Gaussian 09 GINC-KIMIK2034 CBGUSER 000076490 EM64L-G09RevD.01 10-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 136.0684 0 1 AuxInfo=1/0/N:8,9,7,10,6,3,4,5,1,2/E:(1,2)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,6.2,7.2,9.1,10.1/rA:14O1O1N2N2NNC3C3C3C3HHHH/rB:;;;s1s2;;s5;s3s7;s4s7;s3s4s6;s8;s9;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18241.inp" -scrdir="/scratch/" chk=000076490.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 000076490 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 14 14 14 14 12 12 12 12 1 1 1 1 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 4 5 6 6 6 7 7 8 9 5 5 8 10 9 10 7 10 13 14 8 9 11 12 1.2575 1.2575 1.3491 1.3467 1.3491 1.3467 1.4143 1.4122 1.0106 1.0106 1.3799 1.3801 1.0857 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 1 1 2 10 10 13 5 5 8 3 3 7 4 4 7 3 3 4 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 2 7 7 13 14 14 8 9 9 7 11 11 7 12 12 4 6 6 114.9616 114.9531 121.5885 119.2048 119.2067 119.4516 119.4518 121.0966 122.2056 122.1687 115.6257 123.7567 113.7987 122.4446 123.7607 113.7972 122.442 126.9422 116.5492 116.5086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 10 10 9 9 1 1 2 2 13 13 14 14 5 5 9 9 5 5 8 8 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 10 10 9 9 10 10 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 7 11 4 6 7 12 3 6 8 9 8 9 3 4 3 4 3 11 3 11 4 12 4 12 0.0196 -179.9907 -0.0057 -179.9633 -0.0005 -179.9997 -0.0034 179.9542 0.0013 -179.9641 179.9746 0.0091 179.9402 -0.0219 0.0254 -179.9368 -179.9906 0.0206 -0.023 179.9881 179.9804 -0.0205 0.0128 -179.9881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 68 100 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 14 14 14 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= 2346 NPrTT= 12468 LenC2= 2220 LenP2D= 8320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.49D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01503 0.01530 0.01530 0.02025 0.02085 0.02353 0.02356 0.02358 0.02369 0.02392 0.09820 0.14128 0.15877 0.16000 0.16000 0.23018 0.23167 0.24938 0.25000 0.25000 0.25000 0.30364 0.35321 0.35513 0.40870 0.42673 0.45871 0.45900 0.47870 0.48705 0.50604 0.52277 0.55651 0.56764 0.76729 0.80521 RFO step: Lambda=-2.01044458D-07. 1 2 0.00015589 0.00000003 0.00000188 0.00000188 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.44668 2.44668 2.55631 2.61766 2.55630 2.61769 2.76136 2.57642 1.92351 1.92351 2.68044 2.68046 2.06716 2.06716 2.02475 2.02474 2.16945 2.05686 2.05687 2.08108 2.08109 2.12101 2.10923 2.10922 2.06473 2.12303 2.05468 2.10548 2.12304 2.05468 2.10546 2.20609 2.03856 2.03854 0.00000 -3.14159 0.00001 -3.14158 0.00000 3.14159 -0.00001 3.14158 0.00028 -3.14130 3.14138 -0.00021 3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00001 -0.00001 3.14157 -3.14159 0.00001 0.00001 -3.14158 0.00013 0.00013 -0.00002 0.00013 -0.00001 0.00013 -0.00006 -0.00019 0.00002 0.00002 0.00007 0.00007 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 0.00018 -0.00009 0.00022 -0.00009 0.00022 0.00028 -0.00015 0.00002 0.00002 0.00007 0.00007 -0.00001 -0.00001 0.00004 0.00004 0.00009 -0.00005 -0.00006 -0.00001 -0.00001 0.00002 -0.00010 -0.00010 0.00021 -0.00012 0.00026 -0.00014 -0.00012 0.00026 -0.00014 -0.00006 