Gaussian 09 GINC-KIMIK2075 CBGUSER 000176464 EM64L-G09RevD.01 20-Sep-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 142.09109999999998 0 1 AuxInfo=1/0/N:10,6,9,4,11,8,7,5,3,2,1/CRV:1.3,3.3,6.3,7.3,8.3,11.1/rA:20O1ONCC3CC3C3C3C3CHHHHHHHHH/rB:;;s3;s3;s4;s1s5s6;s5;s3;s8s9;s2s8;s4;s4;s6;s6;s9;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26735.inp" -scrdir="/scratch/" chk=000176464.chk nprocshared=4 mem=3800MB #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 000176464 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 4 5 5 6 6 6 8 8 9 9 10 11 11 7 11 20 4 5 9 6 12 13 7 8 7 14 15 10 11 10 16 17 18 19 1.2209 1.4282 0.9727 1.4485 1.3596 1.3473 1.5498 1.0935 1.0935 1.4243 1.3686 1.5318 1.0939 1.0939 1.4312 1.4741 1.3872 1.0809 1.0817 1.0946 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 5 3 3 3 6 6 12 3 3 7 4 4 4 7 7 14 1 1 5 5 5 10 3 3 10 8 8 9 2 2 2 8 8 18 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 20 5 9 9 6 12 13 12 13 13 7 8 8 7 14 15 14 15 15 5 6 6 10 11 11 10 16 16 9 17 17 8 18 19 18 19 19 107.5129 112.9491 135.1483 111.9025 103.9298 108.6265 108.6291 112.2309 112.2301 110.8536 111.6227 108.008 140.3693 105.2741 110.994 110.9983 109.7782 109.7986 109.9017 128.1038 125.672 106.2241 105.8571 127.42 126.7229 105.8382 122.6758 131.486 108.3942 126.5969 125.0088 110.0554 107.7146 108.5026 110.8671 111.9814 107.5768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 5 5 5 9 9 9 4 4 9 9 4 4 5 5 3 3 3 12 12 12 13 13 13 3 3 8 8 3 3 7 7 4 4 14 14 15 15 5 5 11 11 5 5 5 10 10 10 3 3 16 16 2 2 2 3 3 3 3 3 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 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 4 4 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 10 10 10 10 8 18 19 6 12 13 6 12 13 7 8 7 8 10 16 10 16 7 14 15 7 14 15 7 14 15 1 6 1 6 10 11 10 11 1 5 1 5 1 5 9 17 9 17 2 18 19 2 18 19 8 17 8 17 -65.0313 173.9926 57.8129 -0.0586 -119.7249 119.6081 179.9925 60.3262 -60.3408 0.0304 -179.9526 179.9916 0.0086 179.9445 -0.0527 -0.0048 179.998 0.062 -118.6564 118.8069 117.2476 -1.4708 -124.0075 -117.1263 124.1553 1.6186 179.9989 0.013 -0.0265 179.9877 -0.0085 179.9819 -179.9837 0.0067 179.9667 -0.047 -60.504 119.4823 60.4217 -119.5921 0.0057 -179.9779 -179.9848 0.0316 90.0088 -150.925 -30.7668 -90.0027 29.0635 149.2217 -0.0007 179.9833 179.9962 -0.0198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3439 LenP2D= 12509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.25D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00320 0.00523 0.01110 0.01398 0.01666 0.01906 0.01986 0.02295 0.02693 0.03068 0.04534 0.04774 0.05144 0.05463 0.05823 0.07365 0.07775 0.08453 0.08568 0.08758 0.11042 0.11833 0.15053 0.15985 0.16028 0.19203 0.22863 0.23143 0.24250 0.25423 0.25850 0.28468 0.29027 0.31033 0.32758 0.34143 0.34309 0.34397 0.34418 0.34434 0.34598 0.35206 0.35774 0.36070 0.37041 0.39947 0.42271 0.46069 0.49259 0.50128 0.52485 0.54031 0.73938 0.91680 RFO step: Lambda=-3.37322395D-06. 1 2 3 0.00178851 0.00000303 0.00000000 0.00000329 0.00000255 0.00000255 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.40421 2.75854 1.89622 2.80456 2.65168 2.59552 2.95302 2.08656 2.08628 2.72804 2.67802 2.93412 2.08559 2.08590 2.70162 2.85919 2.68755 2.05704 2.05909 2.08547 2.10600 1.91787 1.97995 2.39114 1.91175 1.79940 1.92456 1.92631 1.95749 1.96198 1.89313 1.92387 1.89639 2.46285 1.85524 1.95936 1.96103 1.90538 1.90813 1.87409 2.22916 2.18797 1.86601 1.84535 2.17083 2.26680 1.87542 2.14184 2.26592 1.89587 2.20534 2.18195 1.97859 1.84488 1.93152 1.92398 1.90664 1.87487 -0.95197 -3.06128 1.19720 0.02176 -2.07112 2.12074 3.13129 1.03841 -1.05291 -0.01194 3.11933 -3.13034 0.00093 -3.11180 0.02583 -0.00141 3.13622 -0.02250 -2.10466 2.06397 2.04757 -0.03460 -2.14915 -2.09684 2.10418 -0.01037 3.12861 -0.00386 0.00260 -3.12988 -0.00006 3.12136 3.12611 -0.03566 -3.11588 0.01687 -0.99877 2.13398 1.04667 -2.10376 -0.00079 -3.13645 -3.12069 0.02684 0.63576 2.69982 -1.52705 -2.53114 -0.46708 1.58924 0.00137 3.13713 -3.13588 -0.00012 0.00026 0.00073 0.00067 -0.00007 -0.00001 -0.00016 -0.00034 -0.00001 0.00000 -0.00027 0.00016 -0.00021 -0.00003 0.00002 -0.00020 