Gaussian 09 GINC-KIMIK2020 CBGUSER 000066314 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 88.06360000000001 0 1 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:1.3,2.3/rA:17OCCCCC3C3HHHHHHHHHH/rB:s1;s1s2;s2;s4;s5;s6;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9991.inp" -scrdir="/scratch/" chk=000066314.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 000066314 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 2 3 3 4 8 9 10 5 11 12 6 13 14 7 15 16 17 1.4264 1.4335 1.4923 1.4981 1.0808 1.0822 1.0823 1.5294 1.097 1.0981 1.4997 1.0971 1.0968 1.3376 1.087 1.0845 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 3 4 1 1 2 2 9 2 2 2 5 5 11 4 4 4 6 6 13 5 5 7 6 6 16 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 4 8 4 8 8 9 10 9 10 10 5 11 12 11 12 12 6 13 14 13 14 14 7 15 15 16 17 17 114.0017 118.4522 120.6432 119.2555 114.2126 117.4419 117.5492 118.1808 119.042 114.7964 111.7243 108.4978 110.2907 109.8801 109.71 106.5985 111.3854 109.653 109.6985 111.0407 108.4682 106.4604 123.9755 117.4323 118.5831 120.4201 121.564 118.0158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 8 1 1 1 3 3 3 8 8 8 2 2 2 11 11 11 12 12 12 4 4 13 13 14 14 5 5 15 15 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 10 9 10 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 7 15 7 15 7 15 16 17 16 17 -152.347 -5.0252 -0.9182 146.4037 150.0051 -88.7101 27.7035 83.318 -155.3972 -38.9836 -69.4565 51.8283 168.2419 -178.9203 57.7619 -58.8177 60.5993 -62.7184 -179.2981 -56.2865 -179.6042 63.8161 -122.4483 58.6638 0.0746 -178.8133 116.7255 -62.1624 -179.4521 0.5872 -0.5761 179.4632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 102 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 17 17 17 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= 1953 NPrTT= 9768 LenC2= 1890 LenP2D= 7053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 2.18D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00375 0.00765 0.01683 0.02256 0.02923 0.02966 0.03142 0.03818 0.04171 0.04761 0.05026 0.05501 0.08213 0.09345 0.11489 0.12177 0.12906 0.15113 0.15513 0.15978 0.16000 0.16003 0.16161 0.19845 0.21693 0.21988 0.22983 0.26343 0.30209 0.30856 0.32571 0.33381 0.33944 0.34014 0.34032 0.34428 0.35237 0.35379 0.35509 0.35544 0.35784 0.35906 0.38083 0.60077 RFO step: Lambda=-4.73560875D-08. 1 2 0.00039219 0.00000013 0.00000034 0.00000032 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 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 2.86235 2.85344 2.83338 2.86597 2.07936 2.07341 2.07542 2.93987 2.09112 2.09201 2.86206 2.09260 2.09851 2.56362 2.08253 2.07084 2.07375 2.03335 1.96581 2.12734 2.04874 2.02001 2.00611 2.00022 2.09440 2.07597 2.01940 1.94950 1.91247 1.90400 1.91124 1.92038 1.86427 1.95998 1.91878 1.89154 1.91590 1.91081 1.86419 2.18781 2.01859 2.07677 2.12327 2.12199 2.03792 -2.65575 0.01588 0.03082 2.70245 2.84730 -1.31481 0.72050 1.62902 -2.53309 -0.49778 -1.06452 1.05656 3.09187 -3.12854 1.01613 -1.01549 1.03286 -1.10566 -3.13728 -1.01120 3.13346 1.10185 -2.14647 0.99056 -0.00633 3.13070 2.03477 -1.11138 3.14042 -0.00038 0.00353 -3.13727 -0.00005 0.00006 0.00000 0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00003 0.00002 0.00003 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00021 -0.00009 0.00027 0.00008 0.00004 0.00006 -0.00004 -0.00004 0.00004 0.00004 0.00003 0.00003 0.00001 0.00005 