Gaussian 09 GINC-KIMIK2063 CBGUSER 000144823 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 128.08440000000002 0 1 AuxInfo=1/0/N:3,4,9,10,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:16O1O1CCC3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s4s5;s1s5;s2s6;s7;s8s9;s3;s3;s4;s4;s9;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4935.inp" -scrdir="/scratch/" chk=000144823.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 000144823 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 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 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 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 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 1 2 3 3 3 3 4 4 4 5 5 6 7 8 9 9 10 7 8 4 5 11 12 6 13 14 6 7 8 9 10 10 15 16 1.2261 1.2262 1.5637 1.4971 1.0953 1.0954 1.4971 1.0954 1.0954 1.3331 1.4671 1.467 1.4968 1.4967 1.3429 1.0852 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 11 3 3 3 6 6 13 3 3 6 4 4 5 1 1 5 2 2 6 7 7 10 8 8 9 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 11 12 11 12 12 6 13 14 13 14 14 6 7 7 5 8 8 5 9 9 6 10 10 10 15 15 9 16 16 85.5799 114.3168 114.3141 116.322 116.3172 108.6618 85.586 114.3139 114.3171 116.3178 116.3237 108.6558 94.4184 141.5134 124.0682 94.4157 141.5162 124.068 126.8065 120.3435 112.8499 126.7943 120.3489 112.8568 123.0818 116.6256 120.2927 123.0753 116.63 120.2947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 11 11 11 12 12 12 4 4 11 11 12 12 3 3 13 13 14 14 3 3 7 7 3 3 6 6 4 4 5 5 1 1 5 5 2 2 6 6 7 7 15 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 6 13 14 6 13 14 6 13 14 6 7 6 7 6 7 5 8 5 8 5 8 4 8 4 8 1 9 1 9 2 10 2 10 10 15 10 15 9 16 9 16 8 16 8 16 -0.024 -116.965 116.9239 -116.9672 126.0918 -0.0193 116.9135 -0.0275 -126.1386 0.027 -179.9828 115.0223 -64.9874 -114.9647 65.0256 0.027 179.9712 115.0217 -65.0341 -114.9721 64.9721 -0.0282 -179.9863 179.9792 0.0211 0.0075 179.9763 179.9957 -0.0354 0.057 -179.9268 179.9899 0.0061 179.9958 -0.0144 0.0248 -179.9855 179.9987 0.009 -0.0163 179.994 0.0 179.9894 -179.9894 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 13758 LenC2= 2538 LenP2D= 9521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.68D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00762 0.00969 0.01012 0.01031 0.01163 0.01424 0.01744 0.01762 0.02181 0.03687 0.04881 0.04939 0.05450 0.06980 0.07420 0.07779 0.07860 0.16000 0.16035 0.19373 0.22412 0.23212 0.25000 0.25000 0.25072 0.26009 0.30030 0.30195 0.31935 0.32945 0.34198 0.34201 0.34204 0.34294 0.34760 0.35376 0.35384 0.35499 0.49898 0.57981 0.72463 0.92712 RFO step: Lambda=-1.34755981D-06. 1 2 3 0.00216220 0.00000793 0.00000000 0.00000678 0.00000447 0.00000447 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.40365 2.40365 3.02520 2.89350 2.08467 2.08469 2.89350 2.08467 2.08469 2.60143 2.78594 2.78594 2.84432 2.84431 2.59084 2.07275 2.07275 1.49750 2.00639 2.00638 2.01467 2.01468 1.90131 1.49750 2.00639 2.00637 2.01469 2.01466 1.90132 1.64409 2.48100 2.15810 1.64409 2.48099 2.15811 2.18093 2.12389 1.97837 2.18092 2.12389 1.97836 2.14672 2.01586 2.12060 2.14672 2.01587 2.12060 -0.00002 -2.02730 2.02723 -2.02729 2.22862 -0.00004 2.02725 -0.00003 -2.22869 0.00003 -3.14137 2.01927 -1.12213 -2.01921 1.12258 0.00003 