Gaussian 09 GINC-KIMIK2022 CBGUSER 000255020 EM64L-G09RevD.01 13-Feb-2018 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 232.15399999999988 0 1 AuxInfo=1/0/N:18,16,17,14,15,12,11,10,13,9,8,7,5,6,4,3,1,2/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:28O1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;;;s4;s3;s5s7;s4;s7s9;s8;s9s11;s6;s13;s13;s14;s15;s16s17;s10;s11;s12;s14;s15;s5;s5;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7636.inp" -scrdir="/scratch/" chk=000255020.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 000255020 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 5 5 5 6 7 7 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 3 3 7 6 9 8 24 25 13 8 10 11 10 12 19 12 20 21 14 15 16 22 17 23 18 26 18 27 28 1.2187 1.2335 1.4517 1.2562 1.4354 1.368 1.0248 1.0057 1.4431 1.429 1.4154 1.4357 1.3897 1.4295 1.1023 1.3725 1.0888 1.0954 1.4072 1.409 1.3957 1.0909 1.3957 1.0914 1.3993 1.0893 1.3994 1.0895 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 6 8 8 24 4 3 3 8 5 5 7 4 4 10 7 7 9 8 8 12 9 9 11 6 6 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 3 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 7 7 9 24 25 25 13 8 10 10 7 11 11 10 12 12 9 19 19 12 20 20 11 21 21 14 15 15 16 22 22 17 23 23 18 26 26 18 27 27 17 28 28 123.1755 118.7006 118.124 117.49 121.2378 121.4192 117.3431 118.0287 122.7534 117.5099 119.7368 122.515 119.0378 118.4473 126.244 113.9517 119.8043 120.6849 118.6904 120.6247 120.9125 118.9608 120.1267 120.4142 118.6886 120.8972 125.4357 114.1839 120.3804 119.4819 120.0265 120.4915 119.4038 119.8755 120.7207 120.2673 119.7845 119.9482 120.304 119.7433 119.9527 120.1626 119.9353 119.9022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 9 6 6 24 24 25 25 4 4 3 3 10 10 3 3 8 8 5 5 7 7 4 4 12 12 4 4 10 10 8 8 20 20 6 6 15 15 6 6 14 14 13 13 22 22 13 13 23 23 14 14 26 26 15 15 27 27 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 7 6 9 9 8 8 8 8 13 13 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 10 8 10 13 10 12 7 11 7 11 14 15 5 11 5 11 9 19 9 19 12 20 12 20 7 19 7 19 11 21 11 21 9 21 9 21 16 22 16 22 17 23 17 23 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16 28 -179.989 0.0108 0.0113 -179.9889 179.9999 0.0015 -179.9991 -0.0047 179.9962 -179.9994 0.0015 -0.0279 179.9751 -0.002 179.9971 179.9982 -0.0027 -179.9987 0.0008 0.0012 -179.9994 -179.9988 0.0011 0.0021 -179.9979 -179.9996 0.001 0.0011 -179.9983 179.9988 -0.0013 -0.0018 179.9981 0.0002 -179.9998 -179.9998 0.0003 -179.9971 0.0029 -0.0003 179.9997 179.9982 -0.0015 0.001 -179.9987 -0.0004 179.9996 179.9996 -0.0004 -0.0011 179.9988 179.9986 -0.0015 0.0003 -180.0 -179.9997 0.0 0.0004 -179.9993 -179.9995 0.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 168 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 6962 LenP2D= 22926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.96D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01007 0.01121 0.01222 0.01554 0.01700 0.01821 0.01831 0.01836 0.01904 0.01999 0.02021 0.02048 0.02056 0.02072 0.02090 0.02098 0.02101 0.02110 0.02112 0.02115 0.02123 0.02126 0.02199 0.03196 0.09676 0.13501 0.15454 0.16000 0.16000 0.16000 0.16000 0.16002 0.16002 0.16016 0.16189 0.18823 0.21950 0.22006 0.22387 0.23139 0.23676 0.24063 0.24966 0.25000 0.25000 0.25010 0.25738 0.29431 0.33286 0.34199 0.34540 0.34654 0.34871 0.34903 0.34933 0.34960 0.35276 0.37103 0.38796 0.39940 0.40154 0.40880 0.41549 0.41726 0.43323 0.43475 0.44663 0.45577 0.45824 0.46042 0.46616 0.48066 0.50615 0.51300 0.62495 0.84047 0.86780 0.92242 RFO step: Lambda=-3.27449610D-06. 1 2 0.00125304 0.00000091 0.00000562 0.00000561 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 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 2.43601 2.48153 2.76698 2.47750 2.69578 2.59041 1.94264 1.92281 2.70414 2.73592 2.66472 2.71216 2.66692 2.70141 2.06620 2.63189 2.07054 2.06883 2.69300 2.68453 2.65764 2.06759 2.66492 2.06904 2.68180 2.07061 2.67286 2.06937 2.07035 2.12838 2.08016 2.07465 1.99877 2.05218 2.09834 2.13266 2.00394 2.11888 2.04286 2.12144 2.14851 2.09816 2.03651 2.18823 2.01948 2.07548 2.09974 2.08998 2.09347 2.11991 2.06668 2.09659 2.11329 2.05870 2.11120 2.18325 2.00606 2.09388 2.08576 2.07343 2.12400 2.09636 2.06366 2.12317 2.10300 2.09195 2.08823 2.09298 2.09375 2.09645 2.09439 2.09323 2.09556 -3.13709 0.00428 0.00311 -3.13870 -3.14150 0.00584 -3.13595 -0.00171 3.13984 3.14111 -0.00052 0.00385 -3.13744 -0.00222 3.13941 3.13961 -0.00195 -3.14086 0.00071 0.00050 -3.14111 -3.14003 0.00101 0.00153 -3.14062 -3.14040 0.00122 0.00140 -3.14017 3.13995 -0.00085 -0.00183 3.14056 0.00032 3.14110 -3.14070 0.00008 -3.14114 0.00031 0.00013 3.14158 3.14096 -0.00043 -0.00035 3.14145 0.00015 -3.14159 -3.14130 0.00015 0.00028 -3.14137 -3.14152 0.00002 -0.00022 3.14135 3.14152 -0.00009 0.00001 -3.14157 -3.14154 0.00007 -0.00015 0.00028 0.00047 -0.00054 0.00011 0.00013 -0.00028 0.00028 0.00009 0.00002 0.00002 0.00011 -0.00018 0.00005 -0.00003 0.00023 0.00009 0.00001 0.00007 0.00002 0.00031 0.00007 0.00022 0.00007 0.00024 0.00012 0.00035 0.00011 0.00011 -0.00009 0.00004 0.00005 -0.00039 -0.00001 0.00005 -0.00004 -0.00038 0.00025 -0.00011 -0.00013 0.00015 -0.00018 0.00003 -0.00024 0.00019 0.00005 0.00018 -0.00014 -0.00003 0.00003 -0.00013 0.00010 -0.00015 -0.00004 0.00019 -0.00024 0.00016 0.00008 0.00002 -0.00001 -0.00001 0.00001 -0.00005 0.00005 -0.00006 -0.00001 0.00006 -0.00002 -0.00001 0.00003 -0.00003 0.00003 0.00001 -0.00007 -0.00006 0.00008 0.00009 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -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 0.00038 -0.00040 0.00211 -0.00008 0.00042 0.00023 -0.00040 0.00014 0.00040 -0.00055 -0.00057 0.00012 0.00021 -0.00022 -0.00002 0.00026 0.00011 0.00001 0.00002 -0.00020 0.00017 0.00005 0.00010 0.00009 0.00013 0.00010 0.00022 0.00008 0.00009 0.00050 -0.00051 -0.00010 -0.00059 0.00046 -0.00027 -0.00019 -0.00076 -0.00030 -0.00042 