Gaussian 09 GINC-KIMIK2075 CBGUSER 000231984 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 188.0965999999999 0 1 AuxInfo=1/0/N:13,11,12,7,9,10,8,14,5,6,1,2,3,4/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:22OO1O1O1NNC3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s3s4;;s5;s8;s6s8;s7s9;s7s10;s7;s1s2s9;s11;s12;s13;s13;s13;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24867.inp" -scrdir="/scratch/" chk=000231984.chk nprocshared=4 mem=3GB #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 000231984 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 5 5 6 7 7 7 8 8 9 9 10 11 12 13 13 13 14 22 14 6 6 8 20 21 10 11 12 13 9 10 11 14 12 15 16 17 18 19 1.3766 0.9987 1.219 1.2203 1.2313 1.3594 1.0252 1.0246 1.453 1.4066 1.3906 1.4932 1.4438 1.4362 1.3958 1.462 1.4113 1.099 1.1004 1.0988 1.1 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 8 8 20 3 3 4 11 11 12 5 5 9 8 8 11 6 6 8 7 7 9 7 7 10 7 7 7 17 17 18 1 1 2 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 22 20 21 21 4 10 10 12 13 13 9 10 10 11 14 14 8 12 12 9 15 15 10 16 16 17 18 19 18 19 19 2 9 9 111.7254 121.368 121.4632 117.1688 123.2041 118.3057 118.4902 118.8393 119.8993 121.2614 120.6906 122.1588 117.1506 120.4466 119.9044 119.649 122.5919 117.0207 120.3874 121.6375 119.5104 118.8521 121.5386 120.3738 118.0877 112.6698 111.4627 111.4641 106.7417 106.74 107.4445 118.4677 112.5716 128.9607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 20 20 21 21 3 3 4 4 12 12 13 13 11 11 13 13 11 11 11 12 12 12 5 5 10 10 5 5 9 9 8 8 14 14 8 8 11 11 6 6 8 8 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 14 14 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 2 9 9 10 9 10 8 12 8 12 9 15 9 15 10 16 10 16 17 18 19 17 18 19 11 14 11 14 6 12 6 12 7 15 7 15 1 2 1 2 7 16 7 16 0.001 -179.9996 -179.9955 0.008 -0.0074 179.9961 179.99 -0.0096 -0.0106 179.9898 -0.0028 179.9981 179.9968 -0.0022 0.0027 -179.9959 -179.9969 0.0044 179.9938 -60.029 60.0178 -0.0066 119.9706 -119.9825 -179.9958 0.005 0.0009 -179.9983 -0.0039 179.9956 179.9994 -0.001 0.001 -180.0 -179.9998 -0.0007 -179.9971 0.0022 0.0036 -179.9971 179.9988 -0.0026 -0.0008 179.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 132 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4670 LenP2D= 16252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.25D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00856 0.00991 0.01269 0.01501 0.01527 0.01552 0.01644 0.01672 0.01832 0.01943 0.02001 0.02056 0.02078 0.02120 0.02226 0.02230 0.07198 0.07234 0.09601 0.12437 0.15398 0.16000 0.16000 0.16001 0.16003 0.16015 0.16137 0.20122 0.23553 0.23998 0.24088 0.24990 0.25000 0.25001 0.25012 0.25741 0.31622 0.33393 0.33665 0.33683 0.33712 0.33801 0.33867 0.35166 0.36856 0.38317 0.42060 0.43294 0.43603 0.43847 0.45355 0.46397 0.47956 0.48892 0.52844 0.64038 0.69255 0.83125 0.90398 0.95671 RFO step: Lambda=-4.07957545D-07. 1 2 0.00096685 0.00000094 0.00000076 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.64435 1.87936 2.39684 2.44363 2.47860 2.57337 1.94024 1.94390 2.76026 2.67743 2.65857 2.86717 2.75065 2.73521 2.66766 2.78330 2.67397 2.06858 2.06732 2.08366 2.08976 2.08976 1.89311 2.04674 2.05580 2.18065 2.12564 2.07783 2.07972 2.04882 2.11220 2.12216 2.11490 2.14843 2.01986 2.10630 2.08421 2.09268 2.12348 2.03500 2.12471 2.14016 2.09079 2.05223 2.12653 2.11182 2.04483 1.94429 1.94326 1.94343 1.87978 1.87981 1.86984 2.09447 1.98386 2.20486 -0.00019 -3.14091 3.14134 -0.00032 0.00000 3.14152 -3.14121 0.00037 0.00059 -3.14101 -0.00035 3.14119 3.14123 -0.00040 0.00015 -3.14140 -3.14144 0.00019 3.14141 -1.04303 1.04252 -0.00019 2.09855 -2.09908 -3.14116 0.00039 0.00050 -3.14114 -0.00065 3.14095 3.14088 -0.00070 0.00002 -3.14153 -3.14153 0.00011 3.14118 0.00053 -0.00046 -3.14111 -3.14119 0.00036 0.00040 -3.14124 -0.00004 -0.00002 0.00002 -0.00027 0.00022 0.00005 0.00004 -0.00006 -0.00013 0.00009 -0.00006 -0.00003 -0.00012 -0.00006 -0.00003 0.00008 -0.00006 0.00001 0.00004 0.00003 0.00003 0.00003 0.00000 -0.00002 0.00000 0.00002 0.00008 -0.00002 -0.00005 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00012 0.00011 0.00000 -0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00011 -0.00001 -0.00010 0.00003 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00002 -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 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00004 0.00000 