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00022 -0.00023 0.00023 0.00023 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00004 0.00001 0.00011 0.00002 0.00010 -0.00035 -0.00029 0.00002 0.00002 0.00006 0.00005 0.00008 0.00008 -0.00010 -0.00009 -0.00009 0.00005 0.00005 0.00014 0.00013 -0.00027 0.00007 0.00007 -0.00013 0.00014 0.00003 -0.00017 0.00013 0.00003 -0.00016 0.00005 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00021 0.00022 -0.00007 0.00033 -0.00007 0.00032 -0.00007 -0.00044 0.00004 0.00004 0.00012 0.00012 0.00007 0.00007 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00013 0.00012 -0.00025 -0.00004 -0.00003 0.00007 0.00002 0.00029 -0.00031 0.00002 0.00029 -0.00031 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00026 -0.00026 0.00024 0.00024 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 2.44690 2.44689 2.55624 2.61799 2.55623 2.61801 2.76129 2.57598 1.92355 1.92355 2.68056 2.68057 2.06723 2.06723 2.02469 2.02469 2.16945 2.05686 2.05687 2.08121 2.08122 2.12076 2.10919 2.10919 2.06480 2.12305 2.05497 2.10517 2.12305 2.05497 2.10516 2.20608 2.03856 2.03854 0.00000 3.14159 0.00001 -3.14159 0.00000 -3.14159 -0.00001 3.14159 0.00003 -3.14156 -3.14157 0.00003 -3.14159 0.00000 0.00000 3.14159 3.14158 -0.00001 -0.00001 3.14159 -3.14159 0.00001 0.00001 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000047 0.000521 0.000156 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.686761e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 4 5 6 6 6 7 7 8 9 5 5 8 10 9 10 7 10 13 14 8 9 11 12 1.2947 1.2947 1.3527 1.3852 1.3527 1.3852 1.4613 1.3634 1.0179 1.0179 1.4184 1.4184 1.0939 1.0939 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 8 9 1 1 2 10 10 13 5 5 8 3 3 7 4 4 7 3 3 4 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 2 7 7 13 14 14 8 9 9 7 11 11 7 12 12 4 6 6 116.0093 116.0089 124.3005 117.8496 117.8499 119.2373 119.238 121.5248 120.8501 120.8495 118.3003 121.6408 117.7242 120.6349 121.6411 117.7247 120.6343 126.3996 116.801 116.7995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 8 8 10 10 9 9 1 1 2 2 13 13 14 14 5 5 9 9 5 5 8 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 8 8 10 10 9 9 10 10 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 7 11 4 6 7 12 3 6 8 9 8 9 3 4 3 4 3 11 3 11 4 12 4 0.0001 180.0004 0.0008 -179.999 0.0 -180.0002 -0.0008 179.999 0.0161 -179.9835 -180.0124 -0.012 -180.0002 0.0 0.0 180.0001 179.9996 -0.0008 -0.0008 179.9988 -179.9996 0.0005 0.0008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.0684 AuxInfo=1/0/N:8,9,7,10,6,3,4,5,1,2/E:(1,2)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,6.2,7.2,9.1,10.1/rA:14O1O1N2N2NNC3C3C3C3HHHH/rB:;;;s1s2;;s5;s3s7;s4s7;s3s4s6;s8;s9;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 2.195300 0.000000 4.113308 4.712339 0.000000 4.712520 4.112690 2.409800 0.000000 1.257529 1.257498 3.699766 3.699636 0.000000 6.223194 6.222550 2.346908 2.346395 5.511700 0.000000 2.305911 2.305907 2.406888 2.407088 1.414300 4.097400 0.000000 2.764204 3.573131 1.349105 2.729355 2.446347 3.559558 1.379902 0.000000 3.573025 2.763582 2.729181 1.349110 2.446060 3.559164 1.380071 2.335800 0.000000 4.839443 4.839017 1.346695 1.346695 4.099500 1.412200 2.685200 2.273129 2.273026 0.000000 2.527409 3.977685 2.044708 