Gaussian 09 GINC-KIMIK2019 CBGUSER 000090182 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 162.08249999999998 0 1 AuxInfo=1/0/N:12,8,11,10,7,9,5,4,6,1,2,3/E:(11,12)/CRV:4.3,5.3,6.3,7.2,11.1,12.1/rA:21OO1O1NN2NC3CC3C3CCHHHHHHHHH/rB:;;;;s2s3;s4;s7;s4s5s6;s5s7;s1s8;s4;s8;s8;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19303.inp" -scrdir="/scratch/" chk=000090182.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000090182 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 5 5 6 7 7 8 8 8 10 11 11 12 12 12 11 21 6 6 7 9 12 9 10 9 8 10 11 13 14 15 16 17 18 19 20 1.4222 0.9724 1.2647 1.2647 1.3665 1.3672 1.4456 1.3146 1.3724 1.3997 1.473 1.3751 1.5408 1.0936 1.0988 1.0805 1.0946 1.0946 1.0931 1.089 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 7 9 9 2 2 3 4 4 8 7 7 7 11 11 13 4 4 5 5 5 7 1 1 1 8 8 16 4 4 4 18 18 19 1 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 21 9 12 12 10 3 9 9 8 10 10 11 13 14 13 14 14 5 6 6 7 15 15 8 16 17 16 17 17 18 19 20 19 20 20 107.5091 107.4411 126.0971 126.4619 104.7517 120.4189 119.7912 119.7899 123.5649 104.8325 131.6026 113.3154 112.6394 107.5167 109.9407 107.7329 105.2221 111.8066 124.5329 123.6605 111.1681 121.1512 127.6807 110.3742 108.0695 108.4833 110.9606 110.4908 108.3782 108.2637 111.6631 108.8514 108.9862 111.0272 108.0681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 9 9 12 12 7 7 12 12 7 7 7 9 9 9 10 10 9 9 2 2 3 3 4 4 4 10 10 10 4 4 8 8 7 7 7 13 13 13 14 14 14 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 12 12 9 9 10 10 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 8 16 17 8 10 8 10 5 6 5 6 18 19 20 18 19 20 4 6 7 15 4 5 4 5 11 13 14 11 13 14 5 15 5 15 1 16 17 1 16 17 1 16 17 59.122 -179.3736 -62.0677 -179.9633 -0.0132 0.0356 179.9857 -0.0118 179.9489 179.9892 -0.05 -107.4571 12.5242 131.7498 72.5416 -167.4771 -48.2515 0.0314 -179.9297 -0.0402 179.9462 150.0429 -30.0009 -29.9788 149.9774 89.9991 -35.6014 -151.0658 -89.9364 144.4631 28.9987 0.0333 -179.952 179.9777 -0.0076 59.624 -60.1504 179.6118 -173.3446 66.8811 -53.3568 -59.1866 -178.961 60.8012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 126 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3848 LenP2D= 13678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.00D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00237 0.00394 0.00596 0.01316 0.01600 0.01778 0.02116 0.02317 0.03253 0.04167 0.04646 0.05103 0.05491 0.05742 0.07696 0.07742 0.09747 0.09982 0.11848 0.13233 0.14159 0.15965 0.16044 0.16054 0.16241 0.16698 0.21989 0.22194 0.24357 0.24669 0.25078 0.25168 0.26045 0.28723 0.29006 0.33942 0.34271 0.34335 0.34370 0.34417 0.34543 0.35038 0.35742 0.35941 0.38944 0.40548 0.42386 0.46814 0.47106 0.48765 0.51039 0.53248 0.56190 0.61665 0.74855 0.79070 RFO step: Lambda=-1.49009169D-07. 1 2 3 0.00172914 0.00000198 0.00000000 0.00000170 0.00000031 0.00000031 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 A35 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 2.76325 1.87208 2.42753 2.47003 2.64713 2.65639 2.79093 2.54794 2.61341 2.73206 2.83555 2.66658 2.94036 2.09523 2.09084 2.05521 2.08309 2.09927 2.08013 2.07983 2.07856 1.91417 1.84706 2.19050 2.24546 1.82773 2.16805 2.06979 2.04535 2.17823 1.84248 2.26206 1.99639 1.94297 1.88090 1.88826 1.89748 1.85199 1.96445 2.15852 2.16022 1.94305 2.11433 2.22578 1.97119 1.81928 1.94597 1.93632 1.89682 1.89231 1.92975 1.89738 1.92602 1.91536 1.88081 1.91456 1.11025 -3.06947 -1.03155 -3.11327 0.00010 0.04574 -3.12407 -0.00077 3.13972 3.12267 -0.02003 -2.03573 0.06793 2.16832 1.12732 -3.05221 -0.95181 0.00109 -3.13940 -0.00101 3.13442 3.10464 -0.03818 -0.03875 3.10162 1.34769 -0.79935 -2.82341 -1.75861 