Gaussian 09 GINC-KIMIK2065 CBGUSER 000016546 EM64L-G09RevD.01 22-Apr-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 128.08440000000002 0 1 AuxInfo=1/0/N:10,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:18OO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6;s7s8;s1;s5;s6;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16381.inp" -scrdir="/scratch/" chk=000016546.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 000016546 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 12 12 12 12 12 12 12 12 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 12.0000000 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 0 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 (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 1 1 2 3 3 4 5 5 6 6 7 7 8 8 9 10 10 10 3 10 4 4 5 6 7 11 8 12 9 13 9 14 15 16 17 18 1.3912 1.4104 1.2321 1.49 1.338 1.4816 1.4374 1.0906 1.3353 1.0892 1.3352 1.0888 1.4351 1.0891 1.0885 1.0958 1.0943 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 4 2 2 3 3 3 7 4 4 8 5 5 9 6 6 9 7 7 8 1 1 1 16 16 17 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 4 5 5 3 6 6 7 11 11 8 12 12 9 13 13 9 14 14 8 15 15 16 17 18 17 18 18 110.3557 115.4029 117.477 127.1158 119.3258 118.4227 122.1058 130.097 117.2765 112.5203 129.3093 113.5554 117.1279 128.2262 114.3295 117.4352 128.7938 117.1447 113.9474 127.7608 117.6728 114.5631 111.5213 108.1768 111.5272 107.7504 109.9715 107.7277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 3 3 3 1 1 5 5 1 1 4 4 2 2 3 3 3 3 11 11 4 4 12 12 5 5 13 13 6 6 14 14 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 3 3 10 10 10 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 4 5 16 17 18 2 6 2 6 7 11 7 11 8 12 8 12 9 13 9 13 9 14 9 14 8 15 8 15 7 15 7 15 89.9996 -90.6928 -60.3654 -178.6861 63.0176 16.5486 -158.9923 -162.6811 21.778 -175.5832 0.3526 3.6325 179.5683 162.5914 -16.3802 -21.829 159.1994 -18.1515 162.9912 165.7587 -13.0986 -3.7329 -179.5819 175.2078 -0.6411 0.4009 -178.9068 179.2278 -0.08 17.5265 -163.1476 -166.5151 12.8109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2832 LenP2D= 10431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.66D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00341 0.01167 0.01515 0.01891 0.02060 0.02178 0.02246 0.02282 0.02354 0.02454 0.02734 0.03123 0.04246 0.10429 0.10659 0.13757 0.15576 0.15993 0.15999 0.16024 0.16053 0.16199 0.17537 0.21402 0.21993 0.22130 0.22984 0.24479 0.26316 0.30741 0.33534 0.34065 0.34326 0.34437 0.34760 0.34920 0.34941 0.34979 0.35244 0.36645 0.39232 0.42119 0.45776 0.55495 0.55979 0.58238 0.64343 0.90031 RFO step: Lambda=-1.52522502D-06. 1 2 3 0.00198300 0.00000305 0.00000000 0.00000837 0.00000796 0.00000796 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.62065 2.80425 2.43543 2.82787 2.65144 2.76514 2.69144 2.07508 2.63071 2.07687 2.64054 2.07531 2.70238 2.07683 2.07331 2.07525 2.07984 2.08693 2.14953 2.09675 1.95170 2.22963 2.09188 2.07655 2.11470 2.28621 1.97210 2.02472 2.30843 1.93310 2.03794 2.25297 1.99926 2.03015 2.26021 2.01088 2.01179 2.20943 2.04164 2.03206 1.93369 1.80552 1.92338 1.96273 1.91036 1.92625 0.40577 -2.83603 -1.14088 3.03527 0.97601 0.22807 -2.90211 -2.79579 0.35721 3.09376 -0.02762 -0.15748 3.00432 2.85855 -0.18502 -0.29436 2.94526 -0.07252 3.11439 3.04837 -0.04791 0.04401 -3.06943 3.08293 -0.03052 0.04000 -3.08930 3.13561 0.00631 0.07648 -3.07735 -3.09328 0.03608 0.00005 0.00012 -0.00014 -0.00002 0.00026 -0.00001 -0.00014 0.00000 0.00017 -0.00001 0.00014 -0.00001 -0.00012 0.00000 0.00001 -0.00005 0.00003 0.00000 0.00042 0.00030 -0.00032 0.00001 0.00020 -0.00011 -0.00009 0.00004 -0.00004 0.00000 0.00005 0.00002 -0.00007 -0.00004 0.00004 -0.00001 0.00003 -0.00004 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00013 0.00004 0.00017 -0.00006 -0.00001 0.00014 0.00011 -0.00003 -0.00015 -0.00008 0.00000 -0.00002 0.00005 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00011 -0.00003 -0.00008 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00008 0.00009 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00051 -0.00007 0.00004 0.00018 -0.00006 0.00014 0.00016 0.00003 0.00001 0.00003 0.00002 0.00004 0.00011 0.00004 0.00003 0.00012 0.00002 0.00007 -0.00004 -0.00046 0.00027 0.00014 0.00012 0.00009 -0.00021 -0.00007 -0.00010 0.00018 0.00001 -0.00008 0.00006 -0.00005 0.00006 -0.00002 0.00002 -0.00006 0.00002 0.00000 -0.00003 0.00002 0.00019 0.00002 0.00012 -0.00049 -0.00005 0.00024 0.00301 0.00247 0.00098 0.00145 0.00111 -0.00144 -0.00049 -0.00081 0.00014 0.00142 0.00063 0.00079 0.00001 0.00048 0.00072 -0.00046 -0.00021 -0.00077 -0.00067 0.00003 0.00013 -0.00039 0.00002 -0.00065 -0.00024 -0.00037 0.00003 -0.00047 -0.00007 0.00105 0.00065 0.00064 0.00024 0.00003 0.00030 -0.00012 -0.00049 0.00050 -0.00019 -0.00052 -0.00006 0.00042 -0.00003 0.00043 -0.00005 -0.00043 -0.00002 0.00000 -0.00007 0.00005 -0.00018 0.00034 0.00035 -0.00092 0.00052 0.00039 0.00025 -0.00064 -0.00020 -0.00023 0.00044 -0.00023 0.00048 -0.00047 -0.00023 0.00041 -0.00020 0.00013 -0.00026 0.00014 0.00009 -0.00025 0.00016 -0.00031 -0.00045 0.00018 0.00077 -0.00025 0.00006 -0.00176 -0.00229 -0.00518 -0.00567 -0.00558 0.00153 0.00100 0.00225 0.00172 0.00113 0.00078 0.00052 0.00018 -0.00489 -0.00199 -0.00436 -0.00146 -0.00033 0.00037 0.00002 0.00072 0.00397 0.00341 0.00098 0.00042 -0.00077 -0.00026 -0.00147 -0.00096 -0.00067 -0.00118 -0.00011 -0.00063 0.00054 0.00024 -0.00008 -0.00031 0.00045 -0.00005 -0.00035 -0.00003 0.00042 0.00000 0.00045 -0.00001 -0.00033 0.00001 0.00002 0.00005 0.00008 -0.00010 0.00030 -0.00012 -0.00066 0.00067 0.00050 0.00034 -0.00084 -0.00026 -0.00033 0.00061 -0.00024 0.00040 -0.00041 -0.00027 0.00047 -0.00023 0.00014 -0.00031 0.00017 0.00008 -0.00028 0.00019 -0.00012 -0.00043 0.00030 0.00027 -0.00030 0.00030 0.00125 0.00018 -0.00420 -0.00421 -0.00447 0.00010 0.00050 0.00145 0.00186 0.00254 0.00141 0.00131 0.00017 -0.00440 -0.00126 -0.00480 -0.00166 -0.00112 -0.00031 0.00003 0.00085 0.00360 0.00344 0.00034 0.00019 -0.00115 -0.00023 -0.00196 -0.00104 0.00039 -0.00053 0.00054 -0.00038 2.62119 2.80448 2.43535 2.82756 2.65190 2.76508 2.69109 2.07505 2.63113 2.07687 2.64099 2.07530 2.70204 2.07684 2.07334 2.07530 2.07991 2.08682 2.14983 2.09662 1.95104 2.23030 2.09238 2.07689 2.11386 2.28595 1.97176 2.02533 2.30819 1.93350 2.03753 2.25269 1.99973 2.02992 2.26035 2.01057 2.01196 2.20951 2.04136 2.03224 1.93356 1.80509 1.92367 1.96301 1.91006 1.92655 0.40703 -2.83585 -1.14508 3.03106 0.97154 0.22817 -2.90161 -2.79434 0.35907 3.09630 -0.02622 -0.15618 3.00449 2.85415 -0.18628 -0.29916 2.94360 -0.07364 3.11408 3.04840 -0.04706 0.04761 -3.06599 3.08327 -0.03033 0.03885 -3.08953 3.13365 0.00527 0.07687 -3.07788 -3.09274 0.03570 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000420 0.000100 0.006629 0.001983 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.327120e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 4 5 5 6 6 7 7 8 8 9 10 10 10 3 10 4 4 5 6 7 11 8 12 9 13 9 14 15 16 17 18 1.3868 1.4839 1.2888 1.4964 1.4031 