Gaussian 09 GINC-KIMIK2019 CBGUSER 000124301 EM64L-G09RevD.01 27-Aug-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 224.12869999999987 0 1 AuxInfo=1/0/N:16,17,14,15,7,8,11,13,9,10,12,6,5,2,3,4,1/E:(5,6)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:27OO1O1O1NNCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;;;s7;s2s5s7;s3s5s8;;s1s4s11;s6s11;s11;s13;s14;s15s16;s7;s7;s8;s8;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32398.inp" -scrdir="/scratch/" chk=000124301.chk nprocshared=4 mem=7GB #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 000124301 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 1 1 2 3 4 5 5 6 6 6 7 7 7 7 8 8 8 11 11 11 13 14 14 15 15 16 16 17 5 12 9 10 12 9 10 13 26 27 8 9 18 19 10 20 21 12 13 14 15 16 22 17 23 17 24 25 1.3815 1.3699 1.2212 1.2213 1.2216 1.3587 1.3585 1.4127 1.0104 1.0116 1.5302 1.5049 1.0939 1.0939 1.5049 1.0939 1.094 1.485 1.3809 1.3819 1.3949 1.3949 1.086 1.3949 1.0871 1.3947 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|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 1 1 9 13 13 26 8 8 8 9 9 18 7 7 7 10 10 20 2 2 5 3 3 5 12 12 13 1 1 4 6 6 11 11 11 16 13 13 17 14 14 17 15 15 16 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 17 17 17 12 9 10 10 26 27 27 9 18 19 18 19 19 10 20 21 20 21 21 5 7 7 5 8 8 13 14 14 4 11 11 11 15 15 16 22 22 17 23 23 17 24 24 16 25 25 113.3382 121.6012 121.6299 116.6778 120.8634 119.6865 119.4417 105.0688 111.3037 111.2675 109.7986 109.8145 109.5036 105.0725 111.2679 111.3049 109.814 109.803 109.4951 128.6209 124.8939 106.4828 128.6174 124.8954 106.4845 120.3653 117.6569 121.9778 125.307 111.5013 123.1909 121.8693 119.1184 119.0123 118.9979 122.6151 118.3804 120.0116 120.7642 119.2242 120.0058 120.0182 119.9757 119.9945 120.0032 120.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 1 1 10 10 1 1 9 9 26 26 27 27 9 9 9 18 18 18 19 19 19 8 8 18 18 19 19 7 7 20 20 21 21 13 13 14 14 12 12 14 14 12 12 13 13 6 6 11 11 11 11 22 22 13 13 23 23 14 14 24 24 1 1 1 1 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 12 12 9 9 9 9 10 10 10 10 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 10 4 11 2 7 2 7 3 8 3 8 11 15 11 15 10 20 21 10 20 21 10 20 21 2 5 2 5 2 5 3 5 3 5 3 5 1 4 1 4 6 15 6 15 16 22 16 22 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 25 89.9979 -93.5896 -0.3115 -179.9993 0.87 -178.5743 -175.7118 4.844 -0.8569 178.5699 175.7238 -4.8494 -0.9289 179.0485 -179.8686 0.1088 -0.0081 -118.793 118.783 -118.7912 122.4239 -0.0001 118.7751 -0.0098 -122.4338 177.9039 -2.6255 -62.307 117.1637 58.1493 -122.3801 -177.9067 2.6393 -58.1498 122.3962 62.2983 -117.1557 149.6986 -29.997 -30.3011 150.0034 -0.0268 179.9958 179.9728 -0.0046 179.9985 -0.9547 -0.0011 179.0457 -179.9645 0.0301 0.0135 -179.9919 -0.0022 179.7844 -179.0896 0.697 -0.0169 -179.9509 179.9885 0.0544 0.0111 179.9452 -179.7756 0.1585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 162 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6722 LenP2D= 22455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.52D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00501 0.00635 0.00861 0.01337 0.01428 0.01521 0.01580 0.01904 0.01968 0.02057 0.02123 0.02154 0.02155 0.02157 0.02164 0.02225 0.02235 0.02267 0.03674 0.04054 0.04129 0.05391 0.05695 0.05819 0.08679 0.08785 0.08818 0.11221 0.15262 0.15841 0.16000 0.16001 0.16019 0.16030 0.21407 0.22113 0.22651 0.22773 0.24442 0.24476 0.24811 0.24956 0.24995 0.25000 0.25058 0.28349 0.29208 0.30633 0.31477 0.33032 0.34343 0.34363 0.34386 0.34628 0.35186 0.35205 0.35279 0.35343 0.39033 0.41382 0.43016 0.43613 0.45032 0.45739 0.45873 0.46106 0.46747 0.47357 0.49578 0.49697 0.51864 0.61013 0.92901 0.93134 0.94852 RFO step: Lambda=-7.60658527D-07. 1 2 3 0.00266485 0.00000440 0.00000000 0.00000320 0.00000089 0.00000089 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 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.67558 2.78049 2.35446 2.35453 2.37121 2.68621 2.68619 2.60414 1.93559 1.92136 2.93478 2.89681 2.08446 2.08489 2.89654 2.08502 2.08428 2.75237 2.73374 2.69894 2.70500 2.64502 2.06546 2.64601 2.07209 2.69160 2.06688 2.07122 1.94986 2.12646 2.12575 2.03065 2.07890 2.09782 2.10647 1.85607 1.97002 1.97319 1.89148 1.89889 1.87200 1.85589 1.97235 1.97057 1.89840 1.89247 1.87201 2.19151 2.25113 1.84055 2.19138 2.25109 1.84071 2.07583 2.11820 2.08915 2.09461 1.93843 2.25015 2.12376 2.09858 2.06084 2.11433 2.06672 2.10213 2.11005 2.07464 2.09850 2.07966 2.10262 2.10090 2.11233 2.08128 2.08957 1.55082 -1.56280 -0.00641 3.13660 -0.01035 3.12883 3.10472 -0.03930 0.01195 -3.12547 -3.10312 0.04264 0.00073 -3.14115 -3.14102 0.00028 0.00522 -2.07621 2.07837 -2.06652 2.13523 0.00663 2.08786 0.00642 -2.12218 -3.12585 0.01828 -1.00323 2.14090 1.02683 -2.11223 3.11922 -0.02674 -1.03484 2.10238 0.99550 -2.15046 3.13482 -0.00519 -0.00724 3.13594 -0.00013 -3.14144 -3.14126 0.00062 -3.14121 -0.00049 -0.00009 3.14063 3.14113 0.00001 -0.00074 3.14132 -0.00033 3.14157 -3.14104 0.00087 0.00033 -3.14074 3.14145 0.00038 0.00022 3.14128 3.14150 -0.00063 0.00017 0.00009 0.00002 0.00005 0.00008 0.00014 0.00015 0.00003 0.00006 0.00003 -0.00004 -0.00006 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00008 0.00032 -0.00001 0.00006 -0.00008 0.00000 -0.00006 -0.00002 -0.00003 -0.00002 -0.00001 -0.00004 0.00006 -0.00005 -0.00001 0.00000 0.00003 -0.00003 0.00005 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00006 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00005 -0.00004 0.00002 0.00004 -0.00006 0.00017 -0.00013 -0.00004 -0.00002 -0.00006 0.00007 0.00021 -0.00012 -0.00009 0.00003 -0.00005 0.00002 0.00003 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00004 -0.00003 -0.00001 -0.00005 0.00000 0.00001 0.00000 0.00004 0.00000 0.00000 -0.00004 -0.00002 0.00000 0.00003 0.00004 0.00003 0.00004 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00006 0.00019 0.00009 0.00007 -0.00003 0.00004 0.00009 -0.00004 0.00000 0.00003 0.00000 0.00002 0.00002 0.00000 0.00005 0.00002 0.00000 0.00005 0.00003 0.00005 0.00002 -0.00002 -0.00004 -0.00005 0.00001 0.00001 0.00000 0.00001 0.00013 0.00002 0.00002 -0.00006 0.00003 0.00003 -0.00006 -0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00004 0.00003 0.00000 -0.00003 0.00000 -0.00004 0.00004 -0.00010 0.00005 0.00005 -0.00006 0.00007 -0.00001 -0.00014 0.00017 -0.00003 -0.00028 0.00021 0.00006 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00004 0.00003 0.00003 -0.00006 0.00003 -0.00114 -0.00005 0.00008 0.00024 0.00032 0.00063 -0.00071 -0.00041 -0.00045 -0.00049 0.00059 0.00054 0.00031 0.00003 0.00004 -0.00024 0.00021 0.00019 0.00016 0.00021 0.00018 0.00015 0.00017 0.00014 0.00012 0.00041 0.00009 0.00041 0.00010 0.00046 0.00015 -0.00048 -0.00043 -0.00046 -0.00042 -0.00044 -0.00039 -0.00007 0.00011 -0.00026 -0.00008 -0.00039 -0.00012 -0.00020 0.00007 0.00011 0.00015 -0.00008 -0.00004 0.00020 0.00017 -0.00006 -0.00009 0.00009 0.00000 0.00004 -0.00004 0.00006 0.00008 0.00010 0.00011 -0.00008 -0.00009 0.00001 0.00000 0.00028 0.00051 0.00013 0.00012 0.00001 0.00029 0.00039 0.00004 0.00010 0.00007 -0.00016 -0.00021 -0.00003 -0.00005 -0.00006 -0.00002 -0.00001 -0.00034 0.00055 0.00002 0.00015 -0.00019 -0.00003 -0.00016 -0.00004 -0.00006 -0.00005 -0.00001 -0.00018 0.00017 -0.00019 -0.00009 0.00010 0.00019 -0.00029 0.00008 -0.00007 -0.00009 -0.00018 0.00014 0.00012 0.00016 -0.00005 0.00000 0.00003 -0.00021 0.00006 -0.00014 0.00021 -0.00008 0.00002 0.00021 -0.00023 0.00028 -0.00027 -0.00001 -0.00016 -0.00014 0.00030 0.00062 -0.00039 -0.00024 0.00005 -0.00026 0.00021 0.00007 -0.00008 0.00001 0.00002 -0.00011 0.00009 0.00011 -0.00014 0.00003 -0.00507 -0.00038 0.00051 0.00063 0.00360 0.00090 -0.00085 -0.00355 -0.00182 -0.00058 0.00263 0.00386 0.00264 0.00313 0.00024 0.00073 0.00049 0.00038 0.00034 0.00070 0.00058 0.00054 0.00066 0.00055 0.00051 -0.00119 0.00164 -0.00133 0.00150 -0.00120 0.00163 -0.00114 -0.00244 -0.00109 -0.00239 -0.00112 -0.00241 -0.00071 -0.00058 -0.00098 -0.00086 0.00064 0.00016 0.00091 0.00043 -0.00022 -0.00015 -0.00050 -0.00043 -0.00063 -0.00050 -0.00016 -0.00002 0.00027 -0.00030 0.00020 -0.00037 -0.00006 -0.00007 -0.00020 -0.00021 0.00001 0.00001 0.00058 0.00059 0.00034 0.00070 0.00021 0.00018 -0.00002 0.00033 0.00047 0.00000 0.00010 0.00009 -0.00016 -0.00019 -0.00001 -0.00005 -0.00001 0.00000 0.00000 -0.00029 0.00059 0.00007 0.00017 -0.00022 -0.00006 -0.00021 -0.00003 -0.00005 -0.00005 0.00001 -0.00005 0.00018 -0.00017 -0.00016 0.00013 0.00022 -0.00035 0.00005 -0.00006 -0.00012 -0.00016 0.00013 0.00016 0.00019 -0.00005 -0.00003 0.00004 -0.00026 0.00010 -0.00024 0.00026 -0.00003 -0.00004 0.00028 -0.00025 0.00014 -0.00010 -0.00004 -0.00044 0.00007 0.00037 0.00063 -0.00042 -0.00021 0.00004 -0.00027 0.00022 0.00004 -0.00006 0.00002 0.00003 -0.00015 0.00012 0.00014 -0.00019 0.00005 -0.00621 -0.00043 0.00059 0.00086 0.00393 0.00152 -0.00156 -0.00396 -0.00226 -0.00107 0.00321 0.00441 0.00295 0.00317 0.00028 0.00049 0.00071 0.00057 0.00050 0.00090 0.00076 0.00070 0.00083 0.00069 0.00063 -0.00078 0.00173 -0.00092 0.00160 -0.00074 0.00177 -0.00162 -0.00287 -0.00155 -0.00280 -0.00156 -0.00281 -0.00077 -0.00047 -0.00124 -0.00094 0.00025 0.00004 0.00071 0.00050 -0.00011 0.00000 -0.00058 -0.00047 -0.00043 -0.00032 -0.00022 -0.00011 0.00036 -0.00030 0.00025 -0.00042 0.00000 0.00001 -0.00010 -0.00010 -0.00007 -0.00007 0.00059 0.00059 2.67592 2.78119 2.35468 2.35472 2.37119 2.68654 2.68666 2.60414 1.93570 1.92145 2.93462 2.89661 2.08445 2.08484 2.89652 2.08502 2.08427 2.75208 2.73433 2.69901 2.70518 2.64480 2.06539 2.64579 2.07206 2.69155 2.06683 2.07122 1.94980 2.12665 2.12558 2.03050 2.07903 2.09804 2.10611 1.85612 1.96996 1.97307 1.89132 1.89902 1.87216 1.85609 1.97229 1.97054 1.89844 1.89222 1.87211 2.19126 2.25139 1.84052 2.19134 2.25137 1.84046 2.07597 2.11810 2.08911 2.09417 1.93850 2.25052 2.12438 2.09816 2.06064 2.11437 2.06646 2.10236 2.11009 2.07458 2.09852 2.07969 2.10247 2.10102 2.11247 