Gaussian 09 GINC-KIMIK2021 CBGUSER 000251203 EM64L-G09RevD.01 7-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:6,11,14,12,13,9,10,4,5,3,8,7,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.1/rA:30OO1CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s2s4;s7;s8;s8;s1;s9;s10;s12s13;s3;s4;s4;s5;s5;s6;s6;s6;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18400.inp" -scrdir="/scratch/" chk=000251203.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000251203 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 5 11 7 4 5 6 15 7 16 17 18 19 20 21 22 8 9 10 12 23 13 24 25 26 27 14 28 14 29 30 1.4525 1.4376 1.2148 1.5411 1.5412 1.5296 1.1213 1.5088 1.116 1.108 1.1018 1.1056 1.0995 1.0939 1.0955 1.4996 1.4014 1.4038 1.3976 1.0903 1.397 1.0934 1.0942 1.0938 1.0965 1.3992 1.0887 1.3986 1.0888 1.0895 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 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 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 4 4 4 5 5 6 3 3 3 7 7 16 1 1 1 3 3 18 3 3 3 20 20 21 2 2 4 7 7 9 8 8 12 8 8 13 1 1 1 25 25 26 9 9 14 10 10 14 12 12 13 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 11 5 6 15 6 15 15 7 16 17 16 17 17 3 18 19 18 19 19 20 21 22 21 22 22 4 8 8 9 10 10 12 23 23 13 24 24 25 26 27 26 27 27 14 28 28 14 29 29 13 30 30 113.1503 110.0848 110.7243 108.5836 110.8304 107.1992 109.3224 112.8973 108.2129 110.4041 109.8093 109.6595 105.5888 105.4226 108.7195 109.3791 112.0258 111.1523 109.9939 110.6982 112.0507 111.3398 108.042 106.9404 107.5515 122.6899 120.6233 116.6724 122.2241 118.0442 119.7263 120.001 120.4186 119.5781 120.1747 119.2749 120.549 110.6771 110.6747 102.765 111.092 110.7273 110.627 120.1097 119.9102 119.98 119.9174 119.9606 120.1213 120.065 119.9468 119.9879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 11 11 11 5 5 5 5 5 5 6 6 6 15 15 15 4 4 4 6 6 6 15 15 15 4 4 4 5 5 5 15 15 15 3 3 16 16 17 17 2 2 4 4 7 7 10 10 7 7 9 9 8 8 23 23 8 8 24 24 9 9 28 28 10 10 29 29 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 5 5 5 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 18 19 25 26 27 7 16 17 7 16 17 7 16 17 1 18 19 1 18 19 1 18 19 20 21 22 20 21 22 20 21 22 2 8 2 8 2 8 9 10 9 10 12 23 12 23 13 24 13 24 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 30 -174.9566 64.7623 -55.363 61.8156 -61.7946 -179.9306 72.9225 -48.83 -163.9322 -164.178 74.0695 -41.0328 -44.1487 -165.9011 78.9966 58.4025 176.4847 -60.0101 -64.4347 53.6475 177.1527 176.3322 -65.5856 57.9196 -65.4785 55.2024 175.7039 56.9874 177.6683 -61.8302 174.935 -64.3841 56.1174 -1.5402 177.0855 119.3076 -62.0667 -125.0979 53.5278 -153.4733 25.6814 27.8708 -152.9745 179.7248 0.2759 0.5839 -178.865 179.9134 -0.5204 -0.9101 178.6562 0.0736 -179.8423 179.5272 -0.3887 0.576 -179.7259 -178.9847 0.7134 -0.4107 179.7904 179.5052 -0.2937 0.0853 179.8841 -179.6123 0.1865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6231 LenP2D= 20791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.52D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00280 0.00352 0.00419 0.00604 0.00997 0.01193 0.01682 0.02059 0.02072 0.02092 0.02096 0.02105 0.02107 0.02114 0.02121 0.03186 0.03581 0.03896 0.04742 0.05084 0.05354 0.05490 0.05520 0.05596 0.05834 0.09646 0.10022 0.10471 0.11268 0.12637 0.13599 0.15796 0.15959 0.15995 0.16000 0.16000 0.16000 0.16008 0.16030 0.16074 0.16140 0.16464 0.17025 0.17539 0.21998 0.22024 0.22947 0.23583 0.24094 0.24634 0.25690 0.26638 0.27081 0.28911 0.29647 0.31256 0.31550 0.31996 0.32216 0.32728 0.33050 0.33514 0.33724 0.33893 0.34141 0.34252 0.34350 0.34407 0.34474 0.34699 0.34887 0.34960 0.34992 0.35448 0.38530 0.41508 0.41883 0.42037 0.45375 0.45858 0.45986 0.48034 0.78595 RFO step: Lambda=-2.24935582D-08. 1 2 0.00048301 0.00000010 0.00000007 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.78229 2.75558 2.39721 2.92182 2.91099 2.92084 2.09408 2.89174 2.09404 2.09747 2.10407 2.09711 2.08685 2.09007 2.09019 2.84647 2.68596 2.68696 2.66727 2.06877 2.66169 2.06967 2.10048 2.10073 2.08236 2.67299 2.07027 2.67664 2.07025 2.07093 1.95741 1.93540 1.93565 1.88836 1.93888 1.85130 1.91158 1.99719 1.89934 1.91809 1.90879 1.88173 1.85331 1.88698 1.91287 1.92060 1.91943 1.92803 1.89600 1.93008 1.94029 1.93376 1.89601 1.88048 1.88132 2.11651 2.09595 2.07066 2.13846 2.06667 2.07805 2.10060 2.10004 2.08253 2.10443 2.05845 2.12030 1.94701 1.94666 1.86022 1.89357 1.90858 1.90721 2.09649 2.09327 2.09342 2.09407 2.09504 2.09407 2.09273 2.09445 2.09600 -3.12656 1.06450 -1.01943 1.05263 -1.06798 3.13485 1.26028 -0.88052 -2.90315 -2.86006 1.28232 -0.74031 -0.76318 -2.90398 1.35657 1.04187 3.12987 -1.06063 -1.11913 0.96887 3.06156 3.08815 -1.10703 0.98566 -1.09399 