Gaussian 09 GINC-KIMIK2122 CBGUSER 000017166 EM64L-G09RevD.01 22-Apr-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 124.09570000000001 0 1 AuxInfo=1/0/N:7,5,3,2,4,6,8,9,10,1/CRV:7.3,8.3,9.3,10.1/rA:26O1CCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;s1s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4318.inp" -scrdir="/scratch/" chk=000017166.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000017166 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 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 3 4 11 12 5 13 14 6 15 16 7 17 18 8 19 20 21 22 23 9 24 10 25 26 1.2251 1.5301 1.5309 1.0966 1.0967 1.5302 1.0971 1.0972 1.5301 1.0975 1.0975 1.5209 1.0967 1.0965 1.5016 1.0969 1.0966 1.0946 1.0944 1.0945 1.3385 1.0876 1.4752 1.0833 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 11 2 2 2 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 21 21 22 6 6 9 8 8 10 1 1 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 21 22 23 22 23 23 9 24 24 10 25 25 9 26 26 111.218 109.5845 109.3917 109.7373 109.6261 107.1947 113.379 109.4285 109.0803 108.9291 109.0721 106.7374 111.273 109.5524 109.3968 109.6187 109.9158 106.9859 113.5629 109.3011 109.3176 108.6558 108.9597 106.8233 111.2703 109.6806 109.6573 110.8513 108.3339 106.9362 110.8564 110.3496 110.8974 108.1828 108.2971 108.1602 123.32 116.483 120.1907 119.1585 122.6305 118.2107 121.9156 121.7489 116.3356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 19 19 20 20 6 6 24 24 8 8 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 21 22 23 21 22 23 21 22 23 9 24 9 24 9 24 10 25 10 25 1 26 1 26 -178.7339 -56.9152 59.5163 59.7567 -178.4246 -61.993 -57.4934 64.3253 -179.2431 178.6985 57.3239 -59.6583 -59.8813 178.744 61.7619 57.5952 -63.7794 179.2384 -177.0733 -55.5733 61.0239 60.8296 -177.6705 -61.0732 -55.319 66.181 -177.2218 178.6623 -58.32 58.8279 -60.0017 63.016 -179.8361 57.3218 -179.6606 -62.5126 -60.0914 -179.924 60.2452 178.0491 58.2165 -61.6143 62.0101 -57.8225 -177.6532 122.2052 -58.7079 -0.1386 178.9483 -117.1784 61.9085 179.7572 -0.4508 0.7027 -179.5053 -179.9909 -0.0179 0.2078 -179.8191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 3823 LenP2D= 12993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.68D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00330 0.00358 0.00367 0.00369 0.00489 0.00744 0.01094 0.01633 0.02038 0.02887 0.03477 0.03479 0.03548 0.03554 0.04126 0.04787 0.04820 0.04848 0.04885 0.05507 0.05541 0.05606 0.07149 0.08192 0.08416 0.08425 0.08431 0.09178 0.12164 0.12258 0.12265 0.12272 0.12848 0.14793 0.16000 0.16000 0.16007 0.16029 0.16132 0.21224 0.21904 0.21911 0.21939 0.21978 0.22037 0.22059 0.24171 0.28289 0.29391 0.29414 0.29810 0.30602 0.31783 0.33381 0.33892 0.33964 0.33978 0.34001 0.34016 0.34048 0.34052 0.34063 0.34070 0.34221 0.34250 0.34292 0.34319 0.34700 0.35224 0.36455 0.59622 0.83477 RFO step: Lambda=-3.28986803D-06. 1 2 3 0.00227157 0.00000367 0.00000000 0.00000995 0.00000987 0.00000987 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 A45 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 2.38711 2.92028 2.91991 2.09884 2.09794 2.92192 2.09807 2.09842 2.93953 2.09421 2.09719 2.91789 2.09670 2.09660 2.84455 2.09122 2.10076 2.09126 2.08953 2.09133 2.58400 2.08745 2.78235 2.07519 2.12178 1.97390 1.90799 1.90755 1.90766 1.90825 1.85469 1.97434 1.90945 1.90962 1.90620 1.90607 1.85431 1.96150 1.91537 1.91060 1.90574 1.90849 1.85931 1.97031 1.90560 1.90541 1.91216 1.91212 1.85463 1.96641 1.91746 1.88229 1.92563 1.90223 1.86655 1.93707 1.94642 1.93711 1.88113 1.87798 1.88134 2.19895 2.02504 2.05911 2.11290 2.12457 2.04571 2.17597 2.10733 1.99989 -3.13838 -1.00917 1.01564 1.01508 -3.13890 -1.11409 -1.00821 1.12099 -3.13738 3.13975 1.01561 -1.01916 -1.01352 -3.13766 1.11076 1.00998 -1.11416 3.13425 -3.13843 -1.00709 1.01361 1.01373 -3.13811 -1.11742 -1.00727 1.12407 -3.13842 3.09473 -1.03385 0.99463 -1.05884 1.09576 3.12425 0.96925 3.12385 -1.13085 -1.04139 -3.13908 1.04612 3.11415 1.01646 -1.08152 1.08599 -1.01170 -3.10969 2.13125 -0.99612 -0.01880 3.13701 -2.06334 1.09247 -3.13239 0.00983 -0.00526 3.13695 -3.13972 0.00498 0.00127 -3.13721 -0.00089 -0.00007 -0.00002 -0.00021 -0.00018 -0.00007 -0.00017 -0.00016 0.00005 -0.00016 -0.00020 -0.00008 -0.00015 -0.00017 0.00016 -0.00015 -0.00021 -0.00016 -0.00018 -0.00016 0.00019 -0.00031 