0.00000 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 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00008 -0.00007 0.00008 0.00009 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 0.00000 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 -0.00004 0.00004 -0.00033 0.00030 0.00006 0.00010 -0.00012 -0.00060 0.00022 -0.00018 -0.00010 -0.00014 -0.00001 -0.00007 0.00031 -0.00010 0.00001 0.00012 0.00011 0.00010 0.00009 0.00008 -0.00027 -0.00003 0.00031 0.00011 -0.00004 -0.00006 -0.00001 -0.00006 0.00007 0.00007 -0.00016 0.00009 -0.00005 -0.00015 0.00019 0.00023 -0.00018 -0.00004 -0.00003 -0.00002 0.00005 0.00004 0.00002 -0.00006 -0.00021 -0.00007 -0.00007 0.00015 0.00015 0.00006 0.00029 -0.00006 -0.00022 0.00175 -0.00183 0.00084 0.00042 -0.00040 -0.00082 0.00081 0.00089 0.00014 0.00022 0.00010 0.00012 -0.00001 0.00001 -0.00007 -0.00014 0.00004 -0.00003 -0.00002 -0.00001 -0.00003 -0.00013 -0.00013 -0.00014 -0.00062 -0.00070 -0.00023 -0.00031 0.00075 0.00066 0.00035 0.00027 0.00005 0.00004 0.00013 0.00011 0.00150 -0.00235 0.00143 -0.00242 -0.00020 -0.00013 -0.00012 -0.00005 -0.00016 -0.00004 0.00004 -0.00032 0.00030 0.00007 0.00011 -0.00012 -0.00060 0.00021 -0.00018 -0.00011 -0.00017 -0.00003 -0.00007 0.00028 -0.00011 0.00001 0.00012 0.00010 0.00009 0.00009 0.00007 -0.00027 -0.00003 0.00029 0.00013 -0.00005 -0.00008 -0.00001 -0.00006 0.00007 0.00007 -0.00015 0.00008 -0.00003 -0.00018 0.00021 0.00019 -0.00017 -0.00003 -0.00004 -0.00001 0.00005 0.00003 0.00003 -0.00006 -0.00021 -0.00007 -0.00007 0.00015 0.00016 0.00006 0.00030 -0.00006 -0.00024 0.00176 -0.00184 0.00084 0.00042 -0.00041 -0.00083 0.00073 0.00082 0.00022 0.00031 0.00011 0.00012 -0.00001 0.00001 -0.00007 -0.00015 0.00004 -0.00003 -0.00002 -0.00001 -0.00002 -0.00013 -0.00013 -0.00014 -0.00063 -0.00070 -0.00023 -0.00031 0.00076 0.00067 0.00036 0.00027 0.00005 0.00004 0.00013 0.00011 0.00151 -0.00236 0.00143 -0.00243 -0.00021 -0.00014 -0.00012 -0.00005 2.64419 1.87933 2.39688 2.44331 2.47890 2.57343 1.94035 1.94378 2.75966 2.67764 2.65839 2.86706 2.75049 2.73518 2.66758 2.78358 2.67386 2.06859 2.06744 2.08377 2.08985 2.08985 1.89318 2.04647 2.05577 2.18094 2.12577 2.07778 2.07964 2.04881 2.11214 2.12223 2.11496 2.14828 2.01994 2.10626 2.08403 2.09289 2.12367 2.03483 2.12468 2.14012 2.09078 2.05229 2.12656 2.11185 2.04478 1.94408 1.94319 1.94336 1.87993 1.87996 1.86991 2.09477 1.98379 2.20462 0.00157 3.14044 -3.14100 0.00010 -0.00041 3.14070 -3.14048 0.00119 0.00081 -3.14071 -0.00025 3.14132 3.14123 -0.00039 0.00007 -3.14155 -3.14140 0.00016 3.14139 -1.04305 1.04249 -0.00032 2.09842 -2.09922 3.14140 -0.00031 0.00026 -3.14145 0.00011 -3.14156 3.14124 -0.00043 0.00007 -3.14149 -3.14140 0.00022 -3.14050 -0.00183 0.00097 3.13964 -3.14139 0.00023 0.00028 -3.14129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000052 0.004390 0.000967 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.761048e-07 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 1 1 2 3 4 5 5 5 6 7 7 7 8 8 9 9 10 11 12 13 13 13 14 22 14 6 6 8 20 21 10 11 12 13 9 10 11 14 12 15 16 17 18 19 1.3993 0.9945 1.2684 1.2931 1.3116 1.3618 1.0267 1.0287 1.4607 1.4168 1.4069 1.5172 1.4556 1.4474 1.4117 1.4729 1.415 1.0946 1.094 1.1026 1.1059 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 14 8 8 20 3 3 4 11 11 12 5 5 9 8 8 11 6 6 8 7 7 9 7 7 10 7 7 7 17 17 18 1 1 2 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 22 20 21 21 4 10 10 12 13 13 9 10 10 11 14 14 8 12 12 9 15 15 10 16 16 17 18 19 18 19 19 2 9 9 108.4671 117.2694 117.7888 124.9419 121.7901 119.0507 119.1591 117.3889 121.0201 121.591 121.1747 123.096 115.7293 120.6819 119.4162 119.9019 121.6664 116.5968 121.7368 122.622 119.7937 117.5843 121.8412 120.9985 117.1603 111.3996 111.3405 111.3502 107.7034 107.7049 107.1341 120.0042 113.6666 126.3291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 22 22 20 20 21 21 3 3 4 4 12 12 13 13 11 11 13 13 11 11 11 12 12 12 5 5 10 10 5 5 9 9 8 8 14 14 8 8 11 11 6 6 8 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 14 14 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 2 9 9 10 9 10 8 12 8 12 9 15 9 15 10 16 10 16 17 18 19 17 18 19 11 14 11 14 6 12 6 12 7 15 7 15 1 2 1 2 7 16 7 -0.0109 180.0393 -180.0146 -0.0185 -0.0001 179.9961 -179.9782 0.0214 0.0337 -179.9668 -0.0202 179.9772 179.9795 -0.0231 0.0085 -179.9892 -179.9912 0.0111 179.9895 -59.7614 59.732 -0.0108 120.2383 -120.2683 180.0249 0.0222 0.0285 -179.9743 -0.037 -180.0365 179.9594 -0.0402 0.001 -179.9964 -179.9962 0.0063 -180.0236 0.0303 -0.0264 180.0276 -179.9769 0.0208 0.0227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.0965999999999 AuxInfo=1/0/N:13,11,12,7,9,10,8,14,5,6,1,2,3,4/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:22OO1O1O1NNC3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s3s4;;s5;s8;s6s8;s7s9;s7s10;s7;s1s2s9;s11;s12;s13;s13;s13;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.231751 0.000000 7.111311 6.558672 0.000000 6.499266 5.318115 2.156577 0.000000 4.232555 2.723280 4.159333 2.614122 0.000000 6.172104 5.412937 1.220281 1.231298 2.943341 0.000000 4.086712 4.856609 4.069586 4.748077 4.224997 3.739188 0.000000 3.702596 2.963880 3.617724 2.816858 1.359401 2.534169 2.865665 0.000000 2.361699 2.421691 4.755052 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20 H 1S 2S 21 H 1S 2S 22 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 1.13228 0.85947 0.94691 0.88273 0.98845 1.20828 1.27384 0.21242 0.42486 0.51865 1.13242 0.85927 0.96582 0.85087 1.29787 1.08043 1.04157 0.44849 0.20643 0.38585 1.13258 0.85895 0.98034 0.90734 1.07160 1.22272 1.06117 0.25735 0.33830 0.35860 1.13255 0.85900 0.97358 0.91533 1.37525 0.91703 1.07274 0.44698 0.16309 0.38408 1.15906 0.83128 0.82019 0.77062 1.04970 0.96195 1.14045 0.26043 0.16684 0.49803 1.15947 0.83055 0.89800 0.55924 1.01917 0.97619 0.99534 0.15102 0.07894 0.29576 1.17431 0.81402 0.75417 0.34682 0.91742 0.91625 0.78560 -0.36466 -0.14405 0.21865 1.17439 0.81386 0.76616 0.36528 0.93983 0.86139 0.76776 -0.02228 -0.00469 0.16627 1.17419 0.81395 0.74626 0.42138 0.87530 0.92672 0.86191 -0.09413 -0.11965 0.26050 1.17422 0.81397 0.75576 0.33776 0.80246 0.91656 0.90365 -0.09368 -0.08856 0.24485 1.17439 0.81385 0.75434 0.61806 0.96404 0.92989 0.71678 0.14272 0.15180 0.20357 1.17438 0.81392 0.75508 0.59634 0.96891 0.91758 0.73144 0.21464 0.23308 0.21169 1.17415 0.81431 0.72332 0.72873 0.94425 0.87725 0.93198 0.26068 0.14183 0.22424 1.17452 0.81383 0.80473 0.18256 0.88454 0.85685 0.74981 0.11413 0.11078 0.16401 0.50830 0.20450 0.50481 0.20514 0.51263 0.25398 0.51011 0.25461 0.51011 0.25462 0.47219 0.16066 0.47419 0.15449 0.46649 0.14249 -4.1649 -2.2467 0.0271 4.7323 -87.3149 -74.5985 -80.9889 -2.1555 0.0925 -0.0997 -6.3475 6.3689 -0.0215 -2.1555 0.0925 -0.0997 -120.3963 -3.4652 4.2244 7.5066 -14.5993 1.3402 3.0818 5.7681 1.7426 -0.1451 -1967.0335 -1324.6285 -84.7690 -62.0181 -0.7131 15.1257 11.7264 -5.0546 13.9034 -649.5204 -353.7330 -255.5405 6.0869 -2.0882 5.0185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.0965999999999 AuxInfo=1/0/N:13,11,12,7,9,10,8,14,5,6,1,2,3,4/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:22OO1O1O1NNC3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s3s4;;s5;s8;s6s8;s7s9;s7s10;s7;s1s2s9;s11;s12;s13;s13;s13;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311256 0.000000 7.231077 6.624093 0.000000 6.585481 5.305515 2.275852 0.000000 4.276241 2.684554 4.249796 2.632799 0.000000 6.220820 5.398807 1.293115 1.311618 2.959578 0.000000 4.153552 4.920643 4.131463 4.851753 4.280503 3.762825 0.000000 3.749651 2.949454 3.700577 2.860897 1.361767 2.539357 2.918797 0.000000 2.404591 2.447742 4.832124 4.307839 2.454641 3.824359 2.481267 1.455583 0.000000 4.860357 4.386256 2.374877 2.391824 2.470214 1.460666 2.466157 1.447413 2.458243 0.000000 2.738916 3.689947 4.974751 5.079844 3.736258 4.263908 1.416834 2.491689 1.411662 2.805703 0.000000 5.007111 5.166514 2.725429 3.644437 3.756538 2.446727 1.406854 2.500381 2.825685 1.415003 2.412589 0.000000 5.055127 6.240376 5.063584 6.189832 5.797668 4.995806 1.517240 4.436006 3.867340 3.861874 2.554420 2.552963 0.000000 1.399327 1.268353 6.176992 5.283425 2.886302 5.064129 3.816790 2.528626 1.472857 3.817464 2.497020 4.298211 5.048405 0.000000 2.317483 3.938790 6.044143 6.153012 4.601538 5.358548 2.178740 3.466968 2.149910 3.900155 1.094643 3.411358 2.764913 2.670440 0.000000 6.077798 6.236833 2.311180 3.898342 4.615301 2.589804 2.182046 3.466806 3.918981 2.147623 3.420015 1.093981 2.787733 5.391725 4.339565 0.000000 6.089475 7.090463 4.732083 6.226152 6.292464 4.948441 2.176838 4.950825 4.657242 4.075415 3.470188 2.662086 1.102627 5.953526 3.833349 2.437478 0.000000 5.079502 6.469329 5.784550 6.836656 6.280727 5.680157 2.178554 4.944277 4.221663 4.509935 2.880475 3.286047 1.105853 5.250623 