Gaussian 09 GINC-KIMIK2097 CBGUSER 000012297 EM64L-G09RevD.01 17-Apr-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 88.06360000000001 0 1 AuxInfo=1/0/N:7,6,5,3,2,4,1/rA:21OCCCCCCHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4;s5;s2;s2;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9421.inp" -scrdir="/scratch/" chk=000012297.chk nprocshared=8 mem=21GB #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 000012297 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 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 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 4 21 3 4 8 9 5 10 11 6 12 7 13 14 15 16 17 18 19 20 1.428 0.9724 1.5289 1.5323 1.0979 1.0979 1.5293 1.0956 1.0967 1.5229 1.096 1.5205 1.0962 1.0962 1.0932 1.0957 1.0954 1.0947 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 4 4 8 2 2 2 5 5 10 1 1 1 2 2 6 3 3 3 7 7 13 4 4 4 15 15 16 5 5 5 18 18 19 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 21 4 8 9 8 9 9 5 10 11 10 11 11 2 6 12 6 12 12 7 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 107.5904 113.5107 109.9214 109.4974 109.3384 108.8596 105.3897 111.228 110.264 109.4982 108.7384 109.7139 107.3129 108.3634 108.393 107.2618 113.746 109.9341 108.9319 111.5006 109.8714 109.8653 109.0481 109.2192 107.2339 111.9873 110.2677 110.8658 108.1172 108.8185 106.5964 110.9991 111.0024 110.2577 108.3151 108.077 108.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D45 D46 D47 D48 21 21 21 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 2 2 2 10 10 10 11 11 11 1 1 1 2 2 2 12 12 12 3 3 3 13 13 13 14 14 14 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 6 12 5 10 11 5 10 11 5 10 11 1 6 12 1 6 12 1 6 12 7 13 14 7 13 14 7 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 59.5763 -176.5399 -59.0649 178.5735 -60.7108 57.1451 -58.622 62.0938 179.9496 56.7038 177.4196 -64.7245 -177.3677 62.0187 -60.4331 59.5071 -61.1064 176.4417 -55.1437 -175.7573 61.7909 -178.7253 -57.7041 60.0419 59.6655 -179.3133 -61.5674 -57.423 63.5982 -178.6558 173.1747 52.7379 -65.0765 -66.2284 173.3349 55.5205 56.7737 -63.663 178.5226 -60.2612 60.2638 -179.9935 178.2384 -61.2365 58.5061 61.347 -178.1279 -58.3853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 126 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= 2485 NPrTT= 12124 LenC2= 2410 LenP2D= 8707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.46D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00327 0.00379 0.00426 0.00493 0.00560 0.03410 0.03515 0.03558 0.04285 0.04826 0.04856 0.04954 0.05113 0.05547 0.05606 0.05636 0.05889 0.07821 0.08394 0.08441 0.08592 0.12244 0.12259 0.12383 0.15114 0.16000 0.16011 0.16021 0.16098 0.16154 0.16995 0.17523 0.19389 0.21626 0.21942 0.23242 0.29451 0.29721 0.30001 0.30408 0.31077 0.33674 0.33935 0.34031 0.34079 0.34105 0.34146 0.34194 0.34233 0.34266 0.34281 0.34316 0.34690 0.35452 0.40902 0.54026 RFO step: Lambda=-6.83079930D-08. 