2.08109 2.08963 1.54461 -1.56323 -0.00582 3.13747 -0.00642 3.13035 3.10316 -0.04326 0.00969 -3.12654 -3.09991 0.04705 0.00368 -3.13798 -3.14075 0.00077 0.00593 -2.07565 2.07887 -2.06561 2.13600 0.00733 2.08869 0.00712 -2.12155 -3.12663 0.02001 -1.00414 2.14250 1.02609 -2.11045 3.11760 -0.02961 -1.03639 2.09958 0.99395 -2.15327 3.13405 -0.00566 -0.00848 3.13500 0.00012 -3.14140 -3.14055 0.00112 -3.14132 -0.00049 -0.00067 3.14016 3.14071 -0.00032 -0.00096 3.14121 0.00003 3.14127 -3.14079 0.00045 0.00033 -3.14073 3.14135 0.00029 0.00015 3.14121 -3.14109 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000323 0.000054 0.009300 0.002665 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.301079e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 5 5 6 6 6 7 7 7 7 8 8 8 11 11 11 13 14 14 15 15 16 16 17 5 12 9 10 12 9 10 13 26 27 8 9 18 19 10 20 21 12 13 14 15 16 22 17 23 17 24 25 1.4159 1.4714 1.2459 1.246 1.2548 1.4215 1.4215 1.3781 1.0243 1.0167 1.553 1.5329 1.103 1.1033 1.5328 1.1033 1.103 1.4565 1.4466 1.4282 1.4314 1.3997 1.093 1.4002 1.0965 1.4243 1.0937 1.096 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 A40 A41 A42 A43 A44 A45 A46 5 1 1 9 13 13 26 8 8 8 9 9 18 7 7 7 10 10 20 2 2 5 3 3 5 12 12 13 1 1 4 6 6 11 11 11 16 13 13 17 14 14 17 15 15 16 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 17 17 17 12 9 10 10 26 27 27 9 18 19 18 19 19 10 20 21 20 21 21 5 7 7 5 8 8 13 14 14 4 11 11 11 15 15 16 22 22 17 23 23 17 24 24 16 25 25 111.7185 121.8373 121.7968 116.3478 119.1122 120.1961 120.6917 106.345 112.8736 113.0553 108.3737 108.7985 107.2579 106.3348 113.0071 112.9053 108.7703 108.4307 107.2584 125.564 128.9802 105.4556 125.5567 128.9779 105.4649 118.9365 121.3637 119.6998 120.0122 111.0636 128.9241 121.6824 120.2398 118.0777 121.1421 118.4145 120.4434 120.8969 118.8681 120.235 119.1559 120.4713 120.3728 121.0276 119.2487 119.7237 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 5 5 1 1 10 10 1 1 9 9 26 26 27 27 9 9 9 18 18 18 19 19 19 8 8 18 18 19 19 7 7 20 20 21 21 13 13 14 14 12 12 14 14 12 12 13 13 6 6 11 11 11 11 22 22 13 13 23 23 14 14 24 1 1 1 1 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 12 12 9 9 9 9 10 10 10 10 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 10 4 11 2 7 2 7 3 8 3 8 11 15 11 15 10 20 21 10 20 21 10 20 21 2 5 2 5 2 5 3 5 3 5 3 5 1 4 1 4 6 15 6 15 16 22 16 22 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 88.8554 -89.5418 -0.3674 179.7142 -0.5927 179.2685 177.8871 -2.2517 0.6846 -179.0761 -177.7959 2.4434 0.042 -179.9746 -179.9674 0.0161 0.299 -118.9584 119.0819 -118.4027 122.3399 0.3801 119.6255 0.3681 -121.5917 -179.0978 1.0474 -57.4807 122.6646 58.8332 -121.0216 178.7182 -1.5322 -59.2922 120.4574 57.038 -123.2123 179.6121 -0.2971 -0.4148 179.676 -0.0072 -179.991 -179.9808 0.0354 -179.9782 -0.0281 -0.0053 179.9448 179.9738 0.0004 -0.0422 179.9844 -0.019 179.999 -179.9681 0.0499 0.0187 -179.951 179.9918 0.022 0.0125 179.9821 -180.0054 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 224.12869999999987 AuxInfo=1/0/N:16,17,14,15,7,8,11,13,9,10,12,6,5,2,3,4,1/E:(5,6)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:27OO1O1O1NNCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;;;s7;s2s5s7;s3s5s8;;s1s4s11;s6s11;s11;s13;s14;s15s16;s7;s7;s8;s8;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.853553 0.000000 2.853963 4.609239 0.000000 2.302889 3.629760 3.727059 0.000000 1.381522 2.325616 2.325553 2.637278 0.000000 4.131298 5.176360 6.253992 2.737835 4.987361 0.000000 3.627632 2.420436 3.593413 4.198879 2.295841 6.575759 0.000000 3.627682 3.593231 2.420560 4.226995 2.295738 6.879608 1.530221 0.000000 2.392017 1.221181 3.485984 3.259351 1.358674 5.373422 1.504877 2.409062 0.000000 2.392213 3.485849 1.221312 3.314022 1.358514 5.920709 2.409117 1.504870 2.312783 0.000000 2.360807 4.534651 4.573676 2.384049 3.616999 2.441851 5.746396 5.756599 4.447686 4.467698 0.000000 1.369940 3.446682 3.499402 1.221554 2.298885 2.878637 4.335301 4.349230 3.141764 3.170874 1.485043 0.000000 3.588423 5.251482 5.810676 2.913367 4.733379 1.412739 6.671889 6.823998 5.362192 5.644226 1.380873 2.487051 0.000000 2.708930 5.214032 4.641352 3.538857 4.065144 3.714536 6.333600 6.183869 5.051594 4.763034 1.381873 2.453576 2.416093 0.000000 4.707517 6.451191 6.901570 4.285661 5.961325 2.420626 7.981653 8.105705 6.626278 6.850213 2.391844 3.760496 1.394894 2.789629 0.000000 4.077198 6.420768 5.950843 4.733196 5.446041 4.202453 7.701196 7.574813 6.377616 6.144651 2.392558 3.738546 2.789828 1.394931 2.415803 0.000000 4.902515 6.960013 6.961127 5.032442 6.258212 3.700318 8.432337 8.432601 7.061742 7.062302 2.762308 4.247080 2.416171 2.415970 1.394896 1.394710 0.000000 4.272528 2.780230 4.295077 4.289238 3.015385 6.579222 1.093865 2.180453 2.139236 3.155015 6.144481 4.698183 6.901083 6.917125 8.261241 8.274694 8.869685 0.000000 4.316391 2.757038 4.279323 5.193881 3.050479 7.457576 1.093881 2.180014 2.139450 3.154576 6.533906 5.196545 