Gaussian 09 GINC-KIMIK2102 CBGUSER 000145802 EM64L-G09RevD.01 21-Jul-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 92.0523 0 1 AuxInfo=1/0/N:4,5,7,3,6,2,1/E:(1,2)/CRV:3.3,5.3,6.1,7.1/rA:13O1O1CCCC3C3HHHHHH/rB:;;s3;s3s4;s1s3;s2s6;s3;s4;s4;s5;s5;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11208.inp" -scrdir="/scratch/" chk=000145802.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145802 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 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 1 2 3 3 3 3 4 4 4 5 5 6 7 6 7 4 5 6 8 5 9 10 11 12 7 13 1.2181 1.2185 1.497 1.4971 1.4789 1.0856 1.5005 1.0832 1.0832 1.0834 1.083 1.4948 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 6 3 3 5 5 9 3 3 4 4 11 1 1 3 2 2 6 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 6 8 6 8 8 9 10 9 10 10 11 12 11 12 12 3 7 7 6 13 13 118.8491 116.7754 118.8876 116.4173 114.9313 118.7882 117.7932 117.656 117.762 114.3653 117.7517 119.4344 117.689 117.4475 114.1555 123.9632 120.7691 115.2631 119.4081 124.7214 115.8705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 6 6 8 8 4 4 5 5 8 8 9 9 10 10 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 9 10 9 10 11 12 11 12 1 7 1 7 1 7 11 12 11 12 2 13 2 13 1.5644 -143.6958 146.3525 1.0923 143.833 -2.0435 -0.4262 -146.3028 -95.662 85.1173 -25.842 154.9373 118.9265 -60.2942 -143.363 -0.866 -0.0221 142.4749 0.0033 179.9913 179.2511 -0.761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 66 100 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 13 13 13 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= 1485 NPrTT= 7668 LenC2= 1449 LenP2D= 5637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 3.07D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00827 0.01908 0.02251 0.02754 0.03148 0.03445 0.03846 0.03870 0.06299 0.08141 0.10494 0.10912 0.15616 0.16159 0.16346 0.17331 0.22317 0.22715 0.25053 0.25366 0.28223 0.32742 0.33344 0.33950 0.35362 0.35548 0.35601 0.35637 0.35703 0.36638 0.95846 0.96587 RFO step: Lambda=-8.42656480D-07. 1 2 3 0.00366898 0.00001042 0.00000000 0.00000577 0.00000140 0.00000140 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2.38572 2.35819 2.94953 2.94980 2.80809 2.06785 2.85234 2.06717 2.06568 2.06586 2.06710 2.92719 2.11858 2.04905 2.04542 2.04954 2.04564 2.03826 2.00490 2.03283 2.05050 2.08298 2.02562 2.03299 2.00513 2.08270 2.05125 2.02516 2.15889 2.10924 2.01505 2.15854 2.12248 2.00217 -0.04010 -2.49257 2.52245 0.06998 2.49388 0.04170 -0.06992 -2.52211 -0.57233 2.57325 0.57968 -2.55793 -3.13726 0.00832 -2.60698 0.00012 0.00025 2.60734 -0.00326 3.13844 3.13447 -0.00702 -0.00040 -0.00039 -0.00013 -0.00010 0.00002 -0.00005 -0.00011 -0.00005 -0.00002 -0.00006 -0.00004 -0.00008 -0.00008 0.00004 -0.00003 0.00000 -0.00004 0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00006 -0.00012 0.00019 -0.00009 0.00006 0.00003 -0.00006 -0.00004 0.00000 0.00002 -0.00003 -0.00003 0.00000 0.00001 0.00004 -0.00006 0.00006 -0.00004 0.00000 -0.00010 0.00000 0.00001 -0.00001 0.00000 -0.00005 -0.00002 0.00004 0.00008 -0.00039 -0.00023 -0.00036 -0.00038 0.00026 -0.00010 -0.00039 -0.00008 -0.00005 -0.00005 -0.00006 -0.00045 -0.00016 0.00022 0.00002 -0.00023 -0.00044 