Gaussian 09 GINC-KIMIK2124 CBGUSER 000033103 EM64L-G09RevD.01 2-May-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 124.09570000000001 0 1 AuxInfo=1/0/N:9,7,6,8,10,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:18OC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;s1s2;;s2s4;s3;s4s6;s2;s4;s1s8;s5;s6;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28638.inp" -scrdir="/scratch/" chk=000033103.chk nprocshared=8 mem=31GB #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 000033103 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 12.0000000 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 R19 1 1 2 2 2 3 4 4 4 5 6 6 7 8 8 9 9 9 10 3 10 3 5 8 6 5 7 9 11 7 12 13 10 14 15 16 17 18 1.3627 1.3586 1.3912 1.4058 1.4198 1.3937 1.4017 1.3971 1.4935 1.0863 1.3981 1.0835 1.0879 1.3757 1.0808 1.0946 1.0953 1.0954 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 1 1 2 5 5 7 2 2 4 3 3 7 4 4 6 2 2 10 4 4 4 15 15 16 1 1 8 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 5 8 8 2 6 6 7 9 9 4 11 11 7 12 12 6 13 13 10 14 14 15 16 17 16 17 17 8 18 18 106.8776 118.5359 105.77 135.694 110.2302 125.6651 124.1046 121.0487 119.4005 119.5508 118.6709 120.3733 120.9556 116.3932 121.9324 121.6745 121.2466 120.1444 118.6087 106.3749 127.5667 126.0584 110.0335 111.0943 111.2233 108.7617 108.6602 106.9677 110.7472 115.5681 133.6847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 3 3 5 5 8 8 3 3 8 8 3 3 5 5 1 1 2 2 7 7 9 9 5 5 9 9 5 5 5 7 7 7 3 3 12 12 2 2 14 14 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 3 3 10 10 3 3 3 3 5 5 5 5 8 8 8 8 6 6 6 6 5 5 5 5 7 7 7 7 9 9 9 9 9 9 7 7 7 7 10 10 10 10 2 6 8 18 1 6 1 6 4 11 4 11 10 14 10 14 7 12 7 12 2 11 2 11 6 13 6 13 15 16 17 15 16 17 4 13 4 13 1 18 1 18 -0.0031 -179.9934 0.009 -179.997 179.9896 -0.02 -0.0036 179.9868 -0.0093 -179.8745 179.9814 0.1162 0.0088 179.9914 -179.9826 0.0 -179.9915 -0.0381 0.0196 179.973 0.0379 179.9023 179.9997 -0.1359 -0.0389 -179.8915 179.9993 0.1467 91.8975 -147.5987 -28.5629 -88.1401 32.3637 151.3995 0.01 179.8648 -179.9435 -0.0887 -0.0112 179.9963 -179.9942 0.0134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 108 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= 2827 LenP2D= 10472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 5.51D-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 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.01668 0.01973 0.02026 0.02079 0.02097 0.02135 0.02153 0.02160 0.02208 0.02291 0.02378 0.02672 0.07117 0.07278 0.11064 0.15357 0.15837 0.16000 0.16009 0.16082 0.16318 0.16534 0.20980 0.22115 0.23253 0.24206 0.25207 0.26997 0.31459 0.33380 0.34044 0.34227 0.34535 0.34653 0.35195 0.35397 0.35609 0.35964 0.36197 0.41207 0.41762 0.42914 0.44068 0.45911 0.47007 0.47977 0.51038 RFO step: Lambda=-3.63780087D-09. 