7.494851 7.005735 8.757976 8.343328 9.133534 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0.000000 3.718084 2.510987 3.691382 4.209928 2.351989 6.894883 0.000000 3.717834 3.691655 2.510865 4.220255 2.352007 6.905653 1.553019 0.000000 2.479640 1.245927 3.597453 3.255292 1.421483 5.796842 1.532924 2.470153 0.000000 2.479139 3.597476 1.245966 3.270555 1.421469 5.811817 2.469874 1.532781 2.415521 0.000000 2.413864 4.567214 4.566690 2.447936 3.673861 2.466949 5.849951 5.851043 4.537964 4.538004 0.000000 1.471372 3.500002 3.509325 1.254792 2.389852 2.876919 4.467445 4.471506 3.256678 3.262218 1.456492 0.000000 3.765006 5.606934 5.618610 2.959039 4.885567 1.378053 6.911059 6.916205 5.653053 5.659430 1.446634 2.500606 0.000000 2.732983 5.017188 4.996285 3.708176 4.147877 3.755918 6.417357 6.412046 5.048630 5.038087 1.428216 2.515256 2.485935 0.000000 4.878280 6.776693 6.781203 4.384296 6.127238 2.436160 8.234171 8.237052 6.913399 6.916036 2.467996 3.797438 1.431426 2.828066 0.000000 4.131393 6.287090 6.264761 4.904174 5.546840 4.247380 7.808408 7.802524 6.416186 6.405071 2.463042 3.798751 2.869420 1.399682 2.458717 0.000000 5.018263 7.059375 7.049344 5.163955 6.393251 3.716545 8.613761 8.611860 7.228375 7.223581 2.832300 4.288729 2.463320 2.435232 1.400207 1.424332 0.000000 4.397873 2.835962 4.401993 4.338951 3.102600 6.952258 1.103049 2.227176 2.152337 3.231181 6.273678 4.857607 7.167905 7.017401 8.539811 8.394273 9.065948 0.000000 4.386778 2.850000 4.421262 5.205163 3.095692 7.855921 1.103278 2.229597 2.158021 3.241651 6.631865 5.322971 7.774474 7.033969 9.044483 8.402696 9.311577 1.776521 0.000000 4.381728 4.415226 2.851885 5.215997 3.091561 7.868227 2.229054 1.103347 3.236842 2.157581 6.629274 5.324710 7.778154 7.021387 9.044718 8.389038 9.304239 2.998531 2.416330 0.000000 4.402322 4.408527 2.834367 4.360977 3.106797 6.975511 2.227492 1.102952 3.236464 2.152882 6.281200 4.869380 7.182005 7.015134 8.550435 8.391129 9.069035 2.411061 2.995415 1.776504 0.000000 2.317657 4.617391 4.582834 3.975507 3.676789 4.633891 5.916834 5.907187 4.584989 4.567111 2.172569 2.721061 3.467226 1.092993 3.920976 2.168881 3.433376 6.646572 6.410859 6.391442 6.637816 0.000000 5.870380 7.636872 7.647665 5.068945 7.055300 2.664798 9.082726 9.087784 7.797511 7.803363 3.461366 4.679149 2.183313 3.924557 1.096504 3.452117 2.170052 9.300341 9.935260 9.938973 9.314509 5.017479 0.000000 4.751354 6.858786 6.826827 5.853776 6.150174 5.341050 8.394670 8.385489 7.008435 6.992401 3.455361 4.682920 3.963138 2.169804 3.446694 1.093747 2.190979 9.066586 8.885951 8.866870 9.058310 2.508133 4.351502 0.000000 6.081604 8.084666 8.072389 6.242381 7.468616 4.593022 9.694301 9.691638 8.295367 8.289443 3.928338 5.384752 3.450427 3.427505 2.159069 2.185885 1.096040 10.152615 10.370956 10.362366 10.154543 4.340496 2.487891 2.520808 0.000000 3.959514 5.198682 5.234090 1.938143 4.538229 1.024272 6.081162 6.094568 5.104213 5.123378 2.657520 2.503914 2.078850 4.073638 3.359946 4.836854 4.537758 6.060523 7.083462 7.099511 6.088092 4.777496 3.684899 5.917462 5.488131 0.000000 5.349492 6.714612 6.746049 3.654149 6.158041 1.016739 7.822371 7.834514 6.756997 6.773641 3.386697 3.893624 2.083796 4.567691 2.634747 4.831809 4.027838 7.807770 8.798631 8.813294 7.833380 5.518369 2.424584 5.908240 4.727753 1.773699 0.000000 1.0392720 0.2500077 0.2474211 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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6686 LenP2D= 22228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.61D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -834.057742760768 -833.986581673016 0.071161087753 -834.220357704664 -0.233776031649 -831.320033147410 2.900324557254 -834.310781528892 -2.990748381482 -834.422444173351 -0.111662644459 -834.444185072341 -0.021740898990 -834.507707105733 -0.063522033392 -834.508762395974 -0.001055290241 -834.509105968252 -0.000343572278 -834.509126487406 -0.000020519154 -834.509130095209 -0.000003607804 -834.509069965858 0.000060129351 -834.509069055008 0.000000910851 -834.509070374647 -0.000001319639 -834.509070388557 -0.000000013910 -834.509070419552 -0.000000030995 -834.509070421484 -0.000000001932 -834.509070421674 -0.000000000190 -834.509070421668 0.000000000006 -834.509070421671 -0.000000000003 -834.509070422 21 8.321311592813e+02 -4.321194449312e+03 1.469700182955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.69149564e-01 5.42560360e-01 -1.18944519e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000872330 -0.024526407 0.034898459 -0.025885078 0.027387674 0.026100390 -0.023098039 -0.036710222 -0.014708174 0.031350769 0.028082778 -0.029863229 -0.022565300 -0.005767144 0.003568307 -0.009066503 -0.015530348 0.012080437 0.012444371 -0.004112495 -0.004075121 0.012060366 0.006077099 0.002498121 0.035463129 0.023193464 0.000794565 0.037258642 -0.007599685 -0.019466912 0.056855788 -0.010729547 0.005108117 -0.063420582 -0.000068900 -0.005588129 -0.005021627 0.056180787 -0.030932994 -0.015180974 -0.022576765 0.014896705 -0.021902569 -0.003117037 0.004142258 0.002181271 -0.018367362 0.007685456 -0.008898992 0.006140978 -0.001536509 0.000739690 0.006952607 0.001460115 0.002615357 0.004984273 0.004654663 0.003135647 -0.006086758 -0.002531375 0.001217856 -0.004168497 -0.005658510 0.006638876 0.000221733 0.000022510 -0.002623789 0.005191780 -0.002163024 -0.001291861 -0.005285779 0.002267777 -0.006288172 -0.000638174 0.001142694 0.005479698 -0.001226636 -0.005076814 -0.003070306 0.002098584 0.000280215 0.063420582 0.018491938 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -834.543170165071 -834.543209998403 -0.000039833332 -834.543208805347 0.000001193056 -834.543210389149 -0.000001583802 -834.543210420647 -0.000000031498 -834.543210444365 -0.000000023718 -834.543210445435 -0.000000001070 -834.543210445581 -0.000000000146 -834.543210445597 -0.000000000016 -834.543210445609 -0.000000000012 -834.543210446 10 8.307528252792e+02 -4.274587720030e+03 1.447573811947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V -18.852019 -18.782544 -18.769281 -18.769215 -14.107527 -14.021236 -10.043124 -10.032399 -10.032348 -9.977082 -9.937252 -9.937172 -9.933273 -9.924024 -9.919961 -9.916834 -9.908582 -1.058036 -0.986460 -0.974314 -0.961195 -0.860887 -0.857009 -0.778494 -0.737437 -0.705290 -0.675989 -0.652768 -0.617007 -0.584713 -0.579899 -0.554618 -0.503902 -0.492426 -0.476231 -0.468224 -0.455531 -0.437102 -0.421484 -0.418852 -0.412767 -0.400117 -0.395748 -0.390649 -0.384312 -0.383653 -0.369102 -0.368865 -0.351660 -0.349104 -0.337557 -0.319567 -0.315057 -0.292732 -0.285432 -0.263461 -0.247667 -0.243736 -0.243098 -0.221002 -0.193383 -0.094605 -0.075279 -0.034692 -0.029049 -0.009328 -0.003360 0.062593 0.073707 0.086467 0.089670 0.097744 0.106567 0.110703 0.124878 0.129772 0.130337 0.141778 0.145272 0.147617 0.164612 0.186030 0.199712 0.201356 0.209879 0.216060 0.222670 0.234351 0.237399 0.248597 0.249842 0.262343 0.266348 0.271445 0.294291 0.294721 0.306703 0.323084 0.333391 0.339887 0.342166 0.344009 0.348613 0.354882 0.362152 0.365499 0.372815 0.373689 0.378136 0.390784 0.394037 0.403312 0.407439 0.413205 0.422399 0.455155 0.456822 0.476419 0.486553 0.489375 0.489781 0.509588 0.514439 0.554812 0.570484 0.583700 0.591936 0.601558 0.605678 0.624760 0.639172 0.671142 0.676138 0.689766 0.692814 0.718599 0.752822 0.754162 0.757169 0.797578 0.802160 0.837651 0.867063 0.873507 0.879349 0.905734 0.916129 0.921493 0.931902 0.949251 0.973246 0.992785 0.993063 0.998483 1.025360 1.036974 1.058523 1.096501 1.121036 1.129738 1.158487 1.190308 1.206529 1.229251 1.308744 1.357754 1.385918 1.403364 1.474959 1.630662 1.666675 1.699977 1.746282 22.249382 22.333235 22.429846 22.490448 22.551105 22.564727 22.582285 22.630091 22.659925 22.684018 22.761496 31.410782 31.486694 41.506382 41.513681 41.529041 41.541488 29.115724 29.116816 29.117000 29.116997 22.044849 22.045866 15.955883 15.956998 15.957661 15.956747 15.956867 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2.742721 2.515056 2.002809 2.695739 2.068057 1.682844 2.469294 2.390977 2.777261 2.211081 2.513968 2.238471 2.513858 2.689011 2.461810 2.703311 2.614906 2.746483 2.585769 2.652202 2.636411 2.956908 2.946988 2.852965 2.859990 2.966358 2.937582 2.629219 2.888892 2.943029 2.945088 2.932411 3.059951 2.987047 2.634393 2.915606 2.619748 2.800357 2.698221 2.714876 2.779263 2.889099 2.932323 3.048282 3.698574 2.767342 3.382050 3.148949 5.134846 5.126674 5.153001 5.471948 57.412332 57.407414 57.407285 57.407216 57.401877 57.402836 57.404972 57.376027 57.395521 57.397273 57.380390 80.074520 80.071365 105.844971 105.843178 105.844823 105.840497 8.307528252792D+02 PT1666S 2017-08-27T02:03:55.000+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 22 23 24 25 26 27 O O O O N N C C C C C C C C C C C H H H H H H H H H H -0.175147 -0.166556 -0.166626 -0.236288 -0.050687 -0.699394 -0.518316 -0.517653 0.179103 0.176878 0.122432 0.190648 0.332418 -0.314927 -0.401686 -0.266759 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13260 0.85895 0.96752 0.95266 0.85696 1.22421 1.26433 0.15777 0.39610 0.42038 1.13255 0.85912 0.98113 0.84817 1.26569 1.07065 1.03424 0.39310 0.32892 0.26915 1.13255 0.85912 0.98113 0.84809 1.26345 1.02272 1.08440 0.39092 0.29476 0.30567 1.13251 0.85918 0.97118 0.86896 1.26065 1.06425 1.05855 0.41702 0.30343 0.33763 1.15940 0.83079 0.85057 0.67384 0.83449 1.10195 1.07064 0.12039 0.26952 0.20163 1.15905 0.83134 0.81632 0.76789 1.01864 1.03919 1.09395 0.25121 0.30837 0.39319 1.17422 0.81425 0.72577 0.65218 0.87933 0.92434 0.88942 0.13506 0.18307 0.12394 1.17422 0.81425 0.72578 0.65207 0.87824 0.90585 0.90905 0.13357 0.16183 0.14661 1.17459 0.81413 0.80013 0.22195 0.89000 0.76782 0.81032 0.10408 0.11437 0.08792 1.17459 0.81413 0.80011 0.22208 0.89134 0.78650 0.79040 0.10375 0.11085 0.09235 1.17420 0.81396 0.74185 0.47231 0.86128 0.90125 0.89012 -0.09295 0.02616 0.11731 1.17466 0.81374 0.80750 0.25930 0.89040 0.77848 