Gaussian 09 GINC-KIMIK2132 CBGUSER 000010175 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.1473999999999 0 1 AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,7,8,5,6,2,3,4,1/E:(3,4)(5,6)(7,8)(11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:30OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;s2s5;s3s5;s6;s1;s7s10;s8s10;s9;s9;s13;s14;s15s16;s1;s11;s12;s13;s14;s15;s16;s17;s2;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5577.inp" -scrdir="/scratch/" chk=000010175.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000010175 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 5 5 5 6 7 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 18 18 10 18 7 26 8 27 6 6 7 8 9 11 12 13 14 11 12 19 20 15 21 16 22 17 23 17 24 25 28 29 30 1.3611 1.4267 1.3632 0.9705 1.3633 0.9723 1.2401 1.4943 1.3773 1.3773 1.4541 1.3949 1.3949 1.3949 1.3949 1.3948 1.3949 1.0872 1.0849 1.395 1.0856 1.3949 1.0868 1.3948 1.0861 1.3949 1.0861 1.0861 1.0954 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 10 7 8 6 6 7 4 4 5 2 2 5 3 3 5 6 6 13 1 1 11 7 7 10 8 8 10 9 9 15 9 9 16 13 13 17 14 14 17 15 15 16 1 1 1 28 28 29 1 2 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 26 27 7 8 8 5 9 9 5 11 11 5 12 12 13 14 14 11 12 12 10 19 19 10 20 20 15 21 21 16 22 22 17 23 23 17 24 24 16 25 25 28 29 30 29 30 30 117.0725 110.6088 109.323 118.7106 118.717 122.5724 117.3084 120.2761 122.4155 122.2556 119.0359 118.7085 122.2564 119.0274 118.7162 120.0109 119.991 119.998 120.0028 120.0066 119.9906 120.0102 120.0423 119.9475 120.0021 117.0504 122.9475 120.0063 122.4366 117.5571 119.9938 121.4586 118.5477 119.9941 120.0342 119.9717 120.008 120.0175 119.9745 119.9998 119.9989 120.0013 111.5782 111.5822 107.1403 112.3382 106.9136 106.9212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 18 18 10 10 10 26 26 27 27 7 7 8 8 6 6 8 8 6 6 7 7 4 4 5 5 2 2 5 5 3 3 5 5 6 6 14 14 6 6 13 13 1 1 12 12 1 1 11 11 9 9 21 21 9 9 22 22 13 13 23 23 14 14 24 24 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 10 10 18 18 18 7 7 8 8 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 11 12 28 29 30 5 11 5 12 4 9 4 9 2 11 2 11 3 12 3 12 13 14 13 14 10 19 10 19 10 20 10 20 15 21 15 21 16 22 16 22 7 19 7 19 8 20 8 20 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 25 179.996 -0.0042 63.2968 -63.2853 -179.9999 2.1267 -177.8584 179.9054 -0.111 -89.9782 89.9971 90.0116 -90.0131 -0.0046 179.9806 -179.994 -0.0088 -0.0019 -179.9855 179.9875 0.0039 179.9844 -0.0055 0.0098 -179.9801 179.992 -0.0122 0.0063 -179.9979 -179.9806 0.0213 0.0035 -179.9946 -179.984 0.0038 0.0059 179.9937 179.9909 -0.0023 0.0011 -179.9922 -179.9995 0.0047 0.0008 -179.995 179.9945 -0.0075 -0.0058 179.9922 -0.0061 179.9983 -179.9945 0.0099 -0.0077 -179.9976 179.9857 -0.0042 -0.0006 -179.9937 179.995 0.0018 0.0075 -179.9993 179.9974 -0.0094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45564 LenC2= 7843 LenP2D= 