3.14135 2.01927 -1.12259 -2.01920 1.12213 -0.00003 -3.14142 3.14142 0.00003 -0.00107 -3.14036 3.14076 0.00147 0.00151 3.14034 -3.14040 -0.00157 -3.14076 0.00094 -0.00139 3.14032 3.14056 -0.00131 0.00163 -3.14024 -0.00016 -3.14146 3.14131 0.00001 -0.00001 -0.00001 -0.00022 -0.00030 -0.00007 -0.00007 -0.00030 -0.00007 -0.00007 -0.00011 -0.00010 -0.00010 -0.00019 -0.00019 0.00005 -0.00011 -0.00011 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00004 0.00005 -0.00013 0.00009 0.00005 -0.00013 0.00009 -0.00005 0.00006 -0.00002 -0.00005 0.00006 -0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00004 0.00000 0.00002 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00006 0.00004 -0.00006 -0.00006 0.00006 -0.00005 0.00007 -0.00004 -0.00005 0.00006 0.00005 0.00004 0.00006 -0.00007 -0.00005 0.00001 -0.00001 0.00002 0.00000 0.00027 0.00027 -0.00010 0.00005 -0.00003 -0.00003 0.00005 -0.00003 -0.00003 0.00003 -0.00020 -0.00020 -0.00029 -0.00029 0.00001 -0.00005 -0.00005 0.00002 -0.00005 -0.00005 -0.00007 -0.00007 0.00016 0.00002 -0.00005 -0.00005 -0.00007 -0.00007 0.00016 -0.00002 0.00015 -0.00013 -0.00002 0.00015 -0.00013 -0.00012 -0.00012 0.00023 -0.00011 -0.00012 0.00023 -0.00010 0.00002 0.00009 -0.00010 0.00002 0.00008 0.00000 0.00007 -0.00007 0.00007 0.00015 0.00000 -0.00007 0.00001 -0.00014 0.00000 0.00000 -0.00005 -0.00005 0.00005 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00007 -0.00004 0.00007 0.00007 -0.00007 0.00007 -0.00007 0.00004 0.00005 -0.00007 -0.00006 -0.00006 -0.00007 0.00008 0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00018 0.00017 -0.00079 -0.00084 -0.00020 -0.00021 -0.00084 -0.00019 -0.00021 -0.00011 -0.00034 -0.00035 -0.00065 -0.00065 0.00014 -0.00029 -0.00029 0.00010 -0.00017 -0.00014 0.00026 0.00029 -0.00025 0.00010 -0.00016 -0.00015 0.00028 0.00027 -0.00025 -0.00009 0.00033 -0.00023 -0.00010 0.00033 -0.00024 0.00012 -0.00055 0.00046 0.00012 -0.00055 0.00046 -0.00021 0.00033 -0.00011 -0.00021 0.00032 -0.00011 -0.00002 -0.00036 0.00030 -0.00034 -0.00067 -0.00001 0.00032 -0.00002 0.00064 0.00003 -0.00038 -0.00008 -0.00048 0.00010 -0.00031 0.00003 0.00058 -0.00006 0.00049 0.00011 0.00066 -0.00003 -0.00043 0.00027 -0.00013 0.00466 -0.00559 0.00418 -0.00608 -0.00578 0.00576 -0.00512 0.00642 -0.00396 -0.00455 0.00592 0.00533 0.00463 0.00557 -0.00649 -0.00554 0.00036 -0.00064 0.00098 -0.00001 0.00045 0.00044 -0.00090 -0.00080 -0.00023 -0.00024 -0.00079 -0.00023 -0.00024 -0.00009 -0.00054 -0.00054 -0.00094 -0.00093 0.00015 -0.00034 -0.00034 0.00012 -0.00022 -0.00019 0.00019 0.00022 -0.00009 0.00012 -0.00021 -0.00020 0.00021 0.00020 -0.00009 -0.00012 0.00048 -0.00036 -0.00012 0.00049 -0.00037 -0.00002 -0.00068 0.00067 -0.00002 -0.00069 0.00067 -0.00032 0.00034 -0.00003 -0.00032 0.00034 -0.00002 -0.00003 -0.00029 0.00023 -0.00026 -0.00052 -0.00001 0.00025 -0.00001 0.00050 0.00003 -0.00038 -0.00013 -0.00054 0.00015 -0.00026 0.00003 0.00058 -0.00012 0.00043 0.00016 0.00071 -0.00003 -0.00044 0.00027 -0.00014 0.00463 -0.00552 0.00414 -0.00601 -0.00572 0.00569 -0.00506 0.00634 -0.00392 -0.00450 0.00585 0.00527 0.00457 0.00550 -0.00641 -0.00548 0.00035 -0.00063 0.00097 -0.00001 2.40410 2.40410 3.02430 2.89270 2.08444 2.08445 2.89270 2.08444 2.08444 2.60135 2.78540 2.78540 2.84338 2.84338 2.59099 2.07241 2.07242 