0.00001 0.00005 0.00025 0.00000 -0.00002 0.00005 -0.00018 0.00015 -0.00009 0.00020 0.00022 -0.00031 -0.00023 0.00002 -0.00008 0.00012 0.00011 0.00008 0.00000 -0.00004 -0.00002 -0.00003 0.00007 0.00002 0.00006 -0.00011 0.00004 0.00010 -0.00001 -0.00009 0.00044 0.00064 0.00002 0.00022 0.00022 0.00024 0.00030 -0.00005 -0.00004 0.00002 0.00031 0.00032 0.00038 0.00015 0.00022 0.00023 0.00020 0.00026 0.00027 -0.00003 0.00003 0.00005 0.00022 0.00014 0.00016 0.00008 0.00020 0.00012 -0.00007 0.00000 0.00001 0.00008 -0.00019 0.00014 -0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00003 -0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00009 0.00010 0.00015 -0.00004 -0.00020 -0.00009 0.00003 0.00017 -0.00013 0.00003 -0.00009 0.00002 0.00005 0.00001 0.00000 0.00002 0.00003 0.00001 0.00001 0.00002 -0.00009 0.00001 -0.00005 0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00013 0.00005 -0.00041 -0.00023 0.00020 0.00016 0.00022 -0.00001 -0.00005 0.00001 0.00022 0.00018 0.00024 0.00001 -0.00005 -0.00008 0.00004 -0.00002 -0.00004 0.00001 -0.00004 -0.00007 0.00020 0.00022 0.00025 0.00027 0.00023 0.00025 0.00009 -0.00021 0.00007 -0.00024 -0.00032 0.00036 -0.00012 0.00022 0.00008 0.00005 0.00004 -0.00003 0.00000 0.00001 0.00002 0.00003 0.00001 -0.00002 0.00004 0.00002 0.00004 0.00034 0.00010 0.00013 0.00001 -0.00038 0.00006 -0.00006 0.00038 0.00009 -0.00028 -0.00032 0.00003 -0.00003 0.00013 0.00011 0.00009 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00007 0.00005 0.00008 0.00000 -0.00008 0.00031 0.00069 -0.00039 -0.00001 0.00042 0.00040 0.00051 -0.00007 -0.00009 0.00003 0.00053 0.00051 0.00062 0.00016 0.00017 0.00015 0.00024 0.00025 0.00023 -0.00002 -0.00001 -0.00003 0.00043 0.00037 0.00041 0.00035 0.00043 0.00038 0.00002 -0.00021 0.00008 -0.00015 2.86203 2.85379 2.83326 2.86619 2.07945 2.07346 2.07546 2.93984 2.09113 2.09202 2.86208 2.09263 2.09852 2.56359 2.08257 2.07085 2.07379 2.03370 1.96591 2.12747 2.04875 2.01963 2.00617 2.00015 2.09478 2.07606 2.01912 1.94918 1.91251 1.90397 1.91138 1.92049 1.86437 1.96001 1.91875 1.89152 1.91589 1.91080 1.86422 2.18783 2.01853 2.07682 2.12335 2.12200 2.03783 -2.65544 0.01657 0.03044 2.70244 2.84772 -1.31441 0.72101 1.62896 -2.53317 -0.49775 -1.06399 1.05707 3.09249 -3.12838 1.01629 -1.01534 1.03309 -1.10541 -3.13705 -1.01122 3.13345 1.10182 -2.14604 0.99093 -0.00592 3.13105 2.03521 -1.11101 3.14044 -0.00059 0.00361 -3.13742 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000016 0.001374 0.000392 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.653156e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 2 3 3 4 8 9 10 5 11 12 6 13 14 7 15 16 17 1.5147 1.51 1.4994 1.5166 1.1004 1.0972 1.0983 1.5557 1.1066 1.107 1.5145 1.1074 1.1105 1.3566 1.102 1.0958 1.0974 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 3 3 4 1 1 2 2 9 2 2 2 5 5 11 4 4 4 6 6 13 5 5 7 6 6 16 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 4 8 4 8 8 9 10 9 10 10 5 11 12 11 12 12 6 13 14 13 14 14 7 15 15 16 17 17 116.5026 112.6327 121.8878 117.3839 115.738 114.9415 114.604 120.0005 118.9441 115.7029 111.6981 109.5765 109.0913 109.5063 110.0294 106.815 112.2985 109.9377 108.3773 109.7732 109.4813 106.8103 125.3523 115.6569 118.9903 121.6546 121.5813 116.7641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 4 4 8 8 1 1 1 3 3 3 8 8 8 2 2 2 11 11 11 12 12 12 4 4 13 13 14 14 5 5 15 