1 2 3 0.00115949 0.00000175 0.00000000 0.00000169 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.67151 2.67870 2.69134 2.68178 2.75181 2.64961 2.67050 2.70575 2.87342 2.07072 2.66637 2.06633 2.07233 2.60666 2.05665 2.09068 2.09080 2.08543 2.05388 1.83938 2.07288 1.85235 2.35796 1.92011 2.20506 2.15801 2.08841 2.10982 2.08495 2.08307 2.10442 2.09569 2.02966 2.12428 2.12924 2.13434 2.07209 2.07675 1.86468 2.22018 2.19832 1.94328 1.94312 1.94686 1.86877 1.87917 1.87905 1.94825 2.00546 2.32947 0.00000 -3.14151 -0.00002 -3.14157 -3.14140 0.00011 0.00002 3.14153 0.00000 3.14148 -3.14136 0.00012 -0.00003 -3.14148 3.14135 -0.00010 3.14146 -0.00025 -0.00004 3.14144 -0.00016 3.14154 3.14108 -0.00040 0.00023 -3.14136 -3.14101 0.00058 2.10567 -2.09352 0.00595 -1.03627 1.04773 -3.13599 -0.00013 3.14147 3.14157 -0.00002 0.00003 3.14157 3.14149 -0.00016 0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 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 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00009 0.00002 -0.00008 -0.00002 -0.00008 -0.00002 -0.00007 0.00000 0.00013 -0.00005 0.00011 -0.00007 0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00007 -0.00010 0.00000 -0.00012 0.00006 -0.00026 -0.00007 -0.00001 -0.00002 0.00013 0.00011 0.00252 0.00250 0.00251 0.00238 0.00237 0.00237 0.00011 0.00013 0.00001 0.00003 0.00004 -0.00003 0.00006 -0.00001 0.00003 -0.00003 -0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00005 -0.00005 0.00003 -0.00001 0.00004 -0.00005 0.00000 -0.00002 0.00002 -0.00006 -0.00001 0.00005 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00009 -0.00009 0.00004 -0.00001 0.00000 0.00004 0.00005 0.00006 -0.00009 0.00012 -0.00004 0.00003 -0.00010 -0.00005 -0.00018 0.00005 0.00008 0.00013 0.00016 0.00103 0.00101 0.00093 0.00095 0.00093 0.00085 -0.00012 -0.00015 0.00004 0.00001 -0.00003 0.00004 -0.00004 0.00003 0.00002 -0.00003 -0.00006 0.00006 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00004 0.00002 0.00003 -0.00005 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00003 0.00004 0.00002 -0.00001 0.00002 -0.00003 0.00007 -0.00007 0.00000 -0.00004 0.00004 0.00003 0.00001 -0.00002 -0.00002 -0.00008 -0.00006 -0.00002 -0.00001 0.00009 0.00004 0.00002 -0.00003 0.00001 0.00000 0.00007 0.00007 0.00003 -0.00002 0.00002 -0.00004 -0.00008 -0.00003 -0.00031 -0.00026 0.00004 0.00005 0.00026 0.00028 0.00356 0.00352 0.00344 0.00333 0.00329 0.00322 -0.00001 -0.00002 0.00005 0.00004 0.00001 0.00001 0.00002 0.00001 2.67153 2.67867 2.69128 2.68183 2.75179 2.64963 2.67048 2.70576 2.87343 2.07071 2.66637 2.06633 2.07233 2.60669 2.05664 2.09066 2.09082 2.08542 2.05388 1.83939 2.07286 1.85238 2.35794 1.92010 2.20503 2.15805 2.08843 2.10985 2.08490 2.08306 2.10442 2.09571 2.02963 2.12429 2.12927 2.13434 2.07212 2.07673 1.86466 2.22015 2.19837 1.94330 1.94311 1.94688 1.86873 1.87923 1.87898 1.94825 2.00543 2.32951 0.00003 -3.14150 -0.00004 -3.14159 -3.14148 0.00005 0.00000 3.14153 0.00009 3.14152 -3.14134 0.00009 -0.00002 -3.14148 3.14142 -0.00003 3.14149 -0.00027 -0.00003 3.14140 -0.00024 3.14151 3.14077 -0.00066 0.00027 -3.14131 -3.14075 0.00085 2.10923 -2.09000 0.00939 -1.03294 1.05102 -3.13278 -0.00014 3.14145 -3.14156 0.00002 0.00004 3.14158 3.14150 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.005581 0.001159 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.289455e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 2 3 4 4 4 5 6 6 7 8 8 9 9 9 10 3 10 3 5 8 6 5 7 9 11 7 12 13 10 14 15 16 17 18 1.4137 1.4175 1.4242 1.4191 1.4562 1.4021 1.4132 1.4318 1.5206 1.0958 1.411 1.0935 1.0966 1.3794 1.0883 1.1063 1.1064 1.1036 