Gaussian 09 GINC-KIMIK2021 CBGUSER 000081098 EM64L-G09RevD.01 11-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 116.077 0 1 AuxInfo=1/0/N:7,8,6,4,5,9,2,3,1/CRV:3.3,4.3,5.3,6.3,8.2,9.1/rA:17O1NN2C3C3C3CCC3HHHHHHHH/rB:;;s2;s2s3;s4;s4;s5;s1s3s6;s2;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14783.inp" -scrdir="/scratch/" chk=000081098.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 000081098 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 0 2 2 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 4 5 10 5 9 6 7 8 9 11 12 13 14 15 16 17 1.2285 1.3735 1.3744 1.0142 1.3031 1.3868 1.3423 1.4966 1.5057 1.4985 1.0835 1.095 1.0952 1.0951 1.0933 1.0936 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 2 2 6 2 2 3 4 4 9 4 4 4 12 12 13 5 5 5 15 15 16 1 1 3 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 5 10 10 9 6 7 7 3 8 8 9 11 11 12 13 14 13 14 14 15 16 17 16 17 17 3 6 6 120.234 117.8209 121.9452 119.1008 119.6227 117.7641 122.6132 124.1225 117.4419 118.4336 118.973 122.954 118.0729 110.3875 112.0183 110.3791 107.7587 108.417 107.7536 110.7689 109.2623 109.5066 109.1353 109.1081 109.0332 123.4086 118.6448 117.9466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 10 4 4 10 10 9 9 5 5 2 2 7 7 2 2 2 6 6 6 2 2 2 3 3 3 4 4 11 11 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 4 4 4 4 5 5 5 5 5 5 9 9 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 6 7 6 7 3 8 3 8 2 8 1 6 9 11 9 11 12 13 14 12 13 14 15 16 17 15 16 17 1 3 1 3 0.0682 -179.9537 -179.8879 0.0902 -0.2219 -179.6992 179.7323 0.2551 0.2744 179.7468 179.8669 -0.1783 0.0113 179.9852 -179.9656 0.0082 -59.8995 -179.9846 59.9424 120.0779 -0.0072 -120.0802 -175.5692 64.1724 -55.1869 4.9229 -115.3355 125.3052 179.9979 0.041 0.0228 -179.9341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 102 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2416 LenP2D= 8918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.33D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00650 0.00811 0.01291 0.01595 0.01787 0.01864 0.02036 0.02259 0.02522 0.05830 0.07121 0.07193 0.07332 0.07458 0.13742 0.15670 0.16000 0.16000 0.16005 0.16030 0.16065 0.16162 0.19705 0.22262 0.23736 0.24378 0.25054 0.26324 0.29699 0.32105 0.32865 0.33903 0.34236 0.34255 0.34322 0.34396 0.34514 0.35618 0.37416 0.45257 0.46298 0.49246 0.55221 0.66747 0.84638 RFO step: Lambda=-1.30261346D-06. 1 2 3 0.00219886 0.00000557 0.00000000 0.00001194 0.00001068 0.00001068 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.39111 2.65228 2.65198 1.93105 2.49383 2.73260 2.60196 2.85037 2.85693 2.78998 2.06506 2.09168 2.07992 2.09168 2.07623 2.09089 2.09054 2.11183 2.08835 2.08301 2.09113 2.05530 2.03704 2.19084 2.14933 2.02584 2.10801 2.12457 2.10325 2.05537 1.94439 1.92481 1.94435 1.88357 1.88078 1.88357 1.89120 1.94308 1.94887 1.89453 1.89980 1.88529 2.10298 2.14600 2.03420 -0.00062 3.14157 3.14099 -0.00001 0.00152 -3.13563 -3.14010 0.00594 -0.00169 3.13525 -3.14022 0.00103 0.00003 -3.14125 3.14097 -0.00031 -1.05020 -3.14139 1.05063 2.09204 0.00085 -2.09032 -3.07826 1.12274 -0.98605 0.06767 -2.01452 2.15987 3.14102 -0.00021 -0.00087 3.14108 -0.00051 -0.00028 0.00004 0.00001 -0.00001 0.00040 0.00018 0.00012 0.00011 0.00018 -0.00002 0.00005 -0.00001 0.00005 -0.00003 0.00003 0.00004 0.00001 0.00001 -0.00003 0.00009 0.00016 0.00005 -0.00020 -0.00002 -0.00008 0.00010 -0.00005 0.00005 0.00000 0.00003 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00000 0.00001 0.00004 0.00015 -0.00019 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00004 0.00000 -0.00003 -0.00003 0.00002 -0.00002 0.00002 -0.00001 -0.00067 -0.00109 0.00007 -0.00015 -0.00024 0.00110 -0.00003 0.00008 0.00014 0.00032 -0.00022 -0.00011 -0.00019 -0.00011 -0.00016 -0.00015 -0.00012 -0.00018 0.00010 0.00007 -0.00021 0.00060 0.00036 -0.00096 0.00032 -0.00038 0.00006 -0.00018 -0.00019 0.00037 -0.00001 0.00046 -0.00001 -0.00020 -0.00006 -0.00020 0.00059 -0.00033 -0.00038 0.00010 -0.00017 0.00020 -0.00010 0.00057 -0.00032 0.00003 0.00009 -0.00017 -0.00011 0.00013 -0.00059 0.00032 -0.00040 -0.00032 0.00043 -0.00035 0.00036 0.00003 0.00014 -0.00003 0.00008 0.00006 0.00001 -0.00003 0.00012 0.00007 0.00003 -0.00144 -0.00174 -0.00150 -0.00214 -0.00244 -0.00220 0.00054 -0.00022 0.00044 -0.00032 -0.00030 -0.00007 0.00019 0.00014 0.00002 0.00065 0.00038 0.00029 0.00024 -0.00003 0.00015 0.00024 0.00013 0.00023 0.00006 0.00021 0.00021 0.00001 0.00022 -0.00023 0.00049 0.00023 0.00011 -0.00034 -0.00032 -0.00013 0.00045 0.00000 0.00021 -0.00021 0.00019 -0.00053 0.00017 0.00013 -0.00009 0.00013 -0.00043 0.00044 -0.00014 0.00021 -0.00004 -0.00003 -0.00001 0.00042 -0.00041 0.00030 0.00013 0.00030 0.00013 -0.00097 0.00061 -0.00097 0.00061 0.00098 -0.00067 -0.00024 -0.00037 0.00027 -0.00024 0.00046 -0.00006 0.00006 0.00012 0.00020 -0.00012 -0.00006 0.00001 -0.00428 -0.00453 -0.00470 -0.00274 -0.00299 -0.00316 -0.00038 -0.00025 0.00012 0.00025 -0.00097 -0.00117 0.00025 -0.00001 -0.00022 0.00176 0.00034 0.00037 0.00038 0.00030 -0.00007 0.00012 -0.00006 0.00012 -0.00010 0.00006 0.00008 -0.00018 0.00033 -0.00015 0.00030 0.00083 0.00047 -0.00130 -0.00001 -0.00051 0.00051 -0.00017 0.00001 0.00016 0.00018 -0.00006 0.00016 -0.00006 -0.00015 -0.00007 0.00015 0.00012 -0.00053 0.00031 -0.00021 0.00017 -0.00017 0.00094 -0.00077 0.00033 0.00022 0.00013 0.00002 -0.00084 0.00001 -0.00065 0.00021 0.00065 -0.00025 -0.00062 -0.00001 0.00030 -0.00010 0.00043 0.00002 0.00013 0.00013 0.00017 0.00000 0.00001 0.00004 -0.00572 -0.00626 -0.00620 -0.00488 -0.00543 -0.00537 0.00015 -0.00047 0.00055 -0.00008 2.39014 2.65111 2.65224 1.93104 2.49361 2.73436 2.60231 2.85073 2.85731 2.79028 2.06499 2.09180 2.07986 2.09181 2.07613 2.09095 2.09063 2.11166 2.08868 2.08285 2.09143 2.05613 2.03751 2.18954 2.14932 2.02533 2.10852 2.12440 2.10326 2.05553 1.94457 1.92475 1.94451 1.88350 1.88063 1.88350 1.89136 1.94319 1.94835 1.89484 1.89959 1.88547 2.10281 2.14694 2.03343 -0.00029 -3.14140 3.14112 0.00001 0.00067 -3.13562 -3.14074 0.00615 -0.00104 3.13500 -3.14084 0.00102 0.00034 -3.14136 3.14140 -0.00029 -1.05007 -3.14125 1.05079 2.09204 0.00086 -2.09028 -3.08398 1.11648 -0.99225 0.06279 -2.01995 2.15451 3.14118 -0.00068 -0.00032 3.14101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000506 0.000100 0.009928 0.002199 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.434931e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 