1.01369 3.10531 1.06687 -3.10864 -1.01702 3.10620 -1.06930 1.02231 0.05540 -3.09820 2.19107 -0.96253 -2.08421 1.04538 -3.13324 0.01067 0.02021 -3.11906 -3.13908 0.00577 0.00017 -3.13816 3.13967 -0.00142 0.00032 -3.14077 -0.00046 -3.14059 3.13790 -0.00222 -0.00053 3.14131 3.14055 -0.00080 0.00025 -3.14113 3.14038 -0.00101 0.00024 -3.14156 3.14159 -0.00021 0.00001 0.00000 0.00010 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 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-0.00003 -0.00005 -0.00005 0.00003 0.00007 0.00002 -0.00009 -0.00005 0.00014 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00011 0.00000 0.00009 -0.00008 -0.00003 -0.00004 -0.00027 -0.00040 -0.00044 -0.00024 -0.00037 -0.00041 -0.00027 -0.00041 -0.00045 -0.00064 -0.00054 -0.00057 -0.00067 -0.00057 -0.00061 -0.00058 -0.00048 -0.00052 -0.00010 -0.00011 -0.00014 -0.00008 -0.00009 -0.00012 -0.00014 -0.00015 -0.00018 0.00015 0.00002 0.00021 0.00009 0.00018 0.00006 0.00030 0.00030 0.00043 0.00042 -0.00003 -0.00008 -0.00002 -0.00007 -0.00003 -0.00004 -0.00004 -0.00004 0.00005 0.00007 0.00010 0.00012 0.00007 0.00011 0.00007 0.00011 -0.00002 -0.00003 -0.00004 -0.00005 -0.00004 -0.00003 -0.00008 -0.00007 2.78232 2.75559 2.39737 2.92176 2.91100 2.92087 2.09406 2.89175 2.09404 2.09749 2.10407 2.09711 2.08683 2.09007 2.09016 2.84638 2.68598 2.68698 2.66727 2.06876 2.66168 2.06967 2.10048 2.10073 2.08235 2.67299 2.07027 2.67664 2.07025 2.07093 1.95738 1.93540 1.93567 1.88842 1.93890 1.85128 1.91151 1.99715 1.89933 1.91818 1.90891 1.88156 1.85331 1.88703 1.91290 1.92053 1.91949 1.92802 1.89594 1.93005 1.94024 1.93371 1.89605 1.88055 1.88134 2.11642 2.09590 2.07080 2.13845 2.06668 2.07806 2.10060 2.10006 2.08252 2.10442 2.05843 2.12033 1.94701 1.94664 1.86022 1.89354 1.90861 1.90723 2.09649 2.09326 2.09343 2.09407 2.09503 2.09408 2.09274 2.09444 2.09601 -3.12645 1.06449 -1.01934 1.05256 -1.06801 3.13481 1.26001 -0.88093 -2.90360 -2.86030 1.28195 -0.74072 -0.76346 -2.90439 1.35612 1.04123 3.12933 -1.06120 -1.11980 0.96830 3.06095 3.08758 -1.10751 0.98515 -1.09409 1.01359 3.10517 1.06679 -3.10872 -1.01714 3.10606 -1.06945 1.02213 0.05555 -3.09817 2.19128 -0.96244 -2.08403 1.04544 -3.13294 0.01097 0.02063 -3.11864 -3.13911 0.00570 0.00015 -3.13823 3.13964 -0.00146 0.00028 -3.14082 -0.00041 -3.14052 3.13800 -0.00211 -0.00046 3.14141 3.14062 -0.00069 0.00023 -3.14116 3.14034 -0.00105 0.00020 -3.14159 3.14151 -0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000010 0.002758 0.000483 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.695973e-08 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 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 5 11 7 4 5 6 15 7 16 17 18 19 20 21 22 8 9 10 12 23 13 24 25 26 27 14 28 14 29 30 1.4723 1.4582 1.2685 1.5462 1.5404 1.5456 1.1081 1.5302 1.1081 1.1099 1.1134 1.1097 1.1043 1.106 1.1061 1.5063 1.4214 1.4219 1.4115 1.0947 1.4085 1.0952 1.1115 1.1117 1.1019 1.4145 1.0955 1.4164 1.0955 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 4 4 4 5 5 6 3 3 3 7 7 16 1 1 1 3 3 18 3 3 3 20 20 21 2 2 4 7 7 9 8 8 12 8 8 13 1 1 1 25 25 26 9 9 14 10 10 14 12 12 13 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 11 5 6 15 6 15 15 7 16 17 16 17 17 3 18 19 18 19 19 20 21 22 21 22 22 4 8 8 9 10 10 12 23 23 13 24 24 25 26 27 26 27 27 14 28 28 14 29 29 13 30 30 112.1513 110.8902 110.9046 108.195 111.0897 106.0718 109.5253 114.4303 108.8241 109.8985 109.3654 107.8153 106.1869 108.1161 109.5995 110.0422 109.9754 110.4678 108.6326 110.5853 111.1704 110.7964 108.6335 107.7433 107.7917 121.2672 120.0889 118.6404 122.5248 118.4116 119.0635 120.3556 120.3237 119.3204 120.5747 117.9407 121.4845 111.5553 111.5354 106.5826 108.4935 109.3537 109.2754 120.1202 119.9355 119.9442 119.9813 120.0372 119.9815 119.9047 120.0032 120.0921 -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|-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 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 11 11 11 5 5 5 5 5 5 6 6 6 15 15 15 4 4 4 6 6 6 15 15 15 4 4 4 5 5 5 15 15 15 3 3 16 16 17 17 2 2 4 4 7 7 10 10 7 7 9 9 8 8 23 23 8 8 24 24 9 9 28 28 10 10 29 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 5 5 5 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 18 19 25 26 27 7 16 17 7 16 17 7 16 17 1 18 19 1 18 19 1 18 19 20 21 22 20 21 22 20 21 22 2 8 2 8 2 8 9 10 9 10 12 23 12 23 13 24 13 24 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 -179.1387 60.9912 -58.4091 60.3115 -61.1907 179.6135 72.2087 -50.4502 -166.3384 -163.8693 73.4718 -42.4164 -43.7272 -166.386 77.7257 59.6946 179.3281 -60.7694 -64.1215 55.5119 175.4145 176.9382 -63.4284 56.4742 -62.681 58.0803 177.9212 61.1269 -178.1117 -58.2709 177.9721 -61.2665 58.5743 3.1742 -177.5136 125.539 -55.1488 -119.4165 59.8957 -179.5216 0.6114 1.1578 -178.7091 -179.8562 0.3308 0.01 -179.8031 179.8901 -0.0813 0.0184 -179.953 -0.0263 -179.9423 179.7886 -0.1274 -0.0303 179.9836 179.94 -0.046 0.0144 -179.9737 179.9304 -0.0577 0.0138 -179.9981 179.9999 -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|-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|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:6,11,14,12,13,9,10,4,5,3,8,7,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.1/rA:30OO1CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s2s4;s7;s8;s8;s1;s9;s10;s12s13;s3;s4;s4;s5;s5;s6;s6;s6;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.978384 0.000000 2.382360 2.793044 0.000000 2.822602 2.394117 1.541067 0.000000 1.452451 3.097302 1.541231 2.526178 0.000000 2.895602 4.278744 1.529591 2.526426 2.528175 0.000000 3.675122 1.214760 2.541771 1.508774 3.147549 3.863958 0.000000 4.768149 2.362265 3.917610 2.560557 4.525531 5.065164 1.499597 0.000000 4.928541 3.595542 4.508413 2.991299 5.082463 5.399745 2.540460 1.401404 0.000000 6.009798 2.830696 4.989201 3.791660 5.586015 6.208518 2.489773 1.403813 2.426033 0.000000 1.437601 4.817464 3.709453 4.119745 2.412078 4.251208 4.690051 5.678325 5.793804 6.840691 0.000000 6.257563 4.759151 5.893322 4.367627 6.466228 6.737630 3.814982 2.423987 1.397561 2.796338 7.028565 0.000000 7.141222 4.213626 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4.847399 2.176527 2.823787 2.756971 1.099465 4.277741 5.338076 5.412305 6.609704 3.829514 6.719053 7.714736 7.761346 3.096167 2.729400 2.972605 3.037456 3.790859 0.000000 3.862364 4.614795 2.189216 2.759676 3.494776 1.093917 4.079496 5.110881 5.406239 6.185669 5.262264 6.656277 7.300967 7.504441 2.561675 3.249597 2.418108 3.789710 4.355321 1.774959 0.000000 3.351134 4.882825 2.181582 3.488622 2.803657 1.095495 4.687968 5.996443 6.433230 7.068427 4.524528 7.787335 8.318259 8.632881 2.498733 3.866090 3.672260 2.583251 3.804336 1.763756 1.766221 0.000000 4.263289 3.917697 4.156502 2.683285 4.671625 4.852617 2.772591 2.167931 1.090297 3.417909 5.147638 2.155507 3.891217 3.408355 4.833466 2.155004 2.751690 5.749499 4.673151 4.676007 4.922256 5.911033 0.000000 6.244896 2.542934 5.020051 4.089514 5.581043 6.327002 2.669266 2.160377 3.412611 1.093359 7.056014 3.889549 2.167917 3.415063 4.717417 4.714208 4.311148 6.466895 4.970576 6.874568 6.333072 7.066308 4.316532 0.000000 2.091631 4.463668 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3.414025 3.889790 2.157883 8.842011 3.411060 1.088801 2.160993 7.007446 6.255179 5.891865 8.711672 7.152623 8.689367 8.179873 9.178383 4.980003 2.496538 8.315537 9.732035 9.215207 4.309809 0.000000 8.266557 6.074349 7.724352 6.242433 8.318330 8.663322 5.388558 3.889714 3.409873 3.407504 8.974548 2.160281 2.160156 1.089505 7.934815 6.221284 6.100659 9.399842 7.923949 8.764074 8.501839 9.682716 4.305584 4.316297 8.556827 9.996688 9.052404 2.487094 2.489537 0.000000 1.3378294 0.3203194 0.3071683 -9.91335 -9.91326 -9.91297 -9.91143 -9.91013 -9.90880 -9.89841 -9.89208 -9.86966 -0.97639 -0.93374 -0.79221 -0.73280 -0.70094 -0.68667 -0.64880 -0.62864 -0.58003 -0.56781 -0.55375 -0.51149 -0.48493 -0.46016 -0.43718 -0.42782 -0.41817 -0.41170 -0.40818 -0.39525 -0.38567 -0.38213 -0.36941 -0.36603 -0.35031 -0.33798 -0.33088 -0.32276 -0.31265 -0.30597 -0.29876 -0.29192 -0.27757 -0.25451 -0.23726 -0.23512 -0.20098 -0.19441 -0.08071 -0.04275 -0.00501 0.05653 0.08879 0.10094 0.10454 0.11144 0.11217 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5.834793 0.000000 6.042553 2.454922 5.132418 4.197577 5.433991 6.544741 2.675714 2.163469 3.431784 1.095222 6.748039 3.920385 2.189689 3.449114 4.943139 4.646316 4.608490 6.329721 4.691266 6.980428 6.693617 7.288654 4.339261 0.000000 2.133727 4.674973 4.121544 4.455845 2.719656 4.981108 4.686676 5.558420 6.109166 6.269306 1.111527 7.204940 7.339463 7.759871 4.761334 4.018899 5.520580 3.098395 2.495664 4.766285 5.995547 5.212798 5.940931 6.199048 0.000000 2.133583 5.591811 4.135100 4.948292 2.726348 4.501396 5.596928 6.700726 7.175496 7.594804 1.111660 8.397683 8.756677 9.118939 4.797246 4.588888 5.889216 2.518224 3.079716 4.219972 5.602942 4.404828 6.792639 7.523492 1.804208 0.000000 2.063436 5.795056 4.502835 4.786956 3.357674 4.857301 5.463240 6.237387 6.413421 7.198674 1.101939 7.485452 8.166618 8.296914 5.408087 4.060822 5.677865 3.686639 3.675161 4.265225 5.862492 5.117447 5.966068 7.357828 1.805984 1.805218 0.000000 6.968803 5.835627 6.591574 5.049797 7.258819 7.231562 4.740481 3.449331 2.176172 3.921023 7.896345 1.095542 3.443173 2.178990 7.080285 4.721448 4.793492 8.351053 7.163680 7.056776 7.085220 