Gaussian 09 GINC-KIMIK2077 CBGUSER 000099390 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.12 0 1 AuxInfo=1/0/N:7,8,9,6,4,5,2,3,1/E:(7,8)/CRV:2.3,3.3,4.3,6.2,7.1,8.1/rA:15SO1O1NN2C3CC3C3HHHHHH/rB:s1;s1;;;s1s4s5;s1;s4;s5s8;s7;s7;s7;s4;s8;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27167.inp" -scrdir="/scratch/" chk=000099390.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 000099390 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 16 16 14 14 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 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 (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 1 1 1 1 4 4 4 5 5 7 7 7 8 8 9 2 3 6 7 6 8 13 6 9 10 11 12 9 14 15 1.4559 1.4564 1.7463 1.7786 1.3672 1.3665 1.0114 1.3146 1.3724 1.0916 1.0915 1.0921 1.375 1.0803 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 6 6 8 6 1 1 4 1 1 1 10 10 11 4 4 9 5 5 8 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 3 6 7 6 7 7 8 13 13 9 4 5 5 10 11 12 11 12 12 9 14 14 8 15 15 119.7625 107.9294 107.9051 108.8907 106.9413 104.3644 107.442 126.3257 126.2323 104.7574 124.1767 124.0251 111.7981 108.9124 109.1398 108.0483 110.893 109.9444 109.8444 104.8391 122.1772 132.9837 111.1634 121.2838 127.5527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 2 2 2 3 3 3 6 6 6 8 8 13 13 6 6 13 13 9 9 6 6 4 4 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 6 6 9 9 9 9 9 9 4 5 4 5 4 5 10 11 12 10 11 12 10 11 12 1 5 1 5 9 14 9 14 1 4 8 15 5 15 5 15 54.4865 -125.3899 -174.0483 6.0754 -60.1224 120.0012 -174.1935 -52.9992 66.4082 55.7342 176.9285 -63.6641 -59.5674 61.6269 -178.9657 -179.909 -0.0193 0.0583 179.948 -0.008 179.9958 -179.9753 0.0284 179.9275 0.0377 -0.0431 179.9939 0.0318 179.9919 -179.9726 -0.0124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 100 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 15 15 15 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= 12452 LenC2= 2387 LenP2D= 8436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00389 0.01522 0.01795 0.02268 0.02482 0.05255 0.05947 0.06577 0.06749 0.07217 0.09161 0.12054 0.12901 0.15127 0.15951 0.16000 0.16070 0.16231 0.17773 0.20078 0.21242 0.22490 0.24863 0.25440 0.28584 0.34463 0.34625 0.34894 0.35986 0.36019 0.44194 0.45658 0.47638 0.50927 0.54957 0.60414 0.64082 0.86648 RFO step: Lambda=-1.12782152D-07. 1 2 3 0.00155187 0.00000270 0.00000000 0.00000264 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 3.11603 3.07442 3.53189 3.61080 2.61236 2.63695 1.93565 2.52259 2.65628 2.07604 2.07515 2.07641 2.65303 2.05245 2.05394 2.11534 1.76855 1.91730 1.95446 1.88430 1.79709 1.85496 2.15806 2.26991 1.81830 2.06209 2.24044 1.97978 1.85080 1.86123 1.83321 1.97151 1.96760 1.96641 1.84455 2.13993 2.29870 1.92717 2.11206 2.24396 -0.21566 2.97403 2.06355 -1.02994 -2.19967 0.99002 -2.91279 -0.80731 1.28334 1.02973 3.13521 -1.05732 -1.03995 1.06554 -3.12700 -3.10481 -0.00432 0.05841 -3.12428 0.00066 -3.13995 3.11873 -0.02188 3.10132 0.00595 -0.00536 3.13672 0.00292 -3.13921 -3.13978 0.00127 -0.00004 0.00001 -0.00003 -0.00002 0.00012 -0.00013 -0.00001 0.00008 -0.00004 0.00000 -0.00001 0.00002 0.00005 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00003 0.00002 0.00001 0.00003 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00021 