Gaussian 09 GINC-KIMIK2025 CBGUSER 000092286 EM64L-G09RevD.01 20-Jun-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 68.0309 0 1 AuxInfo=1/0/N:4,5,3,1,2/E:(1,2)(4,5)/rA:13OOCCCHHHHHHHH/rB:;s1s2;s3;s3;s4;s4;s4;s5;s5;s5;s1;s2;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5470.inp" -scrdir="/scratch/" chk=000092286.chk nprocshared=4 mem=7GB #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 000092286 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 2 3 3 4 4 4 5 5 5 3 12 3 13 4 5 6 7 8 9 10 11 1.4248 0.9718 1.4248 0.9718 1.5252 1.5253 1.0951 1.0962 1.0952 1.0951 1.0953 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 4 3 3 3 6 6 7 3 3 3 9 9 10 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 12 13 2 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 108.301 108.2945 110.4625 109.6571 108.1097 108.1136 109.6669 110.837 111.3523 110.5458 111.2987 107.2558 109.1996 107.0105 111.3618 111.2982 110.5397 109.203 107.2503 107.0091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 13 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 2 4 5 1 4 5 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 11 84.1872 -34.8687 -155.8148 84.1962 -155.8153 -34.8611 -57.2863 61.8348 -179.3857 -177.7792 -58.6582 60.1213 61.9969 -178.882 -60.1025 -177.7848 60.105 -58.6685 -57.2884 -179.3987 61.8279 62.0058 -60.1045 -178.8779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 1081 NPrTT= 5382 LenC2= 1076 LenP2D= 4239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 4.67D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00432 0.00435 0.00832 0.01364 0.05002 0.05564 0.05683 0.05692 0.05752 0.06450 0.09082 0.14255 0.15987 0.16000 0.16000 0.16000 0.16000 0.16195 0.16747 0.17468 0.17912 0.29866 0.30352 0.34104 0.34144 0.34214 0.34231 0.34314 0.35025 0.41251 0.41749 0.52831 0.53004 RFO step: Lambda=-1.68126353D-06. 1 2 3 0.00210183 0.00000326 0.00000000 0.00000332 0.00000197 0.00000197 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.78080 1.87585 2.78078 1.87585 2.89637 2.89639 2.08355 2.08790 2.08382 2.08355 2.08381 2.08790 1.88560 1.88556 1.90734 1.94953 1.82919 1.82919 1.94953 2.00014 1.92088 1.91914 1.92875 1.90633 1.90580 1.88238 1.92088 1.92877 1.91913 1.90579 1.90632 1.88238 1.07683 -0.93911 -3.11469 1.07693 -3.11459 -0.93900 -0.98354 1.11726 -3.08983 -3.04680 -0.94600 1.13009 1.09323 -3.08916 -1.01307 -3.04677 1.13012 -0.94599 -0.98352 -3.08982 1.11726 1.09325 -1.01305 -3.08915 -0.00028 -0.00010 -0.00028 -0.00010 -0.00007 -0.00007 0.00006 0.00005 0.00003 0.00006 0.00003 0.00005 0.00000 0.00000 -0.00004 -0.00005 0.00021 0.00022 -0.00005 -0.00029 -0.00013 0.00013 0.00014 -0.00005 -0.00001 -0.00008 -0.00013 0.00014 0.00013 -0.00001 -0.00005 -0.00008 0.00005 -0.00016 0.00009 0.00005 0.00009 -0.00016 0.00002 -0.00004 0.00003 -0.00003 -0.00009 -0.00002 0.00006 0.00000 0.00006 -0.00003 -0.00002 -0.00009 0.00002 0.00003 -0.00004 0.00006 0.00006 0.00000 -0.00098 -0.00046 -0.00098 -0.00046 -0.00005 -0.00005 -0.00021 0.00014 0.00005 -0.00021 0.00006 0.00014 -0.00019 -0.00019 -0.00062 -0.00073 0.00169 0.00168 -0.00072 -0.00141 -0.00069 0.00124 0.00091 -0.00087 -0.00038 -0.00023 -0.00068 0.00091 0.00123 -0.00038 -0.00087 -0.00023 0.00034 -0.00092 0.00012 0.00034 0.00011 -0.00093 -0.00033 -0.00106 0.00000 -0.00022 -0.00095 0.00011 0.00034 -0.00039 0.00067 -0.00021 0.00011 -0.00094 -0.00032 0.00001 -0.00104 0.00035 0.00067 -0.00038 -0.00014 0.00010 -0.00014 