1.49762 2.00617 2.00619 2.01486 2.01490 1.90122 1.49762 2.00618 2.00618 2.01490 2.01487 1.90123 1.64397 2.48148 2.15773 1.64397 2.48148 2.15774 2.18091 2.12321 1.97904 2.18091 2.12321 1.97904 2.14640 2.01621 2.12058 2.14640 2.01621 2.12058 -0.00005 -2.02759 2.02745 -2.02755 2.22810 -0.00005 2.02750 -0.00004 -2.22819 0.00005 3.14144 2.01914 -1.12266 -2.01906 1.12232 0.00005 -3.14126 2.01916 -1.12215 -2.01904 1.12283 -0.00006 3.14133 -3.14149 -0.00011 0.00356 3.13731 -3.13829 -0.00454 -0.00421 -3.13716 3.13772 0.00477 3.13850 -0.00356 0.00446 -3.13760 -3.13805 0.00419 -0.00478 3.13747 0.00019 3.14109 -3.14090 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000301 0.000075 0.009999 0.002162 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.224852e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 3 4 4 4 5 5 6 7 8 9 9 10 7 8 4 5 11 12 6 13 14 6 7 8 9 10 10 15 16 1.272 1.272 1.6009 1.5312 1.1032 1.1032 1.5312 1.1032 1.1032 1.3766 1.4743 1.4743 1.5051 1.5051 1.371 1.0969 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 A22 A23 A24 A25 A26 A27 A28 A29 A30 4 4 4 5 5 11 3 3 3 6 6 13 3 3 6 4 4 5 1 1 5 2 2 6 7 7 10 8 8 9 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 11 12 11 12 12 6 13 14 13 14 14 6 7 7 5 8 8 5 9 9 6 10 10 10 15 15 9 16 16 85.8007 114.9577 114.9569 115.4322 115.4328 108.9371 85.8006 114.9577 114.9568 115.4332 115.4318 108.9373 94.1992 142.1509 123.6499 94.1995 142.1502 123.6503 124.958 121.6899 113.352 124.9577 121.6902 113.3519 122.998 115.5004 121.5016 122.9979 115.5007 121.5015 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 5 5 11 11 11 12 12 12 4 4 11 11 12 12 3 3 13 13 14 14 3 3 7 7 3 3 6 6 4 4 5 5 1 1 5 5 2 2 6 6 7 7 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 6 13 14 6 13 14 6 13 14 6 7 6 7 6 7 5 8 5 8 5 8 4 8 4 8 1 9 1 9 2 10 2 10 10 15 10 15 9 16 9 16 8 16 8 -0.0013 -116.1559 116.1515 -116.1549 127.6905 -0.002 116.1528 -0.0019 -127.6944 0.0015 180.0126 115.6957 -64.2931 -115.6921 64.3191 0.0015 -180.0138 115.6959 -64.3194 -115.6917 64.293 -0.0015 180.0098 -180.0098 0.0015 -0.0613 180.0708 -180.0479 0.0842 0.0865 -180.0717 180.0682 -0.0901 180.0474 0.0541 -0.0798 -180.0732 -180.0593 -0.075 0.0932 180.0774 -0.009 180.0077 -180.016 -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 = -0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:3,4,9,10,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:16O1O1CCC3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s4s5;s1s5;s2s6;s7;s8s9;s3;s3;s4;s4;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 5.426200 0.000000 3.373894 4.457255 0.000000 4.457311 3.373674 1.563700 0.000000 2.410589 3.611673 1.497123 2.079830 0.000000 3.611718 2.410481 2.079914 1.497070 1.333100 0.000000 1.226087 4.201917 2.798602 3.533631 1.467078 2.473990 0.000000 4.201796 1.226201 3.533626 2.798492 2.473909 1.466990 2.976700 0.000000 2.365952 3.589587 3.963616 4.220127 2.469406 2.808565 1.496752 2.497472 0.000000 3.589515 2.366081 4.220233 3.963560 2.808616 2.469404 2.497578 1.496719 1.342900 0.000000 3.652673 5.169485 1.095319 2.248430 2.212544 2.860705 3.292968 4.264352 4.537891 4.889241 0.000000 3.653029 5.169072 1.095357 2.248427 2.212519 2.860281 3.293084 4.264023 4.538091 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6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13250 