Gaussian 09 GINC-KIMIK2028 CBGUSER 000191695 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 217.0743609999999 0 1 AuxInfo=1/0/N:10,15,13,14,11,12,8,9,7,6,3,4,5,2,1/E:(3,4)(5,6)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,13.1,15.4/rA:29P4OOOO1NCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2;s6s7;s7;s8;s9;s9;s11;s12;s13s14;s7;s8;s10;s10;s10;s11;s12;s6;s6;s13;s14;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13020.inp" -scrdir="/scratch/" chk=000191695.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 000191695 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 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 4 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 2 3 4 5 7 28 29 8 23 24 8 9 16 10 17 11 12 18 19 20 13 21 14 22 15 25 15 26 27 1.6362 1.6372 1.6479 1.4635 1.4655 0.9966 0.9879 1.4885 1.0158 1.0171 1.5599 1.5116 1.1181 1.5297 1.1294 1.4013 1.4032 1.0943 1.0967 1.0985 1.3978 1.0919 1.3969 1.0909 1.3983 1.0886 1.3992 1.0887 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 8 8 23 2 2 2 8 8 9 6 6 6 7 7 10 7 7 11 8 8 8 18 18 19 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 1 1 1 1 1 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 5 4 5 5 7 28 29 23 24 24 8 9 16 9 16 16 7 10 17 10 17 17 11 12 12 18 19 20 19 20 20 13 21 21 14 22 22 15 25 25 15 26 26 14 27 27 103.2032 97.9415 118.2013 99.0433 116.8515 118.1709 116.8825 116.7727 118.1456 110.637 111.2563 107.2462 108.4033 103.9715 109.7888 114.1508 109.9792 110.3259 106.1966 114.095 107.3689 111.9297 108.1165 108.8804 120.9163 119.1164 119.967 111.6729 112.1988 110.7347 108.0414 107.5025 106.4302 119.9274 119.4534 120.6146 119.8363 120.122 120.0413 120.1356 119.8398 120.0245 120.1978 119.8225 119.9793 119.9337 120.0611 120.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 1 23 23 23 24 24 24 2 2 2 9 9 9 16 16 16 2 2 8 8 16 16 6 6 6 7 7 7 17 17 17 7 7 12 12 7 7 11 11 9 9 21 21 9 9 22 22 11 11 25 25 12 12 26 26 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 7 7 7 28 28 28 29 29 29 8 9 16 7 10 17 7 10 17 6 10 17 6 10 17 6 10 17 11 12 11 12 11 12 18 19 20 18 19 20 18 19 20 13 21 13 21 14 22 14 22 15 25 15 25 15 26 15 26 14 27 14 27 13 27 13 27 -81.2115 177.5006 49.499 -62.2478 38.1826 166.2358 -107.5258 147.6579 20.4967 -81.4475 156.7417 38.7118 -162.7502 73.4755 -47.2749 78.143 -45.6312 -166.3816 176.8668 -58.0179 61.8993 -67.7895 57.3258 177.2429 56.8263 -178.0584 -58.1413 25.3537 -154.4533 -92.5569 87.6362 143.0123 -36.7947 -67.1017 54.3721 173.131 172.2718 -66.2544 52.5045 52.8028 174.2767 -66.9644 -179.9958 -0.7758 -0.1904 179.0295 -179.6921 0.0888 0.4991 -179.72 -0.2031 179.7361 -179.4139 0.5253 -0.4157 179.8368 179.8033 0.0557 0.2875 -179.8917 -179.6516 0.1693 0.0231 -179.7978 179.7703 -0.0507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 174 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 29 29 29 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= 7503 NPrTT= 37484 LenC2= 6918 LenP2D= 22709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.51D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00134 0.00151 0.00306 0.00375 0.00552 0.00579 0.00672 0.01580 0.01810 0.02091 0.02107 0.02108 0.02113 0.02115 0.02122 0.02126 0.02174 0.04170 0.04683 0.04956 0.05487 0.05598 0.05697 0.06098 0.08421 0.12062 0.12300 0.14497 0.14875 0.15843 0.15929 0.15994 0.15999 0.16000 0.16003 0.16020 0.16039 0.16087 0.16142 0.16328 0.16803 0.17394 0.18335 0.19311 0.20480 0.21141 0.22008 0.22035 0.23766 0.24484 0.25316 0.27468 0.29546 0.30953 0.31911 0.32555 0.32792 0.33747 0.34020 0.34255 0.34438 0.34678 0.34811 0.34968 0.34997 0.35085 0.38502 0.41696 0.41839 0.44146 0.44267 0.45037 0.45080 0.45438 0.45897 0.46048 0.47455 0.49155 0.51006 0.60159 RFO step: Lambda=-1.83668948D-08. 