Gaussian 09 GINC-KIMIK2123 CBGUSER 000071029 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 202.1511999999999 0 1 AuxInfo=1/0/N:16,14,15,11,12,10,13,9,6,8,7,2,4,5,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:25NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2;s1s3s6;s4s5s6;s1;s2s4;s9;s9;s3s5;s11;s12;s14s15;s1;s2;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4854.inp" -scrdir="/scratch/" chk=000071029.chk nprocshared=8 mem=31GB #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 000071029 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 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 R26 R27 1 1 1 2 2 2 3 3 4 4 5 5 6 6 9 9 10 11 11 12 12 13 14 14 15 15 16 7 9 17 6 10 18 7 13 8 10 8 13 7 8 11 12 19 14 20 15 21 22 16 23 16 24 25 1.4047 1.4123 1.0162 1.3659 1.37 1.0113 1.352 1.3544 1.3716 1.3159 1.3548 1.3505 1.381 1.3884 1.394 1.3938 1.0807 1.395 1.0869 1.3948 1.0852 1.0848 1.3948 1.086 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 7 9 6 6 10 7 8 8 2 2 7 1 1 3 4 4 5 1 1 11 2 2 4 9 9 14 9 9 15 3 3 5 11 11 16 12 12 16 14 14 15 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 17 17 10 18 18 13 10 13 7 8 8 3 6 6 5 6 6 11 12 12 4 19 19 14 20 20 15 21 21 5 22 22 16 23 23 16 24 24 15 25 25 132.7962 113.6659 113.0964 107.3909 126.5246 126.0845 117.4389 104.6511 112.392 134.5142 104.6761 120.8098 120.8447 121.3365 117.8188 126.1746 111.1192 122.7062 119.916 119.9507 120.1333 112.1628 121.8598 125.9773 119.9323 120.7847 119.283 119.9381 122.1824 117.8499 128.8344 115.5026 115.663 119.9946 120.0045 120.001 119.9986 120.0371 119.9627 120.0032 119.9962 120.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 17 17 7 7 17 17 10 10 18 18 6 6 18 18 13 13 7 7 10 10 8 8 13 13 8 8 2 2 8 8 2 2 7 7 1 1 12 12 1 1 11 11 9 9 20 20 9 9 21 21 11 11 23 23 12 12 24 24 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 7 7 7 7 9 9 9 9 6 6 6 6 10 10 10 10 7 7 13 13 8 8 10 10 8 8 13 13 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 6 3 6 11 12 11 12 7 8 7 8 4 19 4 19 1 6 5 22 5 6 2 19 4 6 3 22 1 3 1 3 4 5 4 5 14 20 14 20 15 21 15 21 16 23 16 23 16 24 16 24 15 25 15 25 14 25 14 25 0.0568 -179.9515 -171.6213 8.3704 -150.0564 29.9016 21.6576 -158.3844 179.997 0.0051 0.0039 -179.9881 0.003 179.9972 179.9962 -0.0095 179.9902 -0.0018 0.0001 -179.9988 179.9809 0.0131 -0.0098 179.9963 -179.99 -0.0258 0.0134 -179.9877 0.0065 179.9984 179.9974 -0.0107 -0.0114 -179.9805 179.9953 0.0262 179.9629 0.0265 0.0049 -179.9315 -179.9557 2.0671 0.0022 -177.975 -0.0056 179.9895 179.9317 -0.0731 -0.0086 -179.5495 178.0551 -1.4858 -0.0008 179.9023 -179.996 -0.0929 0.0079 -179.8951 179.5492 -0.3539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 139 150 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= 5931 LenP2D= 20221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.70D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00499 0.01567 0.01636 0.01923 0.02005 0.02050 0.02088 0.02155 0.02156 0.02158 0.02159 0.02168 0.02178 0.02218 0.02224 0.02241 0.02307 0.02311 0.02327 0.02391 0.02478 0.02695 0.14538 0.15980 0.15998 0.16000 0.16000 0.16004 0.16010 0.16030 0.16058 0.21432 0.22006 0.22756 0.23508 0.23588 0.23850 0.24435 0.24963 0.25019 0.27808 0.35051 0.35188 0.35263 0.35283 0.35335 0.35472 0.35917 0.38083 0.40900 0.41580 0.42383 0.43303 0.44891 0.45043 0.45764 0.46063 0.46471 0.46632 0.46797 0.47691 0.50246 0.50568 0.50932 0.53388 0.53865 0.55120 0.56612 0.62027 RFO step: Lambda=-4.13203739D-07. 1 2 3 0.00164025 0.00000117 0.00000000 0.00000437 0.00000430 0.00000430 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 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 2.62958 2.69224 1.93004 2.65157 2.65122 1.92523 2.58026 2.59961 2.66642 2.53053 2.59174 2.56191 2.70050 2.70787 2.69009 2.68453 2.05647 2.66136 2.07670 2.66799 2.06086 2.06715 2.67359 2.07024 2.67066 2.07080 2.06912 2.28559 2.01510 1.98249 1.86018 2.23807 2.18490 2.07453 1.82733 1.97524 2.37358 1.83484 2.07475 2.11614 2.11518 2.05186 2.20581 1.92596 2.15141 2.03266 2.16460 2.08592 1.97646 2.12756 2.17916 2.10261 2.09354 2.08704 2.08116 2.07615 2.12588 2.23857 2.01024 2.03437 2.09871 2.08590 2.09858 2.11931 2.07253 2.09134 2.07866 2.10035 2.10417 -0.00436 3.13807 3.13845 -0.00230 3.13696 -0.00590 -0.00584 3.13448 -3.13938 -0.00139 0.01048 -3.13472 0.00116 -3.14145 3.13481 -0.00780 -3.14111 -0.00033 -0.00046 -3.14147 3.14093 -0.00055 -0.00038 -3.14091 -3.14071 0.00075 0.00026 3.14126 -0.00355 3.13886 -3.14117 0.00124 0.00123 -3.14025 3.13997 -0.00151 3.14019 -0.00182 -0.00019 3.14099 -3.13983 0.00288 0.00045 -3.14002 -0.00029 3.14122 -3.14147 0.00004 -0.00023 3.14088 3.14020 -0.00187 0.00050 -3.14146 -3.14100 0.00021 -0.00024 -3.14146 -3.14135 0.00062 -0.00001 0.00006 -0.00001 0.00012 0.00003 0.00001 0.00004 -0.00005 -0.00014 0.00008 0.00002 0.00009 -0.00004 0.00020 -0.00006 0.00003 0.00001 0.00007 0.00000 -0.00003 0.00000 