2.07259 2.09267 2.03446 2.01118 2.23755 2.13475 2.13223 2.01621 2.03704 2.01193 2.23421 1.93696 1.93594 1.82124 1.91779 1.92220 1.92800 1.93746 1.81809 1.93985 1.92086 1.91819 1.92748 -1.56536 1.57321 0.00708 -3.13451 -0.00259 3.11138 -3.13955 0.00091 2.58299 -0.61806 1.49827 -0.63882 -2.71504 0.56703 -2.63207 -1.49874 2.71771 0.64196 0.00062 -3.14093 -3.14090 0.00168 3.09703 0.01174 -0.04555 -3.13083 -3.13884 0.03183 0.00369 -3.10883 3.13932 0.00230 -0.00326 -3.14028 0.00056 3.08004 -3.13799 -0.05851 0.00605 -3.07540 -3.13858 0.06316 -3.14112 -0.00653 -0.02755 3.10703 -3.10724 0.04129 -0.02010 3.12842 -3.14148 -0.00024 0.00010 3.14134 3.14059 0.00040 -0.00099 -3.14118 0.00170 -3.13973 3.13860 -0.00283 3.14033 -0.00131 -0.00217 3.13938 0.00038 3.14157 -3.14025 0.00094 0.00135 -3.14008 -3.14121 0.00055 -3.14057 0.00136 0.00107 -3.14018 0.00074 -3.14045 3.14088 -0.00031 -0.00047 3.13983 3.14097 -0.00192 0.00105 -3.14115 -3.14071 0.00027 -0.00251 3.14020 3.13965 -0.00082 -0.00002 0.00000 0.00001 0.00009 0.00001 -0.00005 0.00005 -0.00002 0.00002 0.00009 -0.00003 -0.00003 0.00003 0.00001 -0.00001 -0.00009 0.00001 0.00002 0.00000 0.00000 -0.00005 -0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00007 0.00000 0.00001 0.00000 -0.00007 0.00000 0.00000 0.00002 -0.00002 -0.00003 -0.00002 0.00003 -0.00010 -0.00003 -0.00023 -0.00003 -0.00003 -0.00003 0.00003 0.00000 -0.00014 0.00014 0.00000 0.00010 -0.00014 0.00004 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00006 0.00000 0.00006 0.00002 -0.00003 0.00001 -0.00006 0.00001 0.00006 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00008 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00004 0.00000 0.00001 0.00000 0.00001 0.00005 -0.00003 0.00004 0.00003 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00004 -0.00003 -0.00001 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0.00002 0.00004 0.00002 -0.00006 -0.00002 -0.00010 0.00012 -0.00010 0.00023 -0.00014 0.00003 0.00005 -0.00008 0.00012 -0.00027 0.00015 0.00007 0.00012 -0.00019 -0.00042 -0.00013 0.00054 0.00010 -0.00023 0.00013 -0.00039 -0.00006 0.00045 0.00032 -0.00010 -0.00008 -0.00015 0.00011 -0.00010 0.00052 -0.00011 -0.00013 -0.00003 -0.00008 -0.00016 0.00074 0.00097 -0.00015 0.00021 0.00015 0.00052 0.00311 -0.00150 0.00019 -0.00046 -0.00125 -0.00122 -0.00100 0.00069 0.00026 0.00056 0.00040 0.00073 0.00038 0.00046 0.00214 -0.00124 -0.00058 0.00004 -0.00088 -0.00026 0.00049 0.00010 0.00078 0.00039 0.00005 -0.00064 -0.00026 -0.00094 0.00068 -0.00001 0.00044 -0.00024 -0.00039 0.00006 -0.00016 0.00029 -0.00042 -0.00050 -0.00005 -0.00012 0.00025 0.00032 -0.00015 -0.00008 0.00028 0.00012 -0.00010 -0.00026 -0.00019 -0.00022 0.00016 0.00013 -0.00122 -0.00108 -0.00051 -0.00038 0.00019 0.00011 0.00039 0.00031 -0.00006 -0.00002 -0.00026 -0.00023 -0.00023 -0.00042 -0.00002 -0.00021 -0.00011 0.00004 -0.00003 0.00012 -0.00008 -0.00011 -0.00004 -0.00007 0.00204 -0.00321 0.00191 -0.00333 -0.00072 -0.00053 -0.00052 -0.00034 0.00141 -0.00242 0.00124 -0.00259 0.00005 -0.00002 -0.00040 0.00140 0.00017 -0.00002 0.00007 -0.00004 -0.00026 0.00111 -0.00017 -0.00009 0.00004 0.00014 -0.00025 -0.00012 0.00007 0.00009 -0.00005 -0.00001 -0.00005 -0.00005 0.00016 -0.00001 0.00021 -0.00003 -0.00022 -0.00002 0.00004 -0.00001 -0.00001 0.00000 -0.00051 0.00001 0.00012 0.00000 -0.00044 0.00000 -0.00004 0.00005 -0.00004 -0.00007 -0.00006 0.00004 -0.00043 -0.00009 -0.00027 0.00010 -0.00012 0.00008 0.00000 -0.00008 -0.00012 0.00018 -0.00006 -0.00011 0.00004 0.00006 0.00012 0.00013 -0.00024 0.00020 -0.00021 0.00001 0.00014 -0.00001 -0.00014 -0.00011 -0.00001 0.00012 0.00017 0.00018 -0.00035 0.00007 -0.00005 -0.00002 0.00008 0.00008 -0.00016 0.00004 -0.00016 0.00011 -0.00009 0.00016 -0.00007 0.00003 0.00002 -0.00004 0.00014 -0.00037 0.00022 0.00013 0.00017 -0.00030 -0.00058 -0.00026 0.00083 0.00011 -0.00029 0.00018 -0.00050 -0.00015 0.00065 0.00033 -0.00012 -0.00008 -0.00011 0.00003 -0.00004 0.00049 -0.00012 -0.00014 -0.00006 -0.00010 -0.00007 0.00037 0.00062 -0.00016 0.00024 0.00024 0.00065 0.00323 -0.00164 0.00039 0.00021 -0.00163 -0.00164 -0.00149 -0.00076 -0.00091 0.00109 0.00099 0.00121 0.00037 0.00046 0.00214 -0.00123 -0.00012 0.00005 -0.00048 -0.00031 0.00045 0.00001 0.00079 0.00035 0.00005 -0.00058 -0.00031 -0.00094 0.00031 0.00012 0.00005 -0.00014 -0.00026 -0.00009 0.00000 0.00016 -0.00041 -0.00048 0.00001 -0.00006 0.00004 0.00011 -0.00010 -0.00003 0.00032 0.00021 -0.00010 -0.00021 -0.00023 -0.00025 0.00015 0.00013 -0.00122 -0.00106 -0.00057 -0.00041 0.00020 0.00010 0.00040 0.00030 -0.00005 -0.00002 -0.00026 -0.00023 -0.00022 -0.00044 -0.00001 -0.00022 -0.00012 -0.00001 -0.00003 0.00008 -0.00008 -0.00011 -0.00006 -0.00009 0.00213 -0.00342 0.00198 -0.00357 -0.00072 -0.00055 -0.00051 -0.00033 0.00141 -0.00241 0.00124 -0.00258 2.69720 2.67506 2.63600 2.77821 2.63296 2.79673 2.62865 2.79578 2.63505 2.77710 2.34989 2.34838 2.70329 2.69760 2.72615 2.67515 2.70782 2.65311 2.66620 2.06251 2.65867 2.68829 2.60573 2.06637 2.70012 2.69154 2.73241 2.66433 2.06450 2.64616 2.06627 2.07070 2.75788 2.06473 2.60372 2.07193 2.76205 2.06490 2.08218 2.08559 2.08043 2.08301 2.08012 2.08531 2.06410 2.12971 2.10637 2.11462 2.12759 2.06421 2.15132 2.06765 2.09267 2.09077 2.09974 2.00956 2.17896 2.09314 2.10850 2.04245 2.13191 2.17980 2.00795 2.09401 2.08138 2.11045 2.09134 2.15525 