1 2 0.00063381 0.00000050 0.00000024 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 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 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 3.25474 3.22761 3.24979 2.98772 2.85401 1.87456 1.86894 2.79025 1.93134 1.93582 2.96031 2.87029 2.09147 2.92080 2.09172 2.67890 2.68082 2.08793 2.08950 2.08893 2.66926 2.06748 2.67096 2.07015 2.67315 2.07111 2.67236 2.07088 2.07084 1.87554 1.72672 2.03359 1.71047 1.97954 2.09477 2.06927 1.99871 2.03338 2.00430 1.99642 1.97057 1.90914 1.86046 1.90568 2.00581 1.85816 1.92348 1.87323 1.99367 1.87018 1.97129 1.84115 1.90564 2.12003 2.08197 2.08087 1.91784 1.93559 1.94357 1.88988 1.89131 1.88414 2.09969 2.07973 2.10347 2.10113 2.08155 2.10050 2.09997 2.08991 2.09330 2.09753 2.08970 2.09590 2.08711 2.09823 2.09781 -1.42795 3.08596 0.81487 -1.25360 0.52735 2.75610 -1.21340 -3.11925 1.01699 -1.45535 2.64926 0.57170 -2.51282 1.57066 -0.54237 1.45082 -0.74889 -2.86192 3.03504 -1.03519 1.04500 -1.15673 1.05623 3.13641 0.97800 -3.09223 -1.01204 0.50750 -2.66136 -1.61065 1.50368 2.57343 -0.59543 -1.11077 0.97810 3.07667 3.02498 -1.16933 0.92924 0.98250 3.07137 -1.11324 3.10909 -0.05797 -0.00525 3.11087 -3.10281 0.03603 0.01213 -3.13222 -0.00473 3.13337 -3.12051 0.01759 -0.00905 -3.13916 3.13532 0.00522 0.00788 3.14016 -3.13021 0.00207 -0.00101 -3.13329 3.12906 -0.00323 0.00003 -0.00005 -0.00002 0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00016 -0.00014 0.00009 0.00008 -0.00001 -0.00001 0.00009 0.00004 0.00004 -0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00008 -0.00022 0.00003 0.00011 -0.00004 -0.00028 0.00012 0.00013 -0.00020 -0.00017 -0.00017 -0.00020 0.00010 0.00006 0.00003 -0.00004 0.00004 -0.00004 0.00002 -0.00005 0.00001 -0.00004 0.00009 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00054 0.00046 0.00058 0.00028 0.00039 0.00042 -0.00100 -0.00110 -0.00125 -0.00113 -0.00112 -0.00125 -0.00080 -0.00080 -0.00089 -0.00015 -0.00015 -0.00024 0.00006 0.00007 0.00016 0.00007 0.00008 0.00017 0.00011 0.00012 0.00021 -0.00032 -0.00030 -0.00016 -0.00014 -0.00017 -0.00014 0.00009 0.00009 0.00007 0.00012 0.00011 0.00009 0.00011 0.00010 0.00008 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00006 -0.00001 0.00001 -0.00004 0.00008 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00006 -0.00003 -0.00007 -0.00003 0.00010 -0.00009 -0.00006 0.00002 0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00001 0.00002 -0.00002 0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00006 0.00000 -0.00008 -0.00016 -0.00009 0.00032 0.00025 0.00029 0.00000 0.00000 0.00000 -0.00021 -0.00022 -0.00023 -0.00026 -0.00026 -0.00028 0.00001 0.00004 0.00000 0.00001 0.00004 0.00000 0.00004 0.00007 0.00003 0.00025 0.00020 0.00024 0.00018 0.00021 0.00016 -0.00003 -0.00003 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00003 -0.00004 0.00002 0.00002 0.00007 0.00001 0.00004 -0.00004 -0.00001 0.00002 0.00003 -0.00004 -0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00010 -0.00017 -0.00013 0.00005 0.00016 0.00000 -0.00002 0.00010 0.00004 0.00004 -0.00002 -0.00002 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00016 0.00002 -0.00025 -0.00003 0.00009 0.00006 -0.00036 0.00006 0.00016 -0.00017 -0.00015 -0.00018 -0.00018 0.00009 0.00002 0.00003 -0.00003 0.00006 -0.00005 0.00006 -0.00003 0.00000 -0.00006 0.00007 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00052 0.00052 0.00059 0.00019 0.00023 0.00033 -0.00069 -0.00085 -0.00096 -0.00113 -0.00112 -0.00125 -0.00101 -0.00101 -0.00112 -0.00041 -0.00041 -0.00052 0.00007 0.00011 0.00016 0.00008 0.00012 0.00017 0.00016 0.00019 0.00024 -0.00007 -0.00010 0.00007 0.00004 0.00005 0.00001 0.00006 0.00006 0.00006 0.00009 0.00009 0.00008 0.00012 0.00012 0.00011 -0.00002 0.00002 0.00001 0.00005 0.00000 0.00004 -0.00003 0.00001 0.00002 0.00002 -0.00003 -0.00002 0.00003 0.00003 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00003 3.25484 3.22743 3.24966 2.98777 2.85418 1.87456 1.86892 2.79035 1.93138 1.93586 2.96029 2.87027 2.09146 2.92076 2.09172 2.67890 2.68083 2.08793 2.08951 2.08893 2.66926 2.06748 2.67096 2.07015 2.67315 2.07111 2.67236 2.07088 2.07084 1.87570 1.72674 2.03334 1.71044 1.97963 2.09483 2.06890 1.99876 2.03354 2.00413 1.99627 1.97039 1.90896 1.86055 1.90570 2.00584 1.85813 1.92354 1.87317 1.99373 1.87016 1.97129 1.84109 1.90571 2.12001 2.08198 2.08087 1.91787 1.93559 1.94354 1.88987 1.89131 1.88414 2.09969 2.07971 2.10349 2.10112 2.08155 2.10051 2.09996 2.08991 2.09330 2.09753 2.08971 2.09588 2.08711 2.09824 2.09780 -1.42742 3.08648 0.81546 -1.25340 0.52759 2.75643 -1.21409 -3.12010 1.01603 -1.45648 2.64814 0.57045 -2.51383 1.56964 -0.54349 1.45041 -0.74929 -2.86243 3.03511 -1.03508 1.04516 -1.15665 1.05634 3.13658 0.97816 -3.09203 -1.01180 0.50744 -2.66146 -1.61058 1.50372 2.57347 -0.59542 -1.11071 0.97816 3.07673 3.02507 -1.16924 0.92932 0.98262 3.07149 -1.11313 3.10906 -0.05795 -0.00525 3.11093 -3.10281 0.03607 0.01210 -3.13221 -0.00472 3.13339 -3.12054 0.01757 -0.00902 -3.13913 3.13532 0.00520 0.00786 3.14017 -3.13024 0.00207 -0.00101 -3.13333 3.12906 -0.00325 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.003190 0.000634 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.993431e-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 1 1 1 1 2 3 4 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 2 3 4 5 7 28 29 8 23 24 8 9 16 10 17 11 12 18 19 20 13 21 14 22 15 25 15 26 27 1.7223 1.708 1.7197 1.581 1.5103 0.992 0.989 1.4765 1.022 1.0244 1.5665 1.5189 1.1068 1.5456 1.1069 1.4176 1.4186 1.1049 1.1057 1.1054 1.4125 1.0941 1.4134 1.0955 1.4146 1.096 1.4142 1.0959 1.0958 -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 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 2 2 2 3 3 4 1 1 1 8 8 23 2 2 2 8 8 9 6 6 6 7 7 10 7 7 11 8 8 8 18 18 19 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 1 1 1 1 1 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 5 4 5 5 7 28 29 23 24 24 8 9 16 9 16 16 7 10 17 10 17 17 11 12 12 18 19 20 19 20 20 13 21 21 14 22 22 15 25 25 15 26 26 14 27 27 107.4604 98.9337 116.5163 98.0027 113.4192 120.0215 118.5603 114.5174 116.5042 114.8381 114.3862 112.9051 109.3858 106.5966 109.1875 114.9244 106.4649 110.2071 107.3279 114.229 107.1536 112.9465 105.4901 109.1852 121.4686 119.288 119.2252 109.8842 110.9009 111.3583 108.2824 108.3638 107.9531 120.3036 119.16 120.5202 120.3858 119.2642 120.3498 120.3193 119.7431 119.9373 120.1796 119.7311 120.0861 119.5824 120.22 120.1954 -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 3 4 5 2 4 5 2 3 5 1 1 1 23 23 23 24 24 24 2 2 2 9 9 9 16 16 16 2 2 8 8 16 16 6 6 6 7 7 7 17 17 17 7 7 12 12 7 7 11 11 9 9 21 21 9 9 22 22 11 11 25 25 12 12 26 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 7 7 7 28 28 28 29 29 29 8 9 16 7 10 17 7 10 17 6 10 17 6 10 17 6 10 17 11 12 11 12 11 12 18 19 20 18 19 20 18 19 20 13 21 13 21 14 22 14 22 15 25 15 25 15 26 15 26 14 27 14 27 13 27 13 -81.8152 176.8125 46.6888 -71.8259 30.2152 157.9131 -69.523 -178.7201 58.2692 -83.3852 151.7914 32.7561 -143.9739 89.9921 -31.0756 83.126 -42.908 -163.9757 173.895 -59.3118 59.8741 -66.276 60.5173 179.7032 56.0352 -177.1715 -57.9856 29.0778 -152.4846 -92.2834 86.1543 147.4465 -34.1159 -63.6425 56.0407 176.2803 173.3189 -66.998 53.2416 56.2933 175.9765 -63.7839 178.1376 -3.3215 -0.301 178.2399 -177.7781 2.0642 0.6949 -179.4627 -0.2711 179.5287 -178.7921 1.0078 -0.5186 -179.8604 179.6408 0.299 0.4514 179.9181 -179.348 0.1186 -0.0576 -179.5244 179.2818 -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 0 217.0743609999999 AuxInfo=1/0/N:10,15,13,14,11,12,8,9,7,6,3,4,5,2,1/E:(3,4)(5,6)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,13.1,15.4/rA:29P4OOOO1NCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2;s6s7;s7;s8;s9;s9;s11;s12;s13s14;s7;s8;s10;s10;s10;s11;s12;s6;s6;s13;s14;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.636213 0.000000 1.637200 2.565408 0.000000 1.647876 2.477444 2.498807 0.000000 1.463520 2.661268 2.643262 2.671053 0.000000 4.562642 3.726785 5.341545 5.925585 4.349414 0.000000 2.644516 1.465530 3.279713 3.875363 3.182028 2.438055 0.000000 3.310053 2.454497 4.368978 4.532335 3.217312 1.488457 1.559910 0.000000 3.849875 2.345705 4.233252 4.756660 4.632061 3.030089 1.511574 2.578296 0.000000 3.983031 2.930054 5.290794 4.744235 3.999823 2.532696 2.560394 1.529695 3.059950 0.000000 4.271844 2.657431 4.763461 4.705001 5.256190 4.143791 2.534775 3.443764 1.401304 3.335514 0.000000 4.976672 3.628307 5.085464 6.029427 5.647382 3.193506 2.513562 3.377624 1.403208 4.041077 2.428374 0.000000 5.619058 4.030620 5.947109 5.944286 6.646023 5.110469 3.815514 4.666224 2.423167 4.449182 1.397751 2.799555 0.000000 6.170908 4.725550 6.209326 7.037356 6.958213 4.373594 3.800352 4.614692 2.422995 4.994670 2.798190 1.396936 2.421843 0.000000 6.442761 4.888004 6.582627 7.003225 7.388059 5.205857 4.310320 5.147485 2.798863 5.167250 2.423062 2.423923 1.398251 1.399187 0.000000 2.741744 2.123101 2.905578 4.206174 3.158478 2.657009 1.118137 2.208044 2.170084 3.523475 3.379717 2.685922 4.538791 4.050010 4.807297 0.000000 2.958665 2.704540 4.137227 4.268465 2.403872 2.120073 2.191915 1.129396 3.522892 2.175685 4.370537 4.340749 5.670498 5.645095 6.208505 2.514797 0.000000 4.694645 3.884657 6.101482 5.432189 4.411655 2.874769 3.518061 2.184915 4.104516 1.094299 4.396375 4.964628 5.434750 5.898238 6.103873 4.364952 2.479697 0.000000 4.725274 3.398363 5.880685 5.404778 4.952827 2.789484 2.885409 2.193286 