Gaussian 09 GINC-KIMIK2064 CBGUSER 000139527 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 72.0642 0 1 AuxInfo=1/0/N:6,2,3,5,4,1/E:(2,3)/CRV:1.3,4.2,5.3/rA:16CCCC3C2C3HHHHHHHHHH/rB:s1;s1;s1;s4;s5;s1;s2;s2;s2;s3;s3;s3;s4;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16736.inp" -scrdir="/scratch/" chk=000139527.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000139527 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 3 3 3 4 4 5 6 6 2 3 4 7 8 9 10 11 12 13 5 14 6 15 16 1.5343 1.5343 1.5127 1.1202 1.0953 1.0958 1.095 1.0953 1.095 1.0958 1.3042 1.0913 1.2998 1.0825 1.0825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 8 8 9 1 1 1 11 11 12 1 1 5 5 5 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 6 6 6 3 4 7 4 7 7 8 9 10 9 10 10 11 12 13 12 13 13 5 14 14 15 16 16 111.2305 109.6846 108.3568 109.6839 108.3572 109.4907 111.8199 111.1179 111.189 107.3633 107.4391 107.7027 111.8201 111.1901 111.1193 107.4391 107.3618 107.7014 123.1602 115.5693 121.2705 123.2808 123.285 113.4341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 4 4 5 5 6 6 7 7 -1 -2 180.2108 estimate D2E/DX2|estimate D2E/DX2 179.9993 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 3 3 3 4 4 4 7 7 7 2 2 2 4 4 4 7 7 7 2 2 3 3 7 7 1 1 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 5 14 5 14 5 14 15 16 15 16 59.1239 179.0736 -60.9709 -62.394 57.5557 177.5112 178.1294 -61.9209 58.0345 -59.0871 61.0087 -179.0358 62.4312 -177.473 -57.5175 -178.0923 -57.9966 61.9589 -118.7832 61.2172 118.7749 -61.2247 -0.0042 179.9963 90.1211 -90.1193 -89.879 89.8806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 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= 1596 NPrTT= 7906 LenC2= 1570 LenP2D= 5938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 2.75D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00272 0.00302 0.00412 0.00470 0.02154 0.03024 0.03249 0.04271 0.04644 0.05476 0.05486 0.05549 0.05594 0.05768 0.08029 0.09226 0.15797 0.16000 0.16000 0.16001 0.16016 0.16105 0.16211 0.16752 0.16817 0.17837 0.20308 0.28955 0.29448 0.30939 0.31743 0.34116 0.34149 0.34207 0.34247 0.34398 0.34504 0.34962 0.35698 0.37182 0.66356 0.66788 RFO step: Lambda=-3.39127738D-08. 1 2 0.00089299 0.00000050 0.00000051 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 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 2.93085 2.93070 2.89088 2.09146 2.09181 2.08714 2.09031 2.09174 2.09032 2.08709 2.51524 2.08377 2.51627 2.07414 2.07417 1.93561 1.92418 1.89539 1.92458 1.89529 1.88766 1.93250 1.94043 1.93171 1.88404 1.88140 1.89184 1.93256 1.93111 1.94003 1.88219 1.88422 1.89186 2.18710 2.01807 2.07801 2.12240 2.12197 2.03881 3.13168 3.14233 1.07668 -3.11221 -1.00861 -1.06000 1.03430 3.13790 -3.12522 -1.03093 1.07268 -1.07526 1.01066 3.11362 1.06119 -3.13608 -1.03312 3.12658 -1.07069 1.03228 -2.08217 1.06135 2.05786 -1.08180 -0.01221 3.13131 1.57225 -1.56869 -1.57168 1.57056 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00003 0.00002 0.00004 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00005 0.00000 0.00004 0.00001 0.00001 0.00004 0.00001 0.00001 -0.00001 