1.0869 -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 3 3 3 5 1 1 2 5 5 7 2 2 4 3 3 7 4 4 6 2 2 10 4 4 4 15 15 16 1 1 8 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 5 8 8 2 6 6 7 9 9 4 11 11 7 12 12 6 13 13 10 14 14 15 16 17 16 17 17 8 18 18 105.389 118.7672 106.1318 135.101 110.0143 126.3408 123.6449 119.6574 120.8837 119.4589 119.3511 120.5745 120.0744 116.2908 121.7124 121.9968 122.2886 118.7223 118.9891 106.8384 127.207 125.9546 111.3415 111.3324 111.5468 107.0724 107.6683 107.6616 111.6265 114.9047 133.4689 -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 10 10 3 3 5 5 8 8 3 3 8 8 3 3 5 5 1 1 2 2 7 7 9 9 5 5 9 9 5 5 5 7 7 7 3 3 12 12 2 2 14 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 3 3 10 10 3 3 3 3 5 5 5 5 8 8 8 8 6 6 6 6 5 5 5 5 7 7 7 7 9 9 9 9 9 9 7 7 7 7 10 10 10 2 6 8 18 1 6 1 6 4 11 4 11 10 14 10 14 7 12 7 12 2 11 2 11 6 13 6 13 15 16 17 15 16 17 4 13 4 13 1 18 1 0.0 -179.9953 -0.0012 -179.9986 -179.9891 0.0063 0.001 179.9965 -0.0002 179.9936 -179.9868 0.0069 -0.0017 -179.9936 179.9861 -0.0058 179.9922 -0.0141 -0.0025 179.9912 -0.0092 179.997 179.9708 -0.023 0.0134 -179.9867 -179.9668 0.033 120.6463 -119.9497 0.3409 -59.3737 60.0303 -179.6791 -0.0074 179.9927 -180.0011 -0.001 0.0018 179.9986 179.9939 -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 0 124.09570000000001 AuxInfo=1/0/N:9,7,6,8,10,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:18OC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;s1s2;;s2s4;s3;s4s6;s2;s4;s1s8;s5;s6;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.259102 0.000000 1.362738 1.391177 0.000000 4.096435 2.414926 2.742892 0.000000 3.569255 1.405793 2.404193 1.401711 0.000000 2.452350 2.460066 1.393669 2.435816 2.845331 0.000000 3.669030 2.797014 2.372625 1.397138 2.436581 1.398109 0.000000 2.249995 1.419846 2.241650 3.809282 2.617056 3.591411 4.178945 0.000000 5.589155 3.783703 4.236322 1.493478 2.500128 3.794224 2.498133 5.105644 0.000000 1.358615 2.238248 2.185849 4.564336 3.635264 3.538369 4.524448 1.375671 5.995577 0.000000 4.426852 2.168072 3.394890 2.170533 1.086278 3.931602 3.423259 2.971621 2.718865 4.216271 0.000000 2.767635 3.440274 2.171057 3.424216 3.928748 1.083453 2.172414 4.405126 4.669610 4.055202 5.015024 0.000000 4.577440 3.884958 3.361524 2.159230 3.420058 2.143594 1.087948 5.263191 2.703920 5.542706 4.319979 2.488180 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0.01032 -0.00006 0.00498 0.01240 -0.00167 -0.00047 -0.02810 -0.01111 0.08598 -0.03391 0.00020 -0.09993 -0.07117 0.00125 -0.07855 -0.10124 0.03812 0.04616 0.00540 -0.04189 -0.00077 0.00051 -0.00121 -0.00312 0.00043 -0.00367 0.25781 0.01786 0.21730 0.08759 0.29259 0.34709 -0.38584 0.24328 0.41172 0.58208 0.15337 0.25358 -0.44167 0.26999 -0.10419 1.39047 0.40482 -0.02435 -0.27388 -0.06206 -0.39036 -0.13006 0.35104 -0.74078 1.90625 -1.54865 0.90835 0.70274 0.37595 0.10348 -0.19224 0.95481 0.37296 0.40733 1.33256 -0.22587 -0.20101 1.36034 0.84936 -0.65537 0.24776 2.29910 0.40348 0.79881 -0.52816 0.32659 0.08152 -0.58056 0.77929 -0.36389 0.11279 -0.26072 -0.89120 0.33040 0.08509 -0.14395 -1.05046 -1.64730 0.96038 0.13690 -1.82266 2.58613 0.98149 0.28123 0.43400 2.61864 -0.47419 -1.06266 -0.09019 -0.04817 -0.02583 0.05230 0.03453 0.00551 -0.01692 0.04265 0.03743 -0.07259 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 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 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 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 0.85938 0.95250 0.86261 1.05360 1.18542 1.23574 0.17664 0.28951 0.44602 1.17424 0.81393 0.75853 0.36248 0.94321 0.91395 0.81040 -0.10577 -0.17951 0.22373 1.17429 0.81385 0.77236 0.28922 0.77215 0.96691 0.86441 0.00649 -0.02730 0.20074 1.17436 0.81404 0.75913 0.34579 0.91356 0.92180 0.76876 -0.13911 -0.25852 0.21003 1.17432 0.81399 0.74624 0.56103 0.91104 0.94111 0.78549 0.14820 0.24781 0.24757 1.17431 0.81412 0.75059 0.51855 0.92007 0.94579 0.78031 0.02773 0.16666 0.24207 1.17435 0.81407 0.75107 0.53255 0.92690 0.92815 0.78008 0.14919 0.07903 0.25266 1.17426 0.81414 0.74620 0.51486 0.89400 0.95168 0.82126 0.02393 0.20007 0.26571 1.17415 0.81430 0.72525 0.71812 0.88935 0.93460 0.93130 0.15747 0.24127 0.23250 1.17441 0.81409 0.77597 0.44775 0.95829 0.77159 0.83968 0.12642 0.04199 0.23294 0.52003 0.22445 0.51681 0.22946 0.51948 0.23947 0.51422 0.21980 0.51249 0.25095 0.51414 0.26256 0.51446 0.26057 0.51467 0.22204 0.5180 0.8911 0.0469 1.0318 -50.3367 -53.0600 -62.0461 -3.0267 0.0832 0.0072 4.8110 2.0876 -6.8985 -3.0267 0.0832 0.0072 -27.5944 -2.8078 0.8587 -0.5146 5.3298 -0.0026 -3.6655 -2.1111 -0.5899 0.1745 -1227.8136 -395.5102 -73.4925 -30.7691 -1.1299 -15.7662 -1.5448 3.0557 0.6409 -296.5357 -247.7988 -96.4527 1.2629 -2.0373 5.5217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:9,7,6,8,10,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:18OC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;s1s2;;s2s4;s3;s4s6;s2;s4;s1s8;s5;s6;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.324880 0.000000 1.413700 1.424196 0.000000 4.199140 2.444789 2.797261 0.000000 3.651039 1.419135 2.446962 1.413167 0.000000 2.512704 2.491381 1.402113 2.489854 2.885011 0.000000 3.739691 2.817262 2.389420 1.431819 2.459584 1.410982 0.000000 2.313720 1.456197 2.302457 3.871221 2.657466 3.657072 4.236580 0.000000 5.719454 3.848271 4.317284 1.520550 2.552460 3.865048 2.550220 5.199800 0.000000 1.417509 2.277482 2.251988 4.644909 3.684682 3.619223 4.598107 1.379386 6.104676 0.000000 4.514878 2.190129 3.448188 2.179398 1.095780 3.980781 3.455448 3.009197 2.765879 4.261080 0.000000 2.822351 3.482422 2.184808 3.487300 3.978447 1.093456 2.195800 4.480584 4.745640 4.149160 5.074223 0.000000 4.659656 3.913750 3.388733 2.182164 3.443881 2.166395 1.096629 5.330735 2.730760 5.631833 4.349844 2.522049 0.000000 3.360074 2.285092 3.360815 4.486561 3.122468 4.675399 5.094498 1.088330 5.641425 2.202281 3.089580 5.545409 6.188987 0.000000 6.215742 4.496598 4.821283 2.181853 3.289629 4.208087 2.865332 5.861042 1.106339 6.695250 3.540352 4.971637 2.778246 6.338924 0.000000 6.214884 4.493441 4.820916 2.181790 3.285589 4.210862 2.869656 5.856626 1.106405 6.692229 3.533896 4.975910 2.786478 6.333056 1.779561 0.000000 6.195857 4.072557 4.852147 2.182305 2.657769 4.669516 3.476216 5.255463 1.103560 6.342430 2.408515 5.637281 3.805488 5.485591 1.784080 1.784056 0.000000 2.118531 3.355679 3.252847 5.731258 