Gaussian 09 GINC-KIMIK2077 CBGUSER 000287963 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 116.0737 0 1 AuxInfo=1/0/N:7,9,8,4,3,6,5,2,1/CRV:6.3,7.3/rA:21OOCCC3C3CCCHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s3;s5;s6;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13453.inp" -scrdir="/scratch/" chk=000287963.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000287963 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 3 5 4 6 4 7 10 11 12 6 8 9 13 14 15 16 17 18 19 20 21 1.4625 1.3941 1.4491 1.3984 1.5359 1.5169 1.1126 1.1036 1.1021 1.3505 1.4836 1.4827 1.0949 1.0984 1.0999 1.0992 1.0986 1.103 1.0993 1.0987 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 3 4 1 1 1 4 4 7 2 2 2 3 3 11 1 1 6 2 2 5 3 3 3 13 13 14 5 5 5 16 16 17 6 6 6 19 19 20 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 6 4 7 10 7 10 10 3 11 12 11 12 12 6 8 8 5 9 9 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 114.6055 113.896 108.7522 104.1507 106.3396 113.3562 110.9152 112.783 109.3943 108.0856 102.7062 112.1344 113.417 110.5604 122.5851 109.7467 127.641 122.2479 109.748 127.9673 111.8138 111.6731 110.5453 108.3815 108.008 106.1868 111.4031 111.6592 110.565 108.209 107.3323 107.4838 111.4115 111.6721 110.5757 108.2122 107.3121 107.4666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 5 5 5 3 3 6 6 6 4 4 1 1 1 7 7 7 10 10 10 1 1 1 4 4 4 10 10 10 1 1 8 8 1 1 1 6 6 6 2 2 2 5 5 5 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 5 5 4 4 4 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 4 7 10 6 8 3 11 12 5 9 2 11 12 2 11 12 2 11 12 13 14 15 13 14 15 13 14 15 2 9 2 9 16 17 18 16 17 18 19 20 21 19 20 21 44.158 165.3138 -75.3401 -15.6205 166.1437 47.3809 -74.9749 168.1302 -18.4762 163.5665 -60.5046 59.3958 -174.4948 -175.8344 -55.934 70.1755 56.0981 175.9985 -57.892 176.3421 -62.0189 55.9695 -65.6235 56.0155 174.004 61.4708 -176.8902 -58.9018 0.9736 178.5347 178.8764 -3.5624 -114.2668 124.6165 4.9959 67.6105 -53.5062 -173.1268 -114.0588 124.8056 5.191 68.1327 -53.003 -172.6176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15450 LenC2= 3008 LenP2D= 10873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.72D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00198 0.00794 0.00990 0.01417 0.01676 0.01771 0.02452 0.04262 0.04714 0.05233 0.05643 0.05777 0.06052 0.07082 0.07225 0.07528 0.07577 0.08368 0.10907 0.11790 0.14974 0.15740 0.15938 0.15993 0.16001 0.16003 0.16046 0.16099 0.16425 0.16963 0.18745 0.20706 0.24935 0.25002 0.28238 0.29696 0.31345 0.32312 0.33302 0.33352 0.33450 0.33480 0.33724 0.33768 0.33829 0.33842 0.34158 0.34205 0.34254 0.34855 0.35889 0.36414 0.39363 0.44151 0.47188 0.57379 RFO step: Lambda=-1.47607777D-07. 1 2 3 0.00173656 0.00000277 0.00000000 0.00000267 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.80293 2.70546 2.78091 2.70643 2.90613 2.88570 2.09782 2.09605 2.08339 2.58547 2.84204 2.84124 2.08804 2.08709 2.08473 2.09132 2.08057 2.09048 2.09136 2.08046 2.09043 1.99342 1.97991 1.89054 1.86262 1.88273 1.98571 1.89606 1.94271 1.92310 1.91429 1.84403 1.91098 1.95137 1.91907 2.13555 1.92150 2.22613 2.13124 1.92138 2.23056 1.93250 1.93293 1.91811 1.89966 1.89256 1.88700 1.93805 1.95470 1.91542 1.89565 1.87001 1.88736 1.94036 1.95356 1.91410 1.89591 1.86996 1.88730 0.78597 2.93059 -1.26333 -0.23803 2.90070 0.81109 -1.29379 2.92176 -0.24482 2.89735 -1.08716 