2.827792 3.557308 1.783333 0.000000 5.079142 6.469399 5.784496 6.837078 6.281391 5.680367 2.178675 4.944744 4.221868 4.510265 2.880432 3.286325 1.105853 5.250726 2.827331 3.557566 1.783350 1.779433 0.000000 5.300743 3.644175 3.837013 1.845251 1.026731 2.574353 4.844069 2.046899 3.367892 2.639637 4.536849 4.045923 6.343191 3.912751 5.481342 4.721849 6.690000 6.884744 6.885547 0.000000 3.853296 1.874135 5.275652 3.602298 1.028668 3.986961 4.840003 2.053951 2.616408 3.381023 4.019453 4.553754 6.333833 2.474291 4.701791 5.493323 6.954023 6.735691 6.736362 1.822680 0.000000 0.994516 2.353722 8.072991 7.235349 4.766931 7.000839 5.144927 4.476122 3.251195 5.698842 3.728866 5.955504 6.036408 1.956737 3.282441 7.035637 7.078845 6.022260 6.021756 5.787734 4.153759 0.000000 0.9308922 0.5519161 0.3472472 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4654 LenP2D= 16174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.51D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -718.732345306433 -718.858193621902 -0.125848315469 -719.018258519830 -0.160064897928 -715.988346421204 3.029912098626 -718.756679619465 -2.768333198261 -719.096023546247 -0.339343926782 -719.117000493121 -0.020976946874 -719.123223742476 -0.006223249355 -719.127072692245 -0.003848949769 -719.127365067321 -0.000292375076 -719.127379295578 -0.000014228257 -719.127381392707 -0.000002097129 -719.127410224415 -0.000028831708 -719.127409954604 0.000000269811 -719.127410259273 -0.000000304669 -719.127410460563 -0.000000201291 -719.127410555871 -0.000000095307 -719.127410558383 -0.000000002512 -719.127410558482 -0.000000000099 -719.127410558526 -0.000000000044 -719.127410558517 0.000000000008 -719.127410559 21 7.168710379003e+02 -3.449262582595e+03 1.130392988968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.63861223e+00 -8.83913433e-01 1.06670451e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.020604019 -0.022273058 0.000368350 -0.001763406 0.071780373 -0.001500077 0.079523663 -0.057873339 0.001583088 0.003864158 0.097222520 -0.002015372 -0.001360543 0.022422620 -0.000478087 -0.064680929 -0.030463526 0.000330103 -0.003735540 -0.004628045 0.000076352 0.003558592 0.009010571 -0.000149760 0.003383358 0.003874174 -0.000071561 -0.013797062 -0.012414186 0.000178103 -0.004249775 -0.007798722 0.000146553 0.013454548 0.003492463 -0.000009176 0.001608662 -0.012623172 0.000261393 0.002922822 -0.044943603 0.000950865 0.002592823 0.002872359 -0.000056094 -0.003256774 0.003109808 -0.000069138 0.003409824 0.000398961 0.000016840 -0.002897301 -0.001744188 0.002618906 -0.002877532 -0.001861564 -0.002567045 0.002654257 -0.009880952 0.000222717 -0.005272432 -0.008389913 0.000145979 0.007522604 0.000710419 0.000017061 0.097222520 0.022746836 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -719.147691355051 -719.147761645229 -0.000070290177 -719.147735311656 0.000026333573 -719.147763038174 -0.000027726518 -719.147765835685 -0.000002797511 -719.147765929974 -0.000000094288 -719.147766002472 -0.000000072498 -719.147766004186 -0.000000001714 -719.147766004313 -0.000000000128 -719.147766004365 -0.000000000052 -719.147766004364 0.000000000001 -719.147766004 11 7.159805543327e+02 -3.424410210120e+03 1.118531493044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 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 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 -18.828553 -18.797118 -18.794929 -18.786790 -14.208810 -14.030599 -10.059647 -10.003805 -9.979708 -9.953818 -9.942623 -9.941636 -9.941312 -9.910300 -1.102592 -1.036105 -0.953968 -0.946569 -0.879966 -0.809824 -0.760172 -0.729669 -0.658652 -0.638981 -0.629044 -0.571918 -0.546532 -0.505174 -0.494645 -0.483576 -0.466172 -0.461195 -0.457429 -0.435475 -0.422008 -0.418411 -0.408787 -0.392248 -0.371443 -0.362838 -0.359729 -0.346246 -0.345919 -0.302479 -0.292778 -0.268143 -0.262794 -0.262780 -0.252993 -0.237012 -0.212025 -0.137621 -0.101675 -0.045957 -0.013215 0.023134 0.054686 0.078241 0.086600 0.093344 0.102060 0.111176 0.135825 0.139716 0.149543 0.156594 0.162769 0.164529 0.183209 0.190657 0.209099 0.220880 0.223001 0.227658 0.243727 0.248750 0.256878 0.278131 0.279238 0.298551 0.317590 0.327209 0.331118 0.338107 0.349375 0.364083 0.369222 0.380262 0.390702 0.395093 0.407761 0.416837 0.427702 0.441283 0.446541 0.477828 0.484324 0.520174 0.522194 0.525805 0.554758 0.584053 0.584878 0.600685 0.611788 0.624997 0.637492 