Gaussian 09 GINC-KIMIK2063 CBGUSER 000143467 EM64L-G09RevD.01 19-Jul-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 216.06539999999995 0 1 AuxInfo=1/0/N:14,15,12,13,8,9,10,11,4,6,5,7,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.2,6.2,9.1,10.1,11.1,12.1/rA:19OOOO1O1O1O1N2N2NNC3C3CCHHHH/rB:;;;;;;s3;s3;s1s4s6;s2s5s7;s8;s9s12;s1s12;s2s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10363.inp" -scrdir="/scratch/" chk=000143467.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000143467 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 6 7 8 9 12 12 13 14 14 15 15 10 14 11 15 8 9 10 11 10 11 12 13 13 14 15 16 17 18 19 1.4214 1.4242 1.418 1.4329 1.3962 1.3963 1.2317 1.2315 1.2332 1.2332 1.3206 1.3319 1.379 1.4918 1.4692 1.0983 1.0988 1.0984 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 8 3 3 1 1 4 2 2 5 8 8 13 9 9 12 1 1 1 12 12 16 2 2 2 13 13 18 1 2 3 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 9 12 13 4 6 6 5 7 7 13 14 14 12 15 15 12 16 17 16 17 17 13 18 19 18 19 19 113.4538 113.123 111.2106 103.5563 104.393 112.7655 117.6925 129.542 112.4408 118.0162 129.543 111.5598 119.7895 128.6508 109.2803 120.6842 130.0355 111.8707 109.9896 109.8496 108.3196 108.3261 108.3985 112.7141 109.5659 109.4323 108.4006 108.4067 108.2135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 10 15 15 11 11 11 9 8 6 7 3 3 3 3 8 8 14 14 8 8 8 13 13 13 9 9 9 12 12 12 1 1 1 1 1 2 2 2 2 2 3 3 4 5 8 8 9 9 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 14 14 14 11 11 15 15 15 8 9 10 11 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 6 12 16 17 5 7 13 18 19 12 13 1 2 13 14 12 15 9 15 9 15 1 16 17 1 16 17 2 18 19 2 18 19 0.0061 -179.9797 179.9978 59.572 -59.6629 0.0006 -179.9775 -179.9995 59.207 -59.2915 -0.0238 0.0295 -179.9836 -179.9749 0.0088 -179.9716 -0.0232 179.945 0.0095 -179.9547 179.9877 0.0235 89.9683 -148.637 -31.256 -90.0083 31.3864 148.7674 90.0348 -148.5079 -31.2582 -90.0045 31.4528 148.7025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 114 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 19 19 19 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= 4851 NPrTT= 25978 LenC2= 4241 LenP2D= 14592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.22D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00528 0.01018 0.01074 0.01140 0.01306 0.01731 0.01891 0.02906 0.02957 0.03937 0.05935 0.06224 0.07207 0.07301 0.07545 0.10856 0.10954 0.13510 0.13562 0.18382 0.21936 0.22142 0.24477 0.24998 0.25003 0.25013 0.25025 0.25051 0.25645 0.28560 0.31032 0.33551 0.33792 0.33834 0.33873 0.34357 0.35292 0.37025 0.40948 0.41824 0.42621 0.44014 0.45315 0.47914 0.56650 0.64098 0.89694 0.89782 0.90360 0.92275 RFO step: Lambda=-4.09092023D-07. 1 2 3 0.00149513 0.00000217 0.00000000 0.00000160 0.00000058 0.00000058 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.90724 2.82697 2.90681 2.82764 2.73567 2.73484 2.39308 2.39315 2.36742 2.36750 2.54327 2.54302 2.73820 2.82997 2.83000 2.08624 2.08255 2.08613 2.08252 1.94354 1.94350 1.92612 1.82653 1.82685 2.03024 1.95524 2.29770 2.03039 1.95528 2.29750 1.92260 2.11601 2.24452 1.92259 2.11602 2.24453 1.81718 1.90682 1.92983 1.94367 1.93994 1.92382 1.81698 1.90666 1.92965 1.94373 1.93992 1.92426 0.03460 -3.11124 3.09934 1.02135 -1.09892 0.03545 -3.11072 3.09701 1.01914 -1.10147 0.00424 0.00344 3.13633 3.13592 -0.00993 3.12171 -0.00945 3.12233 0.01298 -3.11787 -3.11773 0.03461 2.13015 -2.10034 0.05210 -1.02339 1.02930 -3.10144 2.12890 -2.10186 0.05118 -1.02449 1.02794 -3.10221 -0.00019 0.00014 -0.00016 0.00002 -0.00009 -0.00001 -0.00021 -0.00023 -0.00015 -0.00016 -0.00011 0.00000 0.00006 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00005 0.00014 -0.00007 -0.00012 -0.00002 -0.00002 0.00004 -0.00004 -0.00002 0.00007 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00003 0.00000 0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 0.00008 -0.00027 0.00001 0.00002 0.00005 0.00009 0.00009 0.00002 0.00002 -0.00001 -0.00004 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00003 0.00004 -0.00007 0.00004 0.00003 -0.00006 0.00000 -0.00003 0.00003 0.00002 -0.00007 0.00005 -0.00003 -0.00006 -0.00011 0.00010 0.00005 0.00004 0.00003 -0.00004 -0.00006 0.00004 0.00001 0.00003 0.00025 0.00022 -0.00112 -0.00119 -0.00114 0.00053 0.00049 -0.00095 -0.00099 -0.00096 -0.00027 0.00018 -0.00005 -0.00005 0.00025 0.00015 -0.00002 -0.00012 -0.00015 -0.00005 -0.00005 0.00006 0.00016 0.00013 0.00028 0.00004 0.00001 0.00017 0.00157 0.00156 0.00162 0.00146 0.00144 0.00150 -0.00061 0.00046 -0.00054 0.00016 -0.00019 -0.00001 -0.00012 -0.00014 -0.00012 -0.00013 -0.00012 0.00004 0.00007 -0.00007 -0.00005 -0.00003 0.00000 0.00003 0.00000 0.00002 0.00006 0.00030 -0.00017 -0.00023 0.00001 0.00000 0.00000 -0.00008 0.00001 0.00007 0.00009 -0.00006 -0.00003 0.00002 -0.00003 0.00001 0.00005 -0.00001 -0.00015 -0.00012 -0.00001 0.00022 0.00024 0.00000 -0.00019 -0.00003 0.00000 -0.00002 0.00008 -0.00001 -0.00130 -0.00118 -0.00135 -0.00090 -0.00055 -0.00062 -0.00072 -0.00058 -0.00016 0.00006 -0.00011 0.00043 0.00020 0.00019 0.00007 -0.00031 -0.00017 0.00024 -0.00016 0.00025 -0.00181 -0.00185 -0.00166 -0.00182 -0.00186 -0.00167 -0.00109 -0.00096 -0.00100 -0.00154 -0.00141 -0.00145 -0.00088 0.00054 -0.00081 0.00017 -0.00017 0.00004 -0.00003 -0.00005 -0.00009 -0.00011 -0.00012 0.00000 0.00008 -0.00006 -0.00003 -0.00006 -0.00001 0.00002 -0.00001 0.00005 0.00009 0.00029 -0.00017 -0.00024 0.00004 0.00004 -0.00008 -0.00004 0.00003 0.00001 0.00009 -0.00009 0.00000 0.00004 -0.00011 0.00006 0.00001 -0.00006 -0.00025 -0.00002 0.00005 0.00025 0.00027 -0.00004 -0.00025 0.00001 0.00001 0.00001 0.00033 0.00021 -0.00242 -0.00237 -0.00249 -0.00037 -0.00006 -0.00158 -0.00172 -0.00154 -0.00043 0.00023 -0.00016 0.00039 0.00045 0.00034 0.00004 -0.00043 -0.00033 0.00019 -0.00021 0.00031 -0.00165 -0.00172 -0.00138 -0.00178 -0.00185 -0.00151 0.00048 0.00060 0.00062 -0.00008 0.00003 0.00005 2.90635 2.82751 2.90601 2.82781 2.73550 2.73488 2.39305 2.39310 2.36732 2.36738 2.54314 2.54302 2.73828 2.82991 2.82997 2.08618 2.08254 2.08614 2.08251 1.94359 1.94359 1.92641 1.82636 1.82661 2.03028 1.95528 2.29762 2.03035 1.95531 2.29751 1.92269 2.11592 2.24452 1.92263 2.11591 2.24459 1.81720 1.90676 1.92958 1.94364 1.93999 1.92407 1.81725 1.90662 1.92941 1.94374 1.93993 1.92427 0.03493 -3.11103 3.09692 1.01898 -1.10141 0.03508 -3.11078 3.09543 1.01742 -1.10301 0.00381 0.00368 3.13617 3.13630 -0.00948 3.12205 -0.00940 3.12190 0.01266 -3.11768 -3.11793 0.03492 2.12850 -2.10206 0.05072 -1.02517 1.02745 -3.10295 2.12938 -2.10127 0.05180 -1.02457 1.02796 -3.10216 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000225 0.000062 0.007894 0.001495 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.926279e-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 1 1 2 2 3 3 4 5 6 7 8 9 12 12 13 14 14 15 15 10 14 11 15 8 9 10 11 10 11 12 13 13 14 15 16 17 18 19 1.5384 1.496 1.5382 1.4963 1.4477 1.4472 1.2664 1.2664 1.2528 1.2528 1.3458 1.3457 1.449 1.4976 1.4976 1.104 1.102 1.1039 1.102 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 8 3 3 1 1 4 2 2 5 8 8 13 9 9 12 1 1 1 12 12 16 2 2 2 13 13 18 1 2 3 