0.00001 -0.00004 0.00002 0.00008 0.00001 0.00001 -0.00012 0.00006 0.00006 0.00002 -0.00002 0.00000 -0.00001 0.00004 -0.00004 0.00005 -0.00008 0.00003 -0.00006 0.00006 0.00000 0.00001 0.00004 -0.00005 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00007 -0.00002 -0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00006 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00007 0.00002 0.00002 0.00003 -0.00005 -0.00020 0.00007 0.00007 0.00012 -0.00009 0.00020 -0.00012 -0.00001 -0.00001 0.00012 0.00000 0.00001 0.00000 0.00002 -0.00004 0.00002 0.00013 -0.00001 0.00002 -0.00026 0.00002 0.00017 -0.00003 -0.00008 0.00012 -0.00004 0.00001 -0.00001 -0.00001 -0.00005 0.00006 -0.00013 0.00011 0.00003 0.00007 0.00004 -0.00011 0.00014 -0.00022 0.00006 0.00003 0.00002 -0.00005 -0.00005 0.00004 0.00001 0.00003 0.00023 -0.00028 0.00006 0.00003 -0.00010 0.00002 -0.00002 -0.00001 -0.00008 0.00005 0.00002 0.00001 -0.00005 0.00004 -0.00014 -0.00015 0.00039 0.00037 0.00206 0.00264 0.00155 0.00213 -0.00005 0.00009 -0.00066 -0.00052 -0.00021 0.00005 0.00037 0.00063 -0.00014 -0.00013 0.00006 0.00030 0.00001 -0.00017 0.00024 -0.00004 -0.00026 -0.00006 0.00004 -0.00021 0.00028 0.00027 0.00013 0.00011 0.00005 -0.00012 0.00016 -0.00001 0.00069 0.00036 0.00014 -0.00020 -0.00068 -0.00156 -0.00009 -0.00097 -0.00014 -0.00020 0.00019 0.00013 0.00004 -0.00014 0.00093 0.00076 0.00009 0.00034 0.00015 0.00040 -0.00004 -0.00029 0.00014 -0.00011 0.00000 0.00018 -0.00002 0.00019 0.00000 0.00000 0.00008 -0.00011 -0.00029 0.00007 0.00003 0.00009 -0.00010 0.00033 -0.00009 0.00007 0.00001 0.00011 -0.00001 -0.00007 -0.00001 0.00000 -0.00010 0.00003 0.00010 0.00002 0.00001 -0.00022 0.00016 0.00006 0.00015 -0.00010 -0.00003 -0.00007 0.00009 -0.00013 0.00013 -0.00027 0.00015 -0.00010 0.00018 -0.00007 0.00000 0.00013 -0.00013 -0.00004 0.00007 -0.00003 -0.00010 0.00018 -0.00009 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00025 -0.00001 -0.00024 0.00001 -0.00008 0.00007 0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00094 0.00087 -0.00049 -0.00056 -0.00139 -0.00135 0.00002 0.00007 -0.00067 0.00048 -0.00315 -0.00200 0.00024 -0.00011 0.00262 0.00228 0.00000 0.00007 0.00050 -0.00087 0.00026 0.00116 -0.00086 -0.00050 0.00077 -0.00023 -0.00041 0.00098 0.00070 0.00063 -0.00056 -0.00063 -0.00102 -0.00017 -0.00011 0.00074 -0.00019 0.00035 -0.00024 0.00031 -0.00012 0.00009 -0.00007 0.00014 0.00062 0.00045 0.00008 -0.00009 0.00000 0.00082 -0.00022 0.00060 -0.00069 -0.00051 -0.00052 -0.00034 0.00038 0.00021 -0.00044 -0.00062 0.00003 0.00017 -0.00001 0.00026 0.00002 0.00002 0.00011 -0.00017 -0.00050 0.00014 0.00010 0.00021 -0.00019 0.00053 -0.00021 0.00006 0.00001 0.00022 -0.00001 -0.00006 -0.00001 0.00002 -0.00014 0.00005 0.00023 0.00001 0.00003 -0.00046 0.00020 0.00025 0.00012 -0.00018 0.00008 -0.00010 0.00010 -0.00013 0.00012 -0.00033 0.00021 -0.00024 0.00028 -0.00004 0.00007 0.00017 -0.00024 0.00011 -0.00014 0.00003 -0.00007 0.00021 -0.00014 -0.00003 0.00003 0.00000 0.00004 0.00025 -0.00030 0.00031 0.00002 -0.00034 0.00003 -0.00009 0.00006 -0.00006 0.00004 0.00002 -0.00003 -0.00003 0.00006 0.00081 0.00072 -0.00011 -0.00019 0.00067 0.00130 0.00157 0.00220 -0.00072 0.00057 -0.00380 -0.00251 0.00003 -0.00005 0.00299 0.00291 -0.00015 -0.00006 0.00056 -0.00057 0.00027 0.00098 -0.00062 -0.00054 0.00050 -0.00029 -0.00037 0.00077 0.00098 0.00090 -0.00044 -0.00052 -0.00097 -0.00029 0.00005 0.00073 0.00050 0.00071 -0.00010 0.00011 -0.00081 -0.00147 -0.00016 -0.00082 0.00048 0.00025 0.00027 0.00004 0.00004 0.00068 0.00072 0.00136 -0.00060 -0.00017 -0.00036 0.00006 0.00034 -0.00008 -0.00031 -0.00073 2.62961 2.69241 1.93002 2.65184 2.65125 1.92525 2.58037 2.59945 2.66592 2.53067 2.59184 2.56211 2.70032 2.70840 2.68988 2.68459 2.05648 2.66158 2.07668 2.66793 2.06085 2.06717 2.67345 2.07029 2.67090 2.07081 2.06915 2.28514 2.01530 1.98275 1.86030 2.23789 2.18499 2.07443 1.82743 1.97510 2.37370 1.83452 2.07497 2.11590 2.11547 2.05182 2.20588 1.92613 2.15117 2.03277 2.16446 2.08595 1.97639 2.12777 2.17902 2.10258 2.09357 2.08704 2.08120 2.07640 2.12558 2.23888 2.01027 2.03404 2.09875 2.08580 2.09864 2.11925 2.07258 2.09136 2.07864 2.10032 2.10423 -0.00356 3.13880 3.13835 -0.00249 3.13763 -0.00461 -0.00426 3.13668 -3.14010 -0.00082 0.00668 -3.13723 0.00119 -3.14151 3.13780 -0.00489 -3.14126 -0.00040 0.00010 3.14115 3.14120 0.00043 -0.00100 -3.14145 -3.14021 0.00046 -0.00011 -3.14116 -0.00257 3.13976 3.14158 0.00072 0.00026 -3.14054 3.14002 -0.00078 3.14069 -0.00111 -0.00028 3.14110 -3.14064 0.00141 0.00029 -3.14085 0.00019 3.14147 -3.14120 0.00008 -0.00020 3.14156 3.14092 -0.00051 -0.00009 3.14155 -3.14137 0.00027 0.00010 -3.14154 3.14153 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000040 0.007390 0.001640 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.390770e-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 R26 R27 1 1 1 2 2 2 3 3 4 4 5 5 6 6 9 9 10 