Gaussian 09 GINC-KIMIK2075 CBGUSER 000102937 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.11649999999997 0 1 AuxInfo=1/0/N:8,9,12,13,5,3,4,10,11,6,7,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3/rA:23OOCCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s4s8;s1s6;s2s7;s10;s11s12;s3;s4;s5;s5;s8;s9;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15955.inp" -scrdir="/scratch/" chk=000102937.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 8 8 9 10 11 12 12 13 10 22 11 23 5 6 8 14 5 7 9 15 16 17 7 10 11 9 18 19 12 13 13 20 21 1.3541 0.9718 1.3542 0.9726 1.546 1.5163 1.5196 1.0891 1.5459 1.5164 1.5196 1.0893 1.0987 1.0991 1.4187 1.3764 1.3763 1.349 1.0785 1.0784 1.3981 1.3979 1.4119 1.0878 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 16 3 3 7 4 4 6 3 3 9 4 4 8 1 1 6 2 2 7 10 10 13 11 11 12 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 22 23 6 8 14 8 14 14 7 9 15 9 15 15 4 16 17 16 17 17 7 10 10 6 11 11 9 18 18 8 19 19 6 12 12 7 13 13 13 20 20 12 21 21 109.3122 108.8212 97.1509 97.274 114.2419 108.5368 118.3012 117.5715 97.1527 97.2788 114.7364 108.533 117.8122 117.6672 94.7691 113.3689 113.3551 113.3534 113.3641 108.3054 106.4136 131.9003 121.6437 106.4041 131.907 121.6467 107.7478 125.9047 126.3047 107.747 125.9113 126.2988 121.795 121.1174 117.0873 121.7913 121.1164 117.0923 121.2622 119.8366 118.9001 121.2623 120.1805 118.5562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 23 23 6 6 6 8 8 8 14 14 14 5 5 8 8 14 14 5 5 6 6 14 14 7 7 7 9 9 9 15 15 15 5 5 9 9 15 15 5 5 7 7 15 15 3 3 10 10 3 3 7 7 4 4 6 6 3 3 18 18 1 1 6 6 2 2 7 7 10 10 20 20 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 10 10 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 6 12 7 13 4 16 17 4 16 17 4 16 17 7 10 7 10 7 10 9 18 9 18 9 18 3 16 17 3 16 17 3 16 17 6 11 6 11 6 11 8 19 8 19 8 19 4 11 4 11 1 12 1 12 2 13 2 13 4 19 4 19 13 20 13 20 12 21 12 21 11 21 11 21 0.9368 -178.8693 -179.9449 -0.0321 56.1619 174.1555 -61.8394 -53.6552 64.3384 -171.6565 -178.3505 -60.3569 63.6482 -35.8939 146.5134 64.2812 -113.3115 -158.4105 23.9968 34.933 -147.3328 -65.155 112.5792 157.1819 -25.0839 -56.1586 -174.1649 61.8354 53.6558 -64.3504 171.6498 178.7027 60.6965 -63.3033 35.8895 -146.5131 -64.2907 113.3067 158.7779 -23.6247 -34.9323 147.3323 65.1586 -112.5768 -157.8388 24.4257 0.0047 -177.8951 177.9001 0.0004 -1.9246 177.8889 -179.2119 0.6016 2.0221 -177.8941 179.3145 -0.6016 -0.0024 177.7218 -177.7251 -0.0008 179.215 -0.3896 -0.5999 179.7956 -179.3183 0.311 0.5985 -179.7722 0.0011 -179.6341 179.6093 -0.026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4659 LenP2D= 16694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.26D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01116 0.01240 0.01284 0.01480 0.01670 0.01692 0.02002 0.02050 0.02067 0.02261 0.02274 0.02281 0.02293 0.02296 0.02299 0.03575 0.04597 0.04817 0.05014 0.05230 0.05917 0.06785 0.07787 0.09290 0.12873 0.13281 0.13395 0.15844 0.15987 0.16001 0.16088 0.17319 0.18499 0.21400 0.22710 0.23690 0.24239 0.24894 0.25001 0.25159 0.27300 0.28481 0.29837 0.31104 0.33746 0.33843 0.34904 0.34963 0.35054 0.35096 0.36177 0.36188 0.37124 0.42520 0.43192 0.44722 0.45933 0.48745 0.50083 0.50853 0.52903 0.53150 0.54163 RFO step: Lambda=-5.38303421D-06. 1 2 3 0.00151552 0.00000205 0.00000000 0.00000196 0.00000101 0.00000101 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 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 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 2.66883 1.86934 2.66944 1.86893 2.97981 2.92932 2.93532 2.08234 2.97857 2.91586 2.93308 2.07353 2.08500 2.08679 2.67978 2.65348 2.64583 2.57558 2.06480 2.06443 2.68269 2.69179 2.66432 2.06739 2.07538 1.92354 1.92912 1.71855 1.72579 2.04287 1.85523 2.04583 2.02575 1.71958 1.72452 2.06664 1.85139 2.01972 2.03369 1.62547 1.96315 1.97608 1.96626 1.97632 1.93838 1.85149 2.31938 2.11140 1.86140 2.31162 2.10955 1.87067 2.17544 2.23382 1.87699 2.17082 2.23225 2.16933 2.04585 2.06799 2.06550 2.15129 2.06639 2.10337 2.07340 2.10641 2.10755 2.09609 2.07954 0.02457 -3.12439 3.13371 -0.00511 0.96233 2.98893 -1.07904 -0.92409 1.10251 -2.96546 -3.11256 -1.08596 1.12925 -0.63016 2.55849 1.14825 -1.94628 -2.83641 0.35225 0.61358 -2.60883 -1.15951 1.90126 2.81396 -0.40845 -0.96097 -2.98493 1.08020 0.92143 -1.10252 2.96260 3.13267 1.10871 -1.10935 0.62617 -2.55416 -1.15040 1.95245 2.84825 -0.33208 -0.60992 2.61096 1.16302 -1.89929 -2.84361 0.37727 0.00269 -3.10560 3.10407 -0.00421 -0.04543 3.10362 -3.13427 0.01477 0.03704 -3.10718 3.13539 -0.00884 -0.00233 3.05634 -3.05955 -0.00089 3.13618 -0.00095 -0.01234 3.13372 -3.13317 0.00412 0.01120 -3.13470 -0.00060 -3.13793 