1.01971 -3.13228 3.12798 -1.04834 1.08286 0.95359 3.06045 -1.09154 3.04387 -1.13032 0.95346 -1.15533 0.95367 3.03744 0.99379 3.10279 -1.09662 -0.06429 3.07662 3.08070 -0.06158 -1.17248 2.98812 0.89174 1.96606 -0.15653 -2.25290 -1.18457 2.97484 0.88017 1.95764 -0.16613 -2.26080 0.00006 0.00008 0.00011 0.00008 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00007 0.00006 0.00005 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00006 0.00005 -0.00003 0.00006 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00006 -0.00004 -0.00003 0.00004 -0.00001 0.00003 -0.00001 0.00005 -0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00005 0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00015 -0.00005 0.00016 0.00011 0.00005 0.00002 -0.00002 -0.00003 0.00001 -0.00017 0.00008 0.00000 -0.00001 -0.00002 0.00002 -0.00003 0.00006 0.00001 -0.00002 0.00003 0.00001 0.00038 0.00019 0.00004 0.00020 -0.00017 -0.00003 -0.00008 0.00003 -0.00006 -0.00004 0.00025 -0.00003 -0.00002 -0.00009 0.00003 0.00017 -0.00021 -0.00016 0.00020 -0.00004 0.00009 -0.00027 0.00042 -0.00006 -0.00006 -0.00013 0.00036 0.00002 -0.00047 0.00028 -0.00022 0.00000 0.00033 0.00005 -0.00043 0.00031 -0.00018 -0.00011 -0.00088 -0.00077 -0.00072 0.00096 0.00041 0.00022 0.00033 0.00032 -0.00022 -0.00076 0.00052 0.00042 0.00026 0.00025 0.00015 -0.00001 0.00030 0.00019 0.00004 0.00337 0.00318 0.00312 0.00355 0.00336 0.00330 0.00345 0.00326 0.00320 -0.00041 0.00023 0.00023 0.00088 -0.00245 -0.00309 -0.00279 -0.00303 -0.00367 -0.00337 -0.00165 -0.00232 -0.00193 -0.00223 -0.00290 -0.00251 0.00002 0.00009 0.00012 0.00008 -0.00007 -0.00010 0.00002 0.00002 -0.00002 0.00002 0.00011 0.00011 0.00005 0.00001 -0.00003 -0.00004 -0.00010 0.00004 -0.00008 -0.00006 0.00007 0.00004 0.00005 -0.00001 0.00003 0.00001 -0.00003 -0.00012 0.00012 0.00010 0.00010 -0.00023 0.00001 -0.00001 0.00003 -0.00004 0.00003 0.00001 0.00000 -0.00007 0.00006 0.00002 0.00005 0.00010 -0.00006 -0.00006 -0.00007 -0.00007 -0.00006 0.00026 -0.00003 -0.00007 -0.00004 -0.00017 -0.00001 0.00032 0.00001 -0.00008 -0.00007 0.00014 0.00011 0.00028 -0.00023 -0.00039 -0.00030 -0.00044 -0.00040 0.00025 0.00014 0.00014 0.00034 0.00038 0.00013 0.00032 0.00036 0.00008 0.00028 0.00032 0.00070 0.00068 0.00069 0.00069 0.00067 0.00068 0.00060 0.00058 0.00059 0.00005 0.00017 0.00023 0.00036 -0.00015 -0.00002 -0.00011 -0.00031 -0.00018 -0.00027 0.00095 0.00107 0.00095 0.00084 0.00095 0.00083 0.00017 0.00004 0.00028 0.00019 -0.00002 -0.00008 0.00000 -0.00002 -0.00002 -0.00015 0.00018 0.00011 0.00004 -0.00001 -0.00001 -0.00007 -0.00004 0.00006 -0.00009 -0.00004 0.00008 0.00041 0.00024 0.00004 0.00024 -0.00016 -0.00006 -0.00020 0.00015 0.00004 0.00006 0.00001 -0.00002 -0.00003 -0.00006 0.00000 0.00020 -0.00020 -0.00016 0.00013 0.00002 0.00011 -0.00022 0.00053 -0.00011 -0.00012 -0.00020 0.00029 -0.00004 -0.00021 0.00026 -0.00028 -0.00003 0.00016 0.00004 -0.00011 0.00033 -0.00026 -0.00018 -0.00074 -0.00066 -0.00044 0.00073 0.00003 -0.00007 -0.00011 -0.00008 0.00003 -0.00062 0.00066 0.00075 0.00064 0.00038 0.00047 0.00036 0.00038 0.00047 0.00036 0.00407 0.00386 0.00381 0.00424 0.00403 0.00398 0.00405 0.00384 0.00379 -0.00037 0.00041 0.00046 0.00123 -0.00260 -0.00311 -0.00290 -0.00334 -0.00385 -0.00364 -0.00069 -0.00125 -0.00098 -0.00139 -0.00195 -0.00168 2.80310 2.70550 2.78118 2.70662 2.90611 2.88562 2.09781 2.09604 