Gaussian 09 GINC-KIMIK2067 CBGUSER 000291868 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 170.10119999999995 0 1 AuxInfo=1/0/N:13,11,12,9,10,5,6,7,8,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1/rA:20OO1O1NCC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;;s4;s2s4s5;s1s3s5;s6;s6;s9;s10;s11s12;s5;s5;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3081.inp" -scrdir="/scratch/" chk=000291868.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000291868 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 3 4 4 5 5 5 5 6 6 9 9 10 10 11 11 12 12 13 4 8 7 8 6 7 7 8 14 15 9 10 11 16 12 17 13 18 13 19 20 1.4308 1.4218 1.2002 1.1936 1.4435 1.4487 1.5136 1.4998 1.1144 1.1124 1.4062 1.4057 1.3962 1.0934 1.3958 1.0912 1.3988 1.0905 1.399 1.0903 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 6 7 7 7 8 8 14 4 4 9 2 2 4 1 1 3 6 6 11 6 6 12 9 9 13 10 10 13 11 11 12 1 4 4 4 5 5 5 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 8 6 7 7 8 14 15 14 15 15 9 10 10 4 5 5 3 5 5 11 16 16 12 17 17 13 18 18 13 19 19 12 20 20 109.1597 110.3387 109.5915 125.1415 105.0998 111.4198 111.8806 111.8788 112.435 104.3106 118.6752 120.0569 121.13 123.9009 129.287 106.5428 117.608 108.6778 133.7133 118.795 120.9156 120.2876 118.9945 120.3565 120.6481 120.6421 119.3823 119.9756 120.4654 119.5435 119.9909 119.9724 120.017 120.0105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 4 4 1 1 7 7 1 1 6 6 8 8 14 14 15 15 7 7 14 14 15 15 4 4 10 10 4 4 9 9 6 6 16 16 6 6 17 17 9 9 18 18 10 10 19 19 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 8 8 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 7 3 5 9 10 9 10 2 5 2 5 2 4 2 4 2 4 1 3 1 3 1 3 11 16 11 16 12 17 12 17 13 18 13 18 13 19 13 19 12 20 12 20 11 20 11 20 -150.3573 -8.7729 -176.4971 3.8105 168.1146 -16.1045 33.829 -150.3901 -175.4872 9.9892 -40.9246 144.5517 178.5119 -7.3622 -60.1253 114.0007 56.2134 -129.6606 2.2732 -177.3496 -118.789 61.5882 124.212 -55.4108 175.5846 -3.9288 -0.1492 -179.6626 -175.7252 3.9362 -0.0497 179.6116 0.2847 -179.7325 179.8013 -0.216 0.1163 179.964 -179.544 0.3036 -0.2219 179.9202 179.7955 -0.0624 0.0171 179.875 -179.8298 0.028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 120 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 3994 LenP2D= 14155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 8.43D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00332 0.00616 0.00846 0.01135 0.01752 0.02019 0.02067 0.02084 0.02100 0.02116 0.02121 0.02124 0.02127 0.02147 0.03198 0.05153 0.06888 0.09046 0.11357 0.15954 0.15994 0.16001 0.16008 0.16028 0.21698 0.22002 0.22113 0.23736 0.24483 0.25027 0.25399 0.27105 0.29613 0.31455 0.32132 0.32351 0.32568 0.34305 0.34680 0.34763 0.34805 0.35008 0.37608 0.38405 0.40821 0.41440 0.41839 0.42641 0.45534 0.45921 0.46551 0.47387 0.95961 1.13690 RFO step: Lambda=-2.45805021D-07. 1 2 0.00061374 0.00000027 0.00000097 0.00000096 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.79282 2.73423 2.37941 2.32895 2.69160 2.64336 2.88787 2.86210 2.08568 2.08567 2.68801 2.68059 2.66482 2.06304 2.66503 2.06380 2.67208 2.07007 2.67111 2.06983 2.06905 1.86863 2.00258 1.95743 2.32318 1.85164 1.93833 1.93875 1.93350 1.93379 1.86902 2.08496 2.08999 2.10824 2.19065 2.23072 1.86182 2.08730 1.88526 2.31062 2.07338 2.09505 2.11476 2.08071 2.09504 2.10743 2.11330 2.07398 2.09590 2.10759 2.07857 2.09702 2.08315 2.10020 