0.00036 -0.00035 -0.00043 0.00004 -0.00002 -0.00003 0.00000 -0.00001 0.00003 0.00019 -0.00005 -0.00006 -0.00007 -0.00006 0.00004 0.00009 -0.00003 -0.00004 -0.00004 -0.00001 0.00002 0.00015 -0.00004 -0.00004 -0.00005 -0.00004 0.00003 0.00005 -0.00005 0.00002 0.00000 0.00000 -0.00001 0.00005 -0.00005 0.00005 -0.00001 -0.00002 -0.00001 -0.00012 -0.00005 0.00018 0.00014 -0.00001 -0.00013 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00004 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00003 0.00002 0.00009 -0.00010 0.00010 -0.00008 -0.00060 0.00003 0.00023 -0.00004 0.00001 -0.00004 0.00004 0.00007 -0.00033 0.00005 0.00003 0.00001 0.00007 0.00006 0.00060 0.00009 -0.00004 0.00004 0.00005 0.00003 -0.00016 -0.00006 0.00081 0.00008 0.00015 -0.00048 -0.00003 0.00016 0.00005 0.00003 0.00033 -0.00014 -0.00011 -0.00003 0.00012 0.00008 0.00009 0.00002 -0.00012 -0.00029 0.00009 0.00017 0.00015 -0.00001 0.00015 0.00009 -0.00010 -0.00016 0.00003 -0.00016 0.00015 0.00049 -0.00016 -0.00039 0.00010 0.00020 -0.00038 0.00010 0.00000 0.00006 0.00003 -0.00046 -0.00019 0.00065 -0.00015 0.00042 -0.00028 -0.00005 0.00067 -0.00082 0.00092 0.00091 0.00094 0.00121 0.00119 0.00122 0.00074 0.00073 0.00076 -0.00060 -0.00063 -0.00058 -0.00093 -0.00096 -0.00091 -0.00049 -0.00053 -0.00048 0.00240 0.00237 0.00253 0.00254 0.00251 0.00268 0.00232 0.00229 0.00245 0.00061 0.00040 0.00087 0.00053 0.00032 0.00079 0.00086 0.00064 0.00112 0.00019 0.00031 0.00046 0.00008 0.00020 0.00035 0.00019 0.00031 0.00046 -0.00016 -0.00018 -0.00012 -0.00014 0.00009 0.00007 -0.00004 -0.00011 -0.00002 -0.00010 0.00016 -0.00055 0.00023 -0.00048 -0.00070 -0.00023 -0.00021 -0.00057 -0.00053 -0.00025 -0.00050 -0.00052 0.00020 -0.00049 -0.00057 -0.00028 -0.00047 -0.00051 0.00016 -0.00047 -0.00058 -0.00047 -0.00051 -0.00049 0.00024 -0.00082 0.00053 -0.00096 -0.00126 0.00030 -0.00008 -0.00036 0.00008 -0.00014 0.00020 0.00087 -0.00006 -0.00021 -0.00037 -0.00036 0.00008 0.00037 -0.00024 0.00007 -0.00028 0.00012 -0.00007 0.00068 -0.00029 -0.00018 -0.00023 -0.00003 -0.00001 0.00029 -0.00055 0.00017 -0.00007 0.00052 -0.00038 0.00021 -0.00018 0.00023 -0.00013 0.00006 -0.00021 -0.00030 -0.00029 0.00060 0.00056 -0.00012 -0.00044 -0.00002 -0.00046 0.00049 -0.00131 -0.00124 -0.00129 -0.00156 -0.00149 -0.00154 -0.00155 -0.00148 -0.00153 -0.00092 -0.00066 -0.00047 -0.00076 -0.00050 -0.00031 -0.00056 -0.00030 -0.00011 -0.00261 -0.00264 -0.00291 -0.00285 -0.00288 -0.00315 -0.00254 -0.00258 -0.00284 0.00157 0.00129 0.00063 0.00133 0.00104 0.00039 0.00115 0.00086 0.00021 -0.00198 -0.00184 -0.00161 -0.00192 -0.00178 -0.00155 -0.00176 -0.00162 -0.00139 -0.00042 -0.00132 0.00014 -0.00076 0.00033 -0.00057 0.00006 -0.00036 0.00097 0.00054 0.00089 -0.00079 0.00129 -0.00038 -0.00131 -0.00020 0.00002 -0.00061 -0.00052 -0.00028 -0.00046 -0.00045 -0.00013 -0.00044 -0.00054 -0.00027 -0.00040 -0.00045 0.00076 -0.00039 -0.00061 -0.00043 -0.00046 -0.00045 0.00008 -0.00087 0.00134 -0.00087 -0.00111 -0.00018 -0.00011 -0.00020 0.00013 -0.00012 0.00052 0.00074 -0.00018 -0.00025 -0.00025 -0.00027 0.00018 0.00039 -0.00035 -0.00022 -0.00019 0.00029 0.00008 0.00068 -0.00014 -0.00009 -0.00033 -0.00018 0.00002 0.00013 -0.00040 0.00066 -0.00023 0.00013 -0.00028 0.00041 -0.00056 0.00032 -0.00013 0.00013 -0.00018 -0.00076 -0.00048 0.00125 0.00041 0.00030 -0.00072 -0.00001 0.00027 -0.00026 -0.00038 -0.00033 -0.00035 -0.00035 -0.00029 -0.00032 -0.00080 -0.00075 -0.00077 -0.00152 -0.00129 -0.00105 -0.00169 -0.00146 -0.00122 -0.00106 -0.00082 -0.00059 -0.00021 -0.00028 -0.00037 -0.00031 -0.00037 -0.00047 -0.00023 -0.00029 -0.00039 0.00219 0.00168 0.00151 0.00186 0.00135 0.00118 0.00201 0.00150 0.00133 -0.00180 -0.00154 -0.00115 -0.00184 -0.00158 -0.00119 -0.00158 -0.00132 -0.00093 -0.00059 -0.00150 0.00002 -0.00090 0.00041 -0.00050 0.00002 -0.00048 0.00094 0.00044 0.00105 -0.00134 0.00153 -0.00086 2.38580 2.92008 2.91993 2.09823 2.09743 2.92164 2.09761 2.09797 2.93941 2.09378 2.09665 2.91762 2.09630 2.09614 2.84531 2.09083 2.10014 2.09083 2.08907 2.09088 2.58408 2.08658 2.78369 2.07432 2.12068 1.97372 1.90788 1.90735 1.90779 1.90813 1.85522 1.97508 1.90927 1.90937 1.90595 1.90580 1.85448 1.96188 1.91502 1.91038 1.90555 1.90878 1.85939 1.97099 1.90546 1.90533 1.91183 1.91193 1.85466 1.96654 1.91706 1.88295 1.92540 1.90236 1.86627 1.93748 1.94586 1.93743 1.88100 