Gaussian 09 GINC-KIMIK2031 CBGUSER 000000695 EM64L-G09RevD.01 13-Apr-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 207.01176099999992 -1 1 AuxInfo=1/0/N:11,10,12,13,3,4,7,8,5,6,9,2,1/E:(7,8)(9,10)/CRV:4.3,7.1,8.1,11.1,13.4/rA:21P4OOOOOO1O1O1CCCC3HHHHHHHH/rB:s1;;;s1;s1;;;s1;s3;s2s10;s4s10;s7s8s12;s10;s11;s11;s12;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31711.inp" -scrdir="/scratch/" chk=000000695.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 000000695 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 31 16 16 16 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 3 3 4 4 5 6 7 8 10 10 10 11 11 12 12 2 5 6 9 11 10 18 12 19 20 21 13 13 11 12 14 15 16 13 17 1.6155 1.617 1.6172 1.5008 1.4245 1.4288 0.9725 1.4309 0.9728 0.9809 0.9807 1.2656 1.2612 1.5253 1.5299 1.0971 1.0952 1.0955 1.5375 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 2 5 5 6 1 10 12 1 1 3 3 3 11 11 12 2 2 2 10 10 15 4 4 4 10 10 13 7 7 8 1 1 1 1 1 1 2 3 4 5 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 5 6 9 6 9 9 11 18 19 20 21 11 12 14 12 14 14 10 15 16 15 16 16 10 13 17 13 17 17 8 12 12 103.8083 102.6787 115.105 103.2937 115.3162 114.9789 118.2559 107.4979 107.5157 118.9344 118.9419 109.4659 109.3815 106.8566 112.8739 109.9195 108.1578 108.7031 111.8552 108.5359 110.6684 110.2641 106.7833 108.46 106.1727 105.7001 120.1019 108.272 107.2638 129.1271 114.3131 116.5596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 9 2 6 9 2 5 9 1 1 1 18 18 18 19 19 19 3 3 3 12 12 12 14 14 14 3 3 3 11 11 11 14 14 14 4 4 10 10 17 17 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 2 2 2 5 5 5 6 6 6 11 11 11 10 10 10 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 20 20 20 21 21 21 10 15 16 11 12 14 10 13 17 2 15 16 2 15 16 2 15 16 4 13 17 4 13 17 4 13 17 7 8 7 8 7 8 53.0286 -54.3086 -179.9988 175.8946 -77.229 49.0543 -173.769 78.5011 -47.997 150.0007 27.5021 -90.054 -57.6167 178.2323 61.3743 60.6894 -69.6523 176.6135 179.1989 -57.5875 60.3335 -58.7193 64.4943 -177.5847 62.1204 -174.666 -56.7451 -57.4703 64.7342 -171.7159 -179.5995 -57.395 66.1549 58.5624 -179.2331 -55.6832 66.9576 -113.1747 -56.3553 123.5123 179.612 -0.5203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 126 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 21 21 21 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= 4851 NPrTT= 24606 LenC2= 4424 LenP2D= 14841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.87D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 56 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00330 0.00536 0.00812 0.01087 0.01611 0.01892 0.02979 0.03843 0.04778 0.04939 0.05893 0.06245 0.06941 0.07422 0.07923 0.08420 0.10124 0.10552 0.11343 0.12365 0.13470 0.14103 0.15345 0.16585 0.16828 0.17988 0.19371 0.19942 0.20048 0.21176 0.21792 0.25443 0.27281 0.28699 0.30192 0.31588 0.33723 0.34019 0.34299 0.34889 0.35295 0.36666 0.38522 0.42418 0.44461 0.44825 0.49727 0.51342 0.52935 0.54622 0.69269 0.77096 0.83124 1.70391 1.85485 7.92011 RFO step: Lambda=-1.26784751D-06. 1 2 3 0.00227749 0.00000904 0.00000000 0.00000506 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 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 3.29745 3.34191 3.11027 2.99536 2.79528 2.77621 1.88540 2.78984 1.91321 1.87402 2.35141 2.41503 2.50798 2.89933 2.94464 2.10069 2.08820 2.08398 2.94818 2.08876 1.71699 1.89624 1.91469 1.81344 1.99117 2.09218 2.07466 1.81656 1.78865 1.92780 2.22264 1.85633 1.90203 1.91874 2.06282 1.87468 1.84721 1.90938 1.95965 1.85286 1.96193 1.87897 1.89602 1.84063 1.85884 1.92480 2.01888 1.91195 1.90628 2.17368 2.04198 2.06718 1.10793 -0.77386 -3.09135 -2.57619 -0.62706 1.68158 0.57838 -1.23675 2.79792 1.97272 -0.21812 -2.28756 2.92337 0.68179 -1.33541 2.13846 -0.01561 -2.08203 2.78767 -1.30600 0.78146 -1.35204 0.83749 2.92495 0.73383 2.92335 -1.27237 -0.93241 1.11636 -3.00370 -3.05272 -1.00396 1.15917 1.13034 -3.10408 -0.94095 0.15998 -2.95501 -1.87859 1.28960 2.23851 -0.87648 -0.00030 -0.00008 -0.00004 0.00015 -0.00015 0.00005 -0.00002 0.00012 0.00001 -0.00003 -0.00012 0.00003 0.00030 -0.00007 0.00002 -0.00001 0.00004 0.00001 -0.00009 -0.00002 0.00004 -0.00034 0.00016 0.00019 -0.00009 0.00003 -0.00048 0.00000 0.00002 0.00010 0.00002 -0.00002 0.00018 -0.00004 -0.00024 0.00016 -0.00003 -0.00008 -0.00003 0.00010 -0.00010 0.00013 -0.00001 0.00007 0.00007 -0.00004 -0.00012 0.00000 0.00002 0.00006 0.00003 -0.00009 0.00005 -0.00008 0.00002 0.00007 -0.00023 -0.00010 0.00007 0.00007 0.00000 -0.00025 -0.00004 -0.00008 -0.00011 0.00008 0.00004 -0.00002 0.00004 0.00000 0.00015 -0.00001 0.00000 0.00020 0.00004 0.00006 0.00013 -0.00003 -0.00001 0.00001 0.00007 0.00001 0.00006 0.00013 0.00007 0.00003 0.00010 0.00004 0.00005 0.00006 -0.00002 -0.00001 0.00005 0.00006 -0.00003 0.00076 -0.00017 0.00005 0.00022 0.00009 0.00008 0.00019 -0.00004 0.00010 -0.00042 0.00001 0.00020 0.00015 0.00041 0.00002 0.00030 -0.00009 -0.00063 0.00004 0.00057 -0.00076 0.00047 0.00048 -0.00088 0.00017 -0.00043 -0.00040 -0.00031 -0.00071 0.00171 -0.00051 -0.00022 -0.00003 0.00096 0.00029 -0.00051 0.00106 -0.00016 -0.00037 -0.00017 -0.00052 0.00010 -0.00023 0.00000 0.00007 0.00055 0.00002 -0.00040 0.00024 0.00008 -0.00033 0.00077 0.00022 0.00023 0.00016 -0.00033 -0.00037 0.00633 0.00576 0.00641 -0.00326 -0.00373 -0.00354 0.00106 0.00036 0.00111 -0.00020 -0.00072 -0.00028 -0.00124 -0.00076 -0.00107 -0.00128 -0.00080 -0.00112 -0.00109 -0.00061 -0.00092 0.00038 0.00053 0.00042 0.00055 0.00070 0.00059 -0.00004 0.00011 0.00000 -0.00010 0.00034 -0.00013 0.00031 -0.00024 0.00020 -0.00047 -0.00035 -0.00004 0.00006 -0.00011 0.00011 -0.00002 0.00021 0.00011 -0.00007 -0.00139 0.00006 0.00010 0.00007 -0.00001 0.00000 0.00000 0.00000 0.00010 -0.00007 -0.00013 -0.00021 0.00021 0.00036 -0.00005 -0.00017 0.00053 0.00025 0.00036 0.00072 -0.00012 -0.00016 0.00015 -0.00009 0.00006 0.00008 -0.00004 0.00022 -0.00011 -0.00028 -0.00011 0.00011 0.00017 0.00011 -0.00004 -0.00001 -0.00031 -0.00008 0.00032 0.00008 -0.00010 0.00002 0.00081 0.00053 0.00077 -0.00315 -0.00333 -0.00330 0.00075 0.00082 0.00069 -0.00084 -0.00079 -0.00076 -0.00006 -0.00011 -0.00010 -0.00008 0.00024 -0.00011 -0.00006 -0.00012 0.00009 0.00004 -0.00002 0.00020 0.00009 0.00003 0.00025 0.00021 0.00006 0.00020 0.00027 0.00012 0.00026 0.00016 0.00001 0.00015 0.00048 0.00055 0.00054 0.00062 0.00061 0.00069 -0.00050 0.00040 -0.00021 0.00011 0.00011 0.00020 0.00006 0.00041 0.00006 0.00003 -0.00181 0.00007 0.00030 0.00022 0.00041 0.00002 0.00030 -0.00009 -0.00052 -0.00003 0.00044 -0.00097 0.00067 0.00084 -0.00093 -0.00001 0.00010 -0.00015 0.00005 0.00001 0.00158 -0.00068 -0.00007 -0.00012 0.00102 0.00036 -0.00055 0.00128 -0.00026 -0.00065 -0.00028 -0.00041 0.00027 -0.00012 -0.00005 0.00006 0.00025 -0.00006 -0.00008 0.00032 -0.00002 -0.00031 0.00158 0.00075 0.00100 -0.00299 -0.00366 -0.00366 0.00708 0.00658 0.00710 -0.00411 -0.00452 -0.00430 0.00101 0.00025 0.00101 -0.00028 -0.00048 -0.00039 -0.00130 -0.00088 -0.00098 -0.00125 -0.00082 -0.00092 -0.00100 -0.00057 -0.00068 0.00059 0.00059 0.00062 0.00082 0.00082 0.00085 0.00012 0.00012 0.00015 0.00038 0.00089 0.00041 0.00093 0.00037 0.00089 3.29695 3.34232 3.11006 2.99547 2.79539 2.77641 1.88545 2.79025 1.91327 1.87405 2.34960 2.41511 2.50828 2.89955 2.94505 2.10071 2.08850 2.08389 2.94765 2.08873 1.71743 1.89527 1.91536 1.81428 1.99024 2.09217 2.07476 1.81641 1.78871 1.92780 2.22422 1.85566 1.90196 1.91862 2.06384 1.87505 1.84667 1.91066 1.95939 1.85221 1.96165 1.87857 1.89629 1.84051 1.85880 1.92485 2.01913 1.91189 1.90621 2.17400 2.04196 2.06687 1.10951 -0.77311 -3.09035 -2.57918 -0.63072 1.67792 0.58546 -1.23017 2.80502 1.96861 -0.22264 -2.29186 2.92438 0.68204 -1.33440 2.13819 -0.01609 -2.08242 2.78636 -1.30687 0.78048 -1.35328 0.83667 2.92402 0.73283 2.92278 -1.27305 -0.93181 1.11696 -3.00307 -3.05191 -1.00314 1.16002 1.13046 -3.10395 -0.94080 0.16036 -2.95412 -1.87818 1.29053 2.23889 -0.87559 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000476 0.000114 0.008251 0.002280 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.944360e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 3 3 4 4 5 6 7 8 10 10 10 11 11 12 12 2 5 6 9 11 10 18 12 19 20 21 13 13 11 12 14 15 16 13 17 1.7449 1.7685 1.6459 1.5851 1.4792 1.4691 0.9977 1.4763 1.0124 0.9917 1.2443 1.278 1.3272 1.5343 1.5582 1.1116 1.105 1.1028 1.5601 