0.00015 -0.00007 -0.00007 -0.00003 -0.00008 -0.00012 0.00052 0.00010 0.00009 -0.00019 -0.00004 0.00001 0.00001 0.00005 -0.00002 -0.00002 -0.00024 0.00014 0.00010 -0.00002 0.00008 -0.00006 -0.00004 0.00006 -0.00002 -0.00008 -0.00013 0.00021 -0.00016 -0.00002 0.00018 0.00015 -0.00010 -0.00005 0.00006 -0.00003 -0.00003 0.00008 -0.00008 0.00000 -0.00002 0.00001 0.00000 -0.00004 -0.00001 0.00003 -0.00001 -0.00005 -0.00005 0.00007 0.00002 0.00003 0.00003 0.00008 -0.00002 0.00002 -0.00006 -0.00010 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 0.00003 0.00009 -0.00005 0.00002 -0.00011 -0.00004 0.00000 0.00002 0.00006 -0.00009 0.00004 -0.00003 0.00010 -0.00004 0.00009 0.00005 0.00003 0.00001 -0.00001 0.00001 -0.00005 -0.00006 0.00006 -0.00001 -0.00001 -0.00004 -0.00002 0.00000 0.00002 0.00003 0.00028 0.00004 0.00001 0.00005 0.00000 -0.00013 0.00001 0.00001 -0.00005 -0.00003 -0.00003 0.00000 0.00001 -0.00003 -0.00008 0.00004 -0.00002 0.00000 -0.00005 -0.00007 -0.00062 0.00000 0.00015 -0.00014 -0.00001 0.00002 -0.00001 0.00003 0.00003 -0.00006 -0.00005 0.00008 -0.00004 0.00003 0.00008 0.00001 -0.00009 0.00004 -0.00006 -0.00002 -0.00001 0.00001 0.00001 -0.00016 0.00016 0.00011 -0.00008 -0.00003 -0.00006 -0.00001 0.00007 -0.00030 -0.00016 -0.00019 0.00039 0.00011 0.00018 0.00058 0.00037 0.00035 -0.00033 -0.00037 -0.00031 0.00053 0.00048 0.00055 0.00076 0.00087 0.00013 0.00024 -0.00137 -0.00105 -0.00053 -0.00021 -0.00019 -0.00013 -0.00011 -0.00015 -0.00010 -0.00008 -0.00018 -0.00012 -0.00010 0.00038 -0.00084 0.00022 -0.00100 0.00015 0.00046 0.00031 0.00062 -0.00055 0.00062 -0.00050 0.00067 -0.00060 0.00057 -0.00047 0.00004 -0.00080 -0.00029 -0.00080 -0.00092 -0.00041 -0.00041 -0.00053 -0.00002 0.00063 0.00012 0.00028 -0.00023 0.00020 0.00153 0.00097 -0.00011 0.00003 -0.00004 -0.00039 -0.00001 -0.00001 -0.00040 -0.00014 -0.00044 -0.00002 0.00001 0.00002 0.00000 -0.00017 -0.00003 -0.00005 -0.00013 -0.00019 0.00222 -0.00012 0.00044 -0.00018 0.00012 0.00016 -0.00044 0.00048 -0.00020 -0.00013 -0.00012 0.00023 -0.00009 -0.00008 0.00061 -0.00032 -0.00005 -0.00002 -0.00014 -0.00029 0.00006 0.00025 -0.00023 -0.00033 0.00060 0.00003 -0.00001 -0.00002 0.00015 -0.00005 -0.00010 0.00026 -0.00045 -0.00002 -0.00015 0.00024 0.00009 0.00024 0.00057 0.00073 -0.00228 -0.00299 -0.00266 0.00419 0.00348 0.00382 0.00192 0.00353 -0.00278 -0.00117 -0.00459 -0.00643 0.00171 -0.00012 0.00176 0.00152 0.00150 0.00226 0.00202 0.00200 0.00230 0.00207 0.00205 0.00065 -0.00062 -0.00178 -0.00305 0.00014 0.00204 0.00255 0.00445 -0.00200 -0.00077 -0.00135 -0.00012 -0.00156 -0.00033 0.00090 0.00077 -0.00113 -0.00126 -0.00438 -0.00488 -0.00472 -0.00200 -0.00251 -0.00235 -0.00162 -0.00149 0.00039 0.00052 0.00023 0.00181 0.00101 -0.00009 0.00009 -0.00004 -0.00052 0.00000 0.00001 -0.00045 -0.00017 -0.00047 -0.00001 0.00002 -0.00001 -0.00009 -0.00013 -0.00005 -0.00005 -0.00018 -0.00026 0.00160 -0.00012 0.00058 -0.00032 0.00012 0.00018 -0.00046 0.00052 -0.00017 -0.00018 -0.00016 0.00032 -0.00013 -0.00005 0.00069 -0.00032 -0.00014 0.00002 -0.00021 -0.00030 0.00006 0.00027 -0.00022 -0.00049 0.00076 0.00014 -0.00009 -0.00006 0.00009 -0.00006 -0.00003 -0.00004 -0.00061 -0.00021 0.00025 0.00035 0.00026 0.00081 0.00094 0.00108 -0.00261 -0.00337 -0.00297 0.00472 0.00397 0.00437 0.00268 0.00440 -0.00264 -0.00092 -0.00596 -0.00748 0.00118 -0.00034 0.00157 0.00139 0.00139 0.00211 0.00192 0.00192 0.00213 0.00194 0.00194 0.00103 -0.00145 -0.00157 -0.00405 0.00028 0.00250 0.00285 0.00507 -0.00256 -0.00016 -0.00185 0.00055 -0.00217 0.00024 0.00043 0.00081 -0.00193 -0.00155 -0.00517 -0.00581 -0.00513 -0.00241 -0.00304 -0.00237 -0.00100 -0.00137 0.00066 0.00029 2.40444 2.76035 1.89723 2.80447 2.65177 2.59548 2.95250 2.08657 2.08628 2.72759 2.67785 2.93365 2.08557 2.08591 2.70161 2.85910 2.68742 2.05698 2.05904 2.08529 2.10574 1.91947 1.97983 2.39172 1.91143 1.79951 1.92474 1.92586 1.95801 1.96180 1.89295 1.92370 1.89671 2.46272 1.85519 1.96005 1.96072 1.90524 1.90815 1.87388 2.22886 2.18803 1.86628 1.84512 2.17033 2.26756 1.87555 2.14175 2.26587 1.89596 2.20528 2.18193 1.97854 1.84427 1.93131 1.92423 1.90700 1.87513 -0.95116 -3.06034 1.19829 