1.4632 1.4242 1.0981 1.3921 1.099 1.3973 1.0982 1.43 1.099 1.0971 1.0982 1.1006 1.1044 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 3 1 1 4 2 2 3 3 3 7 4 4 8 5 5 9 6 6 9 7 7 8 1 1 1 16 16 17 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 4 5 5 3 6 6 7 11 11 8 12 12 9 13 13 9 14 14 8 15 15 16 17 18 17 18 18 123.1592 120.1347 111.8244 127.7484 119.8559 118.9778 121.1632 130.9903 112.9928 116.0079 132.2631 110.7583 116.7652 129.0855 114.5492 116.319 129.5003 115.215 115.2672 126.5912 116.9771 116.4282 110.7921 103.4488 110.2013 112.4562 109.4558 110.3661 -DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 10 10 3 3 3 1 1 5 5 1 1 4 4 2 2 3 3 3 3 11 11 4 4 12 12 5 5 13 13 6 6 14 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 3 3 10 10 10 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 4 5 16 17 18 2 6 2 6 7 11 7 11 8 12 8 12 9 13 9 13 9 14 9 14 8 15 8 15 7 15 7 23.2492 -162.4927 -65.3675 173.9083 55.9211 13.0673 -166.2787 -160.1872 20.4668 177.2593 -1.5827 -9.023 172.135 163.783 -10.6006 -16.8653 168.7511 -4.1549 178.4412 174.6589 -2.745 2.5217 -175.8655 176.6388 -1.7485 2.2917 -177.004 179.6572 0.3615 4.3818 -176.3192 -177.2317 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:10,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:18OO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6;s7s8;s1;s5;s6;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.717127 0.000000 1.391206 2.353017 0.000000 2.435996 1.232146 1.490013 0.000000 2.333153 3.591124 1.338049 2.533109 0.000000 3.789552 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13225 0.85948 0.93979 0.89950 1.01099 1.37716 1.07699 0.19983 0.45703 0.28508 1.13248 0.85919 0.97430 0.85145 1.19896 1.20083 0.99088 0.33133 0.30757 0.34293 1.17446 0.81376 0.77744 0.33985 0.79040 0.95413 0.79119 -0.03984 -0.02371 0.18315 1.17450 0.81384 0.78909 0.34698 0.88671 0.89254 0.74665 0.07160 0.08293 0.15959 1.17434 0.81399 0.75536 0.51310 0.92845 0.95228 0.76391 0.05922 0.10131 0.24054 1.17443 0.81394 0.76271 0.52671 0.90258 0.94157 0.76938 0.01236 0.15981 0.20874 1.17438 0.81405 0.75894 0.49071 0.91871 0.94486 0.76589 -0.02044 0.11875 0.21222 1.17440 0.81403 0.76044 0.49887 0.94665 0.90923 0.77093 0.07087 0.01776 0.20477 1.17437 0.81404 0.75795 0.50649 0.95602 0.90825 0.77030 0.12034 -0.00273 0.20568 1.17427 0.81431 0.74751 0.67136 0.94381 0.97397 0.75495 0.19753 0.18730 0.08352 0.51426 0.24981 0.51360 0.23647 0.51961 0.25784 0.51974 0.25998 0.51987 0.25656 0.51750 0.25170 0.51693 0.24356 0.51935 0.26995 3.1118 -3.0735 -2.6234 5.1002 -52.1072 -57.7814 -59.7691 4.8193 5.3217 -3.2934 4.4454 -1.2289 -3.2165 4.8193 5.3217 -3.2934 15.8479 -14.4172 8.1568 16.4009 -6.6311 -15.1353 -2.4598 3.2971 -2.8429 -4.4436 -966.4441 -559.3915 -150.2162 3.2889 11.2469 10.1765 -20.9363 -11.7398 5.3367 -274.1111 -211.1466 -122.8472 -6.0122 2.9835 0.4820 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:10,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:18OO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6;s7s8;s1;s5;s6;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.847633 0.000000 1.386789 2.412563 0.000000 2.499248 1.288773 1.496447 0.000000 2.310534 3.714206 1.403083 2.603608 0.000000 3.824343 2.372604 2.578110 1.463247 3.143888 0.000000 3.703611 4.511025 2.572677 3.260040 1.424248 3.149953 0.000000 4.577577 3.702284 3.201493 2.611318 3.148330 1.392111 2.525818 0.000000 4.559413 4.530532 3.226587 3.286234 2.547632 2.552559 1.397313 1.430035 0.000000 1.483944 2.748660 