1.1053 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0003|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 2 5 5 6 1 10 12 1 1 3 3 3 11 11 12 2 2 2 10 10 15 4 4 4 10 10 13 7 7 8 1 1 1 1 1 1 2 3 4 5 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 5 6 9 6 9 9 11 18 19 20 21 11 12 14 12 14 14 10 15 16 15 16 16 10 13 17 13 17 17 8 12 12 98.3766 108.6465 109.7037 103.9026 114.0857 119.8731 118.8691 104.0813 102.4823 110.4545 127.3479 106.3601 108.9782 109.9354 118.1909 107.4115 105.8375 109.3992 112.2797 106.1613 112.4102 107.6573 108.6341 105.4603 106.5039 110.2828 115.6733 109.5467 109.222 124.5429 116.9969 118.441 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0001|-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 = -0.0001 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 5 6 9 2 6 9 2 5 9 1 1 1 18 18 18 19 19 19 3 3 3 12 12 12 14 14 14 3 3 3 11 11 11 14 14 14 4 4 10 10 17 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 2 2 2 5 5 5 6 6 6 11 11 11 10 10 10 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 11 11 11 20 20 20 21 21 21 10 15 16 11 12 14 10 13 17 2 15 16 2 15 16 2 15 16 4 13 17 4 13 17 4 13 17 7 8 7 8 7 63.4796 -44.339 -177.1212 -147.6049 -35.9277 96.3476 33.1387 -70.8607 160.309 113.0286 -12.4971 -131.0678 167.497 39.0637 -76.5133 122.525 -0.8946 -119.2914 159.7215 -74.8281 44.7746 -77.466 47.9844 167.5871 42.0453 167.4958 -72.9016 -53.4229 63.963 -172.0991 -174.9082 -57.5224 66.4156 64.7637 -177.8504 -53.9125 9.1661 -169.3096 -107.6354 73.8888 128.2574 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.01176099999992 AuxInfo=1/0/N:11,10,12,13,3,4,7,8,5,6,9,2,1/E:(7,8)(9,10)/CRV:4.3,7.1,8.1,11.1,13.4/rA:21P4OOOOOO1O1O1CCCC3HHHHHHHH/rB:s1;;;s1;s1;;;s1;s3;s2s10;s4s10;s7s8s12;s10;s11;s11;s12;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.615505 0.000000 4.966849 3.648687 0.000000 5.524386 4.211546 2.780077 0.000000 1.617024 2.543935 5.291315 6.540170 0.000000 1.617167 2.524264 4.920669 5.342485 2.536256 0.000000 5.150176 4.421023 2.926590 2.831181 5.894697 4.240319 0.000000 4.150037 3.802375 4.297234 3.260572 5.380186 3.166300 2.281833 0.000000 1.500803 2.630520 6.227775 6.339968 2.634894 2.630105 6.298964 4.874129 0.000000 3.853160 2.397720 1.428808 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5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74216 1.22747 0.95172 1.02981 1.03218 0.09617 1.83238 1.83098 1.83257 0.16467 0.16540 0.16499 0.59183 0.57426 0.58993 0.27407 0.28004 0.22339 1.13224 0.85950 0.92680 0.94871 1.08594 1.23135 1.16326 0.31496 0.42718 0.41800 1.13233 0.85945 0.94589 0.91376 1.17469 1.07619 1.20434 0.43843 0.26982 0.39522 1.13226 0.85957 0.93801 0.89983 0.99756 1.31007 1.16481 0.25107 0.50869 0.40727 1.13216 0.85968 0.92114 0.93388 1.10994 1.21347 1.19093 0.35568 0.51390 0.46174 1.13220 0.85960 0.92790 0.94070 1.18065 1.09833 1.22481 0.47009 0.32234 0.48076 1.13243 0.85935 0.95881 0.83243 1.06984 1.26751 1.07202 0.39149 0.48962 0.31906 1.13243 0.85934 0.95897 0.83983 1.08005 1.10419 1.22283 0.40772 0.31730 0.46899 1.13256 0.85916 0.95767 0.97623 1.12728 1.17196 1.08793 0.44166 0.47339 0.39420 1.17440 0.81400 0.74696 0.54259 0.80584 0.92678 0.83713 0.08191 0.18179 0.01479 1.17435 0.81410 0.75041 0.61520 0.83316 0.93471 0.85294 0.05155 0.12037 0.16035 1.17441 0.81395 0.75067 0.56451 0.74890 0.89678 0.92922 0.04508 0.05710 0.22355 1.17451 0.81408 0.79621 0.18925 0.79523 0.86265 0.83912 0.18300 0.14794 0.15669 0.52343 0.28567 0.51213 0.19908 0.52345 0.29477 0.51809 0.25445 0.50683 0.18237 0.48873 0.17066 0.47054 0.13813 0.46986 0.13823 9.0912 -7.2928 3.2005 12.0863 -106.6551 -92.6881 -96.0973 14.2723 20.3643 0.3662 -8.1749 5.7921 2.3829 14.2723 20.3643 0.3662 8.0336 -41.3269 8.2050 0.5458 -8.1382 59.0973 6.4546 -1.9209 10.1992 24.5461 -2440.1513 -744.4868 -414.8752 11.2189 262.0603 83.3953 -3.9996 20.3838 -2.0123 -559.6513 -555.8380 -186.4249 32.3111 16.8125 8.8286 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.01176099999992 AuxInfo=1/0/N:11,10,12,13,3,4,7,5,9,2,8,6,1,21/CRV:4.3,7.1,9.1,13.4,14.2/rA:21P4OOOOOO1OO1CCCC3HHHHHHHH2/rB:s1;;;s1;s1;;;s1;s3;s2s10;s4s10;s7s8s12;s10;s11;s11;s12;s3;s4;s5;s6s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.744934 