2.810232 1.096733 2.874532 3.641071 3.733349 4.344944 4.385958 3.899693 3.109094 1.773048 0.000000 3.512560 2.534640 4.938146 3.937070 3.708728 3.472121 2.755996 2.176358 3.297413 1.098509 3.246809 4.517836 4.437572 5.431550 5.400649 3.783231 2.560322 1.768408 1.758145 0.000000 3.828027 2.300005 4.539272 3.949841 4.863272 4.541707 2.736822 3.520342 2.158814 3.160668 1.091858 3.414320 2.168011 3.889964 3.416277 3.693474 4.279346 4.191080 2.898709 2.719553 0.000000 5.134550 4.026582 5.137702 6.403057 5.600393 2.873494 2.712509 3.410269 2.166915 4.387104 3.417735 1.090918 3.890470 2.160412 3.412349 2.498886 4.232864 5.197694 4.154245 4.995604 4.314897 0.000000 5.137809 4.486164 6.030719 6.495691 4.656131 1.015772 3.327623 2.076788 4.017175 2.864286 5.053723 4.175334 6.013709 5.294692 6.116728 3.511560 2.333078 2.814084 3.236440 3.857813 5.365836 3.794947 0.000000 5.214943 4.117739 5.951237 6.464094 5.192203 1.017089 2.795290 2.085106 2.855140 2.675083 3.855214 2.785303 4.596318 3.742044 4.549443 3.166563 2.976832 3.070416 2.511801 3.676378 4.409455 2.609599 1.636724 0.000000 6.199782 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3.144050 0.000000 4.472251 2.781310 5.043613 4.987167 5.513976 4.170072 2.562173 3.483988 1.417612 3.432146 0.000000 5.101154 3.714078 5.298274 6.242090 5.772900 3.221487 2.535301 3.401139 1.418631 4.132366 2.446614 0.000000 5.829886 4.169586 6.230049 6.248420 6.912308 5.137324 3.856033 4.710688 2.454699 4.555575 1.412509 2.823044 0.000000 6.327987 4.843905 6.442876 7.291854 7.122406 4.400651 3.839840 4.648645 2.457378 5.100902 2.825800 1.413414 2.444577 0.000000 6.640312 5.030928 6.851942 7.299228 7.618001 5.236352 4.360183 5.193438 2.841919 5.282301 2.452253 2.450957 1.414571 1.414153 0.000000 2.828010 2.145828 3.166130 4.365503 3.202751 2.612278 1.106757 2.159102 2.166393 3.512025 3.410840 2.686396 4.583888 4.076878 4.854853 0.000000 3.069345 2.688480 4.337457 4.418161 2.544308 2.090320 2.146024 1.106892 3.497839 2.176829 4.380848 4.312243 5.687015 5.633824 6.218907 2.407947 0.000000 4.898545 3.977556 6.385587 5.686477 4.635515 2.835111 3.542556 2.184347 4.180210 1.104883 4.505143 5.034340 5.553322 5.986817 6.216007 4.325419 2.487740 0.000000 4.929546 3.497195 6.179813 5.657324 5.191851 2.794355 2.913792 2.197940 2.894699 1.105717 2.956973 3.741576 3.828951 4.458699 4.499430 3.893621 3.101933 1.791609 0.000000 3.726798 2.641344 5.240876 4.187487 3.970958 3.487565 2.812757 2.203493 3.419066 1.105414 3.401477 4.644665 4.606382 5.585288 5.573695 3.803474 2.558716 1.792284 1.788311 0.000000 4.050376 2.422508 4.827367 4.250913 5.168703 4.577354 2.765353 3.574761 2.172096 3.260731 1.094062 3.434722 2.182146 3.919657 3.445990 3.730024 4.315018 4.322078 2.970413 2.884363 0.000000 5.209778 4.079109 5.301082 6.567071 5.650663 2.907981 2.722617 3.423197 2.175306 4.464345 3.436738 1.095474 3.918490 2.182316 3.445320 2.473502 4.185647 5.243995 4.247173 5.096645 4.334907 0.000000 5.191288 4.523624 6.132029 6.644531 4.636366 1.022021 3.311851 2.119542 4.065847 3.049391 5.166298 4.189410 6.141279 5.343615 6.220077 3.335916 2.298192 2.989738 3.455619 4.011209 5.505538 3.744532 0.000000 5.431128 4.265586 6.283959 6.739712 5.364559 1.024392 2.893285 2.116260 2.981370 2.711237 3.962350 2.919201 4.697487 3.855450 4.655500 3.210571 2.973363 3.029306 2.550506 3.740791 4.514851 2.752170 1.705539 0.000000 6.427403 4.799639 6.869265 6.579426 7.591726 6.077160 4.735420 5.533446 3.445274 5.147999 2.175412 3.918989 1.095985 3.438621 2.179359 5.534879 6.478699 6.108219 4.387507 5.038607 2.511922 5.014412 7.062256 5.626899 0.000000 7.214530 5.815823 7.207643 8.269210 7.927320 4.942092 4.710218 5.437814 3.447457 5.987747 3.921631 2.175995 3.439574 1.095863 2.180480 4.775662 6.393739 6.796497 5.340838 6.566048 5.015420 2.510417 5.793907 4.341456 4.346906 0.000000 7.697404 6.091312 7.850458 8.280731 8.707724 6.223225 5.455988 6.252112 3.937758 6.259458 3.445379 3.444500 2.182276 2.181636 1.095844 5.929684 7.293485 7.151030 5.399295 6.546980 4.352704 4.352154 7.181261 5.562260 2.513089 2.514667 0.000000 2.303765 3.088611 0.991975 2.573588 3.591305 6.276717 4.036643 5.272879 4.711238 6.072970 5.050986 5.564346 6.124815 6.560022 6.809770 3.799159 5.099434 6.950920 6.568794 5.627569 4.774749 5.710617 6.909212 6.880614 6.651879 7.350682 7.744882 0.000000 2.335284 2.919315 3.520169 0.989001 3.177695 6.229548 4.358155 4.782737 5.253678 4.735533 