0.76473 0.04519 0.10769 0.12809 1.17445 0.81393 0.76964 0.34727 0.94554 0.81211 0.79035 -0.11242 0.03503 0.08883 1.17441 0.81399 0.75695 0.56733 0.95357 0.84724 0.80054 0.07186 0.13918 0.16925 1.17432 0.81416 0.74692 0.52725 0.89631 0.88387 0.85516 0.08211 0.19010 0.21991 1.17436 0.81420 0.74914 0.52422 0.90518 0.87701 0.84160 -0.01971 0.18390 0.21263 1.17446 0.81412 0.76188 0.52001 0.94476 0.84519 0.79896 0.12795 0.06878 0.13250 0.50623 0.22547 0.50669 0.22618 0.50666 0.22603 0.50627 0.22565 0.51253 0.21686 0.51418 0.26233 0.51486 0.25057 0.51544 0.25542 0.47233 0.15294 0.49490 0.19569 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N C C C C C C C C C C C H H H H H H H H H H -0.231475 -0.182726 -0.182819 -0.273351 -0.113222 -0.679146 -0.501583 -0.501473 0.214685 0.213893 0.094506 0.230224 0.335264 -0.294303 -0.390095 -0.262538 -0.188621 0.268305 0.267133 0.267312 0.268079 0.270616 0.223487 0.234565 0.229145 0.374731 0.309406 0.00000 -1.92874679e-01 5.19738131e-01 -4.14193664e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4902 1.3210 -1.0528 1.7589 -59.6974 -98.2650 -105.4081 -3.0197 1.8044 -15.3384 28.0928 -10.4749 -17.6179 -3.0197 1.8044 -15.3384 31.7530 8.8811 -12.9573 -26.7118 13.9859 -12.9974 -21.8879 1.6931 -3.5146 6.7134 -3868.4201 -681.3196 -701.4239 -38.5619 37.9054 -20.2030 -43.2245 18.5681 -33.6509 -855.4498 -911.3907 -222.5028 -120.7922 32.5292 -17.1898 0 -834.5432104 3.766E-9 8.041E-5 20.8863199,-7.7878066,-13.0985134,-2.2450865,1.3415556,-11.4037354 C01 [X(C11H10N2O4)] -0.1928747 0.5197381 -0.4141937 @ -0.000144570 -0.000122834 0.000015203 -0.000011620 -0.000039574 0.000043959 -0.000033744 -0.000024427 -0.000034781 0.000066192 0.000033118 -0.000053623 0.000102026 -0.000086552 0.000176452 -0.000175947 -0.000007560 0.000004968 -0.000040885 -0.000082602 0.000004079 -0.000014909 0.000017049 0.000106479 0.000123692 0.000289076 -0.000056011 0.000088753 -0.000022430 -0.000192954 0.000263378 -0.000127995 0.000114793 -0.000160154 -0.000004149 0.000090159 -0.000029091 0.000180159 -0.000111934 -0.000088369 -0.000057570 0.000015756 -0.000098324 -0.000065916 0.000029894 0.000033611 0.000055632 0.000014738 0.000047671 0.000013119 -0.000037655 -0.000018538 -0.000012623 -0.000006656 -0.000003535 0.000003239 -0.000021223 -0.000007117 0.000011792 0.000004769 -0.000007935 -0.000010044 -0.000008798 0.000024268 0.000015703 -0.000021854 0.000018368 -0.000004164 0.000005622 0.000013025 -0.000005406 -0.000026305 0.000004017 0.000017805 0.000008744 0.000049666 -0.000001518 -0.000052557 0.000000072 0.000038673 -0.000011266 224.12869999999987 AuxInfo=1/0/N:16,17,14,15,7,8,11,13,9,10,12,6,5,2,3,4,1/E:(5,6)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:27OO1O1O1NNCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;;;s7;s2s5s7;s3s5s8;;s1s4s11;s6s11;s11;s13;s14;s15s16;s7;s7;s8;s8;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000124301 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.12869999999987 0 1 AuxInfo=1/0/N:16,17,14,15,7,8,11,13,9,10,12,6,5,2,3,4,1/E:(5,6)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:27OO1O1O1NNCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;;;s7;s2s5s7;s3s5s8;;s1s4s11;s6s11;s11;s13;s14;s15s16;s7;s7;s8;s8;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-530.inp" -scrdir="/scratch/" chk=000124301-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000124301 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000272 0.000082 0.049120 0.015936 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.444313e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1161.7178566635 190 448 190 61 61 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.12869999999987 AuxInfo=1/0/N:16,17,14,15,7,8,11,13,9,10,12,6,5,2,3,4,1/E:(5,6)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:27OO1O1O1NNCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;;;s7;s2s5s7;s3s5s8;;s1s4s11;s6s11;s11;s13;s14;s15s16;s7;s7;s8;s8;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.899217 0.000000 2.898281 4.715077 0.000000 2.363555 3.592091 3.617934 0.000000 1.415858 2.373412 2.373358 2.632906 0.000000 4.333742 5.797076 5.825113 2.714608 5.157464 0.000000 3.718084 2.510988 3.691382 4.209928 2.351989 6.894883 0.000000 3.717834 3.691655 2.510866 4.220255 2.352007 6.905653 1.553018 0.000000 2.479640 1.245926 3.597454 3.255291 1.421482 5.796842 1.532924 2.470154 0.000000 2.479139 3.597476 1.245967 3.270556 1.421469 5.811817 2.469873 1.532780 2.415522 0.000000 2.413864 4.567213 4.566689 2.447936 3.673861 2.466949 5.849951 5.851043 4.537963 4.538003 0.000000 1.471373 3.500001 3.509325 1.254792 2.389853 2.876919 4.467445 4.471507 3.256679 3.262219 1.456491 0.000000 3.765007 5.606934 5.618610 2.959039 4.885568 1.378053 6.911059 6.916205 5.653053 5.659431 1.446634 2.500606 0.000000 2.732983 5.017187 4.996284 3.708176 4.147877 3.755919 6.417356 6.412046 5.048629 5.038087 1.428216 2.515256 2.485936 0.000000 4.878281 6.776693 6.781203 4.384296 6.127239 2.436161 8.234171 