2.00040 2.12754 2.11250 2.06305 2.10763 2.06103 2.05848 2.16367 2.11559 2.03820 2.12939 2.05785 2.13619 2.08915 2.07882 2.07893 2.12543 2.11174 2.07848 2.09297 2.13709 2.12833 2.01776 2.11806 2.07276 2.09237 2.03388 2.01091 2.23837 2.13486 2.13193 2.01639 2.03654 2.01178 2.23486 1.93728 1.93582 1.82115 1.91768 1.92223 1.92796 1.93794 1.81797 1.93971 1.92080 1.91810 1.92741 -1.56499 1.57383 0.00692 -3.13427 -0.00235 3.11203 -3.13632 -0.00073 2.58339 -0.61785 1.49663 -0.64046 -2.71653 0.56628 -2.63298 -1.49766 2.71870 0.64317 0.00099 -3.14047 -3.13877 0.00045 3.09691 0.01179 -0.04603 -3.13114 -3.13839 0.03184 0.00448 -3.10848 3.13936 0.00171 -0.00357 -3.14123 0.00087 3.08016 -3.13794 -0.05865 0.00579 -3.07549 -3.13858 0.06332 -3.14153 -0.00701 -0.02754 3.10697 -3.10719 0.04140 -0.02020 3.12839 -3.14116 -0.00003 0.00000 3.14113 3.14036 0.00015 -0.00084 -3.14105 0.00048 -3.14079 3.13803 -0.00324 3.14053 -0.00121 -0.00177 3.13968 0.00033 3.14155 -3.14051 0.00071 0.00113 -3.14051 -3.14122 0.00033 -3.14069 0.00135 0.00104 -3.14010 0.00066 -3.14056 3.14083 -0.00039 0.00166 3.13641 -3.14024 -0.00548 0.00033 3.14149 -3.14122 -0.00006 -0.00110 3.13779 3.14089 -0.00340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000035 0.004564 0.000860 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.242409e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 11 12 13 14 14 15 15 16 16 16 17 18 19 19 20 21 21 22 22 24 24 26 26 26 27 27 27 9 14 11 23 10 26 12 27 17 25 23 25 10 11 15 10 12 13 13 28 18 19 21 29 17 20 22 18 30 20 31 32 23 33 24 34 25 35 36 37 38 39 40 41 1.4273 1.4156 1.3951 1.4694 1.3932 1.48 1.391 1.4795 1.3945 1.469 1.2436 1.2428 1.4305 1.4274 1.4427 1.4157 1.4329 1.4039 1.4109 1.0914 1.4069 1.4226 1.3788 1.0935 1.4287 1.4243 1.446 1.4099 1.0925 1.4003 1.0934 1.0958 1.4597 1.0926 1.3778 1.0964 1.4618 1.0927 1.1019 1.1036 1.1009 1.1023 1.1008 1.1035 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 9 11 10 12 17 10 10 11 1 1 10 3 3 8 2 2 8 4 4 9 11 11 12 1 1 18 8 8 21 17 17 20 5 5 16 14 14 17 14 14 20 16 16 19 15 15 23 16 16 24 2 2 6 22 22 25 5 5 7 3 3 3 36 36 37 4 4 4 39 39 40 1 2 3 4 5 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 14 23 26 27 25 11 15 15 10 12 12 8 9 9 8 13 13 9 13 13 12 28 28 18 19 19 21 29 29 20 22 22 16 18 18 17 30 30 20 31 31 19 32 32 23 33 33 24 34 34 6 21 21 25 35 35 7 24 24 36 37 38 37 38 38 39 40 41 40 41 41 118.2889 122.029 120.7015 121.1526 121.9089 118.266 123.2619 118.4721 119.9078 119.7821 120.3099 115.146 124.8424 119.9248 120.8012 117.0164 122.1626 124.8823 115.059 119.9774 119.2459 120.9199 119.833 123.4928 114.615 121.8922 121.0274 118.1934 120.7786 118.0846 117.9452 123.9701 121.21 116.7757 122.0143 117.9037 122.4035 119.6928 119.113 119.1044 121.7825 120.9922 119.0871 119.9206 122.4381 121.9654 115.5966 121.3481 118.7506 119.9013 116.566 115.2319 128.2021 122.3123 122.1676 115.5201 116.7137 115.2753 128.0109 110.9794 110.9209 104.3491 109.8812 110.1342 110.4661 111.008 104.1687 111.1451 110.0574 109.9045 110.4366 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 14 14 9 9 23 23 11 11 26 26 10 10 10 27 27 12 12 12 25 25 17 17 11 11 15 15 10 10 15 15 10 10 11 11 1 1 12 12 1 1 10 10 2 2 8 8 4 4 9 9 1 1 19 19 1 1 18 18 8 8 29 29 20 20 22 22 17 17 22 22 17 17 20 20 5 5 16 16 14 14 31 31 15 15 33 33 16 16 34 34 22 22 35 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 9 9 14 14 11 11 23 23 10 10 26 26 26 12 12 27 27 27 17 17 25 25 10 10 10 10 11 11 11 11 15 15 15 15 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 21 21 21 21 17 17 17 17 20 20 20 20 22 22 22 22 18 18 18 18 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 10 12 18 19 8 13 6 21 8 9 36 37 38 9 13 39 40 41 16 18 7 24 3 9 3 9 2 13 2 13 21 29 21 29 3 8 3 8 4 13 4 13 12 28 12 28 11 28 11 28 17 30 17 30 20 31 20 31 23 33 23 33 5 18 5 18 19 32 19 32 24 34 24 34 14 30 14 30 16 32 16 32 2 6 2 6 25 35 25 35 5 7 5 -89.6886 90.1381 0.4054 -179.594 -0.1485 178.2688 -179.8828 0.0521 147.9947 -35.4122 85.8444 -36.6017 -155.5603 32.4886 -150.8064 -85.8716 155.7133 36.7815 0.0355 -179.9619 -179.9605 0.0961 177.4466 0.6727 -2.6097 -179.3836 -179.8422 1.8235 0.2114 -178.1229 179.8697 0.1316 -0.1868 -179.9248 0.0322 176.4736 -179.7935 -3.3522 0.3467 -176.2074 -179.8274 3.6186 -179.9728 -0.3743 -1.5788 178.0198 -178.0315 2.3655 -1.1517 179.2453 -179.9937 -0.0136 0.0057 179.9857 179.9425 0.0231 -0.0569 -179.9763 0.0973 -179.8932 179.8286 -0.1619 179.9277 -0.075 -0.1243 179.873 0.0215 179.9986 -179.9231 0.054 0.0774 -179.9131 -179.978 0.0316 -179.9413 0.0781 0.0614 -179.9193 0.0421 -179.9347 179.9593 -0.0175 -0.0268 179.8991 -180.0358 -0.1099 0.0602 180.0253 -179.9494 0.0157 -0.1439 179.9203 179.8889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.20979999999975 AuxInfo=1/0/N:27,26,20,22,19,15,24,21,18,13,16,14,8,17,11,12,25,23,10,9,7,6,4,3,1,5,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:41OOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s1;s3s8s9;s2s8;s4s9;s11s12;s1;s8;;s5s16;s14s17;s14;s16s19;s15;s16;s2s6s21;s22;s5s7s24;s3;s4;s13;s15;s18;s19;s20;s21;s22;s24;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.555621 0.000000 2.952083 4.716535 0.000000 2.957381 4.616432 4.962446 0.000000 4.806205 7.538644 5.727324 5.779425 0.000000 7.593169 2.196686 6.169963 6.803979 9.199879 0.000000 7.002152 9.120737 7.673254 7.735502 