Gaussian 09 GINC-KIMIK2019 CBGUSER 000271543 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.1106999999999 0 1 AuxInfo=1/0/N:14,13,11,12,9,10,7,8,15,16,6,1,4,5,2,3/E:(15,16)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1,15.1,16.1/rA:25O1O1O1OO1NC3C3CC3C3C3C3CC3C3HHHHHHHHH/rB:;;;;s2s3;;s6s7;s7;;s7;s8s10;s10s11;s10;s1s9;s4s5s15;s9;s9;s11;s12;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19524.inp" -scrdir="/scratch/" chk=000271543.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271543 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 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 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 3 4 4 5 6 7 7 7 8 9 9 9 10 10 10 11 11 12 13 14 14 14 15 15 6 6 16 25 16 8 8 9 11 12 15 17 18 12 13 14 13 19 20 21 22 23 24 16 1.1964 1.2187 1.2233 1.3616 0.9998 1.2033 1.4829 1.407 1.4995 1.4068 1.4063 1.5032 1.1309 1.1152 1.3982 1.4072 1.4912 1.3925 1.092 1.0968 1.0917 1.1004 1.1014 1.0989 1.5526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 2 2 3 8 8 9 6 6 7 7 7 7 15 15 17 12 12 13 7 7 13 8 8 10 10 10 11 10 10 10 22 22 23 1 1 9 4 4 5 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 25 3 8 8 9 11 11 7 12 12 15 17 18 17 18 18 13 14 14 13 19 19 10 20 20 11 21 21 22 23 24 23 24 24 9 16 16 5 15 15 113.1705 124.0269 117.3002 118.6614 123.6888 118.0498 118.257 122.9863 116.1196 120.8933 112.572 111.1028 110.3805 108.1507 110.9113 103.3204 118.9143 120.2947 120.7896 121.2042 119.4181 119.3754 120.4017 119.2415 120.355 120.5342 119.8047 119.6603 112.1951 111.003 112.695 106.9632 106.5895 107.0476 127.893 120.4359 111.6574 122.5957 109.4356 127.9538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 2 2 3 3 9 9 11 11 8 8 8 11 11 11 8 8 9 9 6 6 7 7 7 7 17 17 18 18 13 13 14 14 12 12 14 14 12 12 12 13 13 13 7 7 19 19 1 1 9 9 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 13 13 16 16 16 16 5 15 7 12 7 12 6 12 6 12 15 17 18 15 17 18 13 19 13 19 10 20 10 20 1 16 1 16 1 16 8 20 8 20 11 21 11 21 22 23 24 22 23 24 10 21 10 21 4 5 4 5 -3.0276 178.273 -159.9806 19.6906 21.2013 -159.1275 0.8439 -178.8121 -179.9384 0.4056 93.5672 -27.9016 -141.9071 -85.6489 152.8823 38.8768 0.0376 -179.4162 179.2986 -0.1553 179.7546 -0.7322 -0.5668 178.9464 -14.6289 164.0106 108.5053 -72.8552 -138.8623 39.7772 0.2725 -179.2352 -179.2886 1.2037 0.1678 179.8492 179.7267 -0.5919 -37.7102 81.9048 -158.0327 142.737 -97.648 22.4145 -0.3257 179.9925 179.1284 -0.5534 -89.2917 92.0979 91.9535 -86.6569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 150 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5902 LenP2D= 19916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.30D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00230 0.00320 0.00754 0.01115 0.01483 0.01590 0.01939 0.02022 0.02051 0.02084 0.02107 0.02123 0.02233 0.02849 0.03907 0.05291 0.05748 0.06046 0.07187 0.07305 0.09735 0.10195 0.14403 0.15693 0.15888 0.15991 0.16001 0.16004 0.16016 0.16076 0.17344 0.22331 0.22712 0.22999 0.23793 0.24105 0.24972 0.25129 0.25351 0.25684 0.26239 0.26341 0.29304 0.30941 0.31729 0.32097 0.32471 0.33530 0.33544 0.33635 0.33805 0.33968 0.34565 0.34611 0.34627 0.38945 0.41408 0.43393 0.45116 0.45214 0.46876 0.47839 0.48554 0.57133 0.72881 0.93378 0.98684 1.02294 RFO step: Lambda=-3.51298711D-07. 1 2 3 0.00158819 0.00000299 0.00000000 0.00000288 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 2.36113 2.43586 2.45492 2.61026 1.88270 2.36664 2.80192 2.69367 2.86360 2.67530 2.67240 2.90369 2.08370 2.09453 2.66537 2.68276 2.86634 2.66421 2.07003 2.06692 2.07148 2.08519 2.09189 2.08540 2.91812 1.91616 2.13724 2.06769 2.07824 2.17597 2.02128 2.08592 2.12224 2.02303 2.13791 1.96809 1.96727 1.90311 1.88701 1.87061 1.86242 2.05222 2.11281 2.11808 2.13361 2.06592 2.08362 2.10656 2.06511 2.11151 2.11475 2.08436 2.08407 1.94676 1.93512 1.94505 1.87239 1.88708 1.87417 2.16434 2.12771 1.98747 2.16536 1.96064 2.15702 0.03208 -3.12895 2.92510 -0.21564 -0.22009 2.92235 -0.01111 3.12958 3.13606 -0.00644 1.18013 -0.96260 -3.02746 -1.96722 