11 11 12 12 13 14 14 15 15 16 7 9 17 6 10 18 7 13 8 10 8 13 7 8 11 12 19 14 20 15 21 22 16 23 16 24 25 1.3915 1.4247 1.0213 1.4032 1.403 1.0188 1.3654 1.3757 1.411 1.3391 1.3715 1.3557 1.429 1.4329 1.4235 1.4206 1.0882 1.4083 1.0989 1.4118 1.0906 1.0939 1.4148 1.0955 1.4133 1.0958 1.0949 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A40 A41 A42 7 7 9 6 6 10 7 8 8 2 2 7 1 1 3 4 4 5 1 1 11 2 2 4 9 9 14 9 9 15 3 3 5 11 11 16 12 12 16 14 14 15 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 17 17 10 18 18 13 10 13 7 8 8 3 6 6 5 6 6 11 12 12 4 19 19 14 20 20 15 21 21 5 22 22 16 23 23 16 24 24 15 25 25 130.9548 115.4568 113.5884 106.5807 128.2317 125.1858 118.8621 104.6984 113.1726 135.9963 105.1287 118.8747 121.2457 121.1911 117.5632 126.3837 110.3494 123.2669 116.4629 124.0225 119.5146 113.2426 121.9004 124.857 120.4704 119.9509 119.5786 119.2416 118.9545 121.8038 128.2605 115.1784 116.5611 120.2474 119.513 120.2396 121.4274 118.7475 119.8251 119.0985 120.3414 120.5601 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 9 9 17 17 7 7 17 17 10 10 18 18 6 6 18 18 13 13 7 7 10 10 8 8 13 13 8 8 2 2 8 8 2 2 7 7 1 1 12 12 1 1 11 11 9 9 20 20 9 9 21 21 11 11 23 23 12 12 24 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 7 7 7 7 9 9 9 9 6 6 6 6 10 10 10 10 7 7 13 13 8 8 10 10 8 8 13 13 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 6 3 6 11 12 11 12 7 8 7 8 4 19 4 19 1 6 5 22 5 6 2 19 4 6 3 22 1 3 1 3 4 5 4 5 14 20 14 20 15 21 15 21 16 23 16 23 16 24 16 24 15 25 15 25 14 25 14 -0.2501 179.7983 179.8201 -0.1315 179.7348 -0.3383 -0.3344 179.5925 -179.8733 -0.0796 0.6002 -179.6061 0.0665 -179.992 179.6114 -0.4471 -179.9725 -0.0191 -0.0266 180.007 179.962 -0.0315 -0.0215 -179.961 -179.9497 0.0431 0.0147 -180.0193 -0.2032 179.8434 180.0242 0.0708 0.0707 -179.9231 179.907 -0.0867 179.9197 -0.1043 -0.0107 179.9653 -179.8993 0.1653 0.0255 -179.9099 -0.0168 179.9784 -179.993 0.0023 -0.0134 179.9592 179.9202 -0.1072 0.0289 180.0074 -179.9663 0.0121 -0.0139 -179.9923 180.0138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1511999999999 AuxInfo=1/0/N:16,14,15,11,12,10,13,9,6,8,7,2,4,5,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:25NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2;s1s3s6;s4s5s6;s1;s2s4;s9;s9;s3s5;s11;s12;s14s15;s1;s2;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.077443 0.000000 2.397588 3.677758 0.000000 4.701022 2.229038 4.081831 0.000000 4.232829 3.484449 2.439762 2.431085 0.000000 2.428616 1.365857 2.340482 2.276217 2.407447 0.000000 1.404685 2.533327 1.351991 3.575885 2.828168 1.381039 0.000000 3.700061 2.180402 2.723112 1.371571 1.354773 1.388411 2.408142 0.000000 1.412288 4.481981 3.059900 6.071553 5.298668 3.796236 2.581334 4.984122 0.000000 4.371982 1.369992 4.464773 1.315896 3.445520 2.204770 3.575063 2.127392 5.784260 0.000000 2.429315 5.237299 4.352106 7.053949 6.517408 4.807532 3.749077 6.082135 1.394012 6.588494 0.000000 2.429530 5.390311 3.032554 6.660519 5.434406 4.466147 3.121121 5.433690 1.393769 6.594361 2.415908 0.000000 3.615087 3.950407 1.354422 3.567365 1.350527 2.620681 2.312996 2.247958 4.409617 4.329135 5.687237 4.321581 0.000000 3.705208 6.616173 5.326140 8.378447 7.639886 6.113769 4.954298 7.339181 2.414533 7.964484 1.395003 2.789777 6.670760 0.000000 3.705187 6.737786 4.315231 8.049816 6.739502 5.848936 4.497671 6.811266 2.414245 7.969168 2.789692 1.394831 5.552270 2.415997 0.000000 4.200139 7.263365 5.311041 8.815743 7.735550 6.551774 5.256504 7.652624 2.787851 8.572102 2.415947 2.415995 6.613590 1.394769 1.394939 0.000000 1.016235 2.711332 3.260435 4.681117 4.729229 2.547629 2.037614 3.929234 2.037966 4.077699 2.552481 3.273398 4.348064 3.931187 4.433185 4.692789 0.000000 3.012521 1.011320 4.236513 3.194815 4.432528 2.128982 2.941027 3.166654 4.323897 2.128780 4.854132 5.399640 4.742856 6.238800 6.671913 7.028305 2.341798 0.000000 5.222887 2.146554 5.530100 2.137816 4.465571 3.232690 4.574764 3.182125 6.623695 1.080674 7.307888 7.519131 5.403610 8.697921 8.875989 9.398980 4.775627 2.538057 0.000000 2.670478 4.977533 4.835551 6.949630 6.760867 4.809390 3.995364 6.140364 2.162294 6.321356 1.086884 3.405641 6.106207 2.147225 3.876515 3.396029 2.382081 4.441681 6.921783 0.000000 2.694458 5.286772 2.485939 6.247875 4.787689 4.210881 2.907227 4.968825 2.175160 6.359235 3.412843 1.085168 3.625087 3.874051 2.130104 3.384205 3.648655 5.472868 7.339768 4.323002 0.000000 4.462677 5.033056 2.067935 4.471776 2.066295 3.705184 3.274656 3.230080 5.032844 5.348253 6.317553 4.683125 1.084771 7.149523 5.756122 6.908369 5.284785 5.825166 6.411511 6.848744 3.881292 0.000000 4.580877 7.328895 6.327767 9.190514 8.590858 6.955113 5.875156 8.218755 3.398910 8.683758 2.154240 3.875817 7.665602 1.086040 3.400185 2.153992 4.637707 6.850823 9.343711 2.469729 4.960014 8.166190 0.000000 4.581336 7.523761 4.767504 8.653572 7.128000 6.538542 5.182176 7.367807 3.398904 