2.196957 10.541445 0.000000 3.741375 2.416114 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3.593776 8.280800 1.427431 2.812917 2.453135 0.000000 2.474244 3.681950 3.778847 1.390988 5.514296 5.977351 7.636889 2.853378 1.432882 2.470795 2.428404 0.000000 3.762143 2.386791 4.243293 2.363899 6.160892 4.696496 8.093381 2.478327 2.462543 2.853367 1.403919 1.410914 0.000000 1.415592 6.383847 3.547939 3.569996 3.669275 8.466830 5.963950 4.558140 2.440502 3.302370 5.031796 3.317114 4.552311 0.000000 4.987930 2.830491 2.814906 5.680094 6.960038 3.659868 8.705610 1.442749 3.807147 2.528194 2.466307 4.294467 3.772029 5.696838 0.000000 4.238019 8.551534 5.767187 5.790333 2.459857 10.487912 4.149921 6.883375 5.131629 5.783255 7.331796 5.795789 6.876924 2.825935 7.835600 0.000000 3.741488 7.285239 4.984991 5.021025 1.394547 9.166380 3.592499 5.763142 4.277316 4.833800 6.138523 4.852502 5.763469 2.413291 6.704142 1.428731 0.000000 2.486257 6.075585 3.826447 3.865505 2.388337 8.052620 4.698944 4.470984 2.869621 3.494037 4.850063 3.516121 4.473150 1.406934 5.525812 2.482923 1.409914 0.000000 2.388580 7.776442 4.550465 4.558658 4.212640 9.863989 6.345689 5.884574 3.702693 4.548344 6.408911 4.555719 5.872724 1.422608 6.969615 2.458348 2.818609 2.473493 0.000000 3.681958 8.738134 5.555950 5.567268 3.736607 10.774164 5.571205 6.905845 4.870929 5.635880 7.418259 5.643758 6.894358 2.433731 7.923571 1.424316 2.446624 2.847358 1.400291 0.000000 6.205965 2.473565 4.193298 6.433478 7.850256 2.433603 9.413949 2.456293 4.919557 3.779600 2.834904 5.105062 4.237790 6.909598 1.378808 8.976749 7.758619 6.618392 8.233049 9.159447 0.000000 5.683544 9.748002 7.056533 7.078561 2.830277 11.602503 3.657584 8.163492 6.536619 7.130607 8.593406 7.141980 8.156652 4.270271 9.041012 1.446043 2.463470 3.776192 3.805322 2.534046 10.134577 0.000000 6.561863 1.469423 5.112814 6.112712 8.111913 1.243593 9.620531 2.905430 5.162639 4.335256 2.505999 4.932865 3.760203 7.288695 2.488145 9.378258 8.092753 6.934430 8.673823 9.608188 1.459680 10.534671 0.000000 6.483647 9.836720 7.576799 7.606741 2.475625 11.548263 2.432892 8.451178 7.110922 7.596593 8.810348 7.611041 8.448887 5.084611 9.240641 2.462156 2.833638 4.242766 4.919933 3.783279 10.214982 1.377765 10.560365 0.000000 6.213976 8.767935 7.030051 7.071410 1.468993 10.364099 1.242757 7.586568 6.555605 6.929929 7.861999 6.949585 7.591299 4.915931 8.317424 2.911455 2.503664 3.762104 5.165082 4.334762 9.171115 2.487655 9.442960 1.461848 0.000000 2.839688 6.120420 1.479975 5.430508 6.229930 7.693249 8.364755 3.700041 3.050737 2.497370 4.901724 4.448354 5.214148 3.498419 4.167667 5.699554 5.266709 4.217736 4.080278 5.160520 5.535074 7.003826 6.461215 7.753283 7.478599 0.000000 2.831808 6.058161 5.422108 1.479483 6.224903 8.358936 8.361280 5.218594 3.054421 4.438831 4.885455 2.500588 3.694084 3.480287 6.643709 5.670465 5.252373 4.211271 4.044606 5.122115 7.542780 6.971672 7.365976 7.729110 7.468043 5.464366 0.000000 4.641481 2.616502 5.334479 2.562648 6.737766 4.790909 8.539120 3.467255 3.451823 3.944703 2.176448 2.171188 1.091437 5.367636 4.641810 7.549579 6.434379 5.231724 6.640161 7.610859 4.867517 8.773766 4.085141 9.005953 8.111897 6.283128 3.948472 0.000000 5.118589 3.923624 2.464935 6.324261 7.071295 4.576425 8.804126 2.183556 4.159899 2.753771 3.448299 4.937960 4.653831 5.759588 1.093481 7.790533 6.761318 5.659513 6.915408 7.831719 2.154033 8.966084 3.481455 9.209413 8.372987 3.698180 7.135480 5.600177 0.000000 2.785523 5.117897 3.581878 3.632087 2.596238 7.042856 4.769875 3.711654 2.588875 3.019911 3.980869 3.049141 3.723041 2.195510 4.751750 3.464601 2.169631 1.092466 3.473780 3.939680 5.730485 4.632983 5.960847 4.854399 4.064945 4.340337 4.348195 4.478808 5.020472 0.000000 2.565595 8.188865 4.805172 4.800967 5.305147 10.296838 7.431672 6.247377 3.990884 4.857668 6.796892 4.859805 6.231715 2.175460 7.333739 3.459251 3.911553 3.449654 1.093430 2.183868 8.627531 4.712365 9.092496 5.910947 6.241523 4.049529 4.006758 6.996456 7.243998 4.362307 0.000000 4.553836 9.791662 6.438883 6.442983 4.630354 11.838287 6.226206 7.918064 5.833565 6.605549 8.455694 6.610128 7.903526 3.431013 8.918500 2.178725 3.440170 3.943120 2.166157 1.095768 10.181879 2.775546 10.662242 4.145178 4.986278 5.863927 5.818316 8.603732 8.772762 5.035412 2.522847 0.000000 7.144726 3.449822 4.871533 7.520123 8.605428 2.700815 10.046714 3.460422 5.914812 4.688661 3.926804 6.182294 5.329044 7.813128 2.165636 9.782037 8.574990 7.498118 9.102021 9.992109 1.092602 10.892625 2.168524 10.927194 9.866562 6.157847 8.607217 5.931878 2.516829 6.626110 9.493575 10.998926 0.000000 6.304760 10.715287 7.788676 7.803202 3.926596 12.607788 4.568948 9.051242 7.300948 7.936819 9.517748 7.944872 9.040762 4.925665 9.938733 2.195083 3.453794 4.668547 4.170270 2.777993 11.079993 1.096418 11.516163 2.146268 3.478421 7.558658 7.518613 9.661652 9.813333 5.602879 4.903837 2.568632 11.835034 0.000000 7.566159 10.840703 8.615848 8.643966 3.450995 12.495026 2.697926 9.500082 8.202800 8.670079 9.851822 8.683410 9.497088 6.161897 10.247664 3.466853 3.925553 5.333997 5.915408 4.695322 11.192886 2.166852 11.537531 1.092696 2.169644 8.775543 8.748918 10.023221 10.196392 5.917536 6.864105 4.884769 11.872305 2.506216 0.000000 2.541428 6.736720 2.138258 5.411040 5.569399 8.434676 7.702343 4.342662 3.193327 3.000215 