0.00004 -0.00029 0.00005 0.00003 0.00008 0.00002 0.00002 0.00011 0.00003 0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00007 -0.00002 0.00016 -0.00003 -0.00005 0.00004 -0.00004 -0.00018 0.00023 0.00002 -0.00012 0.00013 0.00001 0.00002 0.00007 -0.00013 -0.00005 0.00003 0.00005 0.00006 -0.00012 0.00006 -0.00005 -0.00003 0.00008 0.00042 -0.00030 0.00030 -0.00042 0.00025 -0.00048 0.00193 0.00192 0.00195 0.00193 0.00193 0.00195 0.00198 0.00197 0.00200 -0.00014 0.00049 -0.00082 -0.00020 -0.00020 0.00024 0.00054 0.00098 0.00015 -0.00054 0.00040 0.00029 -0.00012 0.00000 -0.00062 -0.00050 -0.00012 0.00001 0.00001 0.00002 0.00017 -0.00022 -0.00002 0.00006 -0.00008 -0.00001 -0.00002 0.00003 0.00005 0.00003 -0.00002 0.00009 0.00000 -0.00005 0.00016 -0.00014 -0.00006 0.00008 0.00002 -0.00010 -0.00010 0.00007 -0.00002 -0.00005 0.00006 -0.00004 -0.00006 0.00016 -0.00016 0.00003 -0.00008 0.00013 -0.00005 0.00014 -0.00009 -0.00006 0.00007 0.00026 0.00028 0.00047 0.00015 0.00034 0.00191 0.00210 0.00209 0.00194 0.00214 0.00213 0.00185 0.00205 0.00204 0.00006 -0.00011 -0.00003 -0.00020 -0.00003 -0.00005 0.00007 0.00005 0.00001 0.00020 -0.00021 0.00008 0.00015 -0.00017 0.00017 -0.00015 -0.00032 0.00005 -0.00028 0.00007 0.00020 -0.00014 0.00000 0.00008 0.00003 0.00002 -0.00001 0.00003 0.00002 0.00002 0.00000 0.00002 -0.00003 0.00011 0.00013 -0.00019 -0.00003 0.00003 -0.00015 0.00014 -0.00007 -0.00005 0.00011 -0.00004 0.00009 0.00003 -0.00019 0.00011 -0.00014 0.00009 -0.00002 0.00001 0.00001 0.00009 -0.00012 0.00002 0.00049 -0.00004 0.00058 0.00005 0.00039 -0.00013 0.00384 0.00403 0.00404 0.00388 0.00407 0.00408 0.00383 0.00402 0.00404 -0.00008 0.00038 -0.00085 -0.00039 -0.00023 0.00020 0.00060 0.00103 0.00016 -0.00035 0.00019 0.00036 0.00003 -0.00016 -0.00045 -0.00064 3.11571 3.07447 3.53161 3.61087 2.61255 2.63681 1.93565 2.52266 2.65631 2.07606 2.07514 2.07644 2.65305 2.05247 2.05394 2.11537 1.76852 1.91741 1.95459 1.88411 1.79706 1.85500 2.15791 2.27005 1.81822 2.06204 2.24055 1.97975 1.85088 1.86126 1.83302 1.97162 1.96746 1.96649 1.84453 2.13994 2.29871 1.92726 2.11194 2.24399 -0.21517 2.97400 2.06413 -1.02989 -2.19928 0.98989 -2.90896 -0.80329 1.28738 1.03360 3.13928 -1.05324 -1.03612 1.06955 -3.12296 -3.10489 -0.00394 0.05756 -3.12467 0.00043 -3.13975 3.11933 -0.02086 3.10147 0.00560 -0.00517 3.13709 0.00295 -3.13937 -3.14023 0.00063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000030 0.007017 0.001552 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.150696e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 4 4 4 5 5 7 7 7 8 8 9 2 3 6 7 6 8 13 6 9 10 11 12 9 14 15 1.6489 1.6269 1.869 1.9108 1.3824 1.3954 1.0243 1.3349 1.4056 1.0986 1.0981 1.0988 1.4039 1.0861 1.0869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 2 2 2 3 3 6 6 6 8 6 1 1 4 1 1 1 10 10 11 4 4 9 5 5 8 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 3 6 7 6 7 7 8 13 13 9 4 5 5 10 11 12 11 12 12 9 14 14 8 15 15 121.2001 101.3306 109.853 111.9825 107.9626 102.9655 106.2817 123.6478 130.0565 104.1806 118.1491 128.3678 113.4331 106.0429 106.6407 105.035 112.9592 112.7352 112.6668 105.6849 122.6092 131.7059 110.4185 121.012 128.5695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 7 7 2 2 2 3 3 3 6 6 6 8 8 13 