Gaussian 09 GINC-KIMIK2076 CBGUSER 000037509 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 116.0737 0 1 AuxInfo=1/0/N:9,8,4,5,7,6,3,2,1/E:(3,4)/CRV:6.3,8.1/rA:23OO1CCCC3CCCHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s1;s6;s7;s4;s4;s4;s5;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14783.inp" -scrdir="/scratch/" chk=000037509.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 000037509 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 3 7 6 4 5 6 10 11 12 13 14 15 8 9 16 17 18 19 20 21 22 23 1.4209 1.4214 1.2325 1.529 1.5259 1.5335 1.0954 1.0968 1.0961 1.0951 1.0958 1.0962 1.51 1.5138 1.0944 1.0932 1.0925 1.0938 1.0922 1.0938 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 3 1 1 1 4 4 5 3 3 3 10 10 11 3 3 3 13 13 14 2 2 3 1 1 1 9 9 16 6 6 6 18 18 19 7 7 7 21 21 22 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 4 5 6 5 6 6 10 11 12 11 12 12 13 14 15 14 15 15 3 8 8 9 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 111.5521 108.3224 108.2449 108.7501 110.3783 111.1683 109.8994 113.5267 110.5608 111.3015 105.647 107.5452 107.9491 111.6975 111.4631 110.7186 108.2004 108.5082 106.0341 121.8764 120.1902 117.911 109.0087 111.9345 111.8842 108.0305 106.4431 109.3179 110.4706 109.3397 109.7705 108.0442 110.1746 109.0031 111.0526 110.6637 110.5689 108.795 108.7597 106.8808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 7 7 7 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 4 4 5 5 2 2 2 3 3 3 1 1 1 16 16 16 17 17 17 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 3 3 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 5 6 9 16 17 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 2 8 2 8 2 8 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 -60.9387 179.3655 60.0002 179.9978 -60.5531 62.5451 76.1821 -165.297 -45.3283 -165.4697 -46.9488 73.0199 -43.2469 75.274 -164.7573 -174.4756 -53.3009 64.4756 67.1288 -171.6966 -53.9201 -55.8373 65.3373 -176.8862 -120.8929 60.8253 -1.7195 179.9986 120.7804 -57.5014 136.4303 17.6521 -101.8767 -45.2577 -164.0359 76.4353 -179.7052 -58.7657 59.4637 58.4491 179.3886 -62.3819 -58.8605 62.079 -179.6915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 138 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3331 LenP2D= 11942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.14D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00235 0.00384 0.00447 0.00580 0.01101 0.01433 0.02802 0.04905 0.05536 0.05563 0.05580 0.05679 0.05734 0.05783 0.05798 0.05858 0.06104 0.07057 0.07398 0.08344 0.11002 0.13602 0.15491 0.15844 0.15948 0.16000 0.16002 0.16003 0.16009 0.16014 0.16125 0.16196 0.16296 0.16564 0.16958 0.18055 0.22006 0.24710 0.25249 0.27562 0.29408 0.29725 0.30487 0.31435 0.32165 0.34005 0.34062 0.34120 0.34138 0.34203 0.34218 0.34232 0.34254 0.34351 0.34395 0.34464 0.34517 0.34628 0.35604 0.41548 0.47986 0.90631 RFO step: Lambda=-1.21506838D-07. 1 2 3 0.00310862 0.00000627 0.00000000 0.00000551 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.81419 2.79190 2.38062 2.90989 2.91859 2.95185 2.08364 2.08415 2.08664 2.08680 2.08400 2.08579 2.87899 2.88920 2.10189 2.09520 2.08284 2.08195 2.09347 2.08885 2.08592 2.08611 2.01832 1.96122 1.80581 1.90204 1.94241 1.94314 1.90376 1.95656 1.92104 1.90841 1.86399 1.91017 1.90267 1.93551 1.93462 1.90208 1.90625 1.89870 1.88565 2.11360 2.12547 2.04389 1.86083 1.92687 1.92173 1.93660 1.93305 1.88523 1.94144 1.91835 1.90377 1.94110 1.87759 1.87976 1.92779 1.92494 1.93411 1.89365 1.89486 1.88738 -0.99786 -3.09492 1.16437 -3.04028 -0.93515 1.14494 1.21409 -2.99712 -0.90750 -3.05310 -0.98113 1.10850 -0.92511 1.14685 -3.04670 -3.06531 -0.94482 1.12823 1.10803 -3.05466 -0.98161 -1.04264 1.07786 -3.13228 -2.32882 0.83531 -0.15591 3.00822 1.99432 -1.12473 2.60572 0.44808 -1.60917 -0.55858 -2.71621 1.50972 -3.11410 -1.02094 1.06846 1.07020 -3.11983 -1.03042 -1.02343 1.06972 -3.12406 0.00011 0.00006 -0.00007 -0.00002 0.00000 -0.00006 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00004 -0.00003 0.00002 0.00002 0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00006 -0.00002 -0.00002 0.00008 -0.00008 0.00004 -0.00012 -0.00003 0.00001 -0.00003 -0.00007 0.00003 -0.00014 -0.00020 0.00005 0.00001 -0.00003 -0.00002 0.00005 -0.00002 -0.00005 -0.00004 -0.00024 0.00015 -0.00017 -0.00022 0.00006 0.00018 -0.00003 -0.00014 -0.00001 -0.00034 0.00026 0.00043 -0.00019 -0.00012 -0.00001 -0.00019 0.00015 0.00004 0.00015 -0.00005 0.00011 -0.00005 -0.00019 -0.00006 0.00022 0.00000 0.00021 -0.00017 -0.00011 0.00012 -0.00008 0.00012 0.00012 -0.00017 0.00001 -0.00006 -0.00025 0.00006 0.00003 0.00022 0.00017 0.00013 0.00035 -0.00236 -0.00250 -0.00262 0.00254 0.00277 0.00232 0.00245 0.00269 0.00223 0.00258 0.00281 0.00236 -0.00062 -0.00052 -0.00047 -0.00073 -0.00063 -0.00058 -0.00097 -0.00088 -0.00082 -0.00022 -0.00048 -0.00006 -0.00031 0.00011 -0.00014 0.00314 0.00299 0.00317 0.00340 0.00324 0.00342 -0.00074 -0.00070 -0.00062 -0.00055 -0.00051 -0.00043 -0.00047 -0.00043 -0.00035 0.00017 0.00006 -0.00002 -0.00003 0.00014 -0.00015 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00006 0.00019 -0.00003 -0.00006 -0.00003 0.00005 -0.00003 0.00002 0.00000 -0.00001 0.00017 -0.00006 0.00024 -0.00007 -0.00006 -0.00006 0.00002 0.00025 -0.00006 0.00005 -0.00013 -0.00003 -0.00009 0.00018 0.00003 0.00007 -0.00012 -0.00004 -0.00012 0.00003 -0.00001 -0.00003 0.00022 -0.00012 -0.00017 0.00001 -0.00003 0.00009 0.00016 -0.00003 -0.00011 -0.00018 0.00036 -0.00020 0.00015 0.00012 -0.00004 -0.00004 -0.00008 -0.00013 0.00018 0.00013 0.00002 -0.00188 -0.00181 -0.00189 0.00058 0.00053 0.00041 0.00080 0.00075 0.00063 0.00075 0.00070 0.00058 0.00018 0.00017 0.00008 0.00014 0.00013 0.00004 0.00023 0.00022 0.00013 -0.00013 0.00020 -0.00029 0.00004 -0.00038 -0.00005 0.00220 0.00235 0.00268 0.00187 0.00201 0.00234 -0.00067 -0.00054 -0.00065 -0.00066 -0.00053 -0.00064 -0.00075 -0.00063 -0.00073 0.00011 0.00003 -0.00004 0.00005 0.00006 -0.00010 -0.00011 -0.00002 0.00002 0.00000 -0.00005 0.00000 -0.00008 -0.00001 0.00002 -0.00005 -0.00006 0.00003 0.00002 0.00000 -0.00005 -0.00005 -0.00007 0.00009 0.00006 -0.00029 0.00000 0.00013 -0.00001 0.00011 -0.00007 -0.00029 0.00013 0.00041 -0.00028 0.00006 0.00001 -0.00012 0.00003 -0.00001 0.00003 -0.00002 0.00009 -0.00007 0.00003 -0.00018 0.00005 0.00001 0.00018 -0.00009 0.00005 0.00009 -0.00019 -0.00007 0.00048 -0.00038 0.00016 0.00006 -0.00029 0.00002 -0.00005 0.00010 0.00034 0.00026 0.00036 -0.00424 -0.00431 -0.00450 0.00311 0.00330 0.00273 0.00325 0.00343 0.00286 0.00333 0.00351 0.00294 -0.00044 -0.00035 -0.00039 -0.00059 -0.00050 -0.00054 -0.00074 -0.00066 -0.00069 -0.00036 -0.00028 -0.00035 -0.00027 -0.00027 -0.00019 0.00535 0.00533 0.00585 0.00526 0.00525 0.00577 -0.00141 -0.00124 -0.00126 -0.00121 -0.00104 -0.00106 -0.00122 -0.00105 -0.00108 2.81430 2.79193 2.38059 2.90994 2.91865 2.95175 2.08353 2.08413 2.08666 2.08680 2.08395 2.08578 2.87890 2.88919 2.10192 2.09515 2.08277 2.08198 2.09349 2.08885 2.08586 2.08605 2.01825 1.96131 1.80587 1.90176 1.94241 1.94327 1.90375 1.95667 1.92097 1.90812 1.86412 1.91057 1.90239 1.93556 1.93463 1.90196 1.90628 1.89869 1.88568 2.11358 2.12556 2.04382 1.86086 1.92669 1.92178 1.93660 1.93323 1.88515 1.94149 1.91843 1.90359 1.94104 1.87807 1.87938 1.92795 1.92500 1.93382 1.89367 1.89481 1.88748 -0.99752 -3.09466 1.16474 -3.04452 -0.93946 1.14043 1.21721 -2.99383 -0.90477 -3.04985 -0.97770 1.11136 -0.92179 1.15036 -3.04376 -3.06575 -0.94517 1.12784 1.10745 -3.05516 -0.98215 -1.04338 1.07720 -3.13297 -2.32918 0.83503 -0.15626 3.00794 1.99405 -1.12493 2.61106 0.45341 -1.60332 -0.55331 -2.71096 1.51549 -3.11551 -1.02218 1.06720 1.06900 -3.12087 -1.03148 -1.02466 1.06867 -3.12514 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000021 0.009966 0.003109 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.438082e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 3 7 6 4 5 6 10 11 12 13 14 15 8 9 16 17 18 19 20 21 22 23 1.4892 1.4774 1.2598 1.5398 1.5445 1.5621 1.1026 1.1029 1.1042 1.1043 1.1028 1.1038 1.5235 1.5289 1.1123 1.1087 1.1022 1.1017 1.1078 1.1054 1.1038 1.1039 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 3 1 1 1 4 4 5 3 3 3 10 10 11 3 3 3 13 13 14 2 2 3 1 1 1 9 9 16 6 6 6 18 18 19 7 7 7 21 21 22 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 4 5 6 5 6 6 10 11 12 11 12 12 13 14 15 14 15 15 3 8 8 9 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 115.6413 112.3695 103.4651 108.9791 111.2918 111.3336 109.0774 112.1027 110.0672 109.3439 106.7989 109.4445 109.015 110.8964 110.8456 108.9813 109.22 108.7876 108.04 121.1002 121.7803 117.1065 106.6175 110.4016 110.107 110.9588 110.7559 108.0159 111.2363 109.9131 109.0781 111.2171 107.5779 107.7024 110.454 110.2909 110.8164 108.4982 108.5677 108.1392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 7 7 7 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 4 4 5 5 2 2 2 3 3 3 1 1 1 16 16 16 17 17 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 3 3 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 4 5 6 9 16 17 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 2 8 2 8 2 8 18 19 20 18 19 20 21 22 23 21 22 23 21 22 -57.1734 -177.3259 66.7137 -174.1951 -53.5799 65.6 69.5625 -171.7226 -51.9957 -174.9296 -56.2147 63.5122 -53.0051 65.7098 -174.5632 -175.6294 -54.1339 64.6428 63.4857 -175.0189 -56.2421 -59.7387 61.7568 -179.4665 -133.4316 47.8597 -8.9331 172.3581 114.2663 -64.4424 149.2965 25.6731 -92.1985 -32.0041 -155.6275 86.5008 -178.4246 -58.4957 61.2184 61.3182 -178.7529 -59.0388 -58.6385 61.2905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,8,4,5,7,6,3,2,1/E:(3,4)/CRV:6.3,8.1/rA:23OO1CCCC3CCCHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s1;s6;s7;s4;s4;s4;s5;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.365571 0.000000 1.420892 2.422141 0.000000 2.392246 2.762894 1.529033 0.000000 2.388473 3.464234 1.525874 2.508204 0.000000 2.402357 1.232480 1.533489 2.526451 2.504547 0.000000 1.421377 3.396058 2.350119 2.804412 3.679559 2.805445 0.000000 3.019047 2.381378 2.607613 3.926428 3.065578 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13229 0.85941 0.93810 0.91952 1.01155 1.26881 1.17309 0.19813 0.39492 0.35522 1.13250 0.85916 0.97643 0.85051 0.99867 1.27008 1.11644 0.33001 0.40186 0.24122 1.17440 0.81390 0.75039 0.42368 0.75240 0.89286 0.90242 -0.05563 0.00319 0.00816 1.17418 0.81429 0.72472 0.69398 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,8,4,5,7,6,3,2,1/E:(3,4)/CRV:6.3,8.1/rA:23OO1CCCC3CCCHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s1;s6;s7;s4;s4;s4;s5;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.536916 0.000000 1.489205 2.461697 0.000000 2.516807 2.802383 1.539850 0.000000 2.382055 3.460267 1.544451 2.546295 0.000000 2.484114 1.259772 1.562054 2.561495 2.530292 0.000000 1.477410 3.814088 2.510906 3.018984 3.770631 3.058067 0.000000 2.961449 2.435090 2.632435 3.960368 3.144034 1.523493 3.549254 0.000000 2.410856 5.215387 3.796221 4.438758 4.766178 4.342798 1.528899 4.422813 0.000000 2.883668 2.730157 2.205585 1.102617 3.517259 2.781610 2.825362 4.197731 4.306189 0.000000 3.459562 2.773043 2.180120 1.102885 2.762592 2.851852 4.066536 