0.00072 0.00054 -0.00014 -0.00040 -0.00054 0.00035 0.00018 -0.00041 0.00023 0.00018 0.00012 -0.00039 0.00027 -0.00022 -0.00012 0.00034 -0.00042 0.00013 0.00029 -0.00011 -0.00005 0.00016 -0.00011 -0.00013 0.00024 -0.00010 -0.00004 0.00014 -0.00004 0.00001 0.00003 0.00007 0.00004 -0.00011 -0.00077 -0.00070 0.00059 0.00066 -0.00013 -0.00040 -0.00030 0.00009 0.00012 0.00003 0.00006 -0.00020 -0.00017 0.00016 0.00013 0.00009 0.00006 -0.00010 -0.00008 -0.00003 -0.00001 -0.00006 -0.00006 -0.00003 -0.00003 0.00008 0.00006 -0.00002 -0.00004 -0.00004 -0.00004 0.00005 0.00005 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00062 0.00017 -0.00035 -0.00068 0.00009 0.00008 -0.00034 0.00037 0.00013 0.00016 0.00047 0.00016 -0.00055 0.00029 -0.00005 0.00020 0.00012 0.00001 0.00002 0.00014 0.00046 0.00012 0.00032 0.00008 0.00032 0.00020 0.00046 0.00020 0.00018 -0.00051 0.00067 -0.00016 -0.00049 -0.00012 0.00055 -0.00043 -0.00018 0.00067 0.00036 -0.00103 -0.00012 -0.00039 0.00052 -0.00036 0.00035 0.00001 0.00080 -0.00076 -0.00004 0.00005 -0.00039 0.00034 -0.00035 -0.00024 0.00059 -0.00043 0.00045 -0.00002 0.00013 0.00009 -0.00022 0.00006 -0.00008 0.00003 -0.00008 -0.00009 0.00017 0.00000 -0.00007 0.00007 -0.00009 0.00005 0.00004 0.00039 0.00056 0.00033 0.00050 -0.00014 0.00039 0.00041 0.00030 0.00036 -0.00008 -0.00001 0.00011 0.00015 0.00031 0.00025 0.00013 0.00006 -0.00023 -0.00011 -0.00005 0.00007 -0.00012 -0.00010 -0.00005 -0.00004 0.00006 -0.00007 0.00004 -0.00009 -0.00005 -0.00001 -0.00003 0.00001 0.00004 0.00000 0.00003 -0.00001 0.00001 -0.00002 -0.00003 -0.00006 -0.00002 -0.00002 0.00002 0.00002 0.00003 -0.00001 0.00005 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00024 -0.00023 0.00177 -0.00077 0.00051 0.00031 -0.00074 0.00051 0.00054 -0.00039 -0.00010 0.00029 -0.00034 0.00007 -0.00007 0.00046 0.00023 0.00002 0.00005 -0.00006 0.00062 0.00017 0.00042 0.00017 0.00046 0.00030 0.00069 0.00028 0.00027 0.00003 0.00020 -0.00023 -0.00108 0.00034 0.00028 -0.00062 -0.00095 0.00037 -0.00006 -0.00030 0.00042 -0.00054 0.00012 -0.00089 0.00070 0.00019 0.00039 -0.00053 0.00014 0.00017 -0.00079 0.00061 -0.00057 -0.00036 0.00093 -0.00084 0.00057 0.00027 0.00002 0.00004 -0.00006 -0.00005 -0.00021 0.00027 -0.00017 -0.00013 0.00031 -0.00004 -0.00006 0.00010 -0.00002 0.00009 -0.00007 -0.00038 -0.00014 0.00092 0.00116 -0.00027 -0.00001 0.00011 0.00039 0.00048 -0.00004 0.00006 -0.00009 -0.00002 0.00047 0.00038 0.00022 0.00012 -0.00034 -0.00019 -0.00009 0.00006 -0.00017 -0.00016 -0.00008 -0.00007 0.00014 -0.00001 0.00001 -0.00013 -0.00009 -0.00005 0.00003 0.00006 0.00001 -0.00002 0.00000 -0.00004 0.00004 0.00000 -0.00003 -0.00007 -0.00003 -0.00003 0.00003 0.00004 0.00002 -0.00004 0.00006 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00005 0.00003 0.00000 0.00002 -0.00002 0.00000 2.43577 2.48130 2.76875 2.47673 2.69629 2.59072 1.94190 1.92332 2.70468 2.73554 2.66462 2.71244 2.66658 2.70148 2.06613 2.63235 2.07077 2.06886 2.69305 2.68447 2.65826 2.06776 2.66534 2.06921 2.68226 2.07090 2.67355 2.06964 2.07062 2.12841 2.08035 2.07442 1.99769 2.05252 2.09862 2.13204 2.00299 2.11925 2.04280 2.12114 2.14893 2.09762 2.03663 2.18734 2.02018 2.07567 2.10013 2.08946 2.09360 2.12009 2.06589 2.09721 2.11272 2.05834 2.11213 2.18241 2.00664 2.09414 2.08578 2.07346 2.12394 2.09630 2.06345 2.12343 2.10283 2.09182 2.08854 2.09294 2.09369 2.09655 2.09438 2.09332 2.09549 -3.13747 0.00414 0.00403 -3.13754 3.14142 0.00584 -3.13583 -0.00133 3.14033 3.14107 -0.00046 0.00376 -3.13746 -0.00175 3.13979 3.13983 -0.00183 -3.14120 0.00052 0.00041 -3.14105 -3.14020 0.00084 0.00145 -3.14069 -3.14026 0.00121 0.00141 -3.14031 3.13987 -0.00091 -0.00180 3.14062 0.00033 3.14107 -3.14071 0.00004 -3.14110 0.00031 0.00010 3.14151 3.14092 -0.00046 -0.00032 3.14148 0.00017 3.14156 -3.14123 0.00016 0.00026 -3.14136 -3.14155 0.00002 -0.00023 3.14133 3.14157 -0.00007 0.00001 -3.14155 -3.14156 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000542 0.000126 0.004572 0.001253 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.721337e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 5 5 5 6 7 7 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 3 3 7 6 9 8 24 25 13 8 10 11 10 12 19 12 20 21 14 15 16 22 17 23 18 26 18 27 28 1.2891 1.3132 1.4642 1.311 1.4265 1.3708 1.028 1.0175 1.431 1.4478 1.4101 1.4352 1.4113 1.4295 1.0934 1.3927 1.0957 1.0948 1.4251 1.4206 1.4064 1.0941 1.4102 1.0949 1.4191 1.0957 1.4144 1.0951 1.0956 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001 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 1 1 2 6 8 8 24 4 3 3 8 5 5 7 4 4 10 7 7 9 8 8 12 9 9 11 6 6 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 3 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 7 7 9 24 25 25 13 8 10 10 7 11 11 10 12 12 9 19 19 12 20 20 11 21 21 14 15 15 16 22 22 17 23 23 18 26 26 18 27 27 17 28 28 121.9472 119.1842 118.8686 114.5213 117.5814 120.226 122.1926 114.8173 121.403 117.0473 121.5497 123.1007 120.2156 116.6837 125.3765 115.7075 118.916 120.306 119.7472 119.9468 121.462 118.412 120.126 121.0824 117.9547 120.9629 125.091 114.9388 119.9702 119.5052 118.7985 121.6963 120.1123 118.2391 121.6485 120.4932 119.8598 119.6469 119.919 119.9631 120.1179 119.9999 119.9333 120.0668 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 1 1 2 2 9 6 6 24 24 25 25 4 4 3 3 10 10 3 3 8 8 5 5 7 7 4 4 12 12 4 4 10 10 8 8 20 20 6 6 15 15 6 6 14 14 13 13 22 22 13 13 23 23 14 14 26 26 15 15 27 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 7 6 9 9 8 8 8 8 13 13 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 10 8 10 13 10 12 7 11 7 11 14 15 5 11 5 11 9 19 9 19 12 20 12 20 7 19 7 19 11 21 11 21 9 21 9 21 16 22 16 22 17 23 17 23 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16 -179.7421 0.245 0.1784 -179.8345 180.0055 0.3348 -179.6766 -0.098 179.8998 179.9726 -0.0296 0.2207 -179.7619 -0.1272 179.8749 179.8864 -0.1116 -179.9583 0.0405 0.0287 -179.9724 -179.9102 0.0576 0.0878 -179.9444 -179.9315 0.0697 0.0803 -179.9185 179.9061 -0.0488 -0.1046 179.9406 0.0182 179.9717 -179.9491 0.0044 -179.9741 0.0178 0.0077 179.9995 179.9635 -0.0249 -0.02 179.9916 0.0086 180.0003 -179.983 0.0087 0.0159 -179.987 -179.996 0.0011 -0.0127 179.9863 179.9956 -0.0054 0.0003 -179.9987 -179.9968 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.15399999999988 AuxInfo=1/0/N:18,16,17,14,15,12,11,10,13,9,8,7,5,6,4,3,1,2/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:28O1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;;;s4;s3;s5s7;s4;s7s9;s8;s9s11;s6;s13;s13;s14;s15;s16s17;s10;s11;s12;s14;s15;s5;s5;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.156859 0.000000 1.218699 1.233527 0.000000 5.077785 6.060035 4.971263 0.000000 4.165427 2.613511 2.950501 5.628508 0.000000 4.956466 6.342763 5.153429 1.256243 6.396365 0.000000 2.300406 2.305906 1.451692 3.795439 2.452567 4.247646 0.000000 3.612879 2.808585 2.528658 4.263056 1.368016 5.039358 1.428997 0.000000 4.086763 4.739081 3.738489 1.435379 4.201309 2.302855 2.437655 2.833775 0.000000 2.697193 3.565197 2.451343 2.519936 3.727360 2.836861 1.415436 2.460088 1.389657 0.000000 4.761356 4.237912 3.816600 3.681770 2.416465 4.723245 2.461255 1.435686 2.431860 2.815162 0.000000 4.945744 5.003881 4.273224 2.402051 3.674377 3.549293 2.822600 2.443289 1.429520 2.439150 1.372530 0.000000 6.282209 7.769993 6.568888 2.316140 7.803155 1.443106 5.690506 6.438867 3.637599 4.279902 5.990713 4.715593 0.000000 7.489687 8.791989 7.634592 2.849562 8.469348 2.533296 6.590764 7.107297 4.284934 5.230403 6.395616 5.034801 1.407205 0.000000 6.525718 8.281207 7.049286 3.542296 8.703166 2.394535 6.416317 7.367021 4.694441 5.015839 7.117780 5.922059 1.408995 2.443562 0.000000 8.699155 10.112309 8.933345 4.238865 9.863370 3.782262 7.946247 8.500182 5.673600 6.565911 7.783719 6.418742 2.421056 1.395727 2.806693 0.000000 7.890536 9.674632 8.442139 4.728714 10.063223 3.691085 7.803026 8.716745 5.986406 6.397328 8.382756 7.130756 2.421588 2.805892 1.395666 2.425685 0.000000 8.876006 10.508381 9.290485 5.008169 10.585393 4.232145 8.477807 9.218593 6.397103 7.064064 8.674924 7.343975 2.793608 2.423788 2.424285 1.399265 1.399385 0.000000 2.351912 3.863087 2.634758 2.807633 4.618547 2.611299 2.171811 3.451857 2.169572 1.102348 3.917494 3.446257 3.976350 5.142362 4.421103 6.377846 5.816075 6.661980 0.000000 5.732488 4.921282 4.702321 4.539698 2.638183 5.664988 3.445147 2.181894 3.422389 3.904006 1.088848 2.137668 6.852742 7.101154 8.050006 8.463787 9.268412 9.452560 5.006332 0.000000 6.009691 6.086055 5.367782 2.562212 4.565552 3.816046 3.917688 3.443671 2.178718 3.420028 2.151225 1.095391 4.723005 4.726226 6.052852 6.051401 7.128235 7.129731 4.337437 2.481521 0.000000 7.606560 8.666553 7.576251 2.608265 8.025346 2.799369 6.389745 6.692273 3.971139 5.125549 5.803106 4.431651 2.169495 1.090920 3.430979 2.164106 3.896800 3.415113 5.269051 6.389279 3.934711 0.000000 5.820588 7.720158 6.490234 3.824341 8.453350 2.570622 6.063254 7.169065 4.717277 4.726540 7.135740 6.068406 2.169907 3.430134 1.091425 3.898086 2.166893 3.417494 3.938327 8.138908 6.386124 4.328954 0.000000 3.828844 1.909594 2.637850 6.263344 1.024767 6.889088 2.687753 2.091803 4.829715 4.089624 3.359136 4.525733 8.324546 9.111373 9.102352 10.494512 10.486569 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13259 0.85894 0.98153 0.90889 1.23308 1.04075 1.07882 0.34311 0.32241 0.27956 1.13255 0.85901 0.97313 0.91657 0.91748 1.13239 1.31455 0.16744 0.39599 0.43644 1.15947 0.83054 0.89854 0.55883 0.97728 0.99660 1.01620 0.08268 0.25809 0.18097 1.15982 0.83008 0.89334 0.83188 0.95016 0.86331 1.07110 0.09429 0.22446 0.17569 1.15906 0.83131 0.81994 0.75762 0.96601 1.13626 1.05311 0.18106 0.45913 0.29647 1.15982 0.83008 0.89331 0.83816 0.95627 0.85843 1.06749 0.09612 0.22296 0.18077 1.17423 0.81396 0.75495 0.35359 0.91401 0.88862 0.81888 -0.09754 0.17263 -0.01705 1.17442 0.81399 0.77272 0.31848 0.85123 0.80020 0.91199 -0.03292 0.10334 -0.07870 1.17434 0.81402 0.76521 0.34231 0.84541 0.84819 0.90941 0.01895 0.15146 -0.05592 1.17434 0.81398 0.75308 0.59129 0.91381 0.78155 0.92900 0.11130 0.19148 0.18094 1.17429 0.81413 0.74707 0.53083 0.93182 0.83491 0.88571 0.11110 0.22911 0.09595 1.17443 0.81398 0.76123 0.55073 0.93828 0.76438 0.90243 0.05157 0.20117 0.17941 1.17441 0.81402 0.77288 0.33469 0.83778 0.82954 0.91502 0.02334 0.15315 -0.03263 1.17435 0.81409 0.75568 0.52394 0.92931 0.79157 0.90608 0.04310 0.21290 0.16408 1.17440 0.81403 0.75872 0.53821 0.93335 0.77918 0.90312 0.05970 0.20851 0.17817 1.17439 0.81413 0.75700 0.51254 0.92423 0.79202 0.90496 0.00023 0.20118 0.12022 1.17438 0.81415 0.75700 0.50613 0.92510 0.79574 0.90300 0.00086 0.21769 0.10699 1.17441 0.81413 0.75923 0.51921 0.94647 0.78195 0.88567 0.15469 0.18289 0.02204 0.49695 0.18548 0.51606 0.24937 0.51051 0.23065 0.51237 0.21726 0.51301 0.22794 0.47035 0.15746 0.50019 0.18834 0.51834 0.24882 0.51833 0.24670 0.51852 0.24644 0.2333 2.1612 -4.3034 4.8212 -76.2782 -103.5752 -105.9263 12.3782 -17.3924 -3.8686 18.9817 -8.3153 -10.6664 12.3782 -17.3924 -3.8686 -8.5061 -42.8302 -99.2258 19.3136 25.1473 -97.8181 -34.0090 4.9381 -25.0818 11.3371 -6307.9068 -410.3510 -1130.3528 38.0898 -594.5861 -320.1166 188.1936 -396.7265 188.7647 -1329.6631 -1468.8533 -229.3866 -35.9986 -125.2327 -33.5988 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 0 232.15399999999988 AuxInfo=1/0/N:18,16,17,14,15,12,11,10,13,9,8,7,5,6,4,3,1,2/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:28O1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;;;s4;s3;s5s7;s4;s7s9;s8;s9s11;s6;s13;s13;s14;s15;s16s17;s10;s11;s12;s14;s15;s5;s5;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275426 0.000000 1.289081 1.313168 0.000000 5.102696 6.142091 4.973031 0.000000 4.247752 2.620976 2.961067 5.671522 0.000000 4.878173 6.360774 5.085370 1.311035 6.407808 0.000000 2.376223 2.392696 