2.37753 0.35347 0.00057 -3.13437 3.11208 -0.02286 1.04744 -0.98782 -3.06677 -3.05940 1.18853 -0.89043 -1.05545 -3.09071 1.11352 -0.00002 -0.00005 -0.00006 -0.00011 -0.00001 -0.00009 -0.00001 -0.00001 -0.00002 -0.00010 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00004 -0.00005 0.00002 0.00004 -0.00002 -0.00003 -0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00004 0.00001 0.00003 -0.00005 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00004 0.00001 -0.00002 0.00003 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00043 -0.00002 -0.00036 0.00018 0.00008 -0.00023 -0.00002 -0.00016 0.00013 0.00003 -0.00004 -0.00010 -0.00015 -0.00002 0.00002 -0.00003 -0.00002 -0.00009 0.00006 0.00000 -0.00009 -0.00007 -0.00005 -0.00007 0.00015 0.00005 -0.00002 0.00016 -0.00014 -0.00006 0.00007 0.00000 0.00003 -0.00011 0.00006 0.00017 -0.00005 -0.00010 0.00008 0.00014 -0.00022 -0.00015 -0.00002 0.00017 -0.00028 0.00020 -0.00023 0.00019 0.00010 0.00004 -0.00003 0.00007 0.00001 -0.00020 0.00011 0.00003 0.00267 0.00288 0.00292 -0.00027 0.00034 -0.00168 -0.00108 -0.00030 -0.00014 0.00117 0.00134 0.00331 0.00309 0.00319 0.00156 0.00135 0.00144 0.00013 -0.00004 0.00010 -0.00001 -0.00003 0.00015 0.00014 0.00032 0.00132 0.00116 0.00131 0.00056 0.00040 0.00055 -0.00029 -0.00017 0.00036 0.00048 0.00059 0.00040 0.00018 0.00060 0.00040 0.00018 0.00054 0.00034 0.00012 -0.00018 -0.00006 0.00006 -0.00011 0.00000 -0.00005 -0.00005 0.00004 -0.00004 -0.00010 0.00000 0.00005 0.00002 -0.00003 0.00000 -0.00002 -0.00003 0.00004 0.00002 0.00000 -0.00001 -0.00015 0.00003 0.00019 -0.00022 -0.00002 0.00014 -0.00008 -0.00006 -0.00009 -0.00005 0.00013 -0.00014 0.00002 0.00009 0.00018 -0.00013 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00013 -0.00023 0.00024 -0.00011 0.00022 -0.00001 0.00005 0.00002 0.00007 -0.00018 0.00009 -0.00006 0.00157 0.00122 0.00120 -0.00004 -0.00004 -0.00068 -0.00067 -0.00014 0.00007 0.00053 0.00074 -0.00100 -0.00118 -0.00119 -0.00179 -0.00197 -0.00198 0.00026 0.00005 -0.00028 -0.00016 0.00070 0.00094 0.00052 0.00076 0.00188 0.00173 0.00169 0.00188 0.00173 0.00169 0.00020 0.00007 0.00020 0.00006 -0.00089 -0.00044 -0.00051 -0.00082 -0.00037 -0.00044 -0.00081 -0.00037 -0.00043 0.00025 -0.00008 -0.00030 0.00007 0.00008 -0.00028 -0.00007 -0.00012 0.00009 -0.00007 -0.00004 -0.00006 -0.00013 -0.00006 0.00002 -0.00005 -0.00005 -0.00005 0.00008 0.00000 -0.00010 -0.00023 -0.00002 0.00012 -0.00007 0.00002 0.00011 0.00008 -0.00020 -0.00015 0.00003 0.00014 -0.00012 -0.00009 0.00015 0.00035 -0.00018 -0.00012 0.00008 0.00013 -0.00021 -0.00012 -0.00006 0.00017 -0.00041 -0.00003 0.00001 0.00008 0.00032 0.00003 0.00002 0.00010 0.00008 -0.00038 0.00019 -0.00003 0.00424 0.00410 0.00412 -0.00030 0.00031 -0.00236 -0.00175 -0.00045 -0.00007 0.00170 0.00208 0.00230 0.00191 0.00199 -0.00023 -0.00062 -0.00054 0.00039 0.00001 -0.00018 -0.00017 0.00067 0.00109 0.00066 0.00108 0.00320 0.00289 0.00300 0.00244 0.00213 0.00224 -0.00009 -0.00010 0.00056 0.00054 -0.00029 -0.00005 -0.00033 -0.00022 0.00003 -0.00025 -0.00028 -0.00003 -0.00031 2.76350 1.87201 2.42723 2.47010 2.64721 2.65610 2.79086 2.54782 2.61349 2.73199 2.83551 2.66652 2.94023 2.09517 2.09086 2.05516 2.08305 2.09922 2.08021 2.07983 2.07846 1.91395 1.84705 2.19062 2.24540 1.82776 2.16816 2.06987 2.04515 2.17808 1.84251 2.26220 1.99628 1.94289 1.88105 1.88861 1.89729 1.85186 1.96453 2.15864 2.16001 1.94294 2.11428 2.22595 1.97079 1.81925 1.94598 1.93640 1.89714 1.89234 1.92977 1.89748 1.92611 1.91498 1.88101 1.91453 1.11449 -3.06537 -1.02743 -3.11357 0.00041 0.04338 -3.12582 -0.00122 3.13965 3.12437 -0.01795 -2.03343 0.06984 2.17031 1.12709 -3.05283 -0.95235 0.00148 -3.13939 -0.00119 3.13425 3.10531 -0.03709 -0.03809 3.10270 1.35089 -0.79646 -2.82041 -1.75617 2.37966 0.35571 0.00048 -3.13447 3.11264 -0.02232 1.04715 -0.98786 -3.06710 -3.05962 1.18856 -0.89068 -1.05572 -3.09074 1.11321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000026 0.006787 0.001729 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.968067e-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 4 5 5 6 7 7 8 8 8 10 11 11 12 12 12 11 21 6 6 7 9 12 9 10 9 8 10 11 13 14 15 16 17 18 19 20 1.4623 0.9907 1.2846 1.3071 1.4008 1.4057 1.4769 1.3483 1.383 1.4457 1.5005 1.4111 1.556 1.1087 1.1064 1.0876 1.1023 1.1109 1.1008 1.1006 1.0999 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 7 7 9 9 2 2 3 4 4 8 7 7 7 11 11 13 4 4 5 5 5 7 1 1 1 8 8 16 4 4 4 18 18 19 1 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 21 9 12 12 10 3 9 9 8 10 10 11 13 14 13 14 14 5 6 6 7 15 15 8 16 17 16 17 17 18 19 20 19 20 20 109.6741 105.829 125.5066 128.6557 104.7214 124.2201 118.5902 117.1896 124.8035 105.5663 129.6068 114.385 111.3242 107.7674 108.1896 108.7175 106.111 112.5545 123.674 123.7714 111.3287 121.1423 127.5278 112.941 104.2372 111.4961 110.9432 108.6796 108.4217 110.5665 108.7119 110.3531 109.7418 107.7626 109.6961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 9 9 12 12 7 7 12 12 7 7 7 9 9 9 10 10 9 9 2 2 3 3 4 4 4 10 10 10 4 4 8 8 7 7 7 13 13 13 14 14 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 12 12 9 9 10 10 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 8 16 17 8 10 8 10 5 6 5 6 18 19 20 18 19 20 4 6 7 15 4 5 4 5 11 13 14 11 13 14 5 15 5 15 1 16 17 1 16 17 1 16 63.6127 -175.8676 -59.1034 -178.3772 0.0059 2.6208 -178.9961 -0.044 179.8927 178.9157 -1.1476 -116.6387 3.8918 124.2355 64.5908 -174.8786 -54.5349 0.0625 -179.8741 -0.0579 179.5889 177.8829 -2.1874 -2.22 177.7097 77.2172 -45.7995 -161.7697 -100.761 136.2223 20.2521 0.0324 -179.5864 178.3092 -1.3097 60.0141 -56.5978 -175.7132 -175.2907 68.0975 -51.0179 -60.4727 -177.0846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.08249999999998 AuxInfo=1/0/N:12,8,11,10,7,9,5,4,6,1,2,3/E:(11,12)/CRV:4.3,5.3,6.3,7.2,11.1,12.1/rA:21OO1O1NN2NC3CC3C3CCHHHHHHHHH/rB:;;;;s2s3;s4;s7;s4s5s6;s5s7;s1s8;s4;s8;s8;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.932234 0.000000 6.323756 2.195164 0.000000 3.954303 3.531653 2.861645 0.000000 4.450963 2.814486 3.475790 2.220936 0.000000 5.960091 1.264698 1.264737 2.449097 2.393151 0.000000 2.939721 4.471624 4.151726 1.366527 2.266615 3.555560 0.000000 2.433579 5.887106 5.324022 2.502574 3.712915 4.908743 1.472993 0.000000 4.701941 2.306030 2.306049 1.367173 1.314581 1.399736 2.203746 3.622322 0.000000 3.345644 4.103317 4.393475 2.172679 1.372411 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13230 0.85952 0.94674 0.89091 1.29098 1.01483 1.15766 0.47098 0.22982 0.40220 1.13273 0.85882 0.99164 0.92700 1.07549 1.14652 1.07660 0.28358 0.32052 0.35722 1.13268 0.85890 0.98391 0.92739 1.35930 0.93706 1.02194 0.44510 0.21097 0.33835 1.15914 0.83100 0.83729 0.66488 0.99995 1.00473 1.11480 0.09585 0.08392 0.38164 1.15977 0.83030 0.89405 0.72612 0.99381 1.06957 0.86723 0.01693 0.16846 0.26290 1.15950 0.83059 0.89496 0.57467 1.00945 0.97598 0.99148 0.15927 0.07566 0.26347 1.17431 0.81406 0.76716 0.24197 0.86218 0.89864 0.84487 -0.18958 -0.10491 0.17419 1.17419 0.81415 0.72446 0.65668 0.87894 0.93392 0.90511 0.11217 0.29502 0.12989 1.17406 0.81435 0.77408 0.15929 0.82497 0.87960 0.94481 -0.00743 0.14714 0.18451 1.17427 0.81415 0.75888 0.52094 0.85777 0.95428 0.83188 0.13378 0.18763 0.22053 1.17436 0.81428 0.74576 0.58957 0.94309 0.80706 0.85776 0.18663 0.06958 0.12359 1.17416 0.81436 0.73765 0.70126 