3.812893 2.730554 4.389686 2.165697 1.085670 3.349251 3.232861 0.000000 3.977157 2.526356 3.812677 2.044659 2.729942 4.389137 2.165783 3.349166 1.085622 3.232737 4.297700 0.000000 6.911296 6.625165 3.263638 2.531149 6.072475 1.010626 4.677694 4.369014 3.869565 2.102178 5.279778 4.506181 0.000000 6.626387 6.911096 2.531923 3.263206 6.072924 1.010573 4.677945 3.870283 4.368794 2.102137 4.507139 5.279376 1.760000 0.000000 4.1152817 0.8427761 0.6995201 -14.03934 -10.04085 -9.98703 -9.98698 -9.98557 -1.15177 -0.98015 -0.97409 -0.86533 -0.86217 -0.80344 -0.68603 -0.64984 -0.59656 -0.53874 -0.52989 -0.50136 -0.49721 -0.48289 -0.44280 -0.43293 -0.42286 -0.40247 -0.33333 -0.32286 -0.30426 -0.27478 -0.26524 -0.24432 -0.24315 -0.23376 -0.14024 -0.10810 -0.05190 0.04561 0.06119 0.07557 0.09666 0.12928 0.13740 0.13777 0.15574 0.16988 0.20609 0.21022 0.22059 0.25387 0.27287 0.28254 0.28692 0.29786 0.30328 0.31022 0.34355 0.35841 0.38048 0.38172 0.39989 0.42313 0.45809 0.47602 0.51123 0.52043 0.52991 0.52998 0.55531 0.57682 0.59782 0.61854 0.62001 0.65935 0.67293 0.67344 0.71447 0.73304 0.75248 0.80092 0.80477 0.83632 0.84452 0.90315 0.91561 0.94752 0.98701 1.11616 1.18838 1.20146 1.31855 1.33814 1.38203 1.41862 1.54049 1.76411 22.29118 22.39134 22.54824 22.64391 31.33480 31.41268 31.48340 31.48356 41.45388 41.56723 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 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 -18.80178 -18.80177 -14.22599 -14.04709 -14.03935 -14.03934 -10.04085 -9.98703 -9.98698 -9.98557 -1.15177 -0.98015 -0.97409 -0.86533 -0.86217 -0.80344 -0.68603 -0.64984 -0.59656 -0.53874 -0.52989 -0.50136 -0.49721 -0.48289 -0.44280 -0.43293 -0.42286 -0.40247 -0.33333 -0.32286 -0.30426 -0.27478 -0.26524 -0.24432 -0.24315 -0.23376 -0.14024 -0.10810 -0.05190 0.04561 0.06119 0.07557 0.09666 0.12928 0.13740 0.13777 0.15574 0.16988 0.20609 0.21022 0.22059 0.25387 0.27287 0.28254 0.28692 0.29786 0.30328 0.31022 0.34355 0.35841 0.38048 0.38172 0.39989 0.42313 0.45809 0.47602 0.51123 0.52043 0.52991 0.52998 0.55531 0.57682 0.59782 0.61854 0.62001 0.65935 0.67293 0.67344 0.71447 0.73304 0.75248 0.80092 0.80477 0.83632 0.84452 0.90315 0.91561 0.94752 0.98701 1.11616 1.18838 1.20146 1.31855 1.33814 1.38203 1.41862 1.54049 1.76411 22.29118 22.39134 22.54824 22.64391 31.33480 31.41268 31.48340 31.48356 41.45388 41.56723 -0.26469 0.51667 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06490 -0.08810 0.00427 0.00331 -0.01042 0.03187 -0.03144 -0.01010 -0.02702 0.01576 0.01623 0.00009 -0.05777 -0.01756 0.04841 -0.00002 -0.01195 0.01226 0.00000 0.00000 -0.00101 0.00000 0.00005 -0.00001 0.00449 -0.00152 0.00000 0.00000 -0.00001 -0.00265 -0.00005 0.01513 0.00373 -0.03685 0.00039 0.02010 -0.02014 0.02996 -0.00582 0.02633 0.00000 0.00659 -0.01836 -0.00118 -0.00410 0.00001 -0.00003 0.00693 -0.00252 -0.02044 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0.67395 -0.49067 0.05635 -0.18575 -0.74286 0.21516 0.00028 0.18877 0.11905 -0.57915 -0.10717 -0.00021 -0.00062 -0.11004 -0.18348 -0.02143 -0.17299 -0.00032 -0.53138 -0.06870 -0.30854 -0.00187 -0.07519 -0.00046 -0.07059 -0.00286 -0.24799 0.01594 0.28654 0.09097 0.11907 0.00000 -0.05743 -0.00035 1.33587 0.00052 -0.03944 -0.20277 -1.97460 0.44662 0.20655 0.75507 -1.53910 -0.78251 0.29257 -0.43482 0.22531 -0.03731 0.74317 0.07275 0.01049 -0.38349 0.02170 0.09535 -0.03903 0.03313 -0.00976 0.02128 -0.01057 -0.02154 -0.00488 -0.01325 -0.00770 0.01066 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 N 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13269 0.85888 0.98598 0.92762 1.26110 1.01073 1.04446 0.38348 0.23664 0.36303 1.13269 0.85888 0.98597 0.92762 1.26130 1.01053 1.04449 0.38358 0.23650 0.36303 1.15973 0.83032 0.89301 0.71575 0.98604 1.09246 0.86829 0.01762 0.16038 0.28893 1.15973 0.83032 0.89303 0.71580 0.98606 1.09244 0.86822 0.01772 0.16038 0.28892 1.15951 0.83052 0.89688 0.58328 1.01922 0.96447 0.98931 0.17128 0.02490 0.30417 1.15911 0.83134 0.82524 0.73465 0.94574 1.01052 1.18022 0.18751 0.18461 0.52582 1.17413 0.81415 0.76600 0.22996 0.81676 0.96811 0.89564 -0.05664 -0.19717 0.23298 1.17440 0.81403 0.77465 0.50286 0.89213 0.99521 0.71347 0.12099 0.18100 0.17628 1.17440 0.81403 0.77466 0.50297 0.89215 0.99518 0.71341 0.12091 0.18106 0.17632 1.17442 0.81435 0.79023 0.23478 0.86646 0.89896 0.77779 0.00296 0.24385 0.18523 0.51182 0.18467 0.51184 0.18461 0.49004 0.17061 0.49008 0.17063 5.5235 -0.0002 0.0043 5.5235 -56.0127 -59.7523 -56.4833 -0.0043 0.0144 0.0002 1.4034 -2.3362 0.9328 -0.0043 0.0144 0.0002 114.4907 0.0016 -0.0048 -1.0580 -0.0137 0.0698 -9.8751 0.0006 0.0049 -0.0010 -1217.2409 -348.9311 -52.4667 -0.0237 0.2416 -0.0220 -0.0018 -0.0186 -0.0010 -315.1937 -253.9980 -69.8803 0.0070 0.0133 0.0048 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0684 AuxInfo=1/0/N:8,9,7,10,6,3,4,5,1,2/E:(1,2)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,6.2,7.2,9.1,10.1/rA:14O1O1N2N2NNC3C3C3C3HHHH/rB:;;;s1s2;;s5;s3s7;s4s7;s3s4s6;s8;s9;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 2.289532 0.000000 4.147073 4.781192 0.000000 4.781196 4.147061 2.472842 0.000000 1.294729 1.294725 3.750862 3.750859 0.000000 6.239917 6.239906 2.341088 2.341084 5.529167 0.000000 2.362034 2.362034 2.419708 2.419713 1.461250 4.067917 0.000000 2.794400 3.658519 1.352742 2.802230 2.504576 3.555598 1.418427 0.000000 3.658525 2.794395 2.802224 1.352735 2.504576 3.555587 1.418436 2.435487 0.000000 4.906051 4.906047 1.385207 1.385224 4.165784 1.363383 2.704534 2.322094 2.322097 0.000000 2.495597 4.025603 2.098412 3.896111 2.743107 4.434960 2.188570 1.093895 3.436592 3.315830 0.000000 4.025593 2.495577 3.896105 2.098411 2.743092 4.434955 2.188571 3.436587 1.093895 3.315839 4.357871 0.000000 6.935795 6.636109 3.269523 2.509376 6.091420 1.017876 4.650673 4.377567 3.851827 2.061678 5.330704 4.546975 0.000000 6.636149 6.935807 2.509407 3.269529 6.091446 1.017875 4.650694 3.851865 4.377572 2.061685 4.547008 5.330711 1.776399 0.000000 3.8435975 0.8334536 0.6849316 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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2346 NPrTT= 12468 LenC2= 2220 LenP2D= 8296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.73D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -523.297352881880 -523.383946447217 -0.086593565337 -523.515416283934 -0.131469836716 -523.189460007842 0.325956276092 -523.521210854076 -0.331750846235 -523.552287944369 -0.031077090293 -523.552874003030 -0.000586058661 -523.552913579867 -0.000039576837 -523.552921768624 -0.000008188757 -523.552922009875 -0.000000241250 -523.552922990535 -0.000000980660 -523.552894135199 0.000028855335 -523.552894242210 -0.000000107011 -523.552894191664 0.000000050547 -523.552894257632 -0.000000065968 -523.552894272302 -0.000000014669 -523.552894273427 -0.000000001125 -523.552894273474 -0.000000000047 -523.552894273492 -0.000000000018 -523.552894273490 0.000000000002 -523.552894273 20 5.220563667439e+02 -2.228499201583e+03 6.811523151837e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18315758. IVT= 54866 IEndB= 54866 NGot= 939524096 MDV= 922143790 LenX= 922143790 LenY= 922131685 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.17310543e+00 -6.75578366e-05 1.70020883e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 7 7 7 7 6 6 6 6 1 1 1 1 -0.014567473 0.048346997 0.000010883 -0.014562189 -0.048373687 0.000019372 -0.009201113 0.018616682 -0.000034834 -0.009340158 -0.018627083 -0.000022210 -0.003971698 0.000058452 -0.000036008 -0.037431817 0.000048150 -0.000029337 0.008458160 -0.000153607 -0.000014782 0.011116378 0.042281624 0.000016531 0.011123207 -0.042172993 -0.000003713 0.071037501 -0.000042267 0.000112276 -0.007893215 0.003089395 -0.000000663 -0.007912971 -0.003111427 0.000000810 0.001549769 -0.006158246 -0.000008832 0.001595619 0.006198011 -0.000009492 0.071037501 0.019845247 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -523.566526525548 -523.566579350900 -0.000052825352 -523.566567864342 0.000011486559 -523.566584559729 -0.000016695388 -523.566585008744 -0.000000449015 -523.566585031174 -0.000000022430 -523.566585064356 -0.000000033181 -523.566585067426 -0.000000003071 -523.566585067447 -0.000000000020 -523.566585067455 -0.000000000009 -523.566585067460 -0.000000000005 -523.566585067 11 5.214213040099e+02 -2.213014848701e+03 6.739412501605e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18315271. IVT= 54866 IEndB= 54866 NGot= 939524096 MDV= 922143790 LenX= 922143790 LenY= 922131685 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= 5886 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 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 -18.803934 -18.803925 -14.218223 -14.058260 -14.040454 -14.040452 -10.045569 -9.989063 -9.989052 -9.985980 -1.113055 -0.960638 -0.957535 -0.872376 -0.856627 -0.780203 -0.671716 -0.641291 -0.589139 -0.538992 -0.532708 -0.495009 -0.479313 -0.476624 -0.439812 -0.427990 -0.425240 -0.402338 -0.332286 -0.319576 -0.301225 -0.271225 -0.257655 -0.244228 -0.243052 -0.231734 -0.143113 -0.106498 -0.059988 0.037548 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0.00003 0.03367 -0.03995 0.00002 -0.04625 0.00000 0.00000 0.04188 0.00000 0.02492 0.01498 0.00002 0.01113 0.00001 0.00000 -0.00001 -0.91353 0.00076 -0.40778 -1.64315 -0.16417 -0.61451 0.43421 -0.02517 -0.00413 -0.32649 -0.92605 0.00003 0.11113 0.12641 -0.52024 -0.07432 -0.00001 0.00002 -0.02444 -0.23118 -0.16711 -0.15493 0.39506 0.00017 0.10885 -0.33993 -0.00011 -0.06667 -0.20635 0.00056 0.00012 -0.25897 0.04982 0.30203 0.09394 0.11406 0.00002 -0.04659 0.00020 1.43416 0.00010 -0.07452 -1.94835 -0.25419 -0.14857 0.10325 1.38515 -1.02963 -0.68708 0.30187 -0.47840 0.22712 0.00935 0.77367 0.04376 0.03844 -0.41635 0.03611 0.08709 -0.03823 0.03429 -0.00662 0.01913 -0.01115 -0.01527 -0.00903 0.01411 -0.00874 0.00953 