2.17323 0.10837 -0.00085 -3.13255 -3.13717 0.01431 -3.13542 0.00368 0.00704 -3.13705 0.64050 -2.59163 2.82748 -0.40465 -1.45391 1.59714 -0.00008 -3.13911 -3.12941 0.01474 -0.00707 3.13041 3.12222 -0.02348 -0.55376 1.53178 -2.66475 2.60056 -1.59709 0.48957 0.00770 -3.12978 3.13930 0.00182 -0.27298 2.84928 2.95702 -0.20390 0.00018 -0.00009 -0.00009 0.00020 0.00001 -0.00016 -0.00003 0.00001 0.00010 -0.00002 0.00003 0.00000 0.00002 -0.00005 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00009 -0.00003 -0.00001 0.00004 -0.00003 0.00007 0.00002 -0.00008 0.00002 0.00001 -0.00004 0.00008 -0.00005 -0.00005 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00007 0.00007 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00028 0.00010 0.00003 0.00030 0.00004 -0.00010 -0.00013 0.00008 0.00033 -0.00011 0.00004 0.00001 0.00014 -0.00030 0.00007 -0.00006 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00031 -0.00024 0.00007 0.00013 -0.00020 -0.00005 -0.00002 0.00007 0.00005 -0.00010 0.00006 0.00021 -0.00052 -0.00017 -0.00016 0.00000 0.00070 0.00003 0.00002 -0.00005 0.00000 -0.00007 0.00007 -0.00011 0.00010 0.00001 0.00004 -0.00006 0.00002 0.00004 -0.00007 0.00004 0.00003 -0.00001 -0.00004 -0.00029 -0.00012 0.00041 -0.00007 -0.00029 0.00037 -0.00007 0.00053 0.00029 -0.00005 0.00045 0.00011 -0.00046 -0.00009 -0.00049 -0.00013 0.00045 0.00090 0.00047 0.00049 0.00094 0.00050 0.00016 0.00023 0.00013 0.00020 0.00027 0.00019 -0.00007 -0.00015 -0.00009 -0.00017 -0.00073 -0.00082 0.00000 -0.00008 0.00024 0.00032 0.00028 0.00036 -0.00021 -0.00028 -0.00024 -0.00032 0.00104 0.00105 0.00099 0.00108 0.00109 0.00103 0.00000 0.00008 -0.00007 0.00001 0.00017 0.00076 0.00026 0.00085 -0.00002 -0.00019 -0.00024 0.00041 0.00001 -0.00024 0.00016 -0.00014 0.00001 0.00002 0.00000 -0.00011 -0.00005 0.00010 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00004 -0.00013 0.00002 0.00001 -0.00003 0.00005 0.00011 -0.00016 -0.00010 0.00020 -0.00009 0.00013 -0.00002 -0.00032 0.00031 -0.00003 -0.00008 0.00000 0.00002 -0.00003 -0.00003 0.00007 -0.00004 0.00006 0.00001 -0.00007 -0.00004 0.00003 0.00001 0.00008 0.00000 0.00000 0.00001 -0.00004 -0.00006 0.00015 -0.00001 -0.00015 0.00002 -0.00025 0.00024 0.00008 0.00020 0.00014 -0.00030 -0.00006 -0.00049 -0.00059 -0.00013 -0.00050 -0.00003 0.00058 0.00009 0.00041 0.00049 -0.00001 0.00032 0.00016 0.00011 0.00025 0.00020 0.00044 0.00027 0.00000 -0.00018 0.00064 0.00039 0.00094 0.00069 0.00098 0.00073 -0.00009 0.00009 -0.00003 0.00015 0.00022 -0.00008 0.00016 -0.00014 0.00313 0.00320 0.00312 0.00319 0.00326 0.00318 -0.00026 0.00003 -0.00021 0.00009 -0.00221 -0.00209 -0.00197 -0.00186 0.00027 -0.00009 -0.00021 0.00071 0.00005 -0.00034 0.00002 -0.00006 0.00035 -0.00009 0.00004 -0.00010 0.00009 -0.00020 0.00007 -0.00006 -0.00003 0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00003 -0.00035 -0.00037 0.00009 0.00013 -0.00022 -0.00001 0.00009 -0.00008 -0.00006 0.00009 -0.00004 0.00034 -0.00055 -0.00049 0.00016 -0.00004 0.00062 0.00003 0.00005 -0.00008 -0.00003 0.00000 0.00003 -0.00004 0.00011 -0.00006 0.00000 -0.00003 0.00003 0.00012 -0.00007 0.00005 0.00004 -0.00005 -0.00010 -0.00015 -0.00014 0.00026 -0.00005 -0.00054 0.00060 0.00001 0.00073 0.00043 -0.00035 0.00039 -0.00039 -0.00105 -0.00022 -0.00099 -0.00016 0.00104 0.00099 0.00088 0.00098 0.00093 0.00082 0.00032 0.00034 0.00038 0.00040 0.00071 0.00046 -0.00007 -0.00033 0.00056 0.00022 0.00021 -0.00013 0.00098 0.00065 0.00015 0.00041 0.00025 0.00051 0.00001 -0.00036 -0.00009 -0.00046 0.00417 0.00425 0.00411 0.00427 0.00436 0.00421 -0.00026 0.00011 -0.00028 0.00009 -0.00204 -0.00133 -0.00171 -0.00101 2.36140 2.43577 2.45471 2.61097 1.88275 2.36629 2.80195 2.69362 2.86394 2.67521 2.67245 2.90359 2.08379 2.09433 2.66544 2.68270 2.86631 2.66423 2.07003 2.06689 2.07148 2.08516 2.09190 2.08544 2.91777 1.91579 2.13733 2.06783 2.07802 2.17597 2.02137 2.08584 2.12218 2.02313 2.13787 1.96843 1.96673 1.90262 1.88716 1.87057 1.86304 2.05225 2.11286 2.11801 2.13357 2.06592 2.08365 2.10651 2.06522 2.11145 