0.85914 0.98037 0.84824 1.08938 1.36898 0.92051 0.18838 0.43071 0.32593 1.13250 0.85914 0.98038 0.84829 1.08932 1.36898 0.92049 0.18845 0.43075 0.32596 1.17424 0.81420 0.72914 0.63538 0.86840 0.86735 0.94925 0.11050 0.11588 0.26585 1.17424 0.81420 0.72913 0.63541 0.86843 0.86732 0.94924 0.11051 0.11585 0.26584 1.17440 0.81372 0.76274 0.41803 0.94080 0.90816 0.75137 -0.11774 -0.01214 0.18539 1.17440 0.81372 0.76275 0.41790 0.94082 0.90820 0.75139 -0.11769 -0.01220 0.18538 1.17451 0.81373 0.79324 0.32682 0.87825 0.94048 0.70204 0.09286 0.11991 0.17176 1.17451 0.81373 0.79324 0.32685 0.87822 0.94049 0.70203 0.09282 0.11987 0.17179 1.17445 0.81397 0.76410 0.53547 0.94781 0.92961 0.72684 0.00760 0.13300 0.22522 1.17444 0.81397 0.76410 0.53544 0.94779 0.92964 0.72687 0.00757 0.13308 0.22522 0.51212 0.23479 0.51209 0.23483 0.51210 0.23483 0.51208 0.23484 0.51394 0.22147 0.51395 0.22143 -0.0003 1.2759 -0.0009 1.2759 -76.1645 -46.3263 -55.5035 0.0055 -0.0009 0.0002 -16.8331 13.0052 3.8279 0.0055 -0.0009 0.0002 -0.0004 -12.5804 0.0039 -0.0059 9.6631 -0.0041 -0.0004 2.3957 -0.0026 -0.0014 -1023.8722 -708.1797 -67.9277 0.0407 0.0014 0.0005 0.0201 -0.0004 -0.0053 -255.5249 -138.6644 -137.0254 0.0012 -0.0013 -0.0023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:3,4,9,10,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:16O1O1CCC3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s4s5;s1s5;s2s6;s7;s8s9;s3;s3;s4;s4;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 5.553698 0.000000 3.413667 4.532523 0.000000 4.532531 3.413652 1.600867 0.000000 2.437246 3.685854 1.531174 2.132671 0.000000 3.685849 2.437246 2.132667 1.531173 1.376620 0.000000 1.271956 4.282172 2.843034 3.591956 1.474254 2.513494 0.000000 4.282170 1.271959 3.591956 2.843027 2.513500 1.474255 3.010446 0.000000 2.427919 3.675458 4.018286 4.282685 2.489580 2.843474 1.505150 2.528403 0.000000 3.675458 2.427921 4.282689 4.018280 2.843481 2.489576 2.528407 1.505147 1.371014 0.000000 3.672235 5.248527 1.103162 2.295665 2.238802 2.915072 3.327424 4.323624 4.584213 4.948369 0.000000 3.671941 5.248147 1.103168 2.295661 2.238814 2.915054 3.327547 4.323692 4.583572 4.947733 1.795505 0.000000 5.248255 3.671815 2.295665 1.103161 2.915083 2.238812 4.323721 3.327542 4.947769 4.583562 3.103848 2.531813 0.000000 5.248431 3.672321 2.295659 1.103168 2.915046 2.238800 4.323593 3.327411 4.948321 4.584205 2.531810 3.103859 1.795506 0.000000 2.647161 4.581230 4.973000 5.362882 3.471945 3.939505 2.211350 3.531030 1.096852 2.157383 5.467379 5.466459 6.021262 6.022055 0.000000 4.581226 2.647169 5.362886 4.972996 3.939512 3.471945 3.531033 2.211350 2.157382 1.096853 6.022114 6.021217 5.466440 5.467382 2.517272 0.000000 1.8641696 1.4358401 0.8196518 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 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= 2628 NPrTT= 13758 LenC2= 2534 LenP2D= 9463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.95D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -458.051368127750 -458.106796578080 -0.055428450329 -458.180127700157 -0.073331122077 -457.862732552903 0.317395147254 -458.201409641968 -0.338677089065 -458.228683793001 -0.027274151033 -458.229631137696 -0.000947344695 -458.229641618155 -0.000010480458 -458.229642256632 -0.000000638477 -458.229635564414 0.000006692218 -458.229634277979 0.000001286435 -458.229635769055 -0.000001491076 -458.229635767225 0.000000001830 -458.229635778310 -0.000000011086 -458.229635779921 -0.000000001611 -458.229635779941 -0.000000000019 -458.229635779942 -0.000000000001 -458.229635780 17 4.568679500398e+02 -2.022811008745e+03 6.312194478440e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21039175. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34013478e-04 5.01977956e-01 -3.42527316e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.062977504 0.003005853 0.000016163 0.062816032 0.002969596 0.000009016 -0.012833272 0.016771742 -0.000023109 0.012885588 0.016833709 0.000038894 -0.043435610 -0.011269919 0.000061241 0.043363301 -0.011284136 -0.000048704 0.048562207 -0.005471596 -0.000058526 -0.048356538 -0.005466926 -0.000024754 -0.014919413 -0.000620318 0.000028593 0.014910054 -0.000597236 0.000019388 -0.003725506 0.001426269 -0.003754454 -0.003706909 0.001413725 0.003738479 0.003715149 0.001421023 0.003733549 0.003694810 0.001390566 -0.003724065 -0.006922702 -0.005252304 -0.000005751 0.006930313 -0.005270048 -0.000005959 0.062977504 0.019535767 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -458.240513930562 -458.240482731548 0.000031199014 -458.240534950552 -0.000052219004 -458.240565726698 -0.000030776146 -458.240566265172 -0.000000538475 -458.240566301096 -0.000000035924 -458.240566309383 -0.000000008287 -458.240566311084 -0.000000001701 -458.240566311103 -0.000000000019 -458.240566311109 -0.000000000006 -458.240566311113 -0.000000000004 -458.240566311 11 4.560874850218e+02 -2.005680168448e+03 6.231511576314e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21037968. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 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= 6328 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 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 -18.784119 -18.784116 -10.015226 -10.015200 -9.948661 -9.948204 -9.947446 -9.947024 -9.932235 -9.932199 -0.971084 -0.969394 -0.830692 -0.761624 -0.659252 -0.657046 -0.606636 -0.546603 -0.540935 -0.472773 -0.445380 -0.444003 -0.404808 -0.399608 -0.389334 -0.380854 -0.371696 -0.352096 -0.344655 -0.334606 -0.326179 -0.276965 -0.258677 -0.227839 -0.225097 -0.170301 -0.063268 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107 108 109 110 111 112 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13259 0.85907 0.98398 0.86830 1.05807 1.36809 0.91530 0.20727 0.44266 0.33538 1.13259 0.85907 0.98398 0.86830 1.05808 1.36808 0.91530 0.20728 0.44265 0.33538 1.17431 0.81422 0.72876 0.65476 0.85584 0.84916 0.94441 0.11811 0.11740 0.25128 1.17431 0.81422 0.72876 0.65476 0.85588 0.84913 0.94441 0.11811 0.11739 0.25128 1.17448 0.81378 0.76235 0.45430 0.92244 0.89727 0.73733 -0.11112 -0.01789 0.19857 1.17448 0.81378 0.76235 0.45430 0.92244 0.89727 0.73733 -0.11111 -0.01790 0.19857 1.17458 0.81378 0.79071 0.36674 0.86305 0.92935 0.69326 0.07562 0.11375 0.18279 1.17458 0.81378 0.79071 0.36674 0.86305 0.92935 0.69326 0.07560 0.11376 0.18279 1.17448 0.81401 0.76310 0.55266 0.93421 0.92238 0.72256 0.00722 0.12777 0.22788 1.17448 0.81401 0.76310 0.55266 0.93418 0.92241 0.72256 0.00716 0.12782 0.22788 0.50870 0.24149 0.50870 