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 9 12 13 4 6 6 5 7 7 13 14 14 12 15 15 12 16 17 16 17 17 13 18 19 18 19 19 111.3564 111.3544 110.3587 104.6526 104.6708 116.3242 112.0267 131.6485 116.333 112.0291 131.6372 110.1568 121.2385 128.6018 110.1565 121.2387 128.6019 104.1169 109.2526 110.5711 111.3639 111.1504 110.2267 104.1052 109.2436 110.5611 111.3675 111.1495 110.2521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 14 14 10 10 10 15 15 11 11 11 9 8 6 7 3 3 3 3 8 8 14 14 8 8 8 13 13 13 9 9 9 12 12 1 1 1 1 1 2 2 2 2 2 3 3 4 5 8 8 9 9 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 10 10 14 14 14 11 11 15 15 15 8 9 10 11 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 4 6 12 16 17 5 7 13 18 19 12 13 1 2 13 14 12 15 9 15 9 15 1 16 17 1 16 17 2 18 19 2 18 1.9823 -178.2609 177.579 58.519 -62.9635 2.0313 -178.2309 177.4458 58.3923 -63.1095 0.2429 0.1972 179.6983 179.6749 -0.5689 178.861 -0.5412 178.8961 0.7438 -178.6405 -178.6325 1.9831 122.0486 -120.3404 2.9851 -58.6361 58.9748 -177.6997 121.9769 -120.4278 2.9325 -58.699 58.8963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.06539999999995 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4.265890 2.578791 4.799751 3.877052 4.169387 3.213157 4.171590 2.727102 3.918217 2.160096 3.000048 1.103989 3.349126 0.000000 2.147310 4.335544 3.991620 2.629911 6.276104 3.940322 5.948548 2.596673 4.429560 2.782789 5.562229 2.155948 3.535559 1.102036 4.380725 1.809570 0.000000 2.810381 2.132249 4.266147 4.800614 2.577358 4.169543 3.876238 4.171597 3.213540 3.918557 2.726045 2.999639 2.160110 3.348228 1.103930 3.502683 4.402197 0.000000 4.334501 2.147486 3.991211 6.278073 2.631718 5.949183 3.941384 4.429650 2.596578 5.563311 2.783970 3.535561 2.155939 4.380729 1.102020 4.403195 5.419254 1.809788 0.000000 0.5135970 0.5084548 0.2915041 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= 155 155 155 155 155 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4851 NPrTT= 25978 LenC2= 4306 LenP2D= 14751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.27D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -898.463376552248 -898.190027685627 0.273348866622 -898.698113051492 -0.508085365866 -898.226888180099 0.471224871393 -898.925766517725 -0.698878337626 -898.923296328607 0.002470189117 -898.995097815367 -0.071801486759 -899.001468474194 -0.006370658827 -899.002051579855 -0.000583105661 -899.002085473344 -0.000033893490 -899.002089831106 -0.000004357761 -899.002171126261 -0.000081295156 -899.002170358234 0.000000768027 -899.002171288096 -0.000000929862 -899.002171239948 0.000000048148 -899.002171293375 -0.000000053427 -899.002171293992 -0.000000000617 -899.002171294047 -0.000000000055 -899.002171294078 -0.000000000032 -899.002171294068 0.000000000010 -899.002171294 20 8.971150551847e+02 -4.105258946648e+03 1.311491865792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000777. IVT= 95376 IEndB= 95376 NGot= 402653184 MDV= 323662168 LenX= 323662168 LenY= 323636763 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.80885677e-04 7.90099215e-03 1.24543398e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 1 1 1 1 -0.006776760 -0.034326419 -0.060749380 0.009409707 -0.037068945 0.059770696 -0.002390891 -0.038142442 -0.001320973 0.000893039 0.030261467 0.059624053 -0.001267142 0.031600928 -0.060937596 0.016485149 0.002956234 -0.031639286 -0.016886650 0.002969286 0.031657865 0.024681714 -0.015748238 0.009920520 -0.026185820 -0.010762138 -0.010784163 0.006247289 0.007465159 0.001784929 -0.006130070 0.007799263 -0.002773123 0.047123864 0.036070544 0.009041240 -0.036740931 0.006412034 -0.002593211 -0.019475472 -0.005879176 0.035980211 0.011335681 0.004445772 -0.037187073 -0.000399071 0.004672668 0.004220558 0.001186669 0.001161292 0.003887777 0.000103037 0.004716107 -0.004189969 -0.001213341 0.001396602 -0.003713076 0.060937596 0.024282008 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -899.042677577663 -899.042746885942 -0.000069308279 -899.042742660922 0.000004225021 -899.042747815261 -0.000005154339 -899.042873264583 -0.000125449322 -899.042865944914 0.000007319670 -899.042873722774 -0.000007777861 -899.042873756164 -0.000000033390 -899.042873975642 -0.000000219478 -899.042873983722 -0.000000008080 -899.042873984143 -0.000000000421 -899.042873984376 -0.000000000232 -899.042873984439 -0.000000000064 -899.042873984427 0.000000000013 -899.042873984 14 8.956576616010e+02 -4.107672152125e+03 1.314217769863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000777. IVT= 95376 IEndB= 95376 NGot= 402653184 MDV= 323662168 LenX= 323662168 LenY= 323636763 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= 12561 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.911955 -18.874046 -18.874038 -18.869652 -18.869582 -18.868936 -18.868863 -14.288149 -14.288104 -14.114466 -14.114453 -10.016791 -10.016771 -10.013231 -10.013025 -1.194075 -1.194012 -1.111212 -1.043023 -1.042927 -0.997205 -0.994560 -0.881331 -0.857556 -0.730898 -0.725413 -0.631188 -0.621289 -0.608819 -0.582118 -0.551048 -0.547262 -0.533204 -0.531843 -0.508084 -0.504026 -0.490563 -0.470282 -0.459384 -0.455034 -0.442655 -0.406130 -0.401393 -0.387375 -0.339342 -0.333075 -0.330149 -0.330020 -0.329706 -0.319175 -0.315335 -0.308310 -0.304066 -0.303568 -0.303046 -0.301972 -0.160152 -0.160022 -0.141117 -0.114305 -0.092651 -0.060169 -0.037169 -0.001476 0.030411 0.039239 0.072502 0.077104 0.092770 0.092822 0.114952 0.128659 0.146068 0.148029 0.202978 0.209343 0.213553 0.217056 0.233991 0.248341 0.252578 0.257958 0.265658 0.304533 0.342414 0.347756 0.368664 0.374521 0.399842 0.410767 0.417282 0.421368 0.422859 0.440117 0.447360 0.450441 0.463368 0.479433 0.486936 0.496380 0.542879 0.552125 0.560162 0.562979 0.567618 0.573004 0.574521 0.606415 0.611634 0.637204 0.656056 0.672743 0.679896 0.700470 0.716269 0.721663 0.731782 0.791293 0.815161 0.818037 0.828415 0.835151 0.850811 0.912126 0.916958 0.958392 0.968366 0.998421 1.043215 1.044205 1.077356 1.126477 1.172087 1.255530 1.298133 1.432956 1.537015 1.540102 1.559692 1.624719 1.631841 1.681582 1.692246 22.299759 22.510301 22.548869 22.601558 31.069437 31.090680 31.372766 31.456086 41.364097 41.371796 41.378164 41.430756 41.433833 41.483994 41.485615 29.116150 29.116559 29.116557 29.116045 29.116047 29.115963 29.115965 22.050189 22.050226 22.046016 22.046988 15.956431 15.957976 15.952667 15.950747 2.562801 2.562636 2.333371 2.835186 2.835256 2.641993 2.682229 2.226755 2.239344 1.910165 2.029593 2.577879 2.702879 1.724334 2.041375 2.338694 2.377108 1.808389 1.818982 2.314403 2.630019 1.924960 1.429793 1.811629 1.405317 1.492037 2.216445 2.235681 2.404914 2.150947 2.267248 2.315735 2.492040 2.408163 2.079546 2.380582 2.121590 2.333418 2.618076 2.541675 2.181118 2.979733 2.977188 2.474053 3.195889 3.586347 2.539805 3.141067 2.964555 2.675571 2.025486 2.519006 3.256436 2.310149 2.075348 1.504341 1.796763 2.048465 1.876690 2.208300 2.362002 2.412148 1.562169 1.323218 2.331666 2.183303 2.609326 1.937896 1.471039 1.811055 1.804749 2.015021 2.152146 3.060079 2.409849 2.338672 2.693452 2.695228 2.299406 2.304271 1.870566 2.217491 2.723434 2.237619 2.189770 1.975676 2.278357 2.058109 