Gaussian 09 GINC-KIMIK2077 CBGUSER 000043154 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.08259999999996 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,12,13,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:1.3,2.3,7.3,8.3,10.1,12.1/rA:21OOOO1O1CCCCC3C3C3C3HHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s8;s9s10;s2s4s6;s3s5s7;s6;s7;s8;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13471.inp" -scrdir="/scratch/" chk=000043154.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000043154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 8 9 12 20 13 21 12 13 7 8 12 14 9 13 15 10 16 11 17 11 18 19 1.4555 1.4578 1.3556 0.9809 1.3555 0.981 1.222 1.222 1.5524 1.5399 1.497 1.0975 1.5402 1.4983 1.0959 1.503 1.0913 1.5 1.0914 1.3396 1.0775 1.0776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 13 7 7 7 8 8 12 6 6 6 9 9 13 1 1 1 6 6 10 1 1 1 7 7 11 8 8 11 9 9 10 2 2 4 3 3 5 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 20 21 8 12 14 12 14 14 9 13 15 13 15 15 6 10 16 10 16 16 7 11 17 11 17 17 11 18 18 10 19 19 4 6 6 5 7 7 96.4455 111.9262 111.9348 101.4481 112.9385 110.5442 113.0246 110.3313 108.4446 101.6914 110.6498 115.7415 110.3465 110.7551 107.5733 98.9171 99.2432 111.248 111.8476 116.981 115.7211 100.2995 99.4287 110.9637 109.3201 118.6733 115.3784 106.172 126.8607 126.8439 106.0358 126.986 126.8613 124.27 110.6787 125.0512 124.2605 110.6792 125.0601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 9 9 9 8 8 8 20 20 21 21 8 8 8 12 12 12 14 14 14 7 7 7 12 12 12 14 14 14 7 7 8 8 14 14 6 6 6 13 13 13 15 15 15 6 6 9 9 15 15 1 1 6 6 16 16 1 1 7 7 17 17 8 8 18 18 1 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 8 8 8 9 9 9 12 12 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 6 10 16 7 11 17 4 6 5 7 9 13 15 9 13 15 9 13 15 1 10 16 1 10 16 1 10 16 2 4 2 4 2 4 1 11 17 1 11 17 1 11 17 3 5 3 5 3 5 11 18 11 18 11 18 10 19 10 19 10 19 9 19 9 19 61.3569 -52.671 -175.0183 -59.0457 52.7346 174.6648 -0.033 179.8631 0.1008 179.9765 3.8139 121.0351 -116.2871 125.0816 -117.6972 4.9805 -113.217 4.0042 126.6819 -39.3755 64.3978 -158.8162 -160.5829 -56.8097 79.9763 77.8104 -178.4163 -41.6303 -176.6265 3.2685 -62.1679 117.7271 60.4958 -119.6092 32.9634 -70.932 153.8835 -84.4772 171.6274 36.4429 156.5169 52.6215 -82.5631 65.2119 -114.9136 176.9718 -3.1537 -62.1039 117.7706 33.5958 -150.2409 -69.9631 106.2002 152.6705 -31.1662 -33.3635 150.3727 71.1306 -105.1333 -152.0612 31.6749 -0.1154 176.1546 -176.2795 -0.0095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4252 LenP2D= 15248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.18D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00172 0.00547 0.01320 0.01827 0.02256 0.02268 0.02499 0.02763 0.03487 0.03971 0.04028 0.04230 0.04409 0.04711 0.05074 0.05221 0.05995 0.06086 0.07285 0.07552 0.09766 0.11878 0.12914 0.13211 0.14505 0.15282 0.15882 0.16012 0.16184 0.17490 0.19868 0.24467 0.24768 0.25051 0.25547 0.27155 0.27467 0.28209 0.29969 0.31030 0.32445 0.32973 0.34020 0.34156 0.34659 0.34746 0.36054 0.36296 0.37543 0.45251 0.51134 0.51214 0.53668 0.55251 0.88237 0.94598 RFO step: Lambda=-1.99133338D-07. 1 2 3 0.00190431 0.00000343 0.00000000 0.00000274 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.81532 2.83529 2.65004 1.88158 2.64731 1.88211 2.36261 2.36160 2.94657 3.02389 2.85716 2.08041 2.99265 2.87112 2.09265 2.89761 2.07004 2.89152 2.07003 2.57209 2.06158 2.06160 1.65438 1.90827 1.90502 1.76985 1.98696 1.94600 1.98283 1.87983 1.89441 1.77720 2.01649 1.92407 1.93295 1.94409 1.86975 1.73059 1.78571 1.93659 1.88418 2.00515 2.07777 1.74817 1.78119 1.92976 1.86680 2.00891 2.08617 1.84578 2.18704 2.24779 1.85118 2.18188 2.24710 2.13111 1.92761 2.22427 2.12792 1.96397 2.19057 1.06822 -0.86526 -3.09944 -1.05543 0.86368 3.10120 0.01710 3.13924 -0.00654 3.09616 0.03145 2.12722 -2.03355 2.16773 -2.01968 0.10273 -1.96500 0.13077 2.25318 -0.67670 1.17717 -2.74151 -2.81583 -0.96197 1.40255 1.36853 -3.06079 -0.69627 3.06537 -0.09697 -1.20351 1.91733 0.88706 -2.27529 0.61898 -1.23196 2.68827 -1.53455 2.89770 0.53474 