5.444859 4.611860 5.570310 2.814932 4.952406 4.748211 4.499284 3.621157 3.155809 4.142817 6.330590 6.025650 7.192408 6.859041 6.731398 1.101866 5.302914 6.614187 4.525139 3.996517 3.178450 4.802871 6.991533 6.518563 7.863668 0.000000 2.742959 6.121272 2.138871 5.113471 6.891947 7.787967 9.112459 3.854943 2.971426 2.683125 4.888462 4.233255 5.052436 3.745198 4.471507 6.218560 5.838318 4.686086 4.265142 5.510369 5.779939 7.587922 6.574615 8.423592 8.186557 1.103623 4.989602 6.064648 4.158886 4.818170 4.005783 6.161022 6.464197 8.096872 9.467561 1.805318 0.000000 3.935231 6.713354 2.051826 6.503460 6.940417 8.034518 8.957773 4.292978 4.087302 3.312269 5.612164 5.464961 6.106455 4.491768 4.415172 6.435049 6.052774 5.118472 4.959007 5.921708 5.734448 7.648805 6.836270 8.367964 8.113012 1.100935 6.550317 7.185292 3.703426 5.219936 4.895358 6.544804 6.181245 8.161745 9.344533 1.805907 1.810997 0.000000 2.561346 6.675385 5.416422 2.138524 5.537497 8.978008 7.665831 5.578771 3.208544 4.611675 5.425701 3.004948 4.325679 2.805011 6.982543 4.707381 4.466691 3.602622 3.135017 4.106577 7.985647 5.977714 7.931584 6.811660 6.692215 5.339454 1.102315 4.692001 7.364489 3.986557 3.167590 4.764285 9.029885 6.467460 7.812984 4.959801 5.003208 6.427813 0.000000 3.929108 6.630002 6.493109 2.048872 6.960122 8.909687 8.982526 6.106605 4.090275 5.453482 5.588828 3.311474 4.285441 4.484642 7.536299 6.422746 6.058954 5.129647 4.930989 5.893869 8.333988 7.634147 8.007650 8.365359 8.127971 6.544204 1.100784 4.273608 8.101079 5.246232 4.852634 6.505808 9.412480 8.135697 9.339356 6.388556 6.017014 7.623063 1.805305 0.000000 2.696703 6.100161 5.093259 2.141114 6.857176 8.343274 9.081111 5.066007 2.962060 4.219268 4.896375 2.694223 3.872797 3.686679 6.425961 6.149934 5.789659 4.647222 4.182024 5.427206 7.378150 7.517338 7.314360 8.364604 8.145094 4.957405 1.103477 4.261056 6.840284 4.801530 3.910860 6.068977 8.407120 8.016386 9.406331 4.917170 4.304258 5.997333 1.805823 1.810429 0.000000 0.2919105 0.1062674 0.0957572 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= 289 289 289 289 289 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 18145 NPrTT= 95004 LenC2= 14934 LenP2D= 46613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.10D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 287 287 287 287 287 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1295.00449238959 -1294.79978496589 0.204707423700 -1295.26318359655 -0.463398630658 -1295.25204181100 0.011141785556 -1295.34388620759 -0.091844396598 -1295.42441067507 -0.080524467477 -1295.42581447289 -0.001403797819 -1295.42630874221 -0.000494269320 -1295.42636395908 -0.000055216868 -1295.42637351491 -0.000009555835 -1295.42638233538 -0.000008820464 -1295.42638842505 -0.000006089676 -1295.42638372314 0.000004701909 -1295.42638935441 -0.000005631264 -1295.42638958887 -0.000000234468 -1295.42638959066 -0.000000001789 -1295.42638959081 -0.000000000143 -1295.42638959078 0.000000000023 -1295.42638959087 -0.000000000089 -1295.42638959 19 1.291145025994e+03 -7.798693943860e+03 2.826254816409e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 939524096 MDV= 939341219 LenX= 939341219 LenY= 939251974 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.70295024e+00 3.42970948e+00 1.66774522e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 8 8 8 6 6 6 6 6 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 0.001393593 0.005620806 0.000959205 0.005843098 -0.004415624 -0.002852349 -0.002766472 0.000953724 0.013351789 -0.006377865 0.005575242 -0.011728137 0.002989886 -0.001789619 -0.000898763 0.064416670 -0.048629066 -0.016479793 -0.021312376 -0.076267083 -0.009387326 -0.000337427 -0.000258598 -0.006312935 0.012856605 -0.003342783 -0.003374956 0.013195108 -0.009318941 -0.014040512 -0.016594095 0.012729683 0.000222175 0.015034735 -0.012385580 0.006555197 0.004855451 -0.005020284 0.004033766 -0.010071826 0.019555251 0.004891730 -0.019540954 0.014974595 0.008168468 -0.004392734 0.002533588 0.001000240 0.011061462 0.013176811 0.000731119 -0.000519879 -0.006948902 -0.001436343 0.004953143 -0.000231959 -0.000842941 -0.011672545 0.002198673 0.002092875 0.020482122 -0.016096429 0.002460929 0.006078529 0.021656046 0.002763431 -0.040972972 0.031380059 0.006407765 -0.014361994 -0.022655405 -0.001800367 0.013089902 0.046205879 0.005694182 0.004879443 0.001378599 0.014520566 0.000524321 0.006899801 -0.014670277 -0.000820574 0.000930340 0.000217377 0.001387206 -0.001013685 -0.001620286 0.000739799 -0.001141573 -0.000128622 0.001999621 0.003232352 0.000275443 -0.001913508 0.001384287 0.000513725 0.000152802 -0.000184398 0.001168403 -0.002017028 0.000001698 0.000303268 -0.000680353 0.000339935 0.000184912 -0.006919904 0.001762257 0.002228830 -0.001699193 0.003173025 0.002215739 -0.006347560 0.003788200 0.003403936 -0.007589815 0.001951983 0.000650437 -0.006767881 0.004260674 0.000413674 -0.002256544 0.004036422 0.000144423 0.076267083 0.014191864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1295.45431818397 -1295.45435118579 -0.000033001819 -1295.45433789239 0.000013293393 -1295.45435359630 -0.000015703908 -1295.45463339451 -0.000279798212 -1295.45463877425 -0.000005379734 -1295.45463603958 0.000002734670 -1295.45463921188 -0.000003172304 -1295.45463932757 -0.000000115689 -1295.45463932828 -0.000000000710 -1295.45463932870 -0.000000000419 -1295.45463932868 0.000000000017 -1295.45463932875 -0.000000000063 -1295.45463933 13 1.289538220223e+03 -7.720851543795e+03 2.788446356635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 939524096 MDV= 939341219 LenX= 939341219 LenY= 939251974 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13227 0.85940 0.93507 0.93624 0.96576 1.17355 1.30818 0.17795 0.37459 0.45130 1.13240 0.85924 0.95384 0.90241 1.08550 1.12580 1.20569 0.27405 0.32637 0.37883 1.13229 0.85942 0.94019 0.90229 1.29088 1.11116 1.03547 0.44272 0.31300 0.24875 1.13231 0.85939 0.94360 0.89993 1.22552 1.06314 1.14421 0.38553 0.25369 0.35000 1.13240 0.85924 0.95436 0.90127 1.14301 1.05044 1.22310 0.32133 0.20979 0.45266 1.13255 0.85911 0.98074 0.85387 1.05079 1.04485 1.27439 0.28607 0.31326 0.39714 1.13255 0.85911 0.98148 0.85366 1.28922 1.05237 1.02734 0.42228 0.20451 0.36276 1.17420 0.81390 0.74329 0.46107 0.87752 0.87621 0.90641 0.00790 0.07930 -0.20317 1.17426 0.81397 0.74631 0.37084 0.80273 0.86104 0.91749 0.13334 0.15848 0.05682 1.17440 0.81377 0.76617 0.35531 0.88712 0.87543 0.77822 0.04678 0.13391 0.03393 1.17441 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0.78078 0.86734 0.09573 0.11981 0.17587 1.17435 0.81417 0.75350 0.52656 0.92157 0.91301 0.79386 0.16649 0.00290 0.23764 1.17463 0.81392 0.80234 0.25684 0.79884 0.87705 0.76787 0.17056 0.05346 0.16556 1.17438 0.81426 0.75054 0.69455 0.95183 0.74665 0.92475 0.18109 0.09154 0.16964 1.17438 0.81427 0.75039 0.69449 0.92621 0.71355 0.98522 0.16971 0.07842 0.19558 0.50408 0.20148 0.51046 0.20891 0.50420 0.19349 0.51076 0.22340 0.51370 0.24153 0.50853 0.23825 0.51312 0.23940 0.50820 0.23593 0.51354 0.23977 0.51145 0.25775 0.51301 0.24800 0.51381 0.24311 0.51281 0.24494 0.51168 0.25897 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O O C C C C C 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 -0.314307 -0.244120 -0.276195 -0.257322 -0.247613 -0.192790 -0.185264 0.263376 -0.035270 0.134952 0.207479 0.291924 -0.558063 0.390325 -0.240146 0.382598 0.192546 -0.437896 -0.441611 -0.376606 -0.314647 -0.248370 0.117866 -0.304059 0.118914 -0.499230 -0.502202 0.294444 0.280629 0.302305 0.265839 0.244767 0.253217 0.247477 0.255872 0.246697 0.230807 0.238990 0.243081 0.242252 0.229353 0.00000 -2.06263776e+00 4.10507525e+00 1.62494122e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2427 10.4341 4.1302 12.3860 -169.3664 -164.9694 -148.8766 -1.8799 10.4292 -6.9542 -8.2956 -3.8986 12.1942 -1.8799 10.4292 -6.9542 -417.7826 129.8310 41.9237 -16.3574 173.3995 121.9725 -8.1447 22.7329 25.8366 -30.2365 -11068.3882 -3127.2589 -1601.5293 689.8667 506.6601 76.8220 -52.7227 281.0441 34.4974 -2795.1344 -2062.4612 -679.4143 -204.2264 129.6709 96.6024 0 -1295.4546393 5.356E-9 5.438E-5 -6.1675711,-2.8985093,9.0660804,-1.3976377,7.7538807,-5.1702573 C01 [X(C20H14O7)] -2.0626378 4.1050752 1.6249412 @ 0.000066488 0.000070885 0.000068756 -0.000015235 0.000038650 -0.000107369 -0.000018253 -0.000007693 0.000098360 0.000010680 0.000040253 -0.000066559 0.000108793 -0.000026866 0.000011579 0.000012435 0.000092111 -0.000030083 0.000063897 0.000015444 0.000063845 0.000025534 -0.000019965 0.000013757 -0.000075140 -0.000052190 -0.000018943 -0.000027517 0.000083215 -0.000071006 0.000043691 0.000033896 0.000022236 0.000041393 -0.000018915 0.000040244 -0.000012701 -0.000002201 0.000004648 -0.000063393 -0.000100706 0.000044149 -0.000022701 0.000004566 0.000007621 -0.000052129 0.000013201 0.000014864 0.000030607 0.000029857 0.000010289 0.000012788 0.000026920 0.000002375 0.000067872 0.000026498 -0.000015421 -0.000010066 -0.000023105 -0.000009917 0.000050434 0.000042694 -0.000103025 0.000013886 0.000020637 0.000005518 -0.000048574 -0.000207899 0.000196788 0.000096844 -0.000063901 0.000032006 -0.000238352 0.000026581 -0.000141055 -0.000038447 -0.000083602 -0.000047975 -0.000075460 -0.000113758 -0.000003669 -0.000001284 0.000011679 0.000003692 0.000005148 -0.000007743 -0.000004430 0.000018040 -0.000002639 -0.000007822 -0.000029054 -0.000003156 0.000002249 0.000006638 0.000007495 -0.000001308 0.000001594 0.000016615 0.000015942 -0.000003539 -0.000008910 -0.000012891 -0.000007202 0.000009812 0.000005691 -0.000001789 0.000023506 -0.000021275 0.000010161 0.000021173 -0.000006004 0.000002448 0.000010908 -0.000016551 0.000023726 0.000046756 -0.000010817 0.000007117 0.000007883 0.000026624 0.000020622 0.000022015 0.000004889 352.20979999999975 AuxInfo=1/0/N:27,26,20,22,19,15,24,21,18,13,16,14,8,17,11,12,25,23,10,9,7,6,4,3,1,5,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:41OOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s1;s3s8s9;s2s8;s4s9;s11s12;s1;s8;;s5s16;s14s17;s14;s16s19;s15;s16;s2s6s21;s22;s5s7s24;s3;s4;s13;s15;s18;s19;s20;s21;s22;s24;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000182877 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H14O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 352.20979999999975 0 1 AuxInfo=1/0/N:27,26,20,22,19,15,24,21,18,13,16,14,8,17,11,12,25,23,10,9,7,6,4,3,1,5,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:41OOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s1;s3s8s9;s2s8;s4s9;s11s12;s1;s8;;s5s16;s14s17;s14;s16s19;s15;s16;s2s6s21;s22;s5s7s24;s3;s4;s13;s15;s18;s19;s20;s21;s22;s24;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12110.inp" -scrdir="/scratch/" chk=000182877-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 