0.98435 0.75772 0.98500 0.18714 0.07069 0.22090 0.51446 0.26171 0.51335 0.24044 0.51765 0.20940 0.51990 0.25162 0.52207 0.26682 0.51029 0.21320 0.51682 0.25759 0.51142 0.23057 0.49921 0.16264 7.3890 -3.1556 3.5790 8.7957 -77.7254 -68.2841 -72.7024 3.4125 5.4156 -1.2810 -4.8214 4.6199 0.2015 3.4125 5.4156 -1.2810 73.3139 0.9948 1.4228 19.8180 9.4743 30.2878 -20.3670 -1.1276 3.4505 9.4529 -2112.2834 -539.6357 -221.4079 48.4665 58.3762 31.3613 0.3045 18.2385 5.1511 -424.0963 -418.0646 -124.9669 -7.9157 -8.7571 -9.6858 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.08249999999998 AuxInfo=1/0/N:12,8,11,10,7,9,5,4,6,1,2,3/E:(11,12)/CRV:4.3,5.3,6.3,7.2,11.1,12.1/rA:21OO1O1NN2NC3CC3C3CCHHHHHHHHH/rB:;;;;s2s3;s4;s7;s4s5s6;s5s7;s1s8;s4;s8;s8;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.864993 0.000000 6.397411 2.290670 0.000000 3.956465 3.652807 2.822783 0.000000 4.623134 2.810314 3.606953 2.290826 0.000000 5.994957 1.284594 1.307081 2.513928 2.464812 0.000000 3.062509 4.572402 4.177326 1.400803 2.307232 3.634808 0.000000 2.516527 6.042737 5.370697 2.571610 3.770162 5.029820 1.500509 0.000000 4.755915 2.349010 2.350658 1.405699 1.348312 1.445745 2.238851 3.694774 0.000000 3.599116 4.142811 4.490277 2.239268 1.382955 3.565858 1.411093 2.634844 2.162914 0.000000 1.462251 6.767214 5.925452 3.356788 4.652487 5.720765 2.569134 1.555971 4.493788 3.608666 0.000000 4.533272 4.409235 2.764887 1.476894 3.721367 3.130327 2.558636 3.115656 2.598228 3.676462 3.606180 0.000000 3.443995 6.411244 5.453031 2.835619 4.412123 5.310163 2.165831 1.108746 4.106700 3.424703 2.174266 2.941344 0.000000 2.770528 6.624548 6.237502 3.419454 4.084190 5.738338 2.118710 1.106424 4.328883 2.763679 2.179478 4.146929 1.770404 0.000000 3.700431 4.958668 5.544805 3.300391 2.156634 4.547816 2.245810 3.044450 3.198404 1.087571 3.956482 4.701396 3.925902 2.773179 0.000000 2.036207 6.477803 5.361052 3.138984 4.762194 5.357602 2.825034 2.205068 4.323832 3.980370 1.102325 3.047801 2.575349 3.102588 4.548326 0.000000 2.136052 7.820648 6.870113 4.308236 5.679688 6.741945 3.500133 2.182270 5.520434 4.558574 1.110884 4.363779 2.433168 2.523938 4.795207 1.795305 0.000000 4.669796 4.455067 2.606068 2.129575 4.157745 3.202926 3.253237 3.815130 2.968649 4.263602 3.914186 1.100759 3.780719 4.890916 5.293046 3.106069 4.703749 0.000000 4.201760 5.449392 3.860666 2.106053 4.374519 4.184207 2.646407 2.622746 3.450296 3.988384 3.015006 1.100596 2.191914 3.676284 4.891310 2.504952 3.562086 1.800395 0.000000 5.587959 4.323147 2.504015 2.126276 4.116471 3.090879 3.291218 3.916800 2.906683 4.268230 4.607845 1.099926 3.552483 4.862247 5.308782 4.101823 5.290975 1.777708 1.799209 0.000000 0.990665 7.367192 7.097885 4.524044 4.893115 6.574831 3.402681 2.739738 5.247672 3.719343 2.023609 5.243680 3.701310 2.581130 3.537023 2.876111 2.408499 5.509332 4.874639 6.247499 0.000000 1.8885682 0.5450584 0.4747829 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= 135 135 136 136 136 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3839 LenP2D= 13571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.12D-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= 135 135 135 135 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -622.715964838258 -622.702164046850 0.013800791408 -620.332313137965 2.369850908885 -620.332331597922 -0.000018459958 -619.056817784280 1.275513813643 -621.085775139885 -2.028957355605 -605.550406269511 15.535368870374 -620.635652683346 -15.085246413835 -622.999878031687 -2.364225348342 -622.983999047754 0.015878983933 -622.808965937679 0.175033110075 -623.060989994210 -0.252024056532 -623.073069096772 -0.012079102562 -623.073193156220 -0.000124059447 -623.073294872183 -0.000101715963 -623.073303973355 -0.000009101173 -623.073304919374 -0.000000946018 -623.073305014278 -0.000000094904 -623.073305043230 -0.000000028952 -623.073305045438 -0.000000002208 -623.073305045686 -0.000000000248 -623.073305045737 -0.000000000051 -623.073305045731 0.000000000007 -623.073305046 23 6.214443742952e+02 -2.910068994785e+03 9.393974566267e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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. 