2.08337 2.58532 2.84222 2.84135 2.08808 2.08708 2.08471 2.09125 2.08053 2.09054 2.09127 2.08042 2.09051 1.99383 1.98015 1.89058 1.86286 1.88257 1.98565 1.89586 1.94286 1.92314 1.91436 1.84404 1.91096 1.95134 1.91901 2.13554 1.92170 2.22594 2.13109 1.92151 2.23058 1.93261 1.93271 1.91864 1.89955 1.89244 1.88680 1.93834 1.95466 1.91521 1.89590 1.86973 1.88733 1.94052 1.95360 1.91399 1.89623 1.86970 1.88712 0.78523 2.92993 -1.26377 -0.23731 2.90073 0.81101 -1.29390 2.92169 -0.24479 2.89673 -1.08649 1.02046 -3.13164 3.12836 -1.04787 1.08321 0.95397 3.06092 -1.09118 3.04794 -1.12646 0.95727 -1.15109 0.95770 3.04142 0.99784 3.10662 -1.09283 -0.06465 3.07703 3.08116 -0.06035 -1.17508 2.98501 0.88884 1.96272 -0.16038 -2.25654 -1.18527 2.97359 0.87919 1.95625 -0.16808 -2.26248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000028 0.008041 0.001737 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.388396e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 3 5 4 6 4 7 10 11 12 6 8 9 13 14 15 16 17 18 19 20 21 1.4832 1.4317 1.4716 1.4322 1.5379 1.527 1.1101 1.1092 1.1025 1.3682 1.5039 1.5035 1.1049 1.1044 1.1032 1.1067 1.101 1.1062 1.1067 1.1009 1.1062 -DE/DX = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 3 4 1 1 1 4 4 7 2 2 2 3 3 11 1 1 6 2 2 5 3 3 3 13 13 14 5 5 5 16 16 17 6 6 6 19 19 20 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 6 4 7 10 7 10 10 3 11 12 11 12 12 6 8 8 5 9 9 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 114.2145 113.4404 108.3202 106.7204 107.8726 113.7727 108.6361 111.309 110.1855 109.6809 105.6549 109.4913 111.8054 109.9545 122.3577 110.094 127.548 122.1112 110.087 127.8018 110.724 110.7489 109.8996 108.8424 108.4357 108.1169 111.0419 111.9958 109.7454 108.6126 107.1437 108.138 111.1743 111.9309 109.6697 108.6274 107.1408 108.1342 -DE/DX = 0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 5 5 5 3 3 6 6 6 4 4 1 1 1 7 7 7 10 10 10 1 1 1 4 4 4 10 10 10 1 1 8 8 1 1 1 6 6 6 2 2 2 5 5 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 3 3 3 5 5 4 4 4 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 4 7 10 6 8 3 11 12 5 9 2 11 12 2 11 12 2 11 12 13 14 15 13 14 15 13 14 15 2 9 2 9 16 17 18 16 17 18 19 20 21 19 20 45.0329 167.9103 -72.3838 -13.6381 166.1979 46.4718 -74.1287 167.4048 -14.027 166.0061 -62.2895 58.4248 -179.4665 179.2202 -60.0654 62.0432 54.6365 175.3509 -62.5405 174.4009 -64.7624 54.6292 -66.1957 54.641 174.0326 56.94 177.7767 -62.8317 -3.6834 176.2773 176.5109 -3.5285 -67.1782 171.2065 51.0931 112.6471 -8.9683 -129.0816 -67.8711 170.4458 50.4302 112.1644 -9.5187 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:7,9,8,4,3,6,5,2,1/CRV:6.3,7.3/rA:21OOCCC3C3CCCHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s3;s5;s6;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.847593 0.000000 1.462506 2.436607 0.000000 2.437692 1.449058 1.535948 0.000000 1.394114 2.407270 2.404234 2.740775 0.000000 2.407387 1.398400 2.757460 2.386831 1.350545 0.000000 2.350453 3.802758 1.516900 2.550973 3.633658 4.179003 0.000000 2.354158 3.817520 3.687087 4.201666 1.483557 2.544046 4.693260 0.000000 3.817450 2.356937 4.219038 3.664885 2.546830 1.482722 5.656945 3.169602 0.000000 2.071778 2.681890 1.112571 2.194771 2.759001 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13235 0.85932 0.94673 0.90745 0.99555 1.14607 1.29424 0.18817 0.36167 0.45086 1.13233 