0.01915 -2.07449 2.11777 3.13602 1.04238 -1.04855 -0.00927 3.12372 -3.13299 0.00001 -3.11776 0.01835 -0.00023 3.13588 -0.02092 -2.10328 2.06536 2.04968 -0.03268 -2.14722 -2.09471 2.10612 -0.00843 3.12964 -0.00531 0.00102 -3.13393 0.00022 3.12385 3.12896 -0.03059 -3.11844 0.01671 -1.00062 2.13454 1.04451 -2.10353 -0.00036 -3.13564 -3.12262 0.02529 0.63059 2.69401 -1.53218 -2.53354 -0.47013 1.58687 0.00037 3.13575 -3.13522 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000727 0.000139 0.006050 0.001789 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.068599e-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 1 2 2 3 3 3 4 4 4 5 5 6 6 6 8 8 9 9 10 11 11 7 11 20 4 5 9 6 12 13 7 8 7 14 15 10 11 10 16 17 18 19 1.2723 1.4598 1.0034 1.4841 1.4032 1.3735 1.5627 1.1042 1.104 1.4436 1.4171 1.5527 1.1036 1.1038 1.4296 1.513 1.4222 1.0885 1.0896 1.1036 1.1144 -DE/DX = 0.0003|-DE/DX = 0.0007|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 11 4 4 5 3 3 3 6 6 12 3 3 7 4 4 4 7 7 14 1 1 5 5 5 10 3 3 10 8 8 9 2 2 2 8 8 18 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 20 5 9 9 6 12 13 12 13 13 7 8 8 7 14 15 14 15 15 5 6 6 10 11 11 10 16 16 9 17 17 8 18 19 18 19 19 109.8858 113.4431 137.0022 109.5352 103.0978 110.2693 110.3697 112.156 112.4129 108.4685 110.2295 108.6552 141.1109 106.2973 112.2631 112.359 109.1705 109.3277 107.3775 127.7215 125.3616 106.9147 105.7307 124.3792 129.878 107.4534 122.7185 129.8277 108.6254 126.3568 125.0168 113.3647 105.7039 110.6682 110.2361 109.2425 107.4223 -DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 20 20 20 5 5 5 9 9 9 4 4 9 9 4 4 5 5 3 3 3 12 12 12 13 13 13 3 3 8 8 3 3 7 7 4 4 14 14 15 15 5 5 11 11 5 5 5 10 10 10 3 3 16 2 2 2 3 3 3 3 3 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 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 11 11 11 4 4 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 10 10 10 8 18 19 6 12 13 6 12 13 7 8 7 8 10 16 10 16 7 14 15 7 14 15 7 14 15 1 6 1 6 10 11 10 11 1 5 1 5 1 5 9 17 9 17 2 18 19 2 18 19 8 17 8 -54.544 -175.3985 68.5947 1.2467 -118.6665 121.5092 179.41 59.4968 -60.3275 -0.6844 178.7243 -179.3554 0.0532 -178.2928 1.48 -0.0808 179.692 -1.2889 -120.5884 118.257 117.3172 -1.9824 -123.137 -120.1399 120.5605 -0.5941 179.2563 -0.2213 0.1488 -179.3288 -0.0035 178.8405 179.1127 -2.0433 -178.5266 0.9667 -57.2252 122.2681 59.97 -120.5367 -0.0454 -179.7055 -178.8022 1.5377 36.4266 154.6881 -87.4933 -145.0234 -26.7619 91.0567 0.0784 179.7441 -179.6728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 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0.79091 -0.04792 -0.07374 -0.84290 0.20299 0.17969 -0.20511 0.34059 -0.09482 0.01562 0.00137 -0.00047 0.00010 0.00528 -0.00168 0.00520 -0.00330 -0.00246 0.01209 -0.00641 -0.00029 -0.00089 -0.00045 0.00083 0.00002 0.00040 0.00308 0.00097 0.00048 -0.00110 -0.00044 -0.00138 -0.00778 -0.01218 0.00933 -0.00512 -0.00360 0.00930 0.01799 -0.00912 -0.00638 -0.01401 0.00777 0.03108 0.06451 -0.00498 -0.03525 -0.01980 0.01651 0.01947 0.01323 -0.04863 -0.03849 -0.04585 0.01705 0.14295 0.15889 -0.07472 0.05996 0.11776 0.00687 -0.00337 -0.31537 -0.04796 -0.17050 -0.03745 0.02957 -0.13977 -0.00706 -0.77510 0.08665 0.03214 -0.11236 -0.12695 -1.18444 -0.65696 0.75141 -0.17425 -0.37031 -0.09698 0.49489 0.33213 -1.03973 -0.11589 -0.40909 -0.54666 -0.33815 0.35808 -0.97742 -0.20773 0.70202 -1.15102 -0.97260 0.33791 -0.54347 -0.13520 0.37794 0.37030 -0.96101 -0.19545 -0.41735 0.19553 -0.43184 -0.31830 -0.33660 -0.72227 0.11109 -0.07139 0.06817 0.16303 -0.19571 0.34760 0.03845 -0.25346 -0.07601 -0.43312 0.08455 -0.77824 -0.82310 -0.54921 -1.52191 -1.37729 0.16358 -0.06230 0.25886 0.27277 -0.12226 -1.59656 -1.97683 0.48328 0.24214 1.01435 -0.49224 -0.30875 0.25083 0.29035 0.42521 -0.06014 0.02052 0.00918 0.02369 -0.11309 0.07911 -0.02360 0.05178 0.02858 0.04367 0.02581 0.00003 0.00021 0.00006 -0.00012 0.00000 0.00004 0.00019 -0.00006 -0.00002 -0.00020 0.00012 0.00506 0.01251 0.13614 0.01496 -0.03219 -0.02781 -0.07451 -0.08909 0.01206 0.05398 0.09602 0.01487 0.09322 0.15061 -0.00166 0.05849 -0.00518 0.02777 -0.01166 0.03391 0.01592 0.01226 -0.01532 0.00972 -0.14869 -0.02294 0.01694 0.00442 -0.00342 0.00540 0.00886 -0.08137 0.00228 -0.05263 -0.00522 0.10945 0.03543 -0.02929 0.02682 -0.00920 0.01892 -0.01371 -0.02162 0.03084 -0.02225 -0.01969 0.04753 -0.04523 -0.00853 0.01646 -0.01906 -0.04215 -0.01080 -0.00426 -0.00288 -0.02449 -0.06027 -0.09815 -0.03449 -0.03219 -0.03527 -0.04180 0.02254 0.00498 -0.08010 0.02177 -0.00711 -0.07389 -0.00728 -0.02734 0.01879 -0.07687 -0.04678 -0.01753 -0.15422 0.01858 -0.00429 0.35347 0.19294 -0.08978 0.00335 0.02836 0.07843 -0.11570 0.16243 0.08550 0.11031 0.35793 0.61212 -0.07016 0.39373 0.44151 0.06680 0.65903 -0.52016 -0.30547 0.02016 0.13787 0.02518 0.13154 -0.18415 -0.03602 0.08834 0.06703 -0.54393 -0.11826 0.00478 -0.00753 0.00194 0.00451 -0.00719 0.00179 0.00223 0.00878 -0.00384 -0.02049 -0.00219 -0.00031 0.00087 -0.00007 0.00046 0.00021 -0.00017 0.00063 -0.00022 0.00047 -0.00020 0.00040 0.00225 -0.00741 0.00727 0.00468 -0.01010 -0.00998 -0.02553 -0.03544 0.00118 0.03201 0.05569 0.00556 0.06528 0.10123 0.00437 0.04681 -0.00989 0.02361 -0.00948 0.04034 0.00697 0.02473 0.01335 0.00378 -0.11242 0.00728 0.00688 0.01800 -0.00372 0.04330 0.11789 -0.56719 0.02292 -0.59277 -0.09669 0.93278 0.27573 -0.25334 -0.06907 -0.12325 0.22397 -0.21686 -0.81971 0.51335 -0.01420 -0.36083 0.18796 -0.15223 0.03479 0.07198 -0.09448 -0.35791 -0.13522 0.04331 0.14687 0.18646 -0.33003 -0.26314 -0.15409 -0.05051 -0.45307 0.20909 0.08603 -0.14076 0.06510 0.11075 -0.28350 -0.16576 0.21625 0.00630 -0.05110 0.07405 -0.00539 -0.17959 -0.20192 0.01873 0.09341 -0.12763 -0.10198 -0.21800 0.31563 -0.00764 0.22310 -0.24479 -0.64623 0.39523 0.48445 -0.74149 -1.45631 0.88982 0.05154 -0.16731 -0.22264 -0.26140 0.21510 0.54738 -0.25796 -0.15401 0.19134 -0.10468 -0.34281 -0.16050 -0.11801 -0.14446 0.10182 0.32083 -0.01597 -0.00098 -0.01369 -0.00100 -0.03086 -0.00265 0.02094 0.01091 0.00462 -0.03918 0.02684 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 N 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 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 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 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 N 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 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 1.13245 0.85923 0.97264 0.84548 1.30569 1.10576 0.99095 0.41461 0.21794 0.34426 1.13231 0.85952 0.94643 0.89020 1.17108 1.24740 1.04182 0.42198 0.43878 0.27621 1.15913 0.83097 0.83726 0.64989 1.00127 1.01456 1.11171 0.06915 0.07506 0.39219 1.17425 0.81424 0.73569 0.61705 0.78758 0.90568 0.97193 0.06494 0.09719 0.23187 1.17419 0.81385 0.75894 0.31788 0.91892 0.86377 0.88306 -0.06483 -0.05394 0.24274 1.17421 0.81415 0.72804 0.63078 0.90830 0.85024 0.94562 0.13820 0.06843 0.25543 1.17449 0.81383 0.79021 0.27065 0.91572 0.89834 0.71576 0.12210 0.10335 0.16126 1.17428 0.81395 0.75698 0.35802 0.91939 0.90900 0.80768 -0.14012 -0.09370 0.21167 1.17429 0.81424 0.75943 0.44117 0.90382 0.89118 0.83816 0.06014 0.11883 0.23687 1.17433 0.81411 0.75040 0.52774 0.92160 0.91113 0.80915 0.13753 0.09354 0.25270 1.17426 0.81420 0.73864 0.66693 0.90743 0.95482 0.78772 0.16354 0.21639 0.07306 0.51845 0.23276 0.51845 0.23274 0.51147 0.22670 0.51131 0.22579 0.51461 0.22506 0.51629 0.21960 0.51967 0.26144 0.51908 0.25876 0.49664 0.15662 -4.3923 3.5615 0.0321 5.6549 -63.6464 -67.2492 -63.2170 -1.2722 4.9094 1.5446 1.0578 -2.5450 1.4872 -1.2722 4.9094 1.5446 -52.7054 39.6055 -3.2714 4.5104 11.1022 16.3847 -3.8130 -8.4840 -6.4725 1.3297 -1311.6119 -779.8157 -122.2412 55.9981 49.2473 -21.0766 7.3779 -9.1325 3.2968 -312.5111 -214.0723 -146.7170 -0.9304 -2.7792 -4.7724 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:10,6,9,4,11,8,7,5,3,2,1/CRV:1.3,3.3,6.3,7.3,8.3,11.1/rA:20O1ONCC3CC3C3C3C3CHHHHHHHHH/rB:;;s3;s3;s4;s1s5s6;s5;s3;s8s9;s2s8;s4;s4;s6;s6;s9;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.901627 0.000000 3.567227 4.331273 0.000000 3.725137 5.311265 1.484110 0.000000 2.439276 3.001005 1.403209 2.414246 0.000000 2.513137 4.780008 2.386552 1.562670 2.408132 0.000000 1.272253 3.263084 2.335364 2.492883 1.443617 1.552668 0.000000 3.327113 2.484335 2.291172 3.646900 1.417147 