1 2 0.00093657 0.00000091 0.00000087 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 D45 D46 D47 D48 2.80237 1.87350 2.92198 2.91961 2.09464 2.10266 2.92168 2.09442 2.09925 2.89542 2.10630 2.91750 2.09612 2.09582 2.08611 2.08518 2.08785 2.09075 2.09097 2.08908 1.89611 1.99154 1.92248 1.89399 1.89427 1.89570 1.86130 1.97113 1.91586 1.91199 1.90199 1.90288 1.85641 1.92922 1.83224 1.90619 1.99063 1.89498 1.90886 1.96945 1.90547 1.90549 1.91243 1.91292 1.85451 1.93928 1.91836 1.92215 1.89369 1.90111 1.88825 1.93708 1.93737 1.94605 1.87817 1.88113 1.88126 0.93272 3.08685 -1.15108 3.02857 -1.12837 0.90397 -1.11916 1.00709 3.03943 0.91245 3.03869 -1.21214 -3.07393 1.14976 -0.98338 1.05843 -1.00107 -3.13420 -0.95876 -3.01826 1.13179 3.12734 -1.02483 0.99569 0.99331 3.12432 -1.13834 -1.02612 1.10489 3.12541 3.04736 0.95105 -1.12771 -1.12156 3.06532 0.98656 1.00394 -1.09237 3.11206 -1.04565 1.04227 3.14008 3.11045 -1.08482 1.01299 1.08182 -3.11344 -1.01563 -0.00014 0.00004 -0.00005 0.00003 0.00002 0.00002 0.00000 0.00002 0.00001 0.00004 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00061 -0.00004 -0.00002 0.00007 0.00009 0.00010 0.00002 -0.00001 0.00000 -0.00009 0.00009 0.00006 -0.00001 0.00001 0.00005 0.00007 0.00001 0.00001 0.00002 0.00006 0.00006 0.00027 0.00002 -0.00006 -0.00015 -0.00013 0.00004 -0.00019 0.00003 0.00001 0.00001 0.00004 0.00013 -0.00001 0.00027 0.00014 -0.00009 -0.00010 -0.00018 -0.00007 0.00005 0.00002 -0.00005 -0.00004 0.00012 -0.00003 0.00002 0.00007 -0.00003 0.00008 -0.00011 -0.00001 -0.00004 -0.00004 0.00005 0.00002 0.00002 -0.00201 -0.00196 -0.00196 0.00024 0.00014 0.00032 0.00025 0.00015 0.00032 0.00028 0.00018 0.00035 -0.00018 -0.00046 -0.00008 -0.00028 -0.00056 -0.00018 -0.00018 -0.00045 -0.00008 0.00036 0.00028 0.00045 0.00045 0.00037 0.00054 0.00027 0.00019 0.00036 -0.00110 -0.00106 -0.00099 -0.00099 -0.00095 -0.00087 -0.00132 -0.00128 -0.00121 -0.00014 -0.00010 -0.00012 -0.00011 -0.00008 -0.00010 -0.00019 -0.00016 -0.00018 -0.00003 0.00008 -0.00012 0.00008 -0.00002 -0.00001 0.00001 0.00003 0.00001 0.00024 0.00004 -0.00001 0.00003 0.00000 -0.00003 -0.00005 0.00002 0.00000 0.00000 -0.00005 0.00015 -0.00015 -0.00003 0.00002 0.00006 0.00008 0.00003 0.00005 0.00002 0.00001 0.00005 -0.00002 -0.00012 0.00002 -0.00003 0.00001 -0.00006 -0.00005 0.00011 0.00003 -0.00004 -0.00003 0.00007 0.00004 -0.00007 -0.00007 -0.00014 0.00019 -0.00004 -0.00006 0.00012 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00100 -0.00108 -0.00096 0.00052 0.00063 0.00050 0.00047 0.00058 0.00045 0.00050 0.00061 0.00048 -0.00018 -0.00012 -0.00018 -0.00008 -0.00002 -0.00008 -0.00019 -0.00013 -0.00019 0.00009 0.00017 0.00004 -0.00001 0.00007 -0.00005 0.00012 0.00020 0.00007 -0.00091 -0.00073 -0.00091 -0.00094 -0.00075 -0.00094 -0.00096 -0.00078 -0.00096 0.00009 0.00006 0.00007 0.00007 0.00004 0.00006 0.00009 0.00006 0.00008 -0.00064 0.00004 -0.00014 0.00015 0.00006 0.00009 0.00003 0.00003 0.00001 0.00014 0.00013 0.00004 0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 0.00002 0.00001 0.00021 0.00012 -0.00001 -0.00004 -0.00009 -0.00005 0.00007 -0.00013 0.00004 0.00002 0.00006 0.00002 0.00001 0.00001 0.00024 0.00015 -0.00016 -0.00015 -0.00008 -0.00004 0.00000 -0.00002 0.00002 0.00000 0.00004 -0.00011 -0.00012 0.00026 -0.00006 0.00001 0.00002 -0.00002 -0.00004 -0.00004 0.00003 0.00004 0.00004 -0.00300 -0.00304 -0.00292 0.00076 0.00078 0.00082 0.00072 0.00073 0.00077 0.00078 0.00079 0.00084 -0.00036 -0.00057 -0.00026 -0.00036 -0.00057 -0.00025 -0.00037 -0.00058 -0.00026 0.00045 0.00044 0.00049 0.00044 0.00044 0.00049 0.00039 0.00039 0.00044 -0.00202 -0.00179 -0.00190 -0.00193 -0.00170 -0.00181 -0.00229 -0.00206 -0.00217 