8.324698 2.494258 5.015909 7.816751 8.933540 7.872076 0.000000 7.953107 4.881939 7.275901 6.037783 7.640773 8.549278 4.689730 3.450120 3.924481 2.174598 8.608821 3.443108 1.095529 2.181118 7.242025 6.229585 6.217372 8.632462 6.965857 8.819136 8.577509 9.430240 5.019165 2.528929 8.036421 9.526082 8.994412 4.348180 0.000000 8.316613 6.149542 7.835094 6.349068 8.358488 8.813548 5.441020 3.935461 3.441157 3.439287 9.078142 2.179911 2.182604 1.095889 8.074837 6.250450 6.279469 9.446928 7.944054 8.840711 8.724975 9.841832 4.338292 4.358750 8.708685 10.110761 9.203122 2.509330 2.513345 0.000000 1.2673305 0.3070409 0.3032301 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6213 LenP2D= 20661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.00D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.208266509400 -616.305412481225 -0.097145971825 -616.415452521126 -0.110040039901 -615.789456539491 0.625995981635 -616.412580971343 -0.623124431852 -616.482406671975 -0.069825700632 -616.482902443961 -0.000495771985 -616.483040621452 -0.000138177492 -616.483052418576 -0.000011797124 -616.483002745465 0.000049673111 -616.483002830266 -0.000000084801 -616.483002932468 -0.000000102202 -616.483002984502 -0.000000052034 -616.483002996256 -0.000000011754 -616.483002996745 -0.000000000489 -616.483002996750 -0.000000000005 -616.483002996783 -0.000000000033 -616.483002997 17 6.140241303440e+02 -3.164659678854e+03 1.070378631883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.57837872e-01 -1.01486070e-01 6.01187334e-01 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003294512 0.007055044 0.007406848 -0.018338465 -0.017979066 -0.071374397 0.000004890 0.003046413 -0.012191820 -0.009774365 0.000142696 0.008032572 0.006689378 0.003905816 0.001789260 -0.004201250 -0.001269046 0.004582737 0.022129790 0.016025033 0.062183653 -0.008016615 -0.000203777 -0.005040065 -0.004501484 0.001192672 0.009210492 0.001728280 -0.000083582 -0.010931484 0.003204733 0.005109247 0.012302797 0.001705486 -0.001573828 0.009742524 0.004879005 0.000763868 -0.008728000 0.010859713 -0.000658121 0.004340214 -0.000142552 -0.003857809 0.006660792 -0.000319325 0.002799359 -0.003766783 0.001615431 -0.000119647 -0.001082131 -0.005124150 0.002627109 -0.005397106 0.000105850 0.000556524 -0.004054444 0.000457426 -0.001755758 0.003073463 0.003871296 0.006837418 0.000081053 -0.006161568 0.000974894 -0.003703026 -0.002112186 0.000028248 0.002128850 -0.001746069 0.000190508 -0.000826359 0.003332182 -0.009086124 -0.005675495 -0.009659626 -0.005160168 -0.003663312 -0.002678199 -0.008923450 0.002111885 0.001219927 -0.000883178 0.004500322 0.003484133 0.000523811 -0.003027460 0.004193823 -0.000225107 0.001314417 0.071374397 0.011769422 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -616.493487505469 -616.493494380495 -0.000006875027 -616.493494383018 -0.000000002523 -616.493494406840 -0.000000023821 -616.493494410623 -0.000000003783 -616.493494412318 -0.000000001696 -616.493494412370 -0.000000000051 -616.493494412362 0.000000000008 -616.493494412 8 6.133303874501e+02 -3.139847184773e+03 1.058411751495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 V V V V V V V V V V V V V V V V V V V V V V -18.753730 -18.750992 -9.986180 -9.930475 -9.929084 -9.921812 -9.920724 -9.920022 -9.917885 -9.916277 -9.913413 -9.900485 -9.897688 -9.875226 -0.945357 -0.921844 -0.786740 -0.730211 -0.698590 -0.685119 -0.645768 -0.624634 -0.581154 -0.569355 -0.552714 -0.510792 -0.484016 -0.460816 -0.435534 -0.420296 -0.413588 -0.407896 -0.406921 -0.392966 -0.382947 -0.378136 -0.368187 -0.361282 -0.349729 -0.337137 -0.327388 -0.322007 -0.308693 -0.307019 -0.296444 -0.291665 -0.279998 -0.255191 -0.238126 -0.234807 -0.201658 -0.194285 -0.093986 -0.047248 -0.007299 0.053542 0.087466 0.098084 0.100139 0.106519 0.112403 0.117613 0.123805 0.126365 0.135688 0.152463 0.152988 0.158127 0.163126 0.169626 0.174600 0.181387 0.188739 0.195204 0.197909 0.205212 0.208513 0.224131 0.228325 0.234363 0.249409 0.251786 0.263773 0.270958 0.276439 0.278696 0.289075 0.296907 0.310998 0.320265 0.323425 0.327202 0.337988 0.338532 0.349970 0.359925 0.367242 0.369298 0.378028 0.379126 0.389583 0.400866 0.413779 0.417110 0.420439 0.432147 0.463979 0.468123 0.476007 0.488078 0.496400 0.505614 0.533210 0.537541 0.565614 0.587352 0.601881 0.615772 0.631900 0.653358 0.665082 0.721491 0.748255 0.774888 0.797636 0.803695 0.836936 0.863861 0.880987 0.895681 0.902527 0.940543 0.957933 0.961275 0.983095 0.994946 1.018753 1.027379 1.041050 1.048046 1.052140 1.065722 1.114419 1.124677 1.135277 1.153573 1.158174 1.186669 1.197646 1.236662 1.265578 1.283864 1.326499 1.390758 1.442397 1.486354 1.674188 1.737704 22.306695 