0.00025 0.00012 0.00024 -0.00005 -0.00030 0.00005 0.00032 0.00068 -0.00018 0.00009 -0.00048 -0.00030 -0.00018 0.00048 -0.00014 0.00006 0.00008 -0.00028 -0.00085 0.00066 0.00010 -0.00005 -0.00056 0.00057 0.00007 -0.00568 -0.00841 -0.00570 -0.00843 -0.00654 -0.00927 0.00063 -0.00062 0.00005 -0.00120 -0.00146 -0.00164 0.00119 0.00100 -0.00012 -0.00021 -0.00018 -0.00023 -0.00009 -0.00002 0.00017 -0.00006 0.00000 -0.00010 -0.00006 0.00010 -0.00009 0.00024 0.00002 -0.00007 -0.00017 -0.00006 -0.00012 -0.00016 0.00052 0.00029 -0.00037 -0.00037 -0.00069 0.00028 0.00018 0.00027 -0.00002 -0.00029 0.00031 -0.00036 0.00029 0.00007 -0.00079 0.00022 -0.00046 0.00055 -0.00084 0.00011 -0.00030 0.00065 0.00223 0.00078 0.00246 0.00101 0.00188 0.00043 -0.00100 0.00054 -0.00025 0.00128 0.00061 0.00052 0.00202 0.00193 -0.00051 -0.00044 -0.00054 -0.00061 0.00017 -0.00013 -0.00022 -0.00014 -0.00005 -0.00015 -0.00012 -0.00034 -0.00025 0.00046 0.00004 -0.00029 -0.00061 0.00019 0.00000 0.00008 0.00047 -0.00002 -0.00032 -0.00006 -0.00001 0.00010 0.00027 -0.00020 -0.00032 -0.00047 0.00080 -0.00049 0.00035 0.00015 -0.00107 -0.00063 0.00020 0.00065 -0.00089 -0.00045 0.00027 0.00072 -0.00345 -0.00763 -0.00324 -0.00742 -0.00467 -0.00885 -0.00036 -0.00008 -0.00020 0.00008 -0.00085 -0.00112 0.00321 0.00293 2.38521 2.35775 2.94898 2.94919 2.80826 2.06772 2.85212 2.06703 2.06562 2.06571 2.06698 2.92685 2.11833 2.04951 2.04546 2.04925 2.04504 2.03845 2.00491 2.03291 2.05097 2.08296 2.02530 2.03294 2.00512 2.08280 2.05152 2.02495 2.15857 2.10877 2.01585 2.15804 2.12283 2.00231 -0.04117 -2.49320 2.52265 0.07062 2.49299 0.04125 -0.06965 -2.52139 -0.57578 2.56562 0.57644 -2.56535 3.14127 -0.00053 -2.60734 0.00004 0.00005 2.60742 -0.00411 3.13732 3.13768 -0.00409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000397 0.000093 0.009624 0.003670 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.413740e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 3 3 4 4 4 5 5 6 7 6 7 4 5 6 8 5 9 10 11 12 7 13 1.2625 1.2479 1.5608 1.561 1.486 1.0943 1.5094 1.0939 1.0931 1.0932 1.0939 1.549 1.1211 -DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 4 4 5 5 6 3 3 5 5 9 3 3 4 4 11 1 1 3 2 2 6 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 6 8 6 8 8 9 10 9 10 10 11 12 11 12 12 3 7 7 6 13 13 117.4017 117.1937 117.43 117.2068 116.7835 114.8726 116.4725 117.485 119.3459 116.0596 116.4819 114.8854 119.3298 117.5279 116.0331 123.6951 120.8506 115.4539 123.6751 121.6092 114.7157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 6 6 8 8 6 6 8 8 4 4 5 5 8 8 9 9 10 10 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 9 10 9 10 11 12 11 12 1 7 1 7 1 7 11 12 11 12 2 13 2 -2.2975 -142.8137 144.5256 4.0095 142.889 2.3891 -4.0062 -144.5061 -32.792 147.4363 33.2131 -146.5585 180.2485 0.4769 -149.3687 0.0068 0.0142 149.3896 -0.1869 179.8193 179.5918 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:4,5,7,3,6,2,1/E:(1,2)/CRV:3.3,5.3,6.1,7.1/rA:13O1O1CCCC3C3HHHHHH/rB:;;s3;s3s4;s1s3;s2s6;s3;s4;s4;s5;s5;s7;/rC:;;;;;;;;;;;;; 0.000000 2.716318 0.000000 2.384036 3.629967 0.000000 3.362332 4.466080 1.496953 0.000000 2.943606 4.865482 1.497115 1.500541 0.000000 1.218072 2.346921 1.478908 2.562114 