0.000000 5.034738 3.684280 0.000000 5.393505 4.515222 2.738875 0.000000 1.768465 2.659201 5.498258 6.492361 0.000000 1.645884 2.755036 4.962007 4.764933 2.689817 0.000000 5.619780 5.253080 3.480646 2.582534 6.237817 4.494901 0.000000 3.684316 3.866078 3.890993 3.664993 4.155026 2.420238 2.306089 0.000000 1.585077 2.724393 6.293413 6.393359 2.815650 2.796470 6.954193 5.095324 0.000000 3.765039 2.459588 1.469108 2.415387 4.563777 3.751622 3.487709 3.262794 4.928114 0.000000 2.779422 1.479197 2.404580 3.853626 3.177385 3.183177 4.296908 3.252881 4.089896 1.534259 0.000000 3.983724 3.260083 2.464819 1.476320 5.037689 3.352847 2.424314 2.483444 5.113015 1.558238 2.653466 0.000000 4.344352 4.052219 3.089762 2.433528 5.048622 3.271829 1.277981 1.327165 5.682165 2.639787 3.243307 1.560109 0.000000 4.022561 2.536703 2.123128 2.637521 5.038752 4.266420 4.357416 4.202268 4.882057 1.111637 2.147182 2.146930 3.544733 0.000000 2.800110 2.156045 2.809036 4.191058 2.801045 2.851230 3.937096 2.572700 4.322952 2.206295 1.105030 2.880400 2.894845 3.085484 0.000000 3.534582 2.076600 2.489648 4.543695 3.585916 4.193880 5.071732 4.217820 4.714295 2.143953 1.102794 3.548930 4.154572 2.533788 1.793322 0.000000 3.481820 3.050437 3.416086 2.128993 4.837019 2.827241 3.182538 2.725075 4.379561 2.191431 2.970540 1.105326 2.188869 2.428101 3.263702 3.969088 0.000000 5.677294 4.398604 0.997708 2.132420 6.306250 5.413970 3.161605 4.128287 6.885176 1.966450 3.237614 2.411555 3.064156 2.434875 3.607888 3.451139 3.427245 0.000000 5.914181 5.184853 3.085718 1.012425 6.879155 5.066183 1.855172 3.514656 7.027787 3.046869 4.371876 1.962302 2.197783 3.507339 4.482269 5.073921 2.715555 2.389803 0.000000 2.310123 3.487914 6.059216 6.892694 0.991688 2.704488 6.302315 4.083032 3.298902 5.164730 3.866829 5.418552 5.166590 5.750229 3.266468 4.366901 5.207172 6.817859 7.164822 0.000000 2.596554 3.118775 4.248445 4.048514 3.285769 1.244312 3.328955 1.176922 3.950383 3.265882 2.949194 2.662706 2.149279 4.031095 2.392757 3.993937 2.489153 4.618608 4.160390 3.253000 0.000000 1.1984059 0.4243348 0.3798038 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 24606 LenC2= 4424 LenP2D= 14886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.19D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1098.69532573437 -1096.78284048839 1.912485245976 -1098.71979107135 -1.936950582955 -1099.28528821979 -0.565497148445 -1099.29323506064 -0.007946840848 -1099.30892358283 -0.015688522191 -1099.30976049476 -0.000836911933 -1099.31051218628 -0.000751691519 -1099.31055849409 -0.000046307814 -1099.31056229870 -0.000003804606 -1099.31058214614 -0.000019847443 -1099.31058239101 -0.000000244871 -1099.31058242422 -0.000000033207 -1099.31058254285 -0.000000118630 -1099.31058256816 -0.000000025308 -1099.31058256919 -0.000000001028 -1099.31058256939 -0.000000000207 -1099.31058256939 0.000000000005 -1099.31058256940 -0.000000000013 -1099.31058257 19 1.096676197719e+03 -4.688737144809e+03 1.455814168440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.57677317e+00 -2.86920028e+00 1.25915844e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 15 8 8 8 8 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 -0.020359504 0.010954738 -0.012404125 -0.005389996 -0.012736861 -0.023934932 -0.021023299 0.000763677 0.018058633 -0.018491102 -0.010757071 -0.033212540 0.028722339 -0.046039206 0.043048747 -0.021314368 0.032521075 0.034865571 -0.031888766 -0.005838467 0.039668936 0.021617556 0.040452434 -0.013762527 0.056235065 0.027162774 -0.062841957 0.010786297 0.013784831 -0.006974645 -0.024547927 -0.014352539 0.018043083 0.012387784 0.005105511 -0.012308714 0.015416647 -0.019665052 0.000322148 0.005349632 -0.003243348 -0.013223826 -0.005436975 0.007413299 0.003963067 0.003729593 -0.010791584 0.001026203 0.002279556 -0.001305643 -0.003746470 0.002531452 -0.017285633 0.006238796 -0.008713172 -0.000812937 0.017344465 0.002674899 -0.002401808 0.000868527 -0.004565711 0.007071811 -0.001038441 0.062841957 0.021003661 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1099.44523419310 -1099.44528815527 -0.000053962163 -1099.44528378187 0.000004373400 -1099.44528952784 -0.000005745970 -1099.44528956240 -0.000000034564 -1099.44528961377 -0.000000051371 -1099.44528961954 -0.000000005771 -1099.44528961994 -0.000000000394 -1099.44528961995 -0.000000000015 -1099.44528961999 -0.000000000043 -1099.44528962 10 1.095207732439e+03 -4.658031729189e+03 1.440786832395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.382805 -18.665433 -18.663216 -18.654108 -18.650882 -18.647408 -18.635979 -18.626144 -18.611459 -9.906630 -9.850593 -9.849285 -9.841985 -6.351103 -4.567794 -4.567506 -4.566650 -0.873267 -0.847071 -0.834360 -0.811063 -0.801865 -0.788682 -0.763988 -0.738001 -0.589314 -0.526566 -0.446828 -0.435393 -0.400042 -0.381476 -0.345438 -0.342475 -0.328056 -0.303727 -0.291543 -0.274361 -0.265123 -0.244926 -0.242934 -0.231949 -0.219414 -0.211918 -0.188358 -0.182500 -0.158587 -0.156986 -0.143532 -0.135312 -0.130970 -0.122308 -0.120937 -0.116656 -0.107890 -0.104415 -0.099742 0.074837 0.080823 0.134340 0.153604 0.169026 0.193445 0.200385 0.214385 0.221488 0.237066 0.245934 0.250788 0.255527 0.268139 0.289184 0.296308 0.319204 0.330016 0.355055 0.380216 0.398993 0.421865 0.446013 0.450609 0.474245 0.477604 0.488575 0.499313 0.507282 0.528658 0.532215 0.553224 0.581107 0.590509 0.594722 0.604863 0.649446 0.693511 0.701014 0.732472 0.740600 0.749210 0.763476 0.779461 0.785560 0.806552 0.824514 0.857230 0.879908 0.883330 0.887366 0.909873 0.922620 0.944204 0.961416 0.973518 1.006783 1.026079 1.031613 1.034889 1.061751 1.089500 1.105866 1.114007 1.127855 1.155117 1.177829 1.198106 1.243933 1.263162 1.298172 1.328351 1.435478 1.532264 1.633004 1.667911 1.753979 1.811319 1.814703 1.877575 1.945334 4.727302 4.747001 4.840449 6.273961 22.482789 22.601021 22.691140 22.722575 41.522226 41.565553 41.616213 41.617000 41.630099 41.651248 41.685927 41.716489 166.615167 106.133835 29.118138 29.118817 29.118519 29.118462 29.115674 29.118142 29.117986 29.119410 15.958173 15.958496 15.959291 15.958450 15.610590 14.678239 14.679326 14.673347 2.417107 2.475279 2.456207 2.625976 2.697457 2.804652 2.820391 2.875419 1.803782 1.804070 1.972423 1.976914 1.863807 1.736955 1.704603 1.498452 1.543375 2.303968 1.798757 1.810459 1.647978 2.108728 1.809475 2.286762 2.241506 2.151796 2.181410 2.171163 2.298022 2.213333 2.270456 2.379395 2.319121 2.303644 2.324615 2.264936 2.326101 2.291213 2.469267 2.737103 2.774228 2.323418 2.326959 2.404783 2.213109 2.276520 1.961537 1.987014 1.812285 1.759902 1.651597 1.931263 1.863187 2.198052 1.703494 1.814494 2.274080 1.872604 1.972193 1.512740 1.859164 1.941811 1.788362 2.205470 2.213765 2.383536 2.992116 2.044600 1.989327 2.490808 2.439697 2.278257 1.969719 2.589648 2.852545 2.520931 2.717892 2.597031 2.306898 2.616004 2.533322 2.531088 2.639039 2.486996 2.582664 2.640375 2.795054 2.637335 2.743720 2.715281 2.803891 2.824477 2.956383 2.778523 2.993644 2.896975 2.787863 2.640802 2.842991 2.977878 2.801806 2.882364 2.933520 2.936277 2.875134 2.879867 3.006597 2.875797 2.853331 2.794175 3.161484 3.388678 4.520022 4.673262 5.031932 4.954812 4.934032 5.117507 5.218263 5.297298 11.454761 11.469728 11.529976 25.390118 57.414594 57.401759 57.392195 57.377204 105.857193 105.853350 105.850402 105.848967 105.847721 105.845207 105.841073 105.843929 431.322724 1.095207732439D+03 PT6119.400S 2017-04-13T03:50:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 P O O O O O O O O C C C C H H H H H H H H 1.395975 -0.507942 -0.410114 -0.469132 -0.692544 -0.637365 -0.392545 -0.391652 -0.622038 -0.126188 -0.307159 -0.204165 0.041315 0.190902 0.288790 0.181775 0.227457 0.310797 0.340609 0.391323 0.391902 -1.00000 -18.64741 -18.63598 -18.62614 -18.61146 -9.90663 -9.85059 -9.84928 -9.84199 -6.35110 -4.56779 -4.56751 -4.56665 -0.87327 -0.84707 -0.83436 -0.81106 -0.80186 -0.78868 -0.76399 -0.73800 -0.58931 -0.52657 -0.44683 -0.43539 -0.40004 -0.38148 -0.34544 -0.34248 -0.32806 -0.30373 -0.29154 -0.27436 -0.26512 -0.24493 -0.24293 -0.23195 -0.21941 -0.21192 -0.18836 -0.18250 -0.15859 -0.15699 -0.14353 -0.13531 -0.13097 -0.12231 -0.12094 -0.11666 -0.10789 -0.10441 -0.09974 0.07484 0.08082 0.13434 0.15360 0.16903 0.19345 0.20038 