2.66960 0.81867 -1.54429 0.52465 -2.65750 2.53318 -0.64897 -1.62668 1.47436 0.56802 -2.64508 -1.24713 1.82295 2.70929 -0.50382 -0.56218 2.65679 1.26518 -1.79904 -2.69608 0.52289 -0.00043 3.05989 -3.06715 -0.00682 -0.00009 0.00011 0.00006 0.00001 0.00014 0.00002 -0.00008 -0.00017 -0.00001 0.00003 0.00001 0.00000 -0.00004 0.00010 0.00000 0.00004 0.00000 0.00001 0.00000 0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00027 0.00024 0.00029 -0.00006 0.00041 -0.00006 -0.00021 -0.00022 0.00006 -0.00001 -0.00008 0.00001 -0.00033 -0.00011 0.00001 -0.00004 -0.00001 -0.00005 0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00012 -0.00015 0.00002 0.00005 -0.00022 -0.00004 0.00015 0.00005 -0.00002 -0.00003 0.00030 -0.00004 0.00006 -0.00023 0.00018 0.00006 0.00018 -0.00019 0.00003 -0.00017 -0.00017 -0.00004 -0.00006 0.00029 0.00017 -0.00023 -0.00009 0.00000 0.00010 0.00008 -0.00001 -0.00004 0.00006 -0.00024 0.00019 0.00003 -0.00023 0.00021 -0.00027 -0.00014 -0.00006 -0.00035 -0.00010 -0.00043 0.00016 0.00041 -0.00005 -0.00007 -0.00096 -0.00104 -0.00115 -0.00098 -0.00106 -0.00116 -0.00106 -0.00114 -0.00124 0.00072 0.00080 0.00039 0.00067 0.00075 0.00034 0.00053 0.00061 0.00020 0.00386 0.00413 0.00389 0.00415 0.00409 0.00435 0.00077 0.00080 0.00068 0.00085 0.00087 0.00075 0.00113 0.00115 0.00104 0.00013 0.00011 0.00005 0.00003 -0.00005 -0.00008 0.00033 0.00044 0.00018 0.00028 0.00050 0.00061 0.00030 -0.00011 0.00019 -0.00022 0.00055 0.00014 -0.00030 0.00014 -0.00040 0.00003 -0.00017 0.00028 0.00002 0.00005 0.00005 0.00007 0.00001 -0.00007 -0.00017 0.00001 0.00010 0.00002 -0.00001 0.00040 -0.00002 0.00017 0.00000 0.00007 -0.00002 0.00004 0.00001 0.00004 0.00001 0.00016 0.00009 0.00001 0.00005 -0.00004 0.00006 0.00008 -0.00014 0.00009 0.00020 0.00000 -0.00023 0.00000 -0.00006 0.00014 -0.00009 0.00003 -0.00002 -0.00002 -0.00002 0.00000 -0.00011 -0.00002 0.00000 0.00019 -0.00009 0.00002 0.00015 -0.00017 -0.00002 0.00011 -0.00008 -0.00006 0.00003 0.00003 -0.00006 0.00014 -0.00008 -0.00017 -0.00017 -0.00010 0.00019 0.00016 -0.00003 0.00000 0.00005 0.00012 0.00023 -0.00006 -0.00018 -0.00011 0.00004 -0.00008 -0.00001 -0.00014 -0.00026 -0.00019 0.00006 0.00000 -0.00006 -0.00004 -0.00009 -0.00015 0.00005 -0.00001 -0.00007 0.00094 0.00100 0.00102 0.00108 0.00107 0.00112 -0.00009 0.00003 -0.00002 -0.00026 -0.00014 -0.00019 -0.00004 0.00008 0.00003 -0.00075 -0.00063 -0.00067 -0.00055 -0.00084 -0.00072 0.00017 0.00018 0.00006 0.00007 0.00013 0.00013 0.00000 -0.00007 -0.00003 -0.00011 0.00017 0.00009 -0.00004 0.00005 -0.00007 0.00002 -0.00045 0.00052 0.00031 -0.00001 0.00047 0.00002 -0.00021 -0.00029 -0.00011 0.00000 0.00002 0.00003 -0.00034 0.00029 0.00000 0.00013 -0.00001 0.00002 -0.00001 0.00005 -0.00001 0.00001 -0.00001 0.00005 -0.00006 0.00003 0.00010 -0.00027 0.00001 0.00023 -0.00009 0.00007 0.00017 0.00030 -0.00027 0.00006 -0.00029 0.00032 -0.00004 0.00021 -0.00022 0.00002 -0.00019 -0.00016 -0.00015 -0.00007 0.00030 0.00036 -0.00032 -0.00007 0.00015 -0.00007 0.00005 0.00010 -0.00011 0.00000 -0.00021 0.00022 -0.00004 -0.00009 0.00013 -0.00045 -0.00030 -0.00017 -0.00016 0.00006 -0.00046 0.00016 0.00047 0.00007 0.00016 -0.00102 -0.00123 -0.00126 -0.00094 -0.00114 -0.00118 -0.00120 -0.00140 -0.00143 0.00078 0.00080 0.00033 0.00064 0.00066 0.00019 0.00058 0.00061 0.00013 0.00480 0.00513 0.00491 0.00524 0.00515 0.00548 0.00068 0.00083 0.00066 0.00059 0.00073 0.00056 0.00109 0.00124 0.00107 -0.00062 -0.00052 -0.00062 -0.00052 -0.00089 -0.00080 0.00051 0.00062 0.00024 0.00035 0.00063 0.00075 0.00030 -0.00018 0.00016 -0.00032 0.00072 0.00023 -0.00034 0.00019 -0.00047 0.00006 2.81488 2.83581 2.65035 1.88157 2.64777 1.88213 2.36240 2.36131 2.94646 3.02389 2.85718 2.08044 2.99231 2.87141 2.09264 2.89774 2.07003 2.89154 2.07002 2.57214 2.06157 2.06161 1.65436 1.90832 1.90496 1.76988 1.98705 1.94573 1.98285 1.88006 1.89432 1.77727 2.01665 1.92437 1.93268 1.94415 1.86946 1.73091 1.78568 1.93680 1.88396 2.00517 2.07758 1.74801 1.78104 1.92969 1.86710 2.00927 2.08585 1.84571 2.18719 2.24772 1.85123 2.18198 2.24699 2.13111 1.92739 