2.09984 3.14066 0.00079 3.14054 -0.00087 -3.14056 0.00155 -0.00116 3.14095 -3.14144 -0.00036 0.00230 -3.13980 3.14088 -0.00019 -1.04008 2.10203 1.03807 -2.10300 0.00067 -3.14071 -2.10468 1.03712 2.10669 -1.03470 -3.14150 -0.00047 -0.00043 3.14061 3.14133 -0.00035 0.00025 -3.14142 0.00029 -3.14148 -3.14074 0.00068 0.00006 3.14151 -3.14145 0.00000 0.00002 3.14156 -3.14140 0.00014 -0.00020 3.14144 3.14154 -0.00001 0.00009 -0.00007 -0.00005 -0.00032 0.00000 -0.00010 0.00002 0.00005 0.00001 0.00000 -0.00007 0.00001 -0.00003 0.00004 -0.00004 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00008 -0.00003 -0.00005 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00012 0.00013 -0.00001 -0.00004 0.00002 0.00003 -0.00003 -0.00003 0.00006 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00004 0.00003 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00016 -0.00001 -0.00016 -0.00004 0.00001 0.00000 -0.00005 0.00006 0.00002 -0.00017 0.00017 0.00000 -0.00009 0.00005 0.00003 -0.00003 0.00004 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00034 0.00017 -0.00027 -0.00016 0.00018 0.00008 0.00041 0.00030 -0.00052 -0.00009 -0.00074 -0.00032 0.00043 -0.00001 0.00035 -0.00008 0.00038 -0.00006 0.00011 0.00023 0.00015 0.00027 0.00012 0.00024 -0.00008 -0.00017 0.00002 -0.00006 0.00010 0.00007 -0.00001 -0.00004 -0.00003 -0.00005 0.00005 0.00003 0.00000 -0.00001 0.00003 0.00002 0.00002 -0.00003 0.00004 0.00000 0.00000 0.00005 0.00001 0.00005 0.00015 -0.00011 -0.00001 -0.00024 -0.00001 -0.00018 0.00007 0.00012 0.00000 0.00000 -0.00008 -0.00003 -0.00003 0.00007 -0.00008 0.00002 -0.00007 -0.00002 0.00001 -0.00003 -0.00002 0.00016 0.00006 -0.00008 0.00002 0.00006 0.00015 -0.00024 0.00026 -0.00007 -0.00015 -0.00012 0.00014 -0.00002 -0.00001 -0.00002 0.00003 -0.00008 -0.00016 0.00024 0.00007 -0.00008 0.00001 -0.00001 0.00001 -0.00001 -0.00009 0.00005 0.00003 -0.00001 0.00001 0.00000 0.00005 -0.00004 -0.00001 -0.00020 -0.00080 0.00096 0.00087 -0.00139 -0.00132 -0.00063 -0.00056 0.00046 0.00038 -0.00029 -0.00037 0.00009 0.00016 0.00052 0.00060 0.00027 0.00035 -0.00065 -0.00076 -0.00102 -0.00112 -0.00094 -0.00105 -0.00005 0.00028 -0.00012 0.00020 -0.00004 0.00016 0.00003 0.00023 0.00014 0.00022 -0.00019 -0.00010 0.00004 0.00006 -0.00016 -0.00014 -0.00007 0.00008 -0.00016 0.00000 -0.00002 -0.00017 -0.00004 -0.00020 0.00017 -0.00011 -0.00002 -0.00023 0.00003 -0.00018 0.00005 0.00013 0.00001 0.00001 -0.00012 0.00000 -0.00004 0.00008 -0.00008 -0.00001 -0.00008 -0.00002 0.00000 -0.00003 -0.00003 0.00013 0.00022 -0.00009 -0.00013 0.00002 0.00016 -0.00024 0.00021 -0.00001 -0.00014 -0.00029 0.00031 -0.00002 -0.00010 0.00004 0.00006 -0.00011 -0.00012 0.00023 0.00008 -0.00010 0.00001 -0.00001 0.00003 -0.00002 -0.00008 0.00005 0.00003 -0.00001 0.00002 0.00000 0.00005 -0.00004 -0.00001 0.00014 -0.00064 0.00069 0.00071 -0.00121 -0.00124 -0.00022 -0.00025 -0.00006 0.00029 -0.00103 -0.00068 0.00052 0.00016 0.00088 0.00051 0.00065 0.00029 -0.00054 -0.00053 -0.00087 -0.00085 -0.00082 -0.00081 -0.00013 0.00011 -0.00010 0.00014 0.00006 0.00023 0.00003 0.00020 0.00011 0.00017 -0.00014 -0.00007 0.00003 0.00005 -0.00014 -0.00012 -0.00005 0.00006 -0.00011 -0.00001 -0.00002 -0.00013 -0.00004 -0.00014 2.79299 2.73412 2.37939 2.32872 2.69163 2.64318 2.88792 2.86223 2.08569 2.08568 2.68789 2.68058 2.66478 2.06312 2.66495 2.06380 2.67200 2.07004 2.67110 2.06979 2.06902 