2.11474 2.08433 2.08410 1.94688 1.93506 1.94509 1.87243 1.88704 1.87407 2.16420 2.12758 1.98772 2.16530 1.96010 2.15762 0.03209 -3.12822 2.92552 -0.21600 -0.21970 2.92197 -0.01216 3.12936 3.13507 -0.00660 1.18117 -0.96161 -3.02658 -1.96625 2.17416 0.10919 -0.00052 -3.13221 -3.13679 0.01471 -3.13470 0.00414 0.00696 -3.13738 0.64106 -2.59141 2.82769 -0.40478 -1.45293 1.59779 0.00007 -3.13870 -3.12916 0.01525 -0.00706 3.13005 3.12214 -0.02394 -0.54960 1.53603 -2.66064 2.60483 -1.59273 0.49379 0.00744 -3.12967 3.13902 0.00192 -0.27502 2.84795 2.95531 -0.20491 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000040 0.008211 0.001588 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.127299e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 4 5 6 7 7 7 8 9 9 9 10 10 10 11 11 12 13 14 14 14 15 15 6 6 16 25 16 8 8 9 11 12 15 17 18 12 13 14 13 19 20 21 22 23 24 16 1.2495 1.289 1.2991 1.3813 0.9963 1.2524 1.4827 1.4254 1.5154 1.4157 1.4142 1.5366 1.1026 1.1084 1.4105 1.4197 1.5168 1.4098 1.0954 1.0938 1.0962 1.1034 1.107 1.1035 1.5442 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 A38 A39 A40 16 2 2 3 8 8 9 6 6 7 7 7 7 15 15 17 12 12 13 7 7 13 8 8 10 10 10 11 10 10 10 22 22 23 1 1 9 4 4 5 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 25 3 8 8 9 11 11 7 12 12 15 17 18 17 18 18 13 14 14 13 19 19 10 20 20 11 21 21 22 23 24 23 24 24 9 16 16 5 15 15 109.7877 122.4548 118.4702 119.0746 124.674 115.8109 119.5143 121.5953 115.9113 122.4934 112.7631 112.7164 109.0401 108.1176 107.1778 106.709 117.5837 121.0551 121.3573 122.2466 118.3685 119.3824 120.6969 118.3223 120.9807 121.1661 119.4251 119.4084 111.5411 110.8743 111.4429 107.2799 108.1218 107.3822 124.0078 121.9089 113.8735 124.0658 112.3364 123.5879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 25 25 2 2 3 3 9 9 11 11 8 8 8 11 11 11 8 8 9 9 6 6 7 7 7 7 17 17 18 18 13 13 14 14 12 12 14 14 12 12 12 13 13 13 7 7 19 19 1 1 9 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 16 16 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 13 13 16 16 16 5 15 7 12 7 12 6 12 6 12 15 17 18 15 17 18 13 19 13 19 10 20 10 20 1 16 1 16 1 16 8 20 8 20 11 21 11 21 22 23 24 22 23 24 10 21 10 21 4 5 4 1.8382 -179.2756 167.5958 -12.3555 -12.6102 167.4385 -0.6365 179.3116 179.6829 -0.3691 67.6167 -55.1527 -173.4605 -112.7137 124.5169 6.2091 -0.0486 -179.4819 -179.7468 0.8199 -179.6461 0.2109 0.4031 -179.7399 36.6981 -148.4894 162.0028 -23.1847 -83.3029 91.5096 -0.0046 -179.8578 -179.3021 0.8447 -0.405 179.3593 178.8902 -1.3455 -31.7282 87.7643 -152.6788 149.0009 -91.5065 28.0503 0.441 -179.3233 179.8687 0.1044 -15.6406 163.2518 169.4248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1106999999999 AuxInfo=1/0/N:14,13,11,12,9,10,7,8,15,16,6,1,4,5,2,3/E:(15,16)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1,15.1,16.1/rA:25O1O1O1OO1NC3C3CC3C3C3C3CC3C3HHHHHHHHH/rB:;;;;s2s3;;s6s7;s7;;s7;s8s10;s10s11;s10;s1s9;s4s5s15;s9;s9;s11;s12;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.632278 0.000000 3.887287 2.156379 0.000000 3.082377 6.029843 4.323349 0.000000 3.230924 7.133622 5.551795 2.251026 0.000000 3.857100 1.218651 1.223293 5.096912 6.067809 0.000000 2.862719 3.584910 2.867747 4.588509 4.550107 2.539824 0.000000 3.512064 2.311231 2.331426 5.320539 5.720684 1.482896 1.407046 0.000000 2.429041 4.219594 2.759431 3.205967 3.287137 3.046207 1.499524 2.563004 0.000000 4.965866 4.086903 4.736093 7.333280 7.152447 3.754077 2.836301 2.433663 4.334594 0.000000 3.511006 4.708585 4.255314 5.510571 4.908623 3.801108 1.406831 2.412594 2.495036 2.431126 0.000000 4.526551 2.696806 3.536728 6.673600 6.915733 2.452067 2.447277 1.406250 3.845792 1.398240 2.790850 0.000000 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4.112659 0.996284 2.422350 5.364811 5.700631 6.047065 4.526058 8.302546 6.857261 7.375197 8.048744 9.735927 3.303300 1.957628 4.439886 4.988897 6.972017 7.804250 8.939722 9.879327 10.357303 10.274637 0.000000 1.0505020 0.3196412 0.2734069 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5918 