0.85935 0.94696 0.89265 1.00616 1.13860 1.29603 0.18538 0.35259 0.45325 1.17442 0.81410 0.74838 0.52444 0.84039 0.78988 0.92724 0.02782 0.03119 0.13754 1.17437 0.81415 0.74871 0.60767 0.73527 0.93380 0.93782 0.06698 0.15621 0.16772 1.17429 0.81417 0.75856 0.24413 0.75010 0.93758 0.89287 -0.05485 0.00643 0.23463 1.17429 0.81418 0.75728 0.25141 0.85663 0.82786 0.89476 -0.07839 0.02892 0.23852 1.17419 0.81430 0.72668 0.68847 0.87840 0.92891 0.92717 0.15070 0.21947 0.21800 1.17415 0.81432 0.72496 0.71468 0.93386 0.88974 0.92849 0.21994 0.18279 0.21780 1.17415 0.81432 0.72502 0.71506 0.88676 0.93683 0.92870 0.17085 0.23218 0.21845 0.51329 0.25123 0.51340 0.27059 0.51459 0.26628 0.51261 0.27710 0.51023 0.26202 0.50944 0.24970 0.51122 0.25837 0.51148 0.26250 0.50572 0.24741 0.51129 0.25908 0.51141 0.26289 0.50559 0.24601 -0.6825 0.0418 -0.0942 0.6903 -48.3524 -57.1494 -54.7324 -3.6214 -0.5462 -0.9934 5.0590 -3.7380 -1.3210 -3.6214 -0.5462 -0.9934 -3.3337 -1.2150 -1.9198 -1.5739 4.6379 1.0719 -0.9574 0.9113 -1.0503 0.1997 -1061.8725 -538.1478 -97.5662 5.0279 -9.8879 -7.5670 -9.1587 -5.9221 -12.6876 -259.3021 -189.9323 -108.9749 -2.5087 -3.0302 -2.2965 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:7,9,8,4,3,6,5,2,1/CRV:6.3,7.3/rA:21OOCCC3C3CCCHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s3;s5;s6;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.896753 0.000000 1.483249 2.468279 0.000000 2.449288 1.471592 1.537858 0.000000 1.431668 2.450758 2.447783 2.768408 0.000000 2.453212 1.432183 2.795088 2.427655 1.368172 0.000000 2.415611 3.847440 1.527046 2.567135 3.725210 4.257059 0.000000 2.406448 3.880609 3.751338 4.247799 1.503942 2.577151 4.815458 0.000000 3.883312 2.406412 4.273774 3.733306 2.579566 1.503520 5.752944 3.207108 0.000000 2.107857 2.663522 1.110116 2.165284 2.792811 2.992408 2.190043 4.032028 4.327910 0.000000 2.677844 2.120213 2.175682 1.109183 3.006997 2.810386 2.820650 4.343698 4.048411 3.084181 0.000000 3.426134 2.063163 2.200011 1.102483 3.815032 3.323587 2.868481 5.309516 4.468878 2.541857 1.811191 0.000000 3.392055 4.209303 2.178744 2.883739 4.592685 4.900485 1.104943 5.791546 6.347490 2.522043 3.268123 2.748782 0.000000 2.707913 4.160681 2.178680 2.794235 3.972546 4.536963 1.104441 4.982027 6.016058 3.108288 2.594988 3.174142 1.796928 0.000000 2.610269 4.631762 2.166956 3.510489 4.016100 4.797442 1.103189 4.844001 6.283734 2.546245 3.792133 3.888853 1.791339 1.787333 0.000000 2.743086 4.491108 4.030134 4.816191 2.163739 3.253782 5.018712 1.106677 3.866100 4.077959 5.081565 5.812660 5.968841 5.354091 4.834183 0.000000 3.370758 4.175336 4.601767 4.834182 2.171257 2.755764 5.780168 1.100989 2.831668 4.835663 4.898318 5.876898 6.716363 5.916132 5.894796 1.792953 0.000000 2.597712 4.496998 4.058825 4.596206 2.147032 3.322182 4.844645 1.106236 4.052634 4.558427 4.457129 5.689670 5.903577 4.799535 4.813757 1.780515 1.787246 0.000000 4.494725 2.750482 4.843965 4.019263 3.254722 2.165043 6.241740 3.861808 1.106700 5.070299 4.097196 4.702564 6.816397 6.343002 6.884204 4.688361 3.388584 4.513617 0.000000 4.177910 3.369428 4.858994 4.581350 2.759464 2.170040 6.313237 2.833941 1.100931 4.878044 4.855735 5.408512 7.013767 6.580471 6.692975 3.393967 2.163581 3.730273 1.793092 0.000000 4.498576 2.591413 4.618998 4.039799 3.324996 2.145676 6.135892 4.055944 1.106208 4.441019 4.567047 4.559418 6.581714 