22.495539 22.504962 22.541936 22.549226 22.593486 22.628552 22.649831 22.672765 22.688488 22.695639 22.769045 41.527756 41.554712 29.118702 29.117054 15.955888 15.958921 15.958940 15.953401 15.956083 15.954467 15.955548 15.955707 15.954469 15.958440 15.954951 15.956884 2.612561 2.487517 1.509867 1.449768 1.611769 1.618347 1.548243 1.493188 1.518253 1.561935 1.477374 1.430440 1.320878 1.317813 1.250659 1.182690 1.195146 1.304394 1.512023 1.272742 1.190919 1.203297 1.422970 1.422992 1.253889 1.200426 1.161888 1.425884 1.439333 1.428788 1.437547 1.429948 1.293253 1.997319 1.176687 1.302460 2.284578 2.207954 1.727513 1.384722 1.703935 1.597542 1.177056 1.261670 1.665183 1.486462 1.172031 1.219006 1.143475 1.311076 1.184716 1.493774 1.195034 1.291749 1.220118 1.331424 1.287609 1.204723 0.992607 1.200472 1.218489 1.136704 1.525121 1.362738 1.321585 1.422139 1.384679 1.352358 1.816251 1.294554 1.545353 1.485390 1.569243 1.254934 1.455761 1.747374 1.385759 1.396146 1.638314 1.887770 1.973113 1.725357 1.903097 1.591933 1.446771 1.587532 1.954892 2.042270 2.064189 1.750699 2.149813 1.860012 2.124835 1.667680 2.081059 1.818390 2.530150 1.823021 2.024419 2.344930 2.202475 2.055990 2.104942 3.433815 2.143906 2.103777 2.363477 2.819611 2.588143 2.174536 2.627927 2.229904 2.943055 2.791057 2.969604 2.949308 2.888598 2.959543 2.899218 2.942313 2.988654 2.828261 2.879253 2.710463 2.755715 3.001837 2.863194 2.648669 2.667660 2.645363 2.672915 2.604261 2.782568 2.719220 2.733678 2.622751 2.690922 2.738000 2.757698 3.085755 2.887666 2.916695 5.162382 5.124353 57.410652 57.407928 57.398916 57.405106 57.405698 57.401719 57.401182 57.399082 57.393893 57.387949 57.381975 57.380211 105.848027 105.843695 6.133303874501D+02 PT1608.700S Wed Feb 7 16:26:16 2018 Mulliken charges: 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 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.293038 -0.190907 -0.059009 -0.558075 -0.321138 -0.747904 0.109607 0.311818 -0.354687 -0.377557 -0.492774 -0.250276 -0.231244 -0.231016 0.222915 0.265329 0.244561 0.194812 0.241739 0.241448 0.211525 0.214686 0.238803 0.268763 0.206343 0.204219 0.226578 0.233584 0.235578 0.235317 0.00000 -9.92181 -9.92072 -9.92002 -9.91789 -9.91628 -9.91341 -9.90048 -9.89769 -9.87523 -0.94536 -0.92184 -0.78674 -0.73021 -0.69859 -0.68512 -0.64577 -0.62463 -0.58115 -0.56935 -0.55271 -0.51079 -0.48402 -0.46082 -0.43553 -0.42030 -0.41359 -0.40790 -0.40692 -0.39297 -0.38295 -0.37814 -0.36819 -0.36128 -0.34973 -0.33714 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13238 0.85943 0.94214 0.91213 1.31684 1.00127 1.09387 0.46540 0.22101 0.35325 1.13253 0.85916 0.97400 0.87214 1.32057 0.97781 1.06837 0.43947 0.36047 0.22968 1.17432 0.81409 0.72358 0.57309 0.84518 0.86647 0.90666 0.03713 0.04645 0.08758 1.17423 0.81410 0.72148 0.68178 0.86858 0.91871 0.90224 0.09502 0.20006 0.17420 1.17445 0.81413 0.74437 0.62552 0.94913 0.86015 0.76512 0.21118 0.07566 0.08370 1.17425 0.81431 0.72350 0.70623 0.89647 0.90275 0.90577 0.19926 0.20549 0.20186 1.17466 0.81372 0.79140 0.37308 0.92393 0.66708 0.85553 0.03757 0.18027 0.06076 1.17438 0.81384 0.75340 0.47635 0.89960 0.78761 0.91322 -0.08079 0.20766 -0.23259 1.17440 0.81398 0.75365 0.57295 0.93028 0.75421 0.92242 0.06793 0.23760 0.11421 1.17441 0.81401 0.75569 0.55884 0.91415 0.73704 0.95052 0.04658 0.20860 0.19293 1.17437 0.81434 0.74853 0.65653 0.92392 0.74168 0.96247 0.18066 0.07303 0.21519 1.17441 0.81411 0.75394 0.53136 0.90973 0.76415 0.93286 -0.00481 0.22970 0.14168 1.17441 0.81414 0.75510 0.53059 0.92473 0.76293 0.91811 0.06453 0.24055 0.04443 1.17445 0.81413 0.75939 0.53005 0.93523 0.74730 0.90970 0.14374 0.22485 -0.01430 0.51225 0.25953 0.50315 0.22684 0.50721 0.25978 0.51553 0.29623 0.51379 0.24693 0.50857 0.25406 0.51168 0.28203 0.51142 0.27789 0.51774 0.23193 0.50983 0.21319 0.51229 0.28442 0.51254 0.28702 0.51439 0.25771 0.51561 0.25435 0.51543 0.25218 0.51544 0.25198 Mulliken charges: 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 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.297706 -0.234210 -0.074557 -0.550399 -0.303380 -0.729878 0.122014 0.287313 -0.341620 -0.352760 -0.490729 -0.247104 -0.229514 -0.224540 0.228219 0.270013 0.233010 0.188235 0.239276 0.237370 0.206295 0.210688 0.250332 0.276985 0.203294 0.200434 0.227901 0.230035 0.232397 0.232585 0.00000 3.51323458e-01 -1.79638046e-01 6.22725135e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8930 -0.4566 1.5828 1.8738 -70.5282 -81.5812 -86.0306 1.9543 3.0400 2.3164 8.8518 -2.2012 -6.6506 1.9543 3.0400 2.3164 57.6001 2.2113 9.0761 -18.7959 -19.8053 -14.0221 27.3558 3.6628 -0.7706 5.6086 -3608.8774 -665.0313 -583.0575 -97.0886 111.5203 -58.2307 -15.0254 53.7593 