4 5 10 5 9 6 7 8 9 11 12 13 14 15 16 17 1.2653 1.4035 1.4034 1.0219 1.3197 1.446 1.3769 1.5083 1.5118 1.4764 1.0928 1.1069 1.1006 1.1069 1.0987 1.1065 1.1063 -DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 5 5 2 2 6 2 2 3 4 4 9 4 4 4 12 12 13 5 5 5 15 15 16 1 1 3 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 5 10 10 9 6 7 7 3 8 8 9 11 11 12 13 14 13 14 14 15 16 17 16 17 17 3 6 6 120.9991 119.6535 119.3474 119.8131 117.7603 116.714 125.5257 123.1474 116.0722 120.7799 121.7287 120.5074 117.7639 111.4051 110.2835 111.4032 107.9204 107.7608 107.9208 108.3578 111.33 111.6623 108.5486 108.8508 108.0194 120.4918 122.9569 116.5513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002 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 5 5 10 10 4 4 10 10 9 9 5 5 2 2 7 7 2 2 2 6 6 6 2 2 2 3 3 3 4 4 11 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 4 4 4 4 5 5 5 5 5 5 9 9 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 6 7 6 7 3 8 3 8 2 8 1 6 9 11 9 11 12 13 14 12 13 14 15 16 17 15 16 17 1 3 1 -0.0356 -180.0015 179.9657 -0.0003 0.0869 -179.6584 -179.9143 0.3404 -0.0971 179.6366 -179.9214 0.0588 0.0019 -179.9806 179.9646 -0.018 -60.1721 -179.9882 60.1965 119.8649 0.0488 -119.7665 -176.371 64.3284 -56.4966 3.8772 -115.4234 123.7516 179.9674 -0.0122 -0.0496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.077 AuxInfo=1/0/N:7,8,6,4,5,9,2,3,1/CRV:3.3,4.3,5.3,6.3,8.2,9.1/rA:17O1NN2C3C3C3CCC3HHHHHHHH/rB:;;s2;s2s3;s4;s4;s5;s1s3s6;s2;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.977088 0.000000 2.304053 2.365667 0.000000 3.545149 1.373550 2.799097 0.000000 3.457932 1.374388 1.303109 2.382585 0.000000 2.349423 2.347542 2.473187 1.342274 2.729145 0.000000 4.838743 2.457949 4.292416 1.496573 3.733832 2.491342 0.000000 4.719101 2.462425 2.415319 3.739346 1.505719 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-0.02527 -0.12195 0.00308 -0.00237 -0.00166 -0.00645 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13246 0.85923 0.97292 0.83691 1.31731 1.09115 0.99175 0.42136 0.22667 0.35938 1.15906 0.83117 0.82965 0.70773 1.00136 1.00184 1.15809 0.04505 0.18043 0.45639 1.15970 0.83030 0.89211 0.69618 1.15868 0.93215 0.87526 0.29421 -0.17559 0.28659 1.17436 0.81407 0.76926 0.22927 0.89099 0.90531 0.79200 -0.13609 -0.05920 0.20896 1.17442 0.81421 0.78188 0.26677 0.84450 0.94385 0.76225 0.10113 0.00992 0.19074 1.17432 0.81406 0.75005 0.54458 0.91398 0.93527 0.79474 0.16293 0.12860 0.24115 1.17414 0.81430 0.72415 0.71710 0.87630 0.94684 0.93545 0.14405 0.26733 0.20090 1.17415 0.81428 0.72704 0.70645 0.93024 0.89629 0.93126 0.23106 0.17740 0.18084 1.17444 0.81406 0.79218 0.27916 0.90180 0.87906 0.75606 0.21260 0.04595 0.18231 0.49647 0.18242 0.51273 0.22366 0.51081 0.25064 0.50980 0.22845 0.51075 0.25064 0.50587 0.20384 0.51039 0.25468 0.51121 0.26266 -4.8783 7.2136 0.0140 8.7083 -51.1836 -55.4914 -53.3511 6.6646 -0.0016 0.0341 2.1584 -2.1493 -0.0091 6.6646 -0.0016 0.0341 -13.3750 32.1700 0.1842 -13.8875 8.0417 -0.1639 3.7478 -2.8239 -0.0102 0.1095 -782.8508 -754.3903 -65.5026 11.3558 -0.9897 19.9276 -0.4140 0.4146 0.5217 -247.8079 -147.2607 -122.7169 -0.0132 