Gaussian 09 GINC-KIMIK2073 CBGUSER 000013295 EM64L-G09RevD.01 21-Apr-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 242.16539999999986 0 1 AuxInfo=1/0/N:19,13,9,15,16,17,18,11,10,8,12,5,6,7,14,4,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1/rA:30OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s6;s7;s2s11;s9s12;s1s3s10;s8;s8;s4s15;s4s16;s2;s9;s10;s11;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16762.inp" -scrdir="/scratch/" chk=000013295.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000013295 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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 R29 R30 R31 R32 1 1 2 2 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 15 15 16 16 17 18 19 19 19 7 14 12 19 14 17 18 6 7 9 8 10 11 15 16 13 20 14 21 12 22 13 23 17 24 18 25 26 27 28 29 30 1.4078 1.3862 1.3604 1.427 1.2261 1.3521 1.3519 1.4708 1.3939 1.4012 1.4598 1.3432 1.3954 1.3877 1.3878 1.399 1.0871 1.4742 1.0876 1.3916 1.0845 1.3944 1.0869 1.3856 1.0851 1.3856 1.0851 1.0851 1.085 1.0954 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 7 12 17 6 6 7 5 5 8 1 1 5 6 6 15 5 5 13 6 6 14 7 7 12 2 2 11 9 9 12 1 1 3 8 8 17 8 8 18 4 4 15 4 4 16 2 2 2 28 28 29 1 2 4 5 5 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 17 17 17 18 18 18 19 19 19 19 19 19 14 19 18 7 9 9 8 10 10 5 11 11 15 16 16 13 20 20 14 21 21 12 22 22 11 13 13 12 23 23 3 10 10 17 24 24 18 25 25 15 26 26 16 27 27 28 29 30 29 30 30 121.3829 117.0934 116.3699 119.2223 122.8166 117.9611 126.1147 118.2598 115.6255 121.0399 116.845 122.1151 119.9274 119.9406 120.132 120.5557 121.2202 118.224 123.2449 121.5917 115.1634 119.1963 117.0348 123.7689 120.1046 120.0569 119.8386 120.3332 119.4575 120.2093 121.982 116.8501 121.1678 117.7147 122.0464 120.2389 117.7069 122.0504 120.2427 124.0334 115.1722 120.7943 124.043 115.1765 120.7805 111.5442 111.5495 107.1731 112.2564 106.9822 106.984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D66 D67 D68 D69 14 14 7 7 19 19 12 12 12 18 18 17 17 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 1 1 5 5 6 6 16 16 6 6 15 15 5 5 20 20 6 6 21 21 7 7 22 22 2 2 11 11 8 8 24 24 8 8 25 25 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 7 7 14 14 12 12 19 19 19 17 17 18 18 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 5 11 3 10 11 13 28 29 30 15 26 16 27 8 10 8 10 1 11 1 11 13 20 13 20 15 16 15 16 14 21 14 21 12 22 12 22 17 24 17 24 18 25 18 25 12 23 12 23 1 3 1 3 2 13 2 13 9 23 9 23 4 26 4 26 4 27 4 27 0.0387 179.987 179.9691 0.0516 -0.0302 179.9957 63.2201 -63.2009 -179.9929 -0.0119 -179.979 0.0047 179.9787 -179.9668 0.0241 0.0696 -179.9395 -0.0789 179.9756 179.8865 -0.059 -179.9627 -0.0072 0.0732 -179.9712 90.0 -90.03 -89.9912 89.9788 0.0702 -179.9965 -179.9379 -0.0046 -179.9535 0.0653 -0.0058 -179.987 179.9554 -0.0967 -0.0145 179.9334 -179.9618 0.0946 0.0081 -179.9355 -0.0237 179.9546 -179.9805 -0.0023 -0.1088 179.973 179.954 0.0358 -179.9168 0.0573 0.063 -179.9628 179.9312 -0.0469 -0.043 179.979 0.017 179.9823 -179.9319 0.0335 -0.0031 -179.9757 179.9415 -0.031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 180 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8223 LenP2D= 27290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.64D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01294 0.01334 0.01400 0.01626 0.01755 0.01833 0.01892 0.01951 0.02038 0.02061 0.02088 0.02117 0.02131 0.02171 0.02176 0.02189 0.02215 0.02262 0.02264 0.02270 0.02279 0.02293 0.02295 0.02319 0.02446 0.09650 0.10166 0.10742 0.14902 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16013 0.16047 0.16240 0.16602 0.21186 0.22000 0.22458 0.22952 0.23674 0.23913 0.24058 0.24733 0.25000 0.25004 0.25070 0.25152 0.29432 0.30920 0.33930 0.34202 0.34250 0.34467 0.35102 0.35156 0.35194 0.35389 0.35389 0.35401 0.35447 0.35652 0.36102 0.37807 0.40782 0.41659 0.43290 0.43359 0.43596 0.45376 0.45666 0.45891 0.46521 0.47404 0.47801 0.50463 0.53553 0.53955 0.56901 0.61921 0.87801 RFO step: Lambda=-5.66292877D-06. 1 2 3 0.00230599 0.00000675 0.00000000 0.00000622 0.00000315 0.00000315 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 R29 R30 R31 R32 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 A47 A48 A49 A50 A51 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 D66 D67 D68 D69 2.64038 2.76424 2.63200 2.78019 2.35329 2.58225 2.58225 2.74865 2.69769 2.69973 2.83325 2.61464 2.66336 2.67865 2.67864 2.63794 2.06858 2.75384 2.06487 2.66843 2.06376 2.69783 2.06560 2.67127 2.06848 2.67127 2.06848 2.07055 2.07055 2.09028 2.09028 2.07646 2.12277 2.05657 2.03832 2.06275 2.17027 2.05016 2.09422 2.09571 2.09325 2.12105 2.02628 2.13586 2.11361 2.11356 2.05601 2.11563 2.07668 2.09088 2.15035 2.11563 2.01720 2.06728 2.06681 2.14909 2.17022 2.00703 2.10594 2.09151 2.12644 2.06524 2.03788 2.01374 2.23154 2.07823 2.10590 2.09904 2.07822 2.10589 2.09905 2.15778 2.02046 2.10493 2.15779 2.02046 2.10493 1.93646 1.93647 1.83196 1.91852 1.91943 1.91943 0.00131 -3.14009 -3.13705 -0.00310 0.00006 -3.14158 1.06904 -1.06902 -3.14159 -0.00078 3.13863 0.00074 -3.13862 3.14057 -0.00071 -0.00043 3.14147 0.00069 -3.14111 -3.14146 -0.00006 3.14118 -0.00037 0.00017 -3.14138 1.57201 -1.57526 -1.56990 1.56602 -0.00129 3.14065 3.14062 -0.00063 3.14134 -0.00014 -0.00007 -3.14154 3.13036 -0.00481 -0.00574 -3.14091 -3.13039 0.00483 0.00571 3.14093 -0.00015 3.14153 3.14140 -0.00010 0.00311 3.13607 -3.13881 -0.00585 -3.14156 0.00009 -0.00009 3.14156 -3.14153 -0.00003 0.00002 3.14152 0.00340 -3.13591 3.13859 -0.00072 -0.00332 3.13594 -3.13857 0.00069 -0.00007 0.00039 -0.00028 -0.00060 -0.00040 0.00012 0.00011 0.00000 0.00005 -0.00005 0.00017 0.00039 0.00006 0.00018 0.00019 0.00026 0.00002 0.00029 0.00007 0.00029 0.00010 -0.00005 0.00004 0.00025 0.00003 0.00025 0.00003 0.00006 0.00006 0.00007 0.00007 0.00012 -0.00002 0.00018 0.00005 0.00011 -0.00020 0.00009 0.00024 -0.00014 -0.00010 0.00011 0.00001 -0.00011 -0.00001 0.00003 -0.00003 0.00002 0.00008 -0.00010 0.00006 0.00008 -0.00014 0.00010 -0.00009 -0.00001 -0.00002 0.00009 -0.00007 -0.00003 -0.00013 0.00016 0.00002 -0.00012 0.00010 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00008 0.00008 0.00003 -0.00002 -0.00008 -0.00008 -0.00005 -0.00007 -0.00023 0.00015 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00001 -0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00009 0.00008 0.00008 0.00006 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00018 0.00025 -0.00016 0.00027 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00073 0.00249 0.00042 0.00122 -0.00025 -0.00015 -0.00015 -0.00032 0.00021 0.00023 -0.00026 -0.00032 0.00016 -0.00031 -0.00031 -0.00066 -0.00006 -0.00127 -0.00019 -0.00062 -0.00027 0.00015 -0.00008 -0.00046 -0.00015 -0.00046 -0.00015 -0.00010 -0.00011 -0.00020 -0.00020 -0.00040 0.00002 -0.00094 -0.00004 -0.00042 0.00036 0.00006 -0.00046 0.00074 -0.00028 0.00006 0.00012 -0.00018 -0.00007 -0.00005 0.00012 -0.00006 -0.00038 0.00044 0.00012 -0.00104 0.00092 -0.00010 0.00006 0.00004 0.00031 -0.00061 0.00030 -0.00003 0.00079 -0.00076 -0.00092 -0.00052 0.00145 -0.00006 0.00007 -0.00001 -0.00006 0.00007 -0.00001 0.00002 0.00008 -0.00010 0.00002 0.00008 -0.00009 -0.00043 -0.00043 -0.00105 0.00052 0.00067 0.00067 -0.00064 -0.00071 -0.00208 0.00140 0.00002 0.00002 0.00005 -0.00003 0.00001 -0.00047 -0.00027 0.00049 0.00025 0.00045 0.00031 0.00020 0.00006 -0.00026 -0.00018 -0.00003 0.00005 0.00015 0.00015 -0.00010 -0.00010 -0.00039 0.00042 -0.00025 0.00056 0.00055 0.00042 0.00040 0.00028 0.00009 0.00006 0.00002 -0.00001 0.00096 0.00088 0.00018 0.00011 -0.00094 -0.00087 -0.00017 -0.00009 0.00007 0.00002 0.00008 0.00002 -0.00136 0.00255 -0.00125 0.00267 -0.00005 -0.00005 -0.00002 -0.00002 0.00001 0.00006 0.00000 0.00006 0.00015 -0.00007 0.00022 0.00001 -0.00018 0.00007 -0.00025 0.00000 -0.00054 0.00165 -0.00080 -0.00180 -0.00122 0.00015 0.00014 0.00008 -0.00037 -0.00052 0.00027 0.00084 0.00033 0.00026 0.00026 0.00104 0.00000 0.00140 0.00037 0.00066 0.00039 -0.00033 0.00012 0.00059 0.00008 0.00060 0.00008 0.00012 0.00013 0.00004 0.00004 0.00070 -0.00010 0.00183 0.00022 0.00062 -0.00135 0.00072 0.00234 -0.00096 -0.00138 0.00056 0.00035 -0.00091 -0.00009 -0.00004 0.00012 -0.00010 0.00104 -0.00094 0.00079 0.00050 -0.00129 0.00088 -0.00124 0.00037 -0.00042 0.00102 -0.00060 0.00001 -0.00150 0.00149 0.00052 -0.00092 0.00046 -0.00006 0.00013 -0.00007 -0.00006 0.00013 -0.00006 -0.00010 -0.00025 0.00035 -0.00011 -0.00024 0.00035 0.00055 0.00055 0.00141 0.00044 -0.00149 -0.00150 -0.00152 -0.00178 -0.00524 0.00364 -0.00005 0.00004 0.00064 -0.00069 -0.00002 0.00054 0.00036 -0.00052 -0.00037 0.00131 0.00092 0.00064 0.00025 -0.00087 -0.00059 -0.00025 0.00003 0.00053 0.00045 -0.00013 -0.00021 -0.00015 -0.00170 0.00024 -0.00131 0.00145 0.00111 0.00106 0.00072 0.00034 0.00023 0.00007 -0.00003 -0.00184 -0.00164 -0.00034 -0.00014 0.00185 0.00165 0.00035 0.00016 0.00013 0.00003 0.00021 0.00011 -0.00364 0.00640 -0.00332 0.00673 0.00002 -0.00007 0.00013 0.00004 -0.00012 -0.00002 -0.00003 0.00007 -0.00011 0.00008 -0.00031 -0.00012 0.00009 -0.00007 0.00028 0.00012 -0.00127 0.00414 -0.00038 -0.00057 -0.00147 0.00000 0.00000 -0.00024 -0.00016 -0.00029 0.00001 0.00052 0.00049 -0.00006 -0.00005 0.00038 -0.00006 0.00014 0.00018 0.00004 0.00012 -0.00017 0.00004 0.00013 -0.00007 0.00013 -0.00007 0.00002 0.00002 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-0.00009 -0.00011 -0.00009 0.00000 0.00003 0.00012 2.63911 2.76838 2.63163 2.77961 2.35182 2.58225 2.58224 2.74841 2.69753 2.69945 2.83326 2.61516 2.66385 2.67860 2.67859 2.63832 2.06852 2.75397 2.06505 2.66847 2.06388 2.69765 2.06564 2.67140 2.06841 2.67140 2.06840 2.07057 2.07057 2.09012 2.09012 2.07676 2.12269 2.05746 2.03850 2.06295 2.16929 2.05095 2.09611 2.09549 2.09159 2.12167 2.02675 2.13477 2.11345 2.11347 2.05625 2.11547 2.07734 2.09038 2.15128 2.11508 2.01682 2.06806 2.06563 2.14949 2.17011 2.00744 2.10563 2.09149 2.12573 2.06597 2.03746 2.01229 2.23343 2.07811 2.10609 2.09897 2.07811 2.10608 2.09898 2.15770 2.02030 2.10519 2.15770 2.02029 2.10519 1.93659 1.93659 1.83231 1.91949 1.91861 1.91861 -0.00084 3.14060 3.13883 0.00194 0.00003 -3.14152 1.06973 -1.06974 3.14159 -0.00072 3.13872 0.00071 -3.13875 -3.14086 0.00052 0.00041 -3.14140 -0.00044 3.14131 3.14145 0.00002 -3.14132 0.00023 -0.00005 3.14150 1.57147 -1.57654 -1.56991 1.56527 0.00071 -3.14099 -3.14110 0.00038 -3.14142 0.00016 0.00002 -3.14159 3.12948 -0.00556 -0.00590 -3.14095 -3.12949 0.00561 0.00589 3.14100 0.00005 3.14158 -3.14150 