0.24156 0.50870 0.24156 0.50869 0.24149 0.50799 0.23119 0.50799 0.23120 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C C C H H H H H H -0.170721 -0.170721 -0.508253 -0.508253 0.168488 0.168490 -0.003618 -0.003618 -0.246265 -0.246265 0.249814 0.249737 0.249741 0.249811 0.260816 0.260816 0.00000 9.30556830e-05 4.69184438e-01 -1.15932364e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 1.1925 -0.0003 1.1925 -77.1034 -45.9911 -56.0350 0.0063 0.0009 -0.0030 -17.3936 13.7187 3.6748 0.0063 0.0009 -0.0030 0.0041 -12.9183 0.0687 -0.0072 10.1719 0.0287 0.0001 2.7375 0.0313 -0.0001 -1075.1562 -723.6918 -69.2468 0.0586 0.0472 0.0117 -0.0547 0.0296 0.0057 -261.5155 -145.2090 -140.2758 -0.0062 0.0100 0.0009 0 -458.2405663 2.986E-9 1.514E-4 -12.9316834,10.1995465,2.7321369,0.0046856,0.0006788,-0.002256 C01 [X(C8H6O2)] 0.0000931 0.4691844 -0.0001159 @ 0.000008207 -0.000075834 -0.000085401 -0.000010625 -0.000076049 -0.000104247 0.000197531 -0.000322644 0.000011955 -0.000198912 -0.000323121 0.000005721 -0.000023820 0.000241330 -0.000094399 0.000025842 0.000240692 -0.000118883 0.000285186 0.000039566 0.000261161 -0.000283446 0.000040963 0.000320191 -0.000338008 0.000024504 -0.000093284 0.000337379 0.000022683 -0.000121164 0.000035009 0.000012079 0.000074497 0.000031732 0.000011616 -0.000079806 -0.000030357 0.000013528 -0.000076270 -0.000035872 0.000010715 0.000077760 0.000088435 0.000069786 0.000011907 -0.000088279 0.000070185 0.000010261 128.08440000000002 AuxInfo=1/0/N:3,4,9,10,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:16O1O1CCC3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s4s5;s1s5;s2s6;s7;s8s9;s3;s3;s4;s4;s9;s10;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000144823 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:3,4,9,10,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:16O1O1CCC3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s4s5;s1s5;s2s6;s7;s8s9;s3;s3;s4;s4;s9;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5273.inp" -scrdir="/scratch/" chk=000144823-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 000144823 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 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 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 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 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| 0.000337 0.000151 0.002334 0.000838 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.579172e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 468.2009788129 112 264 112 35 35 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:3,4,9,10,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:16O1O1CCC3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s4s5;s1s5;s2s6;s7;s8s9;s3;s3;s4;s4;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 5.553697 0.000000 3.413666 4.532523 0.000000 4.532530 3.413652 1.600867 0.000000 2.437246 3.685854 1.531174 2.132671 0.000000 3.685849 2.437246 2.132668 1.531173 1.376620 0.000000 1.271956 4.282171 2.843033 3.591956 1.474254 2.513494 0.000000 4.282169 1.271959 3.591956 2.843028 2.513500 1.474255 3.010446 0.000000 2.427918 3.675459 4.018286 4.282686 2.489580 2.843474 1.505150 2.528403 0.000000 3.675457 2.427921 4.282689 4.018280 2.843481 2.489576 2.528408 1.505146 