8.692010 3.875815 2.154516 5.871803 3.399984 1.086141 2.153822 5.382929 7.541695 9.637261 4.962631 2.445653 5.894289 4.296777 0.000000 5.286185 8.348024 6.305469 9.891491 8.742101 7.631663 6.325175 8.712586 3.873897 9.658144 3.400145 3.400180 7.577347 2.153948 2.154146 1.086047 5.761041 8.097052 10.481882 4.290920 4.275292 7.788712 2.480767 2.480435 0.000000 1.5279904 0.2851122 0.2442930 -10.00711 -9.98438 -9.96463 -9.96280 -9.95951 -9.95701 -9.91448 -9.91182 -9.90661 -9.90401 -9.90209 -0.99279 -0.92680 -0.89239 -0.84839 -0.81215 -0.78718 -0.73709 -0.69078 -0.68711 -0.63135 -0.61068 -0.60013 -0.57592 -0.55806 -0.54048 -0.50796 -0.49110 -0.47782 -0.45732 -0.44587 -0.43663 -0.42853 -0.41010 -0.39800 -0.38746 -0.37878 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22.45406 22.50281 22.53541 22.55601 22.59203 22.64133 22.67665 22.71532 22.78882 31.44504 31.48517 31.50335 31.54126 31.56414 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.08509 -14.05523 -14.00385 -14.00344 -13.99638 -10.00711 -9.98438 -9.96463 -9.96280 -9.95951 -9.95701 -9.91448 -9.91182 -9.90661 -9.90401 -9.90209 -0.99279 -0.92680 -0.89239 -0.84839 -0.81215 -0.78718 -0.73709 -0.69078 -0.68711 -0.63135 -0.61068 -0.60013 -0.57592 -0.55806 -0.54048 -0.50796 -0.49110 -0.47782 -0.45732 -0.44587 -0.43663 -0.42853 -0.41010 -0.39800 -0.38746 -0.37878 -0.37823 -0.35295 -0.32829 -0.32386 -0.31328 -0.28543 -0.25367 -0.25193 -0.24489 -0.23697 -0.22969 -0.20426 -0.19543 -0.07745 -0.04357 -0.04156 -0.02992 -0.00509 0.00066 0.06360 0.08327 0.09770 0.10243 0.10966 0.12580 0.12969 0.13634 0.13988 0.15206 0.15422 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4.265119 7.411005 5.397654 8.975402 7.841790 6.658049 5.322270 7.773306 2.842882 8.738375 2.447947 2.464006 6.716927 1.414802 1.413253 0.000000 1.021332 2.808747 3.288082 4.801297 4.799456 2.588088 2.049676 4.009714 2.058477 4.204630 2.490824 3.372529 4.409500 3.897168 4.501694 4.726084 0.000000 3.159013 1.018788 4.363463 3.255589 4.537159 2.185418 3.067587 3.250294 4.495156 2.157193 4.936080 5.668787 4.873335 6.341227 6.919889 7.221684 2.495654 0.000000 5.349449 2.183161 5.621790 2.154805 4.533900 3.286939 4.685317 3.236645 6.768614 1.088238 7.419983 7.733209 5.490036 8.827738 9.089480 9.589058 4.931525 2.566726 0.000000 2.627009 4.965157 4.940134 7.041108 6.882664 4.818200 4.010879 6.223303 2.190017 6.367135 1.098940 3.453834 6.249630 2.172320 3.910499 3.440550 2.243018 4.417654 6.975305 0.000000 2.755010 5.464907 2.227964 6.313898 4.641269 4.260761 2.855651 4.944132 2.169660 6.509963 3.439641 1.090560 3.383803 3.928059 2.192140 3.459180 3.750343 5.752984 7.538609 4.347342 0.000000 4.491035 5.145833 2.090316 4.548243 2.088242 3.784648 3.320873 3.271132 5.015708 5.440544 6.437756 4.560906 1.093887 7.296690 5.719548 6.998898 5.342593 5.964683 6.507488 7.015682 3.544142 0.000000 4.589796 7.372801 6.468046 9.321253 8.746751 7.013426 5.928350 8.338644 3.447018 8.773437 2.168790 3.933116 7.843698 1.095523 3.435246 2.182429 4.572262 6.894076 9.438763 2.490464 5.023502 8.369258 0.000000 4.669161 7.730444 4.741532 8.800141 7.132799 6.654846 5.225847 7.447018 3.431203 8.891933 3.907374 2.163857 5.835679 3.432998 1.095819 2.176828 5.476944 7.828036 9.876948 5.006309 2.513840 5.789172 4.344891 0.000000 5.359865 8.502531 6.411224 10.063200 8.866077 7.749641 6.404158 8.847241 3.937809 9.832921 3.440992 3.454723 7.700550 2.183027 2.183964 1.094931 5.798775 8.293370 10.678858 4.344732 4.365483 7.902080 2.519632 2.514984 0.000000 1.4864444 0.2790472 0.2349436 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. 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= 5902 LenP2D= 20052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.47D-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 -697.183233253244 -697.162942359314 0.020290893930 -697.312949705554 -0.150007346240 -697.359116046957 -0.046166341403 -697.395653138244 -0.036537091287 -697.398578978643 -0.002925840399 -697.399064206457 -0.000485227813 -697.399113322849 -0.000049116392 -697.399116885433 -0.000003562584 -697.399138096206 -0.000021210773 -697.399138264180 -0.000000167974 -697.399138306178 -0.000000041998 -697.399138375957 -0.000000069779 -697.399138384240 -0.000000008283 -697.399138384969 -0.000000000729 -697.399138384978 -0.000000000009 -697.399138384971 0.000000000007 -697.399138385 17 6.952215866030e+02 -3.594745468668e+03 1.216309330364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890070. IVT= 116144 IEndB= 116144 NGot= 4160749568 MDV= 4033727079 LenX= 4033727079 LenY= 4033694954 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. 