0.00011 -0.00031 -0.00032 0.00039 0.00002 0.00003 0.00039 0.00003 0.00002 0.00012 0.00014 0.00145 0.00014 -0.00006 -0.00003 0.00013 -0.00149 -0.00069 -0.00004 0.00059 -0.00013 0.00016 0.00012 -0.00071 0.00059 -0.00003 0.00016 -0.00012 0.00012 -0.00084 -0.00177 0.00002 -0.00088 0.00000 -0.00177 0.00099 0.00036 0.00086 -0.00080 -0.00143 -0.00093 -0.00004 -0.00066 -0.00017 -0.00079 -0.00091 -0.00141 0.00098 0.00086 0.00036 -0.00001 -0.00014 -0.00063 -0.00112 -0.00035 -0.00112 -0.00035 -0.00036 -0.00037 0.00018 0.00016 0.00008 0.00017 0.00009 0.00016 -0.00006 -0.00005 0.00083 -0.00058 0.00163 0.00166 -0.00059 -0.00290 -0.00138 0.00120 0.00151 -0.00100 -0.00022 -0.00011 -0.00138 0.00150 0.00120 -0.00022 -0.00100 -0.00011 -0.00050 -0.00269 0.00014 -0.00054 0.00012 -0.00270 0.00065 -0.00070 0.00085 -0.00102 -0.00238 -0.00082 0.00030 -0.00106 0.00050 -0.00099 -0.00079 -0.00235 0.00066 0.00086 -0.00069 0.00034 0.00054 -0.00101 2.77968 1.87550 2.77966 1.87550 2.89601 2.89602 2.08372 2.08806 2.08390 2.08372 2.08390 2.08807 1.88554 1.88552 1.90817 1.94895 1.83082 1.83085 1.94894 1.99724 1.91950 1.92034 1.93026 1.90533 1.90558 1.88226 1.91950 1.93027 1.92032 1.90558 1.90533 1.88227 1.07633 -0.94180 -3.11455 1.07638 -3.11447 -0.94170 -0.98289 1.11655 -3.08898 -3.04782 -0.94838 1.12927 1.09353 -3.09021 -1.01257 -3.04776 1.12932 -0.94834 -0.98285 -3.08895 1.11657 1.09360 -1.01251 -3.09016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000294 0.000106 0.006372 0.002103 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.467973e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 2 3 3 4 4 4 5 5 5 3 12 3 13 4 5 6 7 8 9 10 11 1.4715 0.9927 1.4715 0.9927 1.5327 1.5327 1.1026 1.1049 1.1027 1.1026 1.1027 1.1049 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-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 = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 3 3 1 1 1 2 2 4 3 3 3 6 6 7 3 3 3 9 9 10 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 12 13 2 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 108.037 108.0347 109.2825 111.7001 104.8046 104.805 111.6996 114.5996 110.0585 109.9587 110.5092 109.2247 109.1944 107.8522 110.0585 110.5102 109.958 109.194 109.2243 107.8527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 12 12 12 13 13 13 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 2 4 5 1 4 5 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 61.6978 -53.8071 -178.4588 61.7033 -178.4526 -53.8009 -56.3525 64.0142 -177.0344 -174.5686 -54.2019 64.7495 62.6375 -176.9958 -58.0444 -174.567 64.7509 -54.2012 -56.3514 -177.0335 64.0143 62.6389 -58.0433 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 68.0309 AuxInfo=1/0/N:4,5,3,1,2/E:(1,2)(4,5)/rA:13OOCCCHHHHHHHH/rB:;s1s2;s3;s3;s4;s4;s4;s5;s5;s5;s1;s2;/rC:;;;;;;;;;;;;; 0.000000 2.340799 0.000000 1.424802 1.424756 0.000000 2.412152 2.389041 1.525238 0.000000 2.389050 2.412290 1.525276 2.511548 0.000000 2.671530 3.352104 2.177603 1.095115 2.791206 0.000000 2.694862 2.641510 2.168311 1.096197 3.467924 1.764406 0.000000 3.369099 2.663868 2.176991 1.095189 2.775321 1.785373 1.761680 0.000000 3.352162 2.671860 2.177721 2.791409 1.095070 3.183243 3.788686 2.607267 0.000000 2.663766 3.369280 2.177095 2.775382 1.095291 2.607045 3.786087 3.136016 1.785458 0.000000 2.641499 2.694912 2.168290 3.467896 1.096229 3.788467 4.310165 3.786044 1.764334 1.761773 0.000000 0.971850 2.710713 1.960655 2.402289 3.201797 2.628824 