1.371014 0.000000 3.672235 5.248527 1.103162 2.295665 2.238802 2.915073 3.327424 4.323624 4.584213 4.948370 0.000000 3.671941 5.248147 1.103168 2.295660 2.238814 2.915054 3.327547 4.323693 4.583572 4.947733 1.795504 0.000000 5.248254 3.671815 2.295665 1.103161 2.915083 2.238811 4.323720 3.327542 4.947768 4.583561 3.103848 2.531813 0.000000 5.248431 3.672321 2.295659 1.103168 2.915046 2.238800 4.323593 3.327412 4.948321 4.584205 2.531810 3.103859 1.795506 0.000000 2.647160 4.581229 4.972999 5.362882 3.471945 3.939504 2.211350 3.531029 1.096852 2.157383 5.467379 5.466459 6.021262 6.022055 0.000000 4.581226 2.647169 5.362886 4.972996 3.939512 3.471944 3.531033 2.211350 2.157382 1.096853 6.022114 6.021217 5.466439 5.467382 2.517272 0.000000 C8H6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:3,4,9,10,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:16O1O1CCC3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s4s5;s1s5;s2s6;s7;s8s9;s3;s3;s4;s4;s9;s10;/rC:;;;;;;;;;;;;;;;; 1.8641696 1.4358403 0.8196519 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= 2628 NPrTT= 13758 LenC2= 2534 LenP2D= 9463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.95D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -458.069372220483 -458.116303014847 -0.046930794364 -458.189844291828 -0.073541276981 -457.843050716093 0.346793575735 -458.210343438930 -0.367292722837 -458.239642811821 -0.029299372892 -458.240589222637 -0.000946410815 -458.240598726914 -0.000009504278 -458.240599170683 -0.000000443769 -458.240566129587 0.000033041096 -458.240564963249 0.000001166338 -458.240566307577 -0.000001344328 -458.240566301194 0.000000006383 -458.240566310053 -0.000000008859 -458.240566311177 -0.000000001124 -458.240566311207 -0.000000000030 -458.240566311211 -0.000000000004 -458.240566311 17 4.560874863767e+02 -2.005680207834e+03 6.231511763334e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21038152. IVT= 57742 IEndB= 57742 NGot= 402653184 MDV= 382570487 LenX= 382570487 LenY= 382557502 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21031267. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.28D-15 1.96D-09 XBig12= 9.34D+02 2.44D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.28D-15 1.96D-09 XBig12= 4.07D+02 4.25D+00. 48 vectors produced by pass 2 Test12= 5.28D-15 1.96D-09 XBig12= 2.71D+00 2.37D-01. 48 vectors produced by pass 3 Test12= 5.28D-15 1.96D-09 XBig12= 3.16D-03 1.18D-02. 39 vectors produced by pass 4 Test12= 5.28D-15 1.96D-09 XBig12= 8.03D-07 1.72D-04. 9 vectors produced by pass 5 Test12= 5.28D-15 1.96D-09 XBig12= 2.97D-11 9.45D-07. 1 vectors produced by pass 6 Test12= 5.28D-15 1.96D-09 XBig12= 2.27D-15 7.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 241 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.480 0.000 91.239 -0.006 -0.005 43.110 478.059 -0.002 134.859 -0.023 -0.011 66.996 (Enter /mnt/data/applications/G09/g09/l716.exe) PT349.800S 2017-07-22T00:01:16.000+02:00 -18.78412 -18.78412 -10.01523 -10.01520 -9.94866 -9.94820 -9.94745 -9.94702 -9.93223 -9.93220 -0.97108 -0.96939 -0.83069 -0.76162 -0.65925 -0.65705 -0.60664 -0.54660 -0.54093 -0.47277 -0.44538 -0.44400 -0.40481 -0.39961 -0.38933 -0.38085 -0.37170 -0.35210 -0.34466 -0.33461 -0.32618 -0.27696 -0.25868 -0.22784 -0.22510 -0.17030 -0.06327 -0.04326 