0.00003 -0.00189 -3.13816 3.13981 0.00355 -3.14158 -0.00003 0.00003 3.14158 3.14155 0.00001 -0.00001 -3.14154 0.00343 -3.13590 3.13850 -0.00083 -0.00341 3.13594 -3.13854 0.00081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000602 0.000119 0.008591 0.002308 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.061918e-05 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 R29 R30 R31 R32 1 1 2 2 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 15 15 16 16 17 18 19 19 19 7 14 12 19 14 17 18 6 7 9 8 10 11 15 16 13 20 14 21 12 22 13 23 17 24 18 25 26 27 28 29 30 1.3972 1.4628 1.3928 1.4712 1.2453 1.3665 1.3665 1.4545 1.4276 1.4286 1.4993 1.3836 1.4094 1.4175 1.4175 1.3959 1.0946 1.4573 1.0927 1.4121 1.0921 1.4276 1.0931 1.4136 1.0946 1.4136 1.0946 1.0957 1.0957 1.1061 1.1061 1.0988 -DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 7 12 17 6 6 7 5 5 8 1 1 5 6 6 15 5 5 13 6 6 14 7 7 12 2 2 11 9 9 12 1 1 3 8 8 17 8 8 18 4 4 15 4 4 16 2 2 2 28 28 29 1 2 4 5 5 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 17 17 17 18 18 18 19 19 19 19 19 19 14 19 18 7 9 9 8 10 10 5 11 11 15 16 16 13 20 20 14 21 21 12 22 22 11 13 13 12 23 23 3 10 10 17 24 24 18 25 25 15 26 26 16 27 27 28 29 30 29 30 30 121.6256 117.8327 116.7871 118.1871 124.3473 117.4655 119.9902 120.0751 119.9346 121.5271 116.097 122.3759 121.1007 121.0981 117.8005 121.2165 118.9851 119.7984 123.2062 121.2165 115.5773 118.4463 118.4198 123.1339 124.3443 114.9944 120.6613 119.8344 121.8361 118.3294 116.762 115.3786 127.8577 119.0738 120.6589 120.2663 119.0734 120.6587 120.2668 123.6319 115.7641 120.6039 123.6324 115.7637 120.6038 110.9512 110.9514 104.9634 109.9233 109.9755 109.9755 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 14 14 7 7 19 19 12 12 12 18 18 17 17 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 1 1 5 5 6 6 16 16 6 6 15 15 5 5 20 20 6 6 21 21 7 7 22 22 2 2 11 11 8 8 24 24 8 8 25 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 7 7 14 14 12 12 19 19 19 17 17 18 18 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 5 11 3 10 11 13 28 29 30 15 26 16 27 8 10 8 10 1 11 1 11 13 20 13 20 15 16 15 16 14 21 14 21 12 22 12 22 17 24 17 24 18 25 18 25 12 23 12 23 1 3 1 3 2 13 2 13 9 23 9 23 4 26 4 26 4 27 4 0.0752 180.086 180.2603 -0.1774 0.0035 -179.9993 61.2512 -61.2504 180.0004 -0.0446 179.8302 0.0425 -179.8299 -180.0587 -0.0409 -0.0248 -180.0069 0.0394 180.0279 180.0078 -0.0037 -180.0237 -0.0213 0.01 180.0124 90.0693 -90.2556 -89.9486 89.7265 -0.0737 -180.0538 -180.0559 -0.0359 -180.0146 -0.0079 -0.0037 -179.997 179.3564 -0.2755 -0.3291 -179.9611 -179.3583 0.2766 0.3273 179.9621 -0.0088 179.9967 -180.0112 -0.0058 0.1784 -180.3166 180.1595 -0.3354 -179.9978 0.0052 -0.0049 179.9981 180.0037 -0.0015 0.001 -180.0043 0.1945 -179.6745 179.8279 -0.0411 -0.1904 179.6761 -179.8268 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 242.16539999999986 AuxInfo=1/0/N:19,13,9,15,16,17,18,11,10,8,12,5,6,7,14,4,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1/rA:30OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s6;s7;s2s11;s9s12;s1s3s10;s8;s8;s4s15;s4s16;s2;s9;s10;s11;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.772757 0.000000 2.285872 7.058626 0.000000 7.081043 8.904277 7.237736 0.000000 2.438991 4.175911 4.074471 5.252934 0.000000 2.838929 5.645963 3.579745 4.249536 1.470803 0.000000 1.407825 3.650256 3.562554 6.580183 1.393904 2.471438 0.000000 4.294537 6.639692 4.726290 2.789756 2.612503 1.459780 3.848388 0.000000 3.699050 3.664563 5.474163 5.245322 1.401172 2.521964 2.395361 3.090570 0.000000 2.437375 6.363371 2.355365 4.979565 2.416215 1.343172 2.787459 2.372985 3.713121 0.000000 2.388205 2.384598 4.674074 7.673468 2.440976 3.771341 1.395444 5.048704 2.793278 4.182214 0.000000 3.667324 1.360431 5.928403 7.657535 2.815486 4.285579 2.403782 5.303212 2.423158 5.036263 1.391558 0.000000 4.172975 2.386483 6.259485 6.554409 2.431747 3.797684 2.766060 4.488801 1.398960 4.847344 2.410731 1.394383 0.000000 1.386168 6.041200 1.226114 6.446624 2.848445 2.479637 2.436374 3.773813 4.248059 1.474237 3.676137 4.837577 5.064201 0.000000 5.128792 7.266611 5.458390 2.417616 3.460126 2.465343 4.676730 1.387690 3.742313 3.222097 5.810850 5.973716 5.079678 4.584640 0.000000 5.128917 7.268360 5.457725 2.417603 3.460575 2.465560 4.677493 1.387753 3.741989 3.222221 5.811854 5.974786 5.080030 4.584114 2.405201 0.000000 6.471607 8.373844 6.674639 1.352062 4.703800 3.718656 5.988052 2.373588 4.771344 4.442824 7.084152 7.118722 6.080382 5.866977 1.385574 2.728850 0.000000 6.471703 8.375218 6.674167 1.351896 4.704065 3.718768 5.988591 2.373569 4.771010 4.442929 7.084895 7.119510 6.080571 5.866609 2.728728 1.385604 2.297701 0.000000 4.897839 1.427017 7.115073 10.023116 4.992922 6.414764 4.104559 7.579409 4.800376 6.890392 2.709151 2.378131 3.670739 6.267452 8.252344 8.254395 9.449725 9.451377 0.000000 4.603728 4.523830 6.141320 4.447495 2.173496 2.778693 3.394740 2.790756 1.087091 4.105532 3.879834 3.394330 2.139459 4.931152 3.280626 3.279408 4.069454 4.068397 5.760371 0.000000 3.391327 7.445944 2.572073 4.743591 3.427160 2.125453 3.873139 2.573946 4.635996 1.087604 5.266847 6.112859 5.850682 2.172505 3.249691 3.249630 4.276078 4.276080 7.973625 4.863196 0.000000 2.540735 