1.87811 1.88116 2.19819 2.02456 2.06036 2.11332 2.12487 2.04500 2.17596 2.10760 1.99963 -3.13876 -1.00950 1.01528 1.01473 -3.13920 -1.11441 -1.00901 1.12024 -3.13816 3.13823 1.01433 -1.02021 -1.01521 -3.13912 1.10953 1.00892 -1.11498 3.13367 -3.13864 -1.00737 1.01323 1.01343 -3.13848 -1.11788 -1.00750 1.12377 -3.13881 3.09692 -1.03217 0.99614 -1.05698 1.09711 3.12543 0.97126 3.12535 -1.12952 -1.04318 -3.14062 1.04497 3.11231 1.01488 -1.08272 1.08441 -1.01302 -3.11062 2.13067 -0.99763 -0.01878 3.13611 -2.06292 1.09197 -3.13237 0.00935 -0.00432 3.13740 -3.13867 0.00364 0.00280 -3.13807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000890 0.000126 0.008188 0.002271 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.067205e-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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 3 4 11 12 5 13 14 6 15 16 7 17 18 8 19 20 21 22 23 9 24 10 25 26 1.2632 1.5453 1.5451 1.1107 1.1102 1.5462 1.1103 1.1104 1.5555 1.1082 1.1098 1.5441 1.1095 1.1095 1.5053 1.1066 1.1117 1.1066 1.1057 1.1067 1.3674 1.1046 1.4724 1.0981 1.1228 -DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0004 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 3 3 3 4 4 11 2 2 2 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 21 21 22 6 6 9 8 8 10 1 1 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 21 22 23 22 23 23 9 24 24 10 25 25 9 26 26 113.096 109.3197 109.2946 109.3011 109.3346 106.266 113.1214 109.4033 109.4132 109.217 109.2099 106.2439 112.3856 109.7429 109.4695 109.1909 109.3485 106.5305 112.8906 109.1826 109.1721 109.5589 109.5562 106.2627 112.6669 109.8626 107.8473 110.3302 108.9898 106.9454 110.9859 111.5218 110.9881 107.7809 107.6005 107.7929 125.9908 116.026 117.9784 121.0605 121.7287 117.2108 124.6738 120.7409 114.5851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 4 4 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 19 19 20 20 6 6 24 24 8 8 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 21 22 23 21 22 23 21 22 23 9 24 9 24 9 24 10 25 10 25 1 26 1 -179.8158 -57.8214 58.1917 58.1596 -179.846 -63.8329 -57.7664 64.228 -179.7589 179.8944 58.1904 -58.3934 -58.0705 -179.7745 63.6416 57.8674 -63.8366 179.5796 -179.8188 -57.7021 58.0754 58.0825 -179.8007 -64.0233 -57.7125 64.4042 -179.8184 177.3152 -59.2355 56.9884 -60.6669 62.7824 179.0063 55.5341 178.9834 -64.7927 -59.6671 -179.856 59.9384 178.4277 58.2388 -61.9667 62.2226 -57.9663 -178.1718 122.1118 -57.0736 -1.0772 179.7374 -118.2204 62.5942 -179.4727 0.5631 -0.3016 179.7342 -179.8928 0.2854 0.073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 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 0 124.09570000000001 AuxInfo=1/0/N:7,5,3,2,4,6,8,9,10,1/CRV:7.3,8.3,9.3,10.1/rA:26O1CCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;s1s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.187421 0.000000 8.260490 1.530142 0.000000 5.826052 1.530921 2.525996 0.000000 9.625352 2.557551 1.530203 3.906574 0.000000 4.860850 2.526797 3.886277 1.530106 5.083705 0.000000 10.766366 3.919701 2.552508 5.078216 1.520888 6.404975 0.000000 3.546739 3.860493 5.028612 2.502641 6.373405 1.501645 7.580803 0.000000 2.363912 4.871652 6.047329 3.574755 7.363487 2.500905 8.581797 1.338458 0.000000 1.225121 6.183322 7.249735 4.773024 8.643090 3.843640 9.777961 2.427294 1.475204 0.000000 7.616018 1.096640 2.160760 2.163395 2.802349 2.766838 4.202398 4.150623 5.260964 6.564664 0.000000 7.221040 1.096739 2.158369 2.162050 2.781864 2.746955 4.217364 4.150595 4.932696 6.339631 1.765377 0.000000 8.073212 2.159082 1.097064 2.737397 2.152725 4.156242 2.798301 5.131413 5.999308 7.140637 3.065051 2.513399 0.000000 8.446582 2.154753 1.097250 2.752866 2.154702 4.177841 2.758127 5.147619 6.286953 7.360487 2.495597 3.060515 1.760918 0.000000 5.594927 2.161649 2.742919 1.097465 4.172371 2.161780 5.185513 2.747767 3.534487 4.645780 3.068519 2.515954 2.495846 3.070210 0.000000 6.083570 2.159667 2.759159 1.097478 4.195596 2.165577 5.189439 2.731267 3.963787 4.936169 2.501911 3.066265 3.068787 2.530252 1.764259 0.000000 9.949013 2.765779 2.157200 4.195219 1.096657 5.199588 2.140752 6.554567 7.623017 8.922740 2.561348 3.069587 3.057875 2.519469 4.706578 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8.786346 9.897927 4.393334 4.763439 3.176736 2.578652 5.411462 5.108384 2.496420 3.062982 