5.2535 -769.5190 -723.9212 -212.9504 6.9231 3.4649 -34.1831 0 -616.4934944 7.039E-9 2.052E-5 6.5810965,-1.6365617,-4.9445349,1.4529892,2.2601492,1.7222143 C01 [X(C12H16O2)] 0.3513235 -0.179638 0.6227251 @ 0.000002364 -0.000006806 0.000003164 -0.000030873 -0.000013672 -0.000099109 0.000026522 -0.000005540 -0.000000379 -0.000027094 -0.000006834 -0.000017406 -0.000009235 0.000017168 -0.000002172 -0.000019271 0.000008154 0.000011416 0.000061802 0.000015440 0.000132410 -0.000024879 0.000003756 -0.000027400 -0.000004356 -0.000003765 0.000008198 0.000014658 -0.000002471 -0.000003627 0.000000215 -0.000009011 -0.000000761 0.000001124 0.000000929 0.000002632 -0.000006701 -0.000001126 0.000001575 -0.000000866 -0.000000386 -0.000001369 -0.000005493 0.000001737 0.000003708 -0.000005453 0.000003753 0.000008524 0.000011172 0.000001012 0.000001043 0.000004294 -0.000004621 -0.000003145 -0.000001874 -0.000003170 -0.000001186 0.000003895 0.000000343 -0.000006546 0.000004030 -0.000000864 -0.000003198 0.000008986 -0.000001835 -0.000002887 0.000004400 0.000001551 -0.000001780 -0.000003180 -0.000000909 0.000001057 -0.000003760 0.000002998 0.000000140 0.000003448 0.000002825 -0.000000609 0.000000050 0.000003086 -0.000002035 -0.000001454 -0.000002919 -0.000000284 -0.000000907 0.000002490 -0.000000673 -0.000001563 -0.000001313 0.000000701 176.12719999999996 AuxInfo=1/0/N:6,11,14,12,13,9,10,4,5,3,8,7,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.1/rA:30OO1CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s2s4;s7;s8;s8;s1;s9;s10;s12s13;s3;s4;s4;s5;s5;s6;s6;s6;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000251203 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:6,11,14,12,13,9,10,4,5,3,8,7,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.1/rA:30OO1CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s2s4;s7;s8;s8;s1;s9;s10;s12s13;s3;s4;s4;s5;s5;s6;s6;s6;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1193.inp" -scrdir="/scratch/" chk=000251203-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000251203 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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| 0.000141 0.000039 0.027441 0.008240 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.858542e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 851.6115510565 172 400 172 52 52 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 30 30 30 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 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:6,11,14,12,13,9,10,4,5,3,8,7,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.1/rA:30OO1CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s2s4;s7;s8;s8;s1;s9;s10;s12s13;s3;s4;s4;s5;s5;s6;s6;s6;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.117659 0.000000 2.439492 2.847384 0.000000 2.916349 2.442525 1.546161 0.000000 1.472326 3.179442 1.540431 2.542067 0.000000 2.966695 4.339953 1.545644 2.546578 2.544684 0.000000 3.777859 1.268548 2.586378 1.530244 3.198559 3.917508 0.000000 4.836239 2.407082 3.976143 2.611543 4.554702 5.145596 1.506288 0.000000 5.177700 3.703954 4.545047 3.007546 5.226010 5.400589 2.567369 1.421350 0.000000 5.925103 2.822975 5.101603 3.902662 5.526433 6.396148 2.515702 1.421881 2.450610 0.000000 1.458191 4.997371 3.765284 4.258494 2.431684 4.309151 4.848338 5.809879 6.206957 6.721329 0.000000 6.457533 4.864675 5.955981 4.418895 6.587597 6.782603 3.854915 2.457673 1.411458 2.825482 7.379059 0.000000 7.069179 4.231353 6.389138 5.069480 6.826492 7.597528 3.819723 2.458265 2.828952 1.408509 7.814860 2.450455 0.000000 7.301393 5.077986 6.751771 5.279662 7.285329 7.766116 4.345192 2.839573 2.448821 2.446229 8.108919 1.414486 1.416415 0.000000 3.373571 2.559169 1.108138 2.165313 2.132144 2.182175 2.702870 4.168826 4.965774 5.097708 4.551440 6.346394 6.448435 6.983844 0.000000 2.468284 3.181202 2.173523 1.108120 2.695584 2.889871 2.166595 2.850209 2.883777 4.199281 3.751246 4.229340 5.214725 5.229010 3.068530 0.000000 3.827115 3.132071 2.188780 1.109934 3.492320 2.660232 2.147765 2.860138 2.943581 4.184596 5.233256 4.283021 5.213504 5.255472 2.623548 1.773591 0.000000 2.123032 3.983159 2.187351 3.509432 1.113428 2.757007 4.188263 5.603880 6.310362 6.522541 2.699878 7.683339 7.856481 8.368227 2.488798 3.730965 4.341582 0.000000 2.125838 2.559820 2.190891 2.801836 1.109742 3.510445 2.885078 4.192036 5.086816 4.931594 2.684692 6.377461 6.252509 6.878685 2.447100 3.025817 3.857523 1.805771 0.000000 2.641317 4.918341 2.192898 2.821821 2.809042 1.104312 4.309751 5.373597 5.402702 6.706800 3.947607 6.733642 7.817202 7.831217 3.102800 2.728823 2.966074 3.112530 3.841766 0.000000 3.969988 4.644626 2.201599 2.794372 3.512735 