0.21439 0.22149 0.23707 0.24593 0.25079 0.25553 0.26814 0.28918 0.29631 0.31920 0.33002 0.35506 0.38022 0.39899 0.42186 0.44601 0.45061 0.47425 0.47760 0.48857 0.49931 0.50728 0.52866 0.53222 0.55322 0.58111 0.59051 0.59472 0.60486 0.64945 0.69351 0.70101 0.73247 0.74060 0.74921 0.76348 0.77946 0.78556 0.80655 0.82451 0.85723 0.87991 0.88333 0.88737 0.90987 0.92262 0.94420 0.96142 0.97352 1.00678 1.02608 1.03161 1.03489 1.06175 1.08950 1.10587 1.11401 1.12785 1.15512 1.17783 1.19811 1.24393 1.26316 1.29817 1.32835 1.43548 1.53226 1.63300 1.66791 1.75398 1.81132 1.81470 1.87758 1.94533 4.72730 4.74700 4.84045 6.27396 22.48279 22.60102 22.69114 22.72257 41.52223 41.56555 41.61621 41.61700 41.63010 41.65125 41.68593 41.71649 166.61517 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.38280 -18.66543 -18.66322 -18.65411 -18.65088 -18.64741 -18.63598 -18.62614 -18.61146 -9.90663 -9.85059 -9.84928 -9.84199 -6.35110 -4.56779 -4.56751 -4.56665 -0.87327 -0.84707 -0.83436 -0.81106 -0.80186 -0.78868 -0.76399 -0.73800 -0.58931 -0.52657 -0.44683 -0.43539 -0.40004 -0.38148 -0.34544 -0.34248 -0.32806 -0.30373 -0.29154 -0.27436 -0.26512 -0.24493 -0.24293 -0.23195 -0.21941 -0.21192 -0.18836 -0.18250 -0.15859 -0.15699 -0.14353 -0.13531 -0.13097 -0.12231 -0.12094 -0.11666 -0.10789 -0.10441 -0.09974 0.07484 0.08082 0.13434 0.15360 0.16903 0.19345 0.20038 0.21439 0.22149 0.23707 0.24593 0.25079 0.25553 0.26814 0.28918 0.29631 0.31920 0.33002 0.35506 0.38022 0.39899 0.42186 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74226 1.22733 0.95368 1.02836 1.04066 0.22289 1.83040 1.82811 1.82998 0.16520 0.16621 0.16530 0.56340 0.53145 0.55824 0.25321 0.30500 0.22812 1.13244 0.85938 0.93796 0.94781 1.10191 1.13513 1.16023 0.38266 0.42527 0.43503 1.13235 0.85948 0.94338 0.91998 0.98845 1.27588 1.17363 0.23223 0.50385 0.43453 1.13236 0.85947 0.94120 0.92295 0.96225 1.23692 1.23461 0.25050 0.48027 0.47538 1.13243 0.85947 0.93931 0.95724 1.25833 1.09465 1.06550 0.54955 0.40903 0.42422 1.13242 0.85944 0.93011 0.97248 1.11641 1.07255 1.22224 0.45195 0.44914 0.56147 1.13251 0.85924 0.96687 0.86737 1.06801 1.16353 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6.16093033e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3965 -0.4732 1.5660 3.7699 -125.4975 -100.1429 -99.9930 8.1513 18.2562 -1.8062 -16.9530 8.4016 8.5515 8.1513 18.2562 -1.8062 -183.3364 35.8160 15.2863 -24.8274 28.6567 52.1595 -39.1465 15.0950 -9.5916 16.2734 -2942.1265 -805.0208 -486.5596 160.5561 325.8899 3.3806 -25.6722 186.1913 -25.7693 -587.4148 -636.9459 -220.8410 -2.6127 83.4390 21.4144 0 -1099.4452896 7.157E-9 1.041E-4 -12.6041762,6.2463799,6.3577963,6.060292,13.5730413,-1.3428398 C01 [X(C4H8O8P1)] -0.6308412 -0.4640263 0.6123228 @ -0.000145160 -0.000124410 0.000259056 0.000061970 0.000284440 0.000057467 -0.000031010 -0.000013255 0.000040164 -0.000107104 0.000017134 -0.000042886 -0.000166555 0.000031509 -0.000051165 -0.000313903 -0.000182642 -0.000078526 -0.000027798 -0.000026749 0.000027410 0.000287152 0.000130897 0.000029210 0.000141576 0.000056086 -0.000086420 0.000075567 0.000046266 0.000010986 0.000023321 -0.000147440 -0.000031380 0.000114647 0.000127168 0.000003982 -0.000131143 -0.000165359 -0.000099142 -0.000046060 0.000020973 -0.000003317 -0.000011856 0.000036749 0.000025556 0.000004399 -0.000003994 0.000010073 -0.000017548 -0.000061575 -0.000017628 0.000012133 -0.000009805 0.000008226 -0.000012437 0.000013362 -0.000007542 0.000150147 -0.000049103 -0.000041143 0.000139664 0.000019745 -0.000012982 207.01176099999992 AuxInfo=1/0/N:11,10,12,13,3,4,7,5,9,2,8,6,1,21/CRV:4.3,7.1,9.1,13.4,14.2/rA:21P4OOOOOO1OO1CCCC3HHHHHHHH2/rB:s1;;;s1;s1;;;s1;s3;s2s10;s4s10;s7s8s12;s10;s11;s11;s12;s3;s4;s5;s6s8;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000000695 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C4H8O8P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.01176099999992 -1 1 AuxInfo=1/0/N:11,10,12,13,3,4,7,5,9,2,8,6,1,21/CRV:4.3,7.1,9.1,13.4,14.2/rA:21P4OOOOOO1OO1CCCC3HHHHHHHH2/rB:s1;;;s1;s1;;;s1;s3;s2s10;s4s10;s7s8s12;s10;s11;s11;s12;s3;s4;s5;s6s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10039.inp" -scrdir="/scratch/" chk=000000695-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 