0.00004 0.00003 0.00002 0.00002 -0.00007 -0.00007 0.00009 -0.00006 0.00009 0.00003 0.00000 -0.00003 -0.00010 0.00005 0.00003 0.00006 0.00000 -0.00011 -0.00003 0.00003 0.00005 0.00006 0.00005 0.00008 -0.00013 -0.00010 -0.00010 0.00019 -0.00031 0.00000 0.00014 0.00018 0.00016 0.00031 0.00035 0.00034 0.00026 0.00030 0.00028 -0.00017 -0.00020 -0.00022 -0.00035 -0.00038 -0.00039 -0.00030 -0.00032 -0.00034 -0.00020 -0.00015 -0.00002 0.00002 -0.00011 -0.00007 0.00011 0.00002 0.00007 -0.00003 0.00001 0.00007 -0.00007 -0.00004 0.00002 0.00004 0.00002 0.00001 0.00002 0.00004 0.00001 0.00004 0.00002 0.00004 0.00004 0.00002 0.00004 -0.00003 0.00000 -0.00008 0.00005 0.00000 0.00009 -0.00002 -0.00002 -0.00002 -0.00004 0.00001 -0.00008 0.00005 0.00001 0.00000 0.00001 0.00015 -0.00006 -0.00008 0.00003 0.00001 -0.00003 0.00003 -0.00020 0.00004 0.00007 0.00007 -0.00001 0.00003 0.00003 -0.00007 -0.00003 -0.00003 -0.00019 -0.00023 -0.00023 -0.00013 -0.00016 -0.00017 -0.00012 -0.00015 -0.00016 -0.00088 -0.00233 -0.00093 -0.00239 -0.00086 -0.00231 -0.00059 -0.00080 0.00102 0.00082 -0.00001 0.00005 -0.00012 -0.00004 0.00006 0.00006 0.00003 0.00005 0.00003 0.00005 0.00000 0.00008 0.00004 0.00006 0.00006 -0.00005 -0.00003 0.00006 -0.00006 0.00000 0.00008 0.00000 0.00006 -0.00012 0.00003 0.00001 0.00002 0.00001 -0.00018 0.00002 0.00004 0.00005 0.00007 0.00020 0.00002 -0.00021 -0.00007 -0.00009 0.00016 -0.00028 -0.00020 0.00017 0.00025 0.00024 0.00031 0.00039 0.00037 0.00019 0.00027 0.00025 -0.00037 -0.00043 -0.00045 -0.00048 -0.00054 -0.00056 -0.00041 -0.00048 -0.00050 -0.00108 -0.00249 -0.00096 -0.00236 -0.00097 -0.00238 -0.00047 -0.00078 0.00109 0.00078 2.93084 2.93075 2.89076 2.09141 2.09187 2.08720 2.09033 2.09178 2.09036 2.08713 2.51524 2.08385 2.51631 2.07420 2.07423 1.93556 1.92415 1.89545 1.92452 1.89529 1.88774 1.93250 1.94049 1.93159 1.88407 1.88141 1.89185 1.93257 1.93092 1.94005 1.88223 1.88427 1.89193 2.18730 2.01809 2.07780 2.12233 2.12188 2.03896 3.13140 3.14213 1.07685 -3.11195 -1.00837 -1.05970 1.03468 3.13827 -3.12504 -1.03066 1.07293 -1.07563 1.01023 3.11317 1.06071 -3.13662 -1.03368 3.12617 -1.07116 1.03178 -2.08325 1.05886 2.05691 -1.08417 -0.01318 3.12893 1.57178 -1.56947 -1.57059 1.57134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000014 0.004554 0.000893 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.659435e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 3 3 3 4 4 5 6 6 2 3 4 7 8 9 10 11 12 13 5 14 6 15 16 1.5509 1.5509 1.5298 1.1068 1.1069 1.1045 1.1061 1.1069 1.1062 1.1044 1.331 1.1027 1.3316 1.0976 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 8 8 9 1 1 1 11 11 12 1 1 5 5 5 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 6 6 6 3 4 7 4 7 7 8 9 10 9 10 10 11 12 13 12 13 13 5 14 14 15 16 16 110.9023 110.2475 108.5979 110.2706 108.5921 108.1547 110.724 111.1786 110.6787 107.9476 107.7965 108.3943 110.7278 110.6442 111.1553 107.8416 107.9581 108.3958 125.3116 115.627 119.0613 121.6043 121.58 116.815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 4 5 6 7 -1 179.432 -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 3 