0.673974 0.678897 0.684701 0.709492 0.724789 0.729458 0.766675 0.784838 0.808565 0.834393 0.842457 0.882621 0.909372 0.934622 0.942822 0.964588 0.986712 1.015487 1.044825 1.052816 1.085310 1.098995 1.114051 1.125381 1.159402 1.199522 1.260256 1.298535 1.391389 1.400747 1.441444 1.571379 1.583661 1.705669 1.747352 22.228822 22.474490 22.546307 22.590083 22.614798 22.656695 22.670991 22.757073 31.349362 31.483876 41.443817 41.456581 41.525538 41.557580 29.116152 29.117034 29.116879 29.117211 22.047195 22.044540 15.956878 15.955998 15.953948 15.953313 15.953378 15.954055 15.954624 15.955934 2.472280 2.493318 2.809718 2.786125 1.907745 1.663369 1.845037 1.661222 1.808995 1.645583 1.731725 1.773818 1.862395 1.685510 1.558039 1.889505 1.651513 1.999655 1.850901 2.411769 1.440138 1.408598 1.994307 1.014106 1.837970 1.331384 1.464249 1.343313 1.866248 1.404902 2.262057 1.669831 2.195965 2.386805 2.450085 2.603362 1.611598 2.288123 2.118885 1.721682 2.037624 1.664251 2.697455 1.626895 2.002275 1.584534 1.562047 2.226430 1.374630 1.431156 2.118827 2.518872 1.703490 0.893580 1.924038 1.859128 1.849504 1.607352 1.390790 1.247877 1.562658 1.334633 1.895395 1.302676 1.990406 1.613476 2.120628 1.900208 1.479214 2.540665 2.258669 1.500392 1.894758 1.851905 1.593929 2.179450 2.690603 2.370541 2.313192 1.553449 2.769054 1.931285 1.766259 1.926337 2.436212 2.426743 2.665272 1.876793 2.576493 3.158018 2.651713 2.403932 2.671756 2.511532 2.657958 2.551724 2.449941 2.344431 2.326106 2.600805 2.759216 2.490372 2.597548 2.618301 3.092040 2.496675 3.048417 2.917314 2.798900 2.854094 2.921807 2.894985 2.529843 2.822029 3.020884 2.892663 3.002463 3.105075 2.716915 2.594136 2.761125 3.514342 3.403294 3.526242 4.839071 4.864932 5.216981 5.349541 57.414456 57.404466 57.415193 57.408870 57.394013 57.390128 57.395210 57.383618 80.066055 80.071779 105.853106 105.851451 105.841162 105.838503 7.159805543327D+02 PT1143.500S 2017-12-20T19:34:24.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N N C C C C C C C C H H H H H H H H -0.447908 -0.269035 -0.188961 -0.239638 -0.658554 0.036322 0.581476 0.172022 0.133569 0.233004 -0.469432 -0.617049 -0.820732 0.144233 0.287198 0.290050 0.233392 0.235276 0.235271 0.367157 0.371315 0.391022 0.00000 -14.03060 -10.05965 -10.00380 -9.97971 -9.95382 -9.94262 -9.94164 -9.94131 -9.91030 -1.10259 -1.03611 -0.95397 -0.94657 -0.87997 -0.80982 -0.76017 -0.72967 -0.65865 -0.63898 -0.62904 -0.57192 -0.54653 -0.50517 -0.49465 -0.48358 -0.46617 -0.46120 -0.45743 -0.43547 -0.42201 -0.41841 -0.40879 -0.39225 -0.37144 -0.36284 -0.35973 -0.34625 -0.34592 -0.30248 -0.29278 -0.26814 -0.26279 -0.26278 -0.25299 -0.23701 -0.21203 -0.13762 -0.10167 -0.04596 -0.01321 0.02313 0.05469 0.07824 0.08660 0.09334 0.10206 0.11118 0.13582 0.13972 0.14954 0.15659 0.16277 0.16453 0.18321 0.19066 0.20910 0.22088 0.22300 0.22766 0.24373 0.24875 0.25688 0.27813 0.27924 0.29855 0.31759 0.32721 0.33112 0.33811 0.34938 0.36408 0.36922 0.38026 0.39070 0.39509 0.40776 0.41684 0.42770 0.44128 0.44654 0.47783 0.48432 0.52017 0.52219 0.52580 0.55476 0.58405 0.58488 0.60069 0.61179 0.62500 0.63749 0.67397 0.67890 0.68470 0.70949 0.72479 0.72946 0.76667 0.78484 0.80857 0.83439 0.84246 0.88262 0.90937 0.93462 0.94282 0.96459 0.98671 1.01549 1.04482 1.05282 1.08531 1.09900 1.11405 1.12538 1.15940 1.19952 1.26026 1.29853 1.39139 1.40075 1.44144 1.57138 1.58366 1.70567 1.74735 22.22882 22.47449 22.54631 22.59008 22.61480 22.65669 22.67099 22.75707 31.34936 31.48388 41.44382 41.45658 41.52554 41.55758 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 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 -18.82855 -18.79712 -18.79493 -18.78679 -14.20881 -14.03060 -10.05965 -10.00380 -9.97971 -9.95382 -9.94262 -9.94164 -9.94131 -9.91030 -1.10259 -1.03611 -0.95397 -0.94657 -0.87997 -0.80982 -0.76017 -0.72967 -0.65865 -0.63898 -0.62904 -0.57192 -0.54653 -0.50517 -0.49465 -0.48358 -0.46617 -0.46120 -0.45743 -0.43547 -0.42201 -0.41841 -0.40879 -0.39225 -0.37144 -0.36284 -0.35973 -0.34625 -0.34592 -0.30248 -0.29278 -0.26814 -0.26279 -0.26278 -0.25299 -0.23701 -0.21203 -0.13762 -0.10167 -0.04596 -0.01321 0.02313 0.05469 0.07824 0.08660 0.09334 0.10206 0.11118 0.13582 0.13972 0.14954 0.15659 0.16277 0.16453 0.18321 0.19066 0.20910 0.22088 0.22300 0.22766 0.24373 0.24875 0.25688 0.27813 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 1.13234 0.85940 0.95174 0.89276 