000182877 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 16 16 16 16 16 16 16 12 12 12 12 12 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 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 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 0 0 0 0 0 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000249 0.000068 0.070468 0.026927 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.906438e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2347.4122831545 298 704 298 95 95 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.20979999999975 AuxInfo=1/0/N:27,26,20,22,19,15,24,21,18,13,16,14,8,17,11,12,25,23,10,9,7,6,4,3,1,5,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:41OOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s1;s3s8s9;s2s8;s4s9;s11s12;s1;s8;;s5s16;s14s17;s14;s16s19;s15;s16;s2s6s21;s22;s5s7s24;s3;s4;s13;s15;s18;s19;s20;s21;s22;s24;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.633145 0.000000 2.924814 4.837335 0.000000 2.938942 4.749055 4.988091 0.000000 4.873586 7.390213 5.693651 5.738749 0.000000 7.755109 2.310893 6.347713 7.056459 9.082305 0.000000 7.184878 9.028669 7.757833 7.804748 2.311651 10.436921 0.000000 3.768385 2.454265 2.383509 4.241126 6.154151 4.144485 8.084052 0.000000 1.427273 4.207494 2.489764 2.503538 5.108591 6.342414 7.346671 2.463951 0.000000 2.460943 3.740490 1.393212 3.774288 5.492112 5.572520 7.615049 1.430500 1.415692 0.000000 4.239036 1.395125 3.690670 3.658949 6.427567 3.593776 8.280800 1.427432 2.812918 2.453136 0.000000 2.474245 3.681950 3.778847 1.390988 5.514296 5.977351 7.636889 2.853378 1.432882 2.470795 2.428404 0.000000 3.762144 2.386791 4.243293 2.363899 6.160893 4.696496 8.093382 2.478327 2.462544 2.853367 1.403919 1.410914 0.000000 1.415591 6.383846 3.547939 3.569996 3.669274 8.466830 5.963951 4.558140 2.440501 3.302370 5.031795 3.317113 4.552311 0.000000 4.987931 2.830491 2.814905 5.680094 6.960039 3.659869 8.705611 1.442749 3.807147 2.528193 2.466308 4.294466 3.772029 5.696838 0.000000 4.238018 8.551534 5.767187 5.790332 2.459856 10.487911 4.149922 6.883375 5.131628 5.783256 7.331796 5.795789 6.876924 2.825935 7.835600 0.000000 3.741488 7.285239 4.984992 5.021025 1.394546 9.166381 3.592499 5.763142 4.277315 4.833801 6.138524 4.852503 5.763470 2.413291 6.704143 1.428730 0.000000 2.486257 6.075585 3.826447 3.865505 2.388336 8.052620 4.698944 4.470984 2.869621 3.494038 4.850063 3.516121 4.473151 1.406935 5.525811 2.482923 1.409915 0.000000 2.388579 7.776442 4.550465 4.558657 4.212640 9.863990 6.345690 5.884574 3.702692 4.548344 6.408910 4.555719 5.872724 1.422608 6.969614 2.458348 2.818609 2.473494 0.000000 3.681958 8.738135 5.555951 5.567268 3.736607 10.774165 5.571206 6.905845 4.870929 5.635881 7.418260 5.643759 6.894358 2.433731 7.923571 1.424316 2.446624 2.847359 1.400292 0.000000 6.205965 2.473565 4.193297 6.433477 7.850255 2.433603 9.413949 2.456292 4.919557 3.779599 2.834904 5.105061 4.237790 6.909597 1.378808 8.976749 7.758619 6.618391 8.233048 9.159447 0.000000 5.683544 9.748002 7.056533 7.078561 2.830276 11.602503 3.657584 8.163492 6.536619 7.130607 8.593406 7.141981 8.156652 4.270271 9.041012 1.446043 2.463470 3.776192 3.805323 2.534046 10.134577 0.000000 6.561863 1.469423 5.112813 6.112712 8.111913 1.243594 9.620532 2.905430 5.162639 4.335256 2.506000 4.932865 3.760204 7.288694 2.488146 9.378257 8.092754 6.934430 8.673823 9.608188 1.459680 10.534671 0.000000 6.483647 9.836721 7.576799 7.606741 2.475625 11.548263 2.432892 8.451178 7.110921 7.596594 8.810347 7.611041 8.448888 5.084612 9.240642 2.462157 2.833638 4.242767 4.919933 3.783279 10.214982 1.377765 10.560366 0.000000 6.213976 8.767935 7.030051 7.071409 1.468993 10.364100 1.242758 7.586568 6.555604 6.929929 7.861999 6.949585 7.591300 4.915930 8.317425 2.911455 2.503664 3.762103 5.165082 4.334762 9.171115 2.487654 9.442960 1.461848 0.000000 2.839688 6.120420 1.479975 5.430508 6.229929 7.693249 8.364755 3.700040 3.050737 2.497369 4.901724 4.448353 5.214148 3.498418 4.167666 5.699553 5.266709 4.217736 4.080277 5.160520 5.535073 7.003825 6.461214 7.753283 7.478599 0.000000 2.831808 6.058162 5.422108 1.479483 6.224903 8.358937 8.361281 5.218594 3.054421 4.438831 4.885455 2.500589 3.694084 3.480287 6.643709 5.670465 5.252373 4.211271 4.044605 5.122115 7.542780 6.971673 7.365976 7.729110 7.468043 5.464366 0.000000 4.641481 2.616502 5.334478 2.562648 6.737766 4.790909 8.539119 3.467255 3.451823 3.944703 2.176447 2.171187 1.091436 5.367635 4.641810 7.549578 6.434379 5.231724 6.640161 7.610859 4.867517 8.773765 4.085141 9.005953 8.111896 6.283127 3.948472 0.000000 5.118590 3.923624 2.464935 6.324261 7.071295 4.576425 8.804126 2.183556 4.159899 2.753771 3.448299 4.937960 4.653831 5.759588 1.093480 7.790533 6.761318 5.659513 6.915408 7.831720 2.154033 8.966084 3.481455 9.209413 8.372987 3.698180 7.135480 5.600177 0.000000 2.785524 5.117897 3.581879 3.632087 2.596238 7.042856 4.769875 3.711655 2.588875 3.019913 3.980869 3.049141 3.723042 2.195510 4.751751 3.464600 2.169631 1.092465 3.473780 3.939681 5.730485 4.632983 5.960847 4.854399 4.064945 4.340338 4.348196 4.478808 5.020473 0.000000 2.565595 8.188866 4.805172 4.800967 5.305147 10.296839 7.431673 6.247377 3.990884 4.857668 6.796892 4.859806 6.231715 2.175461 7.333739 3.459251 