Gaussian 09 GINC-KIMIK2132 CBGUSER 000083229 EM64L-G09RevD.01 15-Jun-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 148.07580000000002 0 1 AuxInfo=1/0/N:6,7,10,8,9,11,5,4,1,2,3/CRV:6.3,11.1/rA:25OOO1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s4s7;s5s8;s2s3s9;s6;s6;s7;s7;s8;s9;s10;s10;s4;s4;s1;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20507.inp" -scrdir="/scratch/" chk=000083229.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000083229 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 1 1 1 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 8 22 11 25 11 9 20 21 10 23 24 7 8 12 13 9 14 15 10 16 11 17 18 19 1.4289 0.9726 1.3592 0.9809 1.2242 1.4611 1.0197 1.0196 1.4597 1.0194 1.0189 1.533 1.5355 1.0965 1.0959 1.536 1.0975 1.0978 1.5335 1.0971 1.5186 1.0958 1.0962 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 9 9 20 10 10 23 7 7 7 8 8 12 6 6 6 9 9 14 1 1 1 6 6 10 4 4 4 7 7 11 5 5 5 8 8 18 2 2 3 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 22 25 20 21 21 23 24 24 8 12 13 12 13 13 9 14 15 14 15 15 6 10 16 10 16 16 7 11 17 11 17 17 8 18 19 18 19 19 3 9 9 107.6969 111.8528 109.9459 109.5015 105.752 109.2117 109.7932 105.9548 113.372 109.0252 109.0287 107.9229 109.823 107.4979 112.1545 109.2662 109.0191 109.5138 109.6731 107.0802 108.8495 108.6959 106.1721 116.0086 108.2926 108.3858 109.6273 106.7498 108.1684 112.4401 110.9152 108.7687 112.7165 109.2309 109.5078 109.2297 109.8922 106.0416 122.8011 112.0866 125.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 25 25 20 20 20 21 21 21 23 23 23 24 24 24 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 6 6 6 14 14 14 15 15 15 1 1 1 6 6 6 16 16 16 4 4 7 7 17 17 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 11 11 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 6 10 16 3 9 7 11 17 7 11 17 8 18 19 8 18 19 9 14 15 9 14 15 9 14 15 1 10 16 1 10 16 1 10 16 4 11 17 4 11 17 4 11 17 5 18 19 5 18 19 5 18 19 2 3 2 3 2 3 -63.2422 63.9647 -179.6222 0.5446 179.4172 56.2829 -65.7597 177.3424 -59.4957 178.4617 61.5638 -179.37 -57.7558 57.9706 64.8589 -173.5269 -57.8004 -176.0168 -54.3906 62.3264 63.7427 -174.6311 -57.9141 -53.3449 68.2813 -175.0017 -55.0563 -177.9749 59.9569 65.8082 -57.1105 -179.1787 -177.2877 59.7937 -62.2745 -178.261 -59.6854 62.3534 60.2547 178.8302 -59.131 -56.9794 61.5961 -176.365 177.3958 55.7809 -60.1604 -59.605 178.7801 62.8387 62.4138 -59.2011 -175.1424 -147.5221 31.3195 92.2252 -88.9332 -31.0229 147.8188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22428 LenC2= 4189 LenP2D= 14423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.03D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00301 0.00316 0.00326 0.00378 0.00464 0.00577 0.01279 0.02173 0.02231 0.02737 0.03275 0.03612 0.04089 0.04227 0.04274 0.04581 0.04802 0.04909 0.05120 0.05224 0.05693 0.06824 0.07682 0.08282 0.08752 0.09541 0.12179 0.12490 0.12794 0.15582 0.15994 0.16014 0.16082 0.16128 0.17005 0.17149 0.17395 0.18298 0.20263 0.22204 0.22543 0.23755 0.24723 0.25320 0.28831 0.29198 0.29488 0.30260 0.30583 0.33610 0.33960 0.34003 0.34046 0.34124 0.34157 0.34251 0.34286 0.36884 0.37661 0.42867 0.44315 0.44392 0.44479 0.45812 0.49206 0.51420 0.52999 0.92577 RFO step: Lambda=-2.99778514D-07. 1 2 3 0.00197782 0.00000786 0.00000000 0.00000782 0.00000083 0.00000083 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.79926 1.87594 2.64493 1.88386 2.36435 2.78495 1.93837 1.93443 2.78064 1.92848 1.93041 2.91736 2.91251 2.09905 2.09415 2.96227 2.09610 2.09131 2.92701 2.08576 2.88150 2.08842 2.08750 2.11556 1.88914 1.90367 1.97407 1.98708 1.97692 2.01956 2.02183 1.97269 1.96419 1.92773 1.90990 1.90372 1.89141 1.86385 2.01009 1.90027 1.92296 1.85787 1.90354 1.86251 1.94396 1.91121 1.81280 1.97091 1.92021 1.89771 1.99373 1.86505 1.91026 1.91502 1.89448 1.88234 1.95802 1.90017 1.97843 1.87247 1.88755 1.86194 2.12960 1.96238 2.19089 -1.07631 1.11621 3.14075 -0.00803 -3.12402 1.32669 -0.79459 -2.82846 -0.96259 -3.08387 1.16545 -2.48291 -0.41316 1.65606 1.43200 -2.78144 -0.71222 -3.08212 -0.99771 1.03926 1.06884 -3.12994 -1.09296 -0.97822 1.10619 -3.14002 -1.03020 3.09398 0.97026 1.11554 -1.04346 3.11600 3.13849 0.97948 -1.14424 3.07083 -1.11884 0.93416 0.96313 3.05664 -1.17355 -1.04034 1.05316 3.10616 3.04375 0.95772 -1.04472 -1.06248 3.13468 1.13224 1.07388 -1.01214 -3.01458 -2.46707 0.70119 1.64580 -1.46912 -0.41476 2.75351 0.00011 -0.00004 0.00015 0.00000 -0.00008 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00002 0.00003 -0.00003 0.00001 -0.00001 0.00005 -0.00004 -0.00003 -0.00006 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00006 -0.00004 0.00001 0.00001 -0.00003 0.00007 -0.00002 -0.00002 -0.00003 -0.00001 0.00002 -0.00007 0.00000 0.00003 0.00004 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00005 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00004 