2.690854 4.712120 8.646728 3.394346 4.592492 2.121097 5.954385 3.875907 4.751993 1.084474 2.188647 3.417982 3.926346 6.722975 6.724139 8.034610 8.035508 2.408153 4.962864 5.802437 0.000000 5.259861 2.633448 7.331798 6.846975 3.411095 4.671777 3.852923 5.133725 2.152664 5.815007 3.397501 2.156568 1.086899 6.128269 5.607318 5.607563 6.440204 6.440298 4.051100 2.447607 6.775383 4.328626 0.000000 4.970939 7.109863 5.339424 3.385902 3.517326 2.713797 4.567164 2.168181 3.862166 3.328625 5.643857 5.856224 5.081722 4.497761 1.085081 3.401512 2.147446 3.813087 8.026021 3.573029 3.444057 6.496385 5.646112 0.000000 4.971218 7.113133 5.338229 3.385842 3.518169 2.714184 4.568621 2.168256 3.861650 3.328864 5.645772 5.858245 5.082410 4.496830 3.401501 1.085053 3.813180 2.147490 8.029871 3.571058 3.443958 6.498606 5.646600 4.321002 0.000000 7.257662 9.035664 7.416037 2.062409 5.531704 4.612826 6.779788 3.370156 5.535904 5.279718 7.831398 7.823707 6.773197 6.654928 2.153291 3.813184 1.085089 3.261610 10.122863 4.814332 5.072054 8.772311 7.063766 2.487554 4.896927 0.000000 7.257669 9.037814 7.415140 2.062268 5.531973 4.612859 6.780497 3.370027 5.535268 5.279747 7.832458 7.824858 6.773380 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0.51142 0.21135 0.51244 0.19470 0.51365 0.22584 0.51590 0.22361 0.51591 0.22356 0.52116 0.22674 0.52119 0.22670 0.51573 0.25200 0.51574 0.25201 0.51524 0.22645 3.1105 3.5344 -0.0014 4.7082 -100.8812 -133.7306 -102.4872 6.4453 -0.0219 0.0027 11.4851 -21.3642 9.8791 6.4453 -0.0219 0.0027 222.1685 89.1817 -0.0092 -15.1904 -40.3516 -0.0473 -30.4596 -1.6688 0.0161 0.0043 -5254.7111 -2239.9481 -318.8192 205.1277 -0.6902 59.6018 0.1149 0.0739 -0.0811 -1354.5576 -875.1756 -360.4977 -0.0874 0.0779 -39.0750 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 0 0 0 242.16539999999986 AuxInfo=1/0/N:19,13,9,15,16,17,18,11,10,8,12,5,6,7,14,4,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1/rA:30OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s6;s7;s2s11;s9s12;s1s3s10;s8;s8;s4s15;s4s16;s2;s9;s10;s11;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.861077 0.000000 2.308891 7.169479 0.000000 7.206903 8.797368 7.565344 0.000000 2.464985 4.235632 4.152256 5.246630 0.000000 2.846675 5.689641 3.668699 4.360249 1.454523 0.000000 1.397227 3.733693 3.590828 6.630776 1.427558 2.472885 0.000000 4.345963 6.594280 4.925428 2.860994 2.558048 1.499289 3.849890 0.000000 3.739071 3.669401 5.576647 5.155446 1.428638 2.549800 2.441350 3.012347 0.000000 2.467908 6.470074 2.429374 5.185585 2.459081 1.383610 2.822868 2.496512 3.791476 0.000000 2.381412 2.480510 4.689168 7.691357 2.485763 3.787517 1.409388 5.042415 2.842206 4.231009 0.000000 3.674735 1.392795 5.968122 7.595657 2.846651 4.299413 2.424104 5.255350 2.443290 5.093595 1.412070 0.000000 4.207753 2.378720 6.341434 6.430868 2.461063 3.817342 2.811470 4.408178 1.395940 4.918970 2.467415 1.427628 0.000000 1.462772 6.196805 1.245309 6.626133 2.910869 2.499293 2.497072 3.863583 4.337722 1.457268 3.749439 4.919289 5.158665 0.000000 5.221584 7.213672 5.713703 2.450526 3.437552 2.540206 4.710336 1.417481 3.666596 3.383165 5.827185 5.932962 4.992334 4.718893 0.000000 5.220741 7.215692 5.709996 2.450532 3.438958 2.540169 4.710642 1.417475 3.669646 3.381458 5.827929 5.934818 4.995233 4.718180 2.427486 0.000000 6.594601 8.288839 6.987259 1.366466 4.699688 3.825447 6.040479 2.440245 4.690617 4.641625 7.108115 7.068918 5.972319 6.039460 1.413573 2.765559 0.000000 6.593960 8.290500 6.984365 1.366467 4.700661 3.825421 6.040699 2.440236 4.692879 4.640441 7.108685 7.070390 5.974616 6.038933 2.765550 1.413575 2.327552 0.000000 5.099524 1.471212 7.328505 10.048541 5.155704 6.566805 4.287407 7.658123 4.894413 7.110110 2.879502 2.453111 3.732522 6.542897 8.328073 8.329434 9.496344 9.497467 0.000000 4.635394 4.538021 6.237813 4.282131 2.180569 2.790370 3.434866 2.661215 1.094645 4.161868 3.936851 3.436880 2.160008 4.995205 3.138433 3.142698 3.914348 3.917597 5.856728 0.000000 3.443269 7.552844 2.693267 5.000850 3.462106 2.162276 3.914873 2.722631 4.703923 1.092684 5.322198 6.171279 5.915238 2.166217 3.442853 3.439462 4.520625 4.518167 8.201614 4.903253 0.000000 2.560744 2.804673 4.728261 8.700543 3.456502 4.627909 2.155025 5.979667 3.933611 4.817723 1.092096 2.207362 3.475910 4.023353 6.773453 6.773685 8.094172 8.094346 2.608674 5.028192 5.879693 0.000000 5.299664 2.552545 7.427866 6.716994 3.461848 4.724618 3.904007 5.078832 2.180184 5.912691 3.442149 2.171164 1.093068 6.235906 5.532648 5.536167 6.330528 6.333445 4.021578 2.516599 6.867417 4.366322 0.000000 5.054403 7.083293 5.562761 3.427711 3.504662 2.771302 4.601951 2.188549 3.813272 3.459317 5.667461 5.833252 5.022309 4.613057 1.094591 3.431098 2.180835 3.859404 8.122280 3.475188 3.595631 6.551390 5.601978 0.000000 5.052840 7.086972 5.555933 3.427720 3.507130 2.771240 4.602508 2.188542 3.818522 3.456325 5.668825 5.836629 5.027466 4.611753 3.431098 1.094591 3.859414 2.180842 8.124773 3.482084 3.589813 6.551813 5.608197 4.356071 0.000000 7.383053 8.939873 7.734564 2.090297 5.533293 4.721032 6.834127 3.440557 5.460560 5.477129 7.854669 7.771020 6.663522 6.829719 2.185347 3.860808 1.095687 3.303568 10.155662 4.673991 5.315636 8.830075 6.948057 2.523084 4.954209 0.000000 