1.464223 3.789739 2.478461 4.195626 0.000000 3.698848 2.853889 2.539525 4.302189 1.370784 5.054096 1.447788 0.000000 4.148363 4.836331 3.759840 1.426546 4.250406 2.303535 2.447148 2.879842 0.000000 2.737129 3.645913 2.451552 2.521480 3.759265 2.788047 1.410108 2.494176 1.411276 0.000000 4.829964 4.283068 3.816268 3.714747 2.432910 4.757963 2.454002 1.435211 2.457436 2.831263 0.000000 5.005009 5.072787 4.277515 2.418214 3.709812 3.586984 2.814261 2.467003 1.429524 2.446676 1.392738 0.000000 6.185955 7.776266 6.489890 2.311134 7.802174 1.430969 5.625957 6.438835 3.607137 4.218967 6.008938 4.729197 0.000000 7.412504 8.805406 7.562569 2.800592 8.468534 2.534390 6.523715 7.100741 4.227048 5.165114 6.401570 5.025190 1.425075 0.000000 6.439126 8.310523 6.997710 3.577506 8.725569 2.404170 6.385984 7.395883 4.707294 4.994331 7.162032 5.964325 1.420591 2.464051 0.000000 8.628079 10.138101 8.874048 4.203250 9.873529 3.792219 7.892684 8.505043 5.628792 6.515225 7.798646 6.416704 2.445980 1.406364 2.827377 0.000000 7.817049 9.718609 8.405573 4.760799 10.099261 3.714616 7.785514 8.757467 6.002535 6.387470 8.436931 7.178591 2.452940 2.840025 1.410213 2.453939 0.000000 8.810689 10.552550 9.251071 5.011579 10.617155 4.255404 8.450311 9.249642 6.388908 7.041281 8.716986 7.373292 2.828398 2.453031 2.445203 1.419148 1.414416 0.000000 2.377371 3.950887 2.642364 2.791335 4.645343 2.517940 2.171151 3.480061 2.174346 1.093388 3.924647 3.442070 3.878838 5.047686 4.368374 6.299630 5.778446 6.611627 0.000000 5.811071 4.961410 4.710178 4.579592 2.655599 5.717028 3.448230 2.181010 3.450144 3.926945 1.095683 2.161492 6.890654 7.127347 8.110571 8.497537 9.339371 9.512351 5.020330 0.000000 6.066022 6.152899 5.371444 2.581231 4.600037 3.883205 3.908713 3.463512 2.170104 3.426613 2.169601 1.094780 4.768086 4.743636 6.119748 6.071474 7.199033 7.180731 4.331676 2.505926 0.000000 7.514061 8.650914 7.476054 2.509271 7.996096 2.782870 6.289422 6.652125 3.868038 5.025958 5.776472 4.383868 2.174896 1.094121 3.446568 2.189043 3.933887 3.454876 5.143246 6.386666 3.917762 0.000000 5.714547 7.733827 6.427896 3.867156 8.459650 2.563722 6.026996 7.186975 4.736018 4.703800 7.168746 6.105239 2.165347 3.444033 1.094887 3.921846 2.192670 3.448762 3.890190 8.185886 6.445862 4.331150 0.000000 3.838211 1.837546 2.581406 6.247509 1.028000 6.820984 2.654607 2.059307 4.825192 4.055569 3.350884 4.522474 8.245055 9.041701 9.040551 10.435259 10.439584 11.073445 4.767906 3.677414 5.486320 8.665910 8.655261 0.000000 5.264665 3.566901 3.978479 6.213514 1.017508 7.083021 3.394843 2.078141 4.831677 4.570691 2.630185 4.016804 8.435812 8.972802 9.450654 10.377397 10.796708 11.216736 5.528384 2.412829 4.734603 8.396897 9.264692 1.790713 0.000000 9.571366 10.967030 9.731259 4.890682 10.498402 4.696537 8.662616 9.143504 6.305620 7.322450 8.303148 6.910463 3.441041 2.170922 3.923066 1.095718 3.443881 2.180123 7.213751 8.896571 6.406579 2.526843 5.017564 11.129979 10.921697 0.000000 8.236034 10.263108 8.955166 5.718699 10.863752 4.578797 8.480577 9.548191 6.882155 7.112104 9.336190 8.123780 3.445270 3.935085 2.174950 3.447241 1.095062 2.180396 6.385779 10.276480 8.213296 5.028941 2.531683 11.128395 11.611331 4.348944 0.000000 9.858799 11.635277 10.331032 6.088236 11.708970 5.350667 9.545117 10.340651 7.475370 8.135809 9.783413 8.428705 3.923974 3.442491 3.438321 2.183102 2.180277 1.095582 7.689445 10.555433 8.185624 4.359952 4.359021 12.169024 12.299168 2.507837 2.512794 0.000000 1.0816371 0.1699058 0.1468408 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= 190 190 191 191 191 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 6962 LenP2D= 22906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.00D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 191 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -831.190985141684 -831.308297698644 -0.117312556960 -831.475070568868 -0.166772870224 -830.926714561973 0.548356006895 -831.495007843067 -0.568293281094 -831.547081713452 -0.052073870385 -831.549737494890 -0.002655781438 -831.549924307872 -0.000186812983 -831.550019880830 -0.000095572958 -831.550026558658 -0.000006677828 -831.550003557813 0.000023000846 -831.550002888085 0.000000669728 -831.550003839997 -0.000000951913 -831.550003851826 -0.000000011828 -831.550003931748 -0.000000079922 -831.550003949258 -0.000000017510 -831.550003949814 -0.000000000556 -831.550003949858 -0.000000000045 -831.550003949836 0.000000000022 -831.550003950 19 8.286274187423e+02 -4.261510927660e+03 1.440764464703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.17699767e-02 8.50280587e-01 -1.69308188e+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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.055869644 -0.040778462 0.068833074 0.095303545 0.008824527 0.005070215 -0.029462018 0.024557245 -0.056587977 0.020059940 0.023890622 -0.043374842 0.011320925 -0.001706960 0.006162886 -0.022594597 -0.025129982 0.045259781 -0.021235119 0.004620732 -0.014416618 0.010792669 0.002402130 -0.002308872 -0.013144431 0.004667813 -0.012510341 0.004887670 -0.008262121 0.017839660 0.011916764 -0.000540403 0.003929443 -0.013694588 -0.001340357 -0.000588864 0.017510541 0.000699030 0.002728088 0.004671495 0.005047328 -0.009068473 0.003768465 -0.001912639 0.004783874 -0.001934856 0.004081400 -0.008708943 -0.005479299 -0.005043930 0.008859540 -0.011998220 -0.001853037 0.000855545 0.001112208 0.002441126 -0.004674261 0.003688223 0.001714310 -0.002566994 -0.001347317 -0.000903010 0.001506168 0.003412841 0.000819249 -0.000823332 0.003481780 0.000277873 0.000266964 -0.007251738 -0.001617078 0.001589135 0.001107615 0.005787567 -0.011405643 -0.002339323 0.001448312 -0.003471622 -0.002148334 -0.001729945 0.002970821 -0.004535198 -0.000461339 -0.000148411 0.095303545 0.019741632 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -831.567849491923 -831.569629528665 -0.001780036742 -831.569617438597 0.000012090068 -831.569606080597 