6.539341 6.684294 4.523094 3.730398 4.996593 1.780477 1.787134 0.000000 2.5380971 1.3238940 0.9102017 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15450 LenC2= 3007 LenP2D= 10813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.06D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -423.618990731755 -423.687370843137 -0.068380111382 -423.801577998542 -0.114207155405 -423.802352153106 -0.000774154564 -423.806220246576 -0.003868093470 -423.806386786546 -0.000166539970 -423.806410986906 -0.000024200360 -423.806412227775 -0.000001240869 -423.806444291043 -0.000032063268 -423.806444370121 -0.000000079078 -423.806444369241 0.000000000880 -423.806444403648 -0.000000034407 -423.806444410237 -0.000000006589 -423.806444410290 -0.000000000053 -423.806444410305 -0.000000000015 -423.806444410 15 4.222053318399e+02 -1.951857144397e+03 6.247671026890e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22524061. IVT= 58948 IEndB= 58948 NGot= 402653184 MDV= 381106947 LenX= 381106947 LenY= 381093510 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.68523770e-01 1.64547037e-02 -3.70737843e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.014788437 -0.008263005 -0.001526428 -0.000894128 0.017878184 0.002655554 -0.008123796 -0.001218913 -0.002578036 -0.002540773 0.007676951 0.006119941 0.005027217 -0.006859780 -0.005216079 0.006880501 0.003763092 0.005399662 -0.007747201 -0.002167950 0.002454707 0.010882643 -0.008514118 -0.001992908 0.014057322 -0.000993785 0.001283359 -0.002470993 0.005437216 -0.002232582 -0.005326415 -0.003628277 -0.002865384 -0.007046924 -0.002781433 -0.002099076 -0.004404440 0.004737804 0.002309407 0.002546453 0.001969235 -0.004217868 0.000420667 -0.001879781 0.002957971 0.004180136 -0.002229222 0.003144054 0.005006368 -0.000935232 -0.002264791 -0.001739676 0.002380714 0.000119501 0.004585228 -0.000995228 -0.003412645 0.004483869 -0.002686707 0.001943675 -0.002987621 -0.000689765 0.000017968 0.017878184 0.005398555 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -423.815633616860 -423.815682679297 -0.000049062437 -423.815622487350 0.000060191947 -423.815622218257 0.000000269094 -423.815622694807 -0.000000476551 -423.815622697353 -0.000000002545 -423.815622705906 -0.000000008554 -423.815622706861 -0.000000000955 -423.815622706880 -0.000000000019 -423.815622706899 -0.000000000019 -423.815622707 10 4.217473177520e+02 -1.938612896415e+03 6.184181904197e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22522845. IVT= 58948 IEndB= 58948 NGot= 402653184 MDV= 381106947 LenX= 381106947 LenY= 381093510 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= 6555 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 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 -18.776598 -18.774739 -9.957733 -9.948410 -9.939889 -9.939432 -9.893996 -9.889032 -9.888995 -0.966599 -0.930966 -0.737293 -0.683599 -0.659414 -0.617680 -0.586861 -0.550411 -0.479282 -0.469110 -0.427655 -0.397153 -0.389166 -0.376120 -0.360174 -0.357532 -0.354070 -0.345247 -0.342014 -0.329630 -0.321593 -0.305113 -0.278889 -0.264285 -0.235953 -0.156458 0.017078 0.039664 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13240 0.85930 0.94733 0.92343 0.97983 1.12952 1.30056 0.20208 0.35681 0.45985 1.13239 0.85933 0.94831 0.91023 0.99116 1.12127 1.30152 0.19198 0.35490 0.45840 1.17445 0.81411 0.74752 0.52328 0.83944 0.77572 0.93005 