4.751830 4.560203 5.632873 2.268651 7.190582 1.086867 5.259988 4.939691 6.640111 2.767650 7.773781 7.770601 7.407092 0.000000 3.4116282 1.0100976 0.7832061 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= 114 114 114 114 114 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= 2821 LenP2D= 10415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 6.02D-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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -422.233644357479 -422.270052254940 -0.036407897461 -422.352258184958 -0.082205930018 -422.126071360127 0.226186824831 -422.380503171395 -0.254431811268 -422.401119785010 -0.020616613615 -422.401557272177 -0.000437487167 -422.401563520271 -0.000006248094 -422.401565704283 -0.000002184011 -422.401550910424 0.000014793858 -422.401550875645 0.000000034779 -422.401550978548 -0.000000102903 -422.401550997400 -0.000000018851 -422.401551000892 -0.000000003492 -422.401551001059 -0.000000000168 -422.401551001082 -0.000000000022 -422.401551001086 -0.000000000004 -422.401551001 17 4.210318140713e+02 -1.949249169975e+03 6.229044984636e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24061099. IVT= 60578 IEndB= 60578 NGot= 4160749568 MDV= 4137660700 LenX= 4137660700 LenY= 4137646803 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. 2.03778935e-01 3.50586089e-01 1.84535645e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.018968790 -0.042934296 -0.000131837 0.017526014 0.014780190 0.000752565 0.024053140 -0.024733081 -0.000003997 0.004715512 0.019208585 -0.002566577 -0.001390091 0.002175553 0.000057863 -0.002065839 -0.004677880 0.000649611 -0.004915509 -0.018737120 0.000362125 -0.018494114 0.018689421 -0.000059531 0.006995987 0.002207803 -0.003063495 -0.020170367 0.027370888 -0.000064901 0.002820556 0.005780522 -0.000454370 -0.002522101 -0.006570465 -0.000140091 0.005034487 -0.002399778 -0.000387494 -0.001261281 0.004767045 0.000003452 0.006333252 0.001430243 0.005987869 0.005148237 -0.003988288 -0.000716033 0.001671089 0.005897398 -0.000247762 -0.004510183 0.001733258 0.000022603 0.042934296 0.011357175 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -422.410687947565 -422.410696041899 -0.000008094335 -422.410696035164 0.000000006736 -422.410696044642 -0.000000009479 -422.410696044927 -0.000000000284 -422.410696045044 -0.000000000117 -422.410696045044 0.000000000000 -422.410696045049 -0.000000000006 -422.410696045 8 4.203067767654e+02 -1.931260144239e+03 6.143955155507e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24059752. IVT= 60578 IEndB= 60578 NGot= 4160749568 MDV= 4137660700 LenX= 4137660700 LenY= 4137646803 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823250 -9.959083 -9.956818 -9.916826 -9.915638 -9.912201 -9.911200 -9.906780 -9.905982 -9.891963 -1.010151 -0.781643 -0.727826 -0.700577 -0.661205 -0.624533 -0.563835 -0.535285 -0.522450 -0.465800 -0.442294 -0.418080 -0.394746 -0.391941 -0.389582 -0.369719 -0.363423 -0.341254 -0.326755 -0.318407 -0.299212 -0.295687 -0.262257 -0.207730 -0.200059 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-0.70748 -2.49055 -0.89279 2.08603 -0.05523 0.71159 2.63490 -0.45600 -1.01554 -0.08743 -0.04539 -0.02801 0.05039 0.03522 0.00626 -0.00047 -0.05311 0.03194 -0.06910 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 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 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 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 1.13240 0.85926 0.95778 0.89467 1.02820 1.14794 1.23935 0.21148 0.30671 0.45958 1.17432 0.81400 0.75613 0.40536 0.92691 0.89646 0.80325 -0.09758 -0.19204 0.22902 1.17439 0.81389 0.76968 0.34644 0.75542 0.94972 0.84974 0.00174 -0.03442 0.20817 1.17442 0.81408 0.75733 0.38332 0.90085 0.90669 0.76333 -0.12255 -0.25186 0.21244 1.17436 0.81401 0.74723 0.57068 0.90372 0.93553 0.77969 0.16450 0.23950 0.25433 1.17434 0.81415 0.74998 0.53284 0.91031 0.94126 0.78011 0.03072 0.15370 0.24598 1.17439 0.81411 0.75048 0.55184 0.91894 0.91574 0.77335 0.12474 0.05740 0.25602 1.17432 0.81416 0.74734 0.52187 0.88385 0.94451 0.81175 0.02333 0.19180 0.26717 1.17420 0.81432 0.72297 0.73475 0.87847 0.92716 0.92455 0.15970 0.24987 0.22871 1.17450 0.81411 0.77635 0.46537 0.94956 0.74961 0.83135 0.12363 0.03707 0.24034 0.51575 0.23518 0.51181 0.23884 0.51547 0.25239 0.51029 0.22749 0.50819 0.26229 0.50815 0.26215 0.51160 0.26438 0.51086 0.22851 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C C C C C C C C C H H H H H H H H -0.237378 0.284183 0.165237 0.461955 -0.583550 -0.333375 -0.337004 -0.380102 -0.814709 -0.161892 0.249071 0.249346 0.232144 0.262216 0.229515 0.229700 0.224018 0.260625 0.00000 2.87409915e-01 4.12975088e-01 -1.64098711e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7305 1.0497 -0.0417 1.2795 -49.8084 -52.8994 -62.6629 -3.7117 0.2087 -0.4181 5.3152 2.2242 -7.5393 -3.7117 0.2087 -0.4181 -23.4854 -1.1658 -0.4796 0.0065 7.9282 -0.6063 -2.7552 -2.4134 -0.3441 -0.0895 -1255.4365 -404.3666 -75.5859 -37.5332 -0.5493 -17.1790 4.2068 -3.3208 9.3856 -307.7799 -257.0149 -100.4660 1.9231 0.0827 2.3946 0 -422.410696 2.962E-9 1.08E-5 3.9517151,1.6536067,-5.6053218,-2.7595735,0.1551816,-0.3108196 C01 [X(C9H8O1)] 0.2874099 0.4129751 -0.0164099 @ -0.000019320 0.000011325 0.000003022 -0.000037419 -0.000024418 -0.000003240 0.000021835 0.000034444 -0.000004427 -0.000011357 0.000003906 0.000003352 0.000023699 0.000009915 0.000006959 -0.000006715 -0.000015622 0.000000436 0.000006152 0.000002698 -0.000004108 0.000012781 0.000012136 -0.000000997 0.000000816 -0.000002929 0.000000912 0.000001615 -0.000011537 -0.000002632 0.000001139 -0.000005772 0.000001210 -0.000004640 0.000003611 -0.000001715 -0.000006401 -0.000004798 -0.000000126 0.000008307 0.000004167 0.000001183 0.000001617 -0.000009046 -0.000000824 0.000001434 -0.000000653 0.000002711 0.000004427 -0.000008461 -0.000001069 0.000002032 0.000001033 -0.000000648 124.09570000000001 AuxInfo=1/0/N:9,7,6,8,10,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:18OC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;s1s2;;s2s4;s3;s4s6;s2;s4;s1s8;s5;s6;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000033103 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C9H8O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:9,7,6,8,10,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:18OC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;s1s2;;s2s4;s3;s4s6;s2;s4;s1s8;s5;s6;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5865.inp" -scrdir="/scratch/" chk=000033103-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 