2.90704010e+00 -1.24151375e+00 1.40807507e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.004723882 0.008907073 -0.025774861 -0.017781758 0.031348078 0.011145580 0.006907234 -0.048565427 -0.019813703 -0.001710912 -0.028176388 0.000403714 -0.000597792 0.036776879 -0.000625610 -0.020150576 0.005255699 0.002773018 0.011840115 -0.009946808 0.007017860 0.011898865 0.002073202 0.005613680 0.001835915 0.000338120 0.000576138 0.003837961 0.033025547 -0.002103168 -0.001649676 -0.011860036 0.009063988 -0.004345835 -0.009718573 -0.002436610 -0.001465551 -0.007145683 0.004128590 0.003938822 0.003762592 0.003252380 0.002287219 0.004008880 -0.000540115 -0.002496358 -0.001057217 -0.005404274 0.006301893 -0.009593571 0.007321549 -0.004238285 -0.007724388 -0.002176930 0.007018122 0.000107757 0.003273628 -0.005040043 -0.006105381 -0.000814821 0.008334523 0.014289643 0.005119967 0.048565427 0.012825733 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -623.090763731596 -623.090801952601 -0.000038221005 -623.090793645513 0.000008307088 -623.090802462343 -0.000008816829 -623.090802916077 -0.000000453735 -623.090802938188 -0.000000022111 -623.090802945517 -0.000000007328 -623.090802945788 -0.000000000271 -623.090802945791 -0.000000000003 -623.090802945802 -0.000000000011 -623.090802946 10 6.204506237072e+02 -2.881251286466e+03 9.257737514705e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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 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 -18.795932 -18.793073 -18.782809 -14.212581 -14.101975 -14.022522 -10.016760 -9.978796 -9.976971 -9.962745 -9.948667 -9.945769 -1.106619 -0.976803 -0.951241 -0.948525 -0.852931 -0.767287 -0.727125 -0.693456 -0.644870 -0.600116 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13237 0.85947 0.94977 0.90261 1.26030 1.03531 1.13739 0.45836 0.26361 0.41804 1.13279 0.85878 0.99581 0.93369 1.10207 1.12669 1.04844 0.30738 0.30482 0.36033 1.13275 0.85885 0.98768 0.93654 1.34104 0.86991 1.07724 0.45085 0.18474 0.39846 1.15924 0.83099 0.83413 0.70967 0.98281 0.98635 1.09994 0.11970 0.10063 0.38408 1.15986 0.83022 0.89971 0.74836 0.98728 1.05198 0.85549 0.03941 0.17587 0.26107 1.15963 0.83055 0.89301 0.62291 0.98805 0.95336 0.98214 0.17474 0.02231 0.30141 1.17441 0.81411 0.76672 0.29118 0.85340 0.87779 0.82436 -0.18717 -0.10676 0.17622 1.17424 0.81418 0.72294 0.67302 0.86395 0.92859 0.89695 0.11506 0.27518 0.12953 1.17423 0.81437 0.77441 0.21098 0.80279 0.85443 0.92290 -0.01246 0.13747 0.18738 1.17434 0.81418 0.76045 0.53179 0.84811 0.94247 0.82255 0.12538 0.18086 0.23171 1.17444 0.81430 0.74392 0.61109 0.93584 0.81320 0.82479 0.18960 0.09223 0.10249 1.17423 0.81436 0.73782 0.71303 0.97903 0.73476 0.98076 0.18925 0.07083 0.23029 0.50754 0.27218 0.50961 0.24333 0.51362 0.21598 0.51694 0.25578 0.51443 0.27915 0.50677 0.22096 0.51394 0.26558 0.50668 0.22153 0.48912 0.17335 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N N C C C C C C H H H H H H H H H -0.417216 -0.170793 -0.238069 -0.207544 -0.009263 0.071889 0.515720 -0.593638 0.133503 -0.431834 -0.301908 -0.624366 0.220285 0.247066 0.270397 0.227281 0.206420 0.272272 0.220485 0.271788 0.337524 