0.02697 0.03716 0.14559 1.17440 0.81417 0.74721 0.60815 0.73187 0.93040 0.93225 0.06599 0.15939 0.15539 1.17439 0.81416 0.75895 0.29285 0.73374 0.92788 0.87617 -0.04990 0.00524 0.24190 1.17438 0.81417 0.75826 0.29700 0.84381 0.81622 0.87805 -0.07005 0.02247 0.24264 1.17421 0.81432 0.72559 0.69685 0.86742 0.92616 0.92887 0.14159 0.21373 0.21954 1.17419 0.81432 0.72461 0.71876 0.91699 0.88541 0.93192 0.20164 0.18276 0.22940 1.17419 0.81432 0.72468 0.71908 0.87180 0.93101 0.93200 0.16504 0.21953 0.22961 0.51425 0.25525 0.51094 0.27641 0.51419 0.27004 0.50818 0.28383 0.50818 0.26982 0.50760 0.25140 0.50762 0.25703 0.51077 0.26958 0.50633 0.25604 0.50770 0.25670 0.51072 0.26957 0.50622 0.25569 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C H H H H H H H H H H H H -0.291120 -0.269468 -0.014283 -0.319210 0.224610 0.223051 -0.708294 -0.779992 -0.781248 0.230502 0.212653 0.215779 0.207987 0.221999 0.241000 0.235353 0.219654 0.237630 0.235603 0.219706 0.238089 0.00000 -2.76715369e-01 8.61224102e-03 2.58441798e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7033 0.0219 0.0066 0.7037 -47.3187 -57.8874 -54.8763 -4.1334 -0.3248 -0.6022 6.0421 -4.5267 -1.5155 -4.1334 -0.3248 -0.6022 -2.4024 -2.6723 0.8043 -0.9655 5.1132 2.1141 -3.1028 1.6422 0.4999 0.7385 -1083.8480 -559.5242 -98.7283 3.1062 -6.3609 -11.3161 3.5240 1.0797 2.2620 -265.4681 -202.2336 -104.6657 1.0075 -1.1863 4.0661 0 -423.8156227 6.192E-9 3.884E-5 4.4921786,-3.3654554,-1.1267233,-3.0730474,-0.2414716,-0.4476905 C01 [X(C7H12O2)] -0.2767154 0.0086122 0.0025844 @ 0.000013826 0.000040624 0.000003273 0.000046091 0.000009242 0.000000395 -0.000116182 -0.000014627 -0.000056925 -0.000103997 0.000021844 0.000013099 0.000035011 0.000060512 -0.000055314 0.000024533 -0.000100902 0.000060131 0.000054668 0.000043991 0.000045351 0.000082538 -0.000006064 0.000071548 0.000056086 -0.000050172 -0.000079488 0.000023395 0.000003975 -0.000002232 -0.000011638 0.000002712 0.000012965 -0.000003722 0.000000758 -0.000005453 -0.000022294 0.000008865 -0.000014297 -0.000004076 -0.000009252 0.000008146 -0.000036784 0.000012850 -0.000009730 -0.000011596 -0.000006585 -0.000035072 -0.000011479 -0.000005884 -0.000021599 -0.000020534 -0.000025857 0.000002383 -0.000015752 0.000007070 0.000039603 0.000000921 0.000000060 0.000015563 0.000020986 0.000006840 0.000007651 116.0737 AuxInfo=1/0/N:7,9,8,4,3,6,5,2,1/CRV:6.3,7.3/rA:21OOCCC3C3CCCHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s3;s5;s6;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000287963 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:7,9,8,4,3,6,5,2,1/CRV:6.3,7.3/rA:21OOCCC3C3CCCHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s3;s5;s6;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32532.inp" -scrdir="/scratch/" chk=000287963-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 000287963 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000040 0.017790 0.005051 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.219437e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 474.6317209887 114 264 114 35 35 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:7,9,8,4,3,6,5,2,1/CRV:6.3,7.3/rA:21OOCCC3C3CCCHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s3;s5;s6;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.896754 0.000000 1.483249 2.468280 0.000000 2.449289 1.471592 1.537858 0.000000 