0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00004 0.00003 0.00003 0.00004 0.00004 0.00003 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00006 0.00002 0.00072 0.00008 0.00007 0.00030 0.00010 0.00004 0.00030 0.00006 0.00000 -0.00025 -0.00004 -0.00004 0.00000 -0.00021 0.00011 0.00002 0.00015 -0.00006 -0.00058 -0.00004 -0.00010 -0.00022 -0.00024 -0.00079 -0.00063 -0.00062 -0.00042 -0.00062 -0.00055 -0.00024 -0.00009 0.00013 -0.00001 0.00004 -0.00005 -0.00002 -0.00012 -0.00003 0.00021 0.00027 -0.00002 -0.00033 -0.00012 -0.00010 -0.00006 0.00032 0.00003 -0.00010 -0.00027 0.00009 0.00042 -0.00037 0.00010 0.00004 -0.00045 -0.00013 0.00015 -0.00017 0.00025 0.00037 -0.00035 0.00009 0.00025 0.00085 0.00110 0.00091 -0.00003 0.00019 0.00304 0.00360 0.00329 0.00481 0.00538 0.00507 -0.00180 -0.00238 -0.00191 -0.00002 -0.00060 -0.00013 0.00041 0.00065 0.00035 0.00033 0.00057 0.00027 0.00028 0.00052 0.00022 -0.00015 -0.00016 -0.00027 -0.00002 -0.00003 -0.00014 -0.00004 -0.00006 -0.00017 0.00035 0.00002 -0.00008 0.00027 -0.00006 -0.00016 0.00052 0.00019 0.00010 -0.00040 0.00014 -0.00033 -0.00041 0.00013 -0.00034 -0.00023 0.00031 -0.00016 0.00059 0.00083 0.00109 0.00133 0.00114 0.00138 0.00014 -0.00007 0.00000 -0.00002 -0.00011 0.00009 0.00004 0.00010 0.00010 0.00007 0.00012 0.00020 -0.00006 0.00001 -0.00003 0.00027 -0.00012 -0.00007 -0.00024 0.00003 0.00025 -0.00003 0.00002 0.00000 0.00019 0.00029 -0.00025 0.00007 -0.00043 -0.00011 -0.00013 -0.00044 0.00023 -0.00017 0.00000 -0.00017 0.00012 0.00000 0.00004 -0.00022 0.00002 -0.00007 -0.00003 0.00028 -0.00008 0.00005 0.00010 0.00003 0.00000 -0.00010 -0.00025 0.00007 -0.00007 0.00040 -0.00007 -0.00006 0.00005 0.00010 -0.00022 0.00009 0.00007 -0.00008 -0.00010 0.00005 0.00007 0.00085 0.00087 0.00083 0.00039 -0.00018 0.00378 0.00339 0.00346 0.00457 0.00418 0.00425 -0.00086 -0.00065 -0.00082 0.00014 0.00035 0.00018 0.00022 0.00000 0.00022 0.00041 0.00019 0.00041 0.00052 0.00030 0.00052 0.00083 0.00080 0.00090 0.00064 0.00061 0.00071 0.00060 0.00057 0.00068 -0.00167 -0.00146 -0.00135 -0.00137 -0.00116 -0.00105 -0.00164 -0.00143 -0.00132 0.00044 0.00023 0.00025 0.00040 0.00019 0.00020 0.00035 0.00014 0.00015 -0.00122 -0.00181 -0.00120 -0.00179 -0.00130 -0.00189 0.00020 -0.00005 0.00072 0.00006 -0.00004 0.00039 0.00015 0.00014 0.00041 0.00013 0.00011 -0.00006 -0.00010 -0.00003 -0.00003 0.00005 -0.00001 -0.00005 -0.00009 -0.00003 -0.00033 -0.00008 -0.00009 -0.00022 -0.00005 -0.00050 -0.00087 -0.00055 -0.00084 -0.00073 -0.00068 -0.00068 0.00013 -0.00004 -0.00001 -0.00013 0.00007 -0.00002 -0.00008 -0.00025 0.00023 0.00021 -0.00005 -0.00006 -0.00020 -0.00005 0.00004 0.00034 0.00003 -0.00020 -0.00052 0.00016 0.00034 0.00003 0.00003 -0.00002 -0.00039 -0.00004 -0.00007 -0.00008 0.00032 0.00029 -0.00044 0.00013 0.00032 0.00170 0.00197 0.00174 0.00036 0.00001 0.00682 0.00699 0.00675 0.00939 0.00956 0.00932 -0.00266 -0.00303 -0.00273 0.00012 -0.00025 0.00005 0.00063 0.00066 0.00057 0.00074 0.00077 0.00068 0.00079 0.00082 0.00074 0.00068 0.00064 0.00064 0.00062 0.00058 0.00058 0.00056 0.00052 0.00051 -0.00132 -0.00144 -0.00143 -0.00110 -0.00123 -0.00121 -0.00112 -0.00124 -0.00123 0.00004 0.00037 -0.00009 -0.00001 0.00032 -0.00014 0.00012 0.00045 -0.00001 -0.00063 -0.00098 -0.00012 -0.00047 -0.00016 -0.00051 2.79946 1.87589 2.64565 1.88393 2.36432 2.78534 1.93851 1.93456 2.78105 1.92861 1.93052 2.91731 2.91241 2.09901 2.09412 2.96232 2.09609 2.09127 2.92692 2.08573 2.88117 2.08835 2.08741 2.11534 1.88909 1.90317 1.97319 1.98653 1.97609 2.01883 2.02114 1.97200 1.96432 1.92769 1.90989 1.90359 1.89148 1.86383 2.01002 1.90002 1.92319 1.85808 1.90349 1.86246 1.94376 1.91115 1.81285 1.97125 1.92024 1.89751 1.99321 1.86521 1.91060 1.91506 1.89451 1.88232 1.95762 1.90014 1.97836 1.87238 1.88787 1.86224 2.12915 1.96252 2.19121 -1.07461 1.11818 -3.14070 -0.00766 -3.12400 1.33351 -0.78760 -2.82171 -0.95320 -3.07431 1.17476 -2.48557 -0.41619 1.65333 1.43212 -2.78169 -0.71217 -3.08149 -0.99706 1.03984 1.06957 -3.12918 -1.09228 -0.97743 1.10701 -3.13928 -1.02952 3.09462 0.97089 1.11616 -1.04288 3.11658 3.13905 0.98000 -1.14372 3.06951 -1.12029 0.93273 0.96203 3.05541 -1.17476 -1.04146 1.05192 3.10494 3.04379 0.95809 -1.04481 -1.06249 3.13500 1.13211 1.07400 -1.01169 -3.01459 -2.46771 0.70021 1.64568 -1.46959 -0.41492 2.75300 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000030 0.009721 0.001978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.039652e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 8 22 11 25 11 9 20 21 10 23 24 7 8 12 13 9 14 15 10 16 11 17 18 19 1.4813 0.9927 1.3996 0.9969 1.2512 1.4737 1.0257 1.0237 1.4715 1.0205 1.0215 1.5438 1.5412 1.1108 1.1082 1.5676 1.1092 1.1067 1.5489 1.1037 1.5248 1.1051 1.1047 1.1195 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 8 11 9 9 20 10 10 23 7 7 7 8 8 12 6 6 6 9 9 14 1 1 1 6 6 10 4 4 4 7 7 11 5 5 5 8 8 18 2 2 3 