3.13644 -0.00088 0.00047 -0.00020 0.00047 -0.00015 -0.00027 -0.00014 -0.00011 -0.00010 -0.00028 -0.00015 -0.00015 -0.00004 0.00000 -0.00011 0.00043 -0.00033 -0.00053 -0.00013 -0.00015 -0.00015 -0.00027 -0.00016 0.00002 0.00000 -0.00015 -0.00018 -0.00017 0.00010 -0.00012 -0.00003 0.00005 -0.00005 0.00004 0.00004 -0.00009 -0.00004 0.00004 0.00003 0.00002 0.00014 0.00001 -0.00005 0.00000 -0.00002 -0.00006 -0.00016 0.00043 -0.00027 -0.00001 0.00002 -0.00001 0.00004 -0.00022 0.00018 -0.00001 -0.00019 0.00021 -0.00019 -0.00009 0.00028 0.00005 -0.00024 0.00019 -0.00008 -0.00005 0.00013 -0.00011 0.00013 -0.00002 -0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00008 -0.00003 -0.00004 0.00003 -0.00008 0.00002 0.00009 -0.00002 0.00007 0.00005 -0.00002 -0.00004 0.00005 0.00003 -0.00003 0.00006 -0.00011 -0.00002 -0.00013 -0.00004 0.00004 -0.00004 0.00006 0.00008 0.00000 0.00009 0.00000 -0.00008 0.00002 -0.00009 -0.00004 -0.00002 0.00003 -0.00010 -0.00006 0.00000 -0.00007 0.00002 -0.00005 0.00011 0.00005 0.00001 -0.00003 0.00005 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00004 -0.00005 0.00001 0.00000 0.00001 0.00006 -0.00006 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00119 0.00021 0.00113 0.00021 -0.00038 0.00015 0.00022 -0.00020 -0.00047 0.00003 0.00024 -0.00014 -0.00016 -0.00021 -0.00010 -0.00065 -0.00021 -0.00047 -0.00010 -0.00009 -0.00006 -0.00057 0.00003 -0.00012 -0.00015 -0.00044 -0.00045 0.00003 0.00027 0.00058 -0.00016 -0.00020 -0.00041 0.00000 0.00031 0.00069 -0.00018 -0.00050 -0.00022 -0.00002 -0.00043 -0.00014 -0.00044 -0.00017 0.00098 -0.00017 0.00069 -0.00050 -0.00005 0.00000 0.00006 -0.00008 -0.00060 0.00067 -0.00005 -0.00065 0.00070 0.00007 -0.00055 0.00048 -0.00046 -0.00005 0.00051 0.00003 -0.00071 0.00069 -0.00057 -0.00007 0.00064 0.00004 -0.00004 -0.00013 -0.00041 0.00016 -0.00046 0.00039 0.00026 -0.00036 0.00049 0.00025 -0.00037 0.00049 0.00003 -0.00026 0.00029 0.00001 -0.00061 -0.00090 -0.00006 -0.00017 -0.00015 -0.00026 0.00063 0.00051 -0.00021 0.00040 -0.00043 -0.00033 0.00027 -0.00056 0.00003 0.00064 -0.00019 0.00018 0.00036 -0.00010 0.00007 0.00077 0.00094 0.00026 0.00015 0.00032 0.00020 -0.00071 -0.00083 -0.00012 -0.00027 0.00016 0.00002 -0.00010 -0.00002 -0.00043 -0.00035 -0.00009 0.00018 0.00010 0.00037 -0.00014 -0.00010 0.00006 0.00010 0.00036 0.00027 0.00029 0.00020 -0.00014 0.00000 -0.00043 -0.00028 0.00009 -0.00005 0.00018 0.00004 0.00067 -0.00044 0.00070 -0.00034 -0.00103 -0.00052 -0.00015 -0.00013 -0.00102 -0.00015 -0.00052 0.00002 0.00010 -0.00023 0.00130 -0.00028 -0.00094 0.00020 -0.00032 -0.00032 -0.00052 0.00003 0.00001 0.00009 -0.00035 -0.00114 -0.00102 0.00071 -0.00109 -0.00113 0.00019 0.00070 0.00044 0.00065 -0.00144 -0.00150 0.00031 0.00129 0.00046 0.00090 0.00042 0.00012 0.00075 0.00017 -0.00184 -0.00069 0.00159 -0.00091 0.00042 -0.00012 -0.00025 0.00037 -0.00118 0.00110 -0.00024 -0.00103 0.00134 -0.00072 -0.00043 0.00115 0.00016 -0.00092 0.00076 -0.00047 -0.00012 0.00059 -0.00027 0.00081 -0.00054 -0.00041 0.00006 -0.00198 -0.00106 -0.00043 0.00095 -0.00111 -0.00055 0.00083 -0.00123 0.00033 0.00172 -0.00035 -0.00055 -0.00027 -0.00143 -0.00116 -0.00005 0.00023 -0.00159 0.00211 -0.00202 0.00168 -0.00354 0.00016 0.00183 0.00071 0.00246 0.00199 0.00088 0.00263 0.00054 -0.00057 0.00118 -0.00245 -0.00103 -0.00120 0.00023 -0.00313 -0.00170 -0.00231 -0.00318 -0.00202 -0.00289 0.00041 -0.00047 0.00183 0.00060 0.00167 0.00045 0.00009 -0.00039 0.00038 -0.00010 -0.00126 -0.00214 0.00034 -0.00054 0.00240 0.00317 -0.00133 -0.00056 -0.00057 -0.00002 -0.00013 0.00042 -0.00061 -0.00099 0.00032 -0.00006 0.00001 0.00039 -0.00055 -0.00018 0.00186 -0.00023 0.00184 -0.00013 -0.00141 -0.00037 0.00007 -0.00033 -0.00149 -0.00012 -0.00028 -0.00013 -0.00006 -0.00045 0.00120 -0.00092 -0.00115 -0.00027 -0.00042 -0.00042 -0.00058 -0.00054 0.00004 -0.00002 -0.00049 -0.00158 -0.00146 0.00074 -0.00082 -0.00055 0.00003 0.00049 0.00002 0.00065 -0.00113 -0.00081 0.00013 0.00079 0.00023 0.00087 0.00000 -0.00003 0.00030 0.00000 -0.00086 -0.00086 0.00227 -0.00141 0.00036 -0.00012 -0.00019 0.00029 -0.00178 0.00176 -0.00029 -0.00168 0.00204 -0.00065 -0.00097 0.00162 -0.00030 -0.00096 0.00127 -0.00045 -0.00083 0.00128 -0.00084 0.00074 0.00010 -0.00038 0.00003 -0.00211 -0.00147 -0.00028 0.00049 -0.00072 -0.00030 0.00047 -0.00074 0.00058 0.00135 0.00014 -0.00052 -0.00053 -0.00114 -0.00115 -0.00066 -0.00067 -0.00165 0.00194 -0.00217 0.00141 -0.00291 0.00068 0.00162 0.00111 0.00204 0.00165 0.00115 0.00207 0.00057 0.00007 0.00099 -0.00226 -0.00067 -0.00130 0.00030 -0.00236 -0.00076 -0.00205 -0.00303 -0.00170 -0.00269 -0.00031 -0.00130 0.00171 0.00033 0.00183 0.00046 -0.00001 -0.00041 -0.00005 -0.00045 -0.00135 -0.00196 0.00044 -0.00017 0.00226 0.00307 -0.00128 -0.00047 -0.00021 0.00025 0.00016 0.00062 -0.00075 -0.00099 -0.00011 -0.00034 0.00011 0.00034 -0.00037 -0.00013 2.67069 1.86911 2.67128 1.86880 2.97840 2.92895 2.93538 2.08200 2.97708 2.91574 2.93280 2.07340 2.08494 2.08634 2.68099 2.65256 2.64468 2.57531 2.06438 2.06402 2.68211 2.69125 2.66436 2.06737 2.07489 1.92196 1.92766 1.71929 1.72497 2.04232 1.85527 2.04632 2.02577 1.72023 1.72338 2.06583 1.85152 2.02052 2.03392 1.62634 1.96315 1.97606 1.96656 1.97632 1.93752 1.85064 2.32165 2.10999 1.86176 2.31150 2.10936 1.87097 2.17365 2.23558 1.87670 2.16913 2.23429 2.16868 2.04488 2.06961 2.06520 2.15032 2.06766 2.10292 2.07256 2.10769 2.10671 2.09683 2.07964 0.02419 -3.12436 3.13160 -0.00658 0.96205 2.98942 -1.07976 -0.92438 1.10298 -2.96619 -3.11198 -1.08462 1.12939 -0.63068 2.55797 1.14711 -1.94743 -2.83706 0.35158 0.61193 -2.60689 -1.16169 1.90268 2.81105 -0.40778 -0.95935 -2.98382 1.08223 0.92308 -1.10138 2.96467 3.13324 1.10878 -1.10836 0.62391 -2.55483 -1.15170 1.95275 2.84590 -0.33284 -0.61196 2.60792 1.16132 -1.90198 -2.84391 0.37597 0.00440 -3.10526 3.10591 -0.00375 -0.04544 3.10321 -3.13432 0.01432 0.03570 -3.10914 3.13583 -0.00901 -0.00007 3.05940 -3.06082 -0.00135 3.13597 -0.00070 -0.01217 3.13434 -3.13392 0.00313 0.01109 -3.13505 -0.00049 -3.13759 3.13608 -0.00102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000533 0.000133 0.007090 0.001515 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.574347e-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 1 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 8 8 9 10 11 12 12 13 10 22 11 23 5 6 8 14 5 7 9 15 16 17 7 10 11 9 18 19 12 13 13 20 21 1.4123 0.9892 1.4126 0.989 1.5768 1.5501 1.5533 1.1019 1.5762 1.543 1.5521 1.0973 1.1033 1.1043 1.4181 1.4042 1.4001 1.3629 1.0926 1.0925 1.4196 1.4244 1.4099 1.094 1.0982 -DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002 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 10 11 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 16 3 3 7 4 4 6 3 3 9 4 4 8 1 1 6 2 2 7 10 10 13 11 11 12 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 22 23 6 8 14 8 14 14 7 9 15 9 15 15 4 16 17 16 17 17 7 10 10 6 11 11 9 18 18 8 19 19 6 12 12 7 13 13 13 20 20 12 21 21 110.2106 110.5306 98.4657 98.8806 117.048 106.2971 117.2172 116.0668 98.5249 98.8077 118.4096 106.0769 115.7217 116.5218 93.1327 112.48 113.2212 112.6582 113.2346 111.0609 106.0827 132.8909 120.9744 106.6501 132.4463 120.8681 107.1816 124.6433 127.9884 107.5434 124.3786 127.8983 124.2933 117.2185 118.4868 118.3446 123.2596 118.3956 120.5139 118.7969 120.6886 120.7538 120.0969 119.1489 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 22 22 23 23 6 6 6 8 8 8 14 14 14 5 5 8 8 14 14 5 5 6 6 14 14 7 7 7 9 9 9 15 15 15 5 5 9 9 15 15 5 5 7 7 15 15 3 3 10 10 3 3 7 7 4 4 6 6 3 3 18 18 1 1 6 6 2 2 7 7 10 10 20 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 10 10 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 6 12 7 13 4 16 17 4 16 17 4 16 17 7 10 7 10 7 10 9 18 9 18 9 18 3 16 17 3 16 17 3 16 17 6 11 6 11 6 11 8 19 8 19 8 19 4 11 4 11 1 12 1 12 2 13 2 13 4 19 4 19 13 20 13 20 12 21 12 21 11 21 11 1.4077 -179.0144 179.5484 -0.2928 55.1375 171.2532 -61.8243 -52.9463 63.1694 -169.9081 -178.3368 -62.2211 64.7014 -36.1057 146.5908 65.7898 -111.5137 -162.514 20.1825 35.1557 -149.4748 -66.4353 108.9342 161.2279 -23.4026 -55.0597 -171.0238 61.8908 52.7941 -63.17 169.7446 179.4887 63.5246 -63.5609 35.8771 -146.3427 -65.9132 111.867 163.193 -19.0269 -34.9456 149.597 66.6363 -108.8211 -162.9266 21.616 0.1543 -177.9375 177.8503 -0.2414 -2.6028 177.8242 -179.5806 0.8464 2.1225 -178.0285 179.6446 -0.5064 -0.1332 175.1152 -175.2992 -0.0508 179.6897 -0.0544 -0.707 179.5489 -179.5174 0.2359 0.6415 -179.6052 -0.0343 -179.7899 179.705 -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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:8,9,12,13,5,3,4,10,11,6,7,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3/rA:23OOCCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s4s8;s1s6;s2s7;s10;s11s12;s3;s4;s5;s5;s8;s9;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.571000 0.000000 3.102738 4.722684 0.000000 4.722685 3.102902 2.275400 0.000000 4.323035 4.322679 1.546021 1.545915 0.000000 2.385765 3.687203 1.516254 2.351038 2.296263 0.000000 3.687177 2.385729 2.351044 1.516424 2.296341 1.418700 0.000000 4.083430 4.918828 1.519599 2.319167 2.300930 2.464389 2.826165 0.000000 4.918314 4.084082 2.319211 1.519560 2.300906 2.826147 2.464437 1.349000 0.000000 1.354093 4.217028 2.642130 3.673670 3.595795 1.376366 2.440482 3.579293 4.083340 0.000000 4.216927 