0.98796 1.18758 1.27463 0.21724 0.41783 0.51695 1.13251 0.85920 0.96844 0.87432 1.29596 1.04137 1.04470 0.46694 0.21625 0.40346 1.13275 0.85884 0.98991 0.93209 1.02807 1.20282 1.05846 0.27326 0.35975 0.37764 1.13272 0.85890 0.98276 0.94027 1.36146 0.86051 1.07581 0.46400 0.18085 0.40682 1.15911 0.83121 0.82465 0.77832 1.05858 0.96051 1.12083 0.26144 0.16496 0.48380 1.15965 0.83049 0.89047 0.65333 0.98884 0.94670 0.97497 0.13972 0.08218 0.31557 1.17436 0.81405 0.75304 0.37937 0.90830 0.90754 0.77806 -0.33093 -0.13886 0.22029 1.17442 0.81387 0.76566 0.38163 0.93104 0.86432 0.76191 -0.01704 -0.01175 0.17055 1.17423 0.81398 0.74537 0.43728 0.86850 0.91845 0.85773 -0.11308 -0.11657 0.26425 1.17427 0.81399 0.75691 0.34325 0.79313 0.91376 0.89665 -0.11880 -0.10008 0.24180 1.17441 0.81387 0.75504 0.62452 0.96347 0.92326 0.71244 0.14653 0.14471 0.20698 1.17440 0.81393 0.75665 0.59779 0.97058 0.91184 0.72707 0.20827 0.21258 0.21239 1.17418 0.81433 0.72253 0.73621 0.94250 0.86382 0.92978 0.25705 0.14133 0.22343 1.17462 0.81386 0.80248 0.23657 0.86786 0.84182 0.73549 0.10838 0.09943 0.17460 0.51043 0.20497 0.50630 0.19951 0.51062 0.25561 0.50737 0.25685 0.50737 0.25686 0.46780 0.16738 0.46772 0.15310 0.46998 0.13772 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 O O O O N N C C C C C C C C H H H H H H H H -0.438430 -0.303154 -0.213585 -0.264104 -0.643408 0.018081 0.534780 0.165398 0.149862 0.285130 -0.465231 -0.585500 -0.805147 0.144900 0.284599 0.294196 0.233764 0.235777 0.235773 0.364826 0.379176 0.392298 0.00000 -1.79961245e+00 -1.08840496e+00 1.54498017e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5742 -2.7664 0.0393 5.3458 -88.8882 -75.2406 -81.5376 -3.0450 0.1276 -0.0874 -6.9994 6.6482 0.3512 -3.0450 0.1276 -0.0874 -125.2298 -13.2167 4.3402 6.5275 -16.0733 1.3991 2.6805 4.7782 1.9463 -0.1187 -2027.6208 -1374.8015 -85.7394 -78.5095 -0.0284 18.5210 12.5398 -5.1123 14.4437 -666.1860 -363.0251 -263.6110 6.1742 -2.1247 5.6092 0 -719.147766 7.696E-9 8.943E-5 -5.2039017,4.9427827,0.261119,-2.2638535,0.0948928,-0.065003 C01 [X(C8H8N2O4)] -1.7996124 -1.088405 0.0154498 @ 0.000042457 -0.000004784 0.000028202 0.000082988 0.000036031 0.000048015 -0.000244377 0.000119145 -0.000019442 -0.000041277 0.000217156 -0.000011743 -0.000113658 0.000088029 0.000016039 0.000176543 -0.000418841 0.000054142 0.000162062 -0.000045037 0.000000120 -0.000063473 -0.000121985 0.000011701 0.000147925 -0.000074704 0.000031491 0.000040712 0.000049210 -0.000016776 -0.000062045 0.000077754 0.000000281 -0.000073819 0.000048707 -0.000003850 -0.000019206 0.000011649 0.000000316 -0.000183349 0.000058166 -0.000110689 -0.000002945 -0.000006261 -0.000000351 0.000038486 -0.000016093 0.000001902 0.000041687 0.000015634 0.000000859 -0.000022321 0.000004321 0.000026250 -0.000022699 0.000003162 -0.000023428 0.000050772 0.000001109 -0.000016354 0.000051909 -0.000035707 -0.000016433 0.000013627 -0.000006664 -0.000000251 188.0965999999999 AuxInfo=1/0/N:13,11,12,7,9,10,8,14,5,6,1,2,3,4/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:22OO1O1O1NNC3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s3s4;;s5;s8;s6s8;s7s9;s7s10;s7;s1s2s9;s11;s12;s13;s13;s13;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000231984 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H8N2O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.0965999999999 0 1 AuxInfo=1/0/N:13,11,12,7,9,10,8,14,5,6,1,2,3,4/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:22OO1O1O1NNC3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s3s4;;s5;s8;s6s8;s7s9;s7s10;s7;s1s2s9;s11;s12;s13;s13;s13;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25424.inp" -scrdir="/scratch/" chk=000231984-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231984 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000410 0.000089 0.003219 0.000918 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.733663e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 870.7503864882 156 368 156 51 51 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 22 22 22 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 0 188.0965999999999 AuxInfo=1/0/N:13,11,12,7,9,10,8,14,5,6,1,2,3,4/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:22OO1O1O1NNC3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s3s4;;s5;s8;s6s8;s7s9;s7s10;s7;s1s2s9;s11;s12;s13;s13;s13;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311256 0.000000 