0.000011358000 -831.569633519521 -0.000027438924 -831.569654860272 -0.000021340751 -831.569607516255 0.000047344017 -831.569607493092 0.000000023163 -831.569607629514 -0.000000136422 -831.569607719368 -0.000000089854 -831.569607766231 -0.000000046862 -831.569607771914 -0.000000005684 -831.569607772321 -0.000000000407 -831.569607772339 -0.000000000018 -831.569607772355 -0.000000000016 -831.569607772 15 8.277204587339e+02 -4.242765771540e+03 1.432029263326e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798114 -18.796845 -14.209375 -14.043847 -14.042630 -14.040915 -10.000888 -9.980363 -9.950926 -9.941548 -9.937680 -9.935757 -9.934836 -9.919319 -9.917476 -9.916490 -9.915588 -9.913862 -1.104146 -0.948335 -0.945278 -0.883492 -0.810147 -0.788025 -0.754784 -0.727388 -0.687119 -0.682353 -0.651325 -0.627903 -0.585857 -0.562971 -0.550251 -0.523417 -0.513039 -0.495232 -0.482040 -0.466528 -0.463398 -0.454402 -0.442078 -0.419230 -0.412762 -0.407415 -0.397421 -0.389831 -0.383464 -0.380767 -0.368890 -0.340921 -0.337477 -0.333220 -0.316416 -0.307281 -0.297995 -0.267392 -0.261665 -0.258453 -0.241461 -0.239102 -0.236563 -0.201881 -0.185049 -0.136482 -0.118618 -0.052886 -0.046069 -0.033534 -0.008063 0.045024 0.057010 0.087422 0.087981 0.097091 0.101407 0.124551 0.125455 0.132149 0.137413 0.141504 0.148169 0.150037 0.160478 0.167087 0.176262 0.186421 0.201038 0.209772 0.223389 0.229290 0.245020 0.248941 0.249885 0.269078 0.269991 0.276574 0.283558 0.286990 0.307933 0.313043 0.319285 0.326302 0.329150 0.334873 0.338190 0.346209 0.350236 0.353906 0.362418 0.366490 0.371629 0.378382 0.381792 0.384814 0.389708 0.397694 0.403759 0.404417 0.410912 0.415732 0.430851 0.439568 0.455086 0.464301 0.466293 0.470462 0.484022 0.489533 0.505149 0.544603 0.558076 0.561564 0.569457 0.587807 0.595864 0.609639 0.610079 0.615066 0.621224 0.621691 0.640206 0.646874 0.661424 0.677236 0.684599 0.696231 0.715144 0.725901 0.730534 0.780248 0.808726 0.821922 0.879504 0.898869 0.909322 0.919853 0.926703 0.941606 0.961771 0.977778 0.994528 0.996220 1.020621 1.034788 1.052918 1.081886 1.109701 1.121471 1.152010 1.171172 1.198832 1.244104 1.282326 1.305968 1.378006 1.383262 1.439877 1.476296 1.497311 1.546887 1.576406 1.736888 22.233818 22.270425 22.527996 22.540145 22.548353 22.565564 22.622306 22.625101 22.661367 22.675858 22.746318 22.759147 31.347731 31.459811 31.487800 31.592650 41.454980 41.552268 29.117067 29.116805 22.047112 22.045519 22.045412 22.045372 15.956851 15.954094 15.954184 15.955042 15.954331 15.954595 15.953041 15.956245 15.955890 15.955911 15.954806 15.954820 2.477251 2.780554 2.084633 1.896781 1.673637 1.602812 1.842002 1.730522 1.667224 1.727198 1.934517 1.807478 1.518177 1.616840 1.639831 1.774491 1.443039 1.676915 1.544941 1.667412 1.775477 2.035998 1.488728 1.678838 1.467233 1.480070 1.388045 1.212314 1.210013 1.554255 1.236777 1.428855 1.674135 1.077425 1.611923 1.486425 1.315753 2.107185 1.621550 2.393264 1.355702 2.587444 1.148933 1.559073 1.981465 2.358605 1.844489 1.653072 1.387142 1.698859 1.873111 1.589890 2.706448 1.845168 1.901700 1.306510 1.841069 1.461666 1.434455 1.323754 1.596392 1.887589 1.614593 1.573344 1.646085 1.685887 1.462929 2.121185 2.211185 1.033481 1.513631 1.650773 1.694376 1.288749 1.909154 1.508316 1.281117 1.766446 2.145875 1.233832 1.374286 1.471953 2.028603 1.324735 1.417390 1.393665 1.756511 1.995311 2.098384 2.096936 1.856890 1.560016 1.776494 1.855036 1.526631 1.875816 1.515612 2.340261 2.240487 1.515952 2.050945 2.209675 2.503205 1.963247 1.992539 1.564838 2.532755 1.875602 2.199708 1.634132 2.201148 2.416438 1.916025 2.360196 2.313376 2.820364 2.660937 2.272943 2.081479 2.349938 2.109174 3.125961 2.232396 2.650668 2.361118 1.958592 2.549417 2.757692 2.279822 2.115913 2.301378 2.574687 2.443956 2.578206 2.595332 2.916267 2.821252 2.879603 2.809719 2.834240 2.817938 2.891695 2.934467 2.735552 2.759800 2.975363 2.933469 3.022619 2.865096 2.606046 2.573991 2.691791 2.646198 2.683059 2.650857 2.796109 3.791617 3.329573 3.273370 2.898030 4.164026 4.249491 4.702967 5.352920 57.414907 57.412069 57.410026 57.409016 57.406577 57.408434 57.393720 57.392966 57.396275 57.399301 57.383104 57.381080 80.066139 80.077432 80.086904 80.040890 105.851449 105.838935 8.277204587339D+02 PT1613.200S 2018-02-13T18:12:32.000+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 23 24 25 26 27 28 O O N N N N C C C C C C C C C C C C H H H H H H H H H H -0.179683 -0.245550 0.040798 -0.094137 -0.659951 -0.103401 0.223728 0.365249 0.186637 -0.440770 -0.354919 -0.337595 0.177802 -0.315107 -0.347393 -0.200887 -0.201046 -0.240695 0.317563 0.234567 0.258840 0.270368 0.259052 0.372193 0.311471 0.232847 0.234973 0.235045 0.00000 -14.04091 -10.00089 -9.98036 -9.95093 -9.94155 -9.93768 -9.93576 -9.93484 -9.91932 -9.91748 -9.91649 -9.91559 -9.91386 -1.10415 -0.94834 -0.94528 -0.88349 -0.81015 -0.78803 -0.75478 -0.72739 -0.68712 -0.68235 -0.65133 -0.62790 -0.58586 -0.56297 -0.55025 -0.52342 -0.51304 -0.49523 -0.48204 -0.46653 -0.46340 -0.45440 -0.44208 -0.41923 -0.41276 -0.40742 -0.39742 -0.38983 -0.38346 -0.38077 -0.36889 -0.34092 -0.33748 -0.33322 -0.31642 -0.30728 -0.29799 -0.26739 -0.26166 -0.25845 -0.24146 -0.23910 -0.23656 -0.20188 -0.18505 -0.13648 -0.11862 -0.05289 -0.04607 -0.03353 -0.00806 0.04502 0.05701 0.08742 0.08798 0.09709 0.10141 0.12455 0.12545 0.13215 0.13741 0.14150 0.14817 0.15004 0.16048 0.16709 0.17626 0.18642 0.20104 0.20977 0.22339 0.22929 0.24502 0.24894 0.24988 0.26908 0.26999 0.27657 0.28356 0.28699 0.30793 0.31304 0.31928 0.32630 0.32915 0.33487 0.33819 0.34621 0.35024 0.35391 0.36242 0.36649 0.37163 0.37838 0.38179 0.38481 0.38971 0.39769 0.40376 0.40442 0.41091 0.41573 0.43085 0.43957 0.45509 0.46430 0.46629 0.47046 0.48402 0.48953 0.50515 0.54460 0.55808 0.56156 0.56946 0.58781 0.59586 0.60964 0.61008 0.61507 0.62122 0.62169 0.64021 0.64687 0.66142 0.67724 0.68460 0.69623 0.71514 0.72590 0.73053 0.78025 