1.431668 2.450759 2.447784 2.768409 0.000000 2.453212 1.432183 2.795089 2.427655 1.368173 0.000000 2.415612 3.847440 1.527046 2.567136 3.725210 4.257060 0.000000 2.406448 3.880610 3.751338 4.247800 1.503942 2.577152 4.815459 0.000000 3.883312 2.406412 4.273775 3.733306 2.579566 1.503520 5.752945 3.207109 0.000000 2.107857 2.663522 1.110116 2.165284 2.792811 2.992408 2.190042 4.032029 4.327910 0.000000 2.677844 2.120212 2.175682 1.109182 3.006998 2.810386 2.820650 4.343698 4.048411 3.084180 0.000000 3.426134 2.063162 2.200011 1.102482 3.815032 3.323587 2.868482 5.309516 4.468878 2.541856 1.811190 0.000000 3.392056 4.209303 2.178744 2.883739 4.592685 4.900485 1.104943 5.791547 6.347490 2.522042 3.268123 2.748782 0.000000 2.707914 4.160681 2.178680 2.794235 3.972547 4.536963 1.104441 4.982027 6.016058 3.108288 2.594988 3.174142 1.796928 0.000000 2.610269 4.631762 2.166955 3.510489 4.016099 4.797442 1.103189 4.844001 6.283733 2.546245 3.792133 3.888852 1.791339 1.787334 0.000000 2.743086 4.491108 4.030134 4.816191 2.163738 3.253782 5.018712 1.106676 3.866100 4.077960 5.081565 5.812660 5.968841 5.354091 4.834183 0.000000 3.370757 4.175336 4.601767 4.834182 2.171257 2.755764 5.780168 1.100988 2.831668 4.835663 4.898318 5.876898 6.716364 5.916132 5.894796 1.792953 0.000000 2.597712 4.496999 4.058825 4.596207 2.147032 3.322182 4.844645 1.106237 4.052635 4.558428 4.457129 5.689670 5.903578 4.799535 4.813757 1.780515 1.787246 0.000000 4.494725 2.750482 4.843966 4.019264 3.254723 2.165043 6.241741 3.861809 1.106700 5.070299 4.097196 4.702564 6.816398 6.343002 6.884204 4.688361 3.388584 4.513618 0.000000 4.177909 3.369429 4.858994 4.581350 2.759464 2.170040 6.313238 2.833941 1.100931 4.878044 4.855734 5.408511 7.013767 6.580471 6.692974 3.393967 2.163581 3.730274 1.793092 0.000000 4.498575 2.591413 4.618998 4.039799 3.324996 2.145676 6.135893 4.055944 1.106207 4.441020 4.567047 4.559418 6.581714 6.539341 6.684293 4.523094 3.730398 4.996593 1.780476 1.787133 0.000000 C7H12O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:7,9,8,4,3,6,5,2,1/CRV:6.3,7.3/rA:21OOCCC3C3CCCHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s3;s5;s6;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 2.5380961 1.3238937 0.9102015 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= 3081 NPrTT= 15450 LenC2= 3007 LenP2D= 10813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.06D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -423.638829495336 -423.702335790968 -0.063506295631 -423.809134408295 -0.106798617328 -423.810918356217 -0.001783947922 -423.815474209005 -0.004555852787 -423.815658737606 -0.000184528601 -423.815688194675 -0.000029457069 -423.815689621823 -0.000001427148 -423.815620465212 0.000069156610 -423.815620517572 -0.000000052360 -423.815620566449 -0.000000048876 -423.815620584841 -0.000000018392 -423.815620592345 -0.000000007504 -423.815620592412 -0.000000000067 -423.815620592425 -0.000000000013 -423.815620592428 -0.000000000003 -423.815620592 16 4.217473237561e+02 -1.938612813143e+03 6.184181478055e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22523037. IVT= 59140 IEndB= 59140 NGot= 402653184 MDV= 381106755 LenX= 381106755 LenY= 381093318 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22521836. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.19D-15 1.52D-09 XBig12= 1.33D+02 7.82D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.19D-15 1.52D-09 XBig12= 2.27D+01 1.05D+00. 