000000695 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 31 16 16 16 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 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 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| 0.000401 0.000123 0.097744 0.029911 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.796459e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1022.5919198195 154 356 154 56 56 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.01176099999992 AuxInfo=1/0/N:11,10,12,13,3,4,7,5,9,2,8,6,1,21/CRV:4.3,7.1,9.1,13.4,14.2/rA:21P4OOOOOO1OO1CCCC3HHHHHHHH2/rB:s1;;;s1;s1;;;s1;s3;s2s10;s4s10;s7s8s12;s10;s11;s11;s12;s3;s4;s5;s6s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.744934 0.000000 5.034738 3.684280 0.000000 5.393504 4.515222 2.738875 0.000000 1.768465 2.659200 5.498257 6.492360 0.000000 1.645885 2.755036 4.962007 4.764933 2.689816 0.000000 5.619780 5.253079 3.480646 2.582533 6.237816 4.494900 0.000000 3.684316 3.866079 3.890993 3.664993 4.155027 2.420238 2.306089 0.000000 1.585076 2.724393 6.293413 6.393358 2.815650 2.796470 6.954192 5.095324 0.000000 3.765039 2.459588 1.469108 2.415386 4.563777 3.751622 3.487709 3.262795 4.928114 0.000000 2.779422 1.479197 2.404580 3.853625 3.177385 3.183177 4.296907 3.252881 4.089895 1.534259 0.000000 3.983723 3.260083 2.464819 1.476320 5.037689 3.352847 2.424314 2.483444 5.113014 1.558238 2.653465 0.000000 4.344352 4.052219 3.089762 2.433528 5.048622 3.271829 1.277980 1.327165 5.682165 2.639787 3.243307 1.560109 0.000000 4.022560 2.536703 2.123129 2.637521 5.038752 4.266420 4.357415 4.202269 4.882056 1.111637 2.147182 2.146930 3.544732 0.000000 2.800109 2.156045 2.809036 4.191058 2.801045 2.851230 3.937095 2.572700 4.322952 2.206295 1.105031 2.880400 2.894845 3.085484 0.000000 3.534583 2.076601 2.489647 4.543695 3.585916 4.193880 5.071731 4.217820 4.714295 2.143953 1.102795 3.548930 4.154571 2.533788 1.793322 0.000000 3.481820 3.050438 3.416086 2.128993 4.837018 2.827241 3.182537 2.725075 4.379561 2.191431 2.970539 1.105325 2.188869 2.428101 3.263702 3.969088 0.000000 5.677294 4.398603 0.997709 2.132420 6.306250 5.413970 3.161604 4.128287 6.885176 1.966449 3.237614 2.411555 3.064156 2.434876 3.607887 3.451139 3.427245 0.000000 5.914182 5.184853 3.085718 1.012426 6.879155 5.066184 1.855171 3.514656 7.027786 3.046869 4.371876 1.962303 2.197782 3.507339 4.482269 5.073921 2.715555 2.389803 0.000000 2.310123 3.487914 6.059216 6.892694 0.991689 2.704488 6.302315 4.083033 3.298902 5.164731 3.866829 5.418552 5.166590 5.750229 3.266469 4.366901 5.207172 6.817859 7.164823 0.000000 2.596554 3.118775 4.248445 4.048513 3.285770 1.244313 3.328954 1.176922 3.950383 3.265882 2.949194 2.662705 2.149279 4.031095 2.392757 3.993937 2.489152 4.618608 4.160390 3.253001 0.000000 C4H8O8P(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.01176099999992 AuxInfo=1/0/N:11,10,12,13,3,4,7,5,9,2,8,6,1,21/CRV:4.3,7.1,9.1,13.4,14.2/rA:21P4OOOOOO1OO1CCCC3HHHHHHHH2/rB:s1;;;s1;s1;;;s1;s3;s2s10;s4s10;s7s8s12;s10;s11;s11;s12;s3;s4;s5;s6s8;/rC:;;;;;;;;;;;;;;;;;;;;; 1.1984059 0.4243348 0.3798039 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= 4851 NPrTT= 24606 LenC2= 4424 LenP2D= 14886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.19D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1098.86722355879 -1099.02412226438 -0.156898705595 -1099.05244280682 -0.028320542435 -1097.80069576871 1.251747038104 -1099.36900543268 -1.568309663971 -1099.36152277132 0.007482661360 -1099.39169962677 -0.030176855445 -1099.44476943293 -0.053069806164 -1099.44517929845 -0.000409865519 -1099.44524619477 -0.000066896315 -1099.44525710561 -0.000010910846 -1099.44522748937 0.000029616239 -1099.44522542621 0.000002063163 -1099.44522812347 -0.000002697262 -1099.44522807147 0.000000051997 -1099.44522814614 -0.000000074662 -1099.44522815195 -0.000000005814 -1099.44522815232 -0.000000000366 -1099.44522815230 0.000000000016 -1099.44522815233 -0.000000000032 -1099.44522815 20 1.095207986446e+03 -4.658032231096e+03 1.440787096678e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182088. IVT= 92148 IEndB= 92148 NGot= 2818572288 MDV= 2747252061 LenX= 2747252061 LenY= 2747227904 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 2818571920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096354. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.32D-15 1.52D-09 XBig12= 1.62D+02 4.81D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.32D-15 1.52D-09 XBig12= 9.17D+01 1.87D+00. 63 vectors produced by pass 2 Test12= 8.32D-15 1.52D-09 XBig12= 1.78D-01 4.45D-02. 63 vectors produced by pass 3 Test12= 8.32D-15 1.52D-09 XBig12= 1.99D-04 1.41D-03. 54 vectors produced by pass 4 Test12= 8.32D-15 1.52D-09 XBig12= 4.11D-08 2.26D-05. 9 vectors produced by pass 5 Test12= 8.32D-15 1.52D-09 XBig12= 4.29D-12 2.29D-07. 3 vectors produced by pass 6 Test12= 8.32D-15 1.52D-09 XBig12= 1.96D-15 5.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 318 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.680 0.286 82.979 -4.302 -2.536 78.335 212.648 5.872 146.020 -19.049 -8.764 147.623 (Enter /mnt/data/applications/G09/g09/l716.exe) PT613.900S 2017-04-13T03:51:32.000+02:00 -76.38280 -18.66542 -18.66319 -18.65411 -18.65088 -18.64740 -18.63598 -18.62613 -18.61146 -9.90663 -9.85060 -9.84928 -9.84199 -6.35110 -4.56779 -4.56751 -4.56665 -0.87327 -0.84707 -0.83436 -0.81106 -0.80186 -0.78868 -0.76398 -0.73800 -0.58931 -0.52657 -0.44683 -0.43539 -0.40004 -0.38148 -0.34544 -0.34248 -0.32806 -0.30372 -0.29154 -0.27436 -0.26512 -0.24493 -0.24294 -0.23194 -0.21941 -0.21191 -0.18835 -0.18250 -0.15858 -0.15697 -0.14353 -0.13531 -0.13096 -0.12231 -0.12093 -0.11666 -0.10789 -0.10441 -0.09974 0.07484 0.08082 0.13435 0.15362 0.16903 0.19347 0.20040 0.21439 0.22150 0.23707 0.24592 0.25079 0.25553 0.26814 0.28919 0.29630 0.31920 0.33003 0.35506 0.38023 0.39900 0.42186 0.44603 0.45063 0.47426 0.47761 0.48859 0.49932 0.50731 0.52871 0.53222 0.55321 0.58112 0.59053 0.59475 0.60489 0.64948 0.69351 0.70102 0.73247 0.74060 0.74921 0.76348 0.77948 0.78558 0.80657 0.82451 0.85723 0.87992 0.88334 0.88737 0.90989 0.92263 0.94420 0.96142 0.97352 1.00679 1.02610 1.03161 1.03488 1.06176 1.08950 1.10586 1.11401 1.12785 1.15511 1.17787 1.19812 1.24395 1.26316 1.29817 1.32835 1.43548 1.53227 1.63301 1.66793 1.75397 1.81133 1.81470 1.87758 1.94535 4.72732 4.74701 4.84047 6.27397 22.48279 22.60102 22.69114 22.72257 41.52224 41.56556 41.61622 41.61700 41.63010 41.65125 41.68594 41.71650 166.61517 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 P O O O O O O O O C C C C H H H H H H H H 1.360507 -0.517909 -0.463772 -0.495908 -0.689753 -0.768344 -0.335587 -0.396726 -0.648420 -0.010942 -0.355426 -0.279753 0.195951 0.217836 0.244518 0.230774 0.256723 0.342767 0.353072 0.363665 0.396726 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P O O O O O O O O C C C C 1.360507 -0.517909 -0.121005 -0.142837 -0.326088 -0.768344 -0.335587 0.000000 -0.648420 0.206894 0.119866 -0.023030 0.195951 -1.00000 7.00256308e-01 -3.65678802e-01 -6.03489307e-01 1.23680388e+02 2.85801270e-01 8.29787925e+01 -4.30171204e+00 -2.53581547e+00 7.83353378e+01 -8.3023 -0.0012 0.0011 0.0020 3.6926 8.9231 35.3741 51.7452 81.1459 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 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 35.2621 51.7401 81.1232 109.1335 126.0456 146.9652 162.7757 222.6858 235.3175 265.1345 278.4133 321.5626 340.1168 353.4904 379.6167 415.0759 447.9176 458.3660 480.0741 524.3933 565.9537 611.4569 634.1900 677.2014 704.5746 749.2578 820.1913 851.9604 878.9559 958.6468 977.1379 995.1996 1000.8941 1069.7870 1078.6410 1084.1529 1192.7852 1218.5127 1237.3585 1252.4999 1272.3155 1277.2312 1313.0811 1336.8038 1353.2310 1390.1400 1419.7378 1473.1311 1479.0997 1636.2046 2962.8756 3018.6719 3029.8897 3087.6851 3211.9097 3455.2888 3579.7675 10.0157 7.6584 7.1890 11.6694 3.0958 3.9555 4.6906 3.8880 5.5867 3.8901 6.8684 4.9847 3.7326 7.9014 10.5777 4.0041 4.6754 5.5378 2.3647 1.8476 6.8950 7.8885 5.0247 9.5467 1.2605 3.9845 5.2729 8.9956 2.4843 7.3123 4.6360 3.9135 1.2252 7.9941 2.8943 2.3613 1.1429 1.3665 1.9603 1.1266 1.2308 1.2272 1.3073 1.3073 1.2774 1.6323 1.4734 1.1474 1.1121 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