7.231077 6.624093 0.000000 6.585481 5.305515 2.275853 0.000000 4.276241 2.684555 4.249796 2.632799 0.000000 6.220820 5.398807 1.293115 1.311618 2.959578 0.000000 4.153552 4.920642 4.131463 4.851753 4.280502 3.762825 0.000000 3.749651 2.949454 3.700577 2.860897 1.361766 2.539357 2.918797 0.000000 2.404592 2.447742 4.832124 4.307840 2.454641 3.824359 2.481267 1.455583 0.000000 4.860357 4.386256 2.374877 2.391823 2.470214 1.460666 2.466157 1.447413 2.458243 0.000000 2.738915 3.689946 4.974751 5.079844 3.736257 4.263909 1.416835 2.491689 1.411662 2.805704 0.000000 5.007111 5.166514 2.725429 3.644437 3.756538 2.446727 1.406854 2.500381 2.825685 1.415003 2.412590 0.000000 5.055127 6.240376 5.063584 6.189832 5.797668 4.995807 1.517241 4.436006 3.867340 3.861874 2.554421 2.552964 0.000000 1.399328 1.268353 6.176992 5.283425 2.886302 5.064129 3.816790 2.528626 1.472857 3.817463 2.497019 4.298211 5.048405 0.000000 2.317483 3.938790 6.044143 6.153012 4.601538 5.358549 2.178740 3.466969 2.149911 3.900156 1.094643 3.411359 2.764912 2.670441 0.000000 6.077798 6.236832 2.311179 3.898342 4.615300 2.589804 2.182046 3.466805 3.918981 2.147622 3.420015 1.093981 2.787734 5.391724 4.339564 0.000000 6.089475 7.090464 4.732083 6.226152 6.292464 4.948442 2.176838 4.950825 4.657242 4.075416 3.470189 2.662087 1.102627 5.953526 3.833349 2.437478 0.000000 5.079501 6.469329 5.784550 6.836656 6.280726 5.680158 2.178555 4.944277 4.221663 4.509935 2.880475 3.286048 1.105853 5.250622 2.827791 3.557308 1.783334 0.000000 5.079143 6.469400 5.784495 6.837078 6.281391 5.680367 2.178676 4.944744 4.221868 4.510265 2.880433 3.286325 1.105852 5.250726 2.827331 3.557566 1.783350 1.779433 0.000000 5.300743 3.644174 3.837014 1.845252 1.026731 2.574354 4.844068 2.046899 3.367892 2.639637 4.536849 4.045923 6.343191 3.912750 5.481342 4.721850 6.690001 6.884744 6.885548 0.000000 3.853296 1.874135 5.275652 3.602298 1.028668 3.986961 4.840003 2.053951 2.616407 3.381022 4.019452 4.553753 6.333832 2.474290 4.701791 5.493323 6.954022 6.735690 6.736362 1.822680 0.000000 0.994515 2.353722 8.072990 7.235349 4.766931 7.000838 5.144926 4.476122 3.251194 5.698842 3.728865 5.955504 6.036408 1.956737 3.282441 7.035636 7.078845 6.022259 6.021756 5.787734 4.153758 0.000000 C8H8N2O4 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 0 188.0965999999999 AuxInfo=1/0/N:13,11,12,7,9,10,8,14,5,6,1,2,3,4/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:22OO1O1O1NNC3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s3s4;;s5;s8;s6s8;s7s9;s7s10;s7;s1s2s9;s11;s12;s13;s13;s13;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9308922 0.5519161 0.3472472 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= 5050 NPrTT= 26424 LenC2= 4654 LenP2D= 16174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.51D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -718.734573632886 -718.743552731391 -0.008979098505 -716.459243225025 2.284309506365 -718.722991240215 -2.263748015189 -718.630004079712 0.092987160502 -719.081551689837 -0.451547610125 -719.034351073552 0.047200616286 -719.067240664425 -0.032889590873 -719.144744994650 -0.077504330225 -719.147595001469 -0.002850006819 -719.147675716196 -0.000080714727 -719.147686126280 -0.000010410083 -719.147688249882 -0.000002123602 -719.147764414816 -0.000076164934 -719.147763668444 0.000000746372 -719.147764672500 -0.000001004056 -719.147764655966 0.000000016535 -719.147764803083 -0.000000147117 -719.147764824410 -0.000000021327 -719.147764825341 -0.000000000931 -719.147764825402 -0.000000000061 -719.147764825441 -0.000000000040 -719.147764825417 0.000000000024 -719.147764825 23 7.159805616578e+02 -3.424410195589e+03 1.118531482618e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 402653184 MDV= 327571074 LenX= 327571074 LenY= 327546297 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929944. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.76D-15 1.45D-09 XBig12= 9.14D+02 2.62D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.76D-15 1.45D-09 XBig12= 3.21D+02 3.41D+00. 66 vectors produced by pass 2 Test12= 7.76D-15 1.45D-09 XBig12= 1.43D+00 1.40D-01. 66 vectors produced by pass 3 Test12= 7.76D-15 1.45D-09 XBig12= 1.69D-03 4.84D-03. 54 vectors produced by pass 4 Test12= 7.76D-15 1.45D-09 XBig12= 3.31D-07 5.49D-05. 15 vectors produced by pass 5 Test12= 7.76D-15 1.45D-09 XBig12= 3.80D-11 1.39D-06. 