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00010 -0.00010 -0.00010 2.80173 1.87354 2.92184 2.91976 2.09471 2.10275 2.92170 2.09444 2.09926 2.89556 2.10643 2.91754 2.09613 2.09584 2.08613 2.08519 2.08789 2.09076 2.09099 2.08909 1.89632 1.99166 1.92247 1.89396 1.89418 1.89565 1.86138 1.97100 1.91590 1.91200 1.90205 1.90290 1.85641 1.92923 1.83248 1.90634 1.99047 1.89483 1.90879 1.96941 1.90548 1.90548 1.91245 1.91291 1.85455 1.93917 1.91823 1.92241 1.89363 1.90112 1.88827 1.93706 1.93732 1.94601 1.87820 1.88117 1.88131 0.92971 3.08382 -1.15401 3.02933 -1.12760 0.90479 -1.11844 1.00782 3.04021 0.91323 3.03949 -1.21131 -3.07429 1.14918 -0.98363 1.05807 -1.00164 -3.13446 -0.95913 -3.01884 1.13153 3.12779 -1.02439 0.99618 0.99375 3.12476 -1.13786 -1.02573 1.10528 3.12585 3.04535 0.94926 -1.12960 -1.12348 3.06362 0.98475 1.00165 -1.09443 3.10989 -1.04569 1.04223 3.14004 3.11041 -1.08486 1.01295 1.08172 -3.11354 -1.01573 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000018 0.004578 0.000937 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.501588e-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 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 4 21 3 4 8 9 5 10 11 6 12 7 13 14 15 16 17 18 19 20 1.4829 0.9914 1.5462 1.545 1.1084 1.1127 1.5461 1.1083 1.1109 1.5322 1.1146 1.5439 1.1092 1.1091 1.1039 1.1034 1.1048 1.1064 1.1065 1.1055 -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 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 4 3 3 3 4 4 8 2 2 2 5 5 10 1 1 1 2 2 6 3 3 3 7 7 13 4 4 4 15 15 16 5 5 5 18 18 19 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 21 4 8 9 8 9 9 5 10 11 10 11 11 2 6 12 6 12 12 7 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 108.6392 114.107 110.1497 108.5178 108.5339 108.6159 106.6449 112.9377 109.7708 109.5488 108.976 109.0269 106.3643 110.5362 104.9795 109.2164 114.0548 108.5744 109.3699 112.8414 109.1755 109.1768 109.5741 109.6021 106.2556 111.1124 109.9137 110.1313 108.5007 108.9254 108.1889 110.9865 111.0029 111.5007 107.6111 107.781 107.7885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D44 D45 D46 D47 21 21 21 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 2 2 2 10 10 10 11 11 11 1 1 1 2 2 2 12 12 12 3 3 3 13 13 13 14 14 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 6 12 5 10 11 5 10 11 5 10 11 1 6 12 1 6 12 1 6 12 7 13 14 7 13 14 7 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 53.4407 176.8636 -65.9522 173.5243 -64.651 51.7939 -64.1229 57.7019 174.1468 52.2796 174.1043 -69.4508 -176.1234 65.8762 -56.3435 60.6435 -57.357 -179.5767 -54.933 -172.9335 64.8468 179.1834 -58.7187 57.0489 56.9123 179.0102 -65.2223 -58.7925 63.3054 179.0729 174.601 54.4913 -64.6129 -64.2604 175.6299 56.5257 57.5216 -62.588 178.3078 -59.9112 59.7178 179.9136 178.2154 -62.1556 58.0402 61.9839 -178.3871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 88.06360000000001 AuxInfo=1/0/N:7,6,5,3,2,4,1/rA:21OCCCCCCHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4;s5;s2;s2;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.401234 0.000000 3.783899 1.528942 0.000000 1.428033 1.532291 2.560223 0.000000 4.923149 2.523829 1.529312 3.907497 0.000000 2.393896 2.558573 3.109230 1.522857 4.519023 0.000000 6.252502 3.877450 2.520959 5.080388 1.520503 5.474718 0.000000 2.643413 1.097866 2.164915 2.160409 