2.294620 3.454777 4.072169 3.413772 3.583631 0.000000 2.710689 0.971823 1.960518 3.201706 2.402321 4.071986 3.583593 3.413785 2.628992 3.454860 2.294590 3.294539 0.000000 5.0081221 4.7426337 4.7352165 -0.97879 -0.91410 -0.69953 -0.63944 -0.54700 -0.49238 -0.42805 -0.40662 -0.36944 -0.35496 -0.34825 -0.32346 -0.31035 -0.26519 -0.24798 -0.22089 0.04819 0.06277 0.11598 0.12097 0.13410 0.13991 0.14912 0.19537 0.20276 0.20867 0.21185 0.22830 0.28237 0.28499 0.30183 0.31919 0.36471 0.39594 0.40755 0.41043 0.47067 0.61594 0.68053 0.68983 0.78792 0.81775 0.86942 0.87617 0.87791 0.95963 0.97199 1.02786 1.06818 1.08417 1.13093 1.13338 1.21808 1.23473 1.63929 1.72950 22.43055 22.61711 22.62153 41.51604 41.52617 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 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 -18.75561 -18.75559 -10.00242 -9.88765 -9.88763 -0.97879 -0.91410 -0.69953 -0.63944 -0.54700 -0.49238 -0.42805 -0.40662 -0.36944 -0.35496 -0.34825 -0.32346 -0.31035 -0.26519 -0.24798 -0.22089 0.04819 0.06277 0.11598 0.12097 0.13410 0.13991 0.14912 0.19537 0.20276 0.20867 0.21185 0.22830 0.28237 0.28499 0.30183 0.31919 0.36471 0.39594 0.40755 0.41043 0.47067 0.61594 0.68053 0.68983 0.78792 0.81775 0.86942 0.87617 0.87791 0.95963 0.97199 1.02786 1.06818 1.08417 1.13093 1.13338 1.21808 1.23473 1.63929 1.72950 22.43055 22.61711 22.62153 41.51604 41.52617 -0.03420 0.57954 0.00000 0.00000 0.00001 -0.08401 -0.09436 0.03303 -0.00775 0.01556 -0.00507 0.00533 0.02368 -0.02641 0.00836 0.00111 -0.00764 0.03408 0.02785 0.00182 0.00262 0.03403 0.03236 -0.01342 0.00649 0.01887 0.02224 0.00408 -0.01813 0.00223 -0.01966 0.00332 0.02411 0.00754 -0.01212 0.00164 0.00035 -0.00732 0.00611 -0.01211 0.00246 -0.00928 0.00865 0.00082 0.01512 0.00373 -0.00130 0.03288 0.01029 0.00967 -0.01763 -0.03100 0.03122 -0.00669 0.00003 0.00934 0.02273 0.00865 0.01845 0.10219 -0.09698 -0.00594 0.00071 -0.00035 1.22365 -1.22389 -0.02705 0.45847 0.00005 0.00001 0.00004 -0.11162 -0.12541 0.04414 -0.01037 0.02082 -0.00685 0.00735 0.03179 -0.03550 0.01121 0.00154 -0.01025 0.04566 0.03739 0.00261 0.00339 0.04540 0.04349 -0.01854 0.00865 0.02508 0.02912 0.00568 -0.02389 0.00390 -0.02560 0.00386 0.03101 0.01156 -0.01737 0.00299 0.00050 -0.00955 0.01030 -0.01675 0.00083 -0.01347 0.01026 0.00092 0.02284 0.00448 -0.00077 0.05169 0.01707 0.01524 -0.02749 -0.04517 0.04745 -0.01022 0.00035 0.01436 0.03524 0.01346 0.02811 0.17132 -0.16598 0.00129 -0.00014 -0.00001 -1.33326 1.33396 -0.00048 0.00879 -0.00032 -0.00011 -0.00039 0.32061 0.35960 -0.12996 0.03089 -0.06205 0.02055 -0.02646 -0.09590 0.10707 -0.03228 -0.00527 0.03135 -0.13449 -0.11169 -0.01307 -0.00584 -0.11929 -0.12235 0.06773 -0.02401 -0.06171 -0.06561 -0.02170 0.05752 -0.03252 0.05397 0.00346 -0.05268 -0.07193 0.07727 -0.03015 -0.00177 0.02000 -0.08424 0.05731 0.06599 0.06507 0.01510 -0.00084 -0.12163 0.00763 -0.02325 -0.33685 -0.13709 -0.08648 0.18284 0.21916 -0.28165 0.06254 -0.00889 -0.08493 -0.22441 -0.08713 -0.15106 -1.48095 1.54183 0.02709 -0.00455 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-0.05223 -0.05346 0.03542 -0.01759 0.05879 -0.08362 -0.00922 0.00944 0.86964 -0.95944 0.03355 -0.06333 0.30078 0.50238 -0.63126 -0.10123 -0.41350 0.39644 -0.00609 -0.15867 0.52299 0.30369 -0.28761 -0.05292 0.02043 0.60601 0.49344 0.40125 0.54338 -0.13737 -0.04434 -0.10132 0.18756 0.86310 -1.21502 0.96200 -0.25159 -1.08839 0.59486 0.62772 -0.26568 -0.30796 -0.31112 0.06864 -0.14111 0.69160 -0.07153 -0.33604 -0.03870 0.03254 -0.03360 -0.02896 0.00167 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 H 1S 2S 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 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 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 H 1S|2S|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 1.13229 0.85949 0.94446 0.88933 1.12033 1.22825 1.12091 0.33612 0.43996 0.34956 1.13229 0.85949 0.94446 0.88932 1.12037 1.22669 1.12244 0.33614 0.43858 0.35086 1.17455 0.81414 0.77334 0.34204 0.94061 0.80517 0.71566 0.14754 0.08382 -0.00236 1.17420 0.81430 0.72926 0.67299 0.88487 0.91519 0.93801 0.15284 0.18944 0.25279 1.17420 0.81430 0.72926 0.67302 0.88482 0.91526 0.93794 0.15280 0.18982 0.25246 0.51128 0.26339 0.51271 0.25899 0.51151 0.25077 0.51130 0.26335 0.51147 0.25083 0.51270 0.25902 0.49640 0.15311 0.49641 0.15310 -0.0004 1.2771 -0.0032 1.2771 -29.3010 -31.7582 -32.1277 0.0137 5.7877 0.0003 1.7613 -0.6959 -1.0654 0.0137 5.7877 0.0003 0.0043 -6.6785 0.0206 -0.0332 -4.6134 0.0131 0.0330 -3.1082 -0.0022 -6.9521 -196.0379 -168.0857 -144.9135 -0.0102 -4.1355 0.0289 0.0837 7.0039 -0.0314 -60.1433 -56.0054 -43.9484 0.0054 4.1328 -0.0058 0 0 0 0 0 0 0 0 0 0 0 0 0 68.0309 AuxInfo=1/0/N:4,5,3,1,2/E:(1,2)(4,5)/rA:13OOCCCHHHHHHHH/rB:;s1s2;s3;s3;s4;s4;s4;s5;s5;s5;s1;s2;/rC:;;;;;;;;;;;;; 0.000000 2.400199 0.000000 1.471536 1.471527 0.000000 2.486451 2.380586 1.532694 0.000000 2.380594 2.486446 1.532704 2.579560 0.000000 2.720219 3.355606 2.173477 1.102566 2.860904 0.000000 2.779460 2.568891 2.173928 1.104869 3.521751 1.799617 0.000000 3.438540 2.665408 2.179313 1.102708 2.832635 1.797517 1.784292 0.000000 3.355615 2.720206 2.173486 2.860917 1.102567 3.268539 3.840542 2.671543 0.000000 2.665440 3.438541 2.179333 2.832644 1.102706 2.671540 3.849012 3.168079 1.797513 0.000000 2.568880 2.779445 2.173928 3.521744 1.104870 3.840527 4.336203 3.848998 1.799615 1.784297 0.000000 0.992659 2.589682 2.013794 2.614058 3.254877 2.914437 2.490328 3.641115 4.130018 3.563750 3.499725 0.000000 2.589688 0.992657 2.013757 3.254849 2.613968 4.129983 3.499748 3.563680 2.914317 3.641041 2.490228 2.905896 0.000000 4.8771448 4.5873098 4.5657047 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= 66 66 66 66 66 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 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= 1081 NPrTT= 5382 LenC2= 1076 LenP2D= 4227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 5.13D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 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= 66 66 66 66 66 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -269.036322961942 -269.083550079364 -0.047227117422 -269.223334517253 -0.139784437889 -269.228105523196 -0.004771005943 -269.229230007750 -0.001124484554 -269.229231688323 -0.000001680573 -269.229145841965 0.000085846358 -269.229145881261 -0.000000039296 -269.229145906722 -0.000000025461 -269.229145911251 -0.000000004529 -269.229145911406 -0.000000000155 -269.229145911441 -0.000000000035 -269.229145911438 0.000000000003 -269.229145911 13 2.683022146867e+02 -1.032089473712e+03 2.941536416861e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3364078. IVT= 32436 IEndB= 32436 NGot= 939524096 MDV= 937046295 LenX= 937046295 LenY= 937041498 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= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.67531306e-04 