6.959665 6.733161 1.774347 1.772676 0.000000 3.849453 4.250676 5.253732 2.828267 6.660319 2.212304 7.762152 1.087571 2.106735 2.627347 4.443324 4.771223 5.407666 5.142044 3.146618 2.611912 6.796189 7.021992 3.105475 2.552070 7.920672 8.716859 7.720294 0.000000 2.636351 4.984514 6.214872 3.896964 7.415224 2.768734 8.686887 2.128050 1.083274 2.204666 5.428678 4.803376 6.116924 6.629638 3.775580 4.526812 7.708475 7.311585 2.439301 3.482032 8.681934 9.523406 9.020514 3.086994 0.000000 2.034393 6.372337 7.342180 4.892739 8.789900 4.124399 9.850493 2.622767 2.199009 1.102746 6.689085 6.706841 7.280871 7.287468 4.840224 4.806616 9.032561 9.047977 4.631883 4.585997 9.861660 10.835945 9.848238 2.344866 3.147671 0.000000 6.4783958 0.2828510 0.2791722 -9.89915 -9.89165 -9.88696 -9.88648 -9.87735 -0.96472 -0.76084 -0.73271 -0.70022 -0.65410 -0.59676 -0.54496 -0.52962 -0.51934 -0.51732 -0.44892 -0.43015 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2.38184 0.00750 -0.48083 -0.73559 1.27583 1.29041 -0.26095 -0.66446 1.00986 -0.01623 -0.02948 -1.75691 -0.07508 -0.01947 -0.02553 -0.01508 -0.01573 -0.02141 0.00949 -0.00907 -0.05257 -0.12927 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 24 H 1S 2S 25 H 1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13250 0.85919 0.97842 0.84121 1.14276 0.97584 1.26512 0.27706 0.34716 0.36707 1.17426 0.81420 0.72585 0.60339 0.86577 0.89408 0.91468 0.04656 0.14743 0.19125 1.17427 0.81422 0.72636 0.59732 0.86848 0.89198 0.91233 0.04119 0.15384 0.17910 1.17427 0.81421 0.72694 0.60309 0.85960 0.89476 0.91706 0.03901 0.15858 0.19667 1.17426 0.81426 0.72615 0.58840 0.86351 0.89763 0.91367 0.05282 0.15043 0.18702 1.17423 0.81418 0.72725 0.64037 0.87154 0.89987 0.92456 0.06981 0.15818 0.19263 1.17422 0.81434 0.72668 0.67018 0.89705 0.90645 0.91994 0.17362 0.19308 0.22236 1.17450 0.81396 0.76713 0.47605 0.90745 0.71959 0.94131 0.03856 0.20583 0.08775 1.17442 0.81404 0.76324 0.49011 0.89985 0.78475 0.94044 0.05019 0.21018 0.14986 1.17461 0.81399 0.80252 0.43997 0.86368 0.70072 0.94585 0.08893 0.16093 0.13301 0.51870 0.28302 0.51889 0.27985 0.51876 0.28486 0.51874 0.28969 0.51753 0.26106 0.51874 0.27635 0.51945 0.28174 0.51939 0.27956 0.51715 0.26074 0.51391 0.26730 0.51552 0.27227 0.51576 0.26497 0.51552 0.27291 0.51986 0.24023 0.51637 0.20771 0.51985 0.31444 4.3113 1.1848 -1.3276 4.6641 -92.2233 -63.8469 -59.8759 -4.2388 6.5584 0.5036 -20.2413 8.1352 12.1062 -4.2388 6.5584 0.5036 133.7163 0.0707 0.3798 -11.5694 30.5971 -30.4959 -20.2419 0.6362 0.2990 -6.4287 -5864.3818 -216.4340 -146.4699 -111.5583 168.7111 24.2638 -11.2966 -7.4836 -1.9855 -855.6797 -795.5558 -64.4198 17.1317 -0.2567 5.8068 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 0 124.09570000000001 AuxInfo=1/0/N:7,5,3,2,4,6,8,9,10,1/CRV:7.3,8.3,9.3,10.1/rA:26O1CCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;s1s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.364531 0.000000 8.475749 1.545343 0.000000 5.972201 1.545150 2.578546 0.000000 9.852230 2.579811 1.546212 3.961626 0.000000 4.979966 2.576409 3.963153 1.555534 5.156169 0.000000 11.010427 3.958429 2.575324 5.153869 1.544083 6.500580 0.000000 3.643446 3.918641 5.125495 2.547592 6.465392 1.505270 7.700634 0.000000 2.424813 4.989438 6.201632 3.664817 7.522177 2.560223 8.759661 1.367394 0.000000 1.263204 6.293614 7.399740 4.861034 8.797720 3.900786 9.955372 2.472872 1.472358 0.000000 7.768508 1.110657 2.181127 2.180716 2.810390 2.801092 4.248014 4.188499 5.355747 6.652233 0.000000 7.422056 1.110183 2.180449 2.180798 2.806721 2.799815 4.247254 4.215317 5.066191 6.467215 1.776739 0.000000 8.326558 2.181907 1.110251 2.807731 2.180256 4.255027 2.803052 5.261745 6.186938 7.329154 3.097766 2.538390 0.000000 8.640843 2.182172 1.110433 2.810864 2.180299 4.258264 2.800099 5.243891 6.429697 7.497074 2.536573 3.097368 1.776358 0.000000 5.748914 2.184601 2.815084 1.108209 4.256650 2.186581 5.280127 2.801777 3.629541 4.743224 3.098726 2.540171 2.588141 3.141877 0.000000 6.194006 2.182247 2.813023 1.109785 4.255578 2.189795 5.277622 2.765168 4.027589 4.996989 2.535331 3.097524 3.137312 2.588548 1.777530 0.000000 10.154922 2.804422 2.179272 4.247271 1.109528 5.268538 2.182274 6.629763 7.766846 9.055212 2.577418 3.124731 3.094457 2.535567 4.787787 4.445923 0.000000 9.891282 2.807163 2.179093 4.247095 1.109471 5.269077 