2.756976 2.813573 4.177403 0.000000 2.601688 1.097933 2.159555 2.154301 2.735264 3.487591 4.147033 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6.765711 1.786951 1.787130 0.000000 0.991415 2.615453 4.058833 2.030229 5.042267 3.266763 6.457683 2.945667 2.381169 4.647168 4.261901 2.424648 4.898017 5.217948 4.156608 3.515029 3.559972 6.869372 6.627164 7.218454 0.000000 6.2860540 0.9689345 0.8835912 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= 97 97 97 97 97 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 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= 12124 LenC2= 2406 LenP2D= 8659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.81D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -311.577608309974 -311.649997126856 -0.072388816881 -311.822428121702 -0.172430994846 -311.825656648285 -0.003228526584 -311.827664896921 -0.002008248636 -311.827678359436 -0.000013462515 -311.827680278635 -0.000001919200 -311.827772537859 -0.000092259224 -311.827772599448 -0.000000061590 -311.827772600232 -0.000000000783 -311.827772604875 -0.000000004644 -311.827772604961 -0.000000000086 -311.827772604962 -0.000000000001 -311.827772605 13 3.106082249185e+02 -1.367337225986e+03 4.242598852740e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12760532. IVT= 48776 IEndB= 48776 NGot= 2818572288 MDV= 2806754987 LenX= 2806754987 LenY= 2806744942 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.43748375e-01 1.68415560e-01 3.94447438e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030830183 0.002097257 -0.015538082 -0.001520544 -0.008561573 0.002313891 0.000338443 0.008614683 -0.004942890 -0.015154113 -0.008604872 -0.000188667 -0.000413359 -0.003866727 0.003763657 0.005935443 0.000705750 -0.002287464 -0.006234167 0.001183507 -0.001408982 0.002521332 -0.001446236 -0.006883914 -0.001605333 0.007932515 0.005100397 0.000862989 -0.006999221 -0.002199671 -0.001234772 -0.001961702 0.008250319 -0.006483354 -0.004516208 0.012617407 0.000915799 0.007939723 0.001825674 0.001794374 0.001952158 -0.007518625 -0.004815236 -0.003203368 0.002440643 0.005057297 -0.001182771 0.003290186 -0.001752514 0.001140872 -0.006738356 -0.000609289 -0.007057535 -0.002058820 -0.001155291 -0.001439091 0.007165413 -0.007945633 0.001344438 -0.001377982 0.000667743 0.015928400 0.004375867 0.030830183 0.006896453 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -311.833699472736 -311.833710041702 -0.000010568966 -311.833709941406 0.000000100295 -311.833710151288 -0.000000209882 -311.833710154852 -0.000000003564 -311.833710155491 -0.000000000638 -311.833710155496 -0.000000000006 -311.833710155493 0.000000000003 -311.833710155 8 3.101408377225e+02 -1.356542404483e+03 4.191633429042e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12759357. IVT= 48776 IEndB= 48776 NGot= 2818572288 MDV= 2806754987 LenX= 2806754987 LenY= 2806744942 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= 4851 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 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 -18.747786 -9.944363 -9.891943 -9.891709 -9.891412 -9.881669 -9.876735 -0.913667 -0.725576 -0.685104 -0.637408 -0.576860 -0.523407 -0.510279 -0.449403 -0.419360 -0.395817 -0.379489 -0.363226 -0.342432 -0.330356 -0.327615 -0.305133 -0.303164 -0.295715 -0.285088 -0.277816 -0.260452 -0.208266 