2.525174 2.994111 3.704720 4.390521 5.035450 5.425006 5.701553 0.000000 2.364012 4.475764 2.092387 3.513372 1.098086 4.220114 2.146122 4.226042 3.470971 3.816479 0.000000 4.592047 2.487116 3.489856 2.118703 4.217981 1.099030 4.231247 2.126932 3.487646 4.875401 5.278185 0.000000 4.412236 5.558219 3.475542 4.328254 2.129377 4.232461 1.098207 3.469454 2.125859 5.822079 2.362540 5.302215 0.000000 5.641487 4.456266 4.277062 3.521318 4.227885 2.109350 3.455166 1.099009 2.143476 6.398819 5.291830 2.355467 4.268487 0.000000 5.611634 5.581726 4.303851 4.358825 3.483936 3.476652 2.132399 2.155309 1.097150 6.784730 4.274001 4.277927 2.381947 2.387746 0.000000 2.136596 2.219033 2.887436 2.901960 4.202147 4.314844 5.453099 5.500421 5.963416 1.098175 4.466066 4.623264 6.321961 6.409971 7.060040 0.000000 2.042820 3.804112 3.347722 4.041736 4.316054 5.445997 5.715835 6.409858 6.544013 1.100602 4.155399 5.970580 6.370723 7.415846 7.604879 1.827750 0.000000 2.133894 2.899822 2.820997 3.080835 3.990797 4.285891 5.199424 5.331035 5.720839 1.104353 4.218536 4.674740 6.030292 6.227549 6.782426 1.798189 1.810226 0.000000 2.4072656 1.0771988 0.7641020 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2816 LenP2D= 10326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 4.43D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -459.246211417345 -459.230132620383 0.016078796962 -459.107625639828 0.122506980555 -459.283824965494 -0.176199325667 -459.396981012125 -0.113156046631 -459.424077126017 -0.027096113892 -459.426386714946 -0.002309588928 -459.426772312501 -0.000385597555 -459.426850095536 -0.000077783035 -459.426862712753 -0.000012617218 -459.426864268045 -0.000001555292 -459.426864880435 -0.000000612389 -459.426872120614 -0.000007240180 -459.426872259117 -0.000000138503 -459.426872240885 0.000000018232 -459.426872265415 -0.000000024530 -459.426872265967 -0.000000000552 -459.426872266201 -0.000000000234 -459.426872266243 -0.000000000042 -459.426872266245 -0.000000000002 -459.426872266 20 4.580424068417e+02 -2.065965502768e+03 6.519133092233e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24058208. IVT= 60346 IEndB= 60346 NGot= 402653184 MDV= 379564548 LenX= 379564548 LenY= 379550651 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22428260e+00 -1.20922761e+00 -1.03213920e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.003783233 0.000760203 0.028658825 -0.041235504 0.044132633 0.014241332 -0.003866586 0.025445000 -0.001210629 0.029737386 -0.020810280 -0.008890283 0.025278431 -0.037268630 0.002774556 -0.033680461 0.010985714 -0.000524042 -0.026956233 -0.029096677 0.010634372 0.035325776 -0.017992709 -0.002294582 0.033726613 0.025849386 -0.008753145 -0.025581883 -0.000673027 -0.024928468 -0.007474568 -0.002853261 0.002959455 -0.004331047 0.006414076 -0.000092969 0.002150720 -0.006177179 -0.000097068 0.005531437 0.004624614 -0.001405889 0.006257107 -0.002988278 -0.001276227 0.001890589 0.006057784 -0.006065374 -0.005090202 -0.000173423 0.002535061 0.004535192 -0.006235946 -0.006264926 0.044132633 0.017715597 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -459.456398583466 -459.456702975139 -0.000304391674 -459.456640909826 0.000062065313 -459.456705607034 -0.000064697208 -459.456708925848 -0.000003318814 -459.456735648605 -0.000026722757 -459.456735417372 0.000000231233 -459.456735736139 -0.000000318767 -459.456735793822 -0.000000057683 -459.456735820186 -0.000000026364 -459.456735827746 -0.000000007560 -459.456735827875 -0.000000000129 -459.456735827892 -0.000000000017 -459.456735827888 0.000000000004 -459.456735828 14 4.572087027400e+02 -2.045982533643e+03 6.425248606875e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24055655. IVT= 60346 IEndB= 60346 NGot= 402653184 MDV= 379564548 LenX= 379564548 LenY= 379550651 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807215 -18.733887 -9.991630 -9.984037 -9.943302 -9.934285 -9.932520 -9.927765 -9.926483 -9.922066 -0.982697 -0.923528 -0.771842 -0.721443 -0.697136 -0.642278 -0.593951 -0.584876 -0.505294 -0.490174 -0.462119 -0.435200 -0.412911 -0.403662 -0.396244 -0.372051 -0.359828 -0.353276 -0.329991 -0.323324 -0.311032 -0.306045 -0.285821 -0.247081 -0.196101 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0.02924 -0.11950 -0.67936 0.49466 -0.39744 -1.57407 0.11063 0.00817 0.00467 -0.43262 -0.33182 -0.04547 -1.41637 0.42746 1.13203 0.47462 0.79857 0.42532 -0.28581 -0.12660 0.07698 0.18746 0.53710 0.00472 -0.11243 -0.07739 -0.12786 0.01785 0.01857 0.01064 -0.01692 0.05083 0.02442 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13231 0.85940 0.94374 0.89864 0.98775 1.23264 1.20983 0.16981 0.41677 0.42235 1.13253 0.85917 0.97022 0.88472 1.16565 1.17889 1.01960 0.33082 0.35674 0.38936 1.17458 0.81385 0.78400 0.36503 0.77683 0.92519 0.78441 -0.03653 -0.02316 0.19453 1.17454 0.81392 0.78468 0.34786 0.89626 0.86648 0.74190 0.03377 0.05510 0.19780 1.17437 0.81407 0.75335 0.54114 0.91869 0.91403 0.78727 0.04190 0.12948 0.23126 1.17445 0.81400 0.75905 0.55175 0.90423 0.92307 0.76400 -0.02200 0.16984 0.23006 1.17444 0.81411 0.75967 0.51650 0.91242 0.92082 0.76084 -0.01815 0.10281 0.21829 1.17445 0.81409 0.76065 0.51413 0.93793 0.90020 0.75423 0.05133 0.04836 0.20594 1.17441 0.81412 0.75539 0.53042 0.93899 0.88999 0.77622 0.12913 0.00139 0.21163 1.17438 0.81430 0.75332 0.68695 0.78092 0.94845 0.89329 0.12179 0.17291 0.16269 0.50954 0.24850 0.50934 0.25543 0.51562 0.26798 0.51527 0.27085 0.51555 0.26575 0.50410 0.21253 0.51409 0.25926 0.51223 0.26415 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C C C H H H H H H H H -0.273248 -0.287704 0.241268 0.087677 -0.305564 -0.268461 -0.161736 -0.161323 -0.221688 -0.509007 0.241960 0.235228 0.216395 0.213874 0.218697 0.283363 0.226648 0.223621 0.00000 7.87450579e-01 -8.41580896e-01 -2.70381878e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0015 -2.1391 -0.6872 3.0090 -47.5347 -59.4537 -59.1829 3.0544 2.9231 -1.9630 7.8557 -4.0633 -3.7925 3.0544 2.9231 -1.9630 -5.2436 9.0842 29.5950 17.3474 2.6743 2.2740 -8.9411 8.9058 14.9758 -8.3105 -1065.1964 -539.1337 -142.9890 19.1267 -37.3927 16.1622 33.5507 -62.0027 56.3034 -298.0964 -236.1520 -116.9089 11.8732 -23.7486 3.9443 0 -459.4567358 5.22E-9 1.401E-4 5.8405556,-3.0209464,-2.8196092,2.2708515,2.1732383,-1.4594296 C01 [X(C8H8O2)] 0.7874506 -0.8415809 -0.2703819 @ 0.000066813 0.000102650 0.000323973 0.000200231 0.000010774 0.000069627 -0.000023982 0.000244210 -0.000360594 -0.000200565 0.000057119 0.000181982 0.000252885 -0.000219241 0.000076291 -0.000217682 -0.000059347 -0.000273990 -0.000251534 -0.000135646 0.000123969 0.000184266 -0.000137623 0.000164648 0.000075654 0.000227922 -0.000112208 -0.000266749 -0.000007805 -0.000061047 -0.000016457 0.000005667 -0.000019676 0.000038082 -0.000013968 -0.000006409 0.000024908 -0.000003757 -0.000065203 -0.000013958 0.000042820 0.000071318 0.000004222 -0.000021949 -0.000012985 0.000080560 -0.000017529 -0.000045218 0.000074834 -0.000147613 -0.000067397 -0.000011527 0.000073318 0.000012918 128.08440000000002 