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 9 10 9 10 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 7 15 7 15 7 15 16 17 16 -152.1633 0.9098 1.7661 154.8392 163.1381 -75.3331 41.2814 93.3361 -145.1351 -28.5206 -60.9924 60.5364 177.1509 -179.2522 58.2197 -58.1835 59.1783 -63.3497 -179.7529 -57.9377 179.5343 63.1311 -122.9837 56.7549 -0.3626 179.376 116.584 -63.6774 179.9327 -0.0218 0.202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:1.3,2.3/rA:17OCCCCC3C3HHHHHHHHHH/rB:s1;s1s2;s2;s4;s5;s6;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.426400 0.000000 1.433464 1.492345 0.000000 2.453043 1.498120 2.598172 0.000000 3.730441 2.505888 3.349963 1.529376 0.000000 4.900679 3.833280 4.674763 2.502164 1.499713 0.000000 6.024352 4.853192 5.836918 3.580660 2.506106 1.337640 0.000000 2.161436 1.080826 2.229755 2.177314 2.880059 4.253621 5.051499 0.000000 2.157763 2.218964 1.082241 3.522210 4.091849 5.508698 6.594205 2.531715 0.000000 2.159001 2.228592 1.082296 2.804030 3.343230 4.487156 5.743970 3.122944 1.823483 0.000000 2.933690 2.119111 3.457629 1.097013 2.164133 2.756601 3.550791 2.455189 4.324197 3.811167 0.000000 2.535674 2.142715 2.760569 1.098120 2.162792 2.720664 3.954100 3.068086 3.819370 2.633146 1.759988 0.000000 4.130441 2.736204 3.731481 2.161289 1.097079 2.152708 2.642503 2.679118 4.259943 3.959779 2.512735 3.069079 0.000000 3.850350 2.745029 3.084732 2.161686 1.096833 2.119986 3.175405 3.238497 3.731456 2.834693 3.069801 2.518592 1.757427 0.000000 5.061934 4.237356 4.885314 2.841473 2.220983 1.087001 2.088576 4.865350 5.815846 4.503363 3.165958 2.615732 3.112488 2.566822 0.000000 6.900812 5.814666 6.765750 4.454112 3.488915 2.105852 1.084539 6.075004 7.573734 6.587098 4.356598 4.653080 3.723593 4.080172 2.406935 0.000000 6.253771 4.959254 6.038682 3.892741 2.761910 2.117399 1.084289 4.924411 6.670764 6.100522 3.780267 4.510515 2.440421 3.472740 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81 82 83 84 85 86 87 88 89 90 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 -18.77052 -9.94907 -9.94224 -9.90231 -9.89894 -9.89549 -9.88714 -1.00886 -0.73989 -0.68215 -0.60302 -0.59471 -0.53142 -0.50151 -0.46009 -0.42601 -0.42200 -0.39500 -0.36894 -0.36232 -0.33971 -0.32959 -0.30156 -0.29914 -0.25722 -0.22946 -0.21292 -0.01984 0.05395 0.06519 0.09837 0.10753 0.11086 0.11747 0.13802 0.14372 0.15852 0.18049 0.18705 0.18972 0.20642 0.21983 0.23503 0.24915 0.27020 0.27930 0.29971 0.30558 0.31531 0.32612 0.34003 0.35947 0.36508 0.37233 0.41141 0.42318 0.43482 0.44233 0.45178 0.50230 0.53256 0.55049 0.61943 0.62939 0.73092 0.79353 0.83340 0.85179 0.88219 0.90252 0.97176 0.97903 1.02843 1.04467 1.08360 1.14303 1.15908 1.18086 1.23909 1.25237 1.36198 1.41184 1.65011 22.37405 22.46136 22.55996 22.62321 22.67174 22.70404 41.50721 0.58053 -0.00001 -0.00001 0.00000 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6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13259 0.85905 0.97126 0.93732 1.13528 0.99069 1.24646 0.33197 0.25157 0.39998 1.17431 0.81408 0.76695 0.47942 0.81509 0.86040 0.93127 -0.00312 0.06156 0.13765 1.17427 0.81428 0.76387 0.58139 0.91420 0.77207 0.95961 0.14970 0.06582 0.18430 1.17424 0.81419 0.73117 0.60608 0.86931 0.90161 0.92155 0.05083 0.16593 0.19804 1.17423 0.81423 0.72873 0.63025 0.87793 0.89761 0.91821 0.09575 0.15766 0.17987 1.17447 0.81414 0.76386 0.42532 0.90964 0.74700 0.92786 -0.01500 0.21307 0.07673 1.17443 0.81426 0.75584 0.57105 0.92923 0.76710 0.93279 0.15551 0.28410 0.21922 0.52609 0.23128 0.52072 0.26435 0.52034 0.26801 0.51629 0.25090 0.51426 0.26762 0.51763 0.27191 0.51547 0.26796 0.52147 0.25029 0.51826 0.26131 0.51854 0.25600 1.1715 1.5865 0.6047 2.0627 -49.7690 -44.5987 -39.9877 -5.9642 -1.9905 -0.7938 -4.9839 0.1864 4.7974 -5.9642 -1.9905 -0.7938 12.2574 -1.9172 -0.0698 -8.7148 10.5532 3.8455 -1.1551 -0.5792 -0.3080 2.5467 -1298.1333 -130.5896 -97.4934 -53.1739 -18.4933 9.6501 -2.2967 -1.3224 -0.4076 -251.5053 -215.1163 -40.4090 3.3945 -1.2181 2.4161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:1.3,2.3/rA:17OCCCCC3C3HHHHHHHHHH/rB:s1;s1s2;s2;s4;s5;s6;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.514692 0.000000 1.509974 1.499359 0.000000 2.577707 1.516605 2.636402 0.000000 3.916280 2.542626 3.498682 1.555713 0.000000 5.107491 3.891031 4.823970 2.549920 1.514539 0.000000 6.222995 4.941101 6.019005 3.657982 2.551833 1.356609 0.000000 2.188111 1.100353 2.230813 2.227160 2.878407 4.292321 5.125703 0.000000 2.209334 2.257667 1.097204 3.583665 4.243823 5.662391 6.793947 2.554391 0.000000 2.206150 2.246802 1.098265 2.850859 3.606563 4.731137 6.028677 3.164559 1.858840 0.000000 2.962982 2.156209 3.473508 1.106575 2.189615 2.793413 3.622036 2.578199 4.389499 3.803638 0.000000 2.706762 2.150330 2.739998 1.107044 2.196711 2.792099 4.050884 3.114708 3.811701 2.553169 1.777305 0.000000 4.271868 2.782878 3.907145 2.195763 1.107355 2.157499 2.674876 2.673011 4.459659 4.266081 2.549613 3.111009 0.000000 4.078775 2.759394 3.252658 2.177786 1.110485 2.156110 3.238054 3.179189 3.875394 3.181626 3.094204 2.534320 1.780641 0.000000 5.269288 4.269585 4.989623 2.856132 2.225677 1.102028 2.122266 4.892309 5.918594 4.671407 3.164746 2.650690 3.121267 2.596104 0.000000 7.116320 5.914511 6.952674 4.542261 3.547610 2.145135 1.095839 6.167331 7.776877 6.866178 4.433717 4.765582 3.767659 4.159868 2.466011 0.000000 6.440000 5.065670 6.249280 3.989689 2.823659 2.145680 1.097382 5.011080 6.908886 6.429376 3.878494 4.622874 2.487938 3.545857 3.111876 1.867666 0.000000 10.2940398 0.9857885 0.9652438 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 1953 NPrTT= 9768 LenC2= 1883 LenP2D= 7002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 2.24D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -309.214058521676 -309.265725346625 -0.051666824948 -309.350531640848 -0.084806294223 -309.352373795626 -0.001842154778 -309.355694692905 -0.003320897278 -309.355730956870 -0.000036263966 -309.355732510792 -0.000001553922 -309.355758298387 -0.000025787595 -309.355758228626 0.000000069761 -309.355758336321 -0.000000107695 -309.355758341041 -0.000000004720 -309.355758341425 -0.000000000384 -309.355758341442 -0.000000000017 -309.355758341447 -0.000000000005 -309.355758341 14 3.083513062579e+02 -1.294576533799e+03 3.899039382517e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9347002. IVT= 43964 IEndB= 43964 NGot= 939524096 MDV= 931093573 LenX= 931093573 LenY= 931085032 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.60884999e-01 6.24157756e-01 2.37894129e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.048267130 -0.045860574 -0.014843960 0.031326664 0.010559210 0.002160294 0.010808797 0.031058873 0.005935828 0.004233296 -0.000558365 -0.000036702 0.003245353 -0.000430478 -0.001923296 -0.007159412 