63 vectors produced by pass 2 Test12= 4.19D-15 1.52D-09 XBig12= 5.15D-02 3.91D-02. 63 vectors produced by pass 3 Test12= 4.19D-15 1.52D-09 XBig12= 8.51D-06 3.01D-04. 30 vectors produced by pass 4 Test12= 4.19D-15 1.52D-09 XBig12= 3.84D-10 2.55D-06. 3 vectors produced by pass 5 Test12= 4.19D-15 1.52D-09 XBig12= 1.45D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 285 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.528 -1.086 87.883 -0.146 0.120 58.958 138.231 -12.952 167.104 -0.894 3.577 94.742 (Enter /mnt/data/applications/G09/g09/l716.exe) PT486.300S 2018-04-15T00:35:41.000+02:00 -18.77660 -18.77474 -9.95773 -9.94841 -9.93989 -9.93943 -9.89400 -9.88903 -9.88900 -0.96660 -0.93097 -0.73729 -0.68360 -0.65941 -0.61768 -0.58686 -0.55041 -0.47928 -0.46911 -0.42765 -0.39715 -0.38917 -0.37612 -0.36017 -0.35753 -0.35407 -0.34525 -0.34201 -0.32963 -0.32159 -0.30511 -0.27889 -0.26428 -0.23595 -0.15646 0.01708 0.03966 0.07680 0.09004 0.10706 0.11362 0.11884 0.12330 0.13041 0.15111 0.15290 0.16601 0.16688 0.17931 0.18385 0.18812 0.20150 0.21284 0.21899 0.21999 0.23510 0.24930 0.27007 0.27217 0.27737 0.29341 0.30463 0.31760 0.33307 0.34595 0.36694 0.37207 0.37488 0.38426 0.41024 0.43829 0.45664 0.46508 0.47254 0.49648 0.56928 0.59335 0.63068 0.65633 0.81398 0.83046 0.85706 0.86418 0.89199 0.90444 0.92004 0.94079 0.97996 1.00369 1.01442 1.05366 1.05585 1.06664 1.08060 1.10913 1.13576 1.16445 1.18962 1.20996 1.24481 1.27151 1.30675 1.35616 1.70770 1.79172 22.35855 22.47627 22.58494 22.61277 22.62922 22.64253 22.70961 41.53285 41.57245 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C H H H H H H H H H H H H -0.291119 -0.269463 -0.014292 -0.319216 0.224626 0.223038 -0.708292 -0.779989 -0.781251 0.230504 0.212656 0.215778 0.207988 0.222000 0.241000 0.235350 0.219653 0.237627 0.235604 0.219707 0.238090 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.291119 -0.269463 0.216213 0.109217 0.224626 0.223038 -0.037304 -0.087358 -0.087850 0.00000 -2.76743042e-01 -7.26439303e-03 -3.21732444e-03 9.75281479e+01 -1.08606728e+00 8.78830848e+01 -1.45847052e-01 1.19906718e-01 5.89583995e+01 -15.5411 -4.1181 -0.0011 -0.0008 -0.0006 6.0814 92.9326 111.1889 125.9916 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 92.9195 111.1720 125.9741 141.1932 194.2869 228.2946 248.0548 303.6900 338.1025 382.0424 415.7812 463.9645 495.4012 545.5885 623.4826 683.5079 811.8615 855.2605 918.5927 936.9479 973.2959 1026.2028 1044.4455 1047.6303 1093.6495 1116.3125 1124.1914 1159.0521 1182.2702 1216.4018 1257.8345 1304.7788 1330.4795 1366.1067 1392.8134 1396.7611 1406.2388 1450.9819 1452.4900 1455.8203 1462.4829 1472.9701 1476.7377 1478.7648 1705.1520 2971.3643 2976.3078 2978.8406 2987.6752 2993.3796 3049.7716 3050.4558 3085.9532 3093.9370 3100.1249 3106.1543 3115.2477 3.4660 1.0220 1.0425 2.4229 1.0744 3.0259 2.6107 2.4740 3.6650 2.7053 4.0850 2.8197 4.9301 4.8766 3.8891 4.3950 2.8111 2.2429 1.9895 1.5794 2.1926 2.8510 1.4040 1.4447 2.3222 2.0845 2.1886 2.2365 4.2599 1.3936 2.5736 1.3621 1.2659 1.4863 1.2438 1.3724 1.2371 1.0888 1.0510 1.0445 1.0532 1.0466 1.0696 1.0476 7.5102 1.0763 1.0382 1.0392 1.0715 1.0367 1.0979 1.0977 1.0999 1.1000 1.0997 1.0976 1.0951 0.0176 0.0074 0.0097 0.0285 0.0239 0.0929 0.0946 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