2.284325 2.310061 2.370089 2.425809 2.566511 2.640657 2.429825 2.485144 2.416411 2.304325 2.233091 2.233240 2.355568 2.386448 2.623763 2.590292 2.625290 2.768299 2.732115 2.632371 2.786514 2.720812 2.937352 3.252638 3.049083 2.693070 2.944882 2.934332 2.807164 3.011262 4.097020 3.163267 4.120383 4.840862 4.893645 4.994848 5.178464 5.095922 5.307238 5.312687 57.421881 57.404985 57.389882 57.385164 80.082898 80.081551 80.068500 80.063276 105.849761 105.850905 105.851834 105.842219 105.843703 105.838453 105.838164 8.956576616010D+02 PT1424.800S 2017-07-19T10:22:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O O O N N N N C C C C H H H H -0.141787 -0.143301 -0.104174 -0.135857 -0.137139 -0.110591 -0.110694 -0.001756 -0.008401 0.186490 0.186146 0.092870 0.114123 -0.383746 -0.382131 0.256447 0.281653 0.258657 0.283190 0.00000 -18.86894 -18.86886 -14.28815 -14.28810 -14.11447 -14.11445 -10.01679 -10.01677 -10.01323 -10.01303 -1.19407 -1.19401 -1.11121 -1.04302 -1.04293 -0.99721 -0.99456 -0.88133 -0.85756 -0.73090 -0.72541 -0.63119 -0.62129 -0.60882 -0.58212 -0.55105 -0.54726 -0.53320 -0.53184 -0.50808 -0.50403 -0.49056 -0.47028 -0.45938 -0.45503 -0.44266 -0.40613 -0.40139 -0.38738 -0.33934 -0.33308 -0.33015 -0.33002 -0.32971 -0.31917 -0.31533 -0.30831 -0.30407 -0.30357 -0.30305 -0.30197 -0.16015 -0.16002 -0.14112 -0.11431 -0.09265 -0.06017 -0.03717 -0.00148 0.03041 0.03924 0.07250 0.07710 0.09277 0.09282 0.11495 0.12866 0.14607 0.14803 0.20298 0.20934 0.21355 0.21706 0.23399 0.24834 0.25258 0.25796 0.26566 0.30453 0.34241 0.34776 0.36866 0.37452 0.39984 0.41077 0.41728 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1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13278 0.85881 0.98380 0.93842 1.20882 0.97247 1.10362 0.41108 0.25466 0.33915 1.13278 0.85881 0.98383 0.93844 1.20714 0.97404 1.10362 0.41005 0.25531 0.33951 1.13296 0.85853 1.01328 0.92636 0.97550 1.13951 1.13412 0.23459 0.34777 0.36184 1.13279 0.85875 1.00115 0.91332 1.12458 1.25865 0.90014 0.37378 0.39290 0.17016 1.13279 0.85875 1.00114 0.91333 1.12546 1.25831 0.89960 0.37396 0.39300 0.16995 1.13281 0.85871 1.00417 0.91427 1.11494 1.12348 1.04187 0.35443 0.31465 0.25210 1.13281 0.85871 1.00416 0.91429 1.11509 1.12232 1.04289 0.35423 0.31441 0.25264 1.16042 0.82950 0.94977 0.86248 0.91468 0.90878 0.88443 0.20664 0.07346 0.24672 1.16042 0.82950 0.94971 0.86222 0.91318 0.91125 0.88382 0.20568 0.07462 0.24629 1.15987 0.83056 0.93819 0.47486 0.96405 0.93817 0.94777 0.26002 0.20554 0.06936 1.15987 0.83056 0.93819 0.47487 0.96392 0.93835 0.94774 0.25968 0.20570 0.06956 1.17437 0.81391 0.77890 0.34746 0.86936 0.87908 0.84019 0.06772 -0.08733 0.18399 1.17437 0.81391 0.77889 0.34732 0.86973 0.87864 0.84034 0.06717 -0.08661 0.18378 1.17436 0.81413 0.74785 0.68550 0.96157 0.85090 0.80241 0.18006 0.08618 0.05573 1.17436 0.81413 0.74787 0.68557 0.96032 0.85162 0.80280 0.17907 0.08692 0.05605 0.50427 0.21477 0.50580 0.22015 0.50427 0.21471 0.50581 0.22016 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O O O N N N N C C C C H H H H -0.203603 -0.203523 -0.124453 -0.126217 -0.126287 -0.111435 -0.111535 -0.036877 -0.036685 0.211606 0.211554 0.132352 0.132438 -0.358692 -0.358696 0.280955 0.274052 0.281018 0.274031 0.00000 9.59700125e-04 3.13926762e-02 -4.13170423e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0024 0.0798 -0.0011 0.0798 -88.7131 -103.5467 -86.1182 0.0525 3.3833 0.0395 4.0795 -10.7540 6.6744 0.0525 3.3833 0.0395 0.2125 17.3325 -0.4457 -0.1687 -26.0039 -0.1985 0.0422 -15.5531 -0.2353 4.0870 -1906.6129 -2210.2387 -357.3586 0.7958 -82.0719 -0.3793 