2.22450 2.12788 1.96388 2.19070 1.06778 -0.86556 -3.09960 -1.05559 0.86375 3.10073 0.01725 3.13970 -0.00647 3.09633 0.03042 2.12600 -2.03481 2.16679 -2.02082 0.10156 -1.96620 0.12937 2.25175 -0.67593 1.17797 -2.74118 -2.81520 -0.96130 1.40274 1.36911 -3.06018 -0.69614 3.07017 -0.09185 -1.19859 1.92257 0.89221 -2.26981 0.61966 -1.23113 2.68893 -1.53397 2.89843 0.53530 2.67070 0.81990 -1.54322 0.52403 -2.65802 2.53256 -0.64949 -1.62757 1.47357 0.56853 -2.64446 -1.24690 1.82330 2.70992 -0.50308 -0.56188 2.65661 1.26534 -1.79936 -2.69537 0.52312 -0.00077 3.06008 -3.06762 -0.00677 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000030 0.009417 0.001905 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.921831e-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 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 8 9 12 20 13 21 12 13 7 8 12 14 9 13 15 10 16 11 17 11 18 19 1.4898 1.5004 1.4023 0.9957 1.4009 0.996 1.2502 1.2497 1.5593 1.6002 1.5119 1.1009 1.5836 1.5193 1.1074 1.5333 1.0954 1.5301 1.0954 1.3611 1.0909 1.091 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 8 12 13 7 7 7 8 8 12 6 6 6 9 9 13 1 1 1 6 6 10 1 1 1 7 7 11 8 8 11 9 9 10 2 2 4 3 3 5 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 20 21 8 12 14 12 14 14 9 13 15 13 15 15 6 10 16 10 16 16 7 11 17 11 17 17 11 18 18 10 19 19 4 6 6 5 7 7 94.7887 109.3357 109.1496 101.4052 113.8443 111.4973 113.6079 107.7064 108.5416 101.8263 115.5361 110.2412 110.7499 111.3882 107.129 99.1555 102.3138 110.9584 107.9554 114.8866 119.0473 100.163 102.0546 110.5671 106.9598 115.1018 119.5285 105.7553 125.3082 128.7888 106.0648 125.0128 128.7493 122.1039 110.4438 127.4415 121.9207 112.5273 125.5102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 9 9 9 8 8 8 20 20 21 21 8 8 8 12 12 12 14 14 14 7 7 7 12 12 12 14 14 14 7 7 8 8 14 14 6 6 6 13 13 13 15 15 15 6 6 9 9 15 15 1 1 6 6 16 16 1 1 7 7 17 17 8 8 18 1 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 8 8 8 9 9 9 12 12 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 10 16 7 11 17 4 6 5 7 9 13 15 9 13 15 9 13 15 1 10 16 1 10 16 1 10 16 2 4 2 4 2 4 1 11 17 1 11 17 1 11 17 3 5 3 5 3 5 11 18 11 18 11 18 10 19 10 19 10 19 9 19 9 61.2046 -49.5758 -177.5848 -60.4715 49.4854 177.6855 0.9795 179.865 -0.3746 177.3971 1.8017 121.8809 -116.5139 124.2018 -115.7191 5.8861 -112.5864 7.4927 129.0979 -38.7721 67.4466 -157.0767 -161.3353 -55.1166 80.3601 78.411 -175.3703 -39.8936 175.6328 -5.5563 -68.9559 109.8551 50.8247 -130.3643 35.4647 -70.586 154.0265 -87.9235 166.0258 30.6383 152.957 46.9063 -88.4812 30.0602 -152.2634 145.1406 -37.183 -93.2016 84.4748 32.5454 -151.552 -71.4555 104.4471 155.2306 -28.8668 -32.2107 152.2227 72.4892 -103.0773 -154.4742 29.9592 -0.0248 175.3189 -175.7347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.08259999999996 AuxInfo=1/0/N:10,11,8,9,6,7,12,13,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:1.3,2.3,7.3,8.3,10.1,12.1/rA:21OOOO1O1CCCCC3C3C3C3HHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s8;s9s10;s2s4s6;s3s5s7;s6;s7;s8;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.258171 0.000000 4.121645 4.582507 0.000000 4.440357 2.279520 3.680437 0.000000 3.164844 5.710736 2.279366 5.039691 0.000000 2.276939 2.347665 2.923500 2.415609 3.447472 0.000000 2.302210 3.732611 2.348796 2.837295 2.416940 1.552445 0.000000 1.455463 2.929902 4.258850 3.489158 4.067832 1.539892 2.393811 0.000000 1.457764 4.538362 3.696510 3.959606 2.772348 2.398200 1.540201 2.172513 0.000000 2.253885 3.508329 5.104681 3.566052 4.846492 2.520458 2.867406 1.502958 2.270325 0.000000 2.256408 4.439843 4.825928 3.856425 4.245265 2.904505 2.480075 2.274818 1.499961 1.339557 0.000000 3.637208 1.355555 3.554237 1.221971 4.686741 1.496952 2.542131 2.532853 3.543718 2.991245 3.568157 0.000000 3.005605 4.666619 1.355513 3.856723 1.221950 2.509119 1.498328 3.481502 2.494391 4.253670 3.801618 3.572305 0.000000 2.666559 2.605290 2.662439 3.097712 3.337624 1.097505 2.193273 2.179493 3.100682 3.468196 3.876138 2.117777 2.495650 0.000000 3.255164 3.979101 2.605064 2.435336 3.077734 2.255860 