3.825168 2.697613 0.000000 4.687189 4.715688 1.373492 2.659092 2.268127 3.758513 3.548860 2.316296 0.000000 4.588854 3.802646 2.254074 3.733128 2.269523 4.442188 3.712771 1.429638 1.422190 0.000000 3.495587 1.459755 3.747901 4.993475 2.592107 4.834687 3.412591 1.513018 3.799790 2.665861 0.000000 4.416076 5.874483 2.134749 1.104162 3.144770 2.227676 3.239864 4.274257 3.034622 4.205412 5.641824 0.000000 4.448646 6.130247 2.135894 1.104009 3.163829 2.230771 3.262378 4.300136 3.040141 4.224859 5.665767 1.791740 0.000000 2.832314 5.157140 3.162954 2.228623 3.159802 1.103646 2.180421 4.531547 4.490854 5.176540 5.452601 2.397470 2.985500 0.000000 2.850441 5.408898 3.147374 2.229945 3.149722 1.103809 2.182577 4.524567 4.477938 5.167007 5.441550 2.997377 2.403527 1.778794 0.000000 5.677784 5.784034 2.165093 3.048929 3.304526 4.412984 4.483344 3.381555 1.088537 2.278290 4.836456 3.194042 3.190404 5.091642 5.079281 0.000000 5.558130 4.324132 3.301544 4.761913 3.327953 5.531182 4.764086 2.253459 2.233459 1.089625 3.058955 5.163416 5.185575 6.251260 6.243882 2.745202 0.000000 4.519424 2.054470 4.423061 5.770241 3.448556 5.770935 4.404318 2.159216 4.180118 2.854977 1.103584 6.308008 6.459166 6.337773 6.452280 5.116990 2.867924 0.000000 3.761581 2.126328 4.225020 5.420356 3.090729 5.200089 3.785742 2.154679 4.289748 3.190004 1.114449 6.216253 5.929191 5.943548 5.608114 5.297913 3.510963 1.787842 0.000000 1.948445 1.003438 4.081964 4.838298 2.691655 4.071529 2.539260 2.657888 4.741744 4.074307 2.033286 5.465525 5.637897 4.431779 4.605634 5.824175 4.784943 2.902863 2.464744 0.000000 1.5567640 1.1679634 0.6858155 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3437 LenP2D= 12455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.37D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 20 MxSgA2= 20. 1 Closed 1 0 1 -514.552415649040 -514.512424718663 0.039990930377 -514.710979198582 -0.198554479919 -514.719548325704 -0.008569127121 -514.760750834214 -0.041202508510 -514.764461674793 -0.003710840579 -514.764678357780 -0.000216682987 -514.764713947382 -0.000035589602 -514.764716821740 -0.000002874358 -514.764791634381 -0.000074812641 -514.764791712172 -0.000000077791 -514.764791772085 -0.000000059913 -514.764791812019 -0.000000039934 -514.764791820224 -0.000000008205 -514.764791820658 -0.000000000434 -514.764791820675 -0.000000000017 -514.764791820685 -0.000000000010 -514.764791821 17 5.133865693336e+02 -2.416770544572e+03 7.814185841187e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 498073600 MDV= 463919427 LenX= 463919427 LenY= 463902602 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.72805905e+00 1.40120595e+00 1.26128912e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.019138724 -0.062278726 0.005419085 0.028821580 -0.000373758 -0.019957710 -0.029926715 0.003397619 -0.005298552 -0.012642627 0.001276452 -0.001978372 0.001275047 -0.012951134 0.001485407 -0.007081519 0.009559008 -0.001255977 -0.019739166 0.034062521 -0.003872172 0.028774498 0.023081564 0.011536550 -0.005375844 0.017185174 -0.002320532 0.025056797 -0.000227414 0.003603805 -0.000353664 -0.003296481 0.018178198 -0.007982907 0.002854809 -0.004140976 -0.008620569 0.003292583 0.001590187 -0.003713905 -0.005328701 -0.002657191 -0.004379007 -0.005068211 0.002238428 -0.001047377 0.004713106 -0.000364423 0.005560398 0.001747515 0.000667575 0.005687675 0.002894987 -0.001083037 -0.005246568 -0.005058185 0.008523026 -0.008204851 -0.009482729 -0.010313319 0.062278726 0.014174094 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -514.786333323868 -514.786358116292 -0.000024792424 -514.786348691963 0.000009424329 -514.786359397748 -0.000010705785 -514.786359856678 -0.000000458931 -514.786359864863 -0.000000008184 -514.786359866866 -0.000000002003 -514.786359866993 -0.000000000127 -514.786359867004 -0.000000000011 -514.786359867006 -0.000000000003 -514.786359867 10 5.123872333814e+02 -2.403681691696e+03 7.754884213538e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 498073600 MDV= 463919427 LenX= 463919427 LenY= 463902602 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= 8256 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 