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 N 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13277 0.85882 0.99110 0.93655 1.26844 0.96937 1.04519 0.40044 0.23872 0.37427 1.13277 0.85882 0.99110 0.93655 1.26840 0.96941 1.04519 0.40042 0.23874 0.37427 1.15977 0.83032 0.89185 0.73432 0.98580 1.06901 0.86944 0.03076 0.17698 0.29863 1.15977 0.83032 0.89185 0.73432 0.98578 1.06903 0.86944 0.03073 0.17702 0.29863 1.15965 0.83049 0.89367 0.64297 0.99893 0.94519 0.96955 0.17261 0.02736 0.31228 1.15908 0.83133 0.82734 0.72619 0.96257 1.01520 1.17341 0.17138 0.19260 0.50341 1.17427 0.81420 0.76378 0.30999 0.78569 0.94662 0.88148 -0.06202 -0.18066 0.24729 1.17445 0.81407 0.77555 0.51579 0.88519 0.97857 0.70875 0.10668 0.15967 0.18168 1.17445 0.81407 0.77555 0.51579 0.88520 0.97856 0.70875 0.10667 0.15967 0.18169 1.17447 0.81436 0.79053 0.24172 0.87065 0.88087 0.77046 0.00098 0.23406 0.18618 0.50683 0.19794 0.50683 0.19794 0.48483 0.16737 0.48483 0.16737 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N N N C C C C H H H H -0.215688 -0.215686 -0.046890 -0.046899 0.047294 -0.562517 0.319369 -0.300390 -0.300391 0.035725 0.295232 0.295232 0.347806 0.347805 0.00000 2.38250502e+00 -1.16094406e-04 5.22301901e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0557 -0.0003 0.0013 6.0557 -54.3568 -59.8368 -56.9520 -0.0004 -0.0005 0.0001 2.6917 -2.7882 0.0965 -0.0004 -0.0005 0.0001 121.7652 0.0050 -0.0237 -2.1558 -0.0047 0.0161 -9.3899 0.0019 -0.0066 -0.0004 -1206.9014 -369.7544 -53.3399 0.0086 -0.0661 0.0275 -0.0005 -0.1052 -0.0010 -322.4166 -256.1506 -73.7767 0.0008 -0.0367 0.0088 0 -523.5665851 4.274E-9 8.712E-5 2.0012138,-2.0729835,0.0717698,-0.0003184,-0.0003495,0.0000997 C01 [X(C4H4N4O2)] 2.382505 -0.0001161 0.0005223 @ -0.000058951 0.000112303 0.000022562 -0.000060114 -0.000114917 0.000022291 -0.000075646 0.000116788 -0.000001298 -0.000070799 -0.000110131 -0.000001460 0.000182132 0.000003260 -0.000064062 -0.000252688 0.000000350 0.000000035 -0.000151857 -0.000003661 0.000016325 0.000102373 0.000058526 0.000002125 0.000096963 -0.000055396 0.000002929 0.000303794 -0.000007250 0.000000589 -0.000039539 0.000005032 0.000000112 -0.000038957 -0.000005254 -0.000000086 0.000031785 -0.000002466 -0.000000051 0.000031502 0.000002815 -0.000000012 136.0684 AuxInfo=1/0/N:8,9,7,10,6,3,4,5,1,2/E:(1,2)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,6.2,7.2,9.1,10.1/rA:14O1O1N2N2NNC3C3C3C3HHHH/rB:;;;s1s2;;s5;s3s7;s4s7;s3s4s6;s8;s9;s6;s6;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000076490 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H4N4O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.0684 0 1 AuxInfo=1/0/N:8,9,7,10,6,3,4,5,1,2/E:(1,2)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,6.2,7.2,9.1,10.1/rA:14O1O1N2N2NNC3C3C3C3HHHH/rB:;;;s1s2;;s5;s3s7;s4s7;s3s4s6;s8;s9;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29998.inp" -scrdir="/scratch/" chk=000076490-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 000076490 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 14 14 14 14 12 12 12 12 1 1 1 1 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 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 (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| 0.000304 0.000087 0.000516 