0.050965 0.087219 0.088160 0.107394 0.114216 0.120881 0.133428 0.142124 0.152985 0.166640 0.174056 0.179417 0.184796 0.188595 0.197384 0.208776 0.214846 0.225477 0.238047 0.253268 0.269182 0.279206 0.290552 0.294953 0.320251 0.334133 0.337862 0.348786 0.362637 0.403577 0.413710 0.428804 0.444729 0.473284 0.491304 0.506582 0.524597 0.577205 0.712843 0.749274 0.804023 0.846316 0.866306 0.904908 0.935896 0.977115 0.986023 1.009123 1.033935 1.046930 1.078557 1.082982 1.091861 1.124187 1.135622 1.141678 1.189658 1.209343 1.282759 1.313971 1.436833 1.686846 22.462387 22.553074 22.615617 22.645534 22.658641 22.675092 41.511591 29.118777 15.961444 15.958868 15.958596 15.957127 15.957727 15.956218 2.517554 1.378264 1.463753 1.403552 1.430806 1.412024 1.301069 1.347861 0.948403 1.023839 1.100647 1.064835 1.149378 1.215362 1.207149 1.338392 1.289320 1.213871 1.227745 1.049500 1.924815 2.193523 1.420872 1.269619 0.955799 1.121870 1.224100 1.343009 1.005730 1.047737 1.009560 0.886640 1.267568 1.129795 1.172425 1.403420 1.286291 1.216713 1.295273 1.417090 1.242484 1.436081 1.360981 1.226835 1.162701 1.457163 1.266356 1.627048 1.685366 1.739822 1.448685 1.747258 1.675214 2.295633 2.378165 2.408065 2.558890 1.509729 2.123622 1.943397 2.228182 2.321898 2.681637 2.965244 3.042946 3.179919 3.092569 2.853176 3.032621 2.701510 2.824020 2.778342 2.617958 2.566510 2.562540 2.555979 2.695891 2.575567 2.544142 2.665383 2.676893 2.827911 2.857909 4.733946 57.417174 57.412936 57.403211 57.377790 57.386479 57.375455 105.850221 3.101408377225D+02 PT338.500S 2017-04-17T01:41:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C H H H H H H H H H H H H H H -0.432000 -0.413571 -0.377136 -0.038183 -0.361887 -0.723316 -0.700208 0.219097 0.184580 0.213387 0.191346 0.185120 0.198353 0.204740 0.216943 0.235907 0.223528 0.211828 0.211556 0.218576 0.331338 0.00000 -9.88167 -9.87674 -0.91367 -0.72558 -0.68510 -0.63741 -0.57686 -0.52341 -0.51028 -0.44940 -0.41936 -0.39582 -0.37949 -0.36323 -0.34243 -0.33036 -0.32762 -0.30513 -0.30316 -0.29572 -0.28509 -0.27782 -0.26045 -0.20827 0.05097 0.08722 0.08816 0.10739 0.11422 0.12088 0.13343 0.14212 0.15298 0.16664 0.17406 0.17942 0.18480 0.18860 0.19738 0.20878 0.21485 0.22548 0.23805 0.25327 0.26918 0.27921 0.29055 0.29495 0.32025 0.33413 0.33786 0.34879 0.36264 0.40358 0.41371 0.42880 0.44473 0.47328 0.49130 0.50658 0.52460 0.57720 0.71284 0.74927 0.80402 0.84632 0.86631 0.90491 0.93590 0.97712 0.98602 1.00912 1.03393 1.04693 1.07856 1.08298 1.09186 1.12419 1.13562 1.14168 1.18966 1.20934 1.28276 1.31397 1.43683 1.68685 22.46239 22.55307 22.61562 22.64553 22.65864 22.67509 41.51159 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 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 -18.74779 -9.94436 -9.89194 -9.89171 -9.89141 -9.88167 -9.87674 -0.91367 -0.72558 -0.68510 -0.63741 -0.57686 -0.52341 -0.51028 -0.44940 -0.41936 -0.39582 -0.37949 -0.36323 -0.34243 -0.33036 -0.32762 -0.30513 -0.30316 -0.29572 -0.28509 -0.27782 -0.26045 -0.20827 0.05097 0.08722 0.08816 0.10739 0.11422 0.12088 0.13343 0.14212 0.15298 0.16664 0.17406 0.17942 0.18480 0.18860 0.19738 0.20878 0.21485 0.22548 0.23805 0.25327 0.26918 0.27921 0.29055 0.29495 0.32025 0.33413 0.33786 0.34879 0.36264 0.40358 0.41371 0.42880 0.44473 0.47328 0.49130 0.50658 0.52460 0.57720 0.71284 