0.3182 -8.3064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:7,8,6,4,5,9,2,3,1/CRV:3.3,4.3,5.3,6.3,8.2,9.1/rA:17O1NN2C3C3C3CCC3HHHHHHHH/rB:;;s2;s2s3;s4;s4;s5;s1s3s6;s2;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.072288 0.000000 2.355599 2.395060 0.000000 3.651153 1.403525 2.849503 0.000000 3.539389 1.403369 1.319676 2.442986 0.000000 2.411079 2.380327 2.485826 1.376898 2.767661 0.000000 4.974710 2.479586 4.351969 1.508349 3.790561 2.566036 0.000000 4.819033 2.473864 2.463560 3.787713 1.511825 4.276314 4.943653 0.000000 1.265320 2.807088 1.446027 2.492733 2.393749 1.476393 3.917457 3.798580 0.000000 5.093398 1.021868 3.298080 2.105532 2.102221 3.307842 2.627613 2.610805 3.828416 0.000000 2.675464 3.384046 3.469336 2.148881 3.859740 1.092782 2.822637 5.369010 2.208398 4.233714 0.000000 5.632973 2.795826 4.832837 2.172307 4.130345 3.290110 1.106871 5.111834 4.547306 2.691314 3.587928 0.000000 5.021706 3.403081 4.909694 2.153506 4.591885 2.691424 1.100649 5.872268 4.163141 3.696189 2.495181 1.785023 0.000000 5.632333 2.795968 4.832234 2.172283 4.130452 3.289565 1.106872 5.114851 4.546628 2.691584 3.587155 1.788236 1.785028 0.000000 4.780010 3.379938 2.535892 4.568407 2.130499 4.786846 5.853701 1.098694 3.980362 3.670059 5.856301 6.084994 6.709085 6.067849 0.000000 5.460969 2.816368 3.171304 4.142855 2.174108 4.767081 5.143662 1.106451 4.420929 2.723956 5.839202 5.071517 6.115637 5.393108 1.790190 0.000000 5.519983 2.766140 3.220955 4.110451 2.178115 4.771715 5.084796 1.106267 4.461076 2.628717 5.844875 5.306519 6.069675 5.013724 1.793430 1.790347 0.000000 1.8702818 1.7670283 0.9192601 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= 104 104 104 104 104 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2411 LenP2D= 8861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.60D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 104 104 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -417.358560515313 -416.432488801792 0.926071713521 -417.277799982679 -0.845311180887 -417.618472647128 -0.340672664449 -417.620494384736 -0.002021737608 -417.624270398585 -0.003776013849 -417.624846564231 -0.000576165646 -417.624924807357 -0.000078243126 -417.624957874218 -0.000033066861 -417.624967951669 -0.000010077452 -417.624970348847 -0.000002397177 -417.624940920212 0.000029428634 -417.624940967282 -0.000000047070 -417.624940975257 -0.000000007974 -417.624940981529 -0.000000006273 -417.624940984816 -0.000000003287 -417.624940984895 -0.000000000079 -417.624940984903 -0.000000000008 -417.624940984906 -0.000000000003 -417.624940985 19 4.163213547457e+02 -1.838832235491e+03 5.725283371532e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17083231. IVT= 53564 IEndB= 53564 NGot= 939524096 MDV= 923387577 LenX= 923387577 LenY= 923375900 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.91928418e+00 2.83804097e+00 5.51543134e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.028590144 -0.051983901 0.000006955 -0.002314336 0.014068013 -0.000172281 0.019552297 0.004421577 -0.000441036 -0.034467671 -0.002615724 0.000210938 0.022638024 0.017362507 0.000122330 0.027968359 -0.014211925 -0.000073349 -0.001050756 0.004561566 -0.000087883 -0.006688927 0.000227749 -0.000753610 -0.048925580 0.005447192 0.000240447 0.002662614 0.007891934 -0.000109641 -0.002788092 -0.003749549 -0.000033945 -0.004103834 0.005211042 0.005643035 0.000511174 -0.003514316 0.000008556 -0.004097305 0.005164893 -0.005578545 0.000995187 -0.003582702 0.000111602 0.001187775 0.007222345 0.006026631 0.000330928 0.008079300 -0.005120204 0.051983901 0.014043655 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -417.634903216950 -417.635227660945 -0.000324443995 -417.635201301942 0.000026359004 -417.635237285857 -0.000035983915 -417.635237119293 0.000000166563 -417.635237760674 -0.000000641380 -417.635207482342 0.000030278332 -417.635207532184 -0.000000049843 -417.635207526190 0.000000005994 -417.635207533957 -0.000000007766 -417.635207534813 -0.000000000857 -417.635207534847 -0.000000000033 -417.635207534857 -0.000000000011 -417.635207534854 0.000000000003 -417.635207535 14 4.156938835877e+02 -1.823882741400e+03 5.654655398874e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17082370. IVT= 53564 IEndB= 53564 NGot= 939524096 MDV= 923387577 LenX= 923387577 LenY= 923375900 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.718139 -14.072851 -13.993574 -10.002681 -9.986510 -9.984865 -9.929645 -9.916641 -9.914605 -0.939863 -0.914515 -0.826579 -0.751732 -0.687631 -0.665824 -0.582481 -0.576889 -0.522475 -0.482264 -0.430964 -0.416394 -0.403828 -0.400410 -0.382245 -0.378656 -0.362944 -0.362070 -0.328858 -0.324309 -0.268098 -0.218185 -0.208068 -0.182415 -0.062373 -0.059930 0.022209 0.070369 0.073158 0.088751 0.104421 0.116138 0.127373 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1.494527 1.238757 1.759005 1.446946 1.354702 1.306086 1.192925 1.826416 2.055915 1.269730 1.354010 1.635874 2.054458 1.910179 1.485029 1.441706 2.749988 1.307380 2.594716 2.340106 1.469557 2.997785 2.332779 2.096175 2.098459 3.544966 3.009672 2.130092 2.104440 2.187947 2.305440 2.871294 2.784797 2.643577 2.688700 2.546877 3.154710 2.855034 2.836244 2.920038 2.606643 2.566301 2.546976 2.639312 2.655824 2.800724 2.547768 2.613283 2.729072 3.665593 4.035934 5.191565 57.406178 57.410452 57.402706 57.388864 57.386770 57.391397 80.074550 80.070772 105.843774 4.156938835877D+02 PT367.300S 2017-06-11T15:41:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C C C H H H H H H H H -0.209138 -0.370765 0.050407 0.411072 0.110327 -0.459695 -0.800552 -0.769019 -0.037610 0.321104 0.263617 0.238552 0.261744 0.238614 0.290294 0.234921 0.226127 0.00000 -9.98486 -9.92965 -9.91664 -9.91460 -0.93986 -0.91452 -0.82658 -0.75173 -0.68763 -0.66582 -0.58248 -0.57689 -0.52247 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94 95 96 97 98 99 100 101 102 103 104 105 106 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 -18.71814 -14.07285 -13.99357 -10.00268 -9.98651 -9.98486 -9.92965 -9.91664 -9.91460 -0.93986 -0.91452 -0.82658 -0.75173 -0.68763 -0.66582 -0.58248 -0.57689 -0.52247 -0.48226 -0.43096 -0.41639 -0.40383 -0.40041 -0.38225 -0.37866 -0.36294 -0.36207 -0.32886 -0.32431 -0.26810 -0.21818 -0.20807 -0.18241 -0.06237 -0.05993 0.02221 0.07037 0.07316 0.08875 0.10442 0.11614 0.12737 0.14232 0.14847 0.15305 