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 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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 22 22 22 25 25 20 20 20 21 21 21 23 23 23 24 24 24 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 6 6 6 14 14 14 15 15 15 1 1 1 6 6 6 16 16 16 4 4 7 7 17 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 8 8 8 11 11 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 6 10 16 3 9 7 11 17 7 11 17 8 18 19 8 18 19 9 14 15 9 14 15 9 14 15 1 10 16 1 10 16 1 10 16 4 11 17 4 11 17 4 11 17 5 18 19 5 18 19 5 18 19 2 3 2 3 2 -61.6682 63.9544 -180.0485 -0.4599 -178.993 76.0139 -45.5268 -162.0586 -55.1524 -176.693 66.7752 -142.2602 -23.6723 94.8851 82.0476 -159.3646 -40.8072 -176.5925 -57.1648 59.5454 61.2399 -179.3324 -62.6222 -56.0479 63.3798 -179.91 -59.0262 177.2719 55.5918 63.9158 -59.7861 178.5338 179.822 56.1201 -65.56 175.9459 -64.1049 53.5233 55.1832 175.1325 -67.2393 -59.6074 60.3419 177.9701 174.394 54.8734 -59.8579 -60.8753 179.6041 64.8728 61.529 -57.9916 -172.7228 -141.3529 40.1754 94.2972 -84.1745 -23.7639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.07580000000002 AuxInfo=1/0/N:6,7,10,8,9,11,5,4,1,2,3/CRV:6.3,11.1/rA:25OOO1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s4s7;s5s8;s2s3s9;s6;s6;s7;s7;s8;s9;s10;s10;s4;s4;s1;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.195698 0.000000 5.219911 2.269151 0.000000 5.189317 3.538751 2.748624 0.000000 3.716912 5.382542 6.782636 6.782093 0.000000 2.411849 3.148142 3.929676 3.821116 3.084297 0.000000 2.901056 3.253300 3.294738 2.449843 4.512331 1.532954 0.000000 1.428881 4.626737 5.230268 5.013722 2.492268 1.535458 2.564190 0.000000 4.352015 2.388668 2.437765 1.461072 5.458151 2.546600 1.536011 3.926386 0.000000 2.407918 5.277311 6.231863 6.378677 1.459750 2.602745 3.960541 1.533499 5.148968 0.000000 4.780412 1.359233 1.224210 2.391564 5.834768 3.038160 2.538910 4.486312 1.518555 5.467710 0.000000 2.685302 2.646273 3.455736 4.127069 3.394079 1.096503 2.155958 2.143871 2.809387 2.811595 2.708291 0.000000 3.359680 3.077109 4.389117 4.091826 2.783659 1.095889 2.155548 2.167915 2.726867 2.861224 3.299681 1.768019 0.000000 3.174072 4.172669 4.244685 2.698104 4.677752 2.159830 1.097550 2.762352 2.165689 4.224556 3.479277 3.059503 2.534893 0.000000 2.583620 3.740669 3.156238 2.674789 5.085040 2.156818 1.097771 2.820292 2.167891 4.242934 2.799042 2.462290 3.057155 1.765638 0.000000 2.029390 5.273461 5.866761 5.126424 2.751001 2.149084 2.790547 1.097051 4.187885 2.148580 5.055116 3.043465 2.493497 2.538682 3.174069 0.000000 4.952738 2.469406 3.235659 2.081786 5.329867 2.826867 2.182136 4.232171 1.095762 5.317025 2.139502 3.221629 2.560470 2.508552 3.082711 4.362710 0.000000 2.619584 6.334955 7.134106 7.171182 2.094463 3.525005 4.721772 2.158869 6.038921 1.096241 6.434371 3.794579 3.849717 4.841920 4.877536 2.464117 6.251414 0.000000 2.664133 5.072343 5.994885 6.613829 2.098133 2.885166 4.283994 2.167523 5.341969 1.096492 5.353863 2.656833 3.258288 4.783837 4.430976 3.059445 5.605903 1.751673 0.000000 4.984357 3.948083 2.589898 1.019712 7.108271 4.049783 2.622477 5.094256 2.047200 6.501844 2.633594 4.246276 4.557810 2.964136 2.406972 5.283436 2.936262 7.222363 6.662163 0.000000 5.319528 4.331164 3.749331 1.019594 6.878435 4.077011 2.641120 5.096689 2.041794 6.524380 3.293298 4.612916 4.276670 2.452666 2.960198 4.989372 2.376479 7.235670 6.915361 1.626003 0.000000 0.972588 4.923300 4.877496 5.357915 3.948913 2.586274 3.188153 1.957683 4.461415 2.588058 4.570923 2.439566 3.587672 3.734059 2.750524 2.835913 5.141099 2.915441 2.422919 5.083933 5.660632 0.000000 4.440341 6.091742 7.569215 7.752250 1.019391 4.016727 5.485095 3.369026 6.399676 2.036995 6.655450 4.167265 3.726238 5.689292 6.006238 3.667640 6.262188 2.363112 2.368749 8.063373 7.882201 4.567873 0.000000 4.035807 4.576171 6.195242 6.334068 1.018867 2.785333 4.242641 2.741010 4.936942 2.043584 5.190851 2.966144 2.254279 4.543527 4.924504 3.137670 4.713899 2.941637 2.375755 6.740088 6.518493 4.149914 1.627342 0.000000 5.748543 0.980892 2.390489 4.273061 5.938565 3.896061 4.085778 5.288717 3.261801 5.795108 1.949924 3.184331 3.897582 5.066501 4.414653 6.042039 3.423502 6.847060 5.418643 4.558895 5.146972 5.329433 6.544595 5.112294 0.000000 1.7082137 0.5104978 0.4628992 -10.03802 -9.94618 -9.94485 -9.91972 -9.90203 -9.89741 -1.04235 -0.95506 -0.94851 -0.82955 -0.81987 -0.72426 -0.67168 -0.63721 -0.58831 -0.54936 -0.53896 -0.48738 -0.46136 -0.44184 -0.43623 -0.42047 -0.41096 -0.40384 -0.39726 -0.38559 -0.37614 -0.36179 -0.35008 -0.33118 -0.32418 -0.31807 -0.30436 -0.28493 -0.26825 -0.23855 -0.22368 -0.18716 -0.18398 -0.04749 0.03359 0.04176 0.05070 0.06542 0.10114 0.11073 0.11690 0.12401 0.13071 0.14529 0.15061 0.15760 0.16475 0.17526 0.17760 0.18522 0.20032 0.20378 0.21017 0.22035 0.23587 0.23884 0.25828 0.28828 