5.121518 6.602121 6.379589 7.620963 7.530110 4.842639 4.463793 5.338961 5.432082 3.808476 4.253522 6.993299 6.721217 6.818710 6.618539 8.641696 8.498541 3.547806 0.000000 0.8219442 0.3262439 0.2842043 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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 37484 LenC2= 6871 LenP2D= 22406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.04D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1046.71973241257 -1046.71294517109 0.006787241483 -1047.07289650977 -0.359951338680 -1045.34269565768 1.730200852092 -1047.07716686996 -1.734471212282 -1047.25357433643 -0.176407466470 -1047.25504267147 -0.001468335044 -1047.25563925870 -0.000596587223 -1047.25569809329 -0.000058834596 -1047.25570156983 -0.000003476540 -1047.25582031155 -0.000118741720 -1047.25582044944 -0.000000137884 -1047.25582046231 -0.000000012877 -1047.25582059459 -0.000000132274 -1047.25582060499 -0.000000010400 -1047.25582060563 -0.000000000641 -1047.25582060568 -0.000000000052 -1047.25582060574 -0.000000000056 -1047.25582061 18 1.043993080532e+03 -4.859046451205e+03 1.569795906642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.78242314e-01 3.14027394e-01 1.03348062e+00 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 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.039453572 0.082222834 0.004051465 0.024494590 0.002590154 0.015915931 0.003248608 0.023195668 -0.038231221 -0.019393064 0.025894461 0.027032356 -0.073719104 -0.113408942 -0.004496129 -0.006748327 0.002086446 0.001036641 0.007595971 -0.004133695 -0.001162556 -0.005808321 -0.007791567 -0.010532068 -0.006566214 -0.007836788 -0.007738042 -0.001390656 0.004943881 0.005574137 -0.006297764 0.003884986 0.008070960 -0.000628170 -0.005380258 -0.005535768 0.001053000 0.005436676 0.006822739 0.008542360 -0.003112547 -0.005580240 0.010505154 0.003294138 0.000786212 0.000832579 -0.003503682 0.006754452 0.013626604 0.004663583 -0.000807462 -0.002305589 -0.006855934 0.001480351 0.006122609 -0.000410947 -0.000681927 -0.003399223 0.003307185 0.002299480 -0.000791780 0.000717655 -0.000286932 -0.001908336 -0.001697665 -0.002241861 -0.006771880 -0.011164024 -0.001627835 0.012275688 0.004518838 0.000968698 0.001062276 0.003272968 0.003599284 0.003568308 -0.001305080 -0.003133836 0.004923339 0.001914505 0.000404616 -0.003440702 -0.007806265 -0.001765927 0.001864475 0.002463418 -0.000975516 0.113408942 0.019550441 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1047.28580870224 -1047.28582335568 -0.000014653446 -1047.28582215900 0.000001196681 -1047.28582357067 -0.000001411665 -1047.28582359443 -0.000000023760 -1047.28582360888 -0.000000014449 -1047.28582360981 -0.000000000931 -1047.28582360982 -0.000000000014 -1047.28582360983 -0.000000000011 -1047.28582361 9 1.042807303097e+03 -4.789631002134e+03 1.535943733697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74226 1.22732 0.95370 1.02785 1.05574 0.19931 1.82946 1.83101 1.82791 0.16557 0.16456 0.16624 0.55148 0.57779 0.53008 0.28601 0.17476 0.29897 1.13247 0.85931 0.93786 0.97293 0.99698 1.17700 1.21527 0.34510 0.43300 0.49531 1.13237 0.85948 0.93983 0.95404 1.30694 1.03447 1.09690 0.56371 0.30885 0.46100 1.13236 0.85953 0.93758 0.94437 1.28323 1.12661 1.03156 0.55253 0.50214 0.31958 1.13275 0.85900 0.97057 1.00571 1.12812 0.99189 1.18703 0.45173 0.36943 0.49643 1.15925 0.83125 0.82683 0.75608 0.93846 0.94848 1.20348 0.15534 0.21505 0.54467 1.17454 0.81383 0.74477 0.65438 0.80065 0.78590 0.93119 0.05971 0.00220 0.15260 1.17440 0.81413 0.73320 0.56513 0.90559 0.80972 0.85823 0.17492 0.06093 0.06751 1.17438 0.81395 0.75469 0.41935 0.88873 0.83685 0.86518 -0.14936 0.05847 -0.05520 1.17426 0.81432 0.72545 0.68603 0.92165 0.92208 0.86423 0.22996 0.22425 0.13797 1.17439 0.81402 0.75222 0.55387 0.92914 0.82646 0.85670 0.08687 0.17122 0.19623 1.17439 0.81403 0.75209 0.55818 0.90905 0.83476 0.86794 0.05568 0.23856 0.21876 1.17441 0.81413 0.75457 0.52601 0.90819 0.83249 0.86358 -0.01518 0.20952 0.16692 1.17442 0.81415 0.75512 0.52251 0.91978 0.82193 0.86200 0.08615 0.13846 0.13509 1.17442 0.81417 0.75550 0.53392 0.92875 0.82271 0.84982 0.13413 0.15026 0.07510 0.51293 0.22737 0.51345 0.21323 0.51006 0.27070 0.50993 0.26407 0.50890 0.27527 0.51376 0.22837 0.51385 0.22195 0.50106 0.21421 0.49993 0.21908 0.51612 0.25840 0.51595 0.25617 0.51586 0.25519 0.46655 0.12644 0.46764 0.13132 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 