1.095902 3.165394 2.183925 3.226715 2.678118 2.642949 2.106544 3.011305 0.000000 2.111973 2.946790 4.974529 4.151881 4.825455 2.255420 3.392713 1.091261 3.182256 2.207561 3.223349 3.040454 4.305932 2.519389 4.198620 0.000000 2.110590 5.607206 4.041128 4.890406 2.556335 3.391036 2.275168 3.179939 1.091373 3.215262 2.200956 4.571595 2.721671 3.945934 2.779643 4.109725 0.000000 3.261378 3.606623 6.002601 3.861270 5.909174 3.299262 3.826361 2.315796 3.326095 1.077528 2.164838 3.368102 5.256111 4.232924 4.033262 2.671907 4.231616 0.000000 3.264800 5.249269 5.530857 4.375336 4.916983 3.870174 3.251252 3.330517 2.314269 2.165035 1.077567 4.333472 4.524442 4.878895 3.146671 4.240136 2.666838 2.632094 0.000000 5.178475 0.980911 5.213911 2.411990 6.536563 3.225337 4.480064 3.824028 5.341260 4.173751 5.098025 1.947498 5.432799 3.513104 4.538017 3.840582 6.410941 4.086588 5.791199 0.000000 4.788468 5.427920 0.980979 4.618965 2.411937 3.806604 3.226695 5.076563 4.435242 5.998630 5.675393 4.483535 1.947609 3.377420 3.508331 5.727048 4.616478 6.927195 6.369424 6.054719 0.000000 1.1006109 0.8392144 0.5822583 -10.04611 -10.04050 -9.96567 -9.95767 -9.94032 -9.93129 -9.91137 -9.91068 -1.05010 -1.04476 -0.98818 -0.96382 -0.95828 -0.76917 -0.72920 -0.71457 -0.64135 -0.60389 -0.55602 -0.53421 -0.50912 -0.50189 -0.48799 -0.45412 -0.43166 -0.42872 -0.42016 -0.41289 -0.39168 -0.37873 -0.36850 -0.35808 -0.35313 -0.33691 -0.33432 -0.31623 -0.30374 -0.29381 -0.28807 -0.25385 -0.23823 -0.23371 -0.20892 -0.05630 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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 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 -18.82626 -18.82016 -18.77450 -18.76906 -18.76349 -10.04611 -10.04050 -9.96567 -9.95767 -9.94032 -9.93129 -9.91137 -9.91068 -1.05010 -1.04476 -0.98818 -0.96382 -0.95828 -0.76917 -0.72920 -0.71457 -0.64135 -0.60389 -0.55602 -0.53421 -0.50912 -0.50189 -0.48799 -0.45412 -0.43166 -0.42872 -0.42016 -0.41289 -0.39168 -0.37873 -0.36850 -0.35808 -0.35313 -0.33691 -0.33432 -0.31623 -0.30374 -0.29381 -0.28807 -0.25385 -0.23823 -0.23371 -0.20892 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2.288185 3.425774 1.095419 3.219560 2.276435 3.292316 3.091399 4.422499 2.495777 4.193187 0.000000 2.146111 5.716642 4.030051 4.948398 2.591094 3.412050 2.275893 3.215112 1.095412 3.294722 2.278901 4.608772 2.695926 3.970787 2.829521 4.158067 0.000000 3.368710 3.706581 6.005708 3.704475 6.144452 3.293417 3.860955 2.339864 3.386668 1.090940 2.214299 3.319794 5.338514 4.211042 3.992984 2.735589 4.340541 0.000000 3.371829 5.378025 5.663211 4.260429 4.843464 3.873164 3.249522 3.384897 2.333883 2.213949 1.090952 4.313874 4.514954 4.892928 3.097705 4.338583 2.738485 2.727361 0.000000 5.324389 0.995688 5.188821 2.399504 6.745599 3.264967 4.533510 3.961386 5.453494 4.275797 5.192432 1.970429 5.517284 3.502396 4.498880 3.967062 6.506452 4.154659 5.883240 0.000000 4.664925 5.415684 0.995971 5.018251 2.391400 3.795925 3.290525 5.024419 4.453403 6.027535 5.740080 4.611095 1.967192 3.293261 3.754830 5.577821 4.566200 6.961526 6.453998 6.101766 0.000000 1.0684942 0.7756922 0.5614227 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= 145 145 146 146 146 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4236 LenP2D= 15137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.06D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -684.621160466380 -684.522541297530 0.098619168850 -684.795754967032 -0.273213669503 -684.824485977178 -0.028731010146 -684.898739677787 -0.074253700609 -684.901188413857 -0.002448736070 -684.901381798328 -0.000193384471 -684.901432350212 -0.000050551884 -684.901438047133 -0.000005696921 -684.901599639587 -0.000161592454 -684.901599323678 0.000000315909 -684.901599905160 -0.000000581482 -684.901599976012 -0.000000070853 -684.901599999922 -0.000000023910 -684.901600002244 -0.000000002322 -684.901600002282 -0.000000000039 -684.901600002284 -0.000000000001 -684.901600002289 -0.000000000005 -684.901600002 18 6.829763620709e+02 -3.297145427528e+03 