0.9761 -87.5911 0.9225 -757.3279 -414.9696 -425.6009 0.4175 -45.4017 0.0358 0 -899.042874 9.809E-9 8.3E-5 3.0330314,-7.9953145,4.9622831,0.0390274,2.5154358,0.0293849 C01 [X(C4H4N4O7)] 0.0009597 0.0313927 -0.0004132 @ 0.000159431 0.000220577 -0.000087331 -0.000095112 0.000150397 -0.000015365 0.000090038 0.000202761 -0.000004755 -0.000055039 -0.000057675 -0.000187896 0.000080475 -0.000067372 0.000198444 -0.000038493 -0.000100746 0.000112147 0.000057218 -0.000106749 -0.000117486 -0.000040366 0.000002113 0.000030625 -0.000092262 -0.000066685 -0.000023058 -0.000019227 0.000001334 0.000072239 -0.000055478 0.000034080 -0.000073993 0.000048510 -0.000123879 0.000002445 -0.000023006 0.000014691 -0.000004393 -0.000036452 -0.000057662 0.000162860 0.000023119 -0.000033136 -0.000021100 -0.000022221 -0.000006708 -0.000020285 0.000011814 -0.000013650 -0.000018674 0.000014617 0.000007672 -0.000007277 -0.000007566 0.000000637 0.000002851 216.06539999999995 AuxInfo=1/0/N:14,15,12,13,8,9,10,11,4,6,5,7,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.2,6.2,9.1,10.1,11.1,12.1/rA:19OOOO1O1O1O1N2N2NNC3C3CCHHHH/rB:;;;;;;s3;s3;s1s4s6;s2s5s7;s8;s9s12;s1s12;s2s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000143467 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C4H4N4O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.06539999999995 0 1 AuxInfo=1/0/N:14,15,12,13,8,9,10,11,4,6,5,7,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.2,6.2,9.1,10.1,11.1,12.1/rA:19OOOO1O1O1O1N2N2NNC3C3CCHHHH/rB:;;;;;;s3;s3;s1s4s6;s2s5s7;s8;s9s12;s1s12;s2s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10982.inp" -scrdir="/scratch/" chk=000143467-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 000143467 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 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 (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| 0.000229 0.000089 0.027938 0.008214 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.047041e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 998.7538464106 158 376 158 56 56 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.06539999999995 AuxInfo=1/0/N:14,15,12,13,8,9,10,11,4,6,5,7,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.2,6.2,9.1,10.1,11.1,12.1/rA:19OOOO1O1O1O1N2N2NNC3C3CCHHHH/rB:;;;;;;s3;s3;s1s4s6;s2s5s7;s8;s9s12;s1s12;s2s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.541578 0.000000 4.408748 4.408101 0.000000 2.387125 4.819810 6.290566 0.000000 4.815958 2.387072 6.290616 6.042412 0.000000 2.319899 5.096807 6.688329 2.298207 5.546546 0.000000 5.094562 2.319770 6.687634 5.548968 2.298181 5.886931 0.000000 3.428731 4.237728 1.447654 5.042119 6.297853 5.706050 6.421325 0.000000 4.237496 3.428214 1.447215 6.298237 5.042858 6.421753 5.705920 2.376524 0.000000 1.538444 4.446108 5.885742 1.266363 5.407293 1.252783 5.404189 4.780219 5.745318 0.000000 4.443374 1.538219 5.885210 5.408890 1.266403 5.403599 1.252825 5.744857 4.780248 5.004633 0.000000 2.360806 3.054997 2.211936 4.131036 5.072914 4.679632 5.209666 1.345838 2.292235 3.766142 4.510625 0.000000 3.054545 2.360913 2.211752 5.073794 4.131043 5.210155 4.679526 2.292344 1.345709 4.511309 3.765966 1.448993 0.000000 1.495966 3.278441 3.657944 2.657726 5.184538 3.611451 4.985953 2.478791 3.745308 2.506185 4.504022 1.497556 2.655170 0.000000 3.277514 1.496324 3.657711 5.186458 2.657830 4.986753 3.611651 3.745443 2.478698 4.505211 2.506261 2.655187 1.497573 3.317915 0.000000 2.132096 2.812057 4.265890 2.578790 4.799751 3.877053 4.169388 3.213156 4.171590 2.727103 3.918217 2.160096 3.000048 