0.29519 0.30693 0.32640 0.33716 0.34353 0.36973 0.37518 0.38509 0.39350 0.41210 0.42163 0.44783 0.46087 0.48728 0.48942 0.49371 0.50563 0.50993 0.52609 0.57070 0.57914 0.60001 0.62973 0.65974 0.67916 0.68526 0.72418 0.73701 0.78214 0.80241 0.81645 0.82791 0.85475 0.87028 0.89803 0.92599 0.94677 0.95343 0.96823 0.97998 0.99538 1.02150 1.02526 1.03988 1.05823 1.10431 1.12090 1.14809 1.16553 1.22343 1.28044 1.31142 1.39207 1.45424 1.53968 1.61722 1.66419 1.72209 22.39482 22.50027 22.58281 22.61950 22.65443 22.68221 31.46885 31.49329 41.45407 41.50639 41.53695 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 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 -18.81913 -18.76858 -18.75776 -13.97951 -13.97500 -10.03802 -9.94618 -9.94485 -9.91972 -9.90203 -9.89741 -1.04235 -0.95506 -0.94851 -0.82955 -0.81987 -0.72426 -0.67168 -0.63721 -0.58831 -0.54936 -0.53896 -0.48738 -0.46136 -0.44184 -0.43623 -0.42047 -0.41096 -0.40384 -0.39726 -0.38559 -0.37614 -0.36179 -0.35008 -0.33118 -0.32418 -0.31807 -0.30436 -0.28493 -0.26825 -0.23855 -0.22368 -0.18716 -0.18398 -0.04749 0.03359 0.04176 0.05070 0.06542 0.10114 0.11073 0.11690 0.12401 0.13071 0.14529 0.15061 0.15760 0.16475 0.17526 0.17760 0.18522 0.20032 0.20378 0.21017 0.22035 0.23587 0.23884 0.25828 0.28828 0.29519 0.30693 0.32640 0.33716 0.34353 0.36973 0.37518 0.38509 0.39350 0.41210 0.42163 0.44783 0.46087 0.48728 0.48942 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0.11836 0.08335 0.58933 0.32552 -0.88323 -0.76591 -0.91606 -0.81909 0.25793 1.13299 0.63285 -0.16566 -0.32474 -0.09588 -0.46301 0.49101 -0.35415 -0.11458 0.20660 0.41567 0.24969 -0.14526 0.14674 -0.03065 -0.15436 -0.01394 -0.01954 0.01318 0.00864 -0.03964 0.04613 0.02925 -0.09639 0.00067 0.00735 0.00608 -0.00242 0.00034 -0.00002 0.00002 0.00001 0.00009 0.00036 0.00006 0.00005 0.00002 -0.00002 -0.00001 0.09347 -0.08982 -0.00036 -0.01485 0.00045 -0.02644 0.07852 -0.10595 -0.11823 -0.10517 -0.10295 -0.03976 0.00685 0.00638 -0.00490 -0.06946 0.03811 0.01655 0.02368 0.01012 0.06417 -0.06563 -0.01738 -0.09145 0.05833 0.02749 0.02552 -0.00174 -0.01027 -0.00677 -0.00170 0.00703 0.01684 0.00658 0.18802 -0.01131 0.00827 0.03121 0.00092 0.06116 -0.01983 0.00084 -0.03019 -0.00994 -0.00396 -0.04668 -0.01308 -0.04558 -0.00624 -0.01892 0.00324 -0.07350 -0.00991 -0.03529 -0.03737 -0.01190 0.00311 0.02846 0.02641 -0.00682 0.00616 -0.01334 -0.07205 0.01818 -0.03292 -0.02372 0.08873 -0.05040 -0.03987 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-0.47904 -0.09631 -0.33413 -0.22636 -0.39332 0.07811 -0.13330 -0.20529 -0.09344 -0.05200 0.21062 0.03596 -0.00055 -0.09895 0.25701 -0.29862 0.26657 -0.04483 -0.25227 0.07201 -0.34706 0.56992 -0.22693 0.44226 -0.06735 0.00181 0.09126 -0.09621 -0.00191 -0.05354 -0.08019 -0.41137 0.00178 0.00747 0.00173 -0.03799 0.00592 0.22679 -0.58279 1.04604 1.07773 -0.26205 0.08466 -0.76230 -0.37301 0.77528 0.30017 0.67283 0.23304 0.34601 -0.40428 0.64478 -0.03365 -0.09986 0.04819 -0.41273 -0.04519 -0.06123 -0.07194 -0.11219 -0.65407 -0.01042 -0.12109 0.06783 0.07328 -0.02599 0.33478 -0.15858 0.45629 0.00040 -0.02386 0.04958 -0.05104 -0.02999 -0.02216 0.00086 -0.00966 0.00220 0.00219 -0.00700 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13229 0.85953 0.94350 0.90205 1.33865 1.14276 0.98499 0.51877 0.39956 0.19799 1.13230 0.85942 0.95189 0.86921 1.24759 1.02353 1.20540 0.47981 0.21272 0.42085 1.13249 0.85919 0.97621 0.83536 1.03151 1.28253 1.08234 0.30840 0.44237 0.26142 1.15939 0.83095 0.84568 0.78896 1.13367 0.96179 0.96990 0.45125 0.22415 0.14538 1.15941 0.83100 0.84540 0.78987 0.95783 0.99344 1.10935 0.15577 0.25662 0.42965 1.17425 0.81418 0.72490 0.61522 0.86909 0.89425 0.92336 0.04379 0.13874 0.25348 1.17428 0.81412 0.72745 0.61545 0.85438 0.88370 0.93389 0.05811 0.15487 0.17624 1.17440 0.81404 0.74377 0.51372 0.89805 0.84691 0.81944 0.01750 0.12905 0.09306 1.17429 0.81408 0.73371 0.57556 0.85375 0.85592 0.91567 0.03881 0.06191 0.22318 1.17430 0.81419 0.73519 0.62215 0.92696 0.87607 0.84759 0.20724 0.15079 0.13864 1.17460 0.81387 0.81222 0.20988 0.76597 0.82378 0.86564 0.15094 0.08606 0.13140 0.51959 0.27503 0.51714 0.26880 0.51642 0.26498 0.51322 0.26255 0.52064 0.23912 0.51712 0.22137 0.51799 0.23221 0.52321 0.30484 0.50574 0.22473 0.51075 0.22869 0.49967 0.17721 0.51091 0.21992 0.51126 0.23180 0.47832 0.14464 2.0241 -2.6509 -0.5838 3.3860 -81.6717 -59.6258 -67.7330 -6.2220 -6.1830 6.6241 -11.9949 10.0510 1.9438 -6.2220 -6.1830 6.6241 50.0434 -26.2415 -8.6275 -25.4122 -33.0532 -16.3842 -6.7794 3.4251 0.3541 0.9681 -2438.1463 -473.6880 -292.0613 -20.3234 -51.1062 -9.6371 39.4423 -37.7324 0.1433 -385.3922 -508.9213 -127.9509 21.3766 40.5780 15.1894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07580000000002 AuxInfo=1/0/N:6,7,10,8,9,11,5,4,1,2,3/CRV:6.3,11.1/rA:25OOO1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s4s7;s5s8;s2s3s9;s6;s6;s7;s7;s8;s9;s10;s10;s4;s4;s1;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.313434 