1.083914073250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.37170092e-01 6.36108946e-01 1.56914663e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.026182317 -0.013813564 -0.038648411 -0.017014494 -0.001731566 -0.025950136 -0.010242468 0.029110703 0.001424574 -0.007884225 0.018150168 0.040079200 0.039937065 -0.016401836 -0.010771618 -0.002507410 0.013796450 0.010740768 0.005862757 0.000534636 0.008561903 -0.009348484 -0.014665412 -0.019381226 0.010644416 -0.015992550 0.007223971 -0.025134012 0.003538524 0.006452362 -0.002327444 -0.002549667 0.022384806 0.021301119 -0.010442135 -0.010595787 -0.020429807 -0.009930712 0.008527293 -0.000751318 -0.001145594 -0.004722938 -0.008561571 0.007135755 0.001468452 0.000581642 0.003326502 -0.004281423 0.005741444 0.004597201 -0.002077478 -0.009953288 -0.001117717 -0.000772978 0.001756638 -0.003761183 0.008975349 -0.008543675 0.006801206 0.004865460 0.010690796 0.004560790 -0.003502144 0.040079200 0.014352633 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -684.920469866949 -684.920647526181 -0.000177659233 -684.920646983377 0.000000542804 -684.920647940205 -0.000000956828 -684.920901207297 -0.000253267092 -684.920901051386 0.000000155912 -684.920901496505 -0.000000445119 -684.920901635823 -0.000000139318 -684.920901678151 -0.000000042328 -684.920901678938 -0.000000000786 -684.920901679128 -0.000000000190 -684.920901679143 -0.000000000015 -684.920901679150 -0.000000000007 -684.920901679 13 6.819314037818e+02 -3.258820298565e+03 1.065369807332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 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 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 -18.824321 -18.823089 -18.781685 -18.778931 -18.777628 -10.051478 -10.050123 -9.977251 -9.971618 -9.944315 -9.944242 -9.923635 -9.922962 -1.030621 -1.028691 -0.969221 -0.950559 -0.948043 -0.766710 -0.724364 -0.705560 -0.632202 -0.590805 -0.547245 -0.535105 -0.511496 -0.496236 -0.480085 -0.446065 -0.433862 -0.429273 -0.415746 -0.404488 -0.382028 -0.378546 -0.370172 -0.360119 -0.357586 -0.339457 -0.336643 -0.315789 -0.312299 -0.290257 -0.286442 -0.254681 -0.244443 -0.237710 -0.221783 -0.069321 -0.061737 -0.053569 0.025112 0.028374 0.042277 0.078520 0.095957 0.104963 0.114128 0.119103 0.125521 0.131451 0.133463 0.140018 0.155892 0.179047 0.196259 0.202642 0.216299 0.227021 0.241536 0.247161 0.253904 0.285470 0.287756 0.295791 0.312489 0.318975 0.325064 0.334922 0.351227 0.361137 0.368228 0.383226 0.394893 0.409325 0.419445 0.441670 0.444953 0.453204 0.473378 0.488049 0.494116 0.504742 0.528202 0.556621 0.565713 0.597331 0.607535 0.620959 0.646882 0.662202 0.669515 0.685572 0.734942 0.760595 0.778435 0.786570 0.808675 0.824345 0.836747 0.851568 0.875872 0.899046 0.929488 0.946305 1.000990 1.011092 1.020282 1.049452 1.062384 1.097046 1.110175 1.142427 1.218183 1.244135 1.311802 1.344698 1.494988 1.569078 1.594138 1.684424 1.699464 1.737279 22.299393 22.414300 22.456420 22.543951 22.569065 22.623199 22.653027 22.683761 41.436952 41.454017 41.512802 41.521580 41.532741 29.116001 29.116087 29.117001 29.117531 29.117006 15.957236 15.957117 15.958825 15.958465 15.956421 15.955079 15.954426 15.956125 2.503381 2.514691 2.218202 2.855709 2.855114 1.779093 1.637573 1.579990 1.782383 1.898511 1.640176 1.702412 1.503108 1.165663 1.345995 1.319530 2.096387 2.340689 1.895720 1.734685 1.769284 1.619674 1.573008 1.631512 2.008742 2.025120 1.753262 1.500872 2.037502 2.400468 2.397795 2.234489 2.424314 1.678694 2.304632 2.288567 2.293563 1.523130 1.587625 1.574531 1.923380 1.876702 1.535470 1.633035 1.441578 2.034154 1.645919 1.979074 1.823986 1.354183 2.144519 1.530742 1.689743 1.851055 1.742439 1.858829 1.274570 1.730858 1.596390 1.796471 1.731194 1.739510 1.863103 1.989261 1.993800 1.606825 1.671303 1.766923 1.523846 2.134779 1.789082 1.850743 2.283938 1.830072 2.272756 2.389056 1.703457 3.057695 2.131306 2.522576 2.113113 2.118368 2.204416 2.462362 2.531876 2.309174 3.066369 2.552607 2.542138 2.390948 2.576580 2.707524 2.858178 2.690877 2.705863 2.641017 2.949252 2.890939 2.940998 2.782901 2.852444 