0.000191 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.045745e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 494.0856865140 108 256 108 36 36 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0684 AuxInfo=1/0/N:8,9,7,10,6,3,4,5,1,2/E:(1,2)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,6.2,7.2,9.1,10.1/rA:14O1O1N2N2NNC3C3C3C3HHHH/rB:;;;s1s2;;s5;s3s7;s4s7;s3s4s6;s8;s9;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 2.289532 0.000000 4.147073 4.781193 0.000000 4.781197 4.147062 2.472843 0.000000 1.294729 1.294725 3.750862 3.750859 0.000000 6.239917 6.239907 2.341088 2.341084 5.529167 0.000000 2.362034 2.362035 2.419708 2.419713 1.461250 4.067917 0.000000 2.794400 3.658520 1.352742 2.802230 2.504576 3.555598 1.418427 0.000000 3.658524 2.794395 2.802225 1.352736 2.504576 3.555588 1.418436 2.435487 0.000000 4.906051 4.906047 1.385208 1.385223 4.165784 1.363383 2.704534 2.322095 2.322097 0.000000 2.495597 4.025604 2.098412 3.896111 2.743108 4.434961 2.188570 1.093895 3.436592 3.315830 0.000000 4.025592 2.495577 3.896106 2.098411 2.743092 4.434956 2.188571 3.436586 1.093895 3.315839 4.357871 0.000000 6.935794 6.636109 3.269523 2.509375 6.091420 1.017875 4.650672 4.377566 3.851827 2.061678 5.330704 4.546974 0.000000 6.636149 6.935807 2.509407 3.269529 6.091446 1.017875 4.650694 3.851865 4.377573 2.061685 4.547008 5.330712 1.776399 0.000000 C4H4N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0684 AuxInfo=1/0/N:8,9,7,10,6,3,4,5,1,2/E:(1,2)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,6.2,7.2,9.1,10.1/rA:14O1O1N2N2NNC3C3C3C3HHHH/rB:;;;s1s2;;s5;s3s7;s4s7;s3s4s6;s8;s9;s6;s6;/rC:;;;;;;;;;;;;;; 3.8435973 0.8334535 0.6849315 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= 2346 NPrTT= 12468 LenC2= 2220 LenP2D= 8296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.73D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -523.301572338386 -523.389953831702 -0.088381493317 -523.534290725183 -0.144336893481 -523.368988361964 0.165302363219 -523.551299292549 -0.182310930585 -523.566135889639 -0.014836597090 -523.566570271099 -0.000434381460 -523.566583961035 -0.000013689936 -523.566589684572 -0.000005723537 -523.566593150452 -0.000003465880 -523.566584937845 0.000008212607 -523.566585029154 -0.000000091309 -523.566585020797 0.000000008357 -523.566585051052 -0.000000030254 -523.566585064900 -0.000000013848 -523.566585067346 -0.000000002446 -523.566585067355 -0.000000000009 -523.566585067370 -0.000000000014 -523.566585067 18 5.214213023181e+02 -2.213014798438e+03 6.739412245385e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18315447. IVT= 55042 IEndB= 55042 NGot= 939524096 MDV= 922143614 LenX= 922143614 LenY= 922131509 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= 5886 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18304747. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.76D-15 2.22D-09 XBig12= 6.48D+02 2.31D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.76D-15 2.22D-09 XBig12= 4.85D+02 6.70D+00. 42 vectors produced by pass 2 Test12= 5.76D-15 2.22D-09 XBig12= 1.18D+00 2.14D-01. 42 vectors produced by pass 3 Test12= 5.76D-15 2.22D-09 XBig12= 1.45D-03 7.43D-03. 37 vectors produced by pass 4 Test12= 5.76D-15 2.22D-09 XBig12= 1.09D-06 2.11D-04. 