8.237053 6.913400 6.916036 2.467997 3.797438 1.431426 2.828067 0.000000 4.131393 6.287089 6.264761 4.904174 5.546840 4.247380 7.808408 7.802524 6.416186 6.405072 2.463043 3.798751 2.869420 1.399682 2.458717 0.000000 5.018263 7.059374 7.049343 5.163954 6.393251 3.716545 8.613760 8.611860 7.228375 7.223581 2.832300 4.288728 2.463320 2.435232 1.400206 1.424332 0.000000 4.397873 2.835963 4.401993 4.338951 3.102600 6.952257 1.103048 2.227175 2.152338 3.231181 6.273677 4.857607 7.167905 7.017401 8.539811 8.394273 9.065947 0.000000 4.386777 2.850001 4.421262 5.205163 3.095692 7.855921 1.103279 2.229597 2.158021 3.241650 6.631865 5.322971 7.774474 7.033968 9.044483 8.402696 9.311576 1.776521 0.000000 4.381728 4.415226 2.851885 5.215998 3.091562 7.868227 2.229054 1.103347 3.236843 2.157581 6.629274 5.324710 7.778155 7.021387 9.044719 8.389038 9.304239 2.998531 2.416331 0.000000 4.402321 4.408526 2.834367 4.360978 3.106796 6.975511 2.227492 1.102951 3.236465 2.152881 6.281199 4.869380 7.182005 7.015134 8.550435 8.391128 9.069034 2.411060 2.995416 1.776504 0.000000 2.317658 4.617391 4.582834 3.975507 3.676789 4.633892 5.916835 5.907187 4.584989 4.567111 2.172569 2.721061 3.467226 1.092993 3.920977 2.168880 3.433376 6.646573 6.410859 6.391442 6.637816 0.000000 5.870381 7.636872 7.647665 5.068945 7.055300 2.664798 9.082726 9.087785 7.797511 7.803363 3.461367 4.679149 2.183313 3.924557 1.096503 3.452117 2.170052 9.300341 9.935260 9.938974 9.314509 5.017479 0.000000 4.751354 6.858786 6.826826 5.853776 6.150174 5.341050 8.394670 8.385489 7.008435 6.992402 3.455361 4.682919 3.963138 2.169804 3.446695 1.093747 2.190979 9.066586 8.885950 8.866870 9.058310 2.508133 4.351502 0.000000 6.081604 8.084666 8.072388 6.242381 7.468616 4.593022 9.694301 9.691638 8.295367 8.289444 3.928338 5.384752 3.450427 3.427506 2.159068 2.185886 1.096041 10.152615 10.370956 10.362366 10.154543 4.340496 2.487891 2.520808 0.000000 3.959515 5.198681 5.234090 1.938143 4.538229 1.024272 6.081162 6.094569 5.104212 5.123379 2.657520 2.503914 2.078850 4.073638 3.359946 4.836854 4.537757 6.060523 7.083462 7.099511 6.088092 4.777497 3.684898 5.917462 5.488131 0.000000 5.349492 6.714611 6.746048 3.654148 6.158041 1.016739 7.822371 7.834514 6.756996 6.773641 3.386698 3.893623 2.083796 4.567692 2.634747 4.831810 4.027838 7.807770 8.798631 8.813294 7.833379 5.518369 2.424585 5.908240 4.727754 1.773698 0.000000 C11H10N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.12869999999987 AuxInfo=1/0/N:16,17,14,15,7,8,11,13,9,10,12,6,5,2,3,4,1/E:(5,6)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:27OO1O1O1NNCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;;;s7;s2s5s7;s3s5s8;;s1s4s11;s6s11;s11;s13;s14;s15s16;s7;s7;s8;s8;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0392719 0.2500077 0.2474211 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= 7503 NPrTT= 39168 LenC2= 6686 LenP2D= 22228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.61D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -834.117416042267 -834.018698276736 0.098717765530 -834.200196411640 -0.181498134903 -831.274109932180 2.926086479459 -834.309850527610 -3.035740595430 -834.470217945949 -0.160367418339 -834.531305033611 -0.061087087662 -834.541396556521 -0.010091522910 -834.542980027563 -0.001583471042 -834.543149117818 -0.000169090255 -834.543170334125 -0.000021216307 -834.543174734888 -0.000004400763 -834.543189901057 -0.000015166169 -834.543188668857 0.000001232200 -834.543190336488 -0.000001667631 -834.543190318761 0.000000017727 -834.543190370414 -0.000000051652 -834.543190373242 -0.000000002829 -834.543190373472 -0.000000000230 -834.543190373440 0.000000000032 -834.543190373434 0.000000000006 -834.543190373 21 8.307528856453e+02 -4.274587905834e+03 1.447573973152e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121608. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.37D-15 1.19D-09 XBig12= 4.32D+02 1.30D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.37D-15 1.19D-09 XBig12= 1.35D+02 2.85D+00. 81 vectors produced by pass 2 Test12= 9.37D-15 1.19D-09 XBig12= 5.63D-01 1.12D-01. 81 vectors produced by pass 3 Test12= 9.37D-15 1.19D-09 XBig12= 5.19D-04 3.08D-03. 68 vectors produced by pass 4 Test12= 9.37D-15 1.19D-09 XBig12= 1.38D-07 4.27D-05. 12 vectors produced by pass 5 Test12= 9.37D-15 1.19D-09 XBig12= 1.20D-11 4.53D-07. 