13 6 6 13 13 9 9 6 6 4 4 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 6 6 9 9 9 9 9 4 5 4 5 4 5 10 11 12 10 11 12 10 11 12 1 5 1 5 9 14 9 14 1 4 8 15 5 15 5 -12.3564 170.3995 118.2329 -59.0111 -126.0317 56.7242 -166.8907 -46.2555 73.53 58.9991 179.6343 -60.5802 -59.5845 61.0507 -179.1637 -177.8927 -0.2475 3.3467 -179.0081 0.0379 -179.9059 178.6899 -1.2539 177.6923 0.3406 -0.3073 179.7209 0.1674 -179.8635 -179.896 -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 0 140.12 AuxInfo=1/0/N:7,8,9,6,4,5,2,3,1/E:(7,8)/CRV:2.3,3.3,4.3,6.2,7.1,8.1/rA:15SO1O1NN2C3CC3C3HHHHHH/rB:s1;s1;;;s1s4s5;s1;s4;s5s8;s7;s7;s7;s4;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 1.455925 0.000000 1.456434 2.519153 0.000000 2.757032 3.186618 3.897953 0.000000 2.710530 3.666002 2.970358 2.220813 0.000000 1.746343 2.595160 2.611103 1.367162 1.314577 0.000000 1.778596 2.622090 2.606579 3.322939 3.818109 2.784647 0.000000 3.893457 4.417454 4.786230 1.366482 2.266426 2.203714 4.520637 0.000000 3.830739 4.604136 4.314395 2.172614 1.372418 2.128561 4.719485 1.374987 0.000000 2.369328 3.534006 2.815084 3.549575 3.712568 2.956564 1.091644 4.525307 4.569517 0.000000 2.372302 2.817911 3.525847 3.042759 4.165219 2.978386 1.091502 4.294769 4.808407 1.798033 0.000000 2.357896 2.902250 2.862539 4.344593 4.735436 3.735832 1.092099 5.580025 5.738164 1.788210 1.787000 0.000000 3.013840 3.130742 4.355542 1.011359 3.188573 2.128408 3.253768 2.126926 3.156956 3.667331 2.668197 4.201083 0.000000 4.857897 5.247872 5.836303 2.146325 3.328993 3.233050 5.327061 1.080330 2.254600 5.338588 4.930473 6.389531 2.541488 0.000000 4.797599 5.602563 5.085492 3.228112 2.142420 3.155924 5.703990 2.206327 1.080188 5.450674 5.842846 6.710609 4.187912 2.770699 0.000000 3.0791416 1.0711694 0.9669865 -9.98980 -9.96872 -9.94418 -9.94190 -7.92928 -5.94884 -5.94633 -5.94455 -1.08570 -0.99703 -0.96136 -0.85451 -0.77074 -0.72544 -0.64395 -0.59869 -0.58640 -0.52915 -0.48085 -0.45544 -0.44181 -0.43465 -0.42831 -0.41454 -0.40176 -0.38159 -0.29488 -0.27912 -0.26635 -0.25510 -0.25389 -0.24837 -0.23915 -0.06437 -0.01085 0.00539 0.01248 0.03169 0.04446 0.07746 0.09117 0.10939 0.12564 0.13782 0.14044 0.14963 0.17414 0.19367 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107 108 109 110 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 0.74089 1.22760 0.97446 1.00692 1.15099 0.40052 1.79920 1.80092 1.80028 0.20838 0.20723 0.20799 0.74251 0.76435 0.75395 0.45441 0.25783 0.35020 1.13255 0.85908 0.95444 1.02999 1.21318 1.14696 1.04377 0.46150 0.42257 0.32374 1.13258 0.85902 0.95997 1.03284 1.19131 0.97369 1.23092 0.43572 0.27299 0.46701 1.15915 0.83111 0.84325 0.66791 0.99948 1.01563 1.12301 0.06119 0.14913 0.43125 1.15978 0.83030 0.89487 0.72959 0.93390 1.14014 0.85162 -0.08193 0.23282 0.26643 1.17411 0.81419 0.76879 0.41153 0.90257 0.84132 0.92901 -0.07881 0.18649 0.22252 1.17412 0.81424 0.73025 0.75820 0.96697 0.92977 0.88367 0.24937 0.15869 0.12515 1.17434 0.81418 0.76466 0.42029 0.83202 0.94730 0.84012 0.04542 0.11755 0.23638 1.17432 0.81420 0.76589 0.45938 0.88839 0.91489 0.82754 0.10624 0.12332 0.23283 0.50199 0.22372 0.50626 0.25904 0.50128 0.19141 0.49094 0.17726 0.51110 0.21522 0.51522 0.21397 3.7907 5.9378 3.5136 7.8722 -56.5651 -61.3855 -63.3051 -1.4253 -7.6999 3.3505 3.8534 -0.9669 -2.8865 -1.4253 -7.6999 3.3505 65.2362 21.8397 4.0646 29.7064 9.4866 14.9459 11.5577 -5.9400 -0.6706 -7.8229 -1029.4444 -313.6012 -211.0974 -12.8977 -22.8132 6.2743 -4.8589 -5.5793 -3.3240 -238.4074 -242.3843 -94.0639 10.7239 -0.0178 6.9726 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.12 AuxInfo=1/0/N:7,8,9,6,4,5,2,3,1/E:(7,8)/CRV:2.3,3.3,4.3,6.2,7.1,8.1/rA:15SO1O1NN2C3CC3C3HHHHHH/rB:s1;s1;;;s1s4s5;s1;s4;s5s8;s7;s7;s7;s4;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 1.648931 0.000000 1.626915 2.853985 0.000000 2.800357 2.888670 3.911442 0.000000 2.893497 4.021947 3.560739 2.271716 0.000000 1.868998 2.724538 2.901106 1.382400 1.334895 0.000000 1.910753 2.917183 2.866219 4.040394 3.492519 2.957469 0.000000 3.996545 4.277644 4.955010 1.395412 2.307332 2.222575 5.014577 0.000000 4.007156 4.784021 4.761956 2.231013 1.405643 2.162668 4.725203 1.403923 0.000000 2.453183 3.795622 3.033780 4.335907 3.170346 3.069411 1.098593 5.079728 4.487999 0.000000 2.461421 3.002199 3.767614 3.920970 3.665574 3.092388 1.098124 4.837856 4.685010 1.831379 0.000000 2.438766 3.192582 3.030583 4.923938 4.510574 3.891968 1.098790 6.003752 5.773354 1.829559 1.828442 0.000000 2.942049 2.441648 4.116405 1.024301 3.235748 2.128236 4.307033 2.199097 3.238133 4.822079 4.126299 5.047094 0.000000 4.950878 4.988848 5.924358 2.181812 3.373039 3.261094 6.005353 1.086109 2.275867 6.127771 5.737768 6.977828 2.643212 0.000000 4.992627 5.858019 5.625606 3.294856 2.175196 3.195346 5.542520 2.248347 1.086900 5.147426 5.501270 6.606105 4.283318 2.804432 0.000000 2.6597843 0.9833049 0.8855834 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 12452 LenC2= 2370 LenP2D= 8270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.68D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -812.727553676417 -812.467455036935 0.260098639482 -813.058460493458 -0.591005456523 -813.124219507248 -0.065759013791 -813.168696276142 -0.044476768893 -813.187528409746 -0.018832133605 -813.188473582758 -0.000945173012 -813.188561278853 -0.000087696095 -813.188566674372 -0.000005395518 -813.188567369004 -0.000000694633 -813.188579100523 -0.000011731518 -813.188579089110 0.000000011412 -813.188579171364 -0.000000082254 -813.188579224292 -0.000000052928 -813.188579232299 -0.000000008007 -813.188579232492 -0.000000000193 -813.188579232507 -0.000000000015 -813.188579232502 0.000000000005 -813.188579233 18 8.121189689149e+02 -3.053469760958e+03 8.595460038933e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19636228. IVT= 56200 IEndB= 56200 NGot= 402653184 MDV= 383958420 LenX= 383958420 LenY= 383945879 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49137124e+00 2.33609748e+00 1.38236954e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 7 6 6 6 6 1 1 1 1 1 1 0.051239276 0.034407448 0.079299162 -0.048162524 0.098337936 -0.146874702 -0.053476408 -0.162758400 0.021404126 -0.013226351 0.024347056 -0.001320586 -0.001053044 -0.026434218 0.003115426 0.023289814 0.004026857 0.004919710 -0.006327730 0.024698544 0.036167084 0.018223219 0.015554026 0.000144354 0.026572486 -0.021667510 0.001092438 0.001360621 -0.001663646 0.004911887 0.000509497 0.006588899 0.002025415 -0.004950847 -0.001035245 -0.001722139 -0.001724522 0.007690623 -0.003166188 0.004036422 0.001327820 -0.000001179 0.003690090 -0.003420191 0.000005193 0.162758400 0.042020998 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -813.267224716182 -813.267239847578 -0.000015131396 -813.267224179847 0.000015667731 -813.267240359258 -0.000016179411 -813.267241324280 -0.000000965022 -813.267241330677 -0.000000006397 -813.267241331704 -0.000000001027 -813.267241331742 -0.000000000039 -813.267241331750 -0.000000000008 -813.267241331755 -0.000000000005 -813.267241332 10 8.104584731155e+02 -2.993740279956e+03 8.311160323448e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19633619. IVT= 56200 IEndB= 56200 NGot= 402653184 MDV= 383958420 LenX= 383958420 LenY= 383945879 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 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 -88.308344 -18.769660 -18.767523 -14.093020 -14.029550 -10.003266 -9.971049 -9.958601 -9.951391 -7.900293 -5.919753 -5.918569 -5.917457 -0.986774 -0.965067 -0.881654 -0.840511 -0.742125 -0.708778 -0.631663 -0.586986 -0.572899 -0.524327 -0.456722 -0.445892 -0.438387 -0.425391 -0.415327 -0.411354 -0.401773 -0.386601 -0.288022 -0.263828 -0.253596 -0.252302 -0.244798 -0.239712 -0.236125 -0.085383 -0.069011 -0.036614 -0.025883 -0.010498 0.021920 0.049278 0.085401 0.097650 0.118648 0.127330 0.134561 0.146391 0.171440 0.179098 0.215967 0.227410 0.232937 0.258676 0.276028 0.298158 0.312283 0.332559 0.334676 0.352069 0.374406 0.399604 0.429189 0.449926 0.470367 0.516192 0.527429 0.554795 0.572717 0.593261 0.597689 0.619755 0.667459 0.703608 0.732427 0.747149 0.750631 0.776430 0.802054 0.819152 0.828495 0.882436 0.894624 0.919802 1.005487 1.032096 1.066404 1.076637 1.105682 1.229035 1.294242 1.350246 1.433784 1.465304 5.047190 5.059694 5.092530 7.347579 22.389805 22.406227 22.503435 22.583612 31.387793 31.490449 41.398157 41.423609 191.593485 121.098154 29.119434 29.119997 22.045102 22.047501 15.953498 15.956644 15.954074 15.955986 18.406076 17.469265 17.474041 17.475619 2.138337 2.276646 2.822013 2.146739 2.068182 1.683110 2.139543 1.657020 1.675656 1.873123 1.660239 1.704435 1.533182 1.414802 1.409556 1.357122 1.532424 2.226139 1.646420 1.957001 2.018538 1.864879 2.175921 2.204942 1.967878 3.147363 2.125777 2.783803 1.922277 2.518312 2.657315 1.382517 1.289049 1.399598 1.401876 1.213957 1.060897 1.511333 1.436930 1.389001 1.174174 1.340038 1.399019 1.271008 1.839149 1.777163 1.383344 1.483978 1.628393 1.507884 2.507507 3.112466 2.258391 3.282810 2.432872 2.164706 2.814635 2.924206 2.535786 2.177938 2.153555 2.516727 2.587967 2.602684 2.529718 2.712942 2.546001 2.565710 2.728897 2.619185 2.806804 2.719213 3.026959 2.817685 2.640271 2.856413 2.669948 2.712247 2.615074 3.177825 3.646183 4.851407 3.833839 4.843546 13.856364 13.862434 13.842907 29.759848 57.399933 57.404036 57.394885 57.391824 80.074165 80.069815 105.858848 105.856228 495.369398 8.104584731155D+02 PT839.100S 2017-06-28T09:45:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O N N C C C C H H H H H H 1.151365 -0.587793 -0.556063 -0.281118 0.042450 -0.171739 -0.790437 -0.192260 -0.307006 0.274293 0.234697 0.307315 0.331803 0.273686 0.270807 0.00000 -10.00327 -9.97105 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 0.74102 1.22740 0.97737 1.00569 