2.182197 6.646358 7.569849 8.918922 3.134696 2.576633 2.532798 3.094406 4.445382 4.787039 1.775228 0.000000 5.049246 2.820198 4.261352 2.194092 5.286940 1.106624 6.691329 2.155906 2.694252 4.160684 3.144271 2.588034 4.454238 4.800286 2.540273 3.105695 5.462052 5.164637 0.000000 5.595623 2.772603 4.217999 2.171512 5.237621 1.111673 6.643641 2.142587 3.249741 4.492125 2.535329 3.093628 4.759933 4.419176 3.088663 2.529373 5.112643 5.413383 1.782567 0.000000 10.936395 4.281865 2.840961 5.311262 2.198363 6.719728 1.106647 7.831409 8.788811 9.943629 4.813251 4.472595 2.615386 3.159965 5.203518 5.496608 3.108868 2.549141 6.851136 7.034836 0.000000 11.968172 4.778016 3.539214 6.094152 2.204433 7.353163 1.105731 8.627649 9.679167 10.922477 4.937215 4.934312 3.818826 3.817883 6.269099 6.267890 2.531169 2.529383 7.468233 7.418935 1.787362 0.000000 11.179312 4.281455 2.843130 5.313605 2.198419 6.721064 1.106684 7.819466 8.962268 10.069296 4.469050 4.812042 3.167961 2.614529 5.503189 5.203044 2.547590 3.108800 7.080776 6.806113 1.786076 1.787528 0.000000 3.923021 4.296482 5.333050 2.863879 6.735918 2.223787 7.869121 1.104633 2.123021 2.660666 4.474567 4.828759 5.520448 5.217803 3.191152 2.629434 6.849276 7.084268 3.124109 2.580735 8.037222 8.837028 7.832131 0.000000 2.693861 5.130482 6.397532 4.004580 7.606888 2.843712 8.892027 2.157556 1.098142 2.202820 5.551035 4.965496 6.328574 6.800518 3.883244 4.611314 7.892691 7.493223 2.522299 3.575574 8.880634 9.754063 9.224116 3.116629 0.000000 2.075171 6.442886 7.449588 4.947321 8.899622 4.154079 9.986887 2.649263 2.191824 1.122800 6.737492 6.798371 7.430281 7.379273 4.909381 4.829632 9.113435 9.156482 4.672938 4.633219 10.013563 10.987415 9.976703 2.348920 3.154687 0.000000 6.6414442 0.2714771 0.2679856 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= 127 128 128 128 128 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 3799 LenP2D= 12896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.80D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 127 127 127 127 127 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -426.877676756105 -426.977737736973 -0.100060980868 -427.073027277768 -0.095289540795 -424.703909066211 2.369118211557 -426.899701209187 -2.195792142976 -427.152612507425 -0.252911298238 -427.162359061091 -0.009746553666 -427.162901634280 -0.000542573189 -427.162907426746 -0.000005792467 -427.162909586096 -0.000002159350 -427.162861750307 0.000047835789 -427.162861817981 -0.000000067674 -427.162861817883 0.000000000097 -427.162861824254 -0.000000006371 -427.162861825396 -0.000000001141 -427.162861825453 -0.000000000057 -427.162861825466 -0.000000000013 -427.162861825 17 4.254873579833e+02 -1.950419524246e+03 6.191666532829e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780005. IVT= 72722 IEndB= 72722 NGot= 2818572288 MDV= 2779968536 LenX= 2779968536 LenY= 2779950671 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.69621307e+00 4.66132156e-01 -5.22328390e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.048896082 -0.014216722 0.024735522 0.001522660 -0.007317287 -0.002813989 0.003224803 0.002960013 0.001659388 0.004345522 0.004668889 0.002174487 -0.002008870 0.002020812 0.000076828 -0.007422013 -0.003996267 -0.004436418 0.002496394 -0.001279408 0.000155636 0.023109400 0.012930661 0.001838443 -0.020202369 -0.008954473 -0.006480317 0.035743719 0.012200466 -0.002928345 0.001099321 0.007542578 -0.002551269 -0.000517892 0.002000743 0.007732596 -0.001771590 -0.007580739 0.002373918 0.000343551 -0.001856695 -0.008026839 -0.001442751 -0.005879768 0.002192952 0.000048518 -0.001494430 -0.007219371 0.000091119 0.008180540 -0.001725927 -0.001079372 0.002117575 0.007924177 -0.001673797 0.000619235 0.005694966 0.003874909 0.007809517 -0.003639406 0.000281739 -0.007421928 0.001863763 0.007356580 0.000917556 0.001676984 0.001381924 -0.001566994 -0.007278790 -0.001080379 -0.002375877 -0.009405010 -0.001300677 0.000669753 0.008558113 0.002475635 -0.000697749 -0.012152091 0.048896082 0.009629859 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -427.168540509425 -427.170089794091 -0.001549284667 -427.170072920906 0.000016873185 -427.170099901304 -0.000026980398 -427.170111654514 -0.000011753210 -427.170116822854 -0.000005168340 -427.170067812350 0.000049010504 -427.170067877055 -0.000000064705 -427.170067861551 