1.50103434e+00 2.51084388e+00 -3.06834105e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.016412559 0.011820707 0.001500929 0.016852176 0.033167591 -0.003927129 0.013304719 -0.001437029 -0.001299651 -0.034151599 -0.006952862 0.000880843 -0.003752592 -0.013255181 0.001580489 0.007694511 0.014187171 -0.001488319 0.044258917 -0.005027507 -0.001065566 -0.011375798 -0.031617065 0.004320381 -0.019304618 -0.013270161 -0.000460621 -0.014667278 0.021624537 -0.002555321 0.001746715 0.014417800 0.004668426 0.003084161 -0.019998301 -0.011044088 -0.007924648 -0.015716029 0.002099122 0.004805007 0.007102572 0.001622743 0.001674717 -0.004649607 -0.001584784 0.015990672 -0.003585558 0.001280614 -0.000735516 0.005674888 0.000954064 0.001200172 0.006946533 -0.001467720 -0.004062801 0.003505154 -0.000432730 -0.003656944 0.005943855 0.003050926 -0.007307527 -0.000190234 0.002051526 0.001509341 -0.006770562 0.000958135 0.003553879 0.004711889 0.002228426 0.001206036 -0.005512668 -0.002329801 0.006470857 -0.001119932 0.000459108 0.044258917 0.011480133 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -697.414641960830 -697.414884287874 -0.000242327044 -697.414884947036 -0.000000659162 -697.414873164169 0.000011782866 -697.414870448538 0.000002715631 -697.414873715046 -0.000003266507 -697.414873737743 -0.000000022697 -697.414873768198 -0.000000030456 -697.414873769389 -0.000000001190 -697.414873769523 -0.000000000134 -697.414873769557 -0.000000000034 -697.414873770 11 6.941697339539e+02 -3.565021935499e+03 1.202133476657e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890070. IVT= 116144 IEndB= 116144 NGot= 4160749568 MDV= 4033727079 LenX= 4033727079 LenY= 4033694954 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.088207 -14.063034 -14.010545 -14.008235 -14.002614 -10.013602 -9.988710 -9.973145 -9.972723 -9.965764 -9.964189 -9.919168 -9.916297 -9.911106 -9.908678 -9.903449 -0.968010 -0.921263 -0.888647 -0.837580 -0.806133 -0.778269 -0.727009 -0.684949 -0.681752 -0.626575 -0.606654 -0.591011 -0.573572 -0.552187 -0.535720 -0.502852 -0.488792 -0.475952 -0.452288 -0.434228 -0.431844 -0.425914 -0.400243 -0.393971 -0.385098 -0.382965 -0.377766 -0.349827 -0.327158 -0.323424 -0.310125 -0.285348 -0.254669 -0.250785 -0.243765 -0.234391 -0.233033 -0.205715 -0.194684 -0.080783 -0.053025 -0.043676 -0.032756 -0.008127 -0.006035 0.054219 0.077457 0.084873 0.094797 0.100412 0.117398 0.123970 0.126734 0.132995 0.143408 0.148696 0.160661 0.170683 0.180841 0.195020 0.208424 0.212405 0.222329 0.230743 0.235920 0.240163 0.256661 0.264880 0.272107 0.277218 0.278620 0.286148 0.298501 0.302044 0.310175 0.323729 0.323821 0.333688 0.337564 0.347198 0.347617 0.360570 0.365078 0.367755 0.377153 0.380352 0.390661 0.394677 0.396331 0.403080 0.420313 0.432425 0.437428 0.447700 0.463587 0.475834 0.480951 0.492871 0.517368 0.537724 0.552832 0.560498 0.570159 0.578879 0.591768 0.607713 0.616270 0.626627 0.634550 0.635275 0.641972 0.654010 0.702442 0.712680 0.718672 0.738965 0.768498 0.779596 0.810510 0.818020 0.855668 0.882314 0.888714 0.908985 0.916866 0.944458 0.955935 0.970475 1.000792 1.021010 1.038856 1.094851 1.113443 1.142446 1.147210 1.155153 1.190835 1.208341 1.278248 1.320174 1.372534 1.381730 1.401760 1.472022 1.503029 1.547099 22.279373 22.355611 22.440967 22.489405 22.545241 22.551652 22.572603 22.627584 22.670745 22.676929 22.766193 31.438964 31.478866 31.495032 31.536376 31.556933 22.045009 22.045028 22.046723 22.045452 22.045887 15.956487 15.955337 15.953713 15.952601 15.957239 15.955931 15.954833 15.956161 15.955766 15.956175 15.954222 1.784976 1.866659 1.898667 2.074402 2.108222 1.585414 1.789858 1.643299 1.687705 1.699686 1.754054 1.646709 1.395483 1.639804 1.598993 1.516988 1.566200 1.616503 1.332047 1.586069 1.128984 1.451538 1.465085 1.334550 1.257824 1.348536 1.388222 1.236295 1.403204 1.200442 1.363192 1.452440 1.995034 1.486682 1.436264 1.987656 1.142804 1.920214 1.557601 1.781905 1.708541 1.447878 1.663317 1.319329 1.965950 1.264367 1.473002 2.140410 1.615041 1.841086 1.706743 1.266649 1.677125 1.278318 1.704783 1.394401 1.831545 1.627958 1.703810 1.589558 1.194440 1.312868 1.381758 1.771071 1.256656 1.575745 1.589989 1.280950 1.698608 1.213674 1.283167 1.428176 1.715061 1.777806 1.362584 2.260851 1.335267 1.646755 1.359871 2.114253 2.064437 1.652053 2.170802 1.434068 1.973425 1.438569 2.160304 1.499989 2.280287 1.859121 2.015357 2.337803 2.482900 1.550861 2.677504 1.925155 1.625128 2.598376 2.960700 1.905619 3.412703 2.065291 3.211065 2.093601 2.109092 2.795161 2.061286 2.606285 2.062416 2.221766 1.969800 1.890173 2.992290 2.471248 2.061502 2.597390 2.734447 2.570350 2.572313 2.791626 2.739145 2.727649 2.776459 2.551647 2.824349 2.548730 2.704777 2.651641 2.857508 2.918721 2.894868 2.844026 2.747364 2.702793 2.757984 2.700470 2.567339 2.688928 2.700671 3.306444 3.798752 3.524449 3.721704 3.616682 3.863413 3.837807 57.409092 57.409431 57.400087 57.397351 57.407910 57.405933 57.403548 57.391919 57.396248 57.391120 57.381570 80.072560 80.071656 80.069891 80.071330 80.068491 6.941697339539D+02 PT1141.400S Thu Jun 8 22:46:19 2017 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 N N N N N C C C C C C C C C C C H H H H H