1.13352 0.61037 1.79665 1.79718 1.79790 0.20950 0.20777 0.20920 0.69308 0.71521 0.70951 0.47633 0.27863 0.46687 1.13286 0.85896 0.97449 1.02246 1.24055 0.89609 1.12301 0.52765 0.34292 0.46180 1.13290 0.85889 0.98106 1.02499 1.15513 0.89726 1.19815 0.46308 0.32916 0.47928 1.15921 0.83113 0.84244 0.69620 0.98207 1.05993 1.06687 0.07675 0.29335 0.31464 1.15984 0.83030 0.89267 0.75737 0.92356 0.99880 0.97679 -0.04604 0.25483 0.26656 1.17431 0.81428 0.76578 0.43859 0.83742 0.86829 0.87229 -0.07513 0.19413 0.18605 1.17432 0.81425 0.73700 0.78770 0.95108 0.97139 0.76141 0.21680 0.20333 0.10306 1.17440 0.81427 0.76419 0.43069 0.83153 0.88216 0.87408 0.06551 0.16506 0.17559 1.17440 0.81424 0.76677 0.47858 0.85981 0.87022 0.86246 0.08672 0.17951 0.19788 0.49887 0.20978 0.50098 0.23078 0.50070 0.21127 0.47330 0.15969 0.50844 0.21686 0.51123 0.22249 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O N N C C C C H H H H H H 0.946799 -0.580810 -0.519914 -0.322582 -0.014677 -0.076011 -0.720343 -0.177474 -0.290589 0.291347 0.268241 0.288025 0.367009 0.274694 0.266283 0.00000 1.38798690e+00 1.10317530e+00 9.38223714e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5279 2.8040 2.3847 5.0986 -54.6135 -65.9988 -59.3494 1.3064 -12.4545 0.1965 5.3737 -6.0115 0.6378 1.3064 -12.4545 0.1965 65.3813 -37.8786 -3.5309 29.0137 -5.2338 17.9578 11.5966 -8.7276 0.4601 -11.6678 -1093.5655 -315.7160 -305.9845 14.5546 -42.3387 46.6198 34.7049 -12.3722 31.4836 -269.9005 -246.0715 -98.2215 -2.6499 -21.3172 16.2191 0 -813.2672413 5.444E-9 5.88E-5 3.9952386,-4.4694398,0.4742013,0.9712492,-9.259617,0.1460848 C01 [X(C4H6N2O2S1)] 1.3879869 1.1031753 0.9382237 @ 0.000017961 0.000000457 -0.000051905 0.000024803 -0.000029822 0.000043140 -0.000033934 -0.000007878 0.000034984 0.000221108 0.000063773 -0.000018616 0.000103747 -0.000016380 0.000081028 -0.000171646 -0.000029594 0.000002440 0.000074717 0.000027702 0.000014076 -0.000144763 0.000071794 -0.000077442 -0.000040592 -0.000030297 0.000003661 -0.000010573 0.000006097 0.000013781 -0.000021760 0.000011459 -0.000023243 -0.000013288 -0.000030244 -0.000003577 -0.000020693 -0.000030707 -0.000008670 0.000010899 -0.000002101 -0.000001245 0.000004015 -0.000004258 -0.000008411 140.12 AuxInfo=1/0/N:7,8,9,6,4,5,2,3,1/E:(7,8)/CRV:2.3,3.3,4.3,6.2,7.1,8.1/rA:15SO1O1NN2C3CC3C3HHHHHH/rB:s1;s1;;;s1s4s5;s1;s4;s5s8;s7;s7;s7;s4;s8;s9;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000099390 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H6N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.12 0 1 AuxInfo=1/0/N:7,8,9,6,4,5,2,3,1/E:(7,8)/CRV:2.3,3.3,4.3,6.2,7.1,8.1/rA:15SO1O1NN2C3CC3C3HHHHHH/rB:s1;s1;;;s1s4s5;s1;s4;s5s8;s7;s7;s7;s4;s8;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13480.inp" -scrdir="/scratch/" chk=000099390-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 000099390 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 16 16 14 14 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 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 (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| 0.000226 0.000058 0.038422 0.010036 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.504719e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 538.8985299587 110 252 110 38 