2.562762 0.000000 2.362432 1.218533 2.511679 3.362383 3.849968 1.494804 0.000000 3.130624 3.997044 1.085645 2.209918 2.205950 2.172416 2.847041 0.000000 3.415826 4.323713 2.230694 1.083217 2.221236 2.754174 3.383279 3.108228 0.000000 4.372523 5.207537 2.219523 1.083183 2.222408 3.459952 4.042523 2.491189 1.820648 0.000000 3.834958 5.775065 2.219372 2.221753 1.083397 3.460837 4.713974 2.484644 3.098688 2.508512 0.000000 2.707668 5.002693 2.237813 2.218699 1.082998 2.766506 4.171459 3.110104 2.502563 3.094352 1.818492 0.000000 3.302012 2.055765 2.629462 3.269139 4.055844 2.209905 1.101230 2.695313 3.393489 3.670437 4.806753 4.605383 0.000000 6.4477476 1.7588321 1.4933144 -9.92627 -9.91481 -1.01752 -0.98830 -0.82823 -0.67586 -0.57402 -0.55734 -0.50412 -0.49215 -0.46223 -0.40823 -0.40553 -0.39748 -0.36610 -0.34888 -0.34111 -0.29478 -0.28864 -0.25079 -0.21218 -0.14492 -0.02264 0.07042 0.07652 0.08154 0.09870 0.11305 0.12968 0.15269 0.19941 0.20598 0.21782 0.23102 0.24617 0.26211 0.26462 0.26969 0.28822 0.29347 0.34432 0.36071 0.36291 0.37592 0.40356 0.42958 0.44415 0.47044 0.48017 0.52245 0.55916 0.57804 0.68315 0.70732 0.74619 0.76619 0.78509 0.83050 0.89684 0.90982 0.92260 0.94389 1.04361 1.09363 1.11517 1.18845 1.23539 1.26501 1.60042 1.65452 22.31624 22.48113 22.53831 22.60462 22.62823 41.48509 41.50924 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 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 -18.79710 -18.78400 -10.00321 -10.00301 -9.93206 -9.92627 -9.91481 -1.01752 -0.98830 -0.82823 -0.67586 -0.57402 -0.55734 -0.50412 -0.49215 -0.46223 -0.40823 -0.40553 -0.39748 -0.36610 -0.34888 -0.34111 -0.29478 -0.28864 -0.25079 -0.21218 -0.14492 -0.02264 0.07042 0.07652 0.08154 0.09870 0.11305 0.12968 0.15269 0.19941 0.20598 0.21782 0.23102 0.24617 0.26211 0.26462 0.26969 0.28822 0.29347 0.34432 0.36071 0.36291 0.37592 0.40356 0.42958 0.44415 0.47044 0.48017 0.52245 0.55916 0.57804 0.68315 0.70732 0.74619 0.76619 0.78509 0.83050 0.89684 0.90982 0.92260 0.94389 1.04361 1.09363 1.11517 1.18845 1.23539 1.26501 1.60042 1.65452 22.31624 22.48113 22.53831 22.60462 22.62823 41.48509 41.50924 -0.00004 0.58053 -0.00007 0.00003 0.00000 0.00000 0.00000 -0.07384 -0.09370 0.02046 0.03930 -0.00594 0.00304 -0.03355 -0.01695 0.00152 -0.01546 0.05191 -0.00451 0.02622 -0.00496 0.00558 0.00031 0.00281 -0.00273 -0.00079 -0.00007 0.00012 -0.01900 0.00184 0.00584 -0.00462 0.02170 0.00392 -0.00939 -0.03029 0.01238 0.01335 -0.02018 0.03153 -0.00179 0.00736 0.01122 0.00176 -0.01766 0.01455 0.00544 0.00202 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1.00281 2.97644 0.64146 0.53658 0.34012 0.00188 0.01238 0.08107 0.10128 0.09279 0.05961 -0.00011 -0.00003 0.00002 -0.00027 -0.00013 -0.00025 -0.00028 -0.00029 0.00217 0.00177 0.04361 -0.02922 -0.00743 0.13833 -0.08837 0.04389 0.08157 0.00104 -0.08144 0.04896 0.06036 -0.01417 0.21135 0.08287 0.01427 -0.00778 0.01612 0.00162 -0.00844 -0.02500 -0.04759 -0.03747 -0.03181 0.06085 -0.06612 0.01051 0.09599 -0.04677 0.07753 0.01623 -0.03262 0.01236 0.06034 0.08060 0.01237 0.05513 -0.02719 -0.02084 0.02146 -0.00373 -0.04987 0.04729 -0.11017 -0.02825 0.00654 -0.06063 0.04544 -0.12568 -0.20737 -0.00926 -0.01724 -0.08258 