4.312918 5.509303 1.770603 0.000000 2.706974 3.895459 2.171822 1.104203 2.811077 3.512956 3.244041 4.780802 4.454999 1.801564 1.796992 0.000000 3.370904 3.396022 2.195775 2.835248 1.104289 2.775906 4.657742 3.497253 5.778043 3.822210 2.601012 3.236214 0.000000 2.574044 3.896858 2.194015 3.506711 1.102805 2.791327 4.003576 2.823141 4.746727 4.370138 3.799943 3.789375 1.799286 0.000000 2.637355 4.377716 2.170836 2.747366 1.103751 3.489652 4.017330 4.149518 4.865621 3.789639 3.041744 2.557665 1.795220 1.785593 0.000000 2.136723 3.245527 2.743234 3.306365 4.138583 2.679278 1.112274 3.075751 2.188893 2.907810 4.214609 3.837401 4.879911 4.319629 4.630769 0.000000 2.130322 4.087258 2.827818 2.730941 4.148014 3.573733 1.108734 4.392300 2.183643 2.325699 3.802693 2.773871 4.948562 4.622536 4.229666 1.797015 0.000000 2.492626 3.283690 2.739802 4.186596 3.216967 2.179978 3.073426 1.102191 3.628110 4.443225 4.758522 4.818567 3.864464 2.710483 4.048364 2.785726 4.073071 0.000000 3.814849 2.604834 3.527737 4.679379 4.203245 2.162907 4.065227 1.101719 4.885629 4.703681 4.991090 5.587522 4.462902 3.918545 5.218484 3.323238 4.892637 1.818662 0.000000 3.614073 2.970981 3.098066 4.457779 3.076948 2.156755 4.473873 1.107815 5.300333 4.891374 4.621627 5.238374 3.210909 2.561861 4.128101 4.129715 5.294151 1.783138 1.784175 0.000000 3.387179 5.771356 4.658180 5.108502 5.768606 5.063254 2.177278 5.171962 1.105372 4.760904 6.182244 5.140562 6.739773 5.801834 5.881870 2.543428 2.521349 4.442597 5.456092 6.135372 0.000000 2.644381 5.888282 4.086272 4.628618 4.822671 4.949879 2.174038 5.112768 1.103819 4.652481 5.711498 4.383605 5.888226 4.830480 4.674236 3.104027 2.535107 4.281029 5.726238 5.868668 1.792901 0.000000 2.674936 5.356038 4.052593 5.004636 4.846540 4.371953 2.180770 4.067873 1.103920 4.976308 6.010496 5.136483 5.861894 4.578786 5.070039 2.533549 3.103884 3.115825 4.483951 4.878047 1.793766 1.787673 0.000000 1.9566593 1.1559259 1.0291247 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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3327 LenP2D= 11855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.68D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -424.738314034777 -424.837006453299 -0.098692418522 -424.937216310046 -0.100209856747 -424.358167202775 0.579049107271 -424.949300709417 -0.591133506642 -425.011866335023 -0.062565625606 -425.012109590121 -0.000243255098 -425.012164519894 -0.000054929772 -425.012169398662 -0.000004878768 -425.012366232840 -0.000196834178 -425.012366374891 -0.000000142051 -425.012366327611 0.000000047279 -425.012366399186 -0.000000071575 -425.012366402094 -0.000000002908 -425.012366402128 -0.000000000034 -425.012366402140 -0.000000000012 -425.012366402146 -0.000000000006 -425.012366402 17 4.235637281792e+02 -1.992542272703e+03 6.437274051455e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25708908. IVT= 61784 IEndB= 61784 NGot= 402653184 MDV= 377940670 LenX= 377940670 LenY= 377926305 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.73610544e-01 -1.39036455e-01 5.02375659e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017164856 -0.000741074 0.032453359 0.014057752 0.007478175 -0.037897572 0.019178054 -0.019285431 -0.014695484 0.011470504 -0.006942441 -0.012546323 -0.001644142 -0.000921767 0.009333206 0.003064993 0.001014543 0.024228109 -0.031262961 0.011307386 -0.009301439 -0.007149233 0.005689210 -0.002533937 -0.003087753 -0.000715382 0.010022988 0.000663851 0.004118647 -0.002445475 0.004475853 -0.002241843 -0.000949337 -0.003210327 -0.003675882 0.005278392 0.004952391 -0.000739026 -0.002862014 -0.000390605 0.004500019 0.004248221 -0.002813012 -0.005006964 -0.002341022 0.007895787 0.008014633 -0.004725925 