0.000000015504 -427.170067879769 -0.000000018218 -427.170067880224 -0.000000000455 -427.170067880351 -0.000000000127 -427.170067880362 -0.000000000011 -427.170067880 13 4.248433738467e+02 -1.935023432486e+03 6.118361739404e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780005. IVT= 72722 IEndB= 72722 NGot= 2818572288 MDV= 2779968536 LenX= 2779968536 LenY= 2779950671 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -18.755849 -9.980704 -9.938674 -9.917835 -9.916408 -9.907120 -9.899013 -9.894233 -9.894076 -9.883871 -0.943479 -0.756099 -0.727981 -0.696486 -0.652790 -0.598476 -0.547636 -0.528579 -0.518861 -0.513702 -0.443931 -0.425134 -0.407711 -0.399891 -0.384421 -0.367620 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 24 H 1S 2S 25 H 1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13258 0.85912 0.98121 0.86022 1.10742 0.96859 1.27597 0.27886 0.35455 0.39294 1.17431 0.81423 0.72430 0.61899 0.85648 0.88788 0.90791 0.04485 0.14680 0.18313 1.17432 0.81424 0.72487 0.61361 0.85833 0.88553 0.90603 0.04231 0.15302 0.18132 1.17432 0.81423 0.72559 0.62012 0.84815 0.88731 0.91109 0.04357 0.16053 0.19258 1.17431 0.81429 0.72460 0.60728 0.85285 0.88810 0.90789 0.05329 0.14808 0.18380 1.17427 0.81420 0.72552 0.65577 0.86205 0.89255 0.92120 0.06984 0.15512 0.19012 1.17426 0.81436 0.72487 0.68501 0.88873 0.89713 0.91327 0.17666 0.19455 0.22475 1.17455 0.81399 0.76782 0.49050 0.90175 0.70734 0.93215 0.03259 0.20815 0.08117 1.17445 0.81408 0.76228 0.49731 0.89330 0.77822 0.93323 0.04327 0.21708 0.14677 1.17466 0.81404 0.80001 0.44834 0.85441 0.68994 0.93607 0.08236 0.17014 0.13500 0.51303 0.29818 0.51334 0.29175 0.51313 0.29521 0.51321 0.29814 0.51299 0.27069 0.51343 0.28798 0.51396 0.29078 0.51392 0.28983 0.51245 0.26670 0.50698 0.28093 0.51072 0.27853 0.51111 0.27159 0.51075 0.27927 0.51279 0.26351 0.51018 0.22606 0.51124 0.33249 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 O C C C C C C C C C H H H H H H H H H H H H H H H H -0.211484 -0.358869 -0.353587 -0.377499 -0.354487 -0.460627 -0.693603 -0.110015 -0.259993 -0.104970 0.188788 0.194914 0.191663 0.188649 0.216320 0.198589 0.195262 0.196252 0.220849 0.212095 0.210746 0.217306 0.209978 0.223694 0.263765 0.156264 0.00000 1.87390473e+00 4.78856045e-01 -4.70423946e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7630 1.2171 -1.1957 5.0594 -95.2196 -64.1105 -60.0525 -4.6483 5.8184 0.4549 -22.0920 9.0170 13.0750 -4.6483 5.8184 0.4549 165.4920 -0.3772 1.1524 -9.3293 31.3089 -27.4292 -19.7626 0.3685 0.6436 -5.4558 -6233.6145 -215.9765 -145.4043 -130.2687 147.7491 27.2195 -13.5093 -11.6145 -3.4747 -891.8807 -828.0884 -64.1332 14.4620 -2.1207 6.9057 0 -427.1700679 6.444E-9 2.211E-4 -16.4248949,6.7039375,9.7209574,-3.4559128,4.325845,0.3381737 C01 [X(C9H16O1)] 1.8739047 0.478856 -0.4704239 @ 0.000714190 0.000287614 -0.000459336 -0.000005129 0.000125024 0.000025996 -0.000043734 0.000048262 0.000031333 0.000030226 -0.000124097 -0.000083685 0.000068062 -0.000050626 0.000014092 0.000079969 0.000236759 0.000027038 0.000038244 -0.000046053 -0.000023315 -0.000123332 -0.000178680 -0.000482927 0.000228377 0.000278363 0.000549285 -0.000961495 -0.000641059 -0.000020680 -0.000008360 -0.000203516 0.000057270 0.000002896 -0.000082406 -0.000168354 0.000044531 0.000156115 -0.000046415 -0.000000088 0.000061234 0.000157156 0.000026048 0.000149355 -0.000058079 0.000017753 0.000036696 0.000195050 -0.000005531 -0.000142186 0.000050285 -0.000008700 -0.000036709 -0.000163026 0.000038729 -0.000013082 -0.000143145 -0.000046621 -0.000169420 0.000133850 0.000061139 0.000142026 -0.000054307 -0.000160117 -0.000042772 -0.000068684 0.000019070 0.000013587 0.000163247 0.000106766 0.000127110 0.000293103 -0.000053215 -0.000067964 -0.000341351 -0.000059675 0.000136425 0.000415597 124.09570000000001 AuxInfo=1/0/N:7,5,3,2,4,6,8,9,10,1/CRV:7.3,8.3,9.3,10.1/rA:26O1CCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;s1s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000017166 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:7,5,3,2,4,6,8,9,10,1/CRV:7.3,8.3,9.3,10.1/rA:26O1CCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;s1s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4988.inp" -scrdir="/scratch/" chk=000017166-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000017166 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 