3 3 4 4 4 7 7 7 2 2 2 4 4 4 7 7 7 2 2 3 3 7 7 1 1 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 5 14 5 14 5 14 15 16 15 61.689 -178.3165 -57.7889 -60.7336 59.2608 179.7884 -179.0622 -59.0677 61.4599 -61.6079 57.9065 178.3973 60.8014 -179.6842 -59.1934 179.1399 -61.3457 59.145 -119.2996 60.8109 117.9068 -61.9827 -0.6995 179.411 90.0835 -89.8796 -90.0505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 72.0642 AuxInfo=1/0/N:6,2,3,5,4,1/E:(2,3)/CRV:1.3,4.2,5.3/rA:16CCCC3C2C3HHHHHHHHHH/rB:s1;s1;s1;s4;s5;s1;s2;s2;s2;s3;s3;s3;s4;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 1.534305 0.000000 1.534307 2.532414 0.000000 1.512694 2.491168 2.491158 0.000000 2.479355 3.510136 3.510070 1.304151 0.000000 3.659222 4.670423 4.670335 2.603936 1.299790 0.000000 1.120204 2.165994 2.165999 2.161913 2.600045 3.499258 0.000000 2.191583 1.095298 2.796760 2.779842 3.962278 5.199447 3.096571 0.000000 2.183217 1.095819 3.491092 2.731013 3.458431 4.454725 2.521770 1.765468 0.000000 2.183453 1.094954 2.801648 3.453703 4.421454 5.527291 2.496969 1.765628 1.769026 0.000000 2.191589 2.796478 1.095302 2.780134 3.962574 5.199750 3.096573 2.614658 3.802683 3.159391 0.000000 2.183467 2.801964 1.094952 3.453691 4.421248 5.526976 2.496746 3.160307 3.811105 2.626425 1.765630 0.000000 2.183237 3.491101 1.095823 2.730722 3.458123 4.454437 2.522050 3.802736 4.338520 3.811027 1.765456 1.769012 0.000000 2.214536 2.817659 2.817704 1.091302 2.090282 3.303425 3.117853 2.665209 3.129167 3.839342 2.665605 3.839516 3.128784 0.000000 4.318062 5.079854 5.512468 3.323504 2.098895 1.082475 4.086373 5.638485 4.633278 5.928726 6.043860 6.316571 5.414489 3.980599 0.000000 4.318099 5.512566 5.079797 3.323548 2.098919 1.082455 4.086426 6.043615 5.414746 6.316863 5.638874 5.928350 4.633038 3.980651 1.809818 0.000000 7.0583675 1.9065745 1.6486434 -9.87764 -0.74495 -0.69591 -0.62730 -0.61535 -0.51843 -0.46966 -0.42049 -0.39338 -0.38792 -0.37187 -0.36238 -0.33645 -0.30967 -0.29803 -0.28629 -0.22746 -0.21608 -0.00937 -0.00185 0.10147 0.11140 0.11927 0.12826 0.13303 0.15253 0.17078 0.18719 0.19262 0.19670 0.19816 0.22504 0.23607 0.25434 0.25604 0.26615 0.28597 0.29222 0.31249 0.32197 0.33063 0.35301 0.36099 0.37058 0.41251 0.43853 0.43898 0.45311 0.47566 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-0.17902 0.97937 -0.36034 0.40418 -0.08112 -1.48157 0.51295 -0.02727 -0.32754 0.24644 -1.77357 -0.01571 0.09430 -1.20386 0.00299 0.34048 0.07658 1.44668 -0.05054 -0.12437 -0.05980 -0.96610 -0.53926 -0.18404 0.35269 -0.20271 -0.18057 0.08970 -0.33713 -0.00728 0.43453 -2.79712 1.33215 -1.18980 0.10113 0.47048 -0.06777 0.00791 0.05415 0.01633 -0.01759 0.03473 -0.00028 -0.00011 -0.00022 -0.00017 -0.00009 -0.00004 0.02127 0.06519 -0.08559 0.00036 0.05234 -0.10261 -0.13288 0.01149 -0.20159 0.03245 -0.06966 -0.00979 -0.01305 -0.02046 -0.00399 0.00076 0.11414 0.00018 -0.12309 -0.02033 -0.02994 0.00658 0.01521 -0.04009 -0.00176 -0.00200 -0.06726 -0.00672 0.02549 -0.02605 0.00927 0.02537 -0.03806 0.09814 -0.03621 -0.01902 -0.01136 0.05558 0.07715 0.01292 -0.03650 0.05465 0.06691 0.00873 0.04000 0.10921 0.01973 -0.01206 0.03379 -0.08122 0.00172 -0.13306 0.05232 0.32647 0.18194 0.03692 -0.16660 0.16703 0.11551 -0.05721 -0.23460 0.03969 -0.24148 -1.03792 -0.93108 -0.29066 0.02684 -0.25217 0.02226 -0.00119 0.00307 -0.00044 0.00184 -0.00070 0.00048 0.00029 0.00091 0.00149 0.00120 -0.00028 0.00031 0.01349 -0.03028 0.00099 0.02038 -0.05178 -0.06553 0.00579 -0.10855 0.01481 -0.04002 -0.01105 -0.00678 -0.01996 0.00059 0.00329 0.13744 -0.02348 -0.32165 -0.18639 -0.46490 0.10756 0.31980 -0.48002 -0.17543 -0.03683 -1.18532 -0.12847 0.29467 -0.39564 0.32215 0.27596 0.17831 0.97896 -0.36077 -0.40409 -0.08332 1.48246 0.51156 0.02414 -0.32717 0.24420 1.77400 -0.01569 0.12309 1.20126 0.00392 -0.34057 0.07709 -1.44687 -0.05033 -0.12455 -0.05993 -0.96578 -0.53931 0.18389 0.35292 -0.20264 -0.18074 0.09101 0.33642 0.00524 0.43380 2.79522 1.33749 1.18963 0.09980 0.47014 -0.06779 0.00791 -0.05415 0.01632 -0.01761 0.03470 1 C 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 H 1S 2S 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 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 1 C 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 H 1S|2S|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 1.17434 0.81417 0.73078 0.55431 0.85693 0.86130 0.89808 0.05052 0.02841 0.14790 1.17424 0.81431 0.72855 0.67615 0.90659 0.88760 0.92253 0.20506 0.16508 0.21996 1.17424 0.81431 0.72856 0.67611 0.90808 0.88888 0.91978 0.20793 0.16782 0.21434 1.17433 0.81414 0.74502 0.45698 0.90977 0.80987 0.92140 0.02424 0.26222 0.13708 1.17465 0.81381 0.78157 0.29078 0.96214 0.78279 0.77519 -0.03735 0.16075 0.13298 1.17427 0.81428 0.74094 0.55830 0.91487 0.94360 0.82923 0.15520 0.21982 0.28316 0.51100 0.27025 0.51469 0.27704 0.51435 0.25343 0.51525 0.26572 0.51469 0.27706 0.51525 0.26571 0.51435 0.25344 0.51126 0.24767 0.51218 0.25582 0.51219 0.25579 0.5199 -0.0167 0.1297 0.5361 -35.9589 -38.4615 -37.8542 0.0784 -1.3379 -0.0299 1.4659 -1.0366 -0.4293 0.0784 -1.3379 -0.0299 -22.2438 -0.9610 -4.2791 -7.4514 -0.6967 6.4074 0.3388 0.2583 1.3864 -0.6909 -731.8043 -217.7118 -89.2930 3.8417 -10.7975 3.2812 -4.3726 5.2030 -5.8165 -159.7923 -147.4314 -53.7723 -0.8088 -0.7520 0.6427 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:6,2,3,5,4,1/E:(2,3)/CRV:1.3,4.2,5.3/rA:16CCCC3C2C3HHHHHHHHHH/rB:s1;s1;s1;s4;s5;s1;s2;s2;s2;s3;s3;s3;s4;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 1.550940 0.000000 1.550859 2.554774 0.000000 1.529787 2.527423 2.527711 0.000000 2.542779 3.589721 3.580593 1.331009 0.000000 3.755657 4.785400 4.771111 2.662527 1.331550 0.000000 1.106752 2.173749 2.173603 2.149471 2.644243 3.585174 0.000000 2.201309 1.106938 2.824527 2.791077 4.006752 5.278051 3.100607 0.000000 2.205214 1.104469 3.522620 2.785119 3.552808 4.583070 2.520680 1.788471 0.000000 2.200133 1.106143 2.792112 3.493888 4.517639 5.665986 2.529587 1.788108 1.792883 0.000000 2.201256 2.823885 1.106899 2.792035 3.999123 5.265543 3.100498 2.642454 3.843313 3.160792 0.000000 2.199630 2.792493 1.106152 3.493818 4.509597 5.652824 2.528164 3.162874 3.805525 2.572983 1.788596 0.000000 2.204826 3.522443 1.104439 2.784587 