1.106015 4.128902 5.220949 5.365980 6.479955 5.361979 6.692844 7.613640 7.707748 2.545606 3.291523 2.452691 3.774288 4.363840 1.795347 0.000000 3.362094 4.944612 2.196908 3.512952 2.790166 1.106079 4.750568 6.084266 6.451033 7.260127 4.489384 7.845514 8.521364 8.780029 2.522703 3.882545 3.703761 2.539485 3.790456 1.785330 1.787255 0.000000 4.713575 4.060387 4.153427 2.638481 4.924281 4.744956 2.802871 2.188592 1.094748 3.447843 5.846190 2.168877 3.923645 3.435874 4.746309 2.313315 2.419463 5.980962 5.016274 4.606037 4.679715 5.834793 0.000000 6.042552 2.454922 5.132418 4.197577 5.433991 6.544741 2.675714 2.163470 3.431783 1.095221 6.748039 3.920384 2.189689 3.449113 4.943139 4.646316 4.608490 6.329721 4.691266 6.980428 6.693617 7.288653 4.339261 0.000000 2.133726 4.674974 4.121544 4.455845 2.719657 4.981108 4.686677 5.558421 6.109166 6.269306 1.111527 7.204940 7.339463 7.759872 4.761334 4.018899 5.520581 3.098395 2.495665 4.766286 5.995547 5.212798 5.940931 6.199048 0.000000 2.133584 5.591812 4.135099 4.948293 2.726348 4.501396 5.596928 6.700726 7.175496 7.594805 1.111660 8.397684 8.756677 9.118939 4.797246 4.588889 5.889216 2.518223 3.079716 4.219972 5.602943 4.404829 6.792639 7.523493 1.804207 0.000000 2.063435 5.795056 4.502834 4.786956 3.357675 4.857301 5.463239 6.237387 6.413421 7.198674 1.101939 7.485452 8.166618 8.296914 5.408087 4.060822 5.677865 3.686639 3.675161 4.265225 5.862492 5.117447 5.966068 7.357828 1.805984 1.805218 0.000000 6.968803 5.835627 6.591574 5.049797 7.258819 7.231562 4.740481 3.449331 2.176172 3.921023 7.896346 1.095542 3.443173 2.178990 7.080285 4.721448 4.793492 8.351053 7.163680 7.056776 7.085220 8.324698 2.494259 5.015909 7.816752 8.933540 7.872076 0.000000 7.953107 4.881939 7.275902 6.037783 7.640773 8.549277 4.689730 3.450121 3.924481 2.174598 8.608822 3.443107 1.095529 2.181118 7.242026 6.229585 6.217372 8.632462 6.965857 8.819136 8.577509 9.430240 5.019165 2.528929 8.036422 9.526082 8.994412 4.348179 0.000000 8.316613 6.149542 7.835094 6.349069 8.358488 8.813548 5.441021 3.935461 3.441157 3.439287 9.078143 2.179911 2.182604 1.095889 8.074838 6.250450 6.279470 9.446928 7.944054 8.840712 8.724976 9.841832 4.338293 4.358750 8.708686 10.110762 9.203122 2.509330 2.513345 0.000000 C12H16O2 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 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:6,11,14,12,13,9,10,4,5,3,8,7,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.1/rA:30OO1CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s2s4;s7;s8;s8;s1;s9;s10;s12s13;s3;s4;s4;s5;s5;s6;s6;s6;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2673306 0.3070409 0.3032301 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= 6786 NPrTT= 34272 LenC2= 6213 LenP2D= 20661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.00D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.228313342503 -616.318011516467 -0.089698173963 -616.394104573447 -0.076093056980 -615.874514187487 0.519590385960 -616.446306181164 -0.571791993677 -616.490893181689 -0.044587000524 -616.493174902630 -0.002281720942 -616.493400018806 -0.000225116176 -616.493411937251 -0.000011918445 -616.493414190595 -0.000002253344 -616.493498233512 -0.000084042917 -616.493498248183 -0.000000014671 -616.493498389289 -0.000000141106 -616.493498460902 -0.000000071613 -616.493498479036 -0.000000018134 -616.493498479372 -0.000000000336 -616.493498479421 -0.000000000049 -616.493498479429 -0.000000000008 -616.493498479 18 6.133303384549e+02 -3.139847114076e+03 1.058411726085e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282491. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.71D-15 1.08D-09 XBig12= 2.84D+02 1.11D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 7.46D+01 1.77D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 2.73D-01 8.24D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 5.20D-05 6.86D-04. 48 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 5.32D-09 6.68D-06. 3 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 4.67D-13 6.42D-08. 