1.86876 2.00280 1.95734 2.32305 1.85166 1.93849 1.93851 1.93371 1.93378 1.86888 2.08467 2.09030 2.10822 2.19055 2.23076 1.86188 2.08720 1.88514 2.31084 2.07346 2.09495 2.11477 2.08070 2.09508 2.10741 2.11322 2.07403 2.09593 2.10758 2.07859 2.09702 2.08319 2.10016 2.09983 3.14080 0.00015 3.14124 -0.00016 3.14142 0.00030 -0.00138 3.14070 -3.14151 -0.00007 0.00126 -3.14048 3.14140 -0.00003 -1.03920 2.10255 1.03872 -2.10271 0.00013 -3.14124 -2.10555 1.03627 2.10586 -1.03550 3.14155 -0.00036 -0.00052 3.14075 3.14139 -0.00012 0.00028 -3.14123 0.00040 -3.14131 -3.14087 0.00061 0.00010 3.14156 -3.14158 -0.00012 -0.00003 -3.14157 -3.14151 0.00014 -0.00022 3.14131 3.14150 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000316 0.000044 0.002867 0.000614 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.979234e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 4 4 5 5 5 5 6 6 9 9 10 10 11 11 12 12 13 4 8 7 8 6 7 7 8 14 15 9 10 11 16 12 17 13 18 13 19 20 1.4779 1.4469 1.2591 1.2324 1.4243 1.3988 1.5282 1.5146 1.1037 1.1037 1.4224 1.4185 1.4102 1.0917 1.4103 1.0921 1.414 1.0954 1.4135 1.0953 1.0949 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 4 1 1 6 7 7 7 8 8 14 4 4 9 2 2 4 1 1 3 6 6 11 6 6 12 9 9 13 10 10 13 11 11 12 1 4 4 4 5 5 5 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 8 6 7 7 8 14 15 14 15 15 9 10 10 4 5 5 3 5 5 11 16 16 12 17 17 13 18 18 13 19 19 12 20 20 107.0646 114.7392 112.1524 133.1083 106.091 111.058 111.0819 110.7815 110.7982 107.087 119.4594 119.7475 120.7931 125.5147 127.8108 106.6744 119.5937 108.0175 132.3887 118.7959 120.0374 121.1667 119.2161 120.0371 120.7468 121.0833 118.8305 120.0862 120.7562 119.0934 120.1505 119.3555 120.3328 120.3117 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 8 8 4 4 1 1 7 7 1 1 6 6 8 8 14 14 15 15 7 7 14 14 15 15 4 4 10 10 4 4 9 9 6 6 16 16 6 6 17 17 9 9 18 18 10 10 19 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 8 8 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 7 3 5 9 10 9 10 2 5 2 5 2 4 2 4 2 4 1 3 1 3 1 3 11 16 11 16 12 17 12 17 13 18 13 18 13 19 13 19 12 20 12 20 11 20 11 179.9463 0.0452 179.9398 -0.05 180.0592 0.0886 -0.0662 179.9631 -179.9915 -0.0204 0.1315 -179.8974 179.9593 -0.011 -59.5922 120.4376 59.477 -120.4932 0.0383 -179.9497 -120.5894 59.4226 120.7043 -59.2837 180.0051 -0.0268 -0.0245 179.9435 179.9848 -0.0199 0.0145 -179.9902 0.0166 -179.9933 -179.9511 0.039 0.0037 179.9955 -179.9916 0.0002 0.0012 -180.0017 -179.9888 0.0083 -0.0115 179.9914 179.9968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10119999999995 AuxInfo=1/0/N:13,11,12,9,10,5,6,7,8,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1/rA:20OO1O1NCC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;;s4;s2s4s5;s1s3s5;s6;s6;s9;s10;s11s12;s5;s5;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.498015 0.000000 2.240329 4.739989 0.000000 1.430840 2.340704 3.431479 0.000000 2.374195 2.456042 2.479609 2.374508 0.000000 2.359406 3.050487 4.539392 1.443513 3.692697 0.000000 2.352890 1.200240 3.576506 1.448687 1.513582 2.567061 0.000000 1.421787 3.570399 1.193607 2.324680 1.499836 3.542837 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-0.42458 0.37243 -0.35423 -0.21231 -0.69006 0.14543 -0.07359 -0.15917 0.00836 -0.28999 -0.14519 -1.34258 1.78724 0.08011 2.90636 -0.25129 -0.49835 -0.95235 -0.09441 -0.20605 0.02720 1.01032 -0.19131 0.25433 0.64779 0.58456 