H H H H -0.468754 -0.374644 -0.030818 0.014717 0.049691 0.071402 0.170392 -0.096825 0.497965 -0.256720 -0.459096 -0.336196 -0.409445 -0.204806 -0.233112 -0.252583 0.276169 0.305317 0.268077 0.229497 0.284930 0.251133 0.233254 0.235554 0.234899 0.00000 -10.01360 -9.98871 -9.97314 -9.97272 -9.96576 -9.96419 -9.91917 -9.91630 -9.91111 -9.90868 -9.90345 -0.96801 -0.92126 -0.88865 -0.83758 -0.80613 -0.77827 -0.72701 -0.68495 -0.68175 -0.62658 -0.60665 -0.59101 -0.57357 -0.55219 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 1.15908 0.83118 0.81709 0.75701 0.96526 0.97851 1.18721 0.11572 0.15733 0.48036 1.15917 0.83109 0.83046 0.73062 0.98276 0.98642 1.14441 0.13263 0.14634 0.46205 1.15969 0.83036 0.88088 0.74591 1.11043 0.94704 0.88863 0.21607 -0.00715 0.31833 1.15988 0.83020 0.89847 0.76208 1.10115 0.92501 0.86582 0.25595 -0.06570 0.28360 1.15981 0.83025 0.89671 0.74184 1.06804 0.99150 0.85411 0.09686 0.04296 0.28099 1.17420 0.81405 0.74933 0.34088 0.94229 0.81203 0.87888 -0.01877 -0.00537 0.23399 1.17433 0.81413 0.77025 0.22727 0.87120 0.88355 0.81647 0.06225 -0.00833 0.17823 1.17433 0.81408 0.77073 0.36884 0.86297 0.89701 0.82168 0.13562 0.02085 0.22204 1.17440 0.81410 0.76646 0.30927 0.80344 0.95360 0.80954 -0.09965 -0.19244 0.19812 1.17443 0.81417 0.78089 0.43279 0.81416 0.94151 0.80593 0.10557 0.14115 0.21245 1.17434 0.81412 0.74651 0.54886 0.91909 0.90879 0.80065 0.11312 0.15888 0.27286 1.17435 0.81406 0.75362 0.54796 0.94268 0.91971 0.76349 0.03803 0.13948 0.23393 1.17445 0.81421 0.78189 0.47276 0.84110 0.96238 0.75749 0.20112 0.16141 0.21324 1.17442 0.81416 0.75692 0.51352 0.91787 0.93064 0.75473 0.03263 0.06261 0.24114 1.17442 0.81411 0.75597 0.53607 0.91660 0.93864 0.74590 -0.02154 0.11197 0.24672 1.17440 0.81419 0.75372 0.52934 0.93743 0.90469 0.76623 0.14530 -0.01866 0.24921 0.50242 0.21033 0.49092 0.20358 0.51041 0.22406 0.51634 0.27320 0.50455 0.17434 0.51542 0.23739 0.51597 0.25742 0.51554 0.25721 0.51549 0.25413 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 N N N N N C C C C C C C C C C C H H H H H H H H H -0.448753 -0.405956 -0.090188 -0.016458 0.036930 0.078480 0.210638 -0.088160 0.463160 -0.223061 -0.457221 -0.327302 -0.380064 -0.198633 -0.218868 -0.255838 0.287252 0.305504 0.265530 0.210462 0.321113 0.247196 0.226608 0.227245 0.230385 0.00000 1.44138543e+00 2.50765737e+00 2.04098979e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6636 6.3738 0.5188 7.3700 -107.7357 -74.5996 -97.7345 -14.6834 -1.3324 1.1542 -14.3791 18.7570 -4.3779 -14.6834 -1.3324 1.1542 154.1157 31.8937 8.9134 -8.6910 56.3572 10.7661 -14.9617 -2.4132 5.1209 1.5867 -5086.3290 -819.5270 -110.0218 -214.8322 -57.3662 -70.9734 -18.6537 -37.0589 -34.5537 -857.6834 -908.9908 -198.2181 -2.5803 -16.6152 9.3081 0 -697.4148738 9.825E-9 8.686E-5 -10.690529,13.9453737,-3.2548447,-10.9167795,-0.990618,0.8581458 C01 [X(C11H9N5)] 1.4413854 2.5076574 0.204099 @ -0.000075224 0.000087195 0.000020067 -0.000078439 0.000089528 -0.000247356 0.000002254 -0.000099857 -0.000014544 0.000105524 -0.000156535 0.000047510 -0.000091520 -0.000051270 0.000000700 0.000341419 -0.000075507 0.000169465 -0.000033178 0.000066152 -0.000055000 -0.000339618 0.000051016 -0.000062348 0.000096668 0.000005156 0.000039133 0.000006272 0.000114263 0.000039352 -0.000106628 -0.000024791 -0.000025419 0.000008850 -0.000011695 -0.000062487 0.000139376 0.000099900 0.000039573 0.000081605 -0.000092010 0.000007636 -0.000092532 -0.000064405 0.000043647 0.000029698 0.000095821 -0.000021516 0.000003751 -0.000004072 -0.000024061 0.000013895 -0.000004387 0.000129233 -0.000021458 -0.000001000 -0.000035522 0.000000895 -0.000001835 0.000004982 0.000015633 -0.000015981 0.000034364 -0.000020397 -0.000004924 -0.000011496 0.000004714 0.000015996 0.000005908 -0.000000912 -0.000011886 -0.000026677 0.000009353 -0.000004871 0.000004854 202.1511999999999 AuxInfo=1/0/N:16,14,15,11,12,10,13,9,6,8,7,2,4,5,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:25NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2;s1s3s6;s4s5s6;s1;s2s4;s9;s9;s3s5;s11;s12;s14s15;s1;s2;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000071029 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H9N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 202.1511999999999 0 1 AuxInfo=1/0/N:16,14,15,11,12,10,13,9,6,8,7,2,4,5,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:25NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2;s1s3s6;s4s5s6;s1;s2s4;s9;s9;s3s5;s11;s12;s14s15;s1;s2;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1942.inp" -scrdir="/scratch/" chk=000071029-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 000071029 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 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| 0.000378 0.000091 0.030924 0.008760 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.143438e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 