38 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.12 AuxInfo=1/0/N:7,8,9,6,4,5,2,3,1/E:(7,8)/CRV:2.3,3.3,4.3,6.2,7.1,8.1/rA:15SO1O1NN2C3CC3C3HHHHHH/rB:s1;s1;;;s1s4s5;s1;s4;s5s8;s7;s7;s7;s4;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 1.648931 0.000000 1.626915 2.853985 0.000000 2.800357 2.888671 3.911442 0.000000 2.893497 4.021947 3.560739 2.271716 0.000000 1.868998 2.724538 2.901106 1.382400 1.334895 0.000000 1.910752 2.917183 2.866218 4.040395 3.492519 2.957469 0.000000 3.996546 4.277644 4.955010 1.395411 2.307332 2.222575 5.014577 0.000000 4.007156 4.784021 4.761956 2.231013 1.405643 2.162668 4.725203 1.403923 0.000000 2.453183 3.795621 3.033780 4.335908 3.170346 3.069411 1.098593 5.079728 4.487999 0.000000 2.461421 3.002199 3.767614 3.920970 3.665574 3.092388 1.098124 4.837856 4.685010 1.831378 0.000000 2.438766 3.192582 3.030582 4.923938 4.510574 3.891968 1.098790 6.003752 5.773354 1.829559 1.828442 0.000000 2.942049 2.441648 4.116404 1.024302 3.235748 2.128236 4.307033 2.199097 3.238133 4.822078 4.126299 5.047094 0.000000 4.950878 4.988848 5.924357 2.181811 3.373038 3.261094 6.005352 1.086109 2.275866 6.127770 5.737768 6.977827 2.643212 0.000000 4.992627 5.858020 5.625606 3.294856 2.175196 3.195346 5.542520 2.248348 1.086900 5.147426 5.501270 6.606105 4.283318 2.804432 0.000000 C4H6N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.12 AuxInfo=1/0/N:7,8,9,6,4,5,2,3,1/E:(7,8)/CRV:2.3,3.3,4.3,6.2,7.1,8.1/rA:15SO1O1NN2C3CC3C3HHHHHH/rB:s1;s1;;;s1s4s5;s1;s4;s5s8;s7;s7;s7;s4;s8;s9;/rC:;;;;;;;;;;;;;;; 2.6597845 0.9833048 0.8855833 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= 12452 LenC2= 2370 LenP2D= 8270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.68D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -812.775209438963 -812.099607026551 0.675602412412 -812.840940157068 -0.741333130517 -812.373793888201 0.467146268867 -813.217401953381 -0.843608065180 -813.221073594140 -0.003671640759 -813.264072625096 -0.042999030956 -813.266599328095 -0.002526702999 -813.267164747028 -0.000565418933 -813.267206567723 -0.000041820694 -813.267207709633 -0.000001141910 -813.267237432506 -0.000029722873 -813.267236779107 0.000000653400 -813.267237500253 -0.000000721146 -813.267237521101 -0.000000020848 -813.267237570596 -0.000000049496 -813.267237573369 -0.000000002773 -813.267237573487 -0.000000000117 -813.267237573504 -0.000000000018 -813.267237573499 0.000000000005 -813.267237573 20 8.104584209473e+02 -2.993740146618e+03 8.311159581380e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19633799. IVT= 56380 IEndB= 56380 NGot= 939524096 MDV= 920829152 LenX= 920829152 LenY= 920816611 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= 6105 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19622784. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.70D-15 2.08D-09 XBig12= 1.89D+02 5.47D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.70D-15 2.08D-09 XBig12= 1.28D+02 1.94D+00. 45 vectors produced by pass 2 Test12= 5.70D-15 2.08D-09 XBig12= 7.91D-01 1.58D-01. 45 vectors produced by pass 3 Test12= 5.70D-15 2.08D-09 XBig12= 4.55D-04 2.78D-03. 37 vectors produced by pass 4 Test12= 5.70D-15 2.08D-09 XBig12= 1.35D-07 4.30D-05. 7 vectors produced by pass 5 Test12= 5.70D-15 2.08D-09 XBig12= 7.27D-12 3.37D-07. 