1.103989 3.349126 0.000000 2.147310 4.335544 3.991619 2.629911 6.276104 3.940322 5.948548 2.596673 4.429559 2.782789 5.562229 2.155948 3.535559 1.102036 4.380725 1.809570 0.000000 2.810382 2.132249 4.266147 4.800614 2.577356 4.169543 3.876237 4.171598 3.213540 3.918557 2.726044 2.999640 2.160111 3.348228 1.103930 3.502683 4.402198 0.000000 4.334501 2.147485 3.991211 6.278073 2.631718 5.949183 3.941383 4.429651 2.596578 5.563311 2.783970 3.535560 2.155939 4.380729 1.102020 4.403194 5.419254 1.809788 0.000000 C4H4N4O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.06539999999995 AuxInfo=1/0/N:14,15,12,13,8,9,10,11,4,6,5,7,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.2,6.2,9.1,10.1,11.1,12.1/rA:19OOOO1O1O1O1N2N2NNC3C3CCHHHH/rB:;;;;;;s3;s3;s1s4s6;s2s5s7;s8;s9s12;s1s12;s2s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;; 0.5135970 0.5084548 0.2915041 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= 4851 NPrTT= 25978 LenC2= 4306 LenP2D= 14751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.27D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -898.500551730201 -898.185691926977 0.314859803223 -898.522759314246 -0.337067387268 -896.585234495910 1.937524818336 -898.821059095477 -2.235824599567 -898.801443038687 0.019616056790 -898.947465842100 -0.146022803413 -899.037576927440 -0.090111085340 -899.042011999854 -0.004435072414 -899.042706357403 -0.000694357549 -899.042775375632 -0.000069018229 -899.042784657663 -0.000009282031 -899.042786308402 -0.000001650739 -899.042777489221 0.000008819181 -899.042773623719 0.000003865502 -899.042777693603 -0.000004069883 -899.042777791450 -0.000000097847 -899.042777813178 -0.000000021729 -899.042777837229 -0.000000024050 -899.042777837187 0.000000000042 -899.042777837510 -0.000000000323 -899.042777837503 0.000000000007 -899.042777838 22 8.956580023961e+02 -4.107672735082e+03 1.314218108438e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001033. IVT= 95632 IEndB= 95632 NGot= 402653184 MDV= 323661912 LenX= 323661912 LenY= 323636507 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= 12561 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80911318. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.52D-15 1.67D-09 XBig12= 3.25D+02 8.47D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.52D-15 1.67D-09 XBig12= 4.44D+02 4.49D+00. 57 vectors produced by pass 2 Test12= 9.52D-15 1.67D-09 XBig12= 2.68D+00 3.19D-01. 57 vectors produced by pass 3 Test12= 9.52D-15 1.67D-09 XBig12= 3.35D-03 6.29D-03. 57 vectors produced by pass 4 Test12= 9.52D-15 1.67D-09 XBig12= 1.45D-06 1.70D-04. 17 vectors produced by pass 5 Test12= 9.52D-15 1.67D-09 XBig12= 1.11D-10 1.31D-06. 3 vectors produced by pass 6 Test12= 9.52D-15 1.67D-09 XBig12= 2.47D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 305 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.634 1.617 135.209 -10.313 0.418 86.988 173.126 4.917 296.372 -47.175 1.939 260.349 (Enter /mnt/data/applications/G09/g09/l716.exe) PT704.400S 2017-07-19T10:25:26.000+02:00 -18.91195 -18.87404 -18.87402 -18.86965 -18.86958 -18.86893 -18.86887 -14.28815 -14.28811 -14.11446 -14.11444 -10.01678 -10.01677 -10.01321 -10.01301 -1.19407 -1.19401 -1.11121 -1.04302 -1.04293 -0.99720 -0.99456 -0.88132 -0.85755 -0.73090 -0.72541 -0.63119 -0.62128 -0.60881 -0.58212 -0.55105 -0.54726 -0.53320 -0.53184 -0.50808 -0.50403 -0.49056 -0.47028 -0.45938 -0.45502 -0.44266 -0.40613 -0.40139 -0.38737 -0.33933 -0.33308 -0.33015 -0.33002 -0.32970 -0.31917 -0.31533 -0.30831 -0.30405 -0.30357 -0.30304 -0.30197 -0.16015 -0.16002 -0.14111 -0.11430 -0.09265 -0.06016 -0.03716 -0.00147 0.03041 0.03931 0.07250 0.07711 0.09278 0.09285 0.11498 0.12866 0.14606 0.14805 0.20300 0.20935 0.21368 0.21709 0.23426 0.24836 0.25263 0.25797 0.26566 0.30453 0.34240 0.34776 0.36871 0.37451 0.39984 0.41079 0.41726 0.42135 0.42286 0.44013 0.44735 0.45050 0.46337 0.47942 0.48694 0.49641 0.54290 0.55212 0.56015 0.56298 0.56762 0.57301 0.57453 0.60644 0.61165 0.63719 0.65605 0.67272 0.67990 0.70048 0.71627 0.72166 0.73179 0.79130 0.81520 0.81801 0.82843 0.83513 0.85082 0.91213 0.91696 0.95841 0.96838 0.99842 1.04327 1.04421 1.07739 1.12647 1.17213 1.25555 1.29814 1.43296 1.53700 1.54010 1.55970 1.62475 1.63183 1.68159 1.69226 22.29977 22.51031 22.54888 22.60157 31.06943 31.09068 31.37278 31.45610 41.36410 41.37180 41.37817 41.43077 41.43385 41.48400 41.48562 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O O O N N N N C C C C H H H H -0.203786 -0.203705 -0.124463 -0.126208 -0.126281 -0.111429 -0.111524 -0.036909 -0.036717 0.211533 0.211505 0.132336 0.132366 -0.358293 -0.358241 0.280859 0.274036 0.280905 0.274015 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O O O O N N N N C C C C -0.203786 -0.203705 -0.124463 -0.126208 -0.126281 -0.111429 -0.111524 -0.036909 -0.036717 0.211533 0.211505 0.132336 0.132366 0.196601 0.196679 0.00000 -2.15307659e-03 -3.14628633e-02 -4.63076682e-04 9.46336242e+01 1.61693642e+00 1.35209295e+02 -1.03129302e+01 4.18164744e-01 8.69883429e+01 -10.0384 -5.5362 -0.0006 -0.0005 0.0004 2.6203 15.8766 35.1616 38.0876 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 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 15.7378 35.0921 38.0845 46.6375 81.7585 92.9295 132.5974 146.7548 206.2995 206.8721 249.9486 288.8514 338.9706 369.8861 494.5314 523.1680 566.7898 585.0163 592.8236 636.4047 637.2246 677.2659 706.1121 730.5841 747.7838 750.7066 776.6493 857.8197 916.7906 930.0189 938.9995 991.0927 996.6146 1160.3238 1170.0768 1179.6863 1182.8961 1226.6173 1337.0357 1343.5592 1370.8160 1450.0787 1453.6182 1468.2618 1508.5694 1538.0878 1540.6998 3028.3104 3028.6224 3105.3769 3106.6943 13.6454 10.9831 13.6203 7.0553 8.7589 11.7998 10.4509 4.7635 12.4147 6.0535 2.9720 11.2660 7.2500 3.7126 9.3374 8.1155 12.3921 13.7251 11.9274 14.0116 13.9643 12.5713 6.0674 7.6473 8.8125 10.8401 5.8442 9.2988 6.4091 10.2725 8.6027 1.7520 2.1758 10.1527 10.4695 1.2965 1.1816 2.7344 1.6249 1.4241 2.8789 1.0741 1.0803 11.2716 8.4930 13.5615 13.7625 1.0574 1.0574 1.1073 1.1075 0.0020 0.0080 0.0116 0.0090 0.0345 0.0600 0.1083 0.0604 0.3113 0.1526 0.1094 0.5538 0.4908 0.2993 1.3454 1.3087 2.3455 2.7676 2.4697 3.3435 3.3408 3.3974 1.7824 2.4049 2.9034 3.5993 2.0770 4.0315 3.1739 5.2349 4.4691 1.0139 1.2733 8.0536 8.4451 1.0631 0.9741 2.4240 1.7115 1.5146 3.1874 1.3307 1.3449 14.3167 11.3878 18.9026 19.2480 5.7131 5.7145 6.2913 6.2976 0.2263 3.2134 0.1788 5.5337 0.4748 4.1493 0.1303 16.5160 0.9926 2.3718 0.6123 4.5679 7.3755 0.2807 0.0000 2.5281 7.0134 33.5389 1.2803 9.3290 3.5207 4.2630 21.3857 5.3786 144.1155 201.1026 218.9904 1.0731 38.5734 35.7648 18.8102 0.1628 3.6028 188.9491 354.3878 1.9866 0.0739 0.2862 1.1288 0.1879 4.4496 11.6967 22.3902 0.0660 4.8081 42.4200 389.4806 2.6134 4.9751 4.7548 0.3509 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 1 1 1 1 0.13 0.00 0.02 -0.15 0.00 -0.02 0.00 0.10 0.00 0.25 -0.07 0.05 -0.23 -0.03 -0.04 0.42 -0.18 0.09 -0.46 -0.16 -0.09 -0.01 0.10 -0.02 0.01 0.10 0.02 0.29 -0.09 0.06 -0.29 -0.07 -0.06 0.00 0.10 -0.01 0.01 0.10 0.01 0.00 0.09 -0.01 0.01 0.09 0.01 -0.03 0.16 0.07 -0.04 0.08 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