7.382030 8.942640 7.729879 2.090294 5.534779 4.720997 6.834480 3.440548 5.464049 5.475331 7.855599 7.773426 6.667218 6.828886 3.860797 2.185347 3.303565 1.095686 10.157551 4.678874 5.311888 8.830366 6.952827 4.954198 2.523092 4.173064 0.000000 4.859921 2.133489 7.000951 10.208562 5.207073 6.554858 4.213288 7.724426 5.124439 6.975440 2.864822 2.774091 4.099718 6.299644 8.291700 8.553722 9.526875 9.746444 1.106127 6.125810 8.051580 2.400040 4.516817 7.950965 8.434353 10.124444 10.492459 0.000000 4.859995 2.133491 7.000212 10.207787 5.207078 6.554702 4.213271 7.723988 5.124414 6.975365 2.864767 2.774088 4.099724 6.300260 8.552201 8.292172 9.744934 9.526997 1.106127 6.125738 8.051223 2.399984 4.516819 8.432120 7.952398 10.490363 10.125095 1.811322 0.000000 6.197376 2.051019 8.426013 10.846095 6.128270 7.562468 5.349589 8.578489 5.706387 8.170600 3.949067 3.323242 4.429097 7.638131 9.204980 9.206609 10.315507 10.316877 1.098817 6.588829 9.263212 3.702209 4.475535 9.002060 9.005038 10.941957 10.944279 1.805918 1.805918 0.000000 0.5782915 0.2342632 0.1769827 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= 205 205 205 205 206 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8184 LenP2D= 27090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.23D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -857.219000274015 -857.105901997272 0.113098276744 -857.362967670309 -0.257065673037 -857.399061368603 -0.036093698294 -857.482310985190 -0.083249616587 -857.489197534905 -0.006886549715 -857.490349721342 -0.001152186437 -857.490548772620 -0.000199051278 -857.490571846067 -0.000023073447 -857.490675085805 -0.000103239738 -857.490674619684 0.000000466121 -857.490675509620 -0.000000889936 -857.490675541692 -0.000000032072 -857.490675595921 -0.000000054229 -857.490675598874 -0.000000002953 -857.490675599021 -0.000000000147 -857.490675599052 -0.000000000031 -857.490675599041 0.000000000011 -857.490675599 18 8.546677468551e+02 -4.615110202580e+03 1.595160419782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22376640e+00 1.39054269e+00 -5.39761811e-04 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.027364850 0.007852934 -0.000011706 0.003952605 0.030832660 0.000054275 0.012160173 -0.037767547 0.000071719 -0.010153526 0.005852843 -0.000114173 -0.035386489 0.001506237 0.000065661 0.022242054 0.009380341 0.000023173 0.008208733 -0.013085897 0.000086985 0.021316220 0.006896755 0.000052222 0.009153905 0.014885859 -0.000069330 0.009712451 -0.030948217 0.000092917 -0.005532080 -0.023898874 -0.000034140 0.003082371 -0.014009174 -0.000053348 -0.015938638 0.018506759 0.000033348 -0.040396104 0.018420773 -0.000214904 0.001346434 0.000157610 -0.013178560 0.001368724 0.000127378 0.013075182 -0.016856811 0.007620740 -0.010722189 -0.016791172 0.007555402 0.010819586 0.022654807 0.000732655 -0.000040200 -0.005691718 0.000522193 0.000005768 -0.001754985 -0.003415702 -0.000008406 0.003509196 -0.002218143 0.000002910 0.003094659 0.004408553 0.000009516 0.003770994 -0.001780766 -0.004367831 0.003772899 -0.001790078 0.004384951 -0.003461942 0.001588076 -0.006952256 -0.003497472 0.001596538 0.006982409 -0.001255595 -0.007779517 -0.003752257 -0.001245216 -0.007778782 0.003756593 0.001250672 0.006028388 0.000002087 0.040396104 0.012045202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -857.510982422994 -857.511026791156 -0.000044368162 -857.510993668354 0.000033122801 -857.511035519876 -0.000041851521 -857.511036860888 -0.000001341012 -857.511036969217 -0.000000108329 -857.511036982234 -0.000000013017 -857.511036982736 -0.000000000502 -857.511036982852 -0.000000000116 -857.511036982873 -0.000000000021 -857.511036983 10 8.534682069824e+02 -4.576723055414e+03 1.576800823180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13240 0.85924 0.95361 0.90143 1.16295 1.02960 1.22677 0.33709 0.18684 0.45813 1.13234 0.85934 0.94713 0.90126 0.95746 1.17189 1.29783 0.14118 0.36952 0.47391 1.13255 0.85912 0.98022 0.85472 1.29729 1.04848 1.02446 0.42645 0.20323 0.36992 1.15982 0.83029 0.89677 0.74266 1.07485 0.90558 0.92607 0.28539 0.28555 -0.11097 1.17424 0.81383 0.74408 0.47138 0.89302 0.91857 0.83218 -0.15423 -0.13779 0.24590 1.17441 0.81376 0.75935 0.42618 0.90899 0.93722 0.73551 -0.21497 -0.08458 0.23650 1.17443 0.81369 0.76958 0.37244 0.96938 0.76104 0.80263 -0.03865 -0.00058 0.18790 1.17438 0.81385 0.75427 0.46253 0.86554 0.79920 0.92806 -0.05825 0.14907 -0.16648 1.17438 0.81396 0.75221 0.57515 0.94888 0.91595 0.74845 0.11361 0.06423 0.23183 1.17431 0.81403 0.74733 0.57112 0.91912 0.91751 0.80272 0.22723 0.03322 0.25297 1.17423 0.81404 0.73902 0.56790 0.92644 0.91084 0.82904 0.16201 0.10467 0.28064 1.17449 0.81397 0.77837 0.33163 0.81083 0.91987 0.79033 -0.09625 -0.06445 0.19795 1.17433 0.81409 0.74742 0.55941 0.90050 0.94391 0.78895 0.03518 0.17349 0.24640 1.17462 0.81392 0.80133 0.24223 0.81742 0.86852 0.76253 0.17918 0.04506 0.16925 1.17439 0.81399 0.75346 0.55222 0.87858 0.80218 0.93422 0.07493 0.18183 0.15980 1.17439 0.81399 0.75347 0.55226 0.87855 0.80223 0.93419 0.07481 0.18212 0.15952 1.17444 0.81418 0.76959 0.49350 0.87294 0.79035 0.91394 0.17534 0.20557 0.11605 1.17444 0.81418 0.76960 0.49351 0.87300 0.79019 0.91403 0.17540 0.20546 0.11611 1.17435 0.81431 0.74966 