5.02436169e-01 -1.26940328e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 6 6 6 1 1 1 1 1 1 1 1 -0.020963702 -0.005921206 0.016260812 0.020965388 -0.005976090 -0.016233974 0.000000488 0.027829702 -0.000026622 0.007538165 0.000549226 -0.004048401 -0.007561680 0.000538201 0.004103662 -0.003196169 0.003193324 0.003980061 0.005723755 -0.005403651 -0.001002886 0.000053564 0.002990554 -0.003487050 0.003212071 0.003191970 -0.004016898 -0.000042991 0.002966068 0.003415946 -0.005711052 -0.005390167 0.001033047 0.013196394 -0.009256975 0.006219204 -0.013214230 -0.009310958 -0.006196900 0.027829702 0.009112503 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -269.236702079803 -269.236782443102 -0.000080363299 -269.236781518335 0.000000924768 -269.236783608607 -0.000002090273 -269.236815699079 -0.000032090472 -269.236815731158 -0.000000032079 -269.236815738328 -0.000000007170 -269.236815743049 -0.000000004721 -269.236815743207 -0.000000000158 -269.236815743208 -0.000000000001 -269.236815743 10 2.679789439940e+02 -1.025505015121e+03 2.911219313398e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3364078. IVT= 32436 IEndB= 32436 NGot= 939524096 MDV= 937046295 LenX= 937046295 LenY= 937041498 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= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 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 -18.761228 -18.761226 -10.006367 -9.889004 -9.888989 -0.961505 -0.898965 -0.697193 -0.634790 -0.532117 -0.485998 -0.413976 -0.399885 -0.362171 -0.346046 -0.339303 -0.324317 -0.321343 -0.271669 -0.247876 -0.221135 0.045910 0.057813 0.110242 0.122455 0.125528 0.127052 0.138368 0.186471 0.193594 0.193605 0.204033 0.217305 0.271844 0.272527 0.298626 0.321521 0.368502 0.381838 0.401549 0.425632 0.479256 0.606187 0.686100 0.687526 0.781483 0.800602 0.853511 0.866437 0.875420 0.940756 0.941036 1.030593 1.052933 1.084289 1.125189 1.125242 1.225223 1.272650 1.605583 1.717686 22.424351 22.615447 22.626656 41.492318 41.517468 29.117913 29.117886 15.964694 15.954607 15.956259 2.383891 2.754091 1.617638 1.358463 1.726208 1.664655 1.250557 1.273820 1.427770 1.214033 1.244509 1.899575 1.227427 2.140086 2.239920 2.455471 1.351295 1.519470 1.479549 1.170594 1.464785 1.936164 1.576944 1.357248 1.238614 1.151745 1.199971 1.411421 1.660840 1.343548 1.393452 0.941835 2.306028 2.651319 2.131030 1.966497 1.948690 2.619829 2.423190 2.358550 2.744655 2.685726 3.045350 3.118870 3.075157 2.427789 3.175324 2.640985 2.570834 2.627396 2.671249 2.591532 2.847698 2.700578 4.981856 4.938651 57.413102 57.374848 57.398371 105.848341 105.854253 2.679789439940D+02 PT147.200S 2017-06-20T03:36:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C H H H H H H H H -0.420696 -0.420648 0.205489 -0.723904 -0.723888 0.225324 0.228291 0.237721 0.225350 0.237706 0.228278 0.350490 0.350487 0.00000 -0.96151 -0.89897 -0.69719 -0.63479 -0.53212 -0.48600 -0.41398 -0.39988 -0.36217 -0.34605 -0.33930 -0.32432 -0.32134 -0.27167 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-1.11475 -0.34312 -0.61753 -0.99557 -0.49315 0.05428 -0.27315 -0.10896 -0.31473 0.50063 0.34745 0.02082 -0.35348 -0.04356 -0.02768 0.04873 0.02969 0.00526 0.00027 0.00005 -0.00004 -0.00023 -0.00007 0.08552 -0.10748 -0.07260 0.02363 -0.12244 0.15788 0.06249 -0.00825 0.08662 -0.06795 -0.05444 -0.09982 -0.00327 -0.10641 0.01077 -0.00391 0.09770 -0.12454 0.01372 0.04154 0.00704 0.01754 0.06607 0.05663 -0.02561 0.04292 -0.02987 -0.02912 -0.05352 0.05365 0.04868 -0.03197 0.08411 0.02530 0.01939 0.07992 -0.00052 -0.18486 0.12162 0.43696 -0.26231 -0.01080 0.12440 0.16287 -0.05807 0.89610 -0.45261 -0.53594 0.16636 -0.02518 -0.40654 0.13928 0.01541 -0.33636 0.45107 0.41024 0.00645 0.00071 -0.01114 -0.01431 -0.02095 0.00062 -0.00024 0.00060 -0.00101 0.00118 0.00454 -0.01213 -0.02892 0.01882 -0.06877 0.09592 0.04169 -0.00193 0.05501 -0.05345 -0.05887 -0.05743 -0.01988 -0.08939 -0.00629 -0.01238 0.87911 -0.89160 -0.06355 0.32921 0.15655 0.57198 0.69400 0.27661 0.15269 0.32834 -0.01324 -0.12286 -0.19634 0.32303 -0.03243 0.00623 -0.10165 0.19936 0.33926 0.76389 0.47030 -0.11355 -0.12783 -0.16014 0.86845 0.29562 -1.00225 -1.11480 -0.34316 -0.57854 1.01879 0.49316 -0.05425 -0.27321 0.12288 -0.30957 0.50070 -0.34745 -0.02079 -0.35350 -0.04356 -0.02767 -0.04874 -0.02969 0.00527 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 H 1S 2S 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 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 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 H 1S|2S|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 1.13239 0.85942 0.94767 0.91045 1.14239 1.15241 1.13883 0.37568 0.38686 0.39559 1.13239 0.85942 0.94767 0.91045 1.14245 1.15083 1.14034 0.37575 0.38551 0.39686 1.17470 0.81406 0.77432 0.38428 0.93656 0.78850 0.68258 0.14756 0.07548 0.02131 1.17422 0.81431 0.72861 0.67400 0.87628 0.91245 0.93470 0.14629 0.18924 0.23344 1.17422 0.81431 0.72861 0.67400 0.87625 0.91253 0.93466 0.14625 0.18950 0.23324 0.50775 0.27147 0.50821 0.26490 0.50800 0.26023 0.50774 0.27147 0.50800 0.26023 0.50821 0.26490 0.48635 0.16817 0.48635 0.16817 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C H H H H H H H H -0.441688 -0.441678 0.200648 -0.683561 -0.683568 0.220789 0.226888 0.231767 0.220789 0.231771 0.226888 0.345478 0.345477 0.00000 -5.30161839e-05 1.15117137e-01 -2.94221976e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 0.2926 -0.0007 0.2926 -30.1822 -28.7679 -34.2734 0.0110 4.9083 -0.0117 0.8923 2.3066 -3.1989 0.0110 4.9083 -0.0117 0.0049 -15.9253 0.0267 -0.0287 -5.2501 0.0140 0.0319 -4.3472 0.0135 -6.5745 -205.1203 -165.2813 -155.1863 -0.0064 -1.2653 0.0343 0.0945 7.4718 -0.0667 -63.2387 -59.9022 -41.8724 0.0051 5.8391 -0.0142 0 -269.2368157 6.56E-9 1.532E-4 0.6633907,1.7148964,-2.3782871,0.008148,3.6492288,-0.0087046 C01 [X(C3H8O2)] -0.000053 0.1151171 -0.0002942 @ 0.000238052 0.000146167 -0.000163368 -0.000241381 0.000147636 0.000162832 0.000001906 -0.000619433 -0.000000180 -0.000299176 0.000033548 -0.000159589 0.000300118 0.000033868 0.000159962 -0.000033538 -0.000012731 0.000079725 0.000091179 0.000042258 0.000067796 0.000082096 0.000053666 0.000022926 0.000034238 -0.000012926 -0.000078712 -0.000081659 0.000053459 -0.000022289 -0.000091642 0.000042270 -0.000067559 -0.000094042 0.000046176 -0.000020350 0.000093850 0.000046041 0.000018806 68.0309 AuxInfo=1/0/N:4,5,3,1,2/E:(1,2)(4,5)/rA:13OOCCCHHHHHHHH/rB:;s1s2;s3;s3;s4;s4;s4;s5;s5;s5;s1;s2;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000092286 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C3H8O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 68.0309 0 1 AuxInfo=1/0/N:4,5,3,1,2/E:(1,2)(4,5)/rA:13OOCCCHHHHHHHH/rB:;s1s2;s3;s3;s4;s4;s4;s5;s5;s5;s1;s2;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5821.inp" -scrdir="/scratch/" chk=000092286-Freq.chk nprocshared=4 