3.536101 4.556693 2.520648 3.843332 4.379412 3.805672 1.788535 1.792883 0.000000 2.239496 2.857247 2.866718 1.102684 2.100794 3.344040 3.116934 2.673649 3.192245 3.877739 2.684908 3.885080 3.205526 0.000000 4.403178 5.180507 5.607720 3.370177 2.123562 1.097588 4.165451 5.701202 4.745446 6.062820 6.105843 6.433191 5.514752 4.009386 0.000000 4.401503 5.618337 5.159569 3.369463 2.123328 1.097604 4.169037 6.111628 5.539322 6.443043 5.678757 6.043140 4.711767 4.008413 1.869855 0.000000 6.9847390 1.8268855 1.5834434 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= 80 80 80 80 80 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 1596 NPrTT= 7906 LenC2= 1564 LenP2D= 5911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 2.75D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 80 80 80 80 80 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -234.055953010902 -234.117534755791 -0.061581744889 -234.225142101146 -0.107607345355 -234.228512623999 -0.003370522853 -234.233224320392 -0.004711696394 -234.233389983511 -0.000165663118 -234.233392775524 -0.000002792013 -234.233394923931 -0.000002148407 -234.233429829209 -0.000034905278 -234.233429987966 -0.000000158756 -234.233429982918 0.000000005048 -234.233429998510 -0.000000015591 -234.233429999606 -0.000000001097 -234.233429999650 -0.000000000043 -234.233429999650 0.000000000000 -234.233429999653 -0.000000000003 -234.233430000 16 2.331922238860e+02 -9.765877306025e+02 2.922100218906e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6192188. IVT= 38742 IEndB= 38742 NGot= 402653184 MDV= 397364023 LenX= 397364023 LenY= 397357182 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.04551700e-01 -6.57796015e-03 5.10182535e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.002075221 -0.000924982 0.009555622 0.001102829 0.004167363 0.002757876 0.001032579 -0.004647740 0.002015833 0.021361673 0.000024567 -0.003015503 0.001844517 0.000541648 -0.007201005 -0.030855811 -0.000545305 0.011901598 0.000364007 0.000663531 -0.008289594 0.001917334 -0.000634380 -0.007494406 -0.003511677 0.004726964 0.001513652 0.006076717 -0.000820733 0.004521880 0.001897134 0.001773761 -0.007340042 0.006050242 0.000042039 0.004600316 -0.003626160 -0.004804862 0.000777724 0.000156189 0.000556207 -0.006680920 -0.002802071 0.011216780 0.002080719 -0.003082721 -0.011334856 0.000296249 0.030855811 0.007166475 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -234.237491785553 -234.237498213129 -0.000006427576 -234.237498214663 -0.000000001534 -234.237498217757 -0.000000003094 -234.237498218514 -0.000000000757 -234.237498218639 -0.000000000125 -234.237498218641 -0.000000000002 -234.237498219 7 2.328366257042e+02 -9.700341603120e+02 2.891474977203e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6192188. IVT= 38742 IEndB= 38742 NGot= 402653184 MDV= 397364023 LenX= 397364023 LenY= 397357182 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= 3240 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 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 -9.916252 -9.911018 -9.907138 -9.901972 -9.882794 -9.882745 -0.737906 -0.690481 -0.623131 -0.612074 -0.518564 -0.465336 -0.413906 -0.390809 -0.387641 -0.368961 -0.359287 -0.335460 -0.310368 -0.298357 -0.286909 -0.225699 -0.215605 -0.017345 -0.008521 0.097691 0.107299 0.117626 0.126893 0.129755 0.149269 0.167309 0.178802 0.187359 0.189286 0.192333 0.220076 0.236686 0.249299 0.255931 0.265624 0.284942 0.293500 0.307294 0.317275 0.333008 0.336331 0.357429 0.366651 0.400491 0.427195 0.435563 0.437863 0.468854 0.506744 0.551005 0.571946 0.665958 0.826833 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0.52350 0.18269 -0.09838 0.19078 -1.00621 -0.09728 -0.57908 0.29160 -0.32711 0.24796 0.37721 0.81041 -0.22036 -0.33623 -0.07488 1.42616 -0.43524 -0.00286 -0.11976 0.43778 1.75003 -0.02695 0.12136 1.23615 -0.23794 -0.22145 0.11840 -1.48331 0.02316 -0.10283 0.04110 -0.55973 -1.03412 -0.17681 0.18533 -0.21131 0.15758 -0.07411 -0.29127 -0.00627 0.42296 2.59049 1.51314 1.27539 0.21597 0.42362 -0.06325 0.00527 0.05236 -0.02059 -0.00895 0.03420 1 C 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 H 1S 2S 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 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 1 C 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 H 1S|2S|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 1.17437 0.81417 0.73036 0.56479 0.84833 0.85439 0.90107 0.05403 0.03189 0.14843 1.17428 0.81434 0.72721 0.68638 0.89852 0.88142 0.91628 0.20174 0.16682 0.21805 1.17428 0.81434 0.72727 0.68608 0.90059 0.88197 0.91364 0.20523 0.16850 0.21249 1.17439 0.81417 0.74566 0.47148 0.89571 0.80196 0.91322 0.01701 0.26855 0.12960 1.17470 0.81388 0.78183 0.33410 0.94993 0.77292 0.76161 -0.04197 0.17492 0.14490 1.17433 0.81432 0.74141 0.57854 0.89921 0.93540 0.81643 0.15338 0.21342 0.28792 0.51581 0.26266 0.51020 0.28473 0.51086 0.26004 0.51074 0.27519 0.51020 0.28464 0.51074 0.27533 0.51088 0.26002 0.50697 0.26397 0.50573 0.26568 0.50572 0.26570 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C H H H H H H H H H H -0.121823 -0.685032 -0.684382 -0.231746 0.133170 -0.614363 0.221525 0.205076 0.229091 0.214067 0.205161 0.213932 0.229102 0.229061 0.228589 0.228572 0.00000 2.18534101e-01 -8.21002381e-03 5.88190369e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5555 -0.0209 0.1495 0.5756 -36.0391 -38.5553 -38.1265 0.0952 -1.2758 -0.0196 1.5345 -0.9817 -0.5529 0.0952 -1.2758 -0.0196 -20.9145 -1.0958 -4.6358 -7.6093 -0.8061 6.5650 0.9591 0.3243 1.5216 -0.7802 -767.2015 -220.8713 -89.5972 3.3965 -11.2852 2.9895 -4.1646 3.8322 -5.6632 -165.6505 -155.1098 -54.3451 -0.4625 -1.2655 0.4145 0 -234.2374982 9.971E-9 2.289E-5 1.1408741,-0.7298384,-0.4110357,0.0707713,-0.9485189,-0.0145858 C01 [X(C6H10)] 0.2185341 -0.00821 0.058819 @ 0.000006616 0.000008743 0.000066425 -0.000016729 -0.000010576 -0.000006363 -0.000019923 -0.000023403 -0.000027239 0.000030045 -0.000017851 0.000045381 0.000005007 -0.000000973 -0.000047463 0.000032060 0.000006832 0.000026118 -0.000003837 -0.000005451 -0.000024072 0.000012349 0.000002816 -0.000015801 -0.000006383 0.000015401 0.000025485 0.000014799 -0.000026344 0.000022913 0.000002939 0.000008843 -0.000032798 