0.004742997 0.002271503 0.013036013 -0.003191697 0.002257867 -0.005882906 -0.002118064 0.013438702 -0.009630428 0.004612119 0.004777580 0.002400461 0.002608977 -0.010906350 0.003461423 -0.006143826 0.001126874 -0.003146174 -0.000005392 -0.004982159 0.003419979 0.000522981 0.005986797 -0.004986507 0.007129989 -0.002745642 -0.002852192 -0.001066406 -0.009465449 0.008156043 -0.002265944 -0.001270828 0.001836719 0.000405602 0.008218939 0.048267130 0.012612108 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -309.366086374270 -309.366099706450 -0.000013332181 -309.366098287804 0.000001418647 -309.366100074385 -0.000001786581 -309.366100098091 -0.000000023705 -309.366100101332 -0.000000003241 -309.366100101535 -0.000000000203 -309.366100101560 -0.000000000024 -309.366100101558 0.000000000002 -309.366100102 9 3.077834858091e+02 -1.280573404008e+03 3.833017549231e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9345604. IVT= 43964 IEndB= 43964 NGot= 939524096 MDV= 931093573 LenX= 931093573 LenY= 931085032 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= 4095 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 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 -18.768494 -9.955363 -9.947448 -9.909962 -9.907817 -9.905404 -9.894865 -0.956209 -0.734819 -0.679440 -0.608875 -0.588111 -0.527545 -0.501210 -0.449771 -0.422491 -0.417016 -0.384123 -0.369615 -0.354535 -0.330866 -0.324078 -0.303744 -0.299996 -0.265722 -0.228946 -0.209267 -0.026728 0.030031 0.043987 0.093641 0.098576 0.106444 0.113279 0.129589 0.136921 0.149402 0.170844 0.175734 0.178498 0.192841 0.219107 0.231325 0.246618 0.264761 0.278987 0.294387 0.298791 0.315936 0.323010 0.329732 0.341356 0.358367 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79 80 81 82 83 84 85 86 87 88 89 90 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13276 0.85892 0.97955 0.96229 1.06772 0.95747 1.27551 0.34259 0.28418 0.44002 1.17445 0.81408 0.76503 0.51420 0.79896 0.82319 0.93065 -0.01035 0.06699 0.13319 1.17440 0.81426 0.76397 0.60769 0.89113 0.74941 0.95494 0.14325 0.08014 0.19087 1.17429 0.81422 0.72947 0.62357 0.85306 0.90153 0.91331 0.04626 0.18394 0.17924 1.17428 0.81425 0.72652 0.64955 0.86442 0.89242 0.91194 0.09259 0.16190 0.17341 1.17451 0.81418 0.76313 0.43974 0.89763 0.74450 0.92019 -0.01542 0.21354 0.06922 1.17446 0.81430 0.75496 0.58719 0.91937 0.76200 0.92623 0.15556 0.28534 0.21056 0.51720 0.25083 0.51405 0.26787 0.51347 0.27285 0.51087 0.25601 0.51103 0.28162 0.51284 0.28034 0.50963 0.28066 0.51521 0.26817 0.51293 0.26950 0.51278 0.26933 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O C C C C C C H H H H H H H H H H -0.301005 -0.010375 -0.370072 -0.418890 -0.461283 -0.021213 -0.589975 0.231970 0.218085 0.213680 0.233118 0.207352 0.206817 0.209712 0.216622 0.217573 0.217884 0.00000 5.64543620e-01 7.39122755e-01 1.29872253e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4349 1.8787 0.3301 2.3869 -50.1732 -45.2073 -39.9144 -7.1550 -0.8460 -0.5804 -5.0749 -0.1090 5.1839 -7.1550 -0.8460 -0.5804 17.1200 -1.1091 -2.3824 -7.9035 13.1834 0.6310 -1.4257 -0.0271 -1.0016 1.4645 -1380.1603 -130.8017 -97.8700 -70.2810 -8.0929 8.0606 -1.1711 1.5361 -0.3492 -267.7129 -228.2294 -41.3293 3.9441 -0.7883 0.9388 0 -309.3661001 5.596E-9 3.257E-5 -3.773071,-0.0810516,3.8541226,-5.3195567,-0.628955,-0.4315324 C01 [X(C6H10O1)] 0.5645436 0.7391228 0.1298723 @ 