0.80873 0.82192 0.87950 0.89887 0.90932 0.91985 0.92670 0.94161 0.96177 0.97778 0.99453 0.99622 1.02062 1.03479 1.05292 1.08189 1.10970 1.12147 1.15201 1.17117 1.19883 1.24410 1.28233 1.30597 1.37801 1.38326 1.43988 1.47630 1.49731 1.54689 1.57641 1.73689 22.23382 22.27043 22.52800 22.54014 22.54835 22.56556 22.62231 22.62510 22.66137 22.67586 22.74632 22.75915 31.34773 31.45981 31.48780 31.59265 41.45498 41.55227 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79811 -18.79685 -14.20938 -14.04385 -14.04263 -14.04091 -10.00089 -9.98036 -9.95093 -9.94155 -9.93768 -9.93576 -9.93484 -9.91932 -9.91748 -9.91649 -9.91559 -9.91386 -1.10415 -0.94834 -0.94528 -0.88349 -0.81015 -0.78803 -0.75478 -0.72739 -0.68712 -0.68235 -0.65133 -0.62790 -0.58586 -0.56297 -0.55025 -0.52342 -0.51304 -0.49523 -0.48204 -0.46653 -0.46340 -0.45440 -0.44208 -0.41923 -0.41276 -0.40742 -0.39742 -0.38983 -0.38346 -0.38077 -0.36889 -0.34092 -0.33748 -0.33322 -0.31642 -0.30728 -0.29799 -0.26739 -0.26166 -0.25845 -0.24146 -0.23910 -0.23656 -0.20188 -0.18505 -0.13648 -0.11862 -0.05289 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13276 0.85883 0.99115 0.93268 1.20672 1.02674 1.05419 0.35887 0.33887 0.30015 1.13272 0.85891 0.98200 0.94054 0.86343 1.13382 1.30148 0.18512 0.41775 0.45392 1.15966 0.83048 0.89148 0.65325 0.94666 0.97368 0.98853 0.08463 0.27078 0.17794 1.15994 0.82998 0.90039 0.85179 0.95251 0.85238 1.03904 0.11118 0.23626 0.17784 1.15909 0.83128 0.82141 0.76650 0.96225 1.12721 1.05376 0.17910 0.45183 0.29696 1.15995 0.82997 0.90135 0.85686 0.96051 0.84562 1.03447 0.11162 0.23485 0.18258 1.17429 0.81396 0.75630 0.36739 0.91516 0.87813 0.80538 -0.11226 0.16508 -0.03679 1.17444 0.81400 0.77211 0.32669 0.85206 0.79741 0.90604 -0.03888 0.10880 -0.06328 1.17435 0.81403 0.76571 0.35068 0.84993 0.84156 0.90380 0.00967 0.15325 -0.04555 1.17435 0.81397 0.75494 0.59388 0.91220 0.78061 0.92574 0.08485 0.19051 0.18283 1.17431 0.81415 0.74636 0.53980 0.92338 0.83269 0.88317 0.11684 0.22996 0.09297 1.17444 0.81400 0.76111 0.55791 0.93021 0.76347 0.90190 0.06064 0.20230 0.17381 1.17442 0.81405 0.77269 0.34447 0.84188 0.82339 0.91002 0.01354 0.15693 -0.03102 1.17439 0.81410 0.75612 0.53614 0.92486 0.78437 0.90069 0.03079 0.21372 0.16358 1.17442 0.81405 0.75861 0.54908 0.92739 0.77386 0.89957 0.05809 0.21055 0.17309 1.17442 0.81415 0.75643 0.52684 0.91835 0.78578 0.89929 0.00287 0.20464 0.11706 1.17441 0.81418 0.75677 0.51857 0.91710 0.79093 0.89850 0.00776 0.21968 0.10473 1.17444 0.81416 0.75926 0.53367 0.94073 0.77400 0.87829 0.15095 0.18774 0.02217 0.49928 0.17449 0.51315 0.25540 0.51076 0.23194 0.51025 0.21731 0.51157 0.23283 0.46509 0.16514 0.49309 0.19119 0.51532 0.25559 0.51533 0.25149 0.51539 0.25276 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 O O N N N N C C C C C C C C C C C C H H H H H H H H H H -0.200955 -0.269675 0.022916 -0.111321 -0.649377 -0.117789 0.273357 0.350613 0.182571 -0.413876 -0.353616 -0.339775 0.179647 -0.298748 -0.338709 -0.199843 -0.202635 -0.235415 0.326231 0.231451 0.257300 0.272441 0.255596 0.369763 0.315721 0.229093 0.233184 0.231850 0.00000 -4.15511225e-02 9.08674959e-01 -1.81459128e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1056 2.3096 -4.6122 5.1593 -76.8739 -104.1171 -106.8161 13.1917 -18.9014 -3.9122 19.0618 -8.1814 -10.8804 13.1917 -18.9014 -3.9122 -19.9447 -42.0118 -101.2202 19.6214 26.7612 -102.1326 -36.7725 5.4423 -25.8288 11.6404 -6303.3154 -421.5581 -1156.3884 48.3170 -606.2218 -324.4841 196.4934 -392.0399 195.7264 -1334.5861 -1478.8876 -235.3155 -35.5865 -124.0040 -32.3559 0 -831.5696078 4.819E-9 1.733E-4 14.1719877,-6.0826568,-8.089331,9.8077065,-14.052746,-2.9086221 C01 [X(C12H10N4O2)] -0.0415511 0.908675 -1.8145913 @ 0.000119224 0.000110552 -0.000044608 0.000270996 0.000068897 0.000107050 -0.000292244 -0.000413485 0.000351329 -0.000653915 -0.000206886 0.000248402 0.000078043 -0.000119697 0.000299039 0.000631232 0.000191869 -0.000247509 -0.000008163 0.000160991 -0.000237669 -0.000158935 -0.000089133 0.000171490 0.000189651 -0.000055629 0.000165387 -0.000193729 0.000111181 -0.000251353 0.000045141 -0.000007282 0.000021186 -0.000089859 0.000073838 -0.000171541 -0.000098682 -0.000058616 0.000099073 0.000332968 0.000037356 -0.000004728 0.000091458 0.000021039 -0.000023062 -0.000174923 0.000034340 -0.000126520 -0.000006854 -0.000089781 0.000173714 -0.000166217 0.000022875 -0.000093933 0.000060117 0.000004633 0.000008306 0.000139974 0.000027161 -0.000010761 -0.000100186 -0.000029999 0.000039562 0.000035722 0.000030949 -0.000055028 0.000077075 -0.000008957 0.000033024 -0.000122152 0.000087578 -0.000242803 0.000172183 0.000118967 -0.000188208 -0.000030564 0.000047362 -0.000110808 -0.000040064 -0.000052114 0.000090095 -0.000107299 -0.000018009 0.000000875 232.15399999999988 AuxInfo=1/0/N:18,16,17,14,15,12,11,10,13,9,8,7,5,6,4,3,1,2/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:28O1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;;;s4;s3;s5s7;s4;s7s9;s8;s9s11;s6;s13;s13;s14;s15;s16s17;s10;s11;s12;s14;s15;s5;s5;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000255020 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H10N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15399999999988 0 1 AuxInfo=1/0/N:18,16,17,14,15,12,11,10,13,9,8,7,5,6,4,3,1,2/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:28O1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;;;s4;s3;s5s7;s4;s7s9;s8;s9s11;s6;s13;s13;s14;s15;s16s17;s10;s11;s12;s14;s15;s5;s5;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8173.inp" -scrdir="/scratch/" chk=000255020-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 000255020 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000660 0.000171 0.037972 0.011978 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.154285e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1151.4464236672 200 472 200 63 63 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 28 