2.873456 2.963386 2.930355 2.881459 3.049144 2.988657 2.978604 2.951914 2.718863 2.774497 2.827843 2.979733 2.884104 3.270662 4.671279 4.928090 5.129798 5.264482 5.200904 57.410861 57.401709 57.399749 57.393419 57.415991 57.395604 57.382072 57.386997 105.854646 105.852467 105.844180 105.844314 105.841282 6.819314037818D+02 PT1801.800S 2017-05-12T02:59:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O C C C C C C C C H H H H H H H H -0.217636 -0.399384 -0.393674 -0.207161 -0.197549 -0.262233 -0.254571 -0.167456 -0.228403 -0.241982 -0.225700 0.162189 0.144676 0.309627 0.325036 0.277020 0.291880 0.258663 0.259713 0.384280 0.382664 0.00000 -10.05148 -10.05012 -9.97725 -9.97162 -9.94431 -9.94424 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0.33960 -0.12257 -0.11367 -0.26715 0.11511 -0.33583 -0.33133 0.09032 0.21416 0.14448 0.11680 0.01822 0.09775 0.20014 -0.22972 -0.12084 -0.06788 0.07580 0.10951 0.18639 -0.06357 -0.13688 -0.07757 -0.63280 0.60529 -0.65127 -0.18785 -0.00298 1.31721 0.86660 -0.65108 -0.06605 0.54018 0.07964 -0.20408 -0.61073 -0.27233 0.47577 0.12721 -0.30679 -0.00613 0.04253 -0.19961 -0.28932 0.53025 -0.01855 -0.18419 -0.23568 0.06686 -0.26744 -0.24945 -0.04399 -0.01283 0.02263 -0.03216 -0.03820 0.00046 -0.07443 -0.02999 -0.00049 -0.00858 -0.00444 0.00332 0.00037 -0.00390 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13254 0.85917 0.95852 0.93497 1.03215 1.29887 1.03512 0.25788 0.44476 0.27828 1.13237 0.85936 0.95483 0.89020 1.05619 1.20336 1.18353 0.27780 0.44232 0.41383 1.13237 0.85937 0.95510 0.88642 1.14925 1.07934 1.21541 0.36883 0.31170 0.45768 1.13255 0.85914 0.97829 0.85262 1.23821 1.07391 1.06078 0.42952 0.37506 0.22804 1.13255 0.85914 0.97805 0.85405 1.10264 1.20627 1.06480 0.24070 0.41141 0.37974 1.17431 0.81399 0.72903 0.60493 0.85209 0.87323 0.90979 0.06512 0.07351 0.14601 1.17430 0.81400 0.72760 0.60534 0.84790 0.86291 0.92755 0.04597 0.05255 0.18178 1.17453 0.81395 0.74873 0.60542 0.76135 0.81534 0.94627 0.06413 0.03619 0.19600 1.17451 0.81395 0.74761 0.62037 0.96133 0.86383 0.70534 0.20641 0.10148 0.03240 1.17445 0.81411 0.75889 0.50299 0.94620 0.77216 0.86584 0.14394 0.19144 0.05540 1.17446 0.81409 0.75991 0.49793 0.88334 0.78053 0.91724 0.01134 0.19665 0.17258 1.17469 0.81391 0.81176 0.23942 0.82758 0.76364 0.82916 0.12849 0.16846 0.07580 1.17470 0.81386 0.81276 0.23160 0.91787 0.77688 0.72245 0.11002 0.11157 0.15860 0.50646 0.16726 0.50188 0.18359 0.51683 0.21108 0.51357 0.19269 0.51004 0.23558 0.51016 0.23222 0.47236 0.14591 0.47106 0.14255 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O C C C C C C C C H H H H H H H H -0.232266 -0.413794 -0.415474 -0.228123 -0.229336 -0.242004 -0.239910 -0.161910 -0.227238 -0.225423 -0.208073 0.167092 0.169694 0.326282 0.314531 0.272087 0.293738 0.254381 0.257619 0.381733 0.386393 0.00000 -9.15664997e-01 4.62567702e-01 -8.52747191e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3274 1.1757 -0.2167 2.6165 -70.5121 -72.1523 -77.0571 5.2357 0.8368 -8.1458 2.7284 1.0882 -3.8166 5.2357 0.8368 -8.1458 -54.0758 24.4430 -7.5130 6.7791 31.3937 -19.6355 9.0885 -9.1217 2.2773 -3.9054 -1238.5328 -932.7986 -333.2379 -10.0945 -62.4031 3.9519 -26.7593 -4.9554 0.5758 -246.9824 -295.0066 -216.3529 -25.5721 -3.7493 28.1597 0 -684.9209017 5.507E-9 7.546E-5 2.0285318,0.8090308,-2.8375626,3.8925968,0.6221608,-6.0561867 C01 [X(C8H8O5)] -0.915665 0.4625677 -0.0852747 @ -0.000158893 0.000016230 -0.000122751 -0.000033852 0.000006582 -0.000041840 -0.000036137 0.000113001 -0.000051855 0.000001984 -0.000009674 -0.000078910 -0.000155504 0.000064427 -0.000041848 0.000002555 0.000021067 0.000038402 -0.000159051 -0.000068431 -0.000051213 0.000161415 -0.000053651 -0.000055303 0.000104833 0.000115885 0.000151114 -0.000066475 -0.000013725 -0.000042797 0.000035925 0.000003777 0.000036528 0.000032227 0.000005608 0.000120377 0.000282698 -0.000158451 0.000120119 0.000008817 0.000001446 0.000002463 0.000023674 -0.000002933 0.000004298 -0.000015808 0.000006990 0.000004458 -0.000018256 -0.000032890 0.000004985 0.000005440 -0.000017090 0.000016776 -0.000023517 -0.000008405 0.000001157 -0.000009024 0.000004390 -0.000007686 0.000016949 0.000005846 -0.000006473 176.08259999999996 AuxInfo=1/0/N:10,11,8,9,6,7,12,13,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:1.3,2.3,7.3,8.3,10.1,12.1/rA:21OOOO1O1CCCCC3C3C3C3HHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s8;s9s10;s2s4s6;s3s5s7;s6;s7;s8;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000043154 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H8O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.08259999999996 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,12,13,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:1.3,2.3,7.3,8.3,10.1,12.1/rA:21OOOO1O1CCCCC3C3C3C3HHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s8;s9s10;s2s4s6;s3s5s7;s6;s7;s8;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31615.inp" -scrdir="/scratch/" chk=000043154-Freq.chk nprocshared=4 mem=3GB #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 000043154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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| 0.000281 0.000075 0.019167 0.007690 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.202434e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 826.5981731416 146 344 146 48 48 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 21 21 21 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 0 176.08259999999996 AuxInfo=1/0/N:10,11,8,9,6,7,12,13,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:1.3,2.3,7.3,8.3,10.1,12.1/rA:21OOOO1O1CCCCC3C3C3C3HHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s8;s9s10;s2s4s6;s3s5s7;s6;s7;s8;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.407092 0.000000 3.938802 4.481533 0.000000 4.550992 2.322333 4.090032 0.000000 3.656709 5.992270 2.318541 5.117101 0.000000 2.353447 2.394516 2.818802 2.479413 3.749542 0.000000 2.365910 3.798117 2.429358 2.936826 2.464929 1.559259 0.000000 1.489804 3.078337 4.124909 3.550874 4.492824 1.600173 2.445124 0.000000 1.500369 4.666154 3.723135 4.028077 2.950039 2.439538 1.583639 2.200871 0.000000 2.354790 3.639852 5.103825 3.484582 5.095372 2.534658 2.902382 1.533348 2.312249 0.000000 2.356121 4.565264 4.906017 3.791105 4.340071 2.916621 2.502574 2.310219 1.530127 1.361094 0.000000 3.729691 1.402342 3.629992 1.250241 4.855182 1.511944 2.573581 2.604675 3.598598 2.984831 3.565337 0.000000 3.121497 4.765232 1.400894 4.022493 1.249707 2.604255 1.519333 3.607693 2.553659 4.339619 3.846093 3.663363 0.000000 2.713164 2.571865 2.395802 3.208164 3.809548 1.100906 2.213912 2.200936 3.146896 3.474793 3.896289 2.134613 2.645031 0.000000 3.321042 3.964424 2.936358 2.432241 2.925649 2.202808 1.107381 3.177617 2.239039 3.197097 2.658329 2.579581 2.127376 2.995657 0.000000 2.141713 3.068496 4.714024 4.193932 5.333150 2.288185 3.425774 1.095420 3.219560 2.276434 3.292316 3.091398 4.422500 2.495778 4.193187 0.000000 2.146111 5.716643 4.030051 4.948398 2.591093 3.412049 2.275893 3.215112 1.095412 3.294723 2.278901 4.608772 2.695926 3.970787 2.829521 4.158067 0.000000 3.368709 3.706581 6.005708 3.704475 6.144451 3.293417 3.860955 2.339865 3.386668 1.090940 2.214299 3.319794 5.338514 4.211043 3.992984 2.735589 4.340541 0.000000 3.371829 5.378025 5.663211 4.260428 4.843464 3.873164 3.249522 3.384897 2.333884 2.213949 1.090952 4.313874 4.514955 4.892928 3.097705 4.338583 2.738485 2.727360 0.000000 5.324390 0.995689 5.188821 2.399505 6.745599 3.264968 4.533511 3.961387 5.453494 4.275797 5.192433 1.970430 5.517284 3.502397 4.498881 3.967063 6.506453 4.154660 5.883241 0.000000 4.664925 5.415684 0.995971 5.018251 2.391400 3.795925 3.290526 5.024418 4.453403 6.027534 5.740079 4.611094 1.967192 3.293261 3.754830 5.577821 4.566200 6.961526 6.453998 6.101766 0.000000 C8H8O5 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 0 176.08259999999996 AuxInfo=1/0/N:10,11,8,9,6,7,12,13,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:1.3,2.3,7.3,8.3,10.1,12.1/rA:21OOOO1O1CCCCC3C3C3C3HHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s8;s9s10;s2s4s6;s3s5s7;s6;s7;s8;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 