P O O O O N C C C C C C C C C H H H H H H H H H H H H H H 1.389982 -0.565232 -0.657586 -0.689496 -0.592659 -0.578898 -0.119782 -0.163775 0.392974 -0.700186 -0.361120 -0.423439 -0.234642 -0.229609 -0.238782 0.259702 0.273320 0.219243 0.226003 0.215831 0.257872 0.264194 0.284730 0.280990 0.225484 0.227875 0.228955 0.407011 0.401041 0.00000 1.10660161e+00 2.21661665e-01 1.10035017e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8127 0.5634 2.7968 4.0064 -103.6938 -87.1945 -95.4459 -6.3440 -11.0781 -0.1873 -8.2490 8.2502 -0.0012 -6.3440 -11.0781 -0.1873 193.2186 -16.0637 52.7092 29.7182 33.0879 50.8385 31.9535 15.8119 12.9473 10.1944 -3638.7335 -984.9241 -683.7195 13.1631 -309.9136 45.2900 10.4696 -165.5676 73.0318 -780.0557 -672.3240 -276.2287 48.8086 0.7870 -12.7521 0 -1047.2858236 5.506E-9 1.468E-5 -6.132964,6.1338439,-0.0008799,-4.716598,-8.2363097,-0.1392631 C01 [X(C9H14N1O4P1)] 1.1066016 0.2216617 1.1003502 @ -0.000027391 0.000061825 -0.000060409 0.000001719 0.000006043 0.000056024 -0.000018956 -0.000022917 0.000042506 0.000021359 -0.000023628 -0.000005071 0.000007406 -0.000026798 0.000005999 0.000002551 0.000006001 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AuxInfo=1/0/N:10,15,13,14,11,12,8,9,7,6,3,4,5,2,1/E:(3,4)(5,6)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,13.1,15.4/rA:29P4OOOO1NCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2;s6s7;s7;s8;s9;s9;s11;s12;s13s14;s7;s8;s10;s10;s10;s11;s12;s6;s6;s13;s14;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000191695 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H14NO4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 217.0743609999999 0 1 AuxInfo=1/0/N:10,15,13,14,11,12,8,9,7,6,3,4,5,2,1/E:(3,4)(5,6)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,13.1,15.4/rA:29P4OOOO1NCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2;s6s7;s7;s8;s9;s9;s11;s12;s13s14;s7;s8;s10;s10;s10;s11;s12;s6;s6;s13;s14;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28305.inp" -scrdir="/scratch/" chk=000191695-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 000191695 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 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000290 0.000080 0.086269 0.023773 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.473664e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1163.5941434128 186 428 186 61 61 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 29 29 29 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 0 217.0743609999999 AuxInfo=1/0/N:10,15,13,14,11,12,8,9,7,6,3,4,5,2,1/E:(3,4)(5,6)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,13.1,15.4/rA:29P4OOOO1NCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2;s6s7;s7;s8;s9;s9;s11;s12;s13s14;s7;s8;s10;s10;s10;s11;s12;s6;s6;s13;s14;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.722335 0.000000 1.707975 2.765667 0.000000 1.719713 2.616061 2.586974 0.000000 1.581031 2.810254 2.750161 2.859679 0.000000 4.698666 3.781253 5.586999 6.112964 4.454578 0.000000 2.781109 1.510279 3.541430 4.061728 3.333224 2.451939 0.000000 3.478577 2.511089 4.636166 4.739682 3.398493 1.476537 1.566530 0.000000 3.993424 2.428667 4.473305 4.976473 4.803516 3.053720 1.518891 2.601249 0.000000 4.184389 3.019414 5.583064 4.983064 4.236240 2.538156 2.594400 1.545619 3.144050 0.000000 4.472251 2.781310 5.043613 4.987167 5.513976 4.170072 2.562172 3.483988 1.417612 3.432146 0.000000 5.101155 3.714078 5.298274 6.242089 5.772899 3.221488 2.535301 3.401139 1.418631 4.132366 2.446614 0.000000 5.829886 4.169586 6.230048 6.248420 6.912307 5.137324 3.856032 4.710688 2.454698 4.555575 1.412509 2.823044 0.000000 6.327988 4.843905 6.442877 7.291853 7.122406 4.400651 3.839840 4.648645 2.457378 5.100903 2.825800 1.413414 2.444577 0.000000 6.640313 5.030928 6.851943 7.299228 7.618001 5.236353 4.360183 5.193438 2.841920 5.282302 2.452253 2.450958 1.414571 1.414153 0.000000 2.828011 2.145828 3.166131 4.365503 3.202750 2.612277 1.106757 2.159102 2.166392 3.512025 3.410840 2.686395 4.583888 4.076878 4.854853 0.000000 3.069345 2.688479 4.337457 4.418160 2.544307 2.090320 2.146024 1.106893 3.497839 2.176830 4.380847 4.312243 5.687014 5.633824 6.218907 2.407946 0.000000 4.898545 3.977557 6.385587 5.686477 4.635515 2.835110 3.542556 2.184346 4.180210 1.104883 4.505143 5.034339 5.553322 5.986817 6.216007 4.325418 2.487741 0.000000 4.929546 3.497196 6.179813 5.657324 5.191851 2.794355 