0.004609605 -0.003468121 -0.009014172 -0.004481804 -0.002735606 0.008481815 0.003959781 0.003892313 -0.002354734 0.004178615 -0.001945021 0.007313912 -0.003328869 0.003383008 -0.004766170 -0.003227654 -0.005520837 -0.000066805 -0.000745968 0.004541459 0.005140408 0.037897572 0.010236543 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -425.025541606834 -425.025569545478 -0.000027938644 -425.025569099237 0.000000446241 -425.025569656141 -0.000000556904 -425.025569662576 -0.000000006435 -425.025569665291 -0.000000002715 -425.025569665389 -0.000000000098 -425.025569665397 -0.000000000008 -425.025569665 8 4.228937137751e+02 -1.970051987352e+03 6.329991253340e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25706798. IVT= 61784 IEndB= 61784 NGot= 402653184 MDV= 377940670 LenX= 377940670 LenY= 377926305 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= 7021 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 V V -18.763816 -18.760534 -9.990626 -9.965980 -9.943982 -9.897218 -9.893332 -9.888857 -9.885534 -0.957112 -0.928108 -0.729225 -0.674700 -0.668478 -0.626013 -0.563166 -0.547098 -0.473125 -0.436416 -0.425969 -0.409064 -0.405099 -0.382534 -0.367104 -0.364125 -0.356381 -0.343047 -0.335312 -0.326987 -0.323318 -0.316751 -0.309643 -0.303321 -0.267507 -0.225066 -0.191310 -0.073253 0.066508 0.074128 0.087251 0.100272 0.112107 0.117892 0.123559 0.127151 0.143684 0.149984 0.153927 0.164772 0.173220 0.174053 0.180781 0.184592 0.195642 0.202036 0.208859 0.220655 0.228607 0.248927 0.250150 0.267536 0.276110 0.293068 0.298803 0.324435 0.327766 0.336743 0.347141 0.366369 0.375258 0.398750 0.407263 0.423191 0.432397 0.468229 0.485126 0.496852 0.540502 0.568349 0.587889 0.666965 0.747748 0.762746 0.801272 0.851036 0.873858 0.882784 0.899143 0.917902 0.938145 0.986711 1.004507 1.039769 1.062351 1.072990 1.088347 1.092105 1.102761 1.116123 1.129984 1.146033 1.158582 1.203007 1.267984 1.279540 1.299559 1.333646 1.666132 1.746801 22.408535 22.508405 22.562198 22.617386 22.619905 22.646589 22.651837 41.531947 41.550284 29.117807 29.116916 15.956617 15.960371 15.959789 15.954627 15.955490 15.956629 15.955858 2.597606 2.490585 1.540785 1.514314 1.476196 1.377805 1.500202 1.501774 1.581377 1.402153 1.169608 1.033450 1.222421 1.178807 1.684790 1.075958 1.201217 1.169231 1.205365 1.312797 1.242343 1.398242 1.339136 1.667439 2.083937 2.214022 2.331193 2.097408 1.757359 1.383069 1.073514 1.170590 1.202060 1.340209 1.031228 1.158199 1.256314 1.148016 1.163161 1.311686 1.232596 1.208188 0.957564 1.177628 1.243996 1.367190 1.179918 1.365555 1.474251 1.415107 1.494203 1.109311 1.510950 1.521015 1.507469 1.435072 1.567859 2.062287 1.462746 2.252196 1.973370 1.627179 2.781707 2.132241 2.273155 1.879691 2.966774 2.131860 2.358889 1.850781 1.908523 2.307091 2.551552 2.652595 2.464267 2.910250 3.096591 2.904274 2.895083 2.788284 3.071556 2.965017 2.888521 2.714884 2.618060 2.577956 2.651736 2.626664 2.688028 2.606051 2.681239 2.716708 2.657373 2.719657 2.789003 2.700339 2.937294 2.934722 5.132451 5.246090 57.416699 57.403935 57.407882 57.380894 57.385557 57.389158 57.388679 105.844744 105.845220 4.228937137751D+02 PT991.600S Sat May 6 23:41:39 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C H H H H H H H H H H H H H H -0.251050 -0.176890 0.334233 -0.780361 -0.772820 0.129143 -0.241266 -0.786675 -0.698666 0.247469 0.231269 0.232122 0.224055 0.240375 0.240002 0.203068 0.211056 0.256895 0.251308 0.247836 0.208983 0.228142 0.221773 0.00000 -9.89722 -9.89333 -9.88886 -9.88553 -0.95711 -0.92811 -0.72923 -0.67470 -0.66848 -0.62601 -0.56317 -0.54710 -0.47313 -0.43642 -0.42597 -0.40906 -0.40510 -0.38253 -0.36710 -0.36412 -0.35638 -0.34305 -0.33531 -0.32699 -0.32332 -0.31675 -0.30964 -0.30332 -0.26751 -0.22507 -0.19131 -0.07325 0.06651 0.07413 0.08725 0.10027 0.11211 0.11789 0.12356 0.12715 0.14368 0.14998 0.15393 0.16477 0.17322 0.17405 0.18078 0.18459 0.19564 0.20204 0.20886 0.22066 0.22861 0.24893 0.25015 0.26754 0.27611 0.29307 0.29880 0.32444 0.32777 0.33674 0.34714 0.36637 0.37526 0.39875 0.40726 0.42319 0.43240 0.46823 0.48513 0.49685 0.54050 0.56835 0.58789 0.66697 0.74775 0.76275 0.80127 0.85104 0.87386 0.88278 0.89914 0.91790 0.93814 0.98671 1.00451 1.03977 1.06235 1.07299 1.08835 1.09211 1.10276 1.11612 1.12998 1.14603 1.15858 1.20301 1.26798 1.27954 1.29956 1.33365 1.66613 1.74680 22.40854 22.50840 22.56220 22.61739 22.61991 22.64659 22.65184 41.53195 41.55028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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|V|V -18.76382 -18.76053 -9.99063 -9.96598 -9.94398 -9.89722 -9.89333 -9.88886 -9.88553 -0.95711 -0.92811 -0.72923 -0.67470 -0.66848 -0.62601 -0.56317 -0.54710 -0.47313 -0.43642 -0.42597 -0.40906 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13243 0.85932 0.94412 0.93766 0.98626 1.26790 1.14317 0.22353 0.42074 0.37776 1.13255 0.85913 0.97894 0.85963 1.00921 1.27214 1.08195 0.31507 0.41582 0.26912 1.17453 0.81389 0.74822 0.47533 0.71931 0.87655 0.89591 -0.02103 0.03117 0.00178 1.17422 0.81432 0.72504 0.69890 0.93265 0.90274 0.88524 0.24046 0.20467 0.15066 1.17423 0.81425 0.72586 0.71121 0.91931 0.91127 0.88417 0.21114 0.21416 0.16590 1.17475 0.81381 0.79787 0.37796 0.71832 0.87396 0.82462 0.13079 0.08123 0.05295 1.17442 0.81423 0.74568 0.60744 0.84017 0.89342 0.84692 0.05655 0.14243 0.11276 1.17418 0.81429 0.72597 0.71166 0.93694 0.90297 0.90146 0.22151 0.20090 0.18943 1.17423 0.81434 0.72649 0.68306 0.87787 0.92775 0.90927 0.14653 0.22836 0.19301 0.51057 0.25516 0.50752 0.25781 0.50835 0.27002 0.50875 0.27408 0.51066 0.25005 0.50774 0.25632 0.51611 0.28630 0.51674 0.27581 0.50397 0.23292 0.50500 0.24627 0.50173 0.25330 0.50796 0.28581 0.50836 0.26172 0.50929 0.26863 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C H H H H H H H H H H H H H H -0.292894 -0.193569 0.284318 -0.728892 -0.731494 0.153740 -0.234020 -0.779304 -0.680920 0.234275 0.234673 0.221633 0.217171 0.239287 0.235932 0.197584 0.207446 0.263111 0.248726 0.244964 0.206234 0.229918 0.222079 0.00000 -5.22475053e-01 -1.10499584e-01 4.55455167e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3280 -0.2809 1.1577 1.7840 -57.7207 -54.3381 -58.3918 -3.8090 7.4358 3.0067 -0.9039 2.4788 -1.5749 -3.8090 7.4358 3.0067 -13.0030 4.1492 0.5323 0.5114 -2.6441 7.3202 -3.7220 0.0746 1.3198 4.9895 -960.9280 -493.4013 -356.1679 7.4675 31.5233 32.2113 -22.8323 16.3425 -17.6537 -244.9448 -228.2718 -147.7657 3.4217 5.2906 3.0889 0 -425.0255697 5.647E-9 3.255E-5 -0.6719943,1.842892,-1.1708977,-2.8318934,5.528363,2.2354055 C01 [X(C7H14O2)] -0.5224751 -0.1104996 0.4554552 @ -0.000023319 0.000094958 0.000095768 -0.000024739 -0.000017706 0.000065157 0.000110666 -0.000047903 -0.000067050 -0.000036452 0.000056965 -0.000001381 -0.000001718 -0.000008146 -0.000025493 -0.000011829 0.000000609 -0.000010343 -0.000043782 0.000004012 -0.000091839 -0.000021610 -0.000049284 0.000010740 -0.000008020 -0.000019553 -0.000035407 0.000039619 -0.000023013 0.000009911 -0.000000834 -0.000018464 0.000005897 0.000019202 -0.000005317 0.000004125 -0.000006250 -0.000003184 0.000020563 -0.000005265 -0.000010803 -0.000003849 0.000005592 0.000005929 0.000006478 -0.000012070 -0.000010962 0.000026987 0.000023324 0.000017523 0.000034091 0.000000763 0.000008365 -0.000016974 -0.000012717 -0.000002000 0.000016422 0.000014499 0.000015672 -0.000021961 0.000000209 0.000006605 0.000010428 -0.000005173 0.000016352 -0.000015606 -0.000000095 -0.000010654 -0.000016664 116.0737 AuxInfo=1/0/N:9,8,4,5,7,6,3,2,1/E:(3,4)/CRV:6.3,8.1/rA:23OO1CCCC3CCCHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s1;s6;s7;s4;s4;s4;s5;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000037509 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:9,8,4,5,7,6,3,2,1/E:(3,4)/CRV:6.3,8.1/rA:23OO1CCCC3CCCHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s1;s6;s7;s4;s4;s4;s5;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12193.inp" -scrdir="/scratch/" chk=000037509-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 000037509 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000044 0.029579 0.007087 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.252570e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 489.1335822289 118 272 118 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,8,4,5,7,6,3,2,1/E:(3,4)/CRV:6.3,8.1/rA:23OO1CCCC3CCCHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s1;s6;s7;s4;s4;s4;s5;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.536915 0.000000 1.489205 2.461697 0.000000 2.516806 2.802383 1.539849 0.000000 2.382055 3.460267 1.544451 2.546295 0.000000 2.484114 1.259772 1.562054 2.561495 2.530293 0.000000 1.477410 3.814088 2.510906 3.018983 3.770631 3.058066 0.000000 2.961449 2.435089 2.632435 3.960367 3.144033 1.523493 3.549253 0.000000 2.410856 5.215388 3.796221 4.438757 4.766178 4.342798 1.528899 4.422814 0.000000 2.883668 2.730157 2.205586 1.102617 3.517260 2.781610 2.825363 4.197731 4.306189 0.000000 3.459562 2.773043 2.180120 1.102885 2.762592 2.851852 4.066536 4.312918 5.509302 1.770602 0.000000 2.706974 3.895459 2.171822 1.104203 2.811077 3.512956 3.244041 4.780802 4.454999 1.801564 1.796992 0.000000 3.370904 3.396022 2.195775 2.835248 1.104289 2.775907 4.657742 3.497253 5.778043 3.822211 2.601012 3.236214 0.000000 2.574044 3.896858 2.194014 3.506711 1.102805 2.791327 4.003576 2.823140 4.746727 4.370138 3.799943 3.789376 1.799287 0.000000 2.637355 4.377717 2.170835 2.747366 1.103751 3.489653 4.017330 4.149518 4.865621 3.789639 3.041745 2.557665 1.795220 1.785593 0.000000 2.136723 3.245527 2.743234 3.306365 4.138583 2.679278 1.112274 3.075751 2.188893 2.907810 4.214608 3.837401 4.879911 4.319629 4.630769 0.000000 2.130322 4.087258 2.827818 2.730941 4.148014 3.573733 1.108734 4.392300 2.183643 2.325699 3.802692 2.773871 4.948562 4.622536 4.229666 1.797016 0.000000 2.492626 3.283690 2.739803 4.186596 3.216967 2.179978 3.073426 1.102191 3.628111 4.443226 4.758522 4.818567 3.864465 2.710482 4.048364 2.785727 4.073072 0.000000 3.814848 2.604834 3.527738 4.679379 4.203245 2.162907 4.065226 1.101720 4.885629 4.703681 4.991090 5.587521 4.462902 3.918545 5.218484 3.323238 4.892637 1.818661 0.000000 3.614072 2.970981 3.098065 4.457779 3.076948 2.156755 4.473872 1.107815 5.300333 4.891374 4.621627 5.238373 3.210909 2.561860 4.128101 4.129715 5.294151 1.783138 1.784176 0.000000 3.387179 5.771356 4.658181 5.108502 5.768606 5.063253 2.177278 5.171961 1.105372 4.760904 6.182244 5.140562 6.739773 5.801834 5.881870 2.543428 2.521350 4.442597 5.456092 6.135372 0.000000 2.644382 5.888282 4.086273 4.628618 4.822672 4.949879 2.174039 5.112768 1.103819 4.652482 5.711498 4.383606 5.888227 4.830481 4.674236 3.104028 2.535108 4.281029 5.726238 5.868668 1.792901 0.000000 2.674936 5.356038 4.052593 5.004635 4.846541 4.371953 2.180770 4.067874 1.103920 4.976309 6.010495 5.136483 5.861894 4.578786 5.070039 2.533549 3.103885 3.115826 4.483951 4.878046 1.793765 1.787673 0.000000 C7H14O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,8,4,5,7,6,3,2,1/E:(3,4)/CRV:6.3,8.1/rA:23OO1CCCC3CCCHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s1;s6;s7;s4;s4;s4;s5;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.9566594 