0.00000 3.04420137e+00 -1.09679359e+00 1.34226925e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7376 -2.7878 3.4117 8.9040 -76.4208 -68.5627 -72.9572 4.3389 4.4241 -0.4595 -3.7739 4.0842 -0.3103 4.3389 4.4241 -0.4595 85.4118 -1.1370 -0.5875 24.8574 13.9020 30.2684 -20.0553 -0.4794 1.3711 1.5743 -2091.1506 -579.4090 -243.7502 77.2334 3.0347 48.5209 -2.2162 10.8980 -2.7700 -442.5299 -421.9927 -131.8311 -12.9493 -13.5062 6.4198 0 -623.0908029 7.547E-9 3.858E-5 -2.8058166,3.0364894,-0.2306728,3.2258616,3.2892046,-0.3416155 C01 [X(C6H9N3O3)] 3.0442014 -1.0967936 1.3422692 @ -0.000031453 0.000064945 0.000070456 0.000055421 -0.000021713 0.000014906 0.000042152 0.000102044 0.000020240 -0.000025698 0.000047470 0.000090605 0.000002186 -0.000035546 0.000029911 -0.000014636 -0.000031598 -0.000005602 -0.000001771 0.000019090 -0.000066126 -0.000052557 -0.000069022 -0.000009266 -0.000016870 -0.000117936 -0.000016297 0.000014425 0.000038995 -0.000017192 0.000016776 0.000032427 -0.000034270 -0.000083831 0.000053661 -0.000008948 -0.000006856 0.000025736 0.000000749 0.000019604 -0.000011526 0.000017133 -0.000014408 -0.000004231 0.000006043 0.000024332 -0.000003979 0.000006870 -0.000001206 0.000003525 -0.000008119 0.000043649 -0.000016257 -0.000027272 -0.000007009 -0.000029298 -0.000020164 0.000032087 0.000001489 -0.000009884 0.000005663 -0.000048276 -0.000033772 162.08249999999998 AuxInfo=1/0/N:12,8,11,10,7,9,5,4,6,1,2,3/E:(11,12)/CRV:4.3,5.3,6.3,7.2,11.1,12.1/rA:21OO1O1NN2NC3CC3C3CCHHHHHHHHH/rB:;;;;s2s3;s4;s7;s4s5s6;s5s7;s1s8;s4;s8;s8;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000090182 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H9N3O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 162.08249999999998 0 1 AuxInfo=1/0/N:12,8,11,10,7,9,5,4,6,1,2,3/E:(11,12)/CRV:4.3,5.3,6.3,7.2,11.1,12.1/rA:21OO1O1NN2NC3CC3C3CCHHHHHHHHH/rB:;;;;s2s3;s4;s7;s4s5s6;s5s7;s1s8;s4;s8;s8;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19998.inp" -scrdir="/scratch/" chk=000090182-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000090182 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000130 0.000037 0.014225 0.003156 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.382460e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 711.9361076993 138 324 138 45 45 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 21 21 21 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 0 162.08249999999998 AuxInfo=1/0/N:12,8,11,10,7,9,5,4,6,1,2,3/E:(11,12)/CRV:4.3,5.3,6.3,7.2,11.1,12.1/rA:21OO1O1NN2NC3CC3C3CCHHHHHHHHH/rB:;;;;s2s3;s4;s7;s4s5s6;s5s7;s1s8;s4;s8;s8;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.864993 0.000000 6.397411 2.290670 0.000000 3.956465 3.652807 2.822782 0.000000 4.623135 2.810314 3.606952 2.290826 0.000000 5.994957 1.284594 1.307081 2.513927 2.464812 0.000000 3.062510 4.572402 4.177326 1.400804 2.307232 3.634808 0.000000 2.516528 6.042737 5.370697 2.571610 3.770161 5.029820 1.500509 0.000000 4.755915 2.349010 2.350657 1.405699 1.348312 1.445744 2.238851 3.694773 0.000000 3.599116 4.142811 4.490277 2.239269 1.382955 3.565858 1.411093 2.634844 2.162915 0.000000 1.462252 6.767214 5.925452 3.356788 4.652487 5.720764 2.569134 1.555971 4.493788 3.608666 0.000000 4.533272 4.409235 2.764887 1.476894 3.721367 3.130326 2.558636 3.115656 2.598228 3.676462 3.606179 0.000000 3.443996 6.411243 5.453031 2.835619 4.412123 5.310163 2.165831 1.108746 4.106699 3.424703 2.174266 2.941344 0.000000 2.770529 6.624548 6.237502 3.419455 4.084189 5.738338 2.118710 1.106424 4.328883 2.763679 2.179479 4.146929 1.770404 0.000000 3.700432 4.958668 5.544804 3.300392 2.156634 4.547815 2.245810 3.044450 3.198404 1.087570 