000033103 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 12.0000000 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| 0.000059 0.000017 0.009800 0.002626 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.792598e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 474.1471647499 116 272 116 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 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 0 124.09570000000001 AuxInfo=1/0/N:9,7,6,8,10,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:18OC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;s1s2;;s2s4;s3;s4s6;s2;s4;s1s8;s5;s6;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.324879 0.000000 1.413700 1.424196 0.000000 4.199140 2.444789 2.797261 0.000000 3.651039 1.419135 2.446962 1.413167 0.000000 2.512704 2.491380 1.402113 2.489854 2.885011 0.000000 3.739691 2.817262 2.389420 1.431819 2.459584 1.410983 0.000000 2.313720 1.456196 2.302457 3.871221 2.657465 3.657072 4.236580 0.000000 5.719455 3.848272 4.317285 1.520551 2.552461 3.865049 2.550220 5.199801 0.000000 1.417509 2.277481 2.251987 4.644908 3.684682 3.619222 4.598107 1.379386 6.104677 0.000000 4.514879 2.190130 3.448189 2.179398 1.095780 3.980782 3.455448 3.009197 2.765879 4.261081 0.000000 2.822351 3.482422 2.184808 3.487300 3.978448 1.093456 2.195801 4.480584 4.745641 4.149160 5.074224 0.000000 4.659656 3.913750 3.388733 2.182164 3.443881 2.166395 1.096629 5.330734 2.730761 5.631832 4.349844 2.522049 0.000000 3.360074 2.285091 3.360815 4.486560 3.122467 4.675398 5.094498 1.088330 5.641425 2.202281 3.089579 5.545409 6.188987 0.000000 6.215742 4.496598 4.821283 2.181853 3.289629 4.208087 2.865332 5.861041 1.106339 6.695249 3.540351 4.971637 2.778246 6.338923 0.000000 6.214884 4.493441 4.820916 2.181790 3.285589 4.210862 2.869655 5.856625 1.106405 6.692228 3.533896 4.975911 2.786478 6.333055 1.779560 0.000000 6.195857 4.072558 4.852147 2.182306 2.657769 4.669517 3.476216 5.255463 1.103560 6.342430 2.408515 5.637281 3.805488 5.485591 1.784080 1.784056 0.000000 2.118531 3.355679 3.252847 5.731257 4.751829 4.560203 5.632873 2.268651 7.190583 1.086867 5.259988 4.939691 6.640110 2.767650 7.773781 7.770601 7.407092 0.000000 C9H8O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:9,7,6,8,10,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:18OC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;s1s2;;s2s4;s3;s4s6;s2;s4;s1s8;s5;s6;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 3.4116284 1.0100976 0.7832061 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= 2821 LenP2D= 10415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 6.02D-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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -422.259820881613 -422.290418204348 -0.030597322736 -422.362015288719 -0.071597084371 -422.171822633496 0.190192655223 -422.394283389581 -0.222460756086 -422.410199785334 -0.015916395753 -422.410705655378 -0.000505870043 -422.410721535360 -0.000015879982 -422.410722769221 -0.000001233861 -422.410705415535 0.000017353687 -422.410705369408 