2 vectors produced by pass 6 Test12= 7.76D-15 1.45D-09 XBig12= 1.00D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 335 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.842 -1.002 155.401 0.005 -0.010 50.406 433.968 -23.655 385.368 0.050 -0.063 75.110 (Enter /mnt/data/applications/G09/g09/l716.exe) PT851.200S 2017-12-20T19:38:11.000+01:00 -18.82855 -18.79712 -18.79493 -18.78679 -14.20881 -14.03060 -10.05965 -10.00380 -9.97971 -9.95382 -9.94262 -9.94164 -9.94131 -9.91030 -1.10259 -1.03611 -0.95397 -0.94657 -0.87997 -0.80982 -0.76017 -0.72967 -0.65865 -0.63898 -0.62904 -0.57192 -0.54653 -0.50517 -0.49465 -0.48358 -0.46617 -0.46120 -0.45743 -0.43547 -0.42201 -0.41841 -0.40879 -0.39225 -0.37144 -0.36284 -0.35973 -0.34625 -0.34592 -0.30248 -0.29278 -0.26814 -0.26279 -0.26278 -0.25299 -0.23701 -0.21203 -0.13762 -0.10168 -0.04596 -0.01321 0.02313 0.05469 0.07824 0.08660 0.09334 0.10206 0.11118 0.13582 0.13972 0.14954 0.15659 0.16277 0.16453 0.18321 0.19066 0.20910 0.22088 0.22300 0.22766 0.24373 0.24875 0.25688 0.27813 0.27924 0.29855 0.31759 0.32721 0.33112 0.33811 0.34938 0.36409 0.36922 0.38026 0.39070 0.39509 0.40776 0.41684 0.42770 0.44128 0.44654 0.47783 0.48432 0.52017 0.52219 0.52581 0.55476 0.58405 0.58488 0.60069 0.61179 0.62500 0.63749 0.67397 0.67890 0.68470 0.70949 0.72479 0.72946 0.76667 0.78484 0.80856 0.83439 0.84246 0.88262 0.90937 0.93462 0.94282 0.96459 0.98671 1.01549 1.04483 1.05282 1.08531 1.09899 1.11405 1.12538 1.15940 1.19952 1.26026 1.29853 1.39139 1.40075 1.44145 1.57138 1.58366 1.70567 1.74735 22.22882 22.47449 22.54631 22.59008 22.61480 22.65669 22.67099 22.75707 31.34936 31.48388 41.44382 41.45658 41.52554 41.55758 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 O O O O N N C C C C C C C C H H H H H H H H -0.438428 -0.303153 -0.213588 -0.264107 -0.643404 0.018087 0.534747 0.165379 0.149896 0.285133 -0.465229 -0.585491 -0.805137 0.144893 0.284601 0.294191 0.233764 0.235777 0.235774 0.364824 0.379175 0.392297 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 O O N N C C C C C C C C -0.046131 -0.303153 -0.213588 -0.264107 0.100595 0.018087 0.534747 0.165379 0.149896 0.285133 -0.180628 -0.291300 -0.099823 0.144893 0.00000 1.79228339e+00 1.10052993e+00 1.13541886e-03 1.79842457e+02 -1.00245129e+00 1.55401300e+02 4.64021798e-03 -1.00966499e-02 5.04061269e+01 -6.7144 -4.7020 -0.0003 0.0007 0.0009 5.9977 26.4421 59.8906 77.2586 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 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 26.2913 59.8850 77.2487 116.2805 158.6249 189.2577 195.9215 222.4565 325.7067 342.5860 356.0776 399.6009 419.5548 440.0061 452.9412 468.5985 549.3096 576.1878 586.4652 643.9563 663.8327 707.0463 708.2943 757.1494 774.4548 797.6450 801.0212 848.1246 914.0513 945.6358 970.3422 1007.8812 1026.2780 1055.3164 1090.8118 1135.1540 1179.0347 1242.0712 1271.4870 1326.8003 1339.1861 1351.8975 1396.9227 1404.6150 1417.0527 1470.9470 1475.4249 1494.3628 1554.7526 1566.8043 1606.8636 1649.0258 2981.8551 3059.8915 3092.9102 3161.2014 3167.0389 3347.8127 3502.2932 3535.5429 1.0528 6.8333 12.1858 8.8726 3.9959 4.5561 6.9139 3.9843 9.9689 4.5098 6.5567 3.7371 6.2991 4.1639 10.1817 5.4261 2.9933 1.2382 4.3441 4.3976 5.9952 5.9681 10.5779 3.5638 1.1461 1.3115 5.1825 5.8790 1.3954 6.8439 1.3720 1.4976 2.8619 1.5417 1.9346 1.7035 5.3071 2.2823 1.6385 4.3177 3.3257 4.1902 2.4242 1.5201 6.0461 1.0447 1.1589 2.3341 2.5939 5.0925 2.8255 7.8334 1.0377 1.0980 1.0987 1.0918 1.0921 1.0455 1.1081 1.0644 0.0004 0.0144 0.0428 0.0707 0.0592 0.0961 0.1564 0.1162 0.6231 0.3118 0.4898 0.3516 0.6533 0.4750 1.2307 0.7020 0.5321 0.2422 0.8803 1.0744 1.5566 1.7579 3.1266 1.2037 0.4050 0.4916 1.9592 2.4916 0.6869 3.6058 0.7611 0.8963 1.7759 1.0116 1.3562 1.2933 4.3467 2.0745 1.5607 4.4784 3.5141 4.5120 2.7872 1.7670 7.1532 1.3318 1.4863 3.0710 3.6942 7.3656 4.2984 12.5503 5.4361 6.0569 6.1924 6.4281 6.4537 6.9037 8.0081 7.8388 0.3629 0.8049 0.0876 0.2212 2.1991 0.8783 1.3322 4.1489 1.7150 1.0965 3.3056 5.3756 0.8068 9.5595 8.3727 5.6086 11.0734 138.9669 29.8171 43.1171 19.6833 0.4648 6.6524 1.3108 161.5996 125.0451 3.5928 0.2927 18.4045 17.6300 0.0259 89.4468 287.1749 14.0302 19.5620 307.2422 249.6760 8.5381 134.3065 77.2533 8.4242 121.9399 34.6779 1.2228 18.0354 15.0397 11.5592 22.8374 361.7333 216.4977 37.4755 202.6597 31.0148 17.2947 10.9374 0.9771 3.9689 99.2270 196.1218 59.2404 8 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