25993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.70D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00590 0.01272 0.01740 0.01844 0.01891 0.02075 0.02133 0.02151 0.02155 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02162 0.02168 0.02189 0.02197 0.02213 0.02277 0.02355 0.03640 0.04314 0.09861 0.10223 0.10733 0.14766 0.15469 0.15495 0.15983 0.15989 0.16000 0.16001 0.16009 0.16025 0.16039 0.16274 0.18557 0.20744 0.21744 0.22032 0.22292 0.23425 0.23571 0.24373 0.24891 0.25083 0.25108 0.29859 0.30246 0.32176 0.34100 0.34204 0.34322 0.34739 0.35136 0.35182 0.35257 0.35271 0.35276 0.35424 0.36215 0.37343 0.39610 0.40229 0.42131 0.42333 0.42788 0.44057 0.45995 0.46418 0.46495 0.46681 0.46788 0.47376 0.48247 0.52648 0.52898 0.53593 0.54941 0.62624 0.82385 0.92426 RFO step: Lambda=-1.85311457D-06. 1 2 3 0.00184110 0.00000286 0.00000000 0.00000138 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.63618 2.77156 2.59029 1.97132 2.64852 1.87050 2.46358 2.77865 2.75741 2.70745 2.82500 2.66084 2.66160 2.68098 2.68295 2.65892 2.68930 2.06191 2.06954 2.66471 2.06813 2.66394 2.06862 2.67436 2.07046 2.67465 2.07005 2.07107 2.09180 2.09193 2.07747 2.06612 1.86044 1.93307 2.05814 2.19909 2.02523 2.07111 2.02893 2.18090 2.10785 2.05207 2.12325 2.05488 2.09142 2.13600 2.13132 2.06288 2.08341 2.01451 2.15730 2.11105 2.08603 2.09139 2.10530 2.07866 2.08985 2.11445 2.09811 2.09004 2.09485 2.10072 2.07170 2.11075 2.09730 2.09119 2.09469 2.09439 2.09289 2.09584 2.09186 2.09492 2.09636 1.94205 1.94181 1.83146 1.91935 1.91388 1.91336 3.11414 -0.00058 1.06534 -1.08150 3.13388 0.11078 -3.03519 -3.06791 0.02950 -0.27223 2.79450 2.82642 -0.39003 0.07756 -3.05948 -3.02537 0.12078 -0.10313 3.08385 2.99624 -0.09997 2.40586 -0.62168 -0.66250 2.59314 3.08230 -0.02666 -0.06371 3.11051 -3.07258 0.04625 0.02271 3.14154 -3.03646 0.08455 -0.01022 3.11079 3.06417 -0.07047 0.03342 -3.10123 -3.13580 -0.02710 -0.02031 3.08839 -3.12874 0.03594 0.04116 -3.07734 -0.01646 3.12079 -3.13741 -0.00016 -0.02986 3.12336 3.10463 -0.02534 0.02017 -3.13168 -3.11706 0.01427 0.00296 -3.12836 3.13291 0.00158 -0.00006 0.00010 -0.00038 0.00060 -0.00009 -0.00002 0.00034 0.00002 0.00028 0.00002 -0.00011 -0.00004 -0.00014 0.00011 -0.00009 0.00009 -0.00004 0.00001 -0.00004 -0.00006 -0.00001 0.00000 0.00002 0.00006 -0.00001 -0.00006 0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00011 -0.00012 0.00008 0.00021 -0.00017 -0.00004 0.00015 -0.00024 0.00009 -0.00003 0.00016 -0.00013 -0.00003 -0.00008 0.00011 0.00001 -0.00001 -0.00001 -0.00006 0.00004 0.00002 0.00007 -0.00010 0.00003 -0.00004 -0.00001 0.00005 -0.00003 0.00001 0.00002 0.00004 0.00000 -0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00003 -0.00004 -0.00004 0.00000 0.00004 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00005 -0.00005 -0.00003 0.00001 -0.00005 -0.00003 -0.00008 -0.00004 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 0.00001 0.00005 