0.16368 0.16781 0.18932 0.21282 0.22317 0.22362 0.24140 0.24758 0.26162 0.26675 0.27758 0.31294 0.33237 0.34052 0.35525 0.35853 0.39010 0.39648 0.41234 0.42774 0.43455 0.45787 0.46674 0.53500 0.54548 0.55481 0.57458 0.66333 0.66662 0.68279 0.76010 0.78571 0.78786 0.78943 0.81800 0.82494 0.87461 0.89073 0.94328 0.98767 1.02470 1.03031 1.04780 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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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13254 0.85915 0.97691 0.85584 1.29334 1.07947 0.99393 0.41873 0.24993 0.36911 1.15914 0.83115 0.82816 0.73452 0.98813 0.98911 1.14892 0.07076 0.18859 0.46461 1.15981 0.83025 0.89381 0.73615 1.14448 0.91547 0.85783 0.31005 -0.14144 0.29146 1.17446 0.81409 0.77090 0.27665 0.87879 0.88471 0.77644 -0.13803 -0.05505 0.20700 1.17449 0.81423 0.78387 0.27926 0.82601 0.93437 0.76084 0.09400 -0.00151 0.19684 1.17434 0.81411 0.75032 0.53945 0.91142 0.92368 0.79794 0.13878 0.11666 0.25298 1.17417 0.81433 0.72270 0.72679 0.86819 0.94295 0.93110 0.14158 0.25976 0.20668 1.17417 0.81432 0.72450 0.72060 0.92866 0.88981 0.92568 0.23167 0.17370 0.18968 1.17454 0.81409 0.79106 0.29217 0.88975 0.85637 0.74446 0.20062 0.04461 0.18927 0.49406 0.18773 0.50899 0.23910 0.50541 0.25434 0.50740 0.23426 0.50540 0.25430 0.50361 0.20889 0.50499 0.25996 0.50569 0.26596 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C C C H H H H H H H H -0.228954 -0.403085 0.002148 0.410045 0.137609 -0.419680 -0.788258 -0.772794 0.003063 0.318206 0.251909 0.240253 0.258337 0.240305 0.287499 0.235047 0.228351 0.00000 -2.02275762e+00 2.88299971e+00 8.85522605e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1413 7.3279 0.0225 8.9516 -51.0477 -55.6182 -53.8013 7.1557 0.0299 0.0135 2.4414 -2.1291 -0.3122 7.1557 0.0299 0.0135 -17.4635 38.3919 0.2700 -14.7815 10.8597 -0.0145 3.3076 -1.8075 0.0548 0.1040 -796.5459 -789.3966 -66.6336 13.5987 -0.4030 30.4765 -0.8394 0.6366 0.1724 -256.2670 -150.3504 -128.3554 -0.0584 0.4971 -7.1402 0 -417.6352075 5.85E-9 2.045E-4 1.8151074,-1.5829693,-0.2321381,5.3201158,0.0222042,0.0100557 C01 [X(C6H8N2O1)] -2.0227576 2.8829997 0.0088552 @ -0.000148370 0.000486749 -0.000031664 -0.000268666 -0.000185514 0.000047763 0.000073826 0.000364757 -0.000030369 0.000447753 0.000455642 -0.000011737 0.000095461 -0.000109480 -0.000066009 -0.000277424 -0.000093864 -0.000032685 -0.000086962 -0.000108682 0.000008294 0.000074486 0.000092312 0.000070234 0.000155116 -0.001010378 0.000083904 0.000014405 0.000014634 0.000005059 0.000027751 -0.000000854 0.000001570 -0.000031214 0.000029178 0.000027167 0.000011762 0.000007528 -0.000000756 -0.000029177 0.000027211 -0.000029185 -0.000029107 0.000005772 0.000003206 -0.000031189 0.000034082 0.000010220 0.000001549 -0.000009092 -0.000055011 116.077 AuxInfo=1/0/N:7,8,6,4,5,9,2,3,1/CRV:3.3,4.3,5.3,6.3,8.2,9.1/rA:17O1NN2C3C3C3CCC3HHHHHHHH/rB:;;s2;s2s3;s4;s4;s5;s1s3s6;s2;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000081098 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H8N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.077 0 1 