LenP2D= 19959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.57D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -815.762927250987 -815.808485233863 -0.045557982876 -810.040503120404 5.767982113459 -815.859501134929 -5.818998014524 -816.159191481632 -0.299690346703 -815.792352744424 0.366838737208 -816.178803314132 -0.386450569708 -816.228862090640 -0.050058776508 -816.230165705572 -0.001303614932 -816.232593250180 -0.002427544608 -816.232648097770 -0.000054847590 -816.232652240273 -0.000004142503 -816.232620226380 0.000032013893 -816.232608922720 0.000011303660 -816.232622128936 -0.000013206216 -816.232622591262 -0.000000462326 -816.232622740500 -0.000000149238 -816.232622771493 -0.000000030993 -816.232622778790 -0.000000007297 -816.232622779327 -0.000000000536 -816.232622779422 -0.000000000095 -816.232622779434 -0.000000000012 -816.232622779 22 8.137892686023e+02 -4.040737867550e+03 1.345774760736e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.47527553e-01 9.48838007e-01 1.08564595e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.028944432 0.006134017 -0.079096570 -0.051928394 -0.057948513 -0.055060312 0.079726075 -0.026764019 0.043809684 0.011361598 -0.028218421 -0.005232333 0.020698233 0.067093649 0.020398868 -0.024478763 0.065976717 0.008452597 0.006825626 -0.004760490 0.008422336 -0.010370943 0.010323370 -0.001653610 0.002760795 -0.010682294 0.020688921 -0.002378936 0.002014745 -0.001208979 0.004447435 0.002546576 0.000795840 -0.000804151 -0.009723307 -0.003145638 -0.004263865 0.005983852 0.000021445 -0.014155308 0.001340031 -0.003588135 0.039411917 -0.000635126 0.073622887 -0.023736508 -0.043115622 -0.014965811 -0.002069956 0.012632288 -0.007886018 0.000725924 0.001917325 -0.007487348 0.002749406 0.000849306 0.000915162 0.001666197 0.001055591 0.000415209 -0.001749315 0.002214702 -0.000012847 -0.000173470 -0.002703426 -0.001476423 -0.002699662 -0.001097858 0.002775849 0.000752201 0.003620580 0.000580278 -0.003371705 0.001946325 -0.000085052 0.079726075 0.025254414 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -816.263028997276 -816.263324900607 -0.000295903332 -816.263317790158 0.000007110449 -816.263325310918 -0.000007520759 -816.263322802326 0.000002508591 -816.263327812241 -0.000005009914 -816.263288262187 0.000039550053 -816.263288445168 -0.000000182981 -816.263288321520 0.000000123648 -816.263288450515 -0.000000128995 -816.263288463072 -0.000000012557 -816.263288463617 -0.000000000545 -816.263288463812 -0.000000000195 -816.263288463798 0.000000000014 -816.263288463803 -0.000000000005 -816.263288464 15 8.126593950714e+02 -4.047927455819e+03 1.350324489508e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828108 -18.812147 -18.810247 -18.788342 -18.785887 -14.221061 -10.054107 -10.022961 -9.985811 -9.961809 -9.949843 -9.940070 -9.939962 -9.938523 -9.933660 -9.914307 -1.119519 -1.038550 -0.982433 -0.962632 -0.957303 -0.829047 -0.759557 -0.745313 -0.701936 -0.657025 -0.651657 -0.620656 -0.574663 -0.549640 -0.525703 -0.493226 -0.479631 -0.469179 -0.456286 -0.452170 -0.448575 -0.430680 -0.418770 -0.416745 -0.399062 -0.395909 -0.389669 -0.383532 -0.361694 -0.352570 -0.344693 -0.344212 -0.335709 -0.331731 -0.292596 -0.278182 -0.273640 -0.267157 -0.264982 -0.250311 -0.247275 -0.218551 -0.147687 -0.124848 -0.068038 -0.057630 -0.012872 0.025233 0.045608 0.062948 0.076658 0.090324 0.098658 0.111732 0.123204 0.128045 0.131775 0.137319 0.143919 0.150761 0.157198 0.170383 0.173586 0.181912 0.186624 0.202158 0.221677 0.225633 0.236461 0.245947 0.250850 0.255596 0.281930 0.284753 0.298972 0.303432 0.310082 0.320425 0.331911 0.338915 0.343220 0.357806 0.368680 0.369441 0.382270 0.386141 0.392444 0.400962 0.407710 0.425981 0.434599 0.450644 0.456589 0.478277 0.491754 0.499298 0.523531 0.526735 0.541517 0.567020 0.573442 0.590843 0.599821 0.614227 0.625892 0.632037 0.668182 0.681099 0.697993 0.701888 0.710447 0.732804 0.742298 0.763412 0.785547 0.797336 0.810616 0.844445 0.852548 0.863163 0.875003 0.914665 0.929566 0.943056 0.958490 0.982607 