0.000035381 -0.000069841 0.000043348 -0.000124428 -0.000016635 -0.000096982 0.000050984 0.000075348 0.000055488 0.000065985 -0.000028743 -0.000001865 -0.000019514 0.000007116 0.000005810 0.000019602 0.000005341 0.000014364 -0.000024680 -0.000006302 -0.000020273 0.000021734 -0.000006230 0.000017263 -0.000015477 0.000015649 -0.000015635 -0.000010937 0.000006476 -0.000003282 -0.000001114 -0.000003047 -0.000002083 -0.000005726 0.000006015 -0.000001371 0.000001564 -0.000003061 0.000007428 -0.000002319 -0.000000187 -0.000000778 -0.000004588 0.000010542 -0.000008636 0.000007081 0.000004430 0.000001522 0.000006453 0.000003130 0.000005681 88.06360000000001 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:1.3,2.3/rA:17OCCCCC3C3HHHHHHHHHH/rB:s1;s1s2;s2;s4;s5;s6;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000066314 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 88.06360000000001 0 1 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:1.3,2.3/rA:17OCCCCC3C3HHHHHHHHHH/rB:s1;s1s2;s2;s4;s5;s6;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19944.inp" -scrdir="/scratch/" chk=000066314-Freq.chk nprocshared=8 mem=31GB #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 000066314 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000130 0.000037 0.007836 0.002758 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.213876e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 280.1220596539 90 208 90 27 27 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:1.3,2.3/rA:17OCCCCC3C3HHHHHHHHHH/rB:s1;s1s2;s2;s4;s5;s6;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.514693 0.000000 1.509974 1.499359 0.000000 2.577707 1.516605 2.636402 0.000000 3.916279 2.542626 3.498681 1.555713 0.000000 5.107491 3.891031 4.823970 2.549920 1.514539 0.000000 6.222996 4.941102 6.019005 3.657982 2.551833 1.356609 0.000000 2.188111 1.100353 2.230814 2.227160 2.878406 4.292321 5.125703 0.000000 2.209334 2.257667 1.097204 3.583665 4.243823 5.662391 6.793948 2.554391 0.000000 2.206150 2.246802 1.098265 2.850859 3.606563 4.731137 6.028678 3.164560 1.858840 0.000000 2.962982 2.156209 3.473507 1.106575 2.189614 2.793413 3.622037 2.578199 4.389499 3.803638 0.000000 2.706762 2.150330 2.739998 1.107045 2.196711 2.792100 4.050885 3.114709 3.811701 2.553169 1.777305 0.000000 4.271868 2.782878 3.907144 2.195763 1.107355 2.157500 2.674877 2.673011 4.459659 4.266081 2.549613 3.111009 0.000000 4.078775 2.759395 3.252658 2.177786 1.110486 2.156111 3.238054 3.179189 3.875394 3.181626 3.094204 2.534321 1.780641 0.000000 5.269288 4.269585 4.989623 2.856132 2.225678 1.102028 2.122266 4.892309 5.918594 4.671408 3.164745 2.650690 3.121267 2.596104 0.000000 7.116320 5.914511 6.952674 4.542261 3.547610 2.145135 1.095839 6.167330 7.776877 6.866179 4.433717 4.765582 3.767659 4.159868 2.466011 0.000000 6.440001 5.065670 6.249280 3.989689 2.823659 2.145680 1.097382 5.011080 6.908887 6.429377 3.878495 4.622874 2.487939 3.545858 3.111875 1.867666 0.000000 C6H10O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:1.3,2.3/rA:17OCCCCC3C3HHHHHHHHHH/rB:s1;s1s2;s2;s4;s5;s6;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; 10.2940411 0.9857885 0.9652438 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= 1953 NPrTT= 9768 LenC2= 1883 LenP2D= 7002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 2.24D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -309.236944533318 -309.280530421915 -0.043585888597 -309.353576958911 -0.073046536997 -309.359798649150 -0.006221690238 -309.366071092593 -0.006272443443 -309.366127535663 -0.000056443070 -309.366129313937 -0.000001778274 -309.366131901162 -0.000002587225 -309.366110745248 0.000021155915 -309.366110742974 0.000000002274 -309.366110778090 -0.000000035116 -309.366110779925 -0.000000001836 -309.366110782279 -0.000000002354 -309.366110782301 -0.000000000021 -309.366110782306 -0.000000000005 -309.366110782307 -0.000000000001 -309.366110782 16 3.077834277648e+02 -1.280573285030e+03 3.833016868285e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9345936. IVT= 44296 IEndB= 44296 NGot= 4160749568 MDV= 4152318713 LenX= 4152318713 LenY= 4152310172 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= 4095 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 4160749304 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9340763. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.15D-15 1.85D-09 XBig12= 1.06D+02 6.57D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.15D-15 1.85D-09 XBig12= 2.67D+01 1.40D+00. 51 vectors produced by pass 2 Test12= 3.15D-15 1.85D-09 XBig12= 1.30D-01 7.98D-02. 51 vectors produced by pass 3 Test12= 3.15D-15 1.85D-09 XBig12= 2.21D-05 6.60D-04. 20 vectors produced by pass 4 Test12= 3.15D-15 1.85D-09 XBig12= 1.17D-09 5.54D-06. 2 vectors produced by pass 5 Test12= 3.15D-15 1.85D-09 XBig12= 4.49D-14 2.77D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 226 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.887 -7.997 51.408 6.403 -1.948 56.591 134.875 -11.780 87.781 20.923 -5.490 95.540 (Enter /mnt/data/applications/G09/g09/l716.exe) PT198.100S 2017-05-30T23:53:26.000+02:00 -18.76850 -9.95537 -9.94745 -9.90997 -9.90782 -9.90540 -9.89487 -0.95621 -0.73482 -0.67944 -0.60888 -0.58811 -0.52755 -0.50121 -0.44977 -0.42249 -0.41702 -0.38412 -0.36961 -0.35454 -0.33087 -0.32408 -0.30374 -0.30000 -0.26572 -0.22895 -0.20927 -0.02673 0.03003 0.04399 0.09364 0.09858 0.10644 0.11328 0.12959 0.13692 0.14940 0.17084 0.17573 0.17850 0.19284 0.21911 0.23133 0.24662 0.26476 0.27899 0.29438 0.29879 0.31593 0.32301 0.32973 0.34135 0.35836 0.38172 0.39770 0.41615 0.43231 0.43746 0.43951 0.48344 0.52566 0.54749 0.60019 0.64142 0.73497 0.78704 0.82437 0.83575 0.87349 0.89392 0.96881 0.97508 1.01834 1.03570 1.06814 1.12985 1.13829 1.15911 1.21652 1.24577 1.34383 1.40127 1.63341 22.36664 22.44709 22.55303 22.61581 22.65621 22.68496 41.49302 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O C C C C C C H H H H H H H H H H -0.300996 -0.010406 -0.370089 -0.418879 -0.461239 -0.021256 -0.589957 0.231978 0.218088 0.213691 0.233111 0.207359 0.206811 0.209703 0.216626 0.217570 0.217886 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O C C C C C C -0.300996 0.221572 0.061690 0.021591 -0.044725 0.195370 -0.154501 0.00000 5.55051797e-01 7.37629976e-01 1.72298708e-01 8.98869662e+01 -7.99730414e+00 5.14075119e+01 6.40262202e+00 -1.94804243e+00 5.65908664e+01 -9.0760 -6.8473 -0.0008 0.0005 0.0009 15.4437 58.9761 70.2397 106.3203 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 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 58.9075 70.2341 106.3112 154.6709 300.0470 349.0743 410.6011 450.0600 631.8421 732.1106 766.6127 798.8853 890.6888 919.9335 943.7353 973.4314 1000.6737 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