0.27487 0.22609 -0.21396 -0.58079 0.30777 0.61443 0.89570 -0.47391 -0.91713 0.13881 0.06587 -0.56946 3.03275 -0.34891 1.83214 -2.21247 1.08965 -0.13180 -2.26147 -0.11499 0.07430 -0.09093 -0.06818 0.00387 -0.00070 0.15882 0.00253 0.03002 0.00444 -0.00272 -0.04168 -0.04894 -0.01133 0.00983 0.01196 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 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 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 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 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 1.13258 0.85896 0.97263 0.91903 1.04048 1.06825 1.25641 0.21370 0.31074 0.43072 1.13244 0.85920 0.97532 0.83700 1.26616 1.10455 1.04220 0.38660 0.21227 0.34682 1.13249 0.85915 0.98254 0.82234 1.18468 1.19084 1.02591 0.32913 0.28521 0.33002 1.15954 0.83053 0.85724 0.79110 0.94131 0.84087 1.17842 0.09976 0.03184 0.42266 1.17411 0.81421 0.72401 0.69255 0.91374 0.87490 0.95445 0.14693 0.09633 0.26356 1.17437 0.81404 0.76841 0.32627 0.78796 0.96614 0.83232 -0.10450 -0.14373 0.18510 1.17449 0.81407 0.79578 0.24130 0.88980 0.85860 0.76583 0.06064 0.06325 0.13624 1.17455 0.81398 0.80923 0.20875 0.79647 0.92770 0.75663 0.05159 0.09638 0.12594 1.17432 0.81410 0.75080 0.54452 0.92147 0.93740 0.78286 0.03357 0.15659 0.23580 1.17432 0.81409 0.75031 0.54272 0.93794 0.91781 0.78517 0.06533 0.14617 0.23521 1.17439 0.81411 0.75624 0.52013 0.92581 0.93412 0.75984 0.03451 0.07330 0.23113 1.17439 0.81413 0.75656 0.51251 0.91848 0.93964 0.76160 -0.02592 0.10848 0.23794 1.17438 0.81416 0.75563 0.51659 0.94355 0.91157 0.76873 0.15177 -0.02319 0.23381 0.49173 0.20621 0.49277 0.21270 0.50780 0.20127 0.51168 0.20865 0.51761 0.24774 0.51763 0.24663 0.51858 0.24609 -0.5905 1.0256 0.4426 1.2635 -65.7105 -80.1922 -75.9502 9.2798 -2.0045 1.4860 8.2405 -6.2413 -1.9992 9.2798 -2.0045 1.4860 -22.7372 -22.7919 8.2728 -25.2981 36.7620 -3.8061 17.2414 2.0544 4.1058 11.2280 -2257.8917 -778.9262 -122.9668 115.3748 -97.7247 -14.9953 57.8481 -34.6011 56.1933 -523.0645 -436.0895 -146.3037 27.9920 -18.7953 -2.0258 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:13,11,12,9,10,5,6,7,8,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1/rA:20OO1O1NCC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;;s4;s2s4s5;s1s3s5;s6;s6;s9;s10;s11s12;s5;s5;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.598967 0.000000 2.318108 4.858481 0.000000 1.477896 2.363975 3.516937 0.000000 2.396460 2.506007 2.515851 2.349206 0.000000 2.444329 3.103649 4.729710 1.424332 3.764139 0.000000 2.387441 1.259131 3.650319 1.398808 1.528194 2.590072 0.000000 1.446893 3.660634 1.232428 2.352163 1.514557 3.661698 2.431517 0.000000 3.765773 3.008568 5.964701 2.458630 4.537890 1.422435 3.087469 4.810608 0.000000 2.748876 4.494626 5.008085 2.458834 4.722023 1.418506 3.819246 4.181394 2.470100 0.000000 4.880491 4.365579 7.165097 3.739338 5.924213 2.438092 4.494376 6.068796 1.410163 2.827939 0.000000 4.158701 5.486091 6.402278 3.742305 6.066563 2.440066 5.021454 5.591223 2.835082 1.410273 2.440691 0.000000 5.050802 5.445304 7.364193 4.249919 6.582941 2.825588 5.304509 6.406730 2.459041 2.454714 1.414005 1.413489 0.000000 3.153237 2.878426 2.903262 3.108974 1.103696 4.470533 2.183025 2.167538 5.148725 5.445820 6.532700 6.768236 7.243224 0.000000 3.154172 2.878179 2.902846 3.109572 1.103691 4.471921 2.183323 2.167745 5.150252 5.447234 6.534533 