3.911553 3.449654 1.093430 2.183867 8.627530 4.712366 9.092496 5.910947 6.241522 4.049529 4.006759 6.996456 7.243998 4.362307 0.000000 4.553835 9.791663 6.438884 6.442983 4.630354 11.838287 6.226207 7.918064 5.833565 6.605550 8.455695 6.610129 7.903527 3.431014 8.918500 2.178725 3.440170 3.943121 2.166157 1.095768 10.181879 2.775547 10.662243 4.145179 4.986278 5.863927 5.818316 8.603732 8.772762 5.035412 2.522847 0.000000 7.144726 3.449822 4.871532 7.520123 8.605428 2.700815 10.046715 3.460421 5.914811 4.688660 3.926803 6.182293 5.329044 7.813127 2.165636 9.782036 8.574991 7.498117 9.102021 9.992109 1.092602 10.892624 2.168523 10.927194 9.866562 6.157846 8.607217 5.931877 2.516829 6.626110 9.493575 10.998926 0.000000 6.304760 10.715288 7.788676 7.803201 3.926595 12.607788 4.568948 9.051243 7.300948 7.936819 9.517748 7.944873 9.040762 4.925666 9.938733 2.195083 3.453794 4.668547 4.170271 2.777994 11.079993 1.096419 11.516163 2.146268 3.478421 7.558658 7.518614 9.661652 9.813333 5.602879 4.903837 2.568633 11.835035 0.000000 7.566159 10.840703 8.615848 8.643966 3.450995 12.495026 2.697926 9.500083 8.202800 8.670080 9.851822 8.683411 9.497088 6.161897 10.247665 3.466854 3.925553 5.333998 5.915408 4.695322 11.192886 2.166852 11.537532 1.092696 2.169644 8.775543 8.748919 10.023221 10.196392 5.917536 6.864105 4.884770 11.872305 2.506216 0.000000 2.541428 6.736720 2.138258 5.411040 5.569398 8.434677 7.702344 4.342662 3.193327 3.000216 5.444859 4.611860 5.570311 2.814931 4.952406 4.748210 4.499284 3.621157 3.155808 4.142817 6.330590 6.025650 7.192408 6.859041 6.731398 1.101866 5.302914 6.614187 4.525139 3.996518 3.178449 4.802871 6.991533 6.518563 7.863668 0.000000 2.742958 6.121272 2.138871 5.113471 6.891946 7.787968 9.112459 3.854943 2.971426 2.683125 4.888462 4.233254 5.052436 3.745197 4.471506 6.218559 5.838318 4.686085 4.265141 5.510368 5.779939 7.587922 6.574615 8.423592 8.186556 1.103623 4.989602 6.064647 4.158887 4.818170 4.005783 6.161022 6.464197 8.096872 9.467560 1.805318 0.000000 3.935231 6.713355 2.051827 6.503461 6.940417 8.034519 8.957773 4.292978 4.087302 3.312269 5.612165 5.464961 6.106456 4.491768 4.415171 6.435049 6.052774 5.118473 4.959007 5.921708 5.734447 7.648805 6.836270 8.367964 8.113012 1.100936 6.550317 7.185291 3.703426 5.219937 4.895358 6.544805 6.181245 8.161746 9.344533 1.805908 1.810997 0.000000 2.561346 6.675386 5.416422 2.138524 5.537497 8.978008 7.665831 5.578771 3.208545 4.611675 5.425702 3.004948 4.325679 2.805011 6.982543 4.707380 4.466691 3.602622 3.135016 4.106576 7.985647 5.977713 7.931585 6.811660 6.692214 5.339454 1.102315 4.692001 7.364489 3.986558 3.167590 4.764285 9.029885 6.467460 7.812984 4.959801 5.003208 6.427813 0.000000 3.929108 6.630002 6.493108 2.048872 6.960121 8.909688 8.982525 6.106605 4.090275 5.453482 5.588828 3.311474 4.285441 4.484641 7.536299 6.422745 6.058953 5.129646 4.930989 5.893869 8.333988 7.634147 8.007650 8.365359 8.127970 6.544204 1.100783 4.273608 8.101079 5.246232 4.852634 6.505807 9.412479 8.135696 9.339355 6.388556 6.017014 7.623063 1.805305 0.000000 2.696703 6.100160 5.093259 2.141113 6.857176 8.343274 9.081112 5.066007 2.962060 4.219268 4.896375 2.694222 3.872797 3.686679 6.425960 6.149934 5.789659 4.647222 4.182023 5.427207 7.378149 7.517338 7.314360 8.364604 8.145094 4.957405 1.103476 4.261055 6.840284 4.801530 3.910861 6.068978 8.407119 8.016386 9.406331 4.917169 4.304258 5.997333 1.805824 1.810429 0.000000 C20H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.20979999999975 AuxInfo=1/0/N:27,26,20,22,19,15,24,21,18,13,16,14,8,17,11,12,25,23,10,9,7,6,4,3,1,5,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:41OOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s1;s3s8s9;s2s8;s4s9;s11s12;s1;s8;;s5s16;s14s17;s14;s16s19;s15;s16;s2s6s21;s22;s5s7s24;s3;s4;s13;s15;s18;s19;s20;s21;s22;s24;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2919105 0.1062674 0.0957572 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= 18145 NPrTT= 95004 LenC2= 14934 LenP2D= 46613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.10D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 288 288 288 288 288 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1295.03843055108 -1294.67877263340 0.359657917677 -1295.25955027533 -0.580777641930 -1295.28240748643 -0.022857211099 -1295.42735723282 -0.144949746390 -1295.45135116435 -0.023993931534 -1295.45418522918 -0.002834064830 -1295.45444135061 -0.000256121422 -1295.45452709264 -0.000085742037 -1295.45454177109 -0.000014678446 -1295.45469514580 -0.000153374709 -1295.45470035287 -0.000005207076 -1295.45469446383 0.000005889047 -1295.45470202236 -0.000007558528 -1295.45470234595 -0.000000323595 -1295.45470235201 -0.000000006058 -1295.45470235227 -0.000000000262 -1295.45470235230 -0.000000000031 -1295.45470235234 -0.000000000036 -1295.45470235 19 1.289537828965e+03 -7.720850550933e+03 2.788445736462e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289108 IEndB= 289108 NGot= 939524096 MDV= 939340731 LenX= 939340731 LenY= 939251486 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 9.27D+02 2.04D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 2.94D+02 2.43D+00. 123 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 2.21D+00 1.33D-01. 123 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 1.96D-03 3.48D-03. 