0.996225 1.020578 1.024681 1.050351 1.064477 1.084247 1.111725 1.128492 1.161865 1.170036 1.249348 1.289812 1.340553 1.382236 1.426445 1.567193 1.620961 1.672794 1.708260 1.784030 22.265468 22.386548 22.511664 22.523333 22.556097 22.604449 22.637523 22.651486 22.674102 22.756937 31.338103 41.438792 41.455602 41.508843 41.524016 41.559065 29.115680 29.116139 29.116629 29.116939 29.116301 22.046826 15.956306 15.955819 15.953519 15.955192 15.956001 15.952778 15.954641 15.954327 15.954360 15.955860 2.494394 2.510666 2.688813 2.822084 2.853548 1.575593 1.655139 1.738709 1.580058 1.715038 1.861080 1.730187 1.477092 1.951693 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2.842885 2.913260 2.780118 2.766781 2.669433 2.602511 2.899838 2.956290 2.898050 2.762694 2.805512 2.557402 2.747239 3.184768 3.411505 3.142434 4.924624 4.873456 5.163398 5.187774 5.380439 57.411198 57.409935 57.403608 57.398524 57.408362 57.398047 57.396877 57.389565 57.393780 57.384088 80.066868 105.852438 105.851421 105.842759 105.842789 105.837116 8.126593950714D+02 PT4698S 2018-03-15T19:45:08.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O N C C C C C C C C C C H H H H H H H H H -0.113602 -0.166534 -0.192242 -0.390262 -0.178101 0.035049 0.418024 0.187036 -0.718761 0.506214 -0.340780 -0.534952 -0.425085 -0.817426 0.176935 0.073037 0.330592 0.272640 0.251091 0.282278 0.246549 0.238160 0.243286 0.230732 0.386123 0.00000 -14.22106 -10.05411 -10.02296 -9.98581 -9.96181 -9.94984 -9.94007 -9.93996 -9.93852 -9.93366 -9.91431 -1.11952 -1.03855 -0.98243 -0.96263 -0.95730 -0.82905 -0.75956 -0.74531 -0.70194 -0.65702 -0.65166 -0.62066 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5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13258 0.85906 0.98526 0.85472 1.27061 0.99329 1.09204 0.40222 0.31527 0.22708 1.13276 0.85881 0.99217 0.93092 1.22986 1.01914 1.03674 0.36784 0.26414 0.36058 1.13275 0.85881 0.98782 0.94319 0.87252 1.35082 1.06649 0.16727 0.44931 0.37803 1.13238 0.85933 0.95957 0.88401 1.06798 1.20876 1.16545 0.27715 0.44217 0.37343 1.13256 0.85912 0.98007 0.85472 1.23281 1.04793 1.08598 0.40368 0.37075 0.24895 1.15967 0.83045 0.89395 0.65845 0.95256 0.99141 0.96124 0.08219 0.14579 0.30608 1.17439 0.81392 0.75842 0.37990 0.90264 0.89494 0.78032 -0.13459 -0.17484 0.12989 1.17437 0.81379 0.76039 0.42075 0.90608 0.80670 0.86196 -0.11280 -0.04771 0.18061 1.17419 0.81410 0.72180 0.72600 0.85374 0.95583 0.89831 0.07900 0.30000 0.15154 1.17443 0.81402 0.75912 0.40019 0.90311 0.90015 0.76866 -0.11290 -0.23077 0.14971 1.17439 0.81402 0.75508 0.55656 0.91593 0.91351 0.78388 0.09620 0.13502 0.24015 1.17436 0.81392 0.75110 0.60788 0.89807 0.94427 0.77946 0.16939 0.17423 0.22325 1.17442 0.81400 0.75660 0.56189 0.91812 0.92230 0.76047 0.12944 0.14623 0.21034 1.17418 0.81433 0.72314 0.73433 0.86775 0.94089 0.92821 0.14264 0.24697 0.22705 1.17470 0.81374 0.79943 0.38221 0.85806 0.70910 0.86459 0.07599 0.12705 0.04202 1.17467 0.81388 0.81257 0.26082 0.86317 0.75240 0.81450 0.13356 0.16591 0.06656 0.50113 0.20760 0.50610 0.24744 0.51480 0.24298 0.50668 0.20478 0.51449 0.24267 0.50881 0.25422 0.50561 0.25023 0.50922 0.26132 0.47116 0.14182 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 O O O O O N C C C C C C C C C C H H H H H H H H H -0.132139 -0.192962 -0.206989 -0.370239 -0.216569 0.018215 0.475013 0.235868 -0.674517 0.474300 -0.384739 -0.535938 -0.393802 -0.799493 0.153105 0.141966 0.291270 0.246461 0.242213 0.288540 0.242844 0.236961 0.244156 0.229457 0.387017 0.00000 -1.29008274e+00 1.23537356e+00 6.78348614e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2791 3.1400 1.7242 4.8564 -70.2048 -94.3861 -98.6477 -6.4385 -0.6002 5.4087 17.5414 -6.6399 -10.9016 -6.4385 -0.6002 5.4087 14.4854 22.2016 10.0903 -1.2978 -12.6096 -31.3480 -18.1517 -13.6736 16.1303 10.0759 -2971.8575 -1016.7868 -376.0938 -7.7036 -147.2574 103.1165 -48.1014 7.4434 -52.5986 -724.3718 -756.5022 -222.8878 28.5753 -3.4601 51.7726 0 -816.2632885 5.24E-9 7.612E-5 13.0416196,-4.9365821,-8.1050375,-4.7868893,-0.4462557,4.0212187 