6.769924 7.245130 1.775419 0.000000 4.145918 2.278578 6.136002 2.685665 4.306161 2.183989 2.778455 4.919028 1.091714 3.456127 2.184918 3.926756 3.452472 4.823280 4.824323 0.000000 2.349672 4.985912 4.377502 2.687720 4.643706 2.180777 4.079385 3.773222 3.457121 1.092117 3.920036 2.180921 3.446818 5.369184 5.370321 4.354468 0.000000 5.864161 4.781486 8.109334 4.617913 6.655507 3.427891 5.159996 6.969770 2.162946 3.923359 1.095432 3.436049 2.179991 7.207864 7.209730 2.503526 5.015445 0.000000 4.770755 6.519985 6.878638 4.621302 6.879019 3.429746 5.962078 6.216735 3.930377 2.165807 3.436443 1.095306 2.180111 7.583927 7.585603 5.022034 2.501257 4.346292 0.000000 6.113478 6.457430 8.418562 5.344812 7.676521 3.920481 6.382231 7.486625 3.449217 3.445968 2.182186 2.181495 1.094893 8.327131 8.329166 4.356615 4.351585 2.516094 2.516229 0.000000 1.7325576 0.5189055 0.4003157 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 3977 LenP2D= 14043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 8.87D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -626.425541132275 -625.883828782612 0.541712349663 -626.447231259393 -0.563402476781 -626.739660990944 -0.292429731551 -626.744339252716 -0.004678261773 -626.751555036696 -0.007215783980 -626.752364206972 -0.000809170276 -626.752474452315 -0.000110245343 -626.752491948618 -0.000017496302 -626.752493501837 -0.000001553219 -626.752508167933 -0.000014666096 -626.752508141563 0.000000026370 -626.752508323495 -0.000000181932 -626.752508346978 -0.000000023483 -626.752508361472 -0.000000014494 -626.752508362616 -0.000000001144 -626.752508362684 -0.000000000068 -626.752508362688 -0.000000000003 -626.752508362693 -0.000000000005 -626.752508363 19 6.245947180998e+02 -2.958039286914e+03 9.599177043325e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.32324350e-01 4.03499848e-01 1.74139046e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.004622739 -0.020144397 -0.001631416 -0.023486554 0.075232457 -0.006802910 0.049905786 -0.044515297 0.019682907 -0.011830405 0.019843220 0.014325113 0.012566403 0.010125798 0.001558189 0.008270156 0.005514181 -0.010880427 0.014318209 -0.067432370 -0.004304011 -0.028427251 0.030293187 -0.011634572 0.002936844 0.011428343 -0.003932385 0.009256229 -0.008078296 -0.000735456 -0.005728867 0.007232158 0.001255212 -0.004438927 -0.007250006 0.002897199 -0.012053909 -0.001744240 0.001403442 -0.005265196 -0.003841175 0.001705256 -0.004167883 -0.003925035 -0.002970601 0.000164444 -0.001850473 -0.000480956 0.000455218 0.000083863 -0.000269681 -0.001646032 0.002790729 -0.000175867 -0.000876961 -0.003154498 0.000766368 -0.004574041 -0.000608149 0.000224598 0.075232457 0.018328498 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -626.769228709685 -626.769304281668 -0.000075571982 -626.769302705383 0.000001576285 -626.769304752099 -0.000002046716 -626.769393275883 -0.000088523784 -626.769393168886 0.000000106997 -626.769393437874 -0.000000268988 -626.769393487906 -0.000000050032 -626.769393530916 -0.000000043010 -626.769393532005 -0.000000001089 -626.769393532129 -0.000000000124 -626.769393532164 -0.000000000035 -626.769393532173 -0.000000000009 -626.769393532 13 6.239223169063e+02 -2.934449174344e+03 9.485123937970e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 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 1.13268 0.85888 0.97901 0.92925 0.99682 1.03000 1.29668 