mem=7GB #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 000092286 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (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| 0.000652 0.000150 0.010869 0.005407 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.343169e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 197.1673146639 66 152 66 21 21 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 68.0309 AuxInfo=1/0/N:4,5,3,1,2/E:(1,2)(4,5)/rA:13OOCCCHHHHHHHH/rB:;s1s2;s3;s3;s4;s4;s4;s5;s5;s5;s1;s2;/rC:;;;;;;;;;;;;; 0.000000 2.400199 0.000000 1.471536 1.471527 0.000000 2.486451 2.380585 1.532694 0.000000 2.380594 2.486445 1.532704 2.579561 0.000000 2.720219 3.355605 2.173477 1.102566 2.860905 0.000000 2.779460 2.568890 2.173928 1.104869 3.521752 1.799617 0.000000 3.438540 2.665408 2.179312 1.102708 2.832635 1.797517 1.784293 0.000000 3.355615 2.720206 2.173486 2.860917 1.102567 3.268540 3.840543 2.671543 0.000000 2.665439 3.438541 2.179333 2.832644 1.102707 2.671541 3.849013 3.168079 1.797513 0.000000 2.568879 2.779446 2.173928 3.521744 1.104869 3.840527 4.336203 3.848997 1.799615 1.784297 0.000000 0.992659 2.589681 2.013794 2.614057 3.254877 2.914437 2.490327 3.641114 4.130018 3.563750 3.499724 0.000000 2.589688 0.992658 2.013758 3.254849 2.613968 4.129983 3.499749 3.563680 2.914317 3.641041 2.490229 2.905896 0.000000 C3H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 68.0309 AuxInfo=1/0/N:4,5,3,1,2/E:(1,2)(4,5)/rA:13OOCCCHHHHHHHH/rB:;s1s2;s3;s3;s4;s4;s4;s5;s5;s5;s1;s2;/rC:;;;;;;;;;;;;; 4.8771452 4.5873086 4.5657044 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= 1081 NPrTT= 5382 LenC2= 1076 LenP2D= 4227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 5.13D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 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= 66 66 66 66 66 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -269.048510219967 -269.088547599265 -0.040037379298 -269.229074365943 -0.140526766678 -269.235648500356 -0.006574134414 -269.236866965323 -0.001218464967 -269.236868589426 -0.000001624102 -269.236788335812 0.000080253613 -269.236788371912 -0.000000036099 -269.236788404994 -0.000000033082 -269.236788409225 -0.000000004231 -269.236788409268 -0.000000000043 -269.236788409292 -0.000000000025 -269.236788409292 0.000000000001 -269.236788409 13 2.679790724995e+02 -1.025505172165e+03 2.911219965920e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3364190. IVT= 32548 IEndB= 32548 NGot= 939524096 MDV= 937046183 LenX= 937046183 LenY= 937041386 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= 2211 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= 939523896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3342968. 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= 2211 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= 2.25D-15 2.38D-09 XBig12= 3.49D+01 2.59D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.25D-15 2.38D-09 XBig12= 2.22D+00 3.37D-01. 39 vectors produced by pass 2 Test12= 2.25D-15 2.38D-09 XBig12= 4.63D-03 1.25D-02. 39 vectors produced by pass 3 Test12= 2.25D-15 2.38D-09 XBig12= 3.78D-07 1.22D-04. 14 vectors produced by pass 4 Test12= 2.25D-15 2.38D-09 XBig12= 2.58D-11 9.16D-07. 1 vectors produced by pass 5 Test12= 2.25D-15 2.38D-09 XBig12= 2.30D-15 7.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 171 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 40.