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 -18.760483 -18.729341 -14.073122 -9.998646 -9.972755 -9.953420 -9.942149 -9.941024 -9.931022 -9.922522 -9.913388 -0.955502 -0.933405 -0.899524 -0.777005 -0.723159 -0.676108 -0.646705 -0.598680 -0.561198 -0.536838 -0.486360 -0.465456 -0.454383 -0.431495 -0.412211 -0.400354 -0.387113 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57.415050 57.407650 57.406191 57.407808 57.389896 57.387788 57.387135 57.387420 80.074762 105.850896 105.843185 5.123872333814D+02 PT1694.100S 2017-09-20T20:51:20.000+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 O O N C C C C C C C C H H H H H H H H H -0.188990 -0.425734 -0.141201 -0.400430 0.145418 -0.513407 0.034289 0.282849 -0.238125 -0.392236 -0.496994 0.248785 0.248807 0.261830 0.262905 0.260333 0.264108 0.218898 0.222156 0.346740 0.00000 -9.95342 -9.94215 -9.94102 -9.93102 -9.92252 -9.91339 -0.95550 -0.93341 -0.89952 -0.77700 -0.72316 -0.67611 -0.64671 -0.59868 -0.56120 -0.53684 -0.48636 -0.46546 -0.45438 -0.43149 -0.41221 -0.40035 -0.38711 -0.38261 -0.37621 -0.37019 -0.36146 -0.35623 -0.33393 -0.31024 -0.26729 -0.22629 -0.21601 -0.21082 -0.19700 -0.08911 -0.01052 0.04382 0.05354 0.06109 0.06944 0.08581 0.09842 0.12597 0.12815 0.13121 0.14475 0.15032 0.16769 0.18129 0.18400 0.20119 0.21085 0.21644 0.22784 0.23244 0.23931 0.26908 0.27629 0.28710 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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 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 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 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 N 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 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 1.13252 0.85919 0.97164 0.88014 1.26910 1.08204 1.01937 0.41997 0.24786 0.37515 1.13234 0.85952 0.94388 0.90669 1.16667 1.06546 1.20973 0.40257 0.30991 0.45790 1.15922 0.83099 0.83395 0.69550 0.98051 0.99780 1.10136 0.09897 0.10336 0.39757 1.17432 0.81427 0.73536 0.63371 0.77864 0.88979 0.96407 0.07236 0.09826 0.21377 1.17430 0.81393 0.75482 0.37574 0.88265 0.84476 0.88403 -0.06855 -0.04787 0.24712 1.17426 0.81418 0.72615 0.65380 0.88918 0.84755 0.94408 0.13234 0.07250 0.25353 1.17459 0.81387 0.78742 0.31906 0.89924 0.87829 0.70214 0.06958 0.08748 0.16742 1.17439 0.81399 0.75956 0.39569 0.89647 0.90682 0.78361 -0.09415 -0.11255 0.19316 1.17437 0.81428 0.76143 0.45443 0.88977 0.88042 0.82244 0.06718 0.11177 0.23727 1.17435 0.81417 0.74655 0.55082 0.90512 0.90645 0.81481 0.13000 0.09262 0.27006 1.17435 0.81422 0.73712 0.65526 0.92250 0.79806 0.88576 0.16471 0.13487 0.15844 0.51289 0.23850 0.51314 0.23988 0.50674 0.23136 0.50712 0.23190 0.51139 0.23011 0.51236 0.22819 0.51445 0.26354 0.51094 0.28373 0.46542 0.16480 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C C C H H H H H H H H H -0.256978 -0.454658 -0.199216 -0.374556 0.139074 -0.507572 0.100913 0.283008 -0.213346 -0.404930 -0.445290 0.248613 0.246974 0.261900 0.260984 0.258504 0.259451 0.222012 0.205337 0.369775 0.00000 -1.78241831e+00 1.95258060e+00 4.57238954e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5305 4.9630 1.1622 6.8196 -58.3276 -69.0339 -65.5349 3.8297 5.5691 -2.1599 5.9712 -4.7352 -1.2361 3.8297 5.5691 -2.1599 -32.8841 45.8233 4.3345 -8.4510 23.6228 11.6070 -6.8701 -3.5187 6.8118 -3.9803 -1116.2907 -866.5129 -115.8004 100.8730 -16.8382 24.8889 -43.0732 -38.1423 -46.5699 -343.2073 -204.7600 -170.2321 -27.3597 -5.9800 12.1613 0 -514.7863599 5.688E-9 2.322E-4 4.4394705,-3.5204692,-0.9190013,2.8472838,4.1404812,-1.6058136 C01[X(C8H9N1O2)] -1.7824183 1.9525806 0.457239 @ 0.000054098 -0.000259390 0.000125133 0.000372168 -0.000084799 -0.000306960 -0.000272745 0.000063280 -0.000412101 0.000046095 -0.000323447 0.000114407 0.000098061 -0.000166213 -0.000166146 0.000188425 0.000173539 0.000114270 -0.000255540 0.000797388 -0.000314947 0.000223994 0.000355286 0.000382565 0.000093382 -0.000236427 0.000294599 -0.000177017 -0.000128860 -0.000087012 0.000214988 0.000454872 0.000480440 -0.000026565 0.000029141 0.000035800 0.000006536 -0.000021050 0.000011658 0.000035526 -0.000060501 0.000045467 -0.000064528 0.000045075 -0.000002045 0.000018530 -0.000074094 -0.000087698 -0.000024502 -0.000019252 -0.000009781 -0.000062640 -0.000070043 -0.000031542 0.000024869 0.000053817 -0.000108614 -0.000493135 -0.000528320 -0.000077492 142.09109999999998 AuxInfo=1/0/N:10,6,9,4,11,8,7,5,3,2,1/CRV:1.3,3.3,6.3,7.3,8.3,11.1/rA:20O1ONCC3CC3C3C3C3CHHHHHHHHH/rB:;;s3;s3;s4;s1s5s6;s5;s3;s8s9;s2s8;s4;s4;s6;s6;s9;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000176464 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:10,6,9,4,11,8,7,5,3,2,1/CRV:1.3,3.3,6.3,7.3,8.3,11.1/rA:20O1ONCC3CC3C3C3C3CHHHHHHHHH/rB:;;s3;s3;s4;s1s5s6;s5;s3;s8s9;s2s8;s4;s4;s6;s6;s9;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14583.inp" -scrdir="/scratch/" chk=000176464-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 000176464 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000871 0.000242 0.017932 0.005688 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.061395e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 601.0197098215 128 300 128 40 40 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:10,6,9,4,11,8,7,5,3,2,1/CRV:1.3,3.3,6.3,7.3,8.3,11.1/rA:20O1ONCC3CC3C3C3C3CHHHHHHHHH/rB:;;s3;s3;s4;s1s5s6;s5;s3;s8s9;s2s8;s4;s4;s6;s6;s9;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.901626 0.000000 3.567226 4.331272 0.000000 3.725137 5.311265 1.484111 0.000000 2.439276 3.001005 1.403208 2.414246 0.000000 2.513136 4.780008 2.386552 1.562669 2.408132 0.000000 1.272253 3.263084 2.335364 2.492882 1.443617 1.552668 0.000000 3.327113 2.484335 2.291171 3.646900 1.417147 3.825168 2.697613 0.000000 4.687188 4.715688 1.373492 2.659093 2.268127 3.758513 3.548860 2.316295 0.000000 4.588853 3.802646 2.254074 3.733129 2.269523 4.442188 3.712771 1.429637 1.422190 0.000000 3.495586 1.459755 3.747901 4.993475 2.592107 4.834687 3.412591 1.513018 3.799790 2.665861 0.000000 4.416076 5.874483 2.134749 1.104162 3.144770 2.227676 3.239864 4.274257 3.034622 4.205413 5.641824 0.000000 4.448646 6.130247 2.135895 1.104009 3.163829 2.230771 3.262378 4.300136 3.040141 4.224859 5.665767 1.791740 0.000000 2.832314 5.157140 3.162954 2.228622 3.159802 1.103646 2.180421 4.531547 4.490854 5.176540 5.452601 2.397469 2.985500 0.000000 2.850441 5.408898 3.147374 2.229944 3.149722 1.103808 2.182576 4.524567 4.477938 5.167006 5.441550 2.997376 2.403527 1.778793 0.000000 5.677783 5.784033 2.165093 3.048929 3.304526 4.412985 4.483344 3.381554 1.088537 2.278290 4.836456 3.194042 3.190404 5.091642 5.079280 0.000000 5.558129 4.324133 3.301544 4.761914 3.327953 5.531182 4.764086 2.253459 2.233459 1.089625 3.058956 5.163416 5.185576 6.251260 6.243882 2.745201 0.000000 4.519423 2.054471 4.423061 5.770241 3.448556 5.770935 4.404318 2.159216 4.180118 2.854976 1.103585 6.308008 6.459166 6.337773 6.452279 5.116989 2.867924 0.000000 3.761580 2.126328 4.225019 5.420355 3.090729 5.200088 3.785742 2.154678 4.289747 3.190004 1.114448 6.216253 5.929191 5.943548 5.608113 5.297913 3.510963 1.787843 0.000000 1.948445 1.003437 4.081964 4.838298 2.691656 4.071530 2.539261 2.657888 4.741743 4.074306 2.033285 5.465526 5.637897 4.431780 4.605634 5.824175 4.784943 2.902862 2.464743 0.000000 C8H9NO2 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 0 142.09109999999998 AuxInfo=1/0/N:10,6,9,4,11,8,7,5,3,2,1/CRV:1.3,3.3,6.3,7.3,8.3,11.1/rA:20O1ONCC3CC3C3C3C3CHHHHHHHHH/rB:;;s3;s3;s4;s1s5s6;s5;s3;s8s9;s2s8;s4;s4;s6;s6;s9;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; 1.5567642 1.1679635 0.6858155 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= 3570 NPrTT= 18403 LenC2= 3437 LenP2D= 12455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.37D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 20 MxSgA2= 20. 