C01 [X(C10H9N1O5)] -1.2900827 1.2353736 0.6783486 @ -0.000034093 0.000084222 -0.000156568 0.000065744 0.000067234 0.000010832 -0.000089544 0.000007820 0.000008894 0.000068112 -0.000030918 -0.000209477 -0.000028447 0.000006493 -0.000167463 -0.000017255 -0.000054334 -0.000047685 -0.000130643 -0.000023403 -0.000003167 0.000061718 -0.000060662 0.000039935 0.000156383 0.000078699 0.000005746 -0.000001188 0.000016651 -0.000010497 0.000047271 -0.000007869 0.000009367 -0.000003995 0.000024501 -0.000027198 -0.000037251 -0.000023449 0.000048306 0.000022268 -0.000013107 -0.000000621 0.000133551 -0.000140106 0.000155850 -0.000115625 0.000101116 0.000372630 -0.000036490 -0.000031415 0.000007780 -0.000043898 -0.000026172 -0.000050172 0.000001260 -0.000000402 -0.000005039 -0.000002824 0.000013357 -0.000007358 -0.000000107 0.000000437 -0.000002610 -0.000009376 -0.000008347 0.000019393 -0.000003309 0.000028113 0.000013951 -0.000004356 0.000002737 -0.000019887 0.000002095 -0.000011200 0.000015058 214.1106999999999 AuxInfo=1/0/N:14,13,11,12,9,10,7,8,15,16,6,1,4,5,2,3/E:(15,16)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1,15.1,16.1/rA:25O1O1O1OO1NC3C3CC3C3C3C3CC3C3HHHHHHHHH/rB:;;;;s2s3;;s6s7;s7;;s7;s8s10;s10s11;s10;s1s9;s4s5s15;s9;s9;s11;s12;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000271543 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H9NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1106999999999 0 1 AuxInfo=1/0/N:14,13,11,12,9,10,7,8,15,16,6,1,4,5,2,3/E:(15,16)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1,15.1,16.1/rA:25O1O1O1OO1NC3C3CC3C3C3C3CC3C3HHHHHHHHH/rB:;;;;s2s3;;s6s7;s7;;s7;s8s10;s10s11;s10;s1s9;s4s5s15;s9;s9;s11;s12;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26958.inp" -scrdir="/scratch/" chk=000271543-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 000271543 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 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 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| 0.000379 0.000081 0.152475 0.034347 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.935962e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1068.6803492338 178 420 178 58 58 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 25 25 25 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 0 214.1106999999999 AuxInfo=1/0/N:14,13,11,12,9,10,7,8,15,16,6,1,4,5,2,3/E:(15,16)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1,15.1,16.1/rA:25O1O1O1OO1NC3C3CC3C3C3C3CC3C3HHHHHHHHH/rB:;;;;s2s3;;s6s7;s7;;s7;s8s10;s10s11;s10;s1s9;s4s5s15;s9;s9;s11;s12;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.910047 0.000000 3.226046 2.268560 0.000000 2.756454 5.672784 3.517249 0.000000 3.567614 5.618808 3.405034 2.326882 0.000000 3.747038 1.288999 1.299089 4.690808 4.539616 0.000000 2.943896 3.678809 2.873490 4.874344 4.312406 2.538679 0.000000 3.539990 2.383719 2.399607 5.244454 4.945537 1.482713 1.425431 0.000000 2.463688 4.335157 2.713982 3.791807 2.892233 3.064419 1.515350 2.604966 0.000000 5.158976 4.137910 4.838965 7.420226 7.159621 3.771561 2.899979 2.454742 4.414440 0.000000 3.712515 4.784400 4.276236 5.994787 5.421192 3.792512 1.415708 2.406940 2.532634 2.464688 0.000000 4.622331 2.730948 3.631813 6.544674 6.359292 2.455780 2.489484 1.414174 3.903094 1.410451 2.802732 0.000000 4.745531 4.972603 5.072124 7.154920 6.731638 4.270500 2.474223 2.790064 3.847038 1.419655 1.409839 2.420567 0.000000 6.542272 5.071270 6.170425 8.844985 8.663256 5.001337 4.416687 3.850117 5.930936 1.516800 3.859110 2.548980 2.560699 0.000000 1.249456 4.571969 2.586275 2.431826 2.468345 3.322939 2.541490 3.263123 1.536566 5.223076 3.571338 4.568597 4.785573 6.702604 0.000000 2.446498 5.170978 2.913982 1.381292 1.252372 4.045170 3.855069 4.420900 2.581898 6.609422 4.982486 5.801891 6.235008 8.093904 1.544200 0.000000 3.298975 4.199434 2.518429 3.892248 2.459907 3.026994 2.191488 2.936018 1.102647 4.956466 3.306755 4.279073 4.537401 6.447596 2.151883 2.577539 0.000000 2.916493 5.397950 3.812164 4.299543 3.204766 