1.354179 3.673575 2.642285 3.595812 2.440449 1.376288 4.083270 3.579291 2.862900 0.000000 2.396832 3.689230 3.845076 4.242413 4.518625 2.366714 2.757546 4.625162 4.826696 1.398055 2.448735 0.000000 3.689231 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22.83953 41.51657 41.55051 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 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 -18.78692 -18.78485 -9.95182 -9.95143 -9.91861 -9.90817 -9.90003 -9.89980 -9.89863 -9.89787 -9.89702 -9.89669 -9.89617 -0.98921 -0.98745 -0.83507 -0.76400 -0.68480 -0.67964 -0.64450 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3.685822 2.451248 1.400113 4.109652 3.599014 2.859092 0.000000 2.417413 3.775264 3.938917 4.325619 4.652439 2.426624 2.811322 4.681715 4.877147 1.419619 2.463883 0.000000 3.720210 2.496307 4.325056 3.930109 4.647325 2.805327 2.426148 4.878609 4.671811 2.456761 1.424433 1.409900 0.000000 3.092470 5.779899 1.101925 3.348306 2.298033 2.275878 3.369198 2.265221 3.327182 3.030682 4.647730 4.407772 5.054072 0.000000 5.845250 2.894308 3.349799 1.097263 2.309560 3.358223 2.248211 3.332995 2.265842 4.633977 2.983253 5.028455 4.367729 4.370686 0.000000 5.381015 5.245165 2.243713 2.245356 1.103332 3.382202 3.377473 2.644462 2.644274 4.707179 4.696116 5.729760 5.724712 2.705351 2.731102 0.000000 4.539138 4.434508 2.253662 2.253244 1.104279 2.632666 2.630444 3.394621 3.391974 3.748591 3.739598 4.588430 4.583839 2.731050 2.740356 1.820015 0.000000 4.472381 5.849581 2.352918 3.426174 3.390290 3.270906 3.807822 1.092643 2.210134 4.149720 4.987861 5.260943 5.607935 2.687567 4.366330 3.503245 4.388802 0.000000 5.940329 4.331537 3.421821 2.348917 3.386925 3.806528 3.257982 2.209131 1.092452 4.987679 4.130333 5.602114 5.246283 4.360892 2.683459 3.503480 4.385245 2.706514 0.000000 2.609547 4.672545 4.858280 5.416030 5.669589 3.413776 3.905322 5.617067 5.909569 2.169896 3.458136 1.094014 2.181543 5.176855 6.118489 6.738641 5.550263 6.086219 6.613085 0.000000 4.585245 2.759578 5.421114 4.863728 5.674540 3.903459 3.425671 5.919117 5.619959 3.444925 2.191828 2.168494 1.098246 6.146965 5.151674 6.744461 5.554726 6.625045 6.085380 2.503256 0.000000 0.989211 6.122441 2.808670 4.764080 4.173473 2.555831 3.963710 3.783254 4.806737 1.984529 4.735899 3.251920 4.436593 2.370926 5.811184 4.909205 4.301645 3.948706 5.748835 3.578667 5.387926 0.000000 6.115437 0.988995 5.618608 4.092344 5.313258 4.436748 3.245837 5.819787 5.001526 4.733784 1.988339 3.954437 2.554444 6.593800 3.868761 6.209503 5.289670 6.684975 5.205977 4.683731 2.397693 6.674820 0.000000 1.0707575 0.9173309 0.5607918 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4649 LenP2D= 16592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.76D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -574.591337701563 -574.656566921825 -0.065229220262 -574.796246611715 -0.139679689890 -574.798693088720 -0.002446477004 -574.804766060689 -0.006072971970 -574.805482539148 -0.000716478458 -574.805507018030 -0.000024478883 -574.805514108292 -0.000007090262 -574.805436729946 0.000077378346 -574.805436871643 -0.000000141697 -574.805436908812 -0.000000037169 -574.805437018489 -0.000000109677 -574.805437025290 -0.000000006801 -574.805437025687 -0.000000000396 -574.805437025771 -0.000000000085 -574.805437025776 -0.000000000005 -574.805437026 16 5.729963215343e+02 -2.900322243723e+03 9.729821612749e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.32434120e-01 1.08583636e-01 -5.20725918e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.017755904 -0.037555984 0.002359419 0.014390108 0.037779742 -0.001567411 0.004942147 -0.004352440 -0.009895314 0.005382258 0.007580732 -0.012005638 0.011696080 -0.000176495 -0.027754166 0.005019551 0.019184535 0.002374765 0.009519229 -0.006652348 0.002894447 0.005110141 -0.007590824 0.012189709 0.003600810 0.006505319 0.010402191 -0.001338020 0.024345359 0.000856301 -0.003655488 -0.024835206 0.000798655 -0.019035860 0.008859488 0.002214198 -0.012604562 -0.020732106 0.001286986 0.000727404 -0.009532170 0.000564425 -0.002062785 0.007062651 0.002517674 0.004403198 -0.000209182 0.001711231 -0.003586406 0.000047177 -0.003211270 0.002413003 -0.007305379 0.006384536 0.002253751 0.007219020 0.006245065 -0.003421991 -0.003790782 0.000445294 -0.006981463 0.003141639 0.000861365 0.012622032 -0.009560809 -0.001236131 -0.011637232 0.010568061 0.001563671 0.037779742 0.011311453 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -574.820351801937 -574.820403438655 -0.000051636717 -574.820407658656 -0.000004220001 -574.820425969330 -0.000018310674 -574.820426381296 -0.000000411966 -574.820426422326 -0.000000041031 -574.820426436585 -0.000000014259 -574.820426436854 -0.000000000269 -574.820426437021 -0.000000000167 -574.820426437038 -0.000000000017 -574.820426437035 0.000000000003 -574.820426437 11 5.720045399574e+02 -2.872254684962e+03 9.596449292542e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 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 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 -18.786821 -18.785508 -9.959445 -9.958740 -9.925896 -9.916028 -9.908657 -9.907709 -9.905695 -9.904437 -9.903585 -9.902520 -9.902501 -0.962432 -0.961147 -0.820683 -0.757729 -0.677697 -0.675219 -0.636490 -0.635886 -0.567291 -0.540851 -0.518263 -0.500340 -0.479256 -0.470122 -0.457325 -0.421896 -0.388092 -0.379498 -0.375883 -0.366739 -0.345424 -0.335061 -0.330715 -0.326509 -0.312276 -0.308593 -0.304295 -0.301587 -0.287281 -0.252575 -0.223841 -0.199600 -0.174801 -0.048846 -0.013207 -0.007036 0.025387 0.036735 0.086046 0.101015 0.107540 0.118044 0.122987 0.131401 0.138975 0.148899 0.158984 0.162937 0.169888 0.171197 0.178128 0.190244 0.212062 0.220857 0.232823 0.239394 0.258394 0.269840 0.273709 0.290336 0.292166 0.304716 0.308109 0.323356 0.329430 0.339331 0.345246 0.357877 0.366160 0.377616 0.383363 0.388653 0.389470 0.404656 0.415016 0.430100 0.445483 0.449511 0.463559 0.468992 0.482524 0.498746 0.518299 0.528449 0.538441 0.577520 0.589677 0.593405 0.606943 0.610563 0.637344 0.658045 0.666790 0.706954 0.726256 0.747400 0.757520 0.767019 0.816124 0.834195 0.886413 0.912970 0.936296 0.952510 0.961562 0.969542 0.991481 1.001393 1.033253 1.052646 1.076164 1.140040 1.155226 1.173328 1.184400 1.189318 1.198729 1.212648 1.256623 1.383703 1.396654 1.422331 1.689156 1.771101 22.288063 22.477910 22.568175 22.569720 22.589443 22.633316 22.652965 22.688115 22.698663 22.717384 22.816192 41.511639 41.540530 29.117139 29.117081 15.955804 15.956054 15.958360 15.958044 15.952814 15.955283 15.952606 15.957228 15.955944 15.956693 15.955286 2.575626 2.586556 1.367514 1.557078 1.716789 1.684692 1.551780 1.595846 1.673253 1.490755 1.518784 1.657794 1.402293 1.444539 1.109397 1.430079 1.276346 1.364924 1.501000 1.223440 1.469515 1.438957 1.461655 1.570174 1.498976 1.739203 1.871571 1.374198 1.815523 1.853414 1.256921 1.303919 1.871423 1.371547 1.456736 1.850092 1.487461 1.475404 1.535108 1.521752 1.377701 1.294049 1.346076 1.606195 1.415769 1.548147 1.724800 1.238185 1.477571 1.540268 1.670350 1.470865 1.442715 1.531498 1.820559 1.334377 1.335008 1.280797 1.124844 1.276132 1.328265 1.624377 1.483220 1.608167 1.488412 1.780203 1.824138 1.563125 1.803429 1.958821 1.980460 1.496069 1.765135 1.754406 2.154442 1.713119 2.359699 1.961437 2.380343 1.935809 1.766346 1.726229 2.212967 2.317010 2.024309 1.729468 2.623078 1.921967 1.953306 2.612112 2.974896 2.723268 2.698702 2.730511 2.534938 2.516603 2.321354 2.352054 2.434732 2.566035 2.986003 3.032768 2.945220 2.907004 2.879426 2.849036 2.930168 2.806177 2.773244 2.991256 2.706311 2.790876 2.955692 2.688794 2.646674 3.092448 2.909301 2.813924 2.712140 3.076982 2.872858 2.842369 5.036576 5.107772 57.408696 57.395866 57.412899 57.407705 57.405731 57.419027 57.378932 57.398006 57.383711 57.399920 57.390477 105.847227 105.843600 5.720045399574D+02 PT541.100S 2017-07-30T09:45:33.000+02:00 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 O O C C C C C C C C C C C H H H H H H H H H H -0.398617 -0.405399 -0.410120 -0.399487 -0.504502 0.189848 0.292424 -0.210707 -0.217289 0.057318 0.075172 -0.356135 -0.413609 0.247394 0.281704 0.250119 0.243923 0.253019 0.253865 0.243695 0.213637 0.356845 0.356902 0.00000 -9.91603 -9.90866 -9.90771 -9.90570 -9.90444 -9.90359 -9.90252 -9.90250 -0.96243 -0.96115 -0.82068 -0.75773 -0.67770 -0.67522 -0.63649 -0.63589 -0.56729 -0.54085 -0.51826 -0.50034 -0.47926 -0.47012 -0.45732 -0.42190 -0.38809 -0.37950 -0.37588 -0.36674 -0.34542 -0.33506 -0.33071 -0.32651 -0.31228 -0.30859 -0.30430 -0.30159 -0.28728 -0.25258 -0.22384 -0.19960 -0.17480 -0.04885 -0.01321 -0.00704 0.02539 0.03674 0.08605 0.10101 0.10754 0.11804 0.12299 0.13140 0.13897 0.14890 0.15898 0.16294 0.16989 0.17120 0.17813 0.19024 0.21206 0.22086 0.23282 0.23939 0.25839 0.26984 0.27371 0.29034 0.29217 0.30472 0.30811 0.32336 0.32943 0.33933 0.34525 0.35788 0.36616 0.37762 0.38336 0.38865 0.38947 0.40466 0.41502 0.43010 0.44548 0.44951 0.46356 0.46899 0.48252 0.49875 0.51830 0.52845 0.53844 0.57752 0.58968 0.59341 0.60694 0.61056 0.63734 0.65804 0.66679 0.70695 0.72626 0.74740 0.75752 0.76702 0.81612 0.83420 0.88641 0.91297 0.93630 0.95251 0.96156 0.96954 0.99148 1.00139 1.03325 1.05265 1.07616 1.14004 1.15523 1.17333 1.18440 1.18932 1.19873 1.21265 1.25662 1.38370 1.39665 1.42233 1.68916 1.77110 22.28806 22.47791 