0.00030 0.00004 0.00002 0.00003 -0.00008 -0.00001 -0.00003 0.00002 0.00006 -0.00004 0.00002 -0.00003 -0.00004 0.00004 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00006 -0.00020 0.00008 -0.00005 0.00007 -0.00002 -0.00004 0.00009 -0.00001 -0.00006 0.00001 0.00005 -0.00014 0.00014 0.00000 -0.00013 0.00011 0.00002 0.00002 -0.00004 0.00002 -0.00007 -0.00005 0.00011 0.00002 0.00003 -0.00005 0.00001 -0.00003 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00004 0.00000 0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00006 0.00000 0.00002 0.00002 0.00033 0.00036 -0.00022 -0.00024 -0.00022 0.00019 0.00034 -0.00045 -0.00051 -0.00009 0.00040 -0.00005 0.00044 0.00016 0.00000 0.00012 -0.00004 0.00004 0.00010 0.00008 0.00014 -0.00011 -0.00009 -0.00059 -0.00056 -0.00022 -0.00014 -0.00006 0.00001 -0.00006 -0.00008 -0.00013 -0.00015 0.00010 0.00006 0.00008 0.00004 -0.00007 -0.00006 -0.00004 -0.00003 0.00010 0.00002 0.00007 -0.00001 -0.00001 0.00001 0.00003 0.00004 -0.00006 -0.00012 -0.00002 -0.00008 -0.00002 -0.00004 -0.00003 -0.00005 0.00000 0.00000 0.00007 0.00007 0.00004 0.00004 0.00006 0.00006 -0.00027 -0.00001 -0.00095 0.00223 -0.00041 -0.00002 0.00082 -0.00051 0.00082 0.00006 -0.00035 0.00012 -0.00026 0.00026 -0.00031 0.00008 0.00001 0.00004 0.00003 0.00000 -0.00003 0.00009 0.00004 0.00014 -0.00002 -0.00013 0.00003 0.00002 -0.00008 -0.00006 0.00006 0.00029 -0.00066 0.00061 0.00024 -0.00031 0.00002 0.00023 -0.00093 0.00063 -0.00026 0.00081 -0.00055 -0.00008 -0.00009 0.00019 -0.00054 0.00042 0.00002 0.00001 -0.00005 0.00003 0.00029 -0.00072 0.00041 -0.00008 -0.00012 0.00020 -0.00008 0.00008 0.00000 0.00007 0.00024 -0.00031 -0.00003 -0.00003 0.00006 -0.00004 0.00007 -0.00003 0.00004 0.00019 -0.00023 -0.00016 0.00004 0.00016 0.00014 -0.00001 -0.00018 0.00175 0.00216 -0.00222 -0.00232 -0.00222 -0.00190 -0.00221 -0.00334 -0.00285 0.00294 0.00162 0.00163 0.00030 -0.00051 -0.00019 0.00068 0.00100 0.00101 0.00051 -0.00028 -0.00078 -0.00365 -0.00276 -0.00239 -0.00151 -0.00038 0.00004 -0.00069 -0.00027 -0.00032 -0.00072 0.00019 -0.00021 0.00051 0.00075 -0.00037 -0.00013 -0.00046 -0.00059 0.00045 0.00031 0.00048 0.00003 0.00008 -0.00037 -0.00024 0.00017 0.00019 0.00060 0.00010 0.00024 -0.00014 -0.00001 -0.00026 -0.00033 -0.00012 -0.00018 0.00009 -0.00002 -0.00004 -0.00015 -0.00001 0.00009 0.00006 0.00016 -0.00019 -0.00001 -0.00090 0.00253 -0.00037 0.00000 0.00085 -0.00058 0.00081 0.00002 -0.00033 0.00018 -0.00031 0.00028 -0.00034 0.00004 0.00004 0.00003 0.00003 0.00003 -0.00005 0.00009 0.00004 0.00011 -0.00002 -0.00013 0.00004 0.00002 -0.00008 -0.00005 0.00005 0.00023 -0.00085 0.00069 0.00019 -0.00024 0.00000 0.00018 -0.00085 0.00062 -0.00032 0.00082 -0.00050 -0.00022 0.00004 0.00019 -0.00067 0.00053 0.00004 0.00003 -0.00008 0.00005 0.00023 -0.00076 0.00052 -0.00006 -0.00009 0.00015 -0.00007 0.00004 0.00003 0.00004 0.00024 -0.00028 -0.00006 0.00001 0.00006 -0.00001 0.00007 -0.00006 