971.3038445141 178 420 178 55 55 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 0 202.1511999999999 AuxInfo=1/0/N:16,14,15,11,12,10,13,9,6,8,7,2,4,5,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:25NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2;s1s3s6;s4s5s6;s1;s2s4;s9;s9;s3s5;s11;s12;s14s15;s1;s2;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.166333 0.000000 2.402449 3.768413 0.000000 4.790876 2.290041 4.151512 0.000000 4.268750 3.572993 2.457658 2.483503 0.000000 2.457271 1.403151 2.390046 2.334627 2.467869 0.000000 1.391512 2.625951 1.365417 3.668593 2.877246 1.429046 0.000000 3.748848 2.252038 2.753179 1.411008 1.371490 1.432945 2.464385 0.000000 1.424671 4.585859 3.034968 6.161216 5.310302 3.831391 2.562194 5.024404 0.000000 4.473504 1.402967 4.545523 1.339101 3.511835 2.249595 3.671556 2.177837 5.897572 0.000000 2.421491 5.294950 4.434467 7.166484 6.618771 4.849567 3.772852 6.170193 1.423532 6.683309 0.000000 2.512480 5.575042 2.957093 6.781381 5.413563 4.554901 3.134163 5.486246 1.420592 6.769166 2.457038 0.000000 3.647289 4.053538 1.375655 3.632297 1.355702 2.691423 2.360118 2.276448 4.408187 4.410558 5.799437 4.255622 0.000000 3.726023 6.696460 5.434791 8.512849 7.765367 6.181986 5.002367 7.450119 2.458267 8.079478 1.408329 2.837623 6.808499 0.000000 3.778112 6.915889 4.318718 8.192370 6.773269 5.952169 4.538542 6.896460 2.443533 8.148548 2.811570 1.411837 5.559617 2.437970 0.000000 4.265119 7.411004 5.397653 8.975402 7.841790 6.658049 5.322270 7.773306 2.842882 8.738375 2.447947 2.464006 6.716927 1.414802 1.413254 0.000000 1.021333 2.808747 3.288082 4.801298 4.799457 2.588089 2.049676 4.009714 2.058478 4.204630 2.490824 3.372529 4.409501 3.897168 4.501694 4.726084 0.000000 3.159014 1.018787 4.363463 3.255589 4.537160 2.185418 3.067587 3.250295 4.495157 2.157193 4.936080 5.668787 4.873335 6.341226 6.919889 7.221684 2.495654 0.000000 5.349450 2.183162 5.621790 2.154805 4.533901 3.286939 4.685318 3.236645 6.768614 1.088238 7.419983 7.733209 5.490036 8.827738 9.089480 9.589058 4.931525 2.566726 0.000000 2.627009 4.965157 4.940134 7.041109 6.882664 4.818201 4.010879 6.223303 2.190016 6.367135 1.098940 3.453833 6.249630 2.172319 3.910499 3.440549 2.243018 4.417654 6.975306 0.000000 2.755009 5.464907 2.227964 6.313899 4.641269 4.260761 2.855651 4.944132 2.169660 6.509962 3.439640 1.090560 3.383803 3.928059 2.192140 3.459180 3.750344 5.752984 7.538609 4.347341 0.000000 4.491035 5.145833 2.090317 4.548242 2.088241 3.784648 3.320874 3.271131 5.015709 5.440544 6.437756 4.560906 1.093886 7.296690 5.719547 6.998899 5.342593 5.964683 6.507488 7.015682 3.544143 0.000000 4.589796 7.372800 6.468046 9.321253 8.746751 7.013426 5.928350 8.338644 3.447018 8.773437 2.168791 3.933116 7.843698 1.095523 3.435247 2.182429 4.572262 6.894076 9.438764 2.490464 5.023502 8.369258 0.000000 4.669161 7.730443 4.741532 8.800141 7.132799 6.654846 5.225847 7.447018 3.431203 8.891932 3.907374 2.163857 5.835679 3.432998 1.095819 2.176828 5.476944 7.828035 9.876948 5.006308 2.513839 5.789172 4.344891 0.000000 5.359864 8.502530 6.411224 10.063200 8.866077 7.749641 6.404157 8.847241 3.937808 9.832921 3.440992 3.454723 7.700550 2.183027 2.183964 1.094931 5.798774 8.293370 10.678858 4.344732 4.365483 7.902080 2.519631 2.514984 0.000000 C11H9N5 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 0 202.1511999999999 AuxInfo=1/0/N:16,14,15,11,12,10,13,9,6,8,7,2,4,5,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:25NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2;s1s3s6;s4s5s6;s1;s2s4;s9;s9;s3s5;s11;s12;s14s15;s1;s2;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4864443 0.2790472 0.2349436 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= 20052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.47D-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= 173 173 174 174 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -697.209815752792 -697.171168003700 0.038647749092 -697.336676269464 -0.165508265764 -697.368074291564 -0.031398022100 -697.411584792998 -0.043510501433 -697.414228752600 -0.002643959602 -697.414785645980 -0.000556893380 -697.414846615864 -0.000060969884 -697.414852219976 -0.000005604112 -697.414866637117 -0.000014417141 -697.414866594600 0.000000042517 -697.414866811474 -0.000000216874 -697.414866858250 -0.000000046776 -697.414866868415 -0.000000010165 -697.414866868808 -0.000000000393 -697.414866868880 -0.000000000072 -697.414866868867 0.000000000014 -697.414866868889 -0.000000000022 -697.414866869 18 6.941697492741e+02 -3.565021933969e+03 1.202133473312e+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= 402653184 MDV= 275630759 LenX= 275630759 LenY= 275598634 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781524. 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= 8.67D-15 1.28D-09 XBig12= 7.23D+02 2.06D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.67D-15 1.28D-09 XBig12= 2.05D+02 3.48D+00. 