0.69318 0.75430 0.91013 0.97029 0.10429 0.17885 0.18583 0.51294 0.23178 0.50805 0.22137 0.50861 0.20909 0.51013 0.23023 0.51200 0.23597 0.51199 0.23598 0.51542 0.23796 0.51542 0.23796 0.51107 0.25789 0.51107 0.25788 0.51227 0.23535 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 28 29 30 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.248039 -0.251861 -0.196439 0.004001 0.198812 0.307621 0.188134 0.277842 -0.338625 -0.459560 -0.508833 0.343257 -0.383672 0.125943 -0.325596 -0.325536 -0.325916 -0.325916 -0.535193 0.255273 0.270582 0.282303 0.259640 0.252036 0.252026 0.246626 0.246621 0.231041 0.231050 0.252377 0.00000 1.15058232e+00 1.43120318e+00 -2.76171122e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9245 3.6378 -0.0070 4.6675 -98.2169 -135.4214 -103.0592 9.2552 -0.0027 0.0104 14.0156 -23.1889 9.1733 9.2552 -0.0027 0.0104 231.4099 102.1808 0.1182 -14.7473 -29.7187 0.0519 -31.5946 2.2877 -0.1212 0.0866 -5115.8084 -2487.7161 -324.6824 308.7356 0.5155 141.1031 0.6474 0.3924 0.2177 -1373.1737 -873.2759 -390.0269 -0.1194 0.2525 -31.9707 0 -857.511037 9.219E-9 2.396E-4 10.4202297,-17.2403732,6.8201436,6.8810492,-0.0019979,0.0077605 C01[X(C15H11N1O3)] 1.1505823 1.4312032 -0.0027617 @ 0.000363815 0.000299385 -0.000188374 0.000301287 -0.000586247 -0.000002695 0.000012190 0.000404256 -0.000388449 -0.000051331 0.000047899 0.000003615 0.000255070 -0.000097407 -0.000000856 0.000061054 0.000576085 -0.000033825 -0.000056867 -0.000288122 -0.000097961 0.000025029 -0.000078231 0.000047579 -0.000396611 -0.000235382 -0.000000230 -0.000152741 0.000028642 -0.000287687 -0.000124321 -0.000063614 0.000004631 0.000219692 0.000540254 0.000013288 0.000415489 0.000045746 0.000003888 -0.000182721 -0.000924869 0.000965348 0.000112768 -0.000057939 -0.000098845 0.000093563 -0.000061514 0.000094113 -0.000157263 0.000065400 -0.000096638 -0.000169625 0.000061136 0.000097298 -0.000771952 0.000364390 -0.000000180 0.000033016 0.000080553 -0.000003454 -0.000003186 -0.000127699 -0.000027226 0.000054224 -0.000094287 -0.000002274 -0.000132531 0.000058422 0.000000183 0.000020430 0.000006010 -0.000031015 0.000021570 0.000008666 0.000028975 -0.000035560 0.000022546 -0.000039752 -0.000036262 0.000024671 0.000040169 0.000080166 -0.000030840 -0.000064200 0.000079760 -0.000030732 0.000064388 0.000121845 0.000042823 0.000000187 242.16539999999986 AuxInfo=1/0/N:19,13,9,15,16,17,18,11,10,8,12,5,6,7,14,4,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1/rA:30OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s6;s7;s2s11;s9s12;s1s3s10;s8;s8;s4s15;s4s16;s2;s9;s10;s11;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000013295 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 0 1 AuxInfo=1/0/N:19,13,9,15,16,17,18,11,10,8,12,5,6,7,14,4,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1/rA:30OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s6;s7;s2s11;s9s12;s1s3s10;s8;s8;s4s15;s4s16;s2;s9;s10;s11;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17236.inp" -scrdir="/scratch/" chk=000013295-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 000013295 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000966 0.000240 0.010509 0.002997 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.437916e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1288.9429417630 212 500 212 66 66 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 30 30 30 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 0 0 0 242.16539999999986 AuxInfo=1/0/N:19,13,9,15,16,17,18,11,10,8,12,5,6,7,14,4,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1/rA:30OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s6;s7;s2s11;s9s12;s1s3s10;s8;s8;s4s15;s4s16;s2;s9;s10;s11;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.861077 0.000000 2.308890 7.169479 0.000000 7.206903 8.797369 7.565343 0.000000 2.464985 4.235632 4.152255 5.246631 0.000000 2.846675 5.689641 3.668699 4.360249 1.454523 0.000000 1.397227 3.733693 3.590828 6.630777 1.427558 2.472886 0.000000 4.345963 6.594281 4.925428 2.860994 2.558049 1.499288 3.849891 0.000000 3.739072 3.669401 5.576647 5.155446 1.428638 2.549800 2.441351 3.012348 0.000000 2.467908 6.470074 2.429373 5.185585 2.459081 1.383611 2.822868 2.496513 3.791476 0.000000 2.381412 2.480511 4.689167 7.691356 2.485762 3.787516 1.409387 5.042414 2.842206 4.231008 0.000000 3.674735 1.392795 5.968122 7.595657 2.846650 4.299413 2.424103 5.255350 2.443291 5.093595 1.412069 0.000000 4.207754 2.378720 6.341434 6.430869 2.461063 3.817342 2.811471 4.408179 1.395940 4.918971 2.467415 1.427628 0.000000 1.462772 6.196806 1.245308 6.626133 2.910869 2.499294 2.497072 3.863583 4.337723 1.457267 3.749439 4.919289 5.158666 0.000000 5.221584 7.213672 5.713703 2.450526 3.437552 2.540206 4.710336 1.417480 3.666596 3.383165 5.827184 5.932962 4.992334 4.718893 0.000000 5.220741 7.215692 5.709996 2.450533 3.438958 2.540169 4.710642 1.417476 3.669646 3.381458 5.827928 5.934818 4.995234 4.718180 2.427486 0.000000 6.594602 8.288839 6.987259 1.366466 4.699688 3.825448 6.040480 2.440245 4.690617 4.641626 7.108115 7.068918 5.972319 6.039460 1.413574 2.765560 0.000000 6.593961 8.290501 6.984366 1.366467 4.700662 3.825421 6.040700 2.440237 4.692880 4.640442 7.108685 7.070390 5.974617 6.038934 