1.1559259 1.0291247 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= 3403 NPrTT= 16884 LenC2= 3327 LenP2D= 11855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.68D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -424.758481660535 -424.851997765053 -0.093516104518 -424.933656385591 -0.081658620538 -424.425732396027 0.507923989564 -424.977912323488 -0.552179927460 -425.023667655257 -0.045755331769 -425.025425685849 -0.001758030592 -425.025488796191 -0.000063110341 -425.025496382989 -0.000007586799 -425.025522881859 -0.000026498870 -425.025522934545 -0.000000052686 -425.025522972551 -0.000000038006 -425.025523048054 -0.000000075503 -425.025523053768 -0.000000005714 -425.025523053804 -0.000000000036 -425.025523053816 -0.000000000012 -425.025523053812 0.000000000004 -425.025523054 17 4.228939387284e+02 -1.970052373860e+03 6.329993298490e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25706998. IVT= 61984 IEndB= 61984 NGot= 402653184 MDV= 377940470 LenX= 377940470 LenY= 377926105 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= 7021 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25708405. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.10D-15 1.39D-09 XBig12= 8.36D+01 3.73D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.10D-15 1.39D-09 XBig12= 1.87D+01 1.09D+00. 69 vectors produced by pass 2 Test12= 4.10D-15 1.39D-09 XBig12= 2.87D-02 1.92D-02. 69 vectors produced by pass 3 Test12= 4.10D-15 1.39D-09 XBig12= 5.63D-06 2.34D-04. 29 vectors produced by pass 4 Test12= 4.10D-15 1.39D-09 XBig12= 2.11D-10 1.46D-06. 3 vectors produced by pass 5 Test12= 4.10D-15 1.39D-09 XBig12= 7.64D-15 7.64D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 308 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.158 -1.909 79.889 -1.215 1.351 78.180 133.008 -0.700 117.552 -14.395 -0.913 139.161 (Enter /mnt/data/applications/G09/g09/l716.exe) PT595.100S Sat May 6 23:44:24 2017 -18.76380 -18.76053 -9.99062 -9.96597 -9.94398 -9.89721 -9.89333 -9.88885 -9.88553 -0.95711 -0.92810 -0.72922 -0.67470 -0.66848 -0.62601 -0.56317 -0.54710 -0.47312 -0.43641 -0.42596 -0.40906 -0.40509 -0.38253 -0.36710 -0.36412 -0.35638 -0.34305 -0.33531 -0.32699 -0.32332 -0.31675 -0.30964 -0.30332 -0.26750 -0.22506 -0.19131 -0.07325 0.06652 0.07414 0.08726 0.10028 0.11211 0.11790 0.12356 0.12716 0.14369 0.14999 0.15393 0.16478 0.17323 0.17406 0.18078 0.18459 0.19565 0.20204 0.20887 0.22066 0.22861 0.24894 0.25015 0.26756 0.27611 0.29307 0.29881 0.32445 0.32777 0.33675 0.34715 0.36638 0.37526 0.39878 0.40726 0.42322 0.43242 0.46824 0.48513 0.49687 0.54052 0.56836 0.58793 0.66699 0.74775 0.76275 0.80128 0.85104 0.87387 0.88279 0.89915 0.91792 0.93815 0.98671 1.00451 1.03977 1.06235 1.07299 1.08835 1.09211 1.10276 1.11613 1.12998 1.14603 1.15859 1.20301 1.26798 1.27954 1.29956 1.33365 1.66612 1.74680 22.40854 22.50841 22.56220 22.61739 22.61991 22.64659 22.65184 41.53196 41.55029 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C H H H H H H H H H H H H H H -0.292963 -0.193618 0.284339 -0.728858 -0.731419 0.153757 -0.233756 -0.779310 -0.680954 0.234251 0.234651 0.221620 0.217159 0.239269 0.235929 0.197518 0.207387 0.263114 0.248716 0.244954 0.206232 0.229906 0.222077 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.292963 -0.193618 0.284339 -0.038336 -0.039062 0.153757 0.171149 -0.022527 -0.022739 0.00000 -5.28030992e-01 -5.76191989e-02 4.58780191e-01 8.81580962e+01 -1.90869565e+00 7.98892931e+01 -1.21458377e+00 1.35135675e+00 7.81804735e+01 -23.0209 -10.5168 0.0007 0.0008 0.0010 12.1162 43.3515 57.5232 93.1101 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 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