0.05207 0.06121 0.06837 0.09648 0.11720 0.12550 0.13611 0.14003 0.14968 0.15691 0.18355 0.20789 0.21062 0.23844 0.24283 0.25379 0.25919 0.27823 0.28317 0.28372 0.30314 0.31174 0.32157 0.32788 0.34333 0.35814 0.36697 0.38695 0.41926 0.41927 0.41974 0.44609 0.44915 0.46529 0.47948 0.53374 0.54249 0.54543 0.57940 0.62609 0.66579 0.68085 0.71986 0.74535 0.75229 0.76929 0.78907 0.79811 0.85735 0.91613 0.92200 0.93982 0.96908 1.06150 1.06264 1.07258 1.09387 1.10943 1.13070 1.20166 1.35543 1.39749 1.62406 1.71054 22.24589 22.49073 22.53687 22.53809 22.57797 22.59676 22.66196 22.74793 41.50583 41.53816 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C C C H H H H H H -0.170720 -0.170722 -0.508253 -0.508253 0.168487 0.168491 -0.003618 -0.003617 -0.246265 -0.246265 0.249814 0.249737 0.249741 0.249811 0.260816 0.260816 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.170720 -0.170722 -0.008702 -0.008702 0.168487 0.168491 -0.003618 -0.003617 0.014551 0.014551 0.00000 2.20130160e-06 4.69184061e-01 -1.16252878e-04 1.29480387e+02 -1.78406885e-04 9.12390589e+01 -6.30056016e-03 -5.41249603e-03 4.31098805e+01 -4.7652 0.0001 0.0004 0.0005 4.6108 13.1974 97.4816 150.3620 177.7557 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 97.4785 150.3618 177.7550 250.6105 271.3810 339.0883 412.9745 443.9694 533.6150 575.5408 577.7484 612.9558 738.3401 762.5781 784.4787 849.5776 875.7013 967.4083 990.4216 1006.7276 1013.5157 1054.9177 1073.9663 1118.4575 1178.4793 1180.2839 1200.0145 1324.4357 1335.3449 1358.7384 1431.9489 1441.2640 1530.7725 1565.0823 1578.5428 1642.7457 3022.4307 3029.2322 3085.6027 3100.4405 3133.3638 3158.9428 9.2300 2.3357 3.4666 4.9978 3.9306 10.2853 2.9503 11.3019 7.2948 2.1772 4.1616 6.3262 6.5389 1.1686 5.0704 1.8811 3.2181 6.1248 1.2937 3.2572 2.0577 1.1662 3.6367 1.1347 1.3058 1.4668 1.5364 1.7712 6.2698 4.4313 1.1041 1.1366 11.2841 10.1263 7.7476 8.5974 1.0571 1.0620 1.1066 1.1047 1.0866 1.0995 0.0517 0.0311 0.0645 0.1849 0.1706 0.6968 0.2965 1.3125 1.2238 0.4249 0.8184 1.4004 2.1002 0.4004 1.8385 0.8000 1.4540 3.3773 0.7477 1.9450 1.2453 0.7646 2.4714 0.8363 1.0685 1.2039 1.3035 1.8305 6.5871 4.8201 1.3339 1.3911 15.5790 14.6141 11.3745 13.6696 5.6895 5.7415 6.2073 6.2565 6.2858 6.4647 11.4138 0.0000 3.9149 0.6905 0.0000 17.3018 0.0000 1.4290 0.1286 0.0080 0.4303 2.4239 1.0071 27.8432 0.0000 42.1622 0.9247 0.0105 0.0000 74.6128 0.0000 0.2461 27.1533 0.0000 2.8067 6.3100 21.7296 3.4980 37.0029 1.5748 14.1289 20.5852 5.4673 282.7515 38.1746 21.6225 10.7684 18.3148 0.0000 22.2037 1.1457 10.5751 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.43 0.00 0.00 0.43 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.00 0.00 -0.30 -0.01 0.03 -0.07 0.01 -0.03 -0.07 -0.01 -0.03 -0.07 0.01 0.03 -0.07 0.00 0.00 -0.43 0.00 0.00 -0.43 0.00 0.00 -0.10 0.00 0.00 0.10 0.00 0.00 0.19 0.00 0.00 -0.19 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 -0.27 0.09 0.38 0.27 -0.09 0.38 0.27 0.09 -0.38 -0.27 -0.09 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 0.27 0.00 0.00 0.27 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 -0.12 0.00 0.00 -0.12 0.02 -0.28 -0.28 -0.02 0.28 -0.27 0.02 0.28 -0.27 -0.02 -0.28 -0.28 0.00 0.00 -0.29 0.00 0.00 -0.29 -0.07 -0.24 0.00 -0.07 0.24 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