22.56817 22.56972 22.58944 22.63332 22.65297 22.68811 22.69866 22.71738 22.81619 41.51164 41.54053 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 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13231 0.85944 0.94828 0.89959 1.12075 1.01071 1.32123 0.32370 0.27597 0.53171 1.13230 0.85945 0.94768 0.89711 1.12022 1.01292 1.32079 0.32922 0.28459 0.52950 1.17436 0.81405 0.72141 0.67326 0.84556 0.91111 0.85276 0.06529 0.25209 0.08306 1.17435 0.81405 0.72342 0.67512 0.84156 0.92943 0.84357 0.07404 0.24732 0.06384 1.17444 0.81408 0.73395 0.64897 0.92989 0.79166 0.89166 0.28278 0.06544 0.14820 1.17432 0.81389 0.74258 0.39864 0.88357 0.90969 0.81581 -0.08082 -0.13680 0.24111 1.17433 0.81386 0.74787 0.40072 0.89203 0.90797 0.80650 -0.09730 -0.15943 0.22157 1.17448 0.81412 0.75349 0.51586 0.78577 0.92200 0.86007 0.21246 0.03346 0.13097 1.17449 0.81410 0.75535 0.52341 0.77663 0.92318 0.86359 0.20756 0.03316 0.13177 1.17439 0.81393 0.76254 0.38005 0.95754 0.75357 0.83707 0.07731 0.03111 0.19730 1.17439 0.81390 0.76360 0.38014 0.95821 0.75170 0.83865 0.05081 0.02384 0.20523 1.17434 0.81412 0.74938 0.53932 0.91870 0.91306 0.79278 0.13215 0.05232 0.25185 1.17433 0.81414 0.74402 0.53535 0.90523 0.91342 0.80993 0.09326 0.09622 0.28051 0.51817 0.24893 0.51600 0.20970 0.51430 0.24379 0.51440 0.24570 0.51271 0.24461 0.51237 0.24299 0.51133 0.24323 0.51319 0.27213 0.48592 0.16124 0.48553 0.15982 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 O O C C C C C C C C C C C H H H H H H H H H H -0.423694 -0.433771 -0.392962 -0.386723 -0.481061 0.238009 0.291875 -0.202683 -0.203249 0.015191 0.039554 -0.338017 -0.366418 0.232903 0.274294 0.241916 0.239897 0.242685 0.244641 0.245444 0.214677 0.352843 0.354650 0.00000 2.12967201e-01 1.07715854e-01 -2.67273171e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5413 0.2738 -0.0679 0.6104 -68.7904 -70.9570 -76.6595 -11.2768 -0.9725 1.5837 3.3452 1.1787 -4.5239 -11.2768 -0.9725 1.5837 -38.6072 1.7070 2.9160 1.2602 28.4917 7.8617 8.9494 0.6544 3.2868 -2.1912 -1349.1598 -967.3301 -255.8717 -52.5755 -0.2787 -132.3298 17.6964 25.1004 -0.0295 -356.5569 -274.7513 -219.1193 3.4765 3.8237 -0.3403 0 -574.8204264 2.609E-9 3.342E-4 2.4870763,0.8763221,-3.3633984,-8.3839913,-0.7230443,1.1774229 C01 [X(C11H10O2)] 0.2129672 0.1077159 -0.0267273 @ 0.000095472 -0.000636645 0.000003841 -0.000122459 0.000615116 0.000068435 -0.000117265 0.000221758 -0.000120229 -0.000209859 -0.000052573 -0.000016532 -0.000132201 0.000030980 0.000710449 0.000044492 -0.001301255 0.000032867 -0.000309419 0.000778016 0.000122387 -0.000043461 0.000266185 0.000082717 0.000100179 -0.000209134 0.000073295 -0.000058301 0.001286932 -0.000052669 0.000444725 -0.001094419 -0.000041341 0.000064173 -0.000219021 -0.000024362 -0.000044418 0.000461033 -0.000015443 0.000059005 0.000141274 -0.000070023 0.000109621 -0.000091141 -0.000125512 -0.000026434 -0.000017948 -0.000160634 0.000164959 0.000003397 0.000032926 -0.000064103 -0.000060942 -0.000234233 -0.000048260 0.000061931 -0.000245935 0.000045492 -0.000073083 0.000010019 0.000100491 -0.000139210 0.000006664 -0.000150445 0.000169833 0.000011100 0.000098016 -0.000141081 -0.000047786 164.11649999999997 AuxInfo=1/0/N:8,9,12,13,5,3,4,10,11,6,7,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3/rA:23OOCCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s4s8;s1s6;s2s7;s10;s11s12;s3;s4;s5;s5;s8;s9;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000102937 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:8,9,12,13,5,3,4,10,11,6,7,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3/rA:23OOCCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s4s8;s1s6;s2s7;s10;s11s12;s3;s4;s5;s5;s8;s9;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28925.inp" -scrdir="/scratch/" chk=000102937-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 000102937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.001312 0.000334 0.012288 0.002677 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.387501e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 765.7847920373 150 352 150 46 46 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 23 23 23 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 0 164.11649999999997 AuxInfo=1/0/N:8,9,12,13,5,3,4,10,11,6,7,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3/rA:23OOCCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s4s8;s1s6;s2s7;s10;s11s12;s3;s4;s5;s5;s8;s9;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.682071 0.000000 3.255479 4.767189 0.000000 4.855739 3.114226 2.289647 0.000000 4.502713 4.380644 1.576848 1.576193 0.000000 2.490153 3.726196 1.550131 2.376073 2.368343 0.000000 3.776249 2.415326 2.373135 