2.913792 2.197940 2.894699 1.105718 2.956972 3.741576 3.828950 4.458699 4.499430 3.893620 3.101933 1.791610 0.000000 3.726798 2.641345 5.240876 4.187487 3.970957 3.487565 2.812756 2.203493 3.419066 1.105414 3.401476 4.644664 4.606382 5.585287 5.573695 3.803474 2.558716 1.792284 1.788311 0.000000 4.050376 2.422508 4.827367 4.250913 5.168703 4.577355 2.765353 3.574761 2.172096 3.260731 1.094061 3.434722 2.182146 3.919657 3.445990 3.730025 4.315018 4.322078 2.970413 2.884363 0.000000 5.209779 4.079109 5.301083 6.567071 5.650663 2.907982 2.722617 3.423198 2.175306 4.464346 3.436739 1.095474 3.918490 2.182317 3.445321 2.473501 4.185647 5.243995 4.247173 5.096645 4.334907 0.000000 5.191288 4.523624 6.132029 6.644530 4.636365 1.022020 3.311851 2.119541 4.065847 3.049391 5.166297 4.189409 6.141278 5.343615 6.220077 3.335915 2.298192 2.989738 3.455619 4.011208 5.505537 3.744531 0.000000 5.431129 4.265586 6.283959 6.739711 5.364558 1.024392 2.893285 2.116260 2.981370 2.711238 3.962350 2.919201 4.697487 3.855451 4.655501 3.210570 2.973363 3.029305 2.550506 3.740791 4.514852 2.752170 1.705538 0.000000 6.427403 4.799638 6.869265 6.579426 7.591725 6.077161 4.735419 5.533445 3.445274 5.147999 2.175411 3.918989 1.095985 3.438621 2.179358 5.534878 6.478698 6.108219 4.387507 5.038606 2.511922 5.014413 7.062255 5.626900 0.000000 7.214531 5.815823 7.207643 8.269209 7.927319 4.942092 4.710217 5.437814 3.447457 5.987747 3.921631 2.175995 3.439574 1.095863 2.180480 4.775662 6.393738 6.796497 5.340837 6.566048 5.015420 2.510417 5.793906 4.341456 4.346906 0.000000 7.697404 6.091312 7.850459 8.280730 8.707724 6.223226 5.455988 6.252113 3.937759 6.259459 3.445379 3.444501 2.182277 2.181637 1.095843 5.929685 7.293485 7.151031 5.399295 6.546980 4.352704 4.352155 7.181261 5.562261 2.513089 2.514667 0.000000 2.303764 3.088610 0.991974 2.573587 3.591304 6.276716 4.036643 5.272880 4.711238 6.072969 5.050986 5.564347 6.124814 6.560022 6.809771 3.799160 5.099433 6.950920 6.568794 5.627568 4.774749 5.710617 6.909211 6.880614 6.651879 7.350683 7.744883 0.000000 2.335284 2.919315 3.520169 0.989002 3.177696 6.229548 4.358156 4.782738 5.253679 4.735533 5.121519 6.602122 6.379589 7.620963 7.530111 4.842639 4.463793 5.338962 5.432083 3.808476 4.253522 6.993299 6.721217 6.818710 6.618539 8.641697 8.498541 3.547806 0.000000 C9H14NO4P 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 0 217.0743609999999 AuxInfo=1/0/N:10,15,13,14,11,12,8,9,7,6,3,4,5,2,1/E:(3,4)(5,6)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,13.1,15.4/rA:29P4OOOO1NCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2;s6s7;s7;s8;s9;s9;s11;s12;s13s14;s7;s8;s10;s10;s10;s11;s12;s6;s6;s13;s14;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8219442 0.3262439 0.2842043 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= 7503 NPrTT= 37484 LenC2= 6871 LenP2D= 22406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.04D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1046.73802863716 -1046.49738259115 0.240646046015 -1046.85221117299 -0.354828581847 -1046.05612238621 0.796088786783 -1047.25904673514 -1.202924348926 -1047.27668236204 -0.017635626903 -1047.28545088122 -0.008768519179 -1047.28585761881 -0.000406737593 -1047.28591690013 -0.000059281319 -1047.28592352418 -0.000006624045 -1047.28582726771 0.000096256465 -1047.28582744786 -0.000000180152 -1047.28582755051 -0.000000102650 -1047.28582769244 -0.000000141923 -1047.28582773751 -0.000000045074 -1047.28582773921 -0.000000001704 -1047.28582773933 -0.000000000115 -1047.28582773933 0.000000000000 -1047.28582773932 0.000000000011 -1047.28582774 19 1.042807147494e+03 -4.789630657221e+03 1.535943538574e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510275. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.47D-15 1.11D-09 XBig12= 2.44D+02 7.74D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.47D-15 1.11D-09 XBig12= 5.23D+01 2.34D+00. 87 vectors produced by pass 2 Test12= 8.47D-15 1.11D-09 XBig12= 2.22D-01 8.34D-02. 87 vectors produced by pass 3 Test12= 8.47D-15 1.11D-09 XBig12= 6.41D-05 1.28D-03. 58 vectors produced by pass 4 Test12= 8.47D-15 1.11D-09 XBig12= 1.56D-08 1.67D-05. 8 vectors produced by pass 5 Test12= 8.47D-15 1.11D-09 XBig12= 1.68D-12 1.17D-07. 3 vectors produced by pass 6 Test12= 8.47D-15 1.11D-09 XBig12= 6.01D-16 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 417 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.505 13.793 123.887 7.811 -14.975 121.289 274.886 38.815 222.793 14.580 -53.681 236.