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000969 0.000228 0.062918 0.021840 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.146940e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 471.1737983088 132 304 132 39 39 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 26 26 26 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 0 124.09570000000001 AuxInfo=1/0/N:7,5,3,2,4,6,8,9,10,1/CRV:7.3,8.3,9.3,10.1/rA:26O1CCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;s1s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.364531 0.000000 8.475750 1.545343 0.000000 5.972201 1.545150 2.578547 0.000000 9.852229 2.579811 1.546212 3.961626 0.000000 4.979966 2.576409 3.963154 1.555534 5.156169 0.000000 11.010427 3.958430 2.575325 5.153869 1.544083 6.500581 0.000000 3.643446 3.918641 5.125496 2.547592 6.465392 1.505270 7.700635 0.000000 2.424814 4.989437 6.201632 3.664817 7.522176 2.560223 8.759661 1.367393 0.000000 1.263204 6.293614 7.399741 4.861034 8.797720 3.900786 9.955372 2.472872 1.472358 0.000000 7.768508 1.110656 2.181127 2.180715 2.810390 2.801092 4.248015 4.188499 5.355746 6.652233 0.000000 7.422057 1.110183 2.180448 2.180798 2.806720 2.799816 4.247254 4.215317 5.066191 6.467216 1.776738 0.000000 8.326559 2.181907 1.110251 2.807732 2.180255 4.255028 2.803052 5.261746 6.186939 7.329155 3.097765 2.538390 0.000000 8.640843 2.182172 1.110434 2.810865 2.180299 4.258265 2.800099 5.243892 6.429697 7.497074 2.536573 3.097368 1.776358 0.000000 5.748914 2.184600 2.815085 1.108210 4.256650 2.186581 5.280128 2.801777 3.629541 4.743224 3.098726 2.540171 2.588141 3.141877 0.000000 6.194007 2.182247 2.813023 1.109785 4.255577 2.189796 5.277622 2.765169 4.027589 4.996989 2.535331 3.097524 3.137312 2.588548 1.777531 0.000000 10.154923 2.804423 2.179272 4.247272 1.109528 5.268539 2.182274 6.629764 7.766847 9.055213 2.577419 3.124732 3.094457 2.535568 4.787788 4.445924 0.000000 9.891282 2.807163 2.179092 4.247095 1.109470 5.269077 2.182197 6.646358 7.569849 8.918922 3.134695 2.576632 2.532797 3.094406 4.445382 4.787039 1.775228 0.000000 5.049246 2.820199 4.261352 2.194092 5.286940 1.106624 6.691330 2.155906 2.694252 4.160684 3.144271 2.588035 4.454239 4.800287 2.540273 3.105697 5.462053 5.164638 0.000000 5.595623 2.772603 4.218000 2.171512 5.237620 1.111673 6.643641 2.142588 3.249740 4.492125 2.535329 3.093628 4.759933 4.419176 3.088663 2.529374 5.112644 5.413383 1.782567 0.000000 10.936395 4.281865 2.840960 5.311262 2.198362 6.719728 1.106646 7.831409 8.788811 9.943629 4.813250 4.472595 2.615385 3.159965 5.203518 5.496607 3.108868 2.549140 6.851136 7.034836 0.000000 11.968172 4.778017 3.539214 6.094153 2.204434 7.353164 1.105731 8.627650 9.679167 10.922477 4.937215 4.934312 3.818826 3.817882 6.269100 6.267890 2.531169 2.529383 7.468234 7.418935 1.787362 0.000000 11.179312 4.281456 2.843130 5.313606 2.198420 6.721064 1.106684 7.819467 8.962267 10.069296 4.469050 4.812041 3.167960 2.614528 5.503190 5.203043 2.547590 3.108800 7.080777 6.806113 1.786076 1.787528 0.000000 3.923021 4.296481 5.333050 2.863878 6.735917 2.223787 7.869121 1.104632 2.123021 2.660667 4.474566 4.828759 5.520448 5.217802 3.191151 2.629435 6.849276 7.084267 3.124109 2.580734 8.037222 8.837027 7.832130 0.000000 2.693861 5.130482 6.397533 4.004580 7.606888 2.843712 8.892027 2.157556 1.098142 2.202820 5.551035 4.965496 6.328575 6.800518 3.883244 4.611314 7.892692 7.493223 2.522299 3.575574 8.880634 9.754064 9.224117 3.116629 0.000000 2.075172 6.442886 7.449588 4.947321 8.899622 4.154079 9.986888 2.649263 2.191825 1.122800 6.737492 6.798371 7.430282 7.379274 4.909381 4.829633 9.113436 9.156482 4.672939 4.633219 10.013562 10.987415 9.976703 2.348920 3.154688 0.000000 C9H16O 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 0 124.09570000000001 AuxInfo=1/0/N:7,5,3,2,4,6,8,9,10,1/CRV:7.3,8.3,9.3,10.1/rA:26O1CCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;s1s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 6.6414422 0.2714771 0.2679855 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= 4278 NPrTT= 21168 LenC2= 3799 LenP2D= 12896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.80D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 127 127 127 127 127 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -426.902406156346 -426.992522404442 -0.090116248096 -427.049001461929 -0.056479057487 -426.616147252747 0.432854209182 -427.132778853355 -0.516631600607 -427.168869677973 -0.036090824618 -427.169836108314 -0.000966430341 -427.169908333463 -0.000072225149 -427.169922680213 -0.000014346750 -427.170012410145 -0.000089729932 -427.170012151270 0.000000258875 -427.170012497027 -0.000000345757 -427.170012510414 -0.000000013387 -427.170012517942 -0.000000007527 -427.170012519050 -0.000000001109 -427.170012519061 -0.000000000010 -427.170012519068 -0.000000000007 -427.170012519 17 4.248435683293e+02 -1.935023617492e+03 6.118362383344e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780229. IVT= 72946 IEndB= 72946 NGot= 2818572288 MDV= 2779968312 LenX= 2779968312 LenY= 2779950447 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714912. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.48D-15 1.23D-09 XBig12= 2.74D+02 1.43D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.48D-15 1.23D-09 XBig12= 1.46D+02 2.43D+00. 78 vectors produced by pass 2 Test12= 4.48D-15 1.23D-09 XBig12= 4.16D-01 6.33D-02. 77 vectors produced by pass 3 Test12= 4.48D-15 1.23D-09 XBig12= 1.14D-04 1.24D-03. 33 vectors produced by pass 4 Test12= 4.48D-15 1.23D-09 XBig12= 3.29D-09 8.10D-06. 3 vectors produced by pass 5 Test12= 4.48D-15 1.23D-09 XBig12= 1.13D-13 6.39D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 347 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.918 -9.792 77.791 -9.972 -2.149 84.328 249.928 -28.850 125.722 -43.980 2.049 155.533 (Enter /mnt/data/applications/G09/g09/l716.exe) PT473.800S 2017-04-22T20:23:37.000+02:00 -18.75585 -9.98070 -9.93868 -9.91784 -9.91641 -9.90711 -9.89900 -9.89422 -9.89407 -9.88387 -0.94348 -0.75610 -0.72798 -0.69648 -0.65279 -0.59847 -0.54764 -0.52858 -0.51886 -0.51370 -0.44393 -0.42513 -0.40771 -0.39989 -0.38442 -0.36762 -0.36006 -0.35301 -0.34461 -0.34129 -0.33457 -0.31773 -0.30958 -0.29373 -0.28983 -0.28116 -0.28095 -0.24478 -0.19961 -0.09852 0.00563 0.07296 0.08042 0.08756 0.09558 0.10537 0.11518 0.12913 0.13475 0.13818 0.15003 0.15098 0.16245 0.16523 0.17163 0.17475 0.18060 0.18494 0.19038 0.20312 0.21753 0.22909 0.23573 0.24210 0.25962 0.26460 0.27071 0.27382 0.28675 0.29483 0.29877 0.30980 0.32249 0.32892 0.33347 0.35619 0.36308 0.37786 0.38004 0.39404 0.40916 0.43012 0.43550 0.44092 0.47483 0.48215 0.48874 0.49910 0.50854 0.54366 0.55631 0.59424 0.68091 0.69374 0.73237 0.76052 0.80919 0.82126 0.83123 0.86903 0.88988 0.93209 0.94955 0.98103 0.99039 0.99582 1.00413 1.06771 1.07949 1.09155 1.09532 1.13514 1.14887 1.16524 1.18718 1.20099 1.23528 1.27433 1.33058 1.36488 1.48567 1.66581 22.35421 22.47827 22.51163 22.56889 22.61137 22.64366 22.66229 22.67287 22.69784 41.52937 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 O C C C C C C C C C H H H H H H H H H H H H H H H H -0.211479 -0.358831 -0.353598 -0.377447 -0.354357 -0.460687 -0.693700 -0.109967 -0.260065 -0.104960 0.188772 0.194909 0.191658 0.188648 0.216294 0.198589 0.195229 0.196225 0.220858 0.212104 0.210763 0.217317 0.209993 0.223679 0.263798 0.156256 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.211479 0.024850 0.026707 0.037436 0.037098 -0.027726 -0.055627 0.113712 0.003733 0.051295 0.00000 -1.86921858e+00 3.71277860e-01 5.74789356e-01 1.59918319e+02 -9.79168074e+00 7.77909638e+01 -9.97201622e+00 -2.14949750e+00 8.43277785e+01 -17.7092 -3.5604 -0.0010 -0.0008 -0.0008 14.1120 28.4296 43.1336 64.0591 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1317 42.9254 63.8568 85.3580 115.0849 130.4748 146.1854 174.5733 227.8233 237.6568 237.7716 310.9918 408.2732 434.6633 493.5400 557.6518 722.7044 736.5014 780.2888 824.1734 880.1783 888.9613 967.8123 973.2807 999.8567 1001.6480 1009.0520 1045.3236 1063.9779 1077.6194 1110.1126 1114.8186 1162.3225 1190.0765 1217.8983 1232.5730 1258.5625 1269.5055 1284.6340 1286.7747 1293.2320 1296.1923 1322.7090 1344.0354 1352.7194 1383.1011 1389.4655 1453.6420 1462.3035 1464.8797 1472.8892 1478.2313 1481.2985 1487.8499 1601.5964 1649.4517 2846.7025 2949.8585 2952.6553 2954.0379 2964.3354 2969.3790 2970.5842 2986.9707 3001.5623 3017.9285 3030.0214 3044.7163 3059.5919 3067.1289 3069.8652 3125.2677 4.4262 2.2758 2.3077 2.7074 1.8723 2.4840 2.5529 4.1133 2.7566 1.9379 1.5877 2.8371 2.8982 3.3144 2.7800 4.0876 1.0640 1.1051 1.1980 1.4257 1.3339 1.8583 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