75 vectors produced by pass 2 Test12= 8.67D-15 1.28D-09 XBig12= 9.97D-01 9.58D-02. 75 vectors produced by pass 3 Test12= 8.67D-15 1.28D-09 XBig12= 1.41D-03 3.54D-03. 64 vectors produced by pass 4 Test12= 8.67D-15 1.28D-09 XBig12= 3.66D-07 5.40D-05. 15 vectors produced by pass 5 Test12= 8.67D-15 1.28D-09 XBig12= 2.73D-11 3.87D-07. 2 vectors produced by pass 6 Test12= 8.67D-15 1.28D-09 XBig12= 3.08D-15 5.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 381 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.906 -1.763 165.026 0.021 0.116 58.813 499.269 14.242 374.436 0.053 0.323 88.130 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1146.600S Thu Jun 8 22:54:38 2017 -14.08821 -14.06304 -14.01055 -14.00823 -14.00261 -10.01360 -9.98871 -9.97315 -9.97273 -9.96576 -9.96419 -9.91917 -9.91630 -9.91110 -9.90868 -9.90345 -0.96801 -0.92126 -0.88865 -0.83758 -0.80613 -0.77827 -0.72701 -0.68495 -0.68175 -0.62658 -0.60665 -0.59101 -0.57357 -0.55219 -0.53572 -0.50285 -0.48879 -0.47595 -0.45229 -0.43423 -0.43185 -0.42591 -0.40024 -0.39397 -0.38510 -0.38297 -0.37776 -0.34982 -0.32716 -0.32342 -0.31013 -0.28535 -0.25467 -0.25079 -0.24377 -0.23439 -0.23303 -0.20571 -0.19469 -0.08078 -0.05302 -0.04368 -0.03276 -0.00813 -0.00604 0.05422 0.07745 0.08487 0.09480 0.10041 0.11740 0.12397 0.12673 0.13299 0.14341 0.14870 0.16066 0.17068 0.18084 0.19502 0.20842 0.21240 0.22233 0.23075 0.23591 0.24016 0.25667 0.26487 0.27210 0.27723 0.27861 0.28614 0.29850 0.30203 0.31017 0.32373 0.32383 0.33369 0.33755 0.34720 0.34761 0.36058 0.36508 0.36775 0.37716 0.38035 0.39066 0.39469 0.39633 0.40310 0.42032 0.43242 0.43742 0.44770 0.46358 0.47584 0.48095 0.49287 0.51737 0.53772 0.55283 0.56050 0.57015 0.57888 0.59176 0.60771 0.61627 0.62661 0.63456 0.63528 0.64197 0.65401 0.70244 0.71268 0.71864 0.73896 0.76849 0.77959 0.81051 0.81800 0.85567 0.88231 0.88871 0.90899 0.91685 0.94445 0.95594 0.97047 1.00078 1.02101 1.03885 1.09485 1.11345 1.14241 1.14722 1.15515 1.19083 1.20833 1.27824 1.32019 1.37255 1.38172 1.40173 1.47202 1.50303 1.54709 22.27937 22.35561 22.44096 22.48941 22.54524 22.55165 22.57260 22.62758 22.67075 22.67692 22.76619 31.43896 31.47886 31.49503 31.53638 31.55693 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 N N N N N C C C C C C C C C C C H H H H H H H H H -0.448776 -0.405931 -0.090253 -0.016436 0.036932 0.078466 0.210719 -0.088165 0.463208 -0.223067 -0.457261 -0.327278 -0.380129 -0.198631 -0.218884 -0.255851 0.287259 0.305501 0.265527 0.210478 0.321115 0.247216 0.226600 0.227251 0.230390 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 N N N N N C C C C C C C C C C C -0.161517 -0.100429 -0.090253 -0.016436 0.036932 0.078466 0.210719 -0.088165 0.463208 0.042460 -0.246783 -0.006163 -0.132913 0.027969 0.008367 -0.025461 0.00000 -1.39906633e+00 -2.53975805e+00 1.08218154e-03 2.65906027e+02 -1.76345077e+00 1.65025996e+02 2.10225350e-02 1.15567992e-01 5.88128445e+01 -8.5697 -4.6550 -0.0007 -0.0004 0.0005 4.9630 36.5430 51.1639 102.4227 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 36.5060 51.1556 102.4223 134.1631 202.0895 211.9577 238.1829 290.0423 303.2728 409.0703 467.0768 482.6970 525.1113 534.8869 563.0510 577.0414 579.4612 608.5156 614.8919 652.3726 669.6749 696.6197 760.5301 765.5770 788.2161 806.5054 829.9291 840.1699 851.7388 903.4768 917.9634 929.3192 972.2388 983.8823 1007.4800 1018.7072 1034.8386 1075.8465 1083.9947 1122.1978 1171.8432 1188.3491 1220.0628 1246.7633 1267.8160 1295.3065 1319.2591 1332.7422 1338.1239 1366.9238 1393.3368 1418.5067 1432.7129 1447.4507 1485.4694 1511.1383 1521.0282 1588.2045 1610.2742 1616.1246 3099.8059 3133.0734 3144.8110 3165.4095 3166.4847 3193.2583 3234.8329 3541.4912 3582.9499 4.4889 5.5075 5.5510 4.8967 4.8096 5.9639 4.7453 5.8456 5.3066 2.9460 6.2704 1.6113 1.9070 9.5239 3.0192 1.8414 7.7162 2.4165 6.4783 8.0860 5.8907 1.9785 8.3989 1.7026 5.6382 5.8991 1.6199 1.2855 7.8379 7.5340 1.4085 1.4305 1.3440 6.1366 1.3016 3.2352 2.3397 2.3593 1.6548 3.6337 1.0572 1.1127 2.4834 2.5210 6.1375 4.6400 1.5349 1.9921 3.1042 2.7275 3.8736 2.7056 2.3850 2.8049 2.3718 2.8620 4.8814 7.3771 3.9829 5.1185 1.0889 1.0865 1.0931 1.0922 1.0995 1.0953 1.0989 1.0753 1.0820 0.0035 0.0085 0.0343 0.0519 0.1157 0.1579 0.1586 0.2897 0.2876 0.2905 0.8060 0.2212 0.3098 1.6054 0.5639 0.3613 1.5265 0.5272 1.4432 2.0276 1.5565 0.5657 2.8622 0.5880 2.0639 2.2607 0.6574 0.5346 3.3501 3.6234 0.6993 0.7279 0.7485 3.4999 0.7784 1.9781 1.4762 1.6089 1.1457 2.6961 0.8554 0.9258 2.1780 2.3088 5.8124 4.5869 1.5739 2.0847 3.2748 3.0027 4.4307 3.2076 2.8844 3.4624 3.0836 3.8506 6.6537 10.9635 6.0848 7.8767 6.1649 6.2839 6.3694 6.4479 6.4955 6.5806 6.7752 7.9463 8.1838 0.3324 2.9432 3.3757 6.3856 0.3028 0.5167 0.0056 0.1556 6.0291 0.0007 7.4763 16.6594 29.1688 2.6793 52.9169 95.3959 7.5246 7.6551 1.7490 8.8635 3.8841 47.8370 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