1.543007 2.363539 1.418080 0.000000 4.207128 4.938183 1.553303 2.354143 2.378115 2.483347 2.841161 0.000000 5.039694 4.074782 2.349706 1.552119 2.375426 2.841938 2.473133 1.362939 0.000000 1.412281 4.270789 2.708771 3.723308 3.696765 1.404164 2.456055 3.613810 4.112979 0.000000 4.269820 1.412607 3.718078 2.693932 3.685822 2.451248 1.400113 4.109652 3.599015 2.859093 0.000000 2.417412 3.775264 3.938916 4.325618 4.652439 2.426624 2.811322 4.681714 4.877147 1.419619 2.463884 0.000000 3.720210 2.496307 4.325056 3.930110 4.647326 2.805328 2.426148 4.878609 4.671812 2.456761 1.424433 1.409900 0.000000 3.092470 5.779899 1.101925 3.348306 2.298033 2.275878 3.369198 2.265221 3.327182 3.030682 4.647730 4.407771 5.054072 0.000000 5.845250 2.894308 3.349800 1.097264 2.309560 3.358223 2.248211 3.332996 2.265843 4.633978 2.983253 5.028455 4.367730 4.370686 0.000000 5.381015 5.245165 2.243713 2.245356 1.103332 3.382202 3.377473 2.644462 2.644274 4.707179 4.696116 5.729759 5.724713 2.705351 2.731102 0.000000 4.539138 4.434508 2.253661 2.253243 1.104279 2.632665 2.630444 3.394620 3.391974 3.748591 3.739598 4.588430 4.583840 2.731049 2.740356 1.820015 0.000000 4.472381 5.849581 2.352918 3.426174 3.390289 3.270907 3.807822 1.092643 2.210133 4.149721 4.987862 5.260942 5.607936 2.687567 4.366331 3.503245 4.388801 0.000000 5.940329 4.331537 3.421821 2.348918 3.386925 3.806529 3.257982 2.209131 1.092452 4.987679 4.130334 5.602114 5.246284 4.360892 2.683460 3.503480 4.385245 2.706514 0.000000 2.609547 4.672545 4.858280 5.416030 5.669589 3.413776 3.905322 5.617067 5.909569 2.169896 3.458136 1.094014 2.181543 5.176855 6.118490 6.738641 5.550263 6.086220 6.613086 0.000000 4.585244 2.759578 5.421114 4.863728 5.674541 3.903459 3.425671 5.919117 5.619960 3.444925 2.191829 2.168495 1.098246 6.146965 5.151674 6.744461 5.554726 6.625045 6.085381 2.503256 0.000000 0.989212 6.122441 2.808670 4.764080 4.173474 2.555831 3.963711 3.783253 4.806736 1.984530 4.735900 3.251920 4.436594 2.370926 5.811184 4.909205 4.301644 3.948705 5.748835 3.578668 5.387926 0.000000 6.115437 0.988996 5.618608 4.092345 5.313258 4.436748 3.245837 5.819788 5.001527 4.733784 1.988339 3.954438 2.554444 6.593801 3.868762 6.209504 5.289670 6.684976 5.205978 4.683731 2.397694 6.674821 0.000000 C11H10O2 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 0 164.11649999999997 AuxInfo=1/0/N:8,9,12,13,5,3,4,10,11,6,7,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3/rA:23OOCCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s4s8;s1s6;s2s7;s10;s11s12;s3;s4;s5;s5;s8;s9;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0707576 0.9173308 0.5607918 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= 4851 NPrTT= 25056 LenC2= 4649 LenP2D= 16592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.76D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -574.622725671956 -574.677436204064 -0.054710532108 -574.809767487707 -0.132331283643 -574.814102608914 -0.004335121208 -574.819581653203 -0.005479044289 -574.820413468091 -0.000831814888 -574.820455103727 -0.000041635637 -574.820461346956 -0.000006243229 -574.820416734145 0.000044612811 -574.820416814324 -0.000000080178 -574.820416964189 -0.000000149865 -574.820417080944 -0.000000116755 -574.820417085527 -0.000000004583 -574.820417085955 -0.000000000428 -574.820417086064 -0.000000000108 -574.820417086048 0.000000000016 -574.820417086055 -0.000000000007 -574.820417086 17 5.720046036409e+02 -2.872254906281e+03 9.596450935163e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861779. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.64D-15 1.39D-09 XBig12= 3.04D+02 1.09D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.64D-15 1.39D-09 XBig12= 9.60D+01 1.67D+00. 69 vectors produced by pass 2 Test12= 6.64D-15 1.39D-09 XBig12= 4.87D-01 6.25D-02. 69 vectors produced by pass 3 Test12= 6.64D-15 1.39D-09 XBig12= 1.81D-04 1.34D-03. 51 vectors produced by pass 4 Test12= 6.64D-15 1.39D-09 XBig12= 4.45D-08 2.33D-05. 5 vectors produced by pass 5 Test12= 6.64D-15 1.39D-09 XBig12= 4.27D-12 1.69D-07. 