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1602.800S 2017-10-19T22:48:32.000+02:00 -76.53781 -18.81321 -18.80773 -18.80558 -18.76238 -13.97781 -9.97010 -9.93739 -9.91976 -9.91009 -9.90980 -9.90952 -9.90808 -9.90687 -9.88411 -6.50617 -4.72283 -4.72242 -4.72181 -1.00478 -0.95071 -0.94569 -0.89615 -0.81130 -0.77959 -0.70903 -0.67735 -0.66571 -0.63028 -0.59609 -0.55466 -0.54838 -0.52306 -0.51488 -0.47951 -0.46353 -0.45679 -0.42267 -0.41589 -0.39830 -0.39474 -0.39299 -0.37668 -0.37432 -0.36333 -0.34779 -0.34182 -0.33347 -0.32557 -0.32024 -0.31900 -0.30587 -0.30184 -0.29720 -0.28978 -0.27373 -0.26067 -0.24744 -0.22894 -0.22486 -0.18495 -0.07345 -0.04427 -0.04078 -0.00782 0.01663 0.04629 0.06036 0.06970 0.07569 0.09108 0.10028 0.10960 0.11439 0.11922 0.13082 0.13365 0.13937 0.14425 0.15173 0.16548 0.17116 0.17946 0.18677 0.20059 0.21313 0.21426 0.22849 0.24349 0.26366 0.27471 0.27485 0.29295 0.29878 0.32266 0.33813 0.34345 0.35027 0.35071 0.36122 0.37223 0.37553 0.38112 0.39827 0.40109 0.40270 0.41155 0.42425 0.42691 0.43665 0.44962 0.45553 0.46990 0.48750 0.48933 0.49973 0.52913 0.53870 0.56892 0.58562 0.59433 0.60670 0.61195 0.61745 0.63049 0.64322 0.65462 0.65762 0.66215 0.70840 0.72222 0.72962 0.73837 0.76987 0.79290 0.79459 0.82273 0.84366 0.87045 0.88661 0.90174 0.91802 0.93978 0.94242 0.97630 0.99465 1.00110 1.02044 1.03808 1.04896 1.08235 1.08544 1.11108 1.12740 1.13456 1.17524 1.19778 1.24741 1.27074 1.29011 1.35313 1.38362 1.42694 1.50011 1.51979 1.60379 1.73383 4.58036 4.63510 4.66265 6.13449 22.31758 22.50980 22.55430 22.57357 22.61629 22.64191 22.66294 22.68320 22.77778 31.47260 41.36545 41.43533 41.46346 41.53406 166.47221 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 P O O O O N C C C C C C C C C H H H H H H H H H H H H H H 1.390112 -0.565228 -0.657605 -0.689512 -0.592708 -0.578890 -0.120057 -0.163840 0.393114 -0.700085 -0.360997 -0.423583 -0.234553 -0.229567 -0.238825 0.259717 0.273337 0.219222 0.225995 0.215819 0.257843 0.264218 0.284730 0.281004 0.225448 0.227858 0.228984 0.407012 0.401037 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 15 P O O O O N C C C C C C C C C 1.390112 -0.565228 -0.250593 -0.288475 -0.592708 -0.013157 0.139660 0.109498 0.393114 -0.039050 -0.103154 -0.159365 -0.009104 -0.001709 -0.009841 0.00000 -1.15862536e+00 -1.52630412e-01 1.05765105e+00 1.65504728e+02 1.37928134e+01 1.23887176e+02 7.81091976e+00 -1.49754455e+01 1.21288701e+02 -7.8968 -3.2731 0.0011 0.0013 0.0013 3.7550 20.5262 34.1551 42.6615 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 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 15.6839 34.0432 42.5387 73.1285 90.4955 101.9265 136.0831 165.4681 177.4660 200.1262 216.2994 244.8019 248.4196 263.5872 292.2197 310.1347 329.1642 351.9506 389.4597 398.2359 404.7078 453.3517 499.8346 524.0310 586.3635 616.5529 631.6873 673.2278 706.6366 738.7649 750.8646 784.8955 800.4327 849.0522 858.3826 904.7049 923.1465 946.5318 975.3309 979.5545 989.9732 996.2002 1003.4628 1006.7120 1027.5504 1081.5323 1105.9241 1107.9200 1129.2117 1172.0738 1185.6100 1194.1971 1217.5766 1255.9688 1292.6871 1325.5935 1357.1623 1378.8971 1382.4397 1389.4236 1439.3641 1464.7666 1477.4571 1482.8204 1591.6677 1613.5532 1633.4341 2977.8256 3013.1724 3022.7714 3077.4207 3081.1588 3124.2965 3133.7918 3147.3468 3159.1693 3169.9385 3473.1974 3579.5037 3605.4727 3620.6078 7.0982 4.3963 4.0886 3.8221 3.0021 4.0429 2.0862 2.2174 3.2121 1.3725 1.9804 2.1458 1.3270 3.0770 3.9888 3.3030 3.5187 6.1244 3.9544 3.9530 2.8652 2.9385 6.0638 3.5083 1.5272 5.9783 3.8875 8.5824 1.7790 8.7683 2.4538 6.6415 2.9330 2.6079 1.2495 7.2216 1.4489 1.6159 1.5930 1.3902 6.1026 1.3086 1.3629 1.2330 2.1711 1.6083 3.5465 3.4289 1.5960 1.0540 1.1427 2.1078 2.0336 1.3317 1.3734 1.2649 1.5246 1.5320 1.4106 2.4166 2.1298 1.0500 1.0533 2.3318 6.1283 6.0405 1.0949 1.0352 1.0855 1.0880 1.0991 1.1000 1.0847 1.0885 1.0935 1.0967 1.0990 1.0453 1.0660 1.0982 1.0666 0.0010 0.0030 0.0044 0.0120 0.0145 0.0247 0.0228 0.0358 0.0596 0.0324 0.0546 0.0758 0.0483 0.1260 0.2007 0.1872 0.2246 0.4470 0.3534 0.3694 0.2765 0.3558 0.8926 0.5676 0.3094 1.3390 0.9140 2.2918 0.5234 2.8195 0.8151 2.4107 1.1072 1.1077 0.5424 3.4826 0.7275 0.8530 0.8928 0.7860 3.5238 0.7651 0.8086 0.7363 1.3506 1.1084 2.5557 2.4798 1.1991 0.8531 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