3.956483 4.701396 3.925902 2.773178 0.000000 2.036207 6.477802 5.361051 3.138984 4.762194 5.357601 2.825034 2.205068 4.323831 3.980370 1.102325 3.047801 2.575349 3.102588 4.548326 0.000000 2.136052 7.820648 6.870113 4.308237 5.679689 6.741945 3.500133 2.182271 5.520434 4.558574 1.110884 4.363780 2.433169 2.523938 4.795208 1.795306 0.000000 4.669796 4.455067 2.606067 2.129575 4.157745 3.202926 3.253237 3.815130 2.968649 4.263603 3.914186 1.100759 3.780719 4.890916 5.293046 3.106069 4.703749 0.000000 4.201761 5.449391 3.860665 2.106052 4.374518 4.184206 2.646407 2.622747 3.450296 3.988384 3.015006 1.100596 2.191914 3.676284 4.891310 2.504953 3.562087 1.800395 0.000000 5.587959 4.323146 2.504014 2.126276 4.116471 3.090878 3.291218 3.916800 2.906682 4.268230 4.607845 1.099926 3.552483 4.862247 5.308782 4.101823 5.290975 1.777708 1.799209 0.000000 0.990664 7.367192 7.097885 4.524044 4.893114 6.574831 3.402681 2.739738 5.247672 3.719342 2.023610 5.243680 3.701311 2.581130 3.537023 2.876111 2.408499 5.509332 4.874639 6.247499 0.000000 C6H9N3O3 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 0 162.08249999999998 AuxInfo=1/0/N:12,8,11,10,7,9,5,4,6,1,2,3/E:(11,12)/CRV:4.3,5.3,6.3,7.2,11.1,12.1/rA:21OO1O1NN2NC3CC3C3CCHHHHHHHHH/rB:;;;;s2s3;s4;s7;s4s5s6;s5s7;s1s8;s4;s8;s8;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 1.8885681 0.5450584 0.4747829 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= 4095 NPrTT= 21189 LenC2= 3839 LenP2D= 13571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.12D-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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -622.728600975764 -622.706622743512 0.021978232252 -620.356324057887 2.350298685625 -620.356313817035 0.000010240852 -619.326831663088 1.029482153947 -620.962852561932 -1.636020898844 -610.362440405412 10.600412156519 -622.365435021614 -12.002994616201 -622.757633876612 -0.392198854999 -623.008158913773 -0.250525037161 -622.983794538708 0.024364375065 -622.879917873340 0.103876665368 -623.079626113351 -0.199708240011 -623.089531646576 -0.009905533225 -623.090685858634 -0.001154212058 -623.090788045921 -0.000102187287 -623.090802949177 -0.000014903256 -623.090805751471 -0.000002802294 -623.090805903190 -0.000000151719 -623.090805925642 -0.000000022452 -623.090805928177 -0.000000002534 -623.090805928970 -0.000000000793 -623.090805928979 -0.000000000010 -623.090805928991 -0.000000000012 -623.090805929 24 6.204505939183e+02 -2.881251216638e+03 9.257737090912e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347488. 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.34D-15 1.52D-09 XBig12= 4.66D+02 1.83D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.34D-15 1.52D-09 XBig12= 4.17D+02 5.68D+00. 63 vectors produced by pass 2 Test12= 6.34D-15 1.52D-09 XBig12= 1.44D+00 1.47D-01. 63 vectors produced by pass 3 Test12= 6.34D-15 1.52D-09 XBig12= 1.10D-03 3.99D-03. 46 vectors produced by pass 4 Test12= 6.34D-15 1.52D-09 XBig12= 1.67D-07 5.46D-05. 8 vectors produced by pass 5 Test12= 6.34D-15 1.52D-09 XBig12= 1.05D-11 6.43D-07. 2 vectors produced by pass 6 Test12= 6.34D-15 1.52D-09 XBig12= 2.16D-15 4.