3 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 4.11D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 414 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.706 14.081 96.412 -9.092 7.172 128.973 281.034 29.969 145.754 -32.462 22.345 279.314 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1394.200S Fri Feb 9 13:32:32 2018 -18.75373 -18.75099 -9.98618 -9.93047 -9.92909 -9.92181 -9.92072 -9.92002 -9.91788 -9.91628 -9.91341 -9.90049 -9.89769 -9.87523 -0.94536 -0.92184 -0.78674 -0.73021 -0.69859 -0.68512 -0.64577 -0.62463 -0.58116 -0.56935 -0.55271 -0.51079 -0.48402 -0.46082 -0.43554 -0.42030 -0.41359 -0.40790 -0.40692 -0.39297 -0.38295 -0.37814 -0.36819 -0.36128 -0.34973 -0.33714 -0.32739 -0.32201 -0.30869 -0.30702 -0.29644 -0.29166 -0.28000 -0.25519 -0.23813 -0.23480 -0.20166 -0.19428 -0.09399 -0.04724 -0.00730 0.05355 0.08746 0.09808 0.10014 0.10652 0.11240 0.11761 0.12380 0.12636 0.13569 0.15246 0.15299 0.15813 0.16312 0.16962 0.17460 0.18139 0.18874 0.19520 0.19791 0.20521 0.20851 0.22413 0.22833 0.23437 0.24941 0.25178 0.26377 0.27093 0.27644 0.27869 0.28907 0.29690 0.31100 0.32028 0.32343 0.32721 0.33799 0.33853 0.34997 0.35992 0.36725 0.36930 0.37804 0.37915 0.38955 0.40086 0.41378 0.41710 0.42044 0.43215 0.46399 0.46812 0.47600 0.48808 0.49639 0.50559 0.53321 0.53753 0.56561 0.58734 0.60190 0.61578 0.63189 0.65336 0.66511 0.72149 0.74825 0.77490 0.79764 0.80368 0.83693 0.86387 0.88099 0.89568 0.90253 0.94053 0.95793 0.96128 0.98309 0.99495 1.01876 1.02739 1.04105 1.04801 1.05213 1.06572 1.11441 1.12468 1.13528 1.15357 1.15819 1.18667 1.19765 1.23667 1.26557 1.28387 1.32650 1.39075 1.44239 1.48635 1.67418 1.73770 22.30669 22.49554 22.50496 22.54193 22.54922 22.59348 22.62855 22.64982 22.67276 22.68849 22.69563 22.76904 41.52776 41.55471 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 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.297717 -0.234179 -0.074799 -0.550294 -0.303254 -0.729833 0.121863 0.287321 -0.341572 -0.352660 -0.490755 -0.247102 -0.229494 -0.224554 0.228276 0.270019 0.232998 0.188228 0.239265 0.237360 0.206287 0.210688 0.250277 0.276952 0.203297 0.200439 0.227915 0.230044 0.232384 0.232599 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C C C C C C C -0.297717 -0.234179 0.153478 -0.047277 0.124239 -0.075498 0.121863 0.287321 -0.091294 -0.075707 0.140896 -0.017057 0.002889 0.008045 0.00000 3.15166179e-01 1.85700093e-01 -6.40078022e-01 1.74706342e+02 1.40810588e+01 9.64117571e+01 -9.09208509e+00 7.17246839e+00 1.28972935e+02 -0.0006 -0.0005 0.0004 2.9356 7.5372 13.7959 28.1636 37.0988 58.3563 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8788 37.0218 58.3462 84.0378 111.2525 127.1967 153.5477 191.2876 210.1243 228.7007 239.8868 279.4609 317.1590 377.2974 399.9887 402.8292 412.9578 471.9209 537.1879 600.9442 614.1126 648.4501 696.8462 767.4487 781.1652 829.2104 859.1484 868.6021 894.8601 944.5030 953.1499 962.8204 989.8717 991.3879 1004.9096 1010.3008 1027.4014 1045.6149 1072.6778 1084.8438 1107.1152 1126.5742 1146.0740 1158.8759 1172.8031 1185.5758 1190.6152 1220.8951 1232.9561 1288.1983 1314.9523 1334.9681 1350.3152 1365.9444 1386.3554 1387.4429 1421.4353 1436.2941 1440.1599 1456.9463 1467.5778 1471.6807 1478.8153 1485.7051 1491.1972 1568.0830 1598.1801 1612.2328 2920.0266 2929.2663 2969.0686 2977.0995 2992.9792 2997.6292 3004.1941 3028.0717 3067.9518 3086.6634 3095.4233 3127.6179 3138.1891 3150.0575 3158.9649 3168.9281 4.3501 3.7178 4.4723 2.6037 3.8727 2.4941 3.9970 2.3791 1.8097 1.2460 1.8246 2.9683 3.5909 3.2574 2.8207 2.6134 3.2578 4.5088 2.3334 3.2400 6.4262 6.3604 1.8087 1.6988 5.1472 3.2621 1.2603 2.8101 1.6015 1.6802 1.8741 1.7123 6.1694 1.3825 2.4766 1.3542 1.9607 3.3388 2.3441 1.5969 1.4565 1.6659 1.3562 1.8092 1.0714 1.1711 1.2437 2.2020 1.1570 1.7668 1.3671 1.6924 1.7150 1.2847 1.2211 9.2716 1.1187 2.1874 1.1468 1.0514 1.0551 1.0547 2.2111 1.0584 1.0746 6.7633 6.7390 6.4288 1.0400 1.0540 1.0609 1.0367 1.1015 1.1007 1.0854 1.0956 1.0993 1.0995 1.0973 1.0850 1.0881 1.0923 1.0958 1.1011 0.0020 0.0030 0.0090 0.0108 0.0282 0.0238 0.0555 0.0513 0.0471 0.0384 0.0619 0.1366 0.2128 0.2732 0.2659 0.2499 0.3273 0.5916 0.3967 0.6894 1.4279 1.5758 0.5175 0.5895 1.8506 1.3215 0.5481 1.2492 0.7556 0.8831 1.0031 0.9353 3.5617 0.8006 1.4735 0.8144 1.2194 2.1507 1.5892 1.1073 1.0518 1.2457 1.0495 1.4316 0.8682 0.9699 1.0388 1.9338 1.0363 1.7275 1.3928 1.7771 1.8424 1.4123 1.3828 10.5156 1.3317 2.6586 1.4014 1.3150 1.3388 1.3459 2.8490 1.3765 1.4079 9.7982 10.1413 9.8454 5.2245 5.3283 5.5099 5.4138 5.8133 5.8273 5.7714 5.9190 6.0960 6.1719 6.1944 6.2535 6.3139 6.3861 6.4430 6.5150 0.4210 0.7147 1.9558 9.9328 1.4460 3.0076 0.1060 6.6938 0.2930 1.7894 12.7201 0.0571 4.8816 2.0210 0.0308 0.6611 1.3365 4.7340 0.7499 8.9588 0.1349 13.2499 49.9398 61.8063 2.4714 4.3713 0.1975 17.5104 14.1437 12.1183 17.6394 0.8273 1.8599 0.4514 20.4021 0.9091 1.0860 93.0139 35.2010 8.7103 4.0772 9.9402 1.0631 14.2317 2.7398 31.5798 2.1056 92.0270 12.1215 76.5814 1.5583 9.1582 60.7483 14.1055 9.6297 2.8053 22.3794 24.4058 1.2410 11.2964 18.8313 5.0724 0.7116 9.7558 18.3604 91.7739 34.4355 8.4460 57.2025 115.0619 35.3889 33.1037 116.2010 10.3866 13.0609 11.1381 51.9883 31.1913 30.8177 0.0414 7.5210 14.9038 24.6481 20.2146 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 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