AuxInfo=1/0/N:10,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:18OO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6;s7s8;s1;s5;s6;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000016546 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H8O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:10,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:18OO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6;s7s8;s1;s5;s6;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8887.inp" -scrdir="/scratch/" chk=000016546-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 000016546 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 12 12 12 12 12 12 12 12 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 12.0000000 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 0 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 (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| 0.000366 0.000151 0.053418 0.015000 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.887915e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 486.7922226785 116 272 116 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:10,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:18OO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6;s7s8;s1;s5;s6;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.847633 0.000000 1.386789 2.412563 0.000000 2.499249 1.288773 1.496448 0.000000 2.310534 3.714206 1.403083 2.603608 0.000000 3.824344 2.372605 2.578111 1.463247 3.143887 0.000000 3.703611 4.511025 2.572677 3.260039 1.424248 3.149952 0.000000 4.577578 3.702285 3.201494 2.611318 3.148330 1.392111 2.525818 0.000000 4.559413 4.530532 3.226588 3.286234 2.547631 2.552558 1.397314 1.430036 0.000000 1.483944 2.748659 2.525173 2.994111 3.704720 4.390521 5.035450 5.425007 5.701553 0.000000 2.364012 4.475764 2.092387 3.513372 1.098086 4.220114 2.146122 4.226043 3.470971 3.816479 0.000000 4.592048 2.487117 3.489857 2.118703 4.217981 1.099030 4.231248 2.126932 3.487646 4.875401 5.278186 0.000000 4.412236 5.558219 3.475542 4.328254 2.129377 4.232460 1.098208 3.469455 2.125859 5.822079 2.362539 5.302215 0.000000 5.641488 4.456267 4.277063 3.521318 4.227885 2.109350 3.455166 1.099009 2.143476 6.398820 5.291830 2.355467 4.268487 0.000000 5.611634 5.581727 4.303851 4.358825 3.483936 3.476652 2.132399 2.155309 1.097150 6.784731 4.274001 4.277927 2.381947 2.387746 0.000000 2.136596 2.219032 2.887435 2.901960 4.202147 4.314843 5.453098 5.500420 5.963415 1.098175 4.466066 4.623265 6.321960 6.409971 7.060040 0.000000 2.042820 3.804112 3.347722 4.041736 4.316054 5.445997 5.715835 6.409859 6.544013 1.100602 4.155399 5.970581 6.370723 7.415847 7.604879 1.827751 0.000000 2.133894 2.899823 2.820997 3.080835 3.990797 4.285892 5.199424 5.331036 5.720839 1.104353 4.218537 4.674741 6.030293 6.227550 6.782426 1.798190 1.810226 0.000000 C8H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:10,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:18OO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6;s7s8;s1;s5;s6;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 2.4072656 1.0771988 0.7641020 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= 2926 NPrTT= 15112 LenC2= 2816 LenP2D= 10326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 4.43D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -459.282250103348 -459.235018342254 0.047231761093 -459.120731230694 0.114287111560 -459.202159903171 -0.081428672477 -459.441700434480 -0.239540531309 -459.443943840510 -0.002243406030 -459.455134090481 -0.011190249971 -459.456145854614 -0.001011764133 -459.456620116254 -0.000474261640 -459.456688449779 -0.000068333525 -459.456694081227 -0.000005631448 -459.456696659045 -0.000002577819 -459.456708729036 -0.000012069991 -459.456708782964 -0.000000053928 -459.456708722156 0.000000060808 -459.456708842396 -0.000000120240 -459.456708851476 -0.000000009080 -459.456708851884 -0.000000000408 -459.456708852010 -0.000000000127 -459.456708852014 -0.000000000004 -459.456708852 20 4.572088561418e+02 -2.045982745155e+03 6.425249574828e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24056079. IVT= 60770 IEndB= 60770 NGot= 2818572288 MDV= 2795483228 LenX= 2795483228 LenY= 2795469331 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 2818571988 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24049891. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.05D-15 1.75D-09 XBig12= 6.91D+02 1.40D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.05D-15 1.75D-09 XBig12= 2.79D+02 3.33D+00. 54 vectors produced by pass 2 Test12= 5.05D-15 1.75D-09 XBig12= 1.19D+00 1.39D-01. 54 vectors produced by pass 3 Test12= 5.05D-15 1.75D-09 XBig12= 4.72D-04 2.12D-03. 38 vectors produced by pass 4 Test12= 5.05D-15 1.75D-09 XBig12= 3.89D-08 3.07D-05. 3 vectors produced by pass 5 Test12= 5.05D-15 1.75D-09 XBig12= 4.04D-12 3.87D-07. 2 vectors produced by pass 6 Test12= 5.05D-15 1.75D-09 XBig12= 1.08D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 259 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.912 4.987 106.069 -3.234 2.468 44.502 386.606 45.094 262.784 -23.972 1.227 68.606 (Enter /mnt/data/applications/G09/g09/l716.exe) PT337.400S 2017-04-22T23:41:52.000+02:00 -18.80721 -18.73388 -9.99163 -9.98403 -9.94331 -9.93428 -9.93252 -9.92777 -9.92648 -9.92207 -0.98269 -0.92352 -0.77184 -0.72144 -0.69714 -0.64228 -0.59395 -0.58488 -0.50529 -0.49017 -0.46211 -0.43520 -0.41291 -0.40366 -0.39624 -0.37205 -0.35983 -0.35327 -0.32999 -0.32332 -0.31103 -0.30604 -0.28582 -0.24708 -0.19610 -0.19397 -0.10250 -0.08728 0.03092 0.05389 0.06211 0.07956 0.10932 0.11594 0.13539 0.13825 0.15621 0.17533 0.18210 0.18714 0.19339 0.21840 0.22686 0.23068 0.24307 0.25338 0.26048 0.26551 0.29185 0.30871 0.31716 0.32732 0.33429 0.34628 0.35464 0.36942 0.38379 0.38793 0.39591 0.41038 0.43743 0.44201 0.44610 0.48317 0.49502 0.51102 0.52259 0.56606 0.58418 0.62513 0.64888 0.66741 0.70864 0.72570 0.78166 0.78633 0.82601 0.86103 0.88271 0.89931 0.91741 0.94127 0.96807 0.99138 1.02664 1.05118 1.06787 1.10877 1.12632 1.15556 1.17784 1.24540 1.32268 1.44799 1.69829 1.73468 22.23726 22.50131 22.51937 22.53315 22.57220 22.61460 22.67728 22.72344 41.53399 41.57270 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C C C H H H H H H H H -0.273303 -0.287758 0.241359 0.087745 -0.305485 -0.268385 -0.161792 -0.161389 -0.221680 -0.509033 0.241922 0.235197 0.216400 0.213885 0.218695 0.283356 0.226658 0.223607 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.273303 -0.287758 0.241359 0.087745 -0.063563 -0.033188 0.054609 0.052496 -0.002985 0.224589 0.00000 -7.77026224e-01 -7.10084491e-01 5.41721003e-01 1.49911841e+02 4.98673878e+00 1.06069068e+02 -3.23441520e+00 2.46814020e+00 4.45016103e+01 -13.8580 -6.1321 -0.0007 -0.0002 0.0007 4.9625 49.8605 75.4722 115.4274 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 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 49.7664 75.4415 115.4082 181.3832 274.0300 327.7812 346.8615 357.5963 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