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 42.413 0.000 40.608 0.904 0.000 39.505 59.895 0.000 59.569 -1.155 0.001 64.545 (Enter /mnt/data/applications/G09/g09/l716.exe) PT126.600S 2017-06-20T03:37:18.000+02:00 -18.76123 -18.76123 -10.00636 -9.88900 -9.88898 -0.96151 -0.89897 -0.69719 -0.63478 -0.53212 -0.48600 -0.41397 -0.39987 -0.36216 -0.34605 -0.33930 -0.32432 -0.32134 -0.27167 -0.24788 -0.22114 0.04591 0.05782 0.11024 0.12245 0.12553 0.12705 0.13837 0.18647 0.19361 0.19361 0.20404 0.21731 0.27184 0.27253 0.29864 0.32152 0.36850 0.38184 0.40156 0.42562 0.47927 0.60619 0.68614 0.68753 0.78149 0.80060 0.85354 0.86646 0.87542 0.94075 0.94105 1.03059 1.05294 1.08429 1.12519 1.12524 1.22522 1.27265 1.60556 1.71768 22.42436 22.61545 22.62666 41.49232 41.51747 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C H H H H H H H H -0.441695 -0.441687 0.200638 -0.683479 -0.683485 0.220765 0.226857 0.231753 0.220765 0.231757 0.226856 0.345478 0.345478 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 O O C C C -0.096217 -0.096208 0.200638 -0.004105 -0.004107 0.00000 2.90056464e-05 1.15067959e-01 1.98917261e-05 4.24126733e+01 2.86376412e-04 4.06078201e+01 9.04030457e-01 6.18505263e-05 3.95047626e+01 -23.0399 -12.2285 -10.8995 -0.0010 -0.0007 -0.0003 183.6041 227.3397 309.1606 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 183.5250 227.3224 309.1599 343.5561 348.4136 422.3412 424.9956 475.4824 533.6079 740.8458 819.2139 927.6703 938.0842 993.4039 1070.6502 1136.6179 1170.0516 1298.7067 1362.3082 1392.4174 1398.2926 1451.6388 1458.2374 1474.0984 1476.1667 2996.9131 3000.6405 3094.7421 3098.8221 3111.3334 3117.9668 3543.3076 3543.7345 1.0203 1.0654 2.3040 2.9920 1.0778 2.5838 1.4595 2.8830 2.2093 5.1938 3.4860 1.4676 2.2013 1.3069 1.4504 1.4727 2.1757 1.6959 1.4004 1.7183 1.2474 1.0484 1.1035 1.0660 1.0490 1.0359 1.0367 1.0992 1.0984 1.1011 1.1005 1.0654 1.0649 0.0202 0.0324 0.1297 0.2081 0.0771 0.2715 0.1553 0.3840 0.3706 1.6795 1.3784 0.7441 1.1413 0.7599 0.9795 1.1210 1.7549 1.6853 1.5313 1.9628 1.4370 1.3016 1.3826 1.3647 1.3467 5.4817 5.4996 6.2028 6.2142 6.2801 6.3033 7.8811 7.8792 0.2308 5.3653 1.2482 1.3648 154.9012 1.4450 41.9955 23.3022 134.8595 10.1366 87.2019 0.6999 51.1298 0.1806 59.3077 121.7843 129.5445 2.1407 19.8580 94.0601 19.0968 0.4637 7.5212 4.5909 9.5560 22.8457 2.9706 13.5903 37.6628 1.9596 39.9338 5.2201 1.6458 8 8 6 6 6 1 1 1 1 1 1 1 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.17 0.31 0.22 -0.01 -0.01 -0.38 -0.17 -0.30 0.24 -0.17 0.31 -0.22 0.17 -0.30 -0.24 0.01 -0.01 0.38 0.00 -0.02 0.02 0.00 -0.02 -0.02 0.00 0.03 -0.02 0.00 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -269.2367884 5.428E-9 1.504E-4 0.1090884 0.1156146 C01 [X(C3H8O2)] -0.0000529 0.1150676 -0.0002966 -0.3021793 -0.1528196 -0.0081445 -0.1781117 -0.6940569 0.2297743 -0.0489337 0.0988841 -0.8908255 -0.3023009 0.1529316 -0.0087273 0.1780395 -0.6954326 -0.2306671 -0.0496998 -0.099793 -0.8893031 0.6257243 -0.0000264 0.01016 0.000102 0.9164733 0.0005174 0.0691248 0.0005274 1.1453956 -0.1760002 -0.1496939 -0.0057079 -0.0699472 -0.0745404 0.0080462 -0.0204272 0.0095954 -0.013859 -0.1761012 0.149613 -0.0063949 0.0698032 -0.0745148 -0.0077669 -0.0207487 -0.009322 -0.0137809 0.0859373 0.0092972 0.0308761 -0.0118083 0.0227133 -0.1017142 -0.0039156 -0.1195235 -0.0604404 -0.0737149 0.0907776 -0.0185887 0.1322383 -0.0044932 0.0206754 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