0.000000 5.195226 2.319746 0.000000 5.412973 3.563034 2.830218 0.000000 3.787910 5.597281 6.892969 6.785211 0.000000 2.496854 3.277272 3.983902 3.937974 3.050443 0.000000 3.009398 3.291644 3.262297 2.554511 4.455967 1.543803 0.000000 1.481302 4.759111 5.228309 5.117020 2.507104 1.541235 2.565709 0.000000 4.491847 2.431691 2.471395 1.473735 5.471580 2.626608 1.567566 3.989780 0.000000 2.474965 5.422294 6.291115 6.468462 1.471452 2.575709 3.952143 1.548909 5.199803 0.000000 4.851734 1.399636 1.251162 2.408417 5.955392 3.124331 2.528960 4.546288 1.524824 5.558489 0.000000 2.775920 2.732706 3.555361 4.286478 3.412960 1.110768 2.194414 2.174433 2.903071 2.813857 2.816035 0.000000 3.437646 3.321795 4.546843 4.201798 2.664885 1.108176 2.179346 2.163329 2.846167 2.772643 3.477066 1.781301 0.000000 3.329445 4.220921 4.202230 2.736414 4.572094 2.172961 1.109208 2.779413 2.161541 4.211895 3.460750 3.101121 2.523812 0.000000 2.672008 3.759520 3.067223 2.810439 5.074977 2.187848 1.106676 2.817499 2.194379 4.273900 2.764035 2.553588 3.099270 1.777961 0.000000 2.048449 5.440205 5.840551 5.190038 2.763652 2.181370 2.782420 1.103737 4.246085 2.171479 5.110171 3.092260 2.534637 2.537257 3.118155 0.000000 5.050647 2.457325 3.292074 2.116105 5.232004 2.818400 2.186461 4.241181 1.105147 5.264792 2.139982 3.178681 2.588097 2.520704 3.095683 4.420268 0.000000 2.644292 6.473496 7.163606 7.264407 2.106408 3.501401 4.715697 2.153168 6.089363 1.104657 6.510861 3.800379 3.771065 4.838223 4.898471 2.452796 6.216112 0.000000 2.704092 5.176127 6.060542 6.726534 2.173603 2.846759 4.278357 2.175463 5.392948 1.119504 5.438473 2.628956 3.171840 4.784738 4.479119 3.082544 5.530352 1.784244 0.000000 5.469093 3.881156 2.478600 1.025741 7.344915 4.361321 2.937720 5.444449 2.100115 6.843106 2.542836 4.571283 4.830859 3.256583 2.798722 5.596801 2.980511 7.588712 7.007739 0.000000 5.578854 4.413730 3.818614 1.023654 6.882705 4.227726 2.792253 5.230693 2.107083 6.633007 3.341017 4.796812 4.414201 2.547950 3.113589 5.084755 2.506191 7.347141 7.047394 1.711616 0.000000 0.992706 5.028166 4.886641 5.627846 4.054999 2.684235 3.321654 2.024906 4.627324 2.672816 4.665658 2.544346 3.677310 3.906566 2.897231 2.878736 5.235321 2.959891 2.472178 5.596074 5.959591 0.000000 4.511137 6.572429 7.907089 7.765815 1.020506 4.058443 5.436206 3.351651 6.473000 2.123572 6.972354 4.405146 3.656752 5.472447 6.030693 3.465886 6.195669 2.310259 2.760956 8.338711 7.814897 4.796208 0.000000 4.293697 4.985248 6.554761 6.582018 1.021531 2.996892 4.439887 2.965725 5.195041 2.125818 5.547911 3.180253 2.384800 4.690269 5.166735 3.376088 4.829663 2.984591 2.458310 7.188557 6.773496 4.417511 1.703087 0.000000 5.802440 0.996897 2.391669 4.287940 6.214720 4.009816 4.094659 5.399759 3.294437 5.953209 1.965868 3.259113 4.151235 5.092781 4.383296 6.186068 3.432107 6.988428 5.534823 4.429537 5.213167 5.362694 7.163636 5.575748 0.000000 1.6579057 0.4842147 0.4547702 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22428 LenC2= 4168 LenP2D= 14304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.29D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -571.157625159057 -571.265865334180 -0.108240175123 -571.365856961940 -0.099991627760 -570.521324285629 0.844532676311 -571.379187814415 -0.857863528785 -571.473899053279 -0.094711238864 -571.476109112613 -0.002210059335 -571.476324898908 -0.000215786294 -571.476356783856 -0.000031884948 -571.476358394926 -0.000001611071 -571.476303959945 0.000054434981 -571.476304068481 -0.000000108536 -571.476304067495 0.000000000986 -571.476304181839 -0.000000114344 -571.476304189127 -0.000000007288 -571.476304189248 -0.000000000121 -571.476304189262 -0.000000000014 -571.476304189262 0.000000000000 -571.476304189 18 5.695811719544e+02 -2.656096860615e+03 8.559899892312e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418840. IVT= 77664 IEndB= 77664 NGot= 4160749568 MDV= 4114673469 LenX= 4114673469 LenY= 4114653984 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.96335717e-01 -1.04293729e+00 -2.29694308e-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 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003979308 0.029131020 -0.008861084 0.015252090 -0.022011613 0.015545489 -0.019854761 0.010807904 -0.033166563 -0.011958039 0.009498079 0.006701768 0.001949443 -0.006442765 0.008777980 0.009649060 -0.002081015 0.000497375 0.013856914 -0.012371136 -0.005055702 0.000669730 -0.007525269 0.016648232 -0.003096624 0.006674012 0.000968191 -0.001021354 0.000238853 -0.000205796 0.008693915 0.011288481 0.022171202 -0.001849480 -0.007424670 -0.005881696 0.000219077 -0.005469624 0.005678639 -0.000890951 0.003653786 0.005812021 -0.002035709 0.003892602 -0.003839315 0.002918693 0.004493677 0.002739474 0.002860349 -0.004589128 0.002953431 