0.000000046127 -422.410705495124 -0.000000125716 -422.410705518913 -0.000000023789 -422.410705524874 -0.000000005961 -422.410705525046 -0.000000000171 -422.410705525076 -0.000000000031 -422.410705525089 -0.000000000013 -422.410705525 17 4.203067058508e+02 -1.931260023130e+03 6.143954470041e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24059712. IVT= 60538 IEndB= 60538 NGot= 402653184 MDV= 379564356 LenX= 379564356 LenY= 379550459 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= 402652884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24054939. 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= 4.97D-15 1.75D-09 XBig12= 3.34D+02 1.32D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.97D-15 1.75D-09 XBig12= 9.09D+01 1.54D+00. 54 vectors produced by pass 2 Test12= 4.97D-15 1.75D-09 XBig12= 8.00D-01 1.28D-01. 54 vectors produced by pass 3 Test12= 4.97D-15 1.75D-09 XBig12= 4.66D-04 2.78D-03. 37 vectors produced by pass 4 Test12= 4.97D-15 1.75D-09 XBig12= 3.20D-08 1.82D-05. 8 vectors produced by pass 5 Test12= 4.97D-15 1.75D-09 XBig12= 1.79D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 4.97D-15 1.75D-09 XBig12= 9.35D-16 6.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 263 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.719 5.469 98.970 0.004 0.000 44.642 278.684 1.497 213.045 -0.002 0.009 66.136 (Enter /mnt/data/applications/G09/g09/l716.exe) PT413.900S Tue May 2 22:32:18 2017 -18.82325 -9.95908 -9.95682 -9.91683 -9.91564 -9.91221 -9.91120 -9.90678 -9.90599 -9.89196 -1.01015 -0.78165 -0.72783 -0.70058 -0.66121 -0.62453 -0.56384 -0.53529 -0.52245 -0.46580 -0.44230 -0.41808 -0.39475 -0.39194 -0.38958 -0.36972 -0.36342 -0.34125 -0.32676 -0.31841 -0.29922 -0.29569 -0.26226 -0.20773 -0.20006 -0.05455 -0.02367 0.00729 0.07040 0.08816 0.10047 0.10821 0.11834 0.12325 0.14380 0.15108 0.15591 0.15868 0.17501 0.18060 0.19138 0.21455 0.24613 0.24738 0.25830 0.26343 0.27327 0.30712 0.30761 0.31498 0.33310 0.34245 0.34406 0.35636 0.36910 0.37872 0.38319 0.38629 0.38776 0.40622 0.41168 0.42885 0.43537 0.44239 0.47551 0.49460 0.51459 0.51863 0.57358 0.61537 0.63636 0.64882 0.67450 0.71152 0.74655 0.75115 0.78859 0.83054 0.87183 0.89178 0.94018 0.96085 0.97328 0.99765 1.01765 1.06090 1.06720 1.09933 1.11679 1.16868 1.17494 1.27741 1.30286 1.34100 1.42137 1.74593 22.27717 22.45779 22.52242 22.57113 22.61724 22.63795 22.69167 22.71130 22.78283 41.52142 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C C C C C C C C C H H H H H H H H -0.237378 0.284156 0.165262 0.461956 -0.583555 -0.333383 -0.337017 -0.380118 -0.814684 -0.161890 0.249080 0.249358 0.232154 0.262221 0.229513 0.229693 0.224012 0.260621 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.237378 0.284156 0.165262 0.461956 -0.334475 -0.084026 -0.104863 -0.117897 -0.131466 0.098731 0.00000 2.96550535e-01 -4.06794162e-01 5.21982954e-04 1.41719384e+02 5.46862185e+00 9.89697241e+01 3.91821539e-03 -4.05737506e-04 4.46416614e+01 -0.0011 -0.0010 -0.0008 4.5179 9.8680 12.6426 54.0286 142.3064 223.3109 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 53.9443 142.3060 223.3104 283.4184 331.1808 414.5772 423.3426 465.4340 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