AuxInfo=1/0/N:7,8,6,4,5,9,2,3,1/CRV:3.3,4.3,5.3,6.3,8.2,9.1/rA:17O1NN2C3C3C3CCC3HHHHHHHH/rB:;;s2;s2s3;s4;s4;s5;s1s3s6;s2;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6258.inp" -scrdir="/scratch/" chk=000081098-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 000081098 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 0 2 2 0 0 0 0 0 0 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 (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| 0.000984 0.000191 0.124605 0.034096 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.753228e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 425.0881006460 106 248 106 33 33 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:7,8,6,4,5,9,2,3,1/CRV:3.3,4.3,5.3,6.3,8.2,9.1/rA:17O1NN2C3C3C3CCC3HHHHHHHH/rB:;;s2;s2s3;s4;s4;s5;s1s3s6;s2;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.072289 0.000000 2.355599 2.395060 0.000000 3.651153 1.403526 2.849504 0.000000 3.539389 1.403369 1.319676 2.442987 0.000000 2.411079 2.380327 2.485826 1.376898 2.767661 0.000000 4.974709 2.479587 4.351969 1.508348 3.790561 2.566036 0.000000 4.819033 2.473864 2.463560 3.787714 1.511825 4.276315 4.943653 0.000000 1.265319 2.807089 1.446028 2.492734 2.393750 1.476393 3.917456 3.798580 0.000000 5.093398 1.021867 3.298080 2.105532 2.102221 3.307842 2.627613 2.610805 3.828417 0.000000 2.675464 3.384046 3.469336 2.148881 3.859740 1.092781 2.822637 5.369010 2.208397 4.233715 0.000000 5.632973 2.795827 4.832837 2.172306 4.130345 3.290109 1.106870 5.111835 4.547306 2.691314 3.587928 0.000000 5.021706 3.403081 4.909694 2.153506 4.591886 2.691424 1.100649 5.872269 4.163142 3.696189 2.495182 1.785023 0.000000 5.632333 2.795968 4.832234 2.172283 4.130453 3.289565 1.106873 5.114851 4.546628 2.691583 3.587155 1.788235 1.785029 0.000000 4.780009 3.379937 2.535891 4.568406 2.130498 4.786846 5.853701 1.098693 3.980362 3.670058 5.856300 6.084994 6.709085 6.067849 0.000000 5.460969 2.816368 3.171304 4.142856 2.174108 4.767081 5.143662 1.106451 4.420929 2.723956 5.839202 5.071518 6.115637 5.393108 1.790190 0.000000 5.519982 2.766140 3.220955 4.110452 2.178114 4.771715 5.084796 1.106267 4.461077 2.628717 5.844875 5.306519 6.069675 5.013724 1.793429 1.790347 0.000000 C6H8N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:7,8,6,4,5,9,2,3,1/CRV:3.3,4.3,5.3,6.3,8.2,9.1/rA:17O1NN2C3C3C3CCC3HHHHHHHH/rB:;;s2;s2s3;s4;s4;s5;s1s3s6;s2;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 1.8702816 1.7670284 0.9192601 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= 2485 NPrTT= 12774 LenC2= 2411 LenP2D= 8861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.60D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 104 104 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -417.376020609159 -417.267137369157 0.108883240002 -417.377878846738 -0.110741477580 -417.111680251813 0.266198594924 -417.628966021903 -0.517285770090 -417.629736741687 -0.000770719783 -417.634189477704 -0.004452736017 -417.634947755770 -0.000758278066 -417.635056853598 -0.000109097828 -417.635129644819 -0.000072791221 -417.635135993356 -0.000006348537 -417.635203516243 -0.000067522887 -417.635203246718 0.000000269525 -417.635203604727 -0.000000358010 -417.635203601893 0.000000002835 -417.635203614584 -0.000000012691 -417.635203614987 -0.000000000403 -417.635203615019 -0.000000000033 -417.635203615023 -0.000000000004 -417.635203615 19 4.156939747317e+02 -1.823882841259e+03 5.654655622666e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17082758. IVT= 53952 IEndB= 53952 NGot= 4160749568 MDV= 4144612661 LenX= 4144612661 LenY= 4144600984 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= 5671 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 4160749288 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17077016. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.46D-15 1.85D-09 XBig12= 2.89D+02 1.26D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.46D-15 1.85D-09 XBig12= 1.03D+02 2.04D+00. 51 vectors produced by pass 2 Test12= 4.46D-15 1.85D-09 XBig12= 3.69D-01 7.22D-02. 51 vectors produced by pass 3 Test12= 4.46D-15 1.85D-09 XBig12= 4.24D-04 2.92D-03. 33 vectors produced by pass 4 Test12= 4.46D-15 1.85D-09 XBig12= 6.48D-08 3.54D-05. 6 vectors produced by pass 5 Test12= 4.46D-15 1.85D-09 XBig12= 4.57D-12 2.29D-07. 1 vectors produced by pass 6 Test12= 4.46D-15 1.85D-09 XBig12= 6.72D-16 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 244 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.059 -4.228 108.936 -0.071 -0.051 44.247 143.288 -33.072 266.018 -0.098 -0.034 67.756 (Enter /mnt/data/applications/G09/g09/l716.exe) PT266.400S 2017-06-11T15:42:23.000+02:00 -18.71814 -14.07285 -13.99357 -10.00269 -9.98651 -9.98486 -9.92964 -9.91664 -9.91460 -0.93986 -0.91452 -0.82658 -0.75173 -0.68763 -0.66582 -0.58248 -0.57689 -0.52247 -0.48226 -0.43096 -0.41639 -0.40383 -0.40041 -0.38224 -0.37865 -0.36294 -0.36207 -0.32886 -0.32431 -0.26810 -0.21819 -0.20807 -0.18242 -0.06237 -0.05993 0.02221 0.07036 0.07316 0.08874 0.10441 0.11614 0.12738 0.14231 0.14848 0.15306 0.16367 0.16780 0.18930 0.21283 0.22316 0.22364 0.24138 0.24756 0.26162 0.26671 0.27758 0.31295 0.33236 0.34052 0.35525 0.35852 0.39009 0.39646 0.41235 0.42774 0.43453 0.45786 0.46676 0.53500 0.54548 0.55481 0.57458 0.66330 0.66659 0.68280 0.76008 0.78570 0.78784 0.78944 0.81800 0.82493 0.87460 0.89075 0.94327 0.98767 1.02471 1.03032 1.04780 1.07039 1.10399 1.12358 1.19580 1.26010 1.28807 1.34555 1.39672 1.71489 22.34794 22.41710 22.49602 22.59608 22.60648 22.68354 31.44208 31.52584 41.58091 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C C C H H H H H H H H -0.228929 -0.403065 0.002176 0.410236 0.137468 -0.419788 -0.788286 -0.772780 0.003024 0.318203 0.251957 0.240240 0.258341 0.240292 0.287501 0.235054 0.228357 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N N C C C C C C -0.228929 -0.084862 0.002176 0.410236 0.137468 -0.167831 -0.049413 -0.021868 0.003024 0.00000 1.52840872e+00 -3.17278559e+00 4.40581630e-03 8.90594443e+01 -4.22802096e+00 1.08935599e+02 -7.11149620e-02 -5.07356451e-02 4.42468645e+01 -12.0598 -8.2265 -0.0006 0.0010 0.0011 4.5087 65.4485 105.2284 132.3884 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 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 65.3884 105.2126 132.3791 169.6288 216.6659 266.0652 322.7214 488.8024 499.7331 542.6339 552.9721 590.6098 601.0353 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