0.002572692 0.006222973 0.001248365 -0.007145754 -0.001304473 -0.017759885 -0.007346135 0.000364362 -0.011977292 -0.001037846 0.003308951 0.011993542 -0.003819840 -0.006575484 -0.016358992 0.012270257 -0.002799671 0.004354505 -0.009892736 -0.004298636 0.006535734 -0.004942298 -0.006681217 -0.009519625 0.033166563 0.009911730 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -571.492426966259 -571.492483698637 -0.000056732379 -571.492482153317 0.000001545320 -571.492484272634 -0.000002119316 -571.492484391182 -0.000000118549 -571.492484417621 -0.000000026439 -571.492484418239 -0.000000000618 -571.492484418315 -0.000000000076 -571.492484418315 0.000000000000 -571.492484418 9 5.688327862268e+02 -2.634243850722e+03 8.457577148939e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418840. IVT= 77664 IEndB= 77664 NGot= 4160749568 MDV= 4114673469 LenX= 4114673469 LenY= 4114653984 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= 9591 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 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 -18.818282 -18.772574 -18.754983 -13.978434 -13.975165 -10.040614 -9.948647 -9.943150 -9.924795 -9.899306 -9.896912 -1.023253 -0.942657 -0.921724 -0.811928 -0.801922 -0.714982 -0.666152 -0.628104 -0.577561 -0.536874 -0.526022 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2.771338 3.029242 3.014203 2.953187 2.895745 3.241027 2.870046 2.762265 2.873292 2.806998 2.888283 2.963791 2.950723 2.717844 2.696839 2.752225 2.670664 2.852408 2.926709 2.884973 3.125713 3.143255 3.358204 4.579434 4.884709 5.157816 57.407954 57.412161 57.408383 57.392766 57.384260 57.376301 80.073849 80.072923 105.854262 105.850116 105.841665 5.688327862268D+02 PT911.600S 2017-06-15T09:09:20.000+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 O O O N N C C C C C C H H H H H H H H H H H H H H -0.420085 -0.402704 -0.211818 -0.511124 -0.528320 -0.451271 -0.392496 -0.049935 -0.246881 -0.493129 0.165640 0.205379 0.214059 0.218604 0.224226 0.240245 0.261514 0.249796 0.171951 0.269525 0.260558 0.323116 0.269169 0.256945 0.377036 0.00000 -10.04061 -9.94865 -9.94315 -9.92480 -9.89931 -9.89691 -1.02325 -0.94266 -0.92172 -0.81193 -0.80192 -0.71498 -0.66615 -0.62810 -0.57756 -0.53687 -0.52602 -0.47999 -0.45746 -0.43596 -0.42494 -0.42081 -0.41033 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13238 0.85946 0.94758 0.91571 1.33426 1.12652 0.96857 0.53065 0.41025 0.21660 1.13239 0.85934 0.95603 0.88945 1.24078 1.02356 1.17625 0.48725 0.24593 0.40334 1.13254 0.85915 0.97750 0.84969 1.03005 1.26231 1.08262 0.33001 0.43711 0.27573 1.15927 0.83119 0.82884 0.77751 1.08412 1.00097 1.00033 0.40454 0.28729 0.21115 1.15923 0.83135 0.82409 0.74746 0.97157 1.04908 1.07573 0.20675 0.33387 0.38732 1.17428 0.81422 0.72425 0.61904 0.86372 0.88695 0.91888 0.04988 0.13912 0.23894 1.17433 0.81415 0.72606 0.63057 0.84226 0.87917 0.92763 0.05011 0.15429 0.18121 1.17451 0.81402 0.74674 0.51999 0.89245 0.85143 0.77926 0.02581 0.13218 0.08027 1.17435 0.81411 0.73294 0.58287 0.84659 0.85575 0.89484 0.02764 0.06692 0.17432 1.17436 0.81424 0.73256 0.62897 0.91996 0.87160 0.82826 0.19213 0.16031 0.14402 1.17472 0.81385 0.81475 0.24734 0.74357 0.79891 0.86697 0.15956 0.08218 0.12586 0.51299 0.28240 0.51065 0.27590 0.51223 0.28493 0.50938 0.25950 0.51767 0.25195 0.51366 0.24661 0.51418 0.24743 0.51295 0.30952 0.49466 0.21144 0.50199 0.22919 0.49036 0.18889 0.50178 0.21271 0.50229 0.22456 0.47298 0.15240 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N C C C C C C H H H H H H H H H H H H H H -0.441977 -0.414319 -0.236721 -0.585213 -0.586441 -0.429272 -0.379793 -0.016649 -0.170321 -0.466407 0.172296 0.204615 0.213447 0.202843 0.231120 0.230383 0.239732 0.238395 0.177532 0.293903 0.268824 0.320748 0.285508 0.273143 0.374624 0.00000 9.08986047e-01 -1.01042573e+00 6.56890882e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3104 -2.5682 0.1670 3.4586 -72.3886 -62.1848 -66.9953 -6.7522 -0.3597 7.0019 -5.1991 5.0048 0.1943 -6.7522 -0.3597 7.0019 64.3144 -21.4871 -4.6559 -27.3741 -30.2953 4.6309 2.5310 -3.8267 6.1874 -9.0244 -2284.6425 -470.9350 -337.5623 -28.4649 74.8919 7.5137 41.7593 -21.4180 6.1013 -406.0814 -506.8817 -123.6095 10.4321 53.0996 9.4835 0 -571.4924844 8.811E-9 5.76E-5 -3.8653917,3.7209303,0.1444614,-5.0201015,-0.2674106,5.2057733 C01 [X(C6H14N2O3)] 0.908986 -1.0104257 0.0656891 @ -0.000020180 0.000036687 -0.000127945 0.000010677 -0.000164462 0.000001888 0.000027025 -0.000053302 0.000062923 0.000087866 -0.000001143 0.000072885 -0.000006164 0.000078318 0.000027936 0.000038649 0.000036391 0.000046071 0.000000107 0.000158705 0.000022534 0.000029768 -0.000190908 0.000093200 -0.000081697 -0.000076453 0.000027405 -0.000024424 0.000073496 -0.000051448 -0.000012973 0.000208850 -0.000088195 0.000003748 0.000010828 -0.000021527 -0.000011544 0.000006243 -0.000004911 0.000008817 -0.000032248 -0.000024647 -0.000011341 -0.000036191 0.000020344 0.000004624 -0.000002308 0.000001775 -0.000006408 -0.000027915 -0.000046966 -0.000024598 -0.000000931 0.000004778 0.000024385 0.000013673 0.000008010 -0.000031793 -0.000036871 0.000026316 -0.000019111 0.000049283 -0.000068505 -0.000002473 0.000031090 0.000033592 0.000013315 -0.000055056 -0.000014666 0.000005172 -0.000029015 0.000005622 -0.000001448 0.000003240 -0.000006467 148.07580000000002 AuxInfo=1/0/N:6,7,10,8,9,11,5,4,1,2,3/CRV:6.3,11.1/rA:25OOO1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s4s7;s5s8;s2s3s9;s6;s6;s7;s7;s8;s9;s10;s10;s4;s4;s1;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000083229 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 148.07580000000002 0 1 AuxInfo=1/0/N:6,7,10,8,9,11,5,4,1,2,3/CRV:6.3,11.1/rA:25OOO1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s4s7;s5s8;s2s3s9;s6;s6;s7;s7;s8;s9;s10;s10;s4;s4;s1;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12799.inp" -scrdir="/scratch/" chk=000083229-Freq.chk nprocshared=8 mem=31GB #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 000083229 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 1 1 1 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 (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| 0.000205 0.000056 0.044287 0.014112 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.658659e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 648.1608570662 138 320 138 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07580000000002 AuxInfo=1/0/N:6,7,10,8,9,11,5,4,1,2,3/CRV:6.3,11.1/rA:25OOO1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s4s7;s5s8;s2s3s9;s6;s6;s7;s7;s8;s9;s10;s10;s4;s4;s1;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.313433 0.000000 5.195226 2.319746 0.000000 5.412974 3.563033 2.830219 0.000000 3.787910 5.597281 6.892969 6.785212 0.000000 2.496854 3.277272 3.983902 3.937974 3.050443 0.000000 3.009398 3.291643 3.262296 2.554511 4.455967 1.543803 0.000000 1.481302 4.759111 5.228310 5.117020 2.507105 1.541236 2.565709 0.000000 4.491847 2.431691 2.471395 1.473734 5.471581 2.626608 1.567565 3.989781 0.000000 2.474965 5.422294 6.291116 6.468463 1.471452 2.575710 3.952144 1.548909 5.199804 0.000000 4.851734 1.399635 1.251163 2.408417 5.955392 3.124331 2.528959 4.546288 1.524824 5.558489 0.000000 2.775920 2.732706 3.555361 4.286479 3.412960 1.110769 2.194414 2.174433 2.903072 2.813858 2.816035 0.000000 3.437646 3.321794 4.546843 4.201798 2.664885 1.108176 2.179346 2.163329 2.846167 2.772643 3.477066 1.781301 0.000000 3.329446 4.220920 4.202230 2.736414 4.572094 2.172960 1.109209 2.779413 2.161541 4.211895 3.460750 3.101121 2.523812 0.000000 2.672009 3.759520 3.067223 2.810439 5.074977 2.187849 1.106676 2.817500 2.194379 4.273900 2.764035 2.553588 3.099270 1.777961 0.000000 2.048449 5.440204 5.840550 5.190038 2.763652 2.181369 2.782419 1.103737 4.246085 2.171479 5.110170 3.092260 2.534636 2.537257 3.118156 0.000000 5.050646 2.457324 3.292074 2.116105 5.232004 2.818399 2.186460 4.241181 1.105146 5.264792 2.139981 3.178681 2.588097 2.520703 3.095683 4.420267 0.000000 2.644292 6.473495 7.163607 7.264408 2.106409 3.501402 4.715697 2.153168 6.089363 1.104657 6.510861 3.800380 3.771065 4.838223 4.898472 2.452797 6.216113 0.000000 2.704092 5.176126 6.060541 6.726534 2.173603 2.846759 4.278356 2.175463 5.392949 1.119504 5.438473 2.628956 3.171840 4.784737 4.479119 3.082544 5.530352 1.784244 0.000000 5.469093 3.881156 2.478600 1.025742 7.344916 4.361321 2.937719 5.444449 2.100115 6.843106 2.542836 4.571283 4.830859 3.256584 2.798721 5.596801 2.980511 7.588713 7.007739 0.000000 5.578854 4.413729 3.818614 1.023654 6.882706 4.227725 2.792252 5.230692 2.107082 6.633007 3.341017 4.796813 4.414200 2.547950 3.113589 5.084755 2.506191 7.347142 7.047394 1.711616 0.000000 0.992706 5.028165 4.886641 5.627847 4.054999 2.684236 3.321654 2.024906 4.627325 2.672816 4.665659 2.544347 3.677310 3.906566 2.897232 2.878736 5.235321 2.959891 2.472178 5.596075 5.959591 0.000000 4.511136 6.572428 7.907089 7.765815 1.020506 4.058443 5.436206 3.351651 6.473000 2.123572 6.972353 4.405146 3.656752 5.472447 6.030694 3.465885 6.195669 2.310259 2.760956 8.338711 7.814897 4.796208 0.000000 4.293697 4.985248 6.554762 6.582019 1.021531 2.996892 4.439887 2.965726 5.195042 2.125819 5.547911 3.180253 2.384800 4.690269 5.166735 3.376088 4.829663 2.984591 2.458310 7.188558 6.773496 4.417512 1.703086 0.000000 5.802440 0.996898 2.391669 4.287941 6.214720 4.009817 4.094659 5.399760 3.294438 5.953209 1.965868 3.259113 4.151235 5.092781 4.383296 6.186068 3.432107 6.988429 5.534823 4.429537 5.213167 5.362694 7.163636 5.575749 0.000000 C6H14N2O3 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 0 148.07580000000002 AuxInfo=1/0/N:6,7,10,8,9,11,5,4,1,2,3/CRV:6.3,11.1/rA:25OOO1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s4s7;s5s8;s2s3s9;s6;s6;s7;s7;s8;s9;s10;s10;s4;s4;s1;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.6579058 