4.139991 2.149568 3.483841 1.108376 4.863175 2.583890 4.635946 3.992384 6.347242 2.143714 3.064084 1.774005 0.000000 3.893141 5.768335 4.966501 6.138031 5.433488 4.690409 2.162832 3.403914 2.706121 3.449458 1.095413 3.898039 2.168643 4.728318 3.734969 5.078748 3.527052 2.287958 0.000000 5.321436 2.339725 3.888441 7.018092 6.963730 2.607511 3.459975 2.159604 4.763455 2.184929 3.895749 1.093768 3.426918 2.779605 5.289662 6.395670 5.013830 5.595619 4.991147 0.000000 5.527743 6.043062 6.147218 8.035427 7.589737 5.366599 3.455557 3.886091 4.702172 2.178554 2.169556 3.417644 1.096179 2.768634 5.642625 7.110901 5.428272 4.644148 2.485549 4.343340 0.000000 6.781111 4.883943 6.247531 8.993383 9.026565 5.031615 4.935398 4.114258 6.434625 2.178829 4.607591 2.724677 3.425711 1.103433 7.027956 8.375732 6.933052 6.982467 5.550272 2.556506 3.750961 0.000000 7.328664 5.386936 6.631310 9.508935 9.104466 5.424764 4.912950 4.336758 6.398440 2.173167 4.361981 3.065249 3.102880 1.106978 7.337945 8.662957 6.774648 6.790297 5.193781 3.189161 3.226836 1.780062 0.000000 6.865848 6.047208 6.952303 9.346659 9.227016 5.859456 4.930664 4.603947 6.411645 2.177692 4.111060 3.425107 2.719742 1.103548 7.146409 8.612512 7.048589 6.683771 4.803265 3.781083 2.513495 1.786862 1.781324 0.000000 3.742702 6.266779 4.112659 0.996284 2.422350 5.364811 5.700631 6.047064 4.526059 8.302546 6.857261 7.375196 8.048744 9.735926 3.303299 1.957628 4.439886 4.988897 6.972017 7.804249 8.939722 9.879326 10.357303 10.274637 0.000000 C10H9NO5 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 0 214.1106999999999 AuxInfo=1/0/N:14,13,11,12,9,10,7,8,15,16,6,1,4,5,2,3/E:(15,16)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1,15.1,16.1/rA:25O1O1O1OO1NC3C3CC3C3C3C3CC3C3HHHHHHHHH/rB:;;;;s2s3;;s6s7;s7;;s7;s8s10;s10s11;s10;s1s9;s4s5s15;s9;s9;s11;s12;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0505022 0.3196412 0.2734069 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= 6555 NPrTT= 34293 LenC2= 5918 LenP2D= 19959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.57D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -815.776387286199 -815.837470175111 -0.061082888912 -813.999493928370 1.837976246741 -815.918970999499 -1.919477071129 -815.548735848665 0.370235150834 -816.242254086315 -0.693518237649 -816.254360105909 -0.012106019594 -816.262581684071 -0.008221578162 -816.263195334746 -0.000613650675 -816.263258671096 -0.000063336350 -816.263289873765 -0.000031202669 -816.263300124839 -0.000010251074 -816.263307219970 -0.000007095131 -816.263312655932 -0.000005435963 -816.263326268813 -0.000013612881 -816.263326211295 0.000000057518 -816.263326359228 -0.000000147933 -816.263326390004 -0.000000030776 -816.263326476245 -0.000000086241 -816.263326490776 -0.000000014531 -816.263326491032 -0.000000000256 -816.263326491065 -0.000000000033 -816.263326491075 -0.000000000010 -816.263326491 23 8.126592137012e+02 -4.047927165699e+03 1.350324276273e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781517. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.92D-15 1.28D-09 XBig12= 4.23D+02 1.08D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.92D-15 1.28D-09 XBig12= 6.62D+02 8.86D+00. 75 vectors produced by pass 2 Test12= 8.92D-15 1.28D-09 XBig12= 1.70D+00 1.25D-01. 75 vectors produced by pass 3 Test12= 8.92D-15 1.28D-09 XBig12= 1.60D-03 3.62D-03. 63 vectors produced by pass 4 Test12= 8.92D-15 1.28D-09 XBig12= 3.98D-07 4.75D-05. 15 vectors produced by pass 5 Test12= 8.92D-15 1.28D-09 XBig12= 4.79D-11 9.30D-07. 3 vectors produced by pass 6 Test12= 8.92D-15 1.28D-09 XBig12= 8.65D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 381 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.660 7.117 135.496 -8.349 5.292 86.184 349.435 -0.841 316.489 -31.006 12.633 185.