2 vectors produced by pass 6 Test12= 6.64D-15 1.39D-09 XBig12= 1.30D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 334 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.398 3.214 134.231 1.335 0.252 72.763 249.421 2.170 300.798 7.002 -0.480 114.911 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1015.400S 2017-07-30T09:49:50.000+02:00 -18.78682 -18.78551 -9.95945 -9.95874 -9.92589 -9.91602 -9.90866 -9.90771 -9.90569 -9.90443 -9.90357 -9.90251 -9.90250 -0.96243 -0.96115 -0.82068 -0.75773 -0.67770 -0.67522 -0.63649 -0.63588 -0.56729 -0.54085 -0.51826 -0.50034 -0.47925 -0.47012 -0.45732 -0.42190 -0.38809 -0.37950 -0.37588 -0.36674 -0.34542 -0.33506 -0.33071 -0.32651 -0.31227 -0.30859 -0.30429 -0.30158 -0.28728 -0.25257 -0.22383 -0.19960 -0.17480 -0.04884 -0.01320 -0.00704 0.02539 0.03674 0.08605 0.10102 0.10754 0.11805 0.12299 0.13140 0.13897 0.14890 0.15898 0.16294 0.16989 0.17120 0.17813 0.19025 0.21207 0.22085 0.23283 0.23939 0.25840 0.26988 0.27371 0.29034 0.29217 0.30472 0.30815 0.32337 0.32944 0.33935 0.34525 0.35788 0.36616 0.37762 0.38337 0.38866 0.38947 0.40467 0.41500 0.43008 0.44547 0.44951 0.46356 0.46900 0.48252 0.49874 0.51830 0.52845 0.53845 0.57754 0.58968 0.59339 0.60695 0.61057 0.63734 0.65805 0.66679 0.70695 0.72626 0.74740 0.75751 0.76701 0.81611 0.83419 0.88642 0.91298 0.93630 0.95251 0.96156 0.96956 0.99149 1.00139 1.03326 1.05265 1.07616 1.14006 1.15523 1.17333 1.18441 1.18933 1.19874 1.21264 1.25663 1.38370 1.39665 1.42234 1.68915 1.77110 22.28807 22.47792 22.56818 22.56972 22.58944 22.63332 22.65297 22.68812 22.69867 22.71739 22.81619 41.51164 41.54053 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 O O C C C C C C C C C C C H H H H H H H H H H -0.423686 -0.433764 -0.392973 -0.386723 -0.481065 0.238009 0.291892 -0.202629 -0.203235 0.015201 0.039534 -0.338012 -0.366391 0.232892 0.274287 0.241913 0.239884 0.242655 0.244618 0.245440 0.214667 0.352839 0.354648 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.070847 -0.079116 -0.160081 -0.112436 0.000732 0.238009 0.291892 0.040026 0.041383 0.015201 0.039534 -0.092573 -0.151724 0.00000 2.10968929e-01 -1.12838550e-01 2.09596977e-02 1.38397518e+02 3.21417495e+00 1.34231040e+02 1.33525239e+00 2.51530217e-01 7.27632187e+01 -5.5741 -1.2959 -0.0008 -0.0008 -0.0007 12.4083 123.5390 134.7738 138.8360 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 123.5368 134.7454 138.8348 217.6325 276.1068 304.3336 315.2082 369.0887 400.7247 428.5190 450.8166 483.7463 531.0484 558.4143 591.2664 595.5684 613.3854 717.4306 729.0362 732.4270 785.9839 793.3373 811.6837 870.8456 876.7417 903.5529 909.4629 932.6599 938.0865 959.5541 978.5214 1019.6661 1078.2480 1098.9471 1114.4540 1133.2503 1145.2192 1158.8942 1196.5924 1200.3881 1219.9803 1241.2089 1247.4010 1265.2285 1297.5044 1302.3080 1410.4988 1423.0946 1468.3594 1488.0260 1575.3967 1612.3468 1645.8832 3017.6226 3064.1137 3098.9646 3114.8620 3121.6128 3166.3903 3169.0490 3199.4215 3582.4615 3585.7995 3.8607 4.1523 6.3198 4.8830 5.0149 1.1071 1.1323 5.3447 3.2697 3.8387 5.6479 2.6644 3.8054 4.7158 2.9507 3.6911 3.4743 6.8455 5.2166 2.1059 1.5293 5.7832 3.6755 2.2892 2.3825 1.6301 1.3309 3.4799 3.6522 1.7865 2.8204 1.4682 1.2150 1.4685 1.3358 1.5621 2.0526 1.2900 1.4944 1.8281 1.6578 2.1357 1.4715 1.6461 1.6082 1.9197 5.3285 4.0941 1.1141 3.3138 5.8452 8.3931 7.6265 1.0587 1.0896 1.1080 1.0894 1.0912 1.0875 1.0942 1.1103 1.0659 1.0661 0.0347 0.0444 0.0718 0.1363 0.2253 0.0604 0.0663 0.4290 0.3094 0.4153 0.6763 0.3673 0.6323 0.8664 0.6078 0.7714 0.7702 2.0759 1.6336 0.6656 0.5566 2.1445 1.4267 1.0229 1.0790 0.7841 0.6486 1.7835 1.8936 0.9691 1.5911 0.8994 0.8323 1.0449 0.9775 1.1820 1.5861 1.0208 1.2607 1.5520 1.4537 1.9386 1.3491 1.5525 1.5951 1.9183 6.2460 4.8851 1.4152 4.3232 8.5473 12.8555 12.1723 5.6799 6.0274 6.2694 6.2275 6.2650 6.4239 6.4746 6.6961 8.0598 8.0763 1.5920 0.2201 0.0827 0.4437 16.7496 92.7954 175.4252 1.5629 14.0844 0.1102 2.7548 5.0488 2.8914 1.8699 14.7287 1.6155 7.2668 21.0556 9.2627 57.0496 46.8835 18.2859 22.0955 1.8187 4.5100 13.7838 0.5732 10.5310 11.6490 5.4301 26.6255 8.5120 13.4390 3.4307 61.8918 19.8466 238.2537 15.6109 18.4871 4.6960 6.3173 62.0036 13.9726 1.7732 20.7772 8.1799 6.9224 108.0149 10.9304 98.6235 5.5145 12.4885 7.6822 41.9318 43.5571 38.4034 18.4892 15.1238 4.0558 8.1271 18.1957 29.0616 24.3045 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.03 0.00 0.00 0.04 0.00 -0.02 0.01 0.00 0.03 0.01 0.00 0.08 0.15 0.02 -0.02 0.00 0.00 0.20 0.00 0.00 0.21 -0.19 -0.02 -0.07 -0.19 -0.02 -0.05 0.02 0.00 0.04 0.02 0.00 0.03 0.04 0.00 -0.16 0.04 0.00 -0.17 0.06 0.01 -0.01 0.05 0.01 0.07 0.17 0.02 -0.19 0.30 0.03 0.05 -0.33 -0.02 -0.14 -0.33 -0.03 -0.09 0.06 0.00 -0.32 0.07 0.00 -0.35 0.01 0.00 0.22 0.07 -0.01 -0.20 -0.08 0.02 0.21 0.06 0.02 -0.12 0.02 0.02 -0.17 -0.02 0.03 0.15 -0.02 0.16 0.00 0.00 0.03 -0.09 0.00 0.03 0.00 0.02 -0.19 -0.10 0.03 -0.19 0.11 -0.02 0.02 0.03 0.02 0.02 -0.05 -0.02 0.00 0.04 0.01 0.00 -0.05 0.05 0.07 -0.34 -0.06 0.07 0.31 -0.02 0.15 0.03 -0.04 0.31 -0.01 0.04 -0.31 -0.19 0.04 -0.31 0.22 -0.03 -0.01 0.10 0.02 -0.01 -0.09 -0.10 0.05 0.24 0.07 0.00 -0.10 -0.04 0.00 0.31 -0.06 -0.01 0.38 0.00 -0.01 -0.02 0.01 -0.01 -0.08 -0.03 -0.03 -0.03 0.01 -0.01 -0.10 0.01 -0.01 -0.12 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