0.4842147 0.4547702 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22428 LenC2= 4168 LenP2D= 14304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.29D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -571.183240886405 -571.286120542952 -0.102879656547 -571.368648483765 -0.082527940812 -570.585285070235 0.783363413530 -571.410609842158 -0.825324771924 -571.489223452361 -0.078613610203 -571.492060270302 -0.002836817941 -571.492590918647 -0.000530648345 -571.492625967032 -0.000035048385 -571.492628753846 -0.000002786815 -571.492497249643 0.000131504203 -571.492497307579 -0.000000057936 -571.492497328927 -0.000000021348 -571.492497413507 -0.000000084580 -571.492497423489 -0.000000009982 -571.492497423722 -0.000000000232 -571.492497423760 -0.000000000038 -571.492497423748 0.000000000011 -571.492497424 18 5.688327184298e+02 -2.634243717895e+03 8.457576449753e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419072. IVT= 77896 IEndB= 77896 NGot= 4160749568 MDV= 4114673237 LenX= 4114673237 LenY= 4114653752 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749176 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348533. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.30D-15 1.28D-09 XBig12= 8.37D+01 2.88D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.30D-15 1.28D-09 XBig12= 2.41D+01 1.95D+00. 75 vectors produced by pass 2 Test12= 5.30D-15 1.28D-09 XBig12= 4.22D-02 2.38D-02. 75 vectors produced by pass 3 Test12= 5.30D-15 1.28D-09 XBig12= 1.35D-05 3.33D-04. 36 vectors produced by pass 4 Test12= 5.30D-15 1.28D-09 XBig12= 7.16D-10 2.79D-06. 3 vectors produced by pass 5 Test12= 5.30D-15 1.28D-09 XBig12= 5.68D-14 3.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 339 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.856 5.102 85.236 -5.548 0.889 82.368 132.833 11.039 142.592 -19.833 -8.246 145.599 (Enter /mnt/data/applications/G09/g09/l716.exe) PT570S 2017-06-15T09:10:40.000+02:00 -18.81828 -18.77258 -18.75499 -13.97844 -13.97517 -10.04061 -9.94865 -9.94315 -9.92480 -9.89931 -9.89691 -1.02325 -0.94266 -0.92173 -0.81193 -0.80192 -0.71498 -0.66615 -0.62810 -0.57756 -0.53687 -0.52602 -0.47999 -0.45747 -0.43596 -0.42494 -0.42081 -0.41033 -0.40145 -0.39227 -0.37369 -0.37176 -0.36027 -0.34107 -0.32585 -0.31432 -0.30892 -0.29827 -0.28012 -0.26804 -0.23968 -0.22181 -0.18191 -0.17722 -0.05613 0.03123 0.03963 0.05355 0.06854 0.10205 0.10956 0.11500 0.12517 0.12842 0.13755 0.14059 0.15097 0.15773 0.16705 0.17302 0.18048 0.19533 0.20418 0.21101 0.21941 0.22367 0.23671 0.25427 0.28109 0.29083 0.30634 0.32331 0.32802 0.34193 0.36806 0.37116 0.38546 0.39553 0.40671 0.41863 0.44875 0.46777 0.47123 0.47388 0.48559 0.49530 0.50920 0.51756 0.55573 0.58287 0.59316 0.62965 0.66628 0.67276 0.68385 0.72063 0.75931 0.76717 0.80286 0.81308 0.82253 0.83292 0.86180 0.88697 0.91833 0.93986 0.94615 0.96685 0.99301 1.00053 1.01395 1.01705 1.02854 1.06547 1.08916 1.10368 1.13638 1.17749 1.22786 1.25314 1.28489 1.36313 1.38895 1.50084 1.62263 1.65340 1.72212 22.38764 22.49011 22.58494 22.61543 22.64408 22.67617 31.45074 31.48828 41.45206 41.50092 41.53397 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N C C C C C C H H H H H H H H H H H H H H -0.441972 -0.414324 -0.236727 -0.585181 -0.586443 -0.429321 -0.379659 -0.016689 -0.170389 -0.466383 0.172305 0.204617 0.213461 0.202827 0.231098 0.230384 0.239727 0.238396 0.177527 0.293901 0.268819 0.320752 0.285509 0.273143 0.374624 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N N C C C C C C -0.121220 -0.039700 -0.236727 -0.022462 -0.027791 -0.011244 0.054265 0.213696 0.069338 -0.050460 0.172305 0.00000 9.46344364e-01 9.75032547e-01 -7.25037862e-02 9.78560575e+01 5.10237197e+00 8.52362751e+01 -5.54769456e+00 8.88507583e-01 8.23680185e+01 -10.3380 -0.0005 -0.0004 0.0006 6.1579 11.4352 23.3540 34.6932 63.7771 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0808 34.5658 63.7317 86.1053 125.2002 141.7394 177.7989 196.3743 211.9460 236.9501 290.6471 291.6108 308.0082 340.3278 424.6152 429.1996 484.0093 509.7584 553.7013 593.3698 604.7240 631.7671 718.5190 752.2102 792.5419 826.8119 906.0039 977.6732 1013.4790 1017.5570 1045.3907 1055.6111 1071.7871 1098.1139 1113.1910 1131.8833 1157.7135 1177.8843 1232.0823 1253.0508 1262.9492 1286.9240 1313.0038 1315.3827 1316.5017 1350.9575 1360.3287 1369.6176 1401.9076 1449.4597 1465.1764 1465.8938 1615.4355 1646.4384 1672.6015 2862.5339 2957.3418 2978.7012 3017.0973 3025.8575 3046.9494 3055.5647 3064.3607 3458.8480 3495.5498 3502.7548 3532.0331 3594.1055 3629.8869 5.8170 6.3490 4.2085 4.7919 2.1367 2.3106 1.2347 2.8868 2.3480 1.5071 2.3833 1.7099 1.7061 3.2021 3.5541 3.8442 2.4887 2.2322 1.4913 2.0048 2.0528 1.3034 3.2176 2.1049 2.3349 1.5992 1.8060 4.0558 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