0.74927 0.80402 0.84632 0.86631 0.90491 0.93590 0.97712 0.98602 1.00912 1.03393 1.04693 1.07856 1.08298 1.09186 1.12419 1.13562 1.14168 1.18966 1.20934 1.28276 1.31397 1.43683 1.68685 22.46239 22.55307 22.61562 22.64553 22.65864 22.67509 41.51159 0.58058 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12596 0.02304 0.02862 0.00744 0.01542 0.01202 0.00630 0.01690 -0.00456 -0.00302 0.01768 -0.00073 0.00675 0.00180 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9 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|9 H 1S|2S|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 1.13239 0.85944 0.94673 0.92293 1.13419 0.99313 1.30029 0.43026 0.22599 0.50680 1.17432 0.81419 0.72652 0.61968 0.86243 0.88256 0.91079 0.06205 0.15692 0.18761 1.17431 0.81427 0.72499 0.61116 0.85595 0.88986 0.90682 0.04437 0.16476 0.17884 1.17450 0.81412 0.74449 0.54032 0.77604 0.82326 0.92134 0.03101 0.04041 0.15918 1.17431 0.81429 0.72454 0.60811 0.85171 0.88726 0.91012 0.04328 0.14996 0.18716 1.17423 0.81433 0.72848 0.67546 0.92414 0.87507 0.91677 0.21944 0.14785 0.22343 1.17426 0.81437 0.72484 0.68510 0.88468 0.90181 0.91308 0.16785 0.20317 0.22413 0.51116 0.27735 0.51308 0.30852 0.51431 0.27956 0.51282 0.30262 0.51718 0.30516 0.51409 0.29230 0.51388 0.28674 0.51078 0.27870 0.50880 0.25646 0.50855 0.26999 0.51073 0.27868 0.51084 0.27949 0.51124 0.27172 0.49185 0.18093 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 C C C C C C H H H H H H H H H H H H H H -0.452152 -0.397081 -0.365323 -0.024679 -0.350740 -0.699208 -0.693302 0.211492 0.178407 0.206131 0.184557 0.177660 0.193610 0.199382 0.210522 0.234731 0.221458 0.210593 0.209673 0.217045 0.327225 0.00000 -7.29012533e-01 1.89287614e-01 3.04521981e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8530 0.4811 0.7740 2.0650 -54.8242 -42.5275 -45.4698 0.3873 2.1173 1.4213 -7.2171 5.0797 2.1374 0.3873 2.1173 1.4213 -18.3697 13.5781 -0.8771 13.1082 2.2168 4.0804 3.7617 1.5462 2.0079 2.5766 -1549.7288 -229.8170 -97.5562 -10.6160 20.2803 33.6504 5.1999 -1.2959 -0.4154 -255.8704 -256.8350 -59.7300 7.0322 7.2837 2.9093 0 -311.8337102 2.367E-9 3.422E-5 -5.3657229,3.7766285,1.5890944,0.287915,1.5741871,1.0567255 C01 [X(C6H14O1)] -0.7290125 0.1892876 0.304522 @ -0.000094632 -0.000118265 0.000040655 -0.000067869 -0.000001784 -0.000003793 0.000040132 0.000024657 -0.000019041 0.000147092 0.000097166 -0.000015643 -0.000005220 -0.000000711 -0.000001537 0.000025002 -0.000029160 -0.000046258 -0.000007375 -0.000000246 -0.000005282 0.000003638 -0.000002999 -0.000014494 0.000000361 0.000015026 0.000018842 0.000004112 -0.000020570 0.000002859 -0.000005932 -0.000005931 0.000012424 -0.000020739 -0.000004331 0.000034443 0.000002822 0.000010563 -0.000000394 0.000001831 0.000000308 -0.000012067 -0.000005040 -0.000003567 0.000014436 -0.000001459 0.000014069 0.000008379 -0.000012754 -0.000008129 -0.000005120 0.000006642 -0.000010702 -0.000007386 0.000004472 -0.000002897 0.000007059 0.000004576 0.000002713 -0.000007703 -0.000019659 0.000044788 -0.000000381 88.06360000000001 AuxInfo=1/0/N:7,6,5,3,2,4,1/rA:21OCCCCCCHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4;s5;s2;s2;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000012297 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 88.06360000000001 0 1 