0.000011321 0.000013212 0.000008062 -0.000017870 -0.000018224 -0.000008183 -0.000005782 0.000036834 -0.000025991 -0.000020767 0.000038599 0.000005391 -0.000023844 -0.000028458 -0.000011865 72.0642 AuxInfo=1/0/N:6,2,3,5,4,1/E:(2,3)/CRV:1.3,4.2,5.3/rA:16CCCC3C2C3HHHHHHHHHH/rB:s1;s1;s1;s4;s5;s1;s2;s2;s2;s3;s3;s3;s4;s6;s6;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000139527 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 72.0642 0 1 AuxInfo=1/0/N:6,2,3,5,4,1/E:(2,3)/CRV:1.3,4.2,5.3/rA:16CCCC3C2C3HHHHHHHHHH/rB:s1;s1;s1;s4;s5;s1;s2;s2;s2;s3;s3;s3;s4;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17236.inp" -scrdir="/scratch/" chk=000139527-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 000139527 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 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 (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| 0.000134 0.000041 0.025472 0.008727 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.376920e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 213.8125347866 80 184 80 23 23 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:6,2,3,5,4,1/E:(2,3)/CRV:1.3,4.2,5.3/rA:16CCCC3C2C3HHHHHHHHHH/rB:s1;s1;s1;s4;s5;s1;s2;s2;s2;s3;s3;s3;s4;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 1.550940 0.000000 1.550859 2.554774 0.000000 1.529786 2.527423 2.527711 0.000000 2.542779 3.589721 3.580593 1.331010 0.000000 3.755657 4.785400 4.771112 2.662527 1.331550 0.000000 1.106752 2.173749 2.173603 2.149471 2.644243 3.585174 0.000000 2.201309 1.106939 2.824527 2.791077 4.006753 5.278051 3.100607 0.000000 2.205214 1.104469 3.522620 2.785120 3.552809 4.583070 2.520680 1.788472 0.000000 2.200134 1.106143 2.792112 3.493888 4.517639 5.665987 2.529587 1.788108 1.792883 0.000000 2.201256 2.823885 1.106899 2.792035 3.999124 5.265543 3.100499 2.642453 3.843314 3.160792 0.000000 2.199630 2.792493 1.106152 3.493818 4.509597 5.652825 2.528165 3.162874 3.805525 2.572984 1.788596 0.000000 2.204826 3.522442 1.104439 2.784587 3.536102 4.556694 2.520648 3.843332 4.379412 3.805671 1.788535 1.792883 0.000000 2.239496 2.857247 2.866718 1.102684 2.100794 3.344040 3.116935 2.673649 3.192246 3.877739 2.684908 3.885080 3.205527 0.000000 4.403177 5.180507 5.607720 3.370176 2.123562 1.097587 4.165450 5.701202 4.745446 6.062819 6.105842 6.433190 5.514752 4.009386 0.000000 4.401502 5.618336 5.159568 3.369462 2.123327 1.097604 4.169036 6.111627 5.539322 6.443042 5.678757 6.043140 4.711767 4.008412 1.869855 0.000000 C6H10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:6,2,3,5,4,1/E:(2,3)/CRV:1.3,4.2,5.3/rA:16CCCC3C2C3HHHHHHHHHH/rB:s1;s1;s1;s4;s5;s1;s2;s2;s2;s3;s3;s3;s4;s6;s6;/rC:;;;;;;;;;;;;;;;; 6.9847391 1.8268854 1.5834433 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= 1596 NPrTT= 7906 LenC2= 1564 LenP2D= 5911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 2.75D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 80 80 80 80 80 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -234.073314297930 -234.127866516372 -0.054552218442 -234.226780604265 -0.098914087893 -234.231523951261 -0.004743346996 -234.237303832566 -0.005779881305 -234.237481908994 -0.000178076428 -234.237482702209 -0.000000793216 -234.237485085274 -0.000002383065 -234.237476259234 0.000008826039 -234.237476382370 -0.000000123136 -234.237476374886 0.000000007484 -234.237476396684 -0.000000021798 -234.237476399231 -0.000000002546 -234.237476399285 -0.000000000055 -234.237476399289 -0.000000000003 -234.237476399289 0.000000000000 -234.237476399 16 2.328367211517e+02 -9.700343265222e+02 2.891475941847e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6192324. IVT= 38878 IEndB= 38878 NGot= 402653184 MDV= 397363887 LenX= 397363887 LenY= 397357046 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= 3240 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6182948. 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 2.57D-15 1.96D-09 XBig12= 1.66D+02 8.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.57D-15 1.96D-09 XBig12= 2.62D+01 1.16D+00. 48 vectors produced by pass 2 Test12= 2.57D-15 1.96D-09 XBig12= 9.87D-02 1.11D-01. 48 vectors produced by pass 3 Test12= 2.57D-15 1.96D-09 XBig12= 2.08D-05 1.22D-03. 19 vectors produced by pass 4 Test12= 2.57D-15 1.96D-09 XBig12= 8.82D-10 4.89D-06. 1 vectors produced by pass 5 Test12= 2.57D-15 1.96D-09 XBig12= 2.63D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 212 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.857 -0.108 51.968 9.314 -0.043 50.145 175.966 -0.349 72.991 28.952 -0.157 83.635 (Enter /mnt/data/applications/G09/g09/l716.exe) PT194S Mon Oct 2 23:13:26 2017 -9.91624 -9.91102 -9.90713 -9.90197 -9.88279 -9.88275 -0.73790 -0.69048 -0.62313 -0.61208 -0.51856 -0.46533 -0.41390 -0.39081 -0.38764 -0.36896 -0.35929 -0.33546 -0.31037 -0.29836 -0.28691 -0.22569 -0.21560 -0.01734 -0.00851 0.09769 0.10730 0.11762 0.12689 0.12976 0.14927 0.16731 0.17881 0.18736 0.18929 0.19233 0.22007 0.23669 0.24930 0.25594 0.26563 0.28494 0.29351 0.30730 0.31729 0.33301 0.33633 0.35744 0.36665 0.40050 0.42720 0.43557 0.43787 0.46886 0.50674 0.55102 0.57195 0.66598 0.82684 0.86022 0.89184 0.95257 0.96276 0.98283 1.04907 1.07227 1.08364 1.13062 1.13884 1.18271 1.18769 1.24767 1.28190 1.34461 22.34045 22.53425 22.62706 22.65103 22.66268 22.73597 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C H H H H H H H H H H -0.121813 -0.685045 -0.684413 -0.231564 0.133097 -0.614373 0.221533 0.205070 0.229089 0.214068 0.205164 0.213930 0.229108 0.228986 0.228591 0.228572 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 C C C C C C 0.099720 -0.036818 -0.036211 -0.002578 0.133097 -0.157210 0.00000 2.17979517e-01 1.69284076e-03 -6.17829635e-02 1.00857032e+02 -1.08201594e-01 5.19681952e+01 9.31411907e+00 -4.26286982e-02 5.01454534e+01 -29.8184 -15.8971 -10.9681 -0.0006 -0.0003 0.0004 49.1142 150.9810 198.8388 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 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 48.3527 150.9743 198.8337 234.7915 293.6102 316.3917 323.7398 404.7112 530.5466 608.2716 822.1254 870.8398 885.9693 913.3603 917.4650 951.2323 999.9722 1082.2741 1112.4895 1145.4832 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