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1260.600S 2018-03-15T19:50:27.000+01:00 -18.82811 -18.81215 -18.81026 -18.78834 -18.78588 -14.22107 -10.05411 -10.02296 -9.98583 -9.96182 -9.94985 -9.94008 -9.93996 -9.93853 -9.93366 -9.91431 -1.11952 -1.03855 -0.98243 -0.96263 -0.95730 -0.82905 -0.75956 -0.74532 -0.70194 -0.65703 -0.65166 -0.62066 -0.57467 -0.54964 -0.52570 -0.49323 -0.47963 -0.46918 -0.45629 -0.45217 -0.44857 -0.43068 -0.41877 -0.41675 -0.39906 -0.39591 -0.38967 -0.38353 -0.36169 -0.35257 -0.34469 -0.34421 -0.33571 -0.33173 -0.29260 -0.27818 -0.27364 -0.26717 -0.26499 -0.25032 -0.24728 -0.21855 -0.14769 -0.12485 -0.06805 -0.05764 -0.01287 0.02523 0.04561 0.06295 0.07665 0.09033 0.09865 0.11173 0.12320 0.12805 0.13176 0.13731 0.14391 0.15075 0.15718 0.17036 0.17357 0.18192 0.18663 0.20215 0.22165 0.22563 0.23642 0.24594 0.25082 0.25558 0.28191 0.28480 0.29898 0.30342 0.31010 0.32043 0.33188 0.33889 0.34321 0.35779 0.36865 0.36947 0.38223 0.38618 0.39244 0.40095 0.40770 0.42594 0.43457 0.45064 0.45658 0.47826 0.49177 0.49929 0.52353 0.52674 0.54151 0.56700 0.57340 0.59084 0.59982 0.61421 0.62586 0.63203 0.66817 0.68112 0.69797 0.70189 0.71045 0.73280 0.74230 0.76342 0.78558 0.79733 0.81061 0.84445 0.85256 0.86316 0.87500 0.91464 0.92954 0.94306 0.95848 0.98257 0.99622 1.02059 1.02466 1.05035 1.06448 1.08420 1.11172 1.12850 1.16185 1.17000 1.24936 1.28984 1.34055 1.38228 1.42648 1.56719 1.62096 1.67278 1.70826 1.78399 22.26546 22.38655 22.51166 22.52333 22.55609 22.60445 22.63752 22.65148 22.67410 22.75693 31.33810 41.43879 41.45560 41.50884 41.52402 41.55906 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 O O O O O N C C C C C C C C C C H H H H H H H H H -0.132131 -0.192930 -0.206998 -0.370230 -0.216549 0.018273 0.474928 0.235586 -0.674348 0.474356 -0.384641 -0.535794 -0.393868 -0.799475 0.153099 0.141895 0.291252 0.246427 0.242171 0.288534 0.242850 0.236965 0.244149 0.229452 0.387025 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O O N C C C C C C C C C C -0.132131 -0.192930 -0.206998 0.016796 -0.216549 0.018273 0.474928 0.235586 -0.136669 0.474356 -0.142470 -0.247260 -0.151018 -0.088909 0.153099 0.141895 0.00000 -1.41542231e+00 -1.19573702e+00 -4.66628088e-01 1.87659880e+02 7.11678764e+00 1.35495592e+02 -8.34851586e+00 5.29211255e+00 8.61836966e+01 -48.8391 -6.4331 -0.0001 0.0006 0.0008 4.3478 7.8751 28.4392 37.6093 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -48.7356 28.4314 37.6048 46.4571 62.7095 92.2281 137.0769 166.4806 188.8444 219.2438 281.1385 324.4080 338.8354 362.3353 380.1154 395.0659 430.0759 471.6478 502.7594 525.0132 544.0418 590.5156 625.0855 667.7550 674.8235 693.5834 725.8857 746.1423 773.2796 811.7705 851.6668 900.9229 922.1567 937.6744 979.2895 998.9076 1005.2640 1051.1780 1065.6371 1098.7975 1146.6825 1185.1726 1198.0317 1217.4419 1230.0931 1282.8252 1307.0326 1331.8288 1349.0951 1377.9359 1401.6893 1412.1197 1444.6348 1469.3155 1474.0226 1503.1211 1570.5371 1623.8925 1625.6763 1641.1300 2983.1713 2993.1407 3066.1895 3073.3729 3095.1862 3131.2604 3153.6775 3169.8871 3509.9830 1.0155 11.3782 7.4390 6.4646 9.4325 7.5613 6.3294 4.6613 7.6402 5.1381 4.9009 3.9375 5.5542 4.9545 3.1518 5.7412 3.5362 6.2654 4.9133 4.1410 4.3834 2.2358 1.8047 7.4183 4.6633 4.1419 5.4885 7.9907 5.3953 2.3250 2.0099 3.8187 1.4715 2.1845 1.4133 3.6354 1.5596 1.6231 2.8095 2.0820 1.5014 1.1664 4.7873 2.5339 3.3944 1.4348 1.6688 2.4764 6.7182 4.2351 1.2186 4.3278 1.1215 1.1019 1.0549 3.2508 6.0929 8.7969 8.2271 9.9793 1.0390 1.0646 1.0951 1.0940 1.1001 1.0882 1.0969 1.0920 1.0643 0.0014 0.0054 0.0062 0.0082 0.0219 0.0379 0.0701 0.0761 0.1605 0.1455 0.2282 0.2441 0.3757 0.3832 0.2683 0.5280 0.3854 0.8212 0.7317 0.6725 0.7644 0.4594 0.4155 1.9489 1.2512 1.1739 1.7039 2.6211 1.9008 0.9027 0.8589 1.8262 0.7372 1.1316 0.7986 2.1373 0.9286 1.0567 1.8797 1.4810 1.1632 0.9653 4.0483 2.2128 3.0261 1.3912 1.6797 2.5881 7.2043 4.7377 1.4106 5.0846 1.3790 1.4015 1.3504 4.3274 8.8547 13.6677 12.8105 15.8357 5.4476 5.6196 6.0658 6.0883 6.2097 6.2864 6.4275 6.4649 7.7254 0.7554 1.3042 6.1711 1.0098 0.8924 0.2701 0.3390 0.3957 4.7181 7.8612 3.6799 1.0620 1.4917 0.7681 0.8203 2.6210 0.2720 9.4735 6.0647 9.3450 13.9390 68.3723 172.8902 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