0.19056 0.30293 0.46818 1.13254 0.85914 0.97714 0.86241 1.28682 1.04638 1.03800 0.41559 0.23464 0.37180 1.13258 0.85907 0.98667 0.84422 1.16486 1.18635 1.01352 0.32598 0.30648 0.34701 1.15939 0.83076 0.84434 0.74258 0.95162 0.84586 1.19970 0.12626 0.06123 0.41631 1.17414 0.81419 0.72624 0.69239 0.91280 0.86097 0.96020 0.14525 0.09003 0.26729 1.17438 0.81411 0.76837 0.30030 0.77986 0.96338 0.83792 -0.10570 -0.17237 0.20195 1.17449 0.81421 0.79066 0.22142 0.88510 0.84547 0.77201 0.06705 0.06345 0.15600 1.17466 0.81396 0.81240 0.22990 0.78555 0.91291 0.73337 0.03513 0.09212 0.14708 1.17435 0.81411 0.75226 0.55410 0.91503 0.93646 0.77265 0.04026 0.15574 0.23611 1.17434 0.81411 0.75022 0.55221 0.93473 0.91194 0.78041 0.08351 0.14086 0.24233 1.17442 0.81413 0.75653 0.53355 0.92002 0.92993 0.75282 0.02737 0.06126 0.23996 1.17442 0.81415 0.75650 0.52502 0.91242 0.93666 0.75375 -0.02576 0.10438 0.23815 1.17441 0.81418 0.75548 0.53171 0.94037 0.90437 0.76099 0.14498 -0.01690 0.23816 0.49704 0.20379 0.49704 0.20371 0.50674 0.19402 0.51155 0.21427 0.51484 0.25334 0.51515 0.25203 0.51516 0.25123 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C C C C C H H H H H H H -0.185000 -0.224470 -0.166743 -0.178050 -0.643494 0.437794 0.210136 0.262913 -0.351074 -0.384662 -0.209977 -0.189700 -0.247748 0.299173 0.299241 0.299242 0.274184 0.231815 0.232819 0.233601 0.00000 -4.20371146e-01 1.17748004e-01 -3.58709329e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0685 0.2993 -0.0912 1.1133 -66.4889 -81.6226 -75.6959 8.7918 -0.9697 1.2680 8.1136 -7.0201 -1.0934 8.7918 -0.9697 1.2680 -39.2222 -29.3237 -5.0886 -29.9083 36.7645 -10.8764 19.1078 0.6906 0.6616 9.2362 -2434.4533 -808.4572 -100.7105 138.3071 -65.8442 -15.9754 54.1150 -47.3080 50.8907 -556.2958 -453.9066 -147.0818 23.0831 -17.0404 -4.7426 0 -626.7693935 4.151E-9 7.416E-5 6.0322365,-5.2193023,-0.8129342,6.5364664,-0.7209223,0.9426908 C01 [X(C9H7N1O3)] -0.4203711 0.117748 -0.0358709 @ 0.000155770 -0.000012392 0.000021389 -0.000002554 -0.000064603 -0.000013026 -0.000251237 0.000184679 -0.000058214 -0.000055762 0.000173171 -0.000082597 -0.000022163 -0.000009660 -0.000030163 -0.000010947 -0.000014323 0.000018067 -0.000054306 -0.000016174 0.000059894 0.000211902 -0.000284369 0.000049640 0.000008746 -0.000093012 0.000028845 -0.000077063 0.000008026 -0.000010952 -0.000013300 0.000015303 0.000001505 0.000028632 -0.000008334 -0.000003100 0.000031684 0.000029972 0.000010641 0.000023331 0.000020223 0.000004164 -0.000001214 0.000008900 -0.000009773 0.000030436 0.000032864 0.000004187 -0.000014585 0.000003550 0.000001245 0.000006203 -0.000004109 0.000006641 -0.000002619 0.000018888 -0.000000879 0.000009047 0.000011400 0.000002487 170.10119999999995 AuxInfo=1/0/N:13,11,12,9,10,5,6,7,8,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1/rA:20OO1O1NCC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;;s4;s2s4s5;s1s3s5;s6;s6;s9;s10;s11s12;s5;s5;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000291868 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H7NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:13,11,12,9,10,5,6,7,8,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1/rA:20OO1O1NCC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;;s4;s2s4s5;s1s3s5;s6;s6;s9;s10;s11s12;s5;s5;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3660.inp" -scrdir="/scratch/" chk=000291868-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 