0.04492 0.02240 0.17516 0.11434 0.14792 -0.16167 0.52210 0.13644 0.87889 -0.50157 0.69241 0.65308 0.08098 0.05857 0.02644 -0.01377 -0.00670 -0.00456 -0.00357 0.00316 -0.00256 0.00041 -0.00013 0.00205 0.00006 0.00066 0.00100 0.00237 -0.01139 0.00871 0.00215 -0.00599 0.00539 0.05608 -0.02505 0.00300 0.04368 0.03277 -0.08195 0.00136 0.02035 -0.01040 0.09972 0.05552 0.02778 -0.00629 0.04469 -0.04098 0.00924 -0.46368 -0.44343 -0.17908 -0.51637 0.56718 -0.51798 0.01640 0.13021 -0.51978 1.49527 0.60742 -0.58367 0.19549 1.41913 1.01951 1.12164 1.08166 -0.60609 -0.02948 0.48695 -0.10862 0.44899 -0.18423 0.15333 -0.43430 0.67548 0.79202 0.52738 -0.69814 -1.00729 0.50646 -0.33356 0.19564 -0.03110 1.22964 -0.98689 -0.39652 -0.20961 0.52316 -0.75058 -0.65342 -1.70351 0.53863 -2.43796 -1.27290 -0.39774 -0.37596 -0.12326 0.05115 -0.00016 0.02610 0.06076 -0.04121 0.01578 -0.00024 0.00003 -0.00036 -0.00021 -0.00035 -0.00010 -0.00027 0.02362 -0.01813 0.00848 0.08546 0.08246 0.06201 0.13812 0.17340 0.00690 0.01062 0.02505 -0.07320 0.05693 -0.00238 0.01021 -0.02618 0.03940 -0.08944 -0.13346 0.00089 -0.00188 0.01643 0.01768 0.00590 -0.01789 0.08316 0.05628 0.08903 -0.00207 -0.04123 -0.04692 -0.07038 0.10186 0.08567 0.04995 0.02339 -0.01104 0.04090 -0.03066 0.04059 0.01539 0.18508 -0.02184 0.01378 -0.01227 0.07921 -0.09775 -0.05953 0.10784 -0.02960 -0.01138 0.03382 -0.19244 0.06115 0.09289 -0.00857 0.04159 -0.20815 0.38329 -0.34682 -0.16991 -0.81835 0.65407 0.82590 -0.10495 -0.15621 0.21475 0.29261 0.03199 0.00177 -0.00468 -0.00876 0.00398 0.01638 -0.01140 0.00114 -0.00026 0.00005 0.00154 0.00156 0.00050 0.00083 -0.01405 0.01767 0.00091 0.01638 0.02933 0.01328 0.04757 0.04866 0.00747 0.02891 0.02056 -0.11709 0.08874 -0.00882 0.02073 -0.02129 0.06195 -0.16046 -0.25003 -0.02116 0.03260 0.19234 0.40360 0.07620 -0.29116 0.45230 0.56291 0.93304 -0.08428 -0.11292 -0.23215 -0.67649 1.12364 0.13384 -0.03753 0.37939 -0.33165 0.92439 -1.71329 -0.10555 0.37125 1.56939 -1.07794 0.01928 0.17129 1.25614 0.03631 0.35000 0.63527 0.13027 -0.52227 0.11252 -1.53626 0.13915 -1.05264 -0.93379 -0.18703 0.85588 -1.52844 0.78747 0.42453 2.01003 -1.54438 -1.80505 0.23668 0.21201 -0.68074 -1.53254 -0.07981 -0.00051 0.06205 0.03070 -0.05056 -0.09080 0.10372 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13252 0.85913 0.98442 0.83764 1.34480 1.09224 0.94104 0.41939 0.19991 0.30651 1.13256 0.85909 0.98743 0.84192 1.13190 1.31925 0.91341 0.22636 0.39825 0.30681 1.17411 0.81423 0.73720 0.50459 0.86603 0.93692 0.91173 0.01990 0.13184 0.16520 1.17419 0.81438 0.73863 0.57667 0.89492 0.89469 0.91209 0.18556 0.12971 0.18305 1.17416 0.81441 0.73593 0.57761 0.89347 0.88476 0.93210 0.15199 0.10844 0.22271 1.17454 0.81380 0.79989 0.32658 0.94145 0.86961 0.70105 0.05051 0.03440 0.15583 1.17459 0.81391 0.80764 0.45721 0.87519 0.95866 0.68351 0.05339 0.15977 0.14825 0.51473 0.20811 0.51614 0.23338 0.51724 0.22429 0.51722 0.22969 0.51348 0.22063 0.51709 0.29241 3.6289 3.0255 -1.2136 4.8781 -46.9295 -42.7234 -37.9279 -1.2266 0.9651 -0.1928 -4.4025 -0.1965 4.5991 -1.2266 0.9651 -0.1928 17.3458 2.7840 0.1209 -1.3293 -1.9035 -7.4835 -4.6080 -0.5897 -0.8166 -1.4552 -789.0312 -204.7479 -73.4177 8.3502 -8.3020 -2.6718 0.2105 -1.9741 0.7221 -146.9058 -129.3020 -45.1996 -1.7266 3.1395 0.2988 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:4,5,7,3,6,2,1/E:(1,2)/CRV:3.3,5.3,6.1,7.1/rA:13O1O1CCCC3C3HHHHHH/rB:;;s3;s3s4;s1s3;s2s6;s3;s4;s4;s5;s5;s7;/rC:;;;;;;;;;;;;; 0.000000 2.888697 0.000000 2.425582 3.735973 0.000000 3.002259 4.995399 1.560824 0.000000 3.004887 4.990004 1.560966 1.509395 0.000000 1.262467 2.469880 1.485976 2.603678 2.604192 0.000000 2.449259 1.247902 2.566336 3.921783 3.918058 1.549003 0.000000 3.359930 3.926054 1.094258 2.279173 2.279454 2.207029 2.678247 0.000000 2.690847 5.029592 2.251454 1.093899 2.235830 2.724863 4.137012 3.140215 0.000000 4.034711 5.751262 2.269835 1.093109 2.256183 3.495485 4.617724 2.549092 1.855291 0.000000 4.038254 5.743525 2.270152 2.256083 1.093207 3.496361 4.612574 2.549661 3.153242 2.580599 0.000000 2.696123 5.020700 2.251708 2.236291 1.093864 2.725866 4.131141 3.140472 2.519810 3.153682 1.855075 0.000000 3.394472 2.068978 2.676023 4.113883 4.110363 2.260196 1.121106 2.314691 4.563969 4.593736 4.588591 4.558591 0.000000 6.9852075 1.5429504 1.4060195 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= 81 81 81 81 81 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1485 NPrTT= 7668 LenC2= 1444 LenP2D= 5587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 3.84D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 81 81 81 81 81 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -343.896339515185 -343.942196382266 -0.045856867081 -344.020752043631 -0.078555661364 -343.800845309589 0.219906734042 -344.042879950590 -0.242034641002 -344.061950557254 -0.019070606664 -344.062024370996 -0.000073813742 -344.062049367969 -0.000024996973 -344.062053282410 -0.000003914440 -344.062086004216 -0.000032721807 -344.062085992250 0.000000011966 -344.062086035498 -0.000000043248 -344.062086047069 -0.000000011571 -344.062086049450 -0.000000002380 -344.062086049464 -0.000000000014 -344.062086049470 -0.000000000006 -344.062086049469 0.000000000001 -344.062086049 17 3.431285175932e+02 -1.365251370917e+03 3.978051007821e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734718. IVT= 39896 IEndB= 39896 NGot= 2818572288 MDV= 2812740487 LenX= 2812740487 LenY= 2812733322 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42773372e+00 1.19031711e+00 -4.77480810e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 6 6 6 6 6 1 1 1 1 1 1 -0.008991552 -0.056366058 0.020304015 -0.051462417 -0.002587664 0.011079645 -0.009469667 -0.008942318 -0.017295664 0.012861142 0.024289395 0.017681221 0.017118068 -0.015266585 -0.000948095 0.021851502 0.031231045 -0.018733484 0.019231607 0.009677430 -0.006967435 -0.002439783 0.005640643 -0.006497041 -0.002679383 0.001254685 0.007160305 0.002388801 0.007376424 -0.000723632 0.005393112 -0.001020595 -0.003768090 -0.003750372 -0.006851882 0.001745052 -0.000051058 0.011565481 -0.003036794 0.056366058 0.017006583 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -344.078901569282 -344.079115859140 -0.000214289858 -344.079115215362 0.000000643778 -344.079116763276 -0.000001547914 -344.079116965885 -0.000000202609 -344.079161778173 -0.000044812289 -344.079161795887 -0.000000017714 -344.079161787486 0.000000008401 -344.079161809087 -0.000000021600 -344.079161809249 -0.000000000162 -344.079161809288 -0.000000000039 -344.079161809298 -0.000000000009 -344.079161809299 -0.000000000001 -344.079161809 13 3.424982091147e+02 -1.350697617091e+03 3.909642339033e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734718. IVT= 39896 IEndB= 39896 NGot= 2818572288 MDV= 2812740487 LenX= 2812740487 LenY= 2812733322 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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1.36380 1.28662 0.02372 0.48253 -0.80736 -0.02367 1.12586 -0.01262 0.94152 -0.40852 -0.17873 0.01910 -0.77305 0.05079 1.41496 -0.71590 1.01222 -1.50078 0.57643 0.45537 0.05085 -1.56140 0.25142 2.17860 -0.09964 -0.01058 1.67607 0.89664 -1.42753 -0.07053 0.00251 0.08160 -0.00004 -0.04776 -0.10858 0.06627 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13258 0.85909 0.98355 0.86015 1.34713 0.98755 1.01705 0.44815 0.28680 0.25721 1.13262 0.85904 0.98977 0.85779 1.11854 1.05524 1.16600 0.23479 0.34583 0.37415 1.17423 0.81422 0.73443 0.56408 0.83439 0.91185 0.91414 0.01306 0.18208 0.18580 1.17428 0.81436 0.74136 0.59584 0.85721 0.90820 0.89620 0.15941 0.15523 0.15207 1.17428 0.81436 0.74140 0.59592 0.85056 0.89122 0.91957 0.15335 0.13475 0.17874 1.17466 0.81392 0.79775 0.34620 0.92648 0.74598 0.78821 0.03152 0.10582 0.07156 1.17470 0.81393 0.80545 0.48202 0.86787 0.76138 0.83299 0.06061 0.15609 0.15679 0.51383 0.24032 0.50820 0.22049 0.51228 0.23517 0.51224 0.23515 0.50825 0.22063 0.51031 0.31963 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C H H H H H H -0.179259 -0.133758 -0.328283 -0.454150 -0.454147 0.197904 -0.111830 0.245854 0.271314 0.252558 0.252614 0.271117 0.170065 0.00000 1.59310150e+00 8.99310057e-01 -9.76512279e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0493 2.2858 -2.4820 5.2709 -46.7935 -39.6936 -41.0619 -0.8883 1.2436 1.1548 -4.2772 2.8227 1.4544 -0.8883 1.2436 1.1548 23.2295 -13.5576 -13.7900 -2.0749 -0.6434 -6.8463 -2.2185 0.3355 -6.5755 -0.4661 -891.0031 -125.9544 -145.0921 3.0456 -45.7247 -7.6222 13.5841 -22.1882 16.9848 -141.7989 -151.1015 -46.7776 9.3670 -6.1619 -3.7729 0 -344.0791618 2.061E-9 1.549E-4 -3.1799757,2.0986291,1.0813466,-0.6604638,0.9246208,0.8585414 C01 [X(C5H6O2)] 1.5931015 0.8993101 -0.9765123 @ -0.000009046 0.000319036 -0.000257029 0.000384243 0.000075115 -0.000054458 0.000153403 0.000149605 0.000311172 -0.000084372 -0.000139945 -0.000138902 -0.000043857 0.000117024 0.000006328 -0.000064860 -0.000453622 -0.000060978 -0.000367417 0.000055914 0.000161054 0.000054242 -0.000089423 -0.000008857 0.000010117 0.000055936 -0.000040471 0.000004777 -0.000029828 0.000008062 -0.000047772 -0.000019319 0.000040622 0.000003520 0.000035481 -0.000007638 0.000007023 -0.000075975 0.000041095 92.0523 AuxInfo=1/0/N:4,5,7,3,6,2,1/E:(1,2)/CRV:3.3,5.3,6.1,7.1/rA:13O1O1CCCC3C3HHHHHH/rB:;;s3;s3s4;s1s3;s2s6;s3;s4;s4;s5;s5;s7;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000145802 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 92.0523 0 1 AuxInfo=1/0/N:4,5,7,3,6,2,1/E:(1,2)/CRV:3.3,5.3,6.1,7.1/rA:13O1O1CCCC3C3HHHHHH/rB:;;s3;s3s4;s1s3;s2s6;s3;s4;s4;s5;s5;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9895.inp" -scrdir="/scratch/" chk=000145802-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000145802 