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 308 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.435 -2.697 105.259 -14.714 1.604 60.106 294.063 -1.351 261.870 -47.341 5.170 100.489 (Enter /mnt/data/applications/G09/g09/l716.exe) PT760.500S 2017-06-17T00:12:52.000+02:00 -18.79593 -18.79307 -18.78281 -14.21258 -14.10197 -14.02252 -10.01676 -9.97880 -9.97697 -9.96274 -9.94867 -9.94577 -1.10662 -0.97680 -0.95124 -0.94853 -0.85293 -0.76729 -0.72713 -0.69346 -0.64487 -0.60012 -0.57005 -0.52925 -0.49761 -0.48009 -0.47842 -0.45570 -0.44366 -0.43358 -0.43315 -0.41855 -0.41280 -0.39323 -0.37967 -0.37314 -0.36056 -0.30062 -0.27365 -0.26178 -0.25331 -0.24941 -0.24472 -0.23401 -0.23059 -0.13311 -0.03407 -0.00281 0.01725 0.04891 0.05217 0.06558 0.07883 0.08106 0.09991 0.10483 0.11428 0.12275 0.13535 0.13760 0.15073 0.16652 0.17908 0.18978 0.20406 0.21356 0.22412 0.23378 0.24975 0.26544 0.29052 0.29455 0.30075 0.30817 0.31772 0.32476 0.32700 0.34861 0.35578 0.38226 0.39163 0.43534 0.43707 0.44644 0.45395 0.47822 0.52810 0.53944 0.54298 0.55740 0.56034 0.58522 0.61267 0.63122 0.65565 0.67177 0.69152 0.73056 0.75027 0.76777 0.78003 0.79022 0.81971 0.82416 0.82764 0.87190 0.89251 0.92165 0.94850 0.96713 0.97533 1.03085 1.05111 1.05645 1.10944 1.11391 1.14794 1.20110 1.23824 1.28293 1.32499 1.41664 1.47390 1.57351 1.64077 1.73777 22.35609 22.41474 22.49216 22.53359 22.60570 22.63006 31.31939 31.44024 31.51343 41.45527 41.46192 41.55096 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 O O O N N N C C C C C C H H H H H H H H H -0.417219 -0.170791 -0.238069 -0.207512 -0.009250 0.071882 0.515667 -0.593633 0.133504 -0.431813 -0.301893 -0.624385 0.220285 0.247064 0.270386 0.227278 0.206418 0.272276 0.220490 0.271789 0.337525 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N N C C C C C C -0.079693 -0.170791 -0.238069 -0.207512 -0.009250 0.071882 0.515667 -0.126284 0.133504 -0.161427 0.131803 0.140170 0.00000 3.07146941e+00 1.06846446e+00 -1.30243165e+00 1.42435403e+02 -2.69654316e+00 1.05258926e+02 -1.47135829e+01 1.60448371e+00 6.01064583e+01 -0.0001 0.0004 0.0009 3.9081 5.5251 13.6241 35.8334 49.9553 74.5167 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 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 35.6452 49.9492 74.4007 110.6245 161.3567 169.8541 232.2665 247.4084 292.4749 311.9620 352.4706 377.1519 404.0213 483.9123 537.1864 619.5871 634.8109 685.5874 698.1704 706.8785 761.1414 832.6320 849.4094 909.9891 963.5537 983.5748 1035.6857 1091.1532 1112.7451 1122.8882 1153.7202 1184.0406 1216.8841 1247.6458 1282.9847 1318.9160 1331.4527 1339.7323 1357.7277 1374.6624 1390.2628 1404.6295 1449.6940 1463.9731 1469.7974 1474.1752 1479.7310 1523.5542 2962.3001 2986.8123 3024.6488 3042.3453 3084.2560 3123.4866 3133.3609 3230.7573 3561.8447 6.2591 8.0665 4.6014 3.4098 2.0890 1.4680 3.6805 3.6736 4.2475 1.3934 2.7873 2.9473 5.8631 3.2237 4.5620 9.3767 4.4491 4.3858 10.0585 3.8075 9.8792 1.7182 1.9598 3.6566 2.2783 1.7630 3.5239 1.4475 2.0949 1.3359 3.0491 2.2227 1.4258 2.4472 2.8011 1.7619 2.0922 1.6862 10.7411 1.6737 3.2045 2.2440 1.1912 1.0818 1.1545 1.2699 1.1156 4.5526 1.0674 1.0636 1.0331 1.0981 1.0963 1.1021 1.1023 1.0990 1.0664 0.0047 0.0119 0.0150 0.0246 0.0320 0.0250 0.1170 0.1325 0.2141 0.0799 0.2040 0.2470 0.5639 0.4448 0.7756 2.1208 1.0564 1.2146 2.8887 1.1209 3.3721 0.7018 0.8331 1.7840 1.2463 1.0049 2.2271 1.0154 1.5283 0.9924 2.3913 1.8360 1.2440 2.2444 2.7166 1.8058 2.1853 1.7832 11.6661 1.8634 3.6493 2.6085 1.4749 1.3661 1.4695 1.6260 1.4392 6.2263 5.5189 5.5904 5.5684 5.9884 6.1443 6.3351 6.3763 6.7586 7.9708 2.0519 0.6593 3.0073 1.0728 5.5167 0.4044 12.7855 2.5833 3.5833 169.8160 24.2838 3.4710 0.0631 16.2264 0.8638 5.8556 4.4318 10.4029 1.9692 4.5710 27.1056 25.1768 4.1553 9.4073 5.8453 73.7982 34.7384 13.8381 19.0785 0.8020 176.0215 42.2722 12.4961 41.5352 9.6280 49.9290 76.1114 20.5640 225.1296 45.2919 27.8317 0.6707 21.7039 8.7122 0.1136 18.1867 8.5523 35.5235 57.7249 55.3084 19.9473 9.3165 30.2291 6.6295 12.9735 4.5781 7.1956 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.18 0.24 0.14 -0.04 0.05 -0.20 0.15 0.00 0.36 0.03 -0.05 -0.03 -0.03 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