107 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 7.26D-07 5.33D-05. 22 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 7.53D-11 6.80D-07. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 1.07D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 624 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.857 -35.960 265.504 -1.802 -6.088 189.816 643.529 -103.262 636.531 3.450 -37.359 379.859 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6737.800S 2017-10-16T14:32:03.000+02:00 -18.83940 -18.83249 -18.82315 -18.82002 -18.81557 -18.76824 -18.75901 -10.04235 -10.03280 -10.00823 -10.00647 -10.00485 -10.00293 -9.99768 -9.99358 -9.96904 -9.96476 -9.95787 -9.95280 -9.94906 -9.94548 -9.94466 -9.94287 -9.94083 -9.93882 -9.93154 -9.92423 -1.02440 -1.02309 -1.01390 -0.99316 -0.98765 -0.95874 -0.94913 -0.82174 -0.80992 -0.77329 -0.76292 -0.72632 -0.71646 -0.71422 -0.69772 -0.66934 -0.64994 -0.62501 -0.61006 -0.59998 -0.59849 -0.58571 -0.57192 -0.54436 -0.52209 -0.50412 -0.50189 -0.49317 -0.47898 -0.47276 -0.46924 -0.44613 -0.44132 -0.43221 -0.42983 -0.42777 -0.42463 -0.42170 -0.41452 -0.41265 -0.40996 -0.39782 -0.39429 -0.38329 -0.38268 -0.37642 -0.37446 -0.37040 -0.36508 -0.36234 -0.34572 -0.34463 -0.33586 -0.32583 -0.32421 -0.31411 -0.31028 -0.30692 -0.29611 -0.28682 -0.27540 -0.25178 -0.24475 -0.24141 -0.23229 -0.22324 -0.22067 -0.20961 -0.11503 -0.10555 -0.07049 -0.05928 -0.05263 -0.04224 -0.00835 0.01598 0.02241 0.02549 0.03586 0.04459 0.05627 0.07472 0.08078 0.08743 0.09140 0.09623 0.09812 0.11197 0.11487 0.12011 0.12183 0.12640 0.13599 0.14143 0.14233 0.14570 0.14886 0.15505 0.15702 0.16537 0.17018 0.17482 0.18381 0.18600 0.19095 0.19900 0.20077 0.20403 0.20776 0.21068 0.22171 0.23009 0.23421 0.23669 0.23812 0.24579 0.26038 0.26396 0.26879 0.27369 0.27995 0.28527 0.28638 0.29114 0.29612 0.29931 0.30683 0.30911 0.31218 0.31578 0.32275 0.33060 0.33518 0.33616 0.34577 0.35069 0.35257 0.35617 0.35876 0.36172 0.36511 0.36941 0.37217 0.37545 0.37882 0.38204 0.38950 0.39797 0.41115 0.41313 0.41916 0.42989 0.43471 0.44252 0.44929 0.45397 0.45813 0.46912 0.48118 0.49238 0.49834 0.49919 0.50274 0.51312 0.52849 0.53960 0.54512 0.54698 0.55515 0.57382 0.58217 0.58668 0.59445 0.60137 0.60868 0.62301 0.65244 0.65831 0.68507 0.69815 0.70846 0.72595 0.73466 0.73612 0.74357 0.75341 0.76162 0.76320 0.77579 0.77954 0.79244 0.80970 0.81648 0.81968 0.82803 0.83507 0.84882 0.86936 0.87482 0.88561 0.89772 0.91092 0.92284 0.92807 0.93310 0.93652 0.94762 0.95651 0.96791 0.97465 0.98991 1.00728 1.02762 1.04410 1.05800 1.06240 1.07092 1.08439 1.08900 1.10074 1.11536 1.12813 1.14336 1.16270 1.17113 1.18999 1.19717 1.21052 1.22499 1.23966 1.25396 1.25985 1.34907 1.36053 1.39891 1.41730 1.45034 1.65056 1.66993 1.70972 1.72798 1.75589 1.78394 1.83461 22.21903 22.25612 22.41059 22.41889 22.47816 22.49302 22.50939 22.51143 22.51882 22.54398 22.55275 22.56784 22.61538 22.64318 22.68756 22.69051 22.69960 22.70645 22.75064 22.76846 41.49380 41.50120 41.53029 41.54273 41.55030 41.55540 41.57181 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O O C C C C C 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 -0.314343 -0.244109 -0.276307 -0.257326 -0.247533 -0.192772 -0.185278 0.263202 -0.035254 0.135225 0.207391 0.291937 -0.557986 0.390316 -0.240010 0.382757 0.192256 -0.438112 -0.441637 -0.376531 -0.314637 -0.248353 0.117845 -0.304073 0.118978 -0.499293 -0.502098 0.294394 0.280570 0.302377 0.265883 0.244781 0.253220 0.247496 0.255895 0.246700 0.230803 0.239004 0.243073 0.242237 0.229313 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 23 24 25 26 27 O O O O O O O C C C C C C C C C C C C C C C C C C C C -0.314343 -0.244109 -0.276307 -0.257326 -0.247533 -0.192772 -0.185278 0.263202 -0.035254 0.135225 0.207391 0.291937 -0.263592 0.390316 0.040560 0.382757 0.192256 -0.135735 -0.175754 -0.131750 -0.061417 -0.000857 0.117845 -0.048178 0.118978 0.217214 0.212525 0.00000 2.36969955e+00 -3.83945515e+00 1.84019532e+00 3.56857007e+02 -3.59595760e+01 2.65503861e+02 -1.80180420e+00 -6.08776836e+00 1.89816110e+02 -6.6158 0.0006 0.0007 0.0007 0.2630 6.6893 12.4766 24.8050 26.9207 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7593 24.6387 26.8483 54.2415 61.9562 76.9805 90.1506 104.5499 108.8802 110.0678 163.9096 169.7834 176.7910 187.2159 201.5655 233.5171 244.1778 253.6628 261.2764 301.1182 319.8943 332.8099 340.3208 359.2389 380.1369 416.2185 418.4619 425.7471 454.2164 461.5994 470.1997 477.2385 499.9631 536.7558 585.0115 596.2682 604.0460 610.1608 614.5735 641.0747 655.6603 663.8040 703.0641 711.0197 715.4201 744.4359 745.2312 763.6854 777.3449 808.2404 820.6831 833.6767 836.4151 848.7300 856.2737 865.1211 872.4376 895.2653 949.4109 955.1490 967.8244 988.5317 997.3595 1034.5532 1038.2086 1063.3502 1086.6216 1101.0261 1109.5726 1110.2466 1146.1683 1151.5405 1160.4355 1171.1045 1173.7849 1190.2311 1242.1760 1245.9513 1246.4883 1261.6139 1320.5271 1363.1026 1381.7041 1385.2219 1399.8987 1403.9681 1426.1736 1438.9970 1451.7566 1453.8618 1455.0887 1467.6962 1469.0583 1472.6721 1489.5229 1540.1518 1554.4057 1593.9351 1607.3821 1613.8849 1621.3972 1692.9202 1695.3168 2994.3798 2995.7759 3102.2689 3105.3929 3123.7636 3124.1803 3135.8608 3141.4181 3166.6690 3173.8386 3182.2243 3188.6773 3191.5801 3197.4212 7.0230 8.3195 5.9759 2.8768 3.1302 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