28 28 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 0 232.15399999999988 AuxInfo=1/0/N:18,16,17,14,15,12,11,10,13,9,8,7,5,6,4,3,1,2/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:28O1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;;;s4;s3;s5s7;s4;s7s9;s8;s9s11;s6;s13;s13;s14;s15;s16s17;s10;s11;s12;s14;s15;s5;s5;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275426 0.000000 1.289081 1.313167 0.000000 5.102696 6.142090 4.973031 0.000000 4.247753 2.620976 2.961067 5.671522 0.000000 4.878173 6.360773 5.085371 1.311035 6.407808 0.000000 2.376223 2.392695 1.464223 3.789739 2.478461 4.195626 0.000000 3.698849 2.853889 2.539525 4.302189 1.370783 5.054096 1.447788 0.000000 4.148364 4.836331 3.759841 1.426546 4.250406 2.303535 2.447149 2.879843 0.000000 2.737130 3.645913 2.451553 2.521480 3.759266 2.788047 1.410108 2.494176 1.411276 0.000000 4.829964 4.283068 3.816269 3.714747 2.432911 4.757962 2.454002 1.435211 2.457436 2.831263 0.000000 5.005010 5.072787 4.277515 2.418214 3.709812 3.586984 2.814261 2.467004 1.429524 2.446676 1.392737 0.000000 6.185955 7.776266 6.489891 2.311135 7.802175 1.430970 5.625957 6.438836 3.607137 4.218967 6.008938 4.729198 0.000000 7.412504 8.805405 7.562569 2.800592 8.468534 2.534390 6.523715 7.100741 4.227048 5.165114 6.401569 5.025190 1.425075 0.000000 6.439125 8.310522 6.997710 3.577506 8.725569 2.404169 6.385984 7.395883 4.707294 4.994330 7.162032 5.964325 1.420591 2.464051 0.000000 8.628079 10.138101 8.874049 4.203251 9.873530 3.792219 7.892684 8.505043 5.628792 6.515225 7.798646 6.416705 2.445980 1.406364 2.827378 0.000000 7.817049 9.718609 8.405573 4.760799 10.099262 3.714616 7.785514 8.757468 6.002535 6.387470 8.436930 7.178591 2.452940 2.840025 1.410214 2.453939 0.000000 8.810688 10.552549 9.251071 5.011579 10.617155 4.255404 8.450311 9.249642 6.388908 7.041280 8.716986 7.373293 2.828397 2.453031 2.445203 1.419148 1.414415 0.000000 2.377371 3.950887 2.642365 2.791335 4.645344 2.517940 2.171151 3.480062 2.174347 1.093388 3.924647 3.442071 3.878839 5.047685 4.368373 6.299630 5.778446 6.611627 0.000000 5.811070 4.961409 4.710178 4.579592 2.655599 5.717028 3.448229 2.181009 3.450144 3.926945 1.095683 2.161491 6.890654 7.127347 8.110570 8.497538 9.339371 9.512351 5.020330 0.000000 6.066021 6.152898 5.371444 2.581230 4.600037 3.883205 3.908712 3.463512 2.170103 3.426612 2.169600 1.094779 4.768086 4.743636 6.119747 6.071474 7.199033 7.180731 4.331675 2.505926 0.000000 7.514061 8.650914 7.476054 2.509271 7.996096 2.782870 6.289422 6.652125 3.868038 5.025957 5.776471 4.383868 2.174896 1.094121 3.446568 2.189043 3.933887 3.454876 5.143246 6.386667 3.917763 0.000000 5.714547 7.733827 6.427896 3.867157 8.459651 2.563723 6.026997 7.186976 4.736019 4.703800 7.168746 6.105240 2.165348 3.444034 1.094887 3.921846 2.192670 3.448762 3.890190 8.185886 6.445862 4.331151 0.000000 3.838211 1.837546 2.581406 6.247509 1.028000 6.820984 2.654607 2.059307 4.825192 4.055569 3.350884 4.522474 8.245056 9.041702 9.040551 10.435259 10.439585 11.073445 4.767906 3.677413 5.486320 8.665910 8.655262 0.000000 5.264665 3.566901 3.978479 6.213513 1.017508 7.083021 3.394843 2.078141 4.831677 4.570691 2.630186 4.016803 8.435812 8.972802 9.450653 10.377397 10.796708 11.216735 5.528384 2.412828 4.734603 8.396897 9.264693 1.790713 0.000000 9.571366 10.967029 9.731260 4.890682 10.498402 4.696537 8.662617 9.143504 6.305620 7.322450 8.303147 6.910464 3.441040 2.170922 3.923067 1.095718 3.443881 2.180124 7.213751 8.896571 6.406579 2.526843 5.017564 11.129979 10.921697 0.000000 8.236034 10.263107 8.955167 5.718700 10.863752 4.578797 8.480577 9.548191 6.882155 7.112104 9.336190 8.123780 3.445270 3.935085 2.174951 3.447241 1.095062 2.180395 6.385779 10.276480 8.213296 5.028940 2.531683 11.128395 11.611331 4.348944 0.000000 9.858799 11.635276 10.331032 6.088236 11.708970 5.350667 9.545117 10.340652 7.475370 8.135809 9.783413 8.428705 3.923974 3.442491 3.438321 2.183102 2.180276 1.095582 7.689444 10.555434 8.185624 4.359952 4.359021 12.169024 12.299168 2.507837 2.512793 0.000000 C12H10N4O2 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 0 232.15399999999988 AuxInfo=1/0/N:18,16,17,14,15,12,11,10,13,9,8,7,5,6,4,3,1,2/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:28O1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;;;s4;s3;s5s7;s4;s7s9;s8;s9s11;s6;s13;s13;s14;s15;s16s17;s10;s11;s12;s14;s15;s5;s5;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0816370 0.1699058 0.1468408 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= 8256 NPrTT= 43186 LenC2= 6962 LenP2D= 22906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.00D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 191 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -831.193164228831 -831.220061140662 -0.026896911832 -824.963405715521 6.256655425142 -831.067303243964 -6.103897528443 -830.042077736476 1.025225507487 -831.493794637547 -1.451716901071 -830.975160067030 0.518634570517 -831.497289977355 -0.522129910325 -831.299667934979 0.197622042376 -831.556547494921 -0.256879559942 -831.564141716549 -0.007594221628 -831.569449536847 -0.005307820298 -831.569553623263 -0.000104086417 -831.569574174149 -0.000020550885 -831.569570044505 0.000004129644 -831.569538730550 0.000031313955 -831.569575143998 -0.000036413448 -831.569576932933 -0.000001788934 -831.569576996193 -0.000000063261 -831.569577087709 -0.000000091515 -831.569577122875 -0.000000035167 -831.569577123864 -0.000000000989 -831.569577124402 -0.000000000538 -831.569577124440 -0.000000000038 -831.569577124439 0.000000000001 -831.569577124 25 8.277205857493e+02 -4.242766160314e+03 1.432029573773e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083751. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.92D-15 1.15D-09 XBig12= 2.12D+03 3.66D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.92D-15 1.15D-09 XBig12= 8.87D+02 9.15D+00. 84 vectors produced by pass 2 Test12= 9.92D-15 1.15D-09 XBig12= 2.38D+00 1.63D-01. 