000291868 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000297 0.000076 0.002540 0.001015 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.448998e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 735.2450546066 144 340 144 46 46 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:13,11,12,9,10,5,6,7,8,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1/rA:20OO1O1NCC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;;s4;s2s4s5;s1s3s5;s6;s6;s9;s10;s11s12;s5;s5;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.598967 0.000000 2.318109 4.858481 0.000000 1.477895 2.363974 3.516937 0.000000 2.396461 2.506007 2.515851 2.349206 0.000000 2.444328 3.103649 4.729709 1.424332 3.764139 0.000000 2.387442 1.259131 3.650319 1.398808 1.528194 2.590072 0.000000 1.446893 3.660633 1.232428 2.352163 1.514558 3.661698 2.431517 0.000000 3.765773 3.008568 5.964701 2.458631 4.537891 1.422436 3.087469 4.810608 0.000000 2.748876 4.494626 5.008085 2.458835 4.722024 1.418506 3.819247 4.181395 2.470101 0.000000 4.880490 4.365579 7.165097 3.739337 5.924213 2.438092 4.494376 6.068796 1.410162 2.827939 0.000000 4.158701 5.486091 6.402278 3.742305 6.066563 2.440066 5.021455 5.591224 2.835083 1.410273 2.440691 0.000000 5.050802 5.445304 7.364192 4.249919 6.582941 2.825587 5.304509 6.406730 2.459041 2.454713 1.414005 1.413489 0.000000 3.153238 2.878426 2.903262 3.108974 1.103695 4.470533 2.183025 2.167538 5.148725 5.445820 6.532700 6.768236 7.243224 0.000000 3.154172 2.878179 2.902846 3.109572 1.103691 4.471921 2.183322 2.167745 5.150252 5.447234 6.534532 6.769925 7.245130 1.775419 0.000000 4.145918 2.278578 6.136002 2.685665 4.306161 2.183989 2.778456 4.919028 1.091713 3.456128 2.184917 3.926756 3.452472 4.823280 4.824323 0.000000 2.349672 4.985912 4.377502 2.687721 4.643706 2.180778 4.079386 3.773222 3.457122 1.092118 3.920037 2.180921 3.446818 5.369184 5.370322 4.354469 0.000000 5.864161 4.781486 8.109333 4.617912 6.655506 3.427890 5.159996 6.969769 2.162945 3.923359 1.095432 3.436049 2.179992 7.207863 7.209730 2.503526 5.015445 0.000000 4.770755 6.519985 6.878638 4.621302 6.879019 3.429746 5.962078 6.216735 3.930377 2.165806 3.436443 1.095306 2.180111 7.583927 7.585603 5.022034 2.501257 4.346293 0.000000 6.113477 6.457429 8.418561 5.344812 7.676521 3.920480 6.382231 7.486625 3.449216 3.445967 2.182185 2.181495 1.094893 8.327131 8.329166 4.356615 4.351585 2.516094 2.516229 0.000000 C9H7NO3 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 0 170.10119999999995 AuxInfo=1/0/N:13,11,12,9,10,5,6,7,8,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1/rA:20OO1O1NCC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;;s4;s2s4s5;s1s3s5;s6;s6;s9;s10;s11s12;s5;s5;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 1.7325573 0.5189055 0.4003157 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= 4278 NPrTT= 22449 LenC2= 3977 LenP2D= 14043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 8.87D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -626.426006243596 -625.324098418476 1.101907825120 -626.178139648519 -0.854041230044 -626.721249245929 -0.543109597410 -626.746671538160 -0.025422292231 -626.764921736832 -0.018250198671 -626.768943735105 -0.004021998273 -626.769308068063 -0.000364332958 -626.769367531236 -0.000059463173 -626.769373566501 -0.000006035264 -626.769419080807 -0.000045514306 -626.769418816316 0.000000264490 -626.769419346279 -0.000000529963 -626.769419379244 -0.000000032965 -626.769419397164 -0.000000017919 -626.769419398335 -0.000000001172 -626.769419398452 -0.000000000117 -626.769419398486 -0.000000000034 -626.769419398485 0.000000000001 -626.769419398 19 6.239222066924e+02 -2.934448923993e+03 9.485122432952e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 402653184 MDV= 348068403 LenX= 348068403 LenY= 348047226 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032370. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.16D-15 1.59D-09 XBig12= 3.50D+02 1.26D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.16D-15 1.59D-09 XBig12= 1.17D+02 2.80D+00. 60 vectors produced by pass 2 Test12= 7.16D-15 1.59D-09 XBig12= 4.10D-01 9.96D-02. 60 vectors produced by pass 3 Test12= 7.16D-15 1.59D-09 XBig12= 3.89D-04 2.99D-03. 52 vectors produced by pass 4 Test12= 7.16D-15 1.59D-09 XBig12= 1.58D-07 4.55D-05. 13 vectors produced by pass 5 Test12= 7.16D-15 1.59D-09 XBig12= 8.36D-12 3.26D-07. 2 vectors produced by pass 6 Test12= 7.16D-15 1.59D-09 XBig12= 1.40D-15 4.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 307 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.019 -3.653 121.863 0.007 0.011 48.061 306.554 -6.432 284.141 0.026 0.032 71.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT644.900S 2018-04-10T16:50:52.000+02:00 -18.87380 -18.80605 -18.77562 -14.12180 -10.07160 -10.04385 -9.97742 -9.96274 -9.92221 -9.92097 -9.92016 -9.91970 -9.91687 -1.07248 -1.00530 -0.97763 -0.85499 -0.78851 -0.76103 -0.69293 -0.68939 -0.61860 -0.58787 -0.55217 -0.52841 -0.50836 -0.48382 -0.46011 -0.45170 -0.42222 -0.41200 -0.40804 -0.40300 -0.40066 -0.39412 -0.38645 -0.37489 -0.34015 -0.33291 -0.32216 -0.31834 -0.27733 -0.27298 -0.24060 -0.24040 -0.21167 -0.09211 -0.07380 -0.05512 -0.05081 -0.02131 0.05135 0.06610 0.09148 0.09941 0.12017 0.12390 0.12947 0.13629 0.15718 0.16108 0.16311 0.16526 0.18170 0.19792 0.21067 0.22477 0.23586 0.25979 0.26411 0.27135 0.28711 0.29365 0.30172 0.30804 0.31108 0.31917 0.32393 0.34034 0.35271 0.36244 0.37099 0.37989 0.38629 0.38901 0.40283 0.41949 0.42687 0.43613 0.45712 0.46213 0.47441 0.48152 0.49571 0.56107 0.58130 0.58406 0.59492 0.61041 0.64366 0.64776 0.67909 0.69719 0.69747 0.74660 0.76255 0.76703 0.77914 0.78194 0.82525 0.87902 0.88347 0.89874 0.91385 0.94852 0.95995 0.99159 1.02402 1.04500 1.05900 1.11126 1.14591 1.21809 1.28776 1.29990 1.34409 1.40277 1.47410 1.60855 1.65651 1.69382 22.26453 22.34016 22.41305 22.53368 22.54381 22.58546 22.61562 22.66391 22.75534 31.44253 41.44827 41.48522 41.52501 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 O O O N C C C C C C C C C H H H H H H H -0.185003 -0.224404 -0.166749 -0.177975 -0.643584 0.437669 0.209980 0.262964 -0.350955 -0.384650 -0.209973 -0.189681 -0.247776 0.299213 0.299277 0.299233 0.274170 0.231805 0.232817 0.233621 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.185003 -0.224404 -0.166749 -0.177975 -0.045094 0.437669 0.209980 0.262964 -0.051722 -0.110480 0.021832 0.043136 -0.014155 0.00000 4.20643027e-01 1.21837800e-01 1.34913432e-03 1.72019124e+02 -3.65349737e+00 1.21862975e+02 7.21752050e-03 1.13614442e-02 4.80609411e+01 -7.9665 -0.0002 0.0006 0.0007 5.4619 8.0045 45.1054 69.3662 113.3349 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 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