13 vectors produced by pass 5 Test12= 5.76D-15 2.22D-09 XBig12= 2.21D-10 2.48D-06. 1 vectors produced by pass 6 Test12= 5.76D-15 2.22D-09 XBig12= 7.04D-14 4.81D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 219 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.251 0.000 81.435 0.017 0.000 31.085 351.148 0.000 235.181 0.047 -0.001 44.941 (Enter /mnt/data/applications/G09/g09/l716.exe) PT283.700S 2017-06-10T05:37:58.000+02:00 -18.80393 -18.80393 -14.21822 -14.05826 -14.04045 -14.04045 -10.04557 -9.98906 -9.98905 -9.98598 -1.11305 -0.96064 -0.95753 -0.87238 -0.85663 -0.78020 -0.67172 -0.64129 -0.58914 -0.53899 -0.53271 -0.49501 -0.47931 -0.47662 -0.43981 -0.42799 -0.42524 -0.40234 -0.33229 -0.31958 -0.30122 -0.27122 -0.25765 -0.24423 -0.24305 -0.23173 -0.14311 -0.10650 -0.05999 0.03755 0.04993 0.05811 0.08160 0.10721 0.12567 0.13087 0.14791 0.15605 0.19188 0.21371 0.22342 0.24254 0.26713 0.27849 0.28948 0.30120 0.30597 0.30901 0.34189 0.34282 0.36654 0.37913 0.38224 0.39796 0.46276 0.46984 0.50259 0.51661 0.51951 0.52894 0.53090 0.56958 0.58967 0.60693 0.62325 0.65420 0.66937 0.67043 0.71480 0.73334 0.76326 0.79483 0.79935 0.83514 0.84344 0.89480 0.91075 0.94633 0.98645 1.11825 1.18713 1.19427 1.30874 1.33976 1.38390 1.42601 1.53046 1.72648 22.28905 22.38635 22.54344 22.61200 31.33324 31.40815 31.48045 31.48113 41.44270 41.54312 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N N N C C C C H H H H -0.215688 -0.215686 -0.046890 -0.046899 0.047294 -0.562518 0.319369 -0.300390 -0.300390 0.035725 0.295232 0.295232 0.347806 0.347805 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N N N C C C C -0.215688 -0.215686 -0.046890 -0.046899 0.047294 0.133093 0.319369 -0.005158 -0.005159 0.035725 0.00000 2.38250240e+00 -5.42926632e-06 5.22788673e-04 1.45250736e+02 -3.27284549e-05 8.14352433e+01 1.70652537e-02 1.49484258e-04 3.10847085e+01 -10.6897 -9.6673 -6.9881 -0.0006 0.0004 0.0009 63.4878 90.9534 201.5911 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 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 63.4860 90.9514 201.5893 262.6283 357.5068 380.3071 407.9396 492.3334 506.5957 574.6808 576.2088 630.7148 631.4421 683.1295 767.8460 801.9850 836.3107 960.2265 964.4240 983.2700 991.1082 1119.5735 1226.3386 1266.4250 1291.4299 1348.4543 1354.1120 1384.1592 1488.1619 1508.6908 1560.8442 1617.8913 3169.0084 3171.6885 3544.1297 3701.0036 9.9549 5.4429 7.0178 10.8324 10.0623 3.1920 3.8776 2.2470 6.9227 1.3938 1.0377 8.4028 10.3486 9.7338 12.9299 10.0643 5.8878 1.3704 1.5301 4.9835 1.8369 3.4246 7.6267 1.7340 3.1771 5.6940 2.0049 4.5622 2.7176 8.2490 4.3295 1.7320 1.0932 1.0944 1.0447 1.1060 0.0236 0.0265 0.1680 0.4402 0.7577 0.2720 0.3802 0.3209 1.0468 0.2712 0.2030 1.9694 2.4311 2.6763 4.4915 3.8139 2.4263 0.7444 0.8385 2.8388 1.0631 2.5291 6.7578 1.6386 3.1220 6.1002 2.1660 5.1499 3.5460 11.0624 6.2145 2.6711 6.4685 6.4867 7.7316 8.9254 0.0000 0.4292 0.8159 15.9586 0.2824 14.4050 0.0000 56.0006 8.7543 257.4708 0.0009 2.8133 9.7938 0.8835 11.7656 30.4001 0.1717 0.0000 19.6317 0.0421 3.8240 0.0827 562.1776 27.3063 2.4372 56.7829 6.6402 30.9785 52.2321 99.1691 231.1779 533.5651 0.2614 0.0471 205.7682 64.8658 8 8 7 7 7 7 6 6 6 6 1 1 1 1 0.00 0.00 0.46 0.00 0.00 -0.46 0.00 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