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 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| 0.000467 0.000152 0.011865 0.004774 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.512479e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 273.1560161373 82 192 82 26 26 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:4,5,7,3,6,2,1/E:(1,2)/CRV:3.3,5.3,6.1,7.1/rA:13O1O1CCCC3C3HHHHHH/rB:;;s3;s3s4;s1s3;s2s6;s3;s4;s4;s5;s5;s7;/rC:;;;;;;;;;;;;; 0.000000 2.888697 0.000000 2.425582 3.735973 0.000000 3.002259 4.995399 1.560824 0.000000 3.004887 4.990003 1.560966 1.509396 0.000000 1.262468 2.469880 1.485975 2.603678 2.604192 0.000000 2.449259 1.247903 2.566336 3.921782 3.918057 1.549003 0.000000 3.359930 3.926055 1.094258 2.279173 2.279454 2.207028 2.678247 0.000000 2.690847 5.029592 2.251453 1.093899 2.235830 2.724862 4.137011 3.140214 0.000000 4.034710 5.751262 2.269835 1.093109 2.256183 3.495485 4.617724 2.549091 1.855291 0.000000 4.038254 5.743524 2.270152 2.256084 1.093207 3.496361 4.612574 2.549661 3.153243 2.580599 0.000000 2.696123 5.020700 2.251708 2.236291 1.093863 2.725866 4.131141 3.140472 2.519810 3.153682 1.855075 0.000000 3.394472 2.068977 2.676024 4.113883 4.110363 2.260196 1.121106 2.314691 4.563968 4.593736 4.588591 4.558592 0.000000 C5H6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:4,5,7,3,6,2,1/E:(1,2)/CRV:3.3,5.3,6.1,7.1/rA:13O1O1CCCC3C3HHHHHH/rB:;;s3;s3s4;s1s3;s2s6;s3;s4;s4;s5;s5;s7;/rC:;;;;;;;;;;;;; 6.9852074 1.5429505 1.4060197 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= 1485 NPrTT= 7668 LenC2= 1444 LenP2D= 5587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 3.84D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 81 81 81 81 81 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -343.913939281153 -343.948336069325 -0.034396788172 -344.031665470636 -0.083329401311 -343.760165674588 0.271499796048 -344.056447356221 -0.296281681633 -344.077294773419 -0.020847417198 -344.079064855559 -0.001770082141 -344.079090923065 -0.000026067506 -344.079096374977 -0.000005451912 -344.079167447798 -0.000071072821 -344.079167401861 0.000000045937 -344.079167486331 -0.000000084471 -344.079167499855 -0.000000013523 -344.079167501786 -0.000000001931 -344.079167501931 -0.000000000145 -344.079167501963 -0.000000000032 -344.079167501967 -0.000000000003 -344.079167502 17 3.424981389157e+02 -1.350697478366e+03 3.909641558107e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6734854. IVT= 40032 IEndB= 40032 NGot= 2818572288 MDV= 2812740351 LenX= 2812740351 LenY= 2812733186 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= 3403 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 2818572072 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6716401. 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 3.47D-15 2.38D-09 XBig12= 1.26D+02 5.62D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 3.47D-15 2.38D-09 XBig12= 4.91D+01 1.56D+00. 39 vectors produced by pass 2 Test12= 3.47D-15 2.38D-09 XBig12= 1.69D-01 6.76D-02. 39 vectors produced by pass 3 Test12= 3.47D-15 2.38D-09 XBig12= 1.35D-04 2.04D-03. 