1.0684942 0.7756922 0.5614227 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= 4465 NPrTT= 23302 LenC2= 4236 LenP2D= 15137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.06D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -684.646421967307 -684.504144595791 0.142277371516 -684.800650964341 -0.296506368550 -684.803773549377 -0.003122585036 -684.914525766435 -0.110752217058 -684.920231774104 -0.005706007669 -684.920621746683 -0.000389972579 -684.920695463001 -0.000073716318 -684.920706540550 -0.000011077549 -684.920708119956 -0.000001579406 -684.920891834387 -0.000183714430 -684.920891931695 -0.000000097309 -684.920892058430 -0.000000126735 -684.920892225237 -0.000000166806 -684.920892244775 -0.000000019538 -684.920892246131 -0.000000001357 -684.920892246279 -0.000000000148 -684.920892246283 -0.000000000004 -684.920892246292 -0.000000000008 -684.920892246 19 6.819313882609e+02 -3.258820139237e+03 1.065369685588e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 402653184 MDV= 344986107 LenX= 344986107 LenY= 344964350 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177111. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.13D-15 1.52D-09 XBig12= 1.40D+02 4.49D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.13D-15 1.52D-09 XBig12= 6.78D+01 2.20D+00. 63 vectors produced by pass 2 Test12= 7.13D-15 1.52D-09 XBig12= 2.59D-01 8.51D-02. 63 vectors produced by pass 3 Test12= 7.13D-15 1.52D-09 XBig12= 2.91D-04 1.67D-03. 54 vectors produced by pass 4 Test12= 7.13D-15 1.52D-09 XBig12= 5.52D-08 1.86D-05. 7 vectors produced by pass 5 Test12= 7.13D-15 1.52D-09 XBig12= 3.82D-12 3.53D-07. 2 vectors produced by pass 6 Test12= 7.13D-15 1.52D-09 XBig12= 1.38D-15 4.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 315 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.583 -3.476 88.789 -5.449 6.840 79.394 189.205 -24.031 143.287 -25.890 13.477 170.554 (Enter /mnt/data/applications/G09/g09/l716.exe) PT793S 2017-05-12T03:02:43.000+02:00 -18.82432 -18.82309 -18.78168 -18.77892 -18.77763 -10.05148 -10.05013 -9.97725 -9.97162 -9.94432 -9.94425 -9.92364 -9.92296 -1.03062 -1.02869 -0.96922 -0.95056 -0.94805 -0.76671 -0.72436 -0.70556 -0.63220 -0.59081 -0.54725 -0.53511 -0.51150 -0.49623 -0.48009 -0.44607 -0.43386 -0.42927 -0.41575 -0.40449 -0.38203 -0.37855 -0.37017 -0.36012 -0.35759 -0.33946 -0.33665 -0.31579 -0.31230 -0.29026 -0.28644 -0.25468 -0.24445 -0.23771 -0.22178 -0.06932 -0.06174 -0.05357 0.02511 0.02837 0.04227 0.07852 0.09596 0.10496 0.11413 0.11910 0.12552 0.13145 0.13346 0.14002 0.15589 0.17903 0.19625 0.20264 0.21630 0.22702 0.24151 0.24717 0.25389 0.28546 0.28775 0.29579 0.31249 0.31897 0.32506 0.33492 0.35123 0.36114 0.36823 0.38323 0.39489 0.40934 0.41943 0.44166 0.44493 0.45320 0.47338 0.48805 0.49411 0.50474 0.52820 0.55662 0.56571 0.59732 0.60753 0.62095 0.64688 0.66220 0.66951 0.68557 0.73494 0.76060 0.77843 0.78657 0.80867 0.82435 0.83674 0.85157 0.87587 0.89904 0.92948 0.94630 1.00100 1.01110 1.02028 1.04945 1.06239 1.09705 1.11018 1.14243 1.21818 1.24414 1.31180 1.34470 1.49498 1.56908 1.59414 1.68442 1.69946 1.73728 22.29939 22.41430 22.45642 22.54395 22.56906 22.62319 22.65302 22.68376 41.43695 41.45402 41.51280 41.52158 41.53274 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 O O O O O C C C C C C C C H H H H H H H H -0.232264 -0.413760 -0.415478 -0.228108 -0.229328 -0.242043 -0.239975 -0.161893 -0.227177 -0.225499 -0.208055 0.167066 0.169712 0.326303 0.314537 0.272120 0.293722 0.254395 0.257597 0.381733 0.386396 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O C C C C C C C C -0.232264 -0.032027 -0.029082 -0.228108 -0.229328 0.084260 0.074562 0.110227 0.066545 0.028897 0.049542 0.167066 0.169712 0.00000 9.21263719e-01 -4.58057164e-01 -3.14026886e-02 1.06582861e+02 -3.47603517e+00 8.87890835e+01 -5.44895189e+00 6.84047000e+00 7.93944010e+01 -6.3267 0.0006 0.0007 0.0009 3.2219 15.1098 30.9133 42.3569 73.9999 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 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