2.765550 1.413575 2.327552 0.000000 5.099525 1.471212 7.328506 10.048541 5.155704 6.566805 4.287407 7.658124 4.894413 7.110110 2.879503 2.453111 3.732521 6.542898 8.328073 8.329434 9.496345 9.497468 0.000000 4.635394 4.538022 6.237813 4.282131 2.180570 2.790370 3.434867 2.661214 1.094645 4.161868 3.936851 3.436881 2.160009 4.995205 3.138433 3.142698 3.914348 3.917597 5.856729 0.000000 3.443270 7.552845 2.693267 5.000850 3.462106 2.162277 3.914874 2.722631 4.703924 1.092685 5.322198 6.171280 5.915239 2.166218 3.442853 3.439462 4.520625 4.518167 8.201615 4.903254 0.000000 2.560745 2.804674 4.728260 8.700543 3.456501 4.627909 2.155024 5.979667 3.933612 4.817723 1.092096 2.207362 3.475911 4.023353 6.773453 6.773685 8.094173 8.094347 2.608674 5.028192 5.879693 0.000000 5.299664 2.552545 7.427866 6.716994 3.461848 4.724617 3.904008 5.078832 2.180183 5.912692 3.442149 2.171165 1.093068 6.235906 5.532648 5.536166 6.330529 6.333445 4.021578 2.516599 6.867418 4.366322 0.000000 5.054403 7.083293 5.562761 3.427711 3.504662 2.771302 4.601951 2.188549 3.813273 3.459317 5.667460 5.833253 5.022309 4.613057 1.094591 3.431098 2.180836 3.859405 8.122280 3.475188 3.595631 6.551390 5.601978 0.000000 5.052840 7.086972 5.555933 3.427720 3.507130 2.771239 4.602508 2.188542 3.818522 3.456326 5.668824 5.836629 5.027466 4.611753 3.431097 1.094590 3.859414 2.180842 8.124773 3.482083 3.589813 6.551813 5.608196 4.356071 0.000000 7.383054 8.939873 7.734564 2.090297 5.533293 4.721033 6.834129 3.440557 5.460561 5.477130 7.854669 7.771021 6.663522 6.829719 2.185348 3.860809 1.095687 3.303568 10.155662 4.673991 5.315637 8.830076 6.948058 2.523085 4.954209 0.000000 7.382031 8.942640 7.729879 2.090293 5.534780 4.720996 6.834480 3.440549 5.464049 5.475331 7.855599 7.773427 6.667219 6.828886 3.860797 2.185347 3.303565 1.095686 10.157551 4.678874 5.311888 8.830366 6.952827 4.954198 2.523092 4.173063 0.000000 4.859921 2.133489 7.000951 10.208562 5.207073 6.554858 4.213287 7.724426 5.124439 6.975440 2.864822 2.774091 4.099718 6.299645 8.291700 8.553722 9.526876 9.746444 1.106128 6.125811 8.051581 2.400040 4.516817 7.950965 8.434352 10.124445 10.492459 0.000000 4.859995 2.133491 7.000212 10.207788 5.207078 6.554702 4.213271 7.723989 5.124415 6.975365 2.864767 2.774087 4.099724 6.300260 8.552201 8.292172 9.744935 9.526998 1.106126 6.125739 8.051224 2.399984 4.516819 8.432120 7.952398 10.490364 10.125095 1.811322 0.000000 6.197376 2.051019 8.426012 10.846095 6.128269 7.562468 5.349589 8.578490 5.706387 8.170600 3.949067 3.323242 4.429097 7.638131 9.204980 9.206609 10.315508 10.316877 1.098816 6.588829 9.263213 3.702209 4.475535 9.002061 9.005037 10.941957 10.944279 1.805919 1.805918 0.000000 C15H11NO3 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 0 0 0 242.16539999999986 AuxInfo=1/0/N:19,13,9,15,16,17,18,11,10,8,12,5,6,7,14,4,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1/rA:30OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s6;s7;s2s11;s9s12;s1s3s10;s8;s8;s4s15;s4s16;s2;s9;s10;s11;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5782915 0.2342631 0.1769827 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= 9316 NPrTT= 48637 LenC2= 8184 LenP2D= 27090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.23D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -857.255748565580 -857.310062160173 -0.054313594594 -857.313517659567 -0.003455499394 -857.126543851939 0.186973807628 -857.497590188375 -0.371046336437 -857.504084006726 -0.006493818351 -857.510405184121 -0.006321177395 -857.510951771344 -0.000546587222 -857.511031655462 -0.000079884118 -857.511051930816 -0.000020275354 -857.511034979789 0.000016951027 -857.511034357838 0.000000621951 -857.511035431713 -0.000001073875 -857.511035458498 -0.000000026785 -857.511035539988 -0.000000081490 -857.511035546895 -0.000000006908 -857.511035547003 -0.000000000108 -857.511035547069 -0.000000000065 -857.511035547045 0.000000000024 -857.511035547 19 8.534681944279e+02 -4.576722910593e+03 1.576800738855e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 402653184 MDV= 147602520 LenX= 147602520 LenY= 147557135 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735067. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.04D-14 1.08D-09 XBig12= 6.71D+02 1.50D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.04D-14 1.08D-09 XBig12= 1.75D+02 1.83D+00. 90 vectors produced by pass 2 Test12= 1.04D-14 1.08D-09 XBig12= 1.46D+00 1.74D-01. 90 vectors produced by pass 3 Test12= 1.04D-14 1.08D-09 XBig12= 1.61D-03 4.46D-03. 81 vectors produced by pass 4 Test12= 1.04D-14 1.08D-09 XBig12= 3.50D-07 6.43D-05. 18 vectors produced by pass 5 Test12= 1.04D-14 1.08D-09 XBig12= 4.48D-11 7.22D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.08D-09 XBig12= 3.91D-15 5.