3 vectors produced by pass 6 Test12= 5.70D-15 2.08D-09 XBig12= 9.80D-16 6.25D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 227 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.076 -3.436 83.107 0.837 -2.889 60.486 186.327 -6.776 207.205 18.007 -30.613 134.160 (Enter /mnt/data/applications/G09/g09/l716.exe) PT309.900S 2017-06-28T09:47:37.000+02:00 -88.30835 -18.76966 -18.76753 -14.09302 -14.02955 -10.00326 -9.97105 -9.95860 -9.95139 -7.90030 -5.91976 -5.91857 -5.91746 -0.98677 -0.96507 -0.88166 -0.84051 -0.74212 -0.70878 -0.63166 -0.58699 -0.57290 -0.52433 -0.45672 -0.44589 -0.43839 -0.42539 -0.41533 -0.41135 -0.40177 -0.38660 -0.28802 -0.26383 -0.25360 -0.25230 -0.24480 -0.23971 -0.23613 -0.08538 -0.06901 -0.03661 -0.02589 -0.01050 0.02192 0.04928 0.08540 0.09765 0.11865 0.12734 0.13457 0.14640 0.17144 0.17911 0.21597 0.22742 0.23294 0.25870 0.27603 0.29817 0.31228 0.33257 0.33468 0.35210 0.37441 0.39961 0.42918 0.44992 0.47035 0.51620 0.52741 0.55478 0.57271 0.59326 0.59770 0.61975 0.66744 0.70361 0.73244 0.74714 0.75062 0.77643 0.80203 0.81914 0.82848 0.88244 0.89462 0.91980 1.00548 1.03210 1.06640 1.07664 1.10569 1.22905 1.29423 1.35024 1.43376 1.46531 5.04717 5.05968 5.09253 7.34757 22.38981 22.40622 22.50344 22.58361 31.38779 31.49045 41.39815 41.42360 191.59348 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O N N C C C C H H H H H H 0.946747 -0.580794 -0.519890 -0.322601 -0.014703 -0.075971 -0.720321 -0.177503 -0.290594 0.291344 0.268241 0.288020 0.367003 0.274738 0.266284 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S O O N N C C C C 0.946747 -0.580794 -0.519890 0.044402 -0.014703 -0.075971 0.127283 0.097235 -0.024310 0.00000 -1.33988218e+00 7.20413206e-02 -1.49100542e+00 1.09076080e+02 -3.43625863e+00 8.31069316e+01 8.36633813e-01 -2.88872388e+00 6.04857185e+01 -5.3986 -0.0016 0.0004 0.0012 1.4002 7.1422 60.3120 101.7390 126.6269 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 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 60.3004 101.7368 126.6232 154.1178 225.2415 227.5010 260.5729 334.0821 356.0485 420.8391 581.7100 620.4535 653.4870 757.1166 767.0229 778.6613 856.6687 880.3728 888.5204 932.3548 978.6249 1014.4731 1062.2748 1078.4031 1146.0584 1192.0631 1303.1399 1315.5827 1367.9637 1407.1256 1413.7610 1417.7957 1469.2986 3031.6737 3183.8231 3187.4241 3237.6876 3265.5046 3535.2647 5.0866 4.2701 2.5973 1.3473 4.6607 4.7589 8.7259 8.1101 7.3431 8.7767 8.7927 3.4500 8.1233 1.1458 1.2108 12.5436 1.3726 6.3294 3.5958 4.3986 1.3459 1.7206 1.6054 1.5944 2.5174 3.0480 1.1786 2.3121 3.5864 1.3030 2.5447 1.0775 3.0927 1.0243 1.1079 1.1080 1.0927 1.1085 1.0826 0.0109 0.0260 0.0245 0.0189 0.1393 0.1451 0.3491 0.5333 0.5485 0.9158 1.7530 0.7825 2.0439 0.3870 0.4197 4.4809 0.5935 2.8903 1.6726 2.2528 0.7595 1.0433 1.0674 1.0925 1.9481 2.5519 1.1792 2.3578 3.9542 1.5201 2.9967 1.2762 3.9338 5.5466 6.6167 6.6324 6.7486 6.9646 7.9719 10.8135 6.9994 6.9707 3.2662 0.2601 6.7432 1.4318 21.5861 13.3480 66.4543 52.8587 1.8831 3.5854 177.2814 2.7577 69.1005 10.6266 11.7140 40.3570 5.9776 40.6973 78.4761 41.9213 16.0727 2.1028 28.3725 4.3638 3.6822 12.1555 5.0275 20.8310 12.2945 27.1853 0.4833 0.2757 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