84 vectors produced by pass 3 Test12= 9.92D-15 1.15D-09 XBig12= 2.17D-03 4.34D-03. 75 vectors produced by pass 4 Test12= 9.92D-15 1.15D-09 XBig12= 4.81D-07 5.90D-05. 17 vectors produced by pass 5 Test12= 9.92D-15 1.15D-09 XBig12= 3.82D-11 9.86D-07. 2 vectors produced by pass 6 Test12= 9.92D-15 1.15D-09 XBig12= 7.05D-15 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 430 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 419.181 -16.604 191.156 -0.125 -0.133 62.343 920.347 -76.753 481.987 -0.636 -0.115 92.004 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1516.900S 2018-02-13T18:19:02.000+01:00 -18.79811 -18.79684 -14.20937 -14.04385 -14.04262 -14.04091 -10.00088 -9.98036 -9.95092 -9.94154 -9.93768 -9.93575 -9.93484 -9.91932 -9.91747 -9.91649 -9.91559 -9.91386 -1.10414 -0.94833 -0.94528 -0.88349 -0.81015 -0.78802 -0.75478 -0.72739 -0.68712 -0.68235 -0.65132 -0.62790 -0.58586 -0.56297 -0.55025 -0.52341 -0.51304 -0.49523 -0.48204 -0.46652 -0.46340 -0.45440 -0.44208 -0.41923 -0.41276 -0.40741 -0.39742 -0.38983 -0.38346 -0.38077 -0.36889 -0.34092 -0.33747 -0.33322 -0.31641 -0.30728 -0.29799 -0.26739 -0.26166 -0.25845 -0.24146 -0.23909 -0.23656 -0.20188 -0.18504 -0.13648 -0.11861 -0.05288 -0.04606 -0.03353 -0.00806 0.04503 0.05701 0.08742 0.08798 0.09710 0.10141 0.12456 0.12546 0.13215 0.13741 0.14151 0.14818 0.15005 0.16048 0.16709 0.17627 0.18642 0.20105 0.20979 0.22344 0.22930 0.24504 0.24895 0.24990 0.26908 0.27003 0.27659 0.28356 0.28702 0.30796 0.31307 0.31928 0.32633 0.32918 0.33488 0.33818 0.34622 0.35025 0.35390 0.36243 0.36651 0.37161 0.37837 0.38184 0.38479 0.38973 0.39769 0.40375 0.40444 0.41091 0.41572 0.43083 0.43960 0.45509 0.46431 0.46631 0.47043 0.48404 0.48955 0.50516 0.54462 0.55806 0.56156 0.56948 0.58780 0.59586 0.60963 0.61004 0.61504 0.62123 0.62169 0.64020 0.64689 0.66143 0.67726 0.68460 0.69623 0.71517 0.72592 0.73053 0.78024 0.80874 0.82194 0.87951 0.89887 0.90932 0.91985 0.92671 0.94160 0.96176 0.97779 0.99457 0.99624 1.02063 1.03480 1.05294 1.08194 1.10966 1.12149 1.15201 1.17117 1.19884 1.24409 1.28234 1.30599 1.37800 1.38327 1.43991 1.47627 1.49733 1.54693 1.57641 1.73691 22.23382 22.27043 22.52800 22.54015 22.54835 22.56557 22.62231 22.62510 22.66137 22.67586 22.74632 22.75915 31.34774 31.45982 31.48780 31.59265 41.45498 41.55227 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 O O N N N N C C C C C C C C C C C C H H H H H H H H H H -0.200970 -0.269686 0.022940 -0.111377 -0.649431 -0.117845 0.273430 0.350652 0.182600 -0.413829 -0.353635 -0.339790 0.179705 -0.298714 -0.338707 -0.199842 -0.202651 -0.235456 0.326213 0.231454 0.257300 0.272436 0.255596 0.369756 0.315710 0.229079 0.233186 0.231878 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 16 17 18 O O N N N N C C C C C C C C C C C C -0.200970 -0.269686 0.022940 -0.111377 0.036035 -0.117845 0.273430 0.350652 0.182600 -0.087616 -0.122181 -0.082490 0.179705 -0.026278 -0.083111 0.029237 0.030535 -0.003579 0.00000 -1.21139840e-01 -2.02616489e+00 -9.12110639e-03 4.19181026e+02 -1.66040273e+01 1.91155572e+02 -1.25366824e-01 -1.32729305e-01 6.23432571e+01 -7.4537 -6.2246 -4.5983 -0.0005 -0.0002 0.0000 20.0602 42.8944 54.5618 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 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 20.0241 42.8929 54.5588 75.1418 109.9274 155.7319 160.1124 199.4544 247.7571 273.4184 316.9485 375.9732 380.2831 389.4929 405.9801 422.6127 479.4662 504.4271 504.9080 509.6395 551.4710 570.7218 608.7071 637.8456 673.5219 686.3805 695.6661 722.2080 753.3489 758.4790 782.5355 802.9972 828.5749 852.1949 863.7025 942.6391 947.6647 961.0039 977.6091 985.8402 987.7640 1001.4738 1014.8273 1027.9668 1052.4290 1076.7461 1143.2485 1148.4295 1170.7696 1173.3196 1182.5000 1219.6236 1275.5292 1305.3964 1332.4951 1340.5313 1354.2163 1389.8146 1400.8548 1443.2214 1449.3708 1465.2189 1505.2086 1551.0197 1574.4882 1582.1889 1602.4985 1631.6722 3130.4257 3136.7550 3141.9653 3155.2522 3167.3902 3167.8293 3173.9634 3179.6847 3393.6142 3638.9103 4.2475 6.6483 6.4731 8.0935 6.1872 5.1350 6.6153 7.5739 7.4867 5.7973 5.3014 4.5686 5.3585 7.8541 2.8999 3.1885 8.4339 6.3193 3.3411 1.2264 4.7050 3.3296 6.5518 6.8969 8.4602 3.2757 2.5365 2.6749 1.3643 9.6355 1.7579 5.2316 1.4837 1.2469 6.5704 1.4308 5.2083 1.4662 1.3385 6.1786 1.3738 1.3255 2.0815 1.7820 2.1056 1.4998 2.2818 1.5076 1.0680 1.6480 3.1261 2.4393 1.8680 1.4009 5.9760 3.3552 6.9442 7.8980 5.3309 2.5514 3.9620 2.2801 3.4290 6.1408 1.4342 6.1653 6.2508 6.0556 1.0852 1.0888 1.0888 1.0929 1.0956 1.0964 1.1004 1.0908 1.0550 1.0950 0.0010 0.0072 0.0114 0.0269 0.0441 0.0734 0.0999 0.1775 0.2708 0.2553 0.3138 0.3805 0.4566 0.7020 0.2816 0.3355 1.1423 0.9474 0.5018 0.1877 0.8431 0.6390 1.4303 1.6532 2.2612 0.9092 0.7232 0.8220 0.4562 3.2660 0.6342 1.9875 0.6002 0.5335 2.8878 0.7491 2.7559 0.7978 0.7537 3.5380 0.7897 0.7833 1.2630 1.1095 1.3741 1.0245 1.7572 1.1715 0.8625 1.3367 2.5755 2.1378 1.7906 1.4065 6.2516 3.5524 7.5032 8.9884 6.1637 3.1311 4.9037 2.8841 4.5773 8.7038 2.0947 9.0933 9.4576 9.4990 6.2657 6.3116 6.3330 6.4109 6.4762 6.4825 6.5314 6.4976 7.1585 8.5428 0.2643 2.1795 0.7278 0.9137 0.2687 0.4177 3.1954 0.0033 3.2721 0.0157 4.6187 4.8709 10.4378 0.0401 0.1986 8.8137 40.6130 1.2554 3.2155 99.8461 4.5187 56.3215 0.5812 2.4845 6.8545 16.1389 47.2526 6.1910 144.6266 4.4419 50.9407 2.0204 34.7323 0.0022 2.6781 3.8850 0.6315 23.9142 0.8281 1.0159 0.0050 0.7798 10.6485 0.7629 32.0800 13.0986 11.0259 196.3756 2.9481 108.6918 255.0442 24.6885 19.6356 0.0146 66.9513 87.2911 1.4307 0.1547 13.3787 6.9368 16.6969 2.5988 51.9395 93.7533 110.3061 1.6680 3.6290 513.4863 2.2199 11.4027 10.5176 21.1902 13.4543 11.0551 35.3597 8.2427 151.8821 78.8748 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.15 0.00 0.00 0.07 0.00 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 -0.08 0.00 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