1 Closed 1 0 1 -514.592614205399 -514.523739340721 0.068874864677 -514.723275895910 -0.199536555189 -514.727997560489 -0.004721664578 -514.781680366173 -0.053682805684 -514.785881927008 -0.004201560835 -514.786167324354 -0.000285397346 -514.786226857737 -0.000059533383 -514.786232897953 -0.000006040216 -514.786356199657 -0.000123301704 -514.786356311072 -0.000000111415 -514.786356404481 -0.000000093409 -514.786356453808 -0.000000049327 -514.786356474038 -0.000000020230 -514.786356475230 -0.000000001193 -514.786356475318 -0.000000000088 -514.786356475326 -0.000000000008 -514.786356475 17 5.123871850619e+02 -2.403681581595e+03 7.754883302360e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 939524096 MDV= 905369711 LenX= 905369711 LenY= 905352886 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= 8256 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164205. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.59D-15 1.59D-09 XBig12= 3.92D+02 1.26D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.59D-15 1.59D-09 XBig12= 1.26D+02 2.08D+00. 60 vectors produced by pass 2 Test12= 5.59D-15 1.59D-09 XBig12= 5.53D-01 9.36D-02. 60 vectors produced by pass 3 Test12= 5.59D-15 1.59D-09 XBig12= 1.77D-04 1.24D-03. 40 vectors produced by pass 4 Test12= 5.59D-15 1.59D-09 XBig12= 2.36D-08 1.88D-05. 4 vectors produced by pass 5 Test12= 5.59D-15 1.59D-09 XBig12= 4.12D-12 1.99D-07. 1 vectors produced by pass 6 Test12= 5.59D-15 1.59D-09 XBig12= 5.68D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 285 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.138 3.349 123.988 2.533 -1.197 53.569 201.011 -5.768 292.384 4.439 -5.344 85.548 (Enter /mnt/data/applications/G09/g09/l716.exe) PT611.500S 2017-09-20T20:54:02.000+02:00 -18.76049 -18.72935 -14.07313 -9.99865 -9.97276 -9.95342 -9.94215 -9.94102 -9.93102 -9.92253 -9.91339 -0.95550 -0.93341 -0.89953 -0.77700 -0.72316 -0.67611 -0.64671 -0.59868 -0.56120 -0.53684 -0.48636 -0.46546 -0.45438 -0.43150 -0.41221 -0.40035 -0.38711 -0.38261 -0.37622 -0.37019 -0.36146 -0.35623 -0.33393 -0.31024 -0.26729 -0.22629 -0.21601 -0.21082 -0.19701 -0.08911 -0.01051 0.04382 0.05352 0.06109 0.06941 0.08581 0.09841 0.12596 0.12815 0.13120 0.14474 0.15031 0.16768 0.18128 0.18399 0.20119 0.21076 0.21641 0.22782 0.23244 0.23931 0.26906 0.27628 0.28707 0.29223 0.30409 0.30751 0.31295 0.33093 0.33687 0.34762 0.35916 0.36822 0.38429 0.40206 0.41289 0.42395 0.44007 0.46277 0.47568 0.50290 0.51304 0.53016 0.55763 0.60767 0.61160 0.63388 0.66614 0.67720 0.71482 0.74899 0.77554 0.81564 0.83615 0.85498 0.86945 0.89240 0.91554 0.92240 0.95640 0.97809 1.02003 1.02522 1.04700 1.08248 1.09911 1.12627 1.13160 1.15401 1.18086 1.29190 1.34586 1.37038 1.47047 1.63331 1.68877 22.30206 22.46892 22.51345 22.55007 22.60183 22.62121 22.66426 22.74048 31.47903 41.51716 41.54788 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 O O N C C C C C C C C H H H H H H H H H -0.256982 -0.454657 -0.199139 -0.374751 0.138998 -0.507638 0.100940 0.282969 -0.213390 -0.404846 -0.445187 0.248647 0.247029 0.261943 0.261008 0.258531 0.259417 0.222012 0.205321 0.369773 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.256982 -0.084884 -0.199139 0.120925 0.138998 0.015313 0.100940 0.282969 0.045140 -0.145428 -0.017854 0.00000 -2.19381267e+00 1.49581786e+00 3.84562676e-01 1.15137772e+02 3.34876758e+00 1.23988124e+02 2.53336951e+00 -1.19661710e+00 5.35693306e+01 -13.3102 -7.2998 -0.0005 0.0004 0.0006 9.3112 85.4826 106.9418 122.4132 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 85.4701 106.9335 122.4096 176.2793 182.7474 256.6981 321.6698 437.8091 514.7407 518.3235 552.0932 599.8923 648.8031 654.8897 668.7103 695.3563 761.0769 774.0981 830.2575 857.2064 974.7705 984.3006 986.8835 1007.0904 1028.0211 1032.3835 1070.0659 1168.7219 1171.6219 1208.0544 1213.6450 1216.8863 1263.7413 1292.4006 1312.3484 1347.4718 1405.4913 1413.3450 1432.9150 1444.4807 1457.8227 1464.4033 1493.5770 1558.9073 1614.1744 2915.3895 3011.3663 3029.5010 3057.9112 3064.7280 3091.9340 3205.8616 3232.9574 3324.2635 1.9337 4.9252 2.9686 4.6040 5.5447 4.0989 5.4927 5.2905 3.8677 3.0614 5.2661 3.2167 4.7067 1.5354 2.4285 3.9881 1.4445 3.4882 1.4398 1.3807 3.2053 2.6275 2.7743 4.8783 1.8103 2.0688 2.2524 1.2036 1.4436 1.1083 2.2131 1.2916 1.7742 2.0630 1.7555 1.8007 5.0715 1.2385 3.1781 1.1638 2.4521 1.1752 1.2216 7.9763 11.5234 1.0708 1.0580 1.0612 1.0899 1.1069 1.1034 1.0924 1.1042 1.0695 0.0083 0.0332 0.0262 0.0843 0.1091 0.1591 0.3349 0.5975 0.6038 0.4846 0.9457 0.6820 1.1673 0.3880 0.6398 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