3 vectors produced by pass 6 Test12= 9.37D-15 1.19D-09 XBig12= 1.63D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 407 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.544 8.636 137.463 -0.635 -1.704 104.683 352.746 23.708 308.987 -1.681 -5.086 212.935 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1447.200S 2017-08-27T02:10:16.000+02:00 -18.85201 -18.78252 -18.76928 -18.76922 -14.10754 -14.02124 -10.04310 -10.03241 -10.03235 -9.97708 -9.93726 -9.93717 -9.93327 -9.92402 -9.91996 -9.91683 -9.90858 -1.05804 -0.98646 -0.97432 -0.96119 -0.86089 -0.85701 -0.77849 -0.73744 -0.70529 -0.67598 -0.65277 -0.61700 -0.58472 -0.57989 -0.55462 -0.50390 -0.49243 -0.47623 -0.46822 -0.45553 -0.43710 -0.42148 -0.41885 -0.41277 -0.40011 -0.39574 -0.39064 -0.38431 -0.38365 -0.36911 -0.36887 -0.35166 -0.34910 -0.33755 -0.31956 -0.31506 -0.29273 -0.28543 -0.26346 -0.24766 -0.24374 -0.24309 -0.22100 -0.19338 -0.09460 -0.07528 -0.03469 -0.02906 -0.00933 -0.00335 0.06259 0.07370 0.08647 0.08968 0.09775 0.10657 0.11071 0.12488 0.12979 0.13034 0.14178 0.14528 0.14762 0.16461 0.18606 0.19974 0.20136 0.20990 0.21607 0.22267 0.23435 0.23737 0.24854 0.24986 0.26235 0.26635 0.27145 0.29431 0.29481 0.30672 0.32310 0.33340 0.33989 0.34218 0.34403 0.34860 0.35493 0.36215 0.36546 0.37279 0.37372 0.37815 0.39072 0.39406 0.40334 0.40746 0.41317 0.42242 0.45516 0.45683 0.47641 0.48656 0.48936 0.48979 0.50960 0.51444 0.55484 0.57049 0.58369 0.59192 0.60155 0.60567 0.62477 0.63915 0.67116 0.67612 0.68977 0.69282 0.71863 0.75280 0.75416 0.75718 0.79757 0.80218 0.83764 0.86707 0.87349 0.87933 0.90575 0.91614 0.92149 0.93191 0.94925 0.97324 0.99278 0.99305 0.99847 1.02537 1.03698 1.05854 1.09651 1.12105 1.12974 1.15848 1.19032 1.20653 1.22928 1.30876 1.35780 1.38594 1.40337 1.47496 1.63066 1.66668 1.70002 1.74628 22.24939 22.33323 22.42984 22.49046 22.55110 22.56473 22.58229 22.63009 22.65993 22.68402 22.76150 31.41077 31.48669 41.50639 41.51368 41.52904 41.54150 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N C C C C C C C C C C C H H H H H H H H H H -0.231519 -0.182812 -0.182784 -0.273504 -0.113314 -0.679190 -0.501590 -0.501396 0.214904 0.213692 0.094456 0.230510 0.335354 -0.294273 -0.390117 -0.262529 -0.188656 0.268290 0.267139 0.267307 0.268073 0.270603 0.223476 0.234566 0.229158 0.374748 0.309408 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 17 O O O O N N C C C C C C C C C C C -0.231519 -0.182812 -0.182784 -0.273504 -0.113314 0.004966 0.033839 0.033984 0.214904 0.213692 0.094456 0.230510 0.335354 -0.023671 -0.166641 -0.027964 0.040501 0.00000 -1.93810107e-01 6.62227100e-01 -5.15669741e-02 2.11543678e+02 8.63637202e+00 1.37463379e+02 -6.35127342e-01 -1.70399260e+00 1.04682919e+02 -8.3049 -1.6743 0.0008 0.0008 0.0009 9.1280 23.2606 32.5348 59.2409 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2157 32.4556 59.2246 67.1168 80.6151 105.2690 143.4743 158.0135 229.8574 255.9646 297.0233 356.8710 372.9789 413.0048 423.5030 458.2969 483.3722 518.5390 533.5796 546.8613 548.7157 557.9061 579.6345 634.0217 650.4441 661.4792 689.3861 702.9331 754.9689 758.6024 770.3682 817.5970 830.0172 856.0622 931.7175 963.7335 986.9375 995.8817 1005.8638 1015.5841 1020.6063 1040.7414 1055.5887 1145.7391 1155.7827 1169.6132 1179.1216 1209.3203 1224.3602 1253.1510 1289.8781 1292.5400 1299.4972 1334.0292 1407.4242 1436.4319 1452.5134 1453.0166 1491.7836 1561.4058 1596.0007 1634.2892 1661.5519 1663.3763 1717.5765 3028.9853 3038.1013 3083.6286 3101.0324 3124.7622 3145.9637 3163.5261 3184.9812 3451.0904 3654.5158 5.3974 7.5249 4.6305 2.3717 4.0009 7.9957 5.8975 7.0944 4.4786 6.9793 11.7767 8.3420 8.0225 7.0721 3.0720 3.5947 1.1861 3.0086 3.5436 4.0505 4.4420 3.9579 11.3195 6.2240 7.2982 4.8793 1.1552 6.7561 2.6573 12.2499 1.5617 1.4964 5.5257 1.5125 7.3668 1.3657 1.3361 3.1071 2.1766 5.6268 2.1348 5.5390 1.7254 1.1952 1.3133 11.6923 1.0597 1.1101 3.3136 3.1431 1.8022 1.4877 2.7474 1.8844 6.5073 1.0738 2.3763 1.1801 2.7027 3.7158 3.1111 2.8834 3.5395 12.5069 12.5552 1.0593 1.0629 1.1038 1.1020 1.0868 1.0925 1.0932 1.0982 1.0528 1.0976 0.0017 0.0047 0.0096 0.0063 0.0153 0.0522 0.0715 0.1044 0.1394 0.2694 0.6121 0.6260 0.6575 0.7107 0.3246 0.4448 0.1633 0.4766 0.5944 0.7137 0.7880 0.7258 2.2407 1.4741 1.8192 1.2579 0.3235 1.9669 0.8924 4.1535 0.5461 0.5894 2.2429 0.6531 3.7679 0.7473 0.7668 1.8156 1.2975 3.4193 1.3101 3.5348 1.1328 0.9244 1.0337 9.4240 0.8680 0.9565 2.9266 2.9082 1.7666 1.4643 2.7335 1.9758 7.5945 1.3054 2.9538 1.4679 3.5437 5.3375 4.6691 4.5375 5.7573 20.3884 21.8226 5.7259 5.7805 6.1838 6.2436 6.2524 6.3706 6.4459 6.5634 7.3877 8.6371 0.6644 3.5342 4.5280 0.0986 0.0172 10.3636 0.2232 0.0161 3.3856 9.9569 0.1223 4.1397 18.1675 1.4207 13.1227 5.6236 101.5231 23.2569 0.3077 3.1270 1.8658 0.1679 29.5432 50.6359 0.2042 6.5825 137.1630 26.3831 75.6990 104.8788 22.7010 11.0954 24.7991 3.0777 211.2192 0.9948 0.3019 132.8473 0.1016 3.8720 8.8290 94.2283 10.4268 1.1516 12.8118 231.8228 28.9116 0.0251 31.3800 243.2972 35.4120 1.7068 59.7449 14.3341 12.3867 0.6529 7.0109 24.6815 74.0112 137.5144 168.3671 221.2456 169.2135 594.3048 0.5809 12.4854 2.8519 0.0074 6.5935 6.8904 21.1552 14.9448 7.8690 87.9416 59.7851 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.01 0.06 0.11 -0.21 0.05 -0.10 0.22 0.02 0.00 0.00 -0.07 0.00 0.01 0.04 0.00 -0.02 -0.25 0.05 -0.12 0.01 -0.04 0.10 -0.01 0.06 -0.12 0.03 -0.05 0.12 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.12 0.00 0.01 0.16 0.00 -0.01 -0.11 0.00 0.01 0.17 0.00 0.00 0.03 0.13 -0.19 0.15 0.04 -0.24 -0.14 -0.04 0.19 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