AuxInfo=1/0/N:7,6,5,3,2,4,1/rA:21OCCCCCCHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4;s5;s2;s2;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11400.inp" -scrdir="/scratch/" chk=000012297-Freq.chk nprocshared=8 mem=21GB #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 000012297 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 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| 0.000148 0.000035 0.010427 0.002658 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.283030e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 315.4044946503 98 224 98 29 29 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 88.06360000000001 AuxInfo=1/0/N:7,6,5,3,2,4,1/rA:21OCCCCCCHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4;s5;s2;s2;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.488696 0.000000 3.886400 1.546246 0.000000 1.482949 1.544994 2.594102 0.000000 5.059741 2.577721 1.546085 3.966598 0.000000 2.391931 2.581554 3.190841 1.532191 4.642022 0.000000 6.412795 3.956683 2.574310 5.166455 1.543874 5.624071 0.000000 2.728837 1.108439 2.190962 2.168951 2.867217 2.799208 4.286590 0.000000 2.686284 1.112678 2.172964 2.173153 2.750135 3.517373 4.207390 1.781359 0.000000 4.251051 2.186004 1.108318 2.886313 2.175579 2.908249 2.788122 2.512868 3.092520 0.000000 4.146351 2.185045 1.110873 2.784938 2.178134 3.474154 2.804752 3.104035 2.567616 1.776562 0.000000 2.128275 2.174037 2.804347 1.114608 4.208419 2.173198 5.244268 3.084585 2.523326 3.213818 2.534784 0.000000 5.130733 2.809169 2.178836 4.216310 1.109217 5.188954 2.182056 3.220688 2.520900 3.090062 2.525187 4.342749 0.000000 5.199570 2.795990 2.178737 4.273867 1.109061 4.823327 2.182300 2.636127 3.035295 2.536139 3.092659 4.764695 1.774568 0.000000 3.376502 2.887984 2.920158 2.187407 4.385712 1.103923 5.097701 3.218928 3.905778 2.362917 3.087989 2.508177 5.079183 4.675418 0.000000 2.579195 3.525031 4.198057 2.171833 5.687513 1.103429 6.641449 3.784125 4.327642 3.940156 4.313805 2.522984 6.173323 5.913116 1.791437 0.000000 2.669183 2.813336 3.539388 2.175671 4.797620 1.104845 5.844375 2.576331 3.788356 3.147228 4.105947 3.093622 5.415118 4.721989 1.797357 1.788669 0.000000 6.669044 4.276566 2.841564 5.353285 2.197982 5.504355 1.106375 4.481000 4.772324 2.601969 3.173201 5.512401 3.108307 2.547743 4.840308 6.518013 5.645288 0.000000 6.613991 4.284348 2.840352 5.305661 2.198277 5.827582 1.106492 4.849689 4.460355 3.145808 2.617383 5.147912 2.548825 3.108706 5.231628 6.754457 6.238706 1.785823 0.000000 7.256768 4.775395 3.538037 6.102040 2.203804 6.625534 1.105493 4.990453 4.879406 3.806992 3.818787 6.218601 2.529368 2.530673 6.151308 7.666088 6.765712 1.786951 1.787130 0.000000 0.991415 2.615453 4.058832 2.030229 5.042267 3.266763 6.457683 2.945667 2.381169 4.647168 4.261901 2.424647 4.898017 5.217948 4.156608 3.515029 3.559972 6.869372 6.627164 7.218454 0.000000 C6H14O 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 88.06360000000001 AuxInfo=1/0/N:7,6,5,3,2,4,1/rA:21OCCCCCCHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4;s5;s2;s2;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 6.2860526 0.9689344 0.8835912 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= 12124 LenC2= 2406 LenP2D= 8659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.81D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -311.599016944501 -311.662876234421 -0.063859289919 -311.826149936635 -0.163273702215 -311.831048858121 -0.004898921485 -311.833622280530 -0.002573422409 -311.833638776982 -0.000016496453 -311.833640997637 -0.000002220655 -311.833710361420 -0.000069363783 -311.833710397814 -0.000000036394 -311.833710399723 -0.000000001909 -311.833710404042 -0.000000004319 -311.833710404173 -0.000000000131 -311.833710404192 -0.000000000019 -311.833710404187 0.000000000005 -311.833710404 14 3.101408323293e+02 -1.356542362462e+03 4.191633250782e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12759525. IVT= 48944 IEndB= 48944 NGot= 2818572288 MDV= 2806754819 LenX= 2806754819 LenY= 2806744774 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= 4851 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= 2818571976 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12758394. 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= 4851 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= 3.03D-15 1.52D-09 XBig12= 5.80D+01 1.54D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.03D-15 1.52D-09 XBig12= 4.57D+00 4.46D-01. 63 vectors produced by pass 2 Test12= 3.03D-15 1.52D-09 XBig12= 5.46D-03 1.40D-02. 62 vectors produced by pass 3 Test12= 3.03D-15 1.52D-09 XBig12= 6.27D-07 9.62D-05. 20 vectors produced by pass 4 Test12= 3.03D-15 1.52D-09 XBig12= 1.68D-11 5.89D-07. 3 vectors produced by pass 5 Test12= 3.03D-15 1.52D-09 XBig12= 6.20D-16 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 274 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.449 0.533 67.630 0.659 -0.140 59.293 106.374 2.217 105.439 2.295 -0.827 98.435 (Enter /mnt/data/applications/G09/g09/l716.exe) PT291.100S 2017-04-17T01:41:47.000+02:00 -18.74779 -9.94436 -9.89194 -9.89171 -9.89141 -9.88167 -9.87674 -0.91367 -0.72558 -0.68510 -0.63741 -0.57686 -0.52341 -0.51028 -0.44940 -0.41936 -0.39582 -0.37949 -0.36323 -0.34243 -0.33036 -0.32762 -0.30513 -0.30316 -0.29572 -0.28509 -0.27782 -0.26045 -0.20827 0.05097 0.08722 0.08816 0.10739 0.11422 0.12088 0.13343 0.14212 0.15298 0.16664 0.17406 0.17942 0.18480 0.18860 0.19738 0.20878 0.21485 0.22548 0.23805 0.25327 0.26918 0.27921 0.29055 0.29495 0.32025 0.33413 0.33786 0.34879 0.36263 0.40358 0.41371 0.42880 0.44473 0.47328 0.49130 0.50658 0.52460 0.57720 0.71284 0.74927 0.80402 0.84632 0.86631 0.90491 0.93590 0.97712 0.98602 1.00912 1.03393 1.04693 1.07856 1.08298 1.09186 1.12419 1.13562 1.14168 1.18966 1.20934 1.28276 1.31397 1.43683 1.68684 22.46239 22.55307 22.61562 22.64553 22.65864 22.67509 41.51159 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 C C C C C C H H H H H H H H H H H H H H -0.452155 -0.397081 -0.365321 -0.024676 -0.350736 -0.699217 -0.693300 0.211493 0.178406 0.206130 0.184556 0.177660 0.193609 0.199380 0.210524 0.234731 0.221461 0.210593 0.209672 0.217044 0.327225 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O C C C C C C -0.124930 -0.007182 0.025365 0.152985 0.042254 -0.032500 -0.055992 0.00000 7.29171602e-01 -1.92734626e-01 3.01949778e-01 8.14487491e+01 5.32927096e-01 6.76303218e+01 6.58833744e-01 -1.39654088e-01 5.92930273e+01 -22.9668 -0.0007 -0.0006 0.0005 12.4855 14.8579 61.1222 74.7924 122.1018 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 60.9992 74.7184 122.0794 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