26 vectors produced by pass 4 Test12= 3.47D-15 2.38D-09 XBig12= 2.21D-08 2.21D-05. 3 vectors produced by pass 5 Test12= 3.47D-15 2.38D-09 XBig12= 1.96D-12 1.95D-07. 2 vectors produced by pass 6 Test12= 3.47D-15 2.38D-09 XBig12= 3.21D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 187 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.760 -2.678 53.461 -0.024 0.044 40.497 132.943 -15.336 109.657 -0.139 0.176 63.058 (Enter /mnt/data/applications/G09/g09/l716.exe) PT127.400S 2017-07-21T12:07:30.000+02:00 -18.79896 -18.77923 -10.01050 -10.00867 -9.94424 -9.93406 -9.93386 -0.99267 -0.96615 -0.81187 -0.67082 -0.56511 -0.56431 -0.49931 -0.48151 -0.44976 -0.40365 -0.39814 -0.39365 -0.36293 -0.35311 -0.33775 -0.29988 -0.27908 -0.25448 -0.21199 -0.14681 -0.03078 0.06669 0.07160 0.07975 0.08684 0.10581 0.11599 0.14479 0.17995 0.20007 0.20228 0.21939 0.24364 0.24513 0.25645 0.26587 0.29591 0.30266 0.32973 0.33416 0.35577 0.38014 0.38313 0.41426 0.43955 0.44971 0.45577 0.47117 0.51394 0.58358 0.68701 0.70885 0.74867 0.75516 0.78618 0.83473 0.88835 0.88952 0.90846 0.96474 1.04042 1.09666 1.12576 1.13910 1.21510 1.27371 1.62544 1.64592 22.31402 22.47535 22.50926 22.58271 22.60504 41.48496 41.51413 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C H H H H H H -0.179258 -0.133771 -0.328369 -0.454148 -0.454128 0.197898 -0.111811 0.245906 0.271320 0.252562 0.252607 0.271125 0.170069 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O C C C C C -0.179258 -0.133771 -0.082464 0.069734 0.069604 0.197898 0.058258 0.00000 1.52836420e+00 -1.40156751e+00 -7.51142112e-03 7.77604485e+01 -2.67809363e+00 5.34607418e+01 -2.39497046e-02 4.39233001e-02 4.04966506e+01 -0.0010 -0.0010 -0.0004 5.1313 7.5701 20.2483 56.7752 82.5502 191.8214 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 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 56.4298 82.5234 191.8214 239.4278 288.5284 390.6002 568.3684 671.1027 755.5912 790.8326 833.6819 854.7281 865.0789 964.2569 1036.0403 1065.8422 1083.8078 1092.5711 1092.6514 1181.9615 1201.7321 1370.8675 1385.2860 1424.8438 1447.4274 1589.7167 1646.7610 2863.8270 3101.4980 3107.2592 3142.1833 3209.0805 3227.8175 4.8970 2.3565 4.5024 2.7273 7.1663 7.4795 3.3577 2.9162 5.5698 1.2304 2.5664 1.1457 6.6630 2.1002 1.7317 1.5197 1.0986 1.6587 1.3636 1.3744 2.0048 1.2642 1.7890 1.0873 1.3263 9.5190 8.9373 1.0863 1.0497 1.0612 1.0912 1.1187 1.1165 0.0092 0.0095 0.0976 0.0921 0.3515 0.6723 0.6391 0.7738 1.8736 0.4534 1.0509 0.4931 2.9378 1.1505 1.0951 1.0172 0.7603 1.1666 0.9592 1.1313 1.7058 1.3998 2.0228 1.3006 1.6372 14.1737 14.2796 5.2494 5.9492 6.0365 6.3478 6.7877 6.8539 1.6894 12.2080 2.4148 0.0009 4.2271 1.2226 1.7981 20.8493 1.2223 8.9620 5.2306 5.0071 57.0991 7.7454 71.5427 53.7249 15.5410 18.2292 4.1840 0.3184 5.5620 23.6504 63.4392 13.5332 22.4994 148.8034 18.2231 114.1781 11.8937 4.9512 8.8442 0.3301 7.5503 8 8 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 -0.14 0.11 0.10 0.14 -0.11 -0.10 0.13 0.00 0.00 -0.18 0.00 0.00 -0.10 0.00 0.00 -0.28 0.19 0.17 0.24 0.20 0.17 0.14 -0.20 -0.18 0.14 -0.19 -0.17 0.24 0.00 0.00 -0.45 0.00 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