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 461 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.841 10.839 202.891 0.005 0.054 113.601 435.984 44.628 496.443 0.018 0.232 217.399 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1941.800S 2017-04-21T00:52:09.000+02:00 -18.82751 -18.81930 -18.76131 -14.01408 -10.03616 -9.99909 -9.99619 -9.96907 -9.96424 -9.95657 -9.95264 -9.95263 -9.94529 -9.93611 -9.93589 -9.93587 -9.93483 -9.93036 -9.92690 -1.01866 -0.99544 -0.95141 -0.88029 -0.81413 -0.78647 -0.73885 -0.71291 -0.70973 -0.70382 -0.66140 -0.62187 -0.60293 -0.58942 -0.57999 -0.55615 -0.52010 -0.49608 -0.48449 -0.47016 -0.46249 -0.45572 -0.43755 -0.43446 -0.42632 -0.41742 -0.41179 -0.40301 -0.40050 -0.38550 -0.37173 -0.37123 -0.36395 -0.36188 -0.35283 -0.34444 -0.32549 -0.31111 -0.31053 -0.30710 -0.27441 -0.26546 -0.25771 -0.23616 -0.23536 -0.21588 -0.21112 -0.10774 -0.08004 -0.07061 -0.05620 -0.04269 0.02269 0.02380 0.05025 0.06180 0.07414 0.08231 0.08593 0.09748 0.11102 0.11956 0.12155 0.13543 0.13705 0.14076 0.14181 0.14646 0.15205 0.16108 0.16771 0.17499 0.18306 0.18605 0.19520 0.20409 0.21261 0.21370 0.23667 0.23987 0.25045 0.26420 0.26734 0.26956 0.27156 0.27644 0.27675 0.28498 0.29048 0.29803 0.30627 0.30871 0.30928 0.32197 0.33258 0.33762 0.34030 0.35373 0.35383 0.35900 0.36645 0.37192 0.38437 0.38984 0.39182 0.40239 0.41061 0.41953 0.43132 0.44008 0.44802 0.44962 0.47051 0.47731 0.48409 0.49024 0.49805 0.51679 0.51901 0.53958 0.54610 0.55260 0.57526 0.59164 0.59750 0.60640 0.61583 0.62521 0.65014 0.66269 0.66405 0.68198 0.70505 0.72265 0.74950 0.75760 0.76012 0.77009 0.81941 0.82007 0.82939 0.83243 0.85133 0.86471 0.88523 0.90920 0.91685 0.92492 0.95687 0.96562 0.98788 0.99845 1.00146 1.00565 1.03540 1.06577 1.08675 1.09490 1.12159 1.12967 1.14431 1.15022 1.17719 1.20599 1.25913 1.29297 1.31711 1.33720 1.34304 1.44371 1.49768 1.65814 1.72910 1.78668 22.23641 22.42309 22.43989 22.48740 22.49249 22.50493 22.54534 22.56189 22.59044 22.64001 22.65197 22.70122 22.70794 22.72347 22.76607 31.49384 41.49918 41.54372 41.55107 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 28 29 30 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.248031 -0.251865 -0.196437 0.004007 0.198847 0.307588 0.188121 0.277856 -0.338637 -0.459541 -0.508853 0.343273 -0.383671 0.125932 -0.325601 -0.325543 -0.325916 -0.325916 -0.535181 0.255275 0.270582 0.282300 0.259640 0.252037 0.252028 0.246625 0.246620 0.231037 0.231046 0.252377 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 18 19 O O O N C C C C C C C C C C C C C C C -0.248031 -0.251865 -0.196437 0.004007 0.198847 0.307588 0.188121 0.277856 -0.083362 -0.188958 -0.226552 0.343273 -0.124031 0.125932 -0.073564 -0.073515 -0.079291 -0.079296 0.179278 0.00000 -1.13684564e+00 -1.44215207e+00 -1.98707881e-03 2.47840573e+02 1.08386538e+01 2.02891318e+02 5.48832207e-03 5.41098339e-02 1.13601072e+02 -50.1715 -10.7192 -4.4344 -0.0006 -0.0005 0.0003 3.5617 49.0237 57.4559 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 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|A|A|A|A|A|A|A|A|A -50.0737 49.0137 57.4558 91.5260 96.1073 144.4359 165.5079 201.4825 216.0621 237.4872 256.5703 261.3933 320.2663 324.9030 359.2822 399.4284 450.4447 453.6722 462.2788 505.3215 585.6309 603.7388 607.3034 643.4307 664.7082 664.8942 671.8481 689.2385 746.3912 751.9439 752.9378 779.6073 830.0098 831.5909 855.2089 874.9601 887.4578 908.2230 944.4391 958.6047 965.4294 966.0125 975.3474 989.8792 1064.3372 1082.2622 1090.7425 1103.2657 1110.7904 1154.9558 1166.9748 1179.7869 1220.4761 1248.6907 1262.8743 1278.8278 1288.9485 1325.3717 1377.0405 1383.6152 1397.4244 1435.0852 1438.6546 1463.2739 1466.3735 1470.2923 1501.8277 1539.6307 1541.8992 1578.3960 1600.9917 1619.7792 1687.4222 2973.4285 3067.5640 3134.6100 3136.2259 3138.9401 3151.7376 3159.4441 3164.5080 3181.0100 3181.4697 3184.0138 3.8544 4.0887 7.0303 5.9660 5.2427 4.1749 4.4973 1.2851 5.3728 5.0433 7.4707 3.4614 5.5113 6.3851 2.4765 7.7481 5.9596 3.0035 7.8707 4.2677 4.7673 6.6850 6.9231 4.7818 6.3642 6.3185 3.7236 5.8978 7.4660 3.6902 3.3307 4.1409 1.5482 1.6168 1.6798 1.4342 1.2458 5.8213 6.7376 6.8204 1.3241 1.3670 1.4897 3.7213 2.2676 1.6201 3.9380 2.5005 1.2591 1.3393 1.7692 2.1064 1.2620 2.6672 1.8021 1.7892 5.0365 1.5701 2.8083 4.7876 1.8457 1.6551 2.5731 1.9475 1.0494 1.1205 3.4483 7.5231 7.9068 6.5207 7.9949 7.0339 10.5636 1.0324 1.1047 1.0871 1.0902 1.1005 1.0891 1.0961 1.0989 1.0924 1.0955 1.0927 0.0057 0.0058 0.0137 0.0294 0.0285 0.0513 0.0726 0.0307 0.1478 0.1676 0.2898 0.1393 0.3331 0.3971 0.1884 0.7283 0.7124 0.3642 0.9910 0.6421 0.9633 1.4357 1.5044 1.1664 1.6568 1.6458 0.9903 1.6507 2.4506 1.2293 1.1125 1.4828 0.6284 0.6588 0.7238 0.6469 0.5781 2.8292 3.5408 3.6927 0.7271 0.7516 0.8350 2.1483 1.5135 1.1180 2.7604 1.7932 0.9153 1.0526 1.4196 1.7275 1.1076 2.4502 1.6934 1.7240 4.9301 1.6250 3.1375 5.4001 2.1236 2.0083 3.1378 2.4569 1.3295 1.4272 4.5824 10.5070 11.0754 9.5715 12.0738 10.8733 17.7219 5.3777 6.1246 6.2936 6.3179 6.3889 6.3743 6.4465 6.4839 6.5124 6.5331 6.5269 0.0008 0.1871 0.7028 0.1880 9.0611 1.1846 5.6790 0.9293 0.2485 2.1347 0.6887 1.2512 3.0024 3.2553 0.0044 1.5933 10.9484 3.9019 18.8430 3.9765 22.6450 4.1016 16.0882 0.6011 4.2475 4.2527 1.1571 2.8555 14.5155 3.9320 0.0008 5.3905 21.1125 66.2417 47.4825 32.9457 0.1731 35.0097 15.3016 0.4984 0.1824 0.5617 0.0002 78.4159 15.6092 0.2129 77.7490 43.3600 0.0984 9.7457 7.3084 58.9722 1.2211 120.5489 3.7181 69.5841 0.9607 1.1207 159.7045 42.2703 18.1450 18.2419 26.7130 18.8201 15.5576 33.1702 9.2948 13.5721 23.5370 54.5284 29.6211 504.6794 498.5342 56.3594 36.9143 14.9645 7.9464 19.8987 3.4256 25.7110 0.4286 0.2123 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