0.00005 0.00019 -0.00024 -0.00013 0.00003 0.00010 0.00015 0.00001 -0.00016 0.00208 0.00252 -0.00244 -0.00256 -0.00244 -0.00171 -0.00187 -0.00379 -0.00336 0.00285 0.00202 0.00158 0.00074 -0.00035 -0.00019 0.00080 0.00097 0.00105 0.00061 -0.00020 -0.00064 -0.00376 -0.00285 -0.00298 -0.00207 -0.00059 -0.00009 -0.00076 -0.00026 -0.00038 -0.00080 0.00006 -0.00036 0.00060 0.00080 -0.00029 -0.00009 -0.00053 -0.00066 0.00041 0.00028 0.00058 0.00005 0.00015 -0.00038 -0.00024 0.00018 0.00022 0.00064 0.00004 0.00011 -0.00016 -0.00009 -0.00028 -0.00037 -0.00014 -0.00023 0.00009 -0.00002 0.00002 -0.00009 0.00002 0.00013 0.00012 0.00022 2.63599 2.77155 2.58939 1.97385 2.64814 1.87050 2.46443 2.77806 2.75822 2.70748 2.82467 2.66102 2.66130 2.68126 2.68260 2.65895 2.68934 2.06193 2.06957 2.66474 2.06807 2.66403 2.06866 2.67448 2.07044 2.67452 2.07009 2.07109 2.09172 2.09188 2.07752 2.06635 1.85958 1.93376 2.05833 2.19885 2.02523 2.07129 2.02808 2.18151 2.10753 2.05290 2.12274 2.05466 2.09146 2.13620 2.13066 2.06341 2.08345 2.01454 2.15722 2.11110 2.08626 2.09062 2.10582 2.07860 2.08976 2.11459 2.09804 2.09009 2.09488 2.10076 2.07194 2.11046 2.09724 2.09119 2.09475 2.09438 2.09296 2.09578 2.09191 2.09512 2.09611 1.94192 1.94184 1.83156 1.91950 1.91389 1.91320 3.11622 0.00194 1.06290 -1.08406 3.13144 0.10907 -3.03706 -3.07170 0.02614 -0.26938 2.79652 2.82800 -0.38929 0.07721 -3.05966 -3.02457 0.12174 -0.10208 3.08446 2.99604 -0.10061 2.40209 -0.62453 -0.66549 2.59107 3.08171 -0.02676 -0.06446 3.11026 -3.07296 0.04546 0.02276 3.14118 -3.03585 0.08535 -0.01051 3.11070 3.06364 -0.07113 0.03383 -3.10095 -3.13522 -0.02705 -0.02016 3.08801 -3.12898 0.03612 0.04138 -3.07670 -0.01642 3.12090 -3.13757 -0.00025 -0.03013 3.12299 3.10449 -0.02557 0.02027 -3.13169 -3.11704 0.01418 0.00299 -3.12823 3.13303 0.00181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000598 0.000088 0.008658 0.001841 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.136107e-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 R30 R31 1 1 2 2 3 3 4 5 5 5 6 7 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 18 18 10 18 7 26 8 27 6 6 7 8 9 11 12 13 14 11 12 19 20 15 21 16 22 17 23 17 24 25 28 29 30 1.395 1.4666 1.3707 1.0432 1.4015 0.9898 1.3037 1.4704 1.4592 1.4327 1.4949 1.4081 1.4085 1.4187 1.4198 1.407 1.4231 1.0911 1.0952 1.4101 1.0944 1.4097 1.0947 1.4152 1.0956 1.4154 1.0954 1.096 1.1069 1.107 1.0993 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 10 7 8 6 6 7 4 4 5 2 2 5 3 3 5 6 6 13 1 1 11 7 7 10 8 8 10 9 9 15 9 9 16 13 13 17 14 14 17 15 15 16 1 1 1 28 28 29 1 2 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 26 27 7 8 8 5 9 9 5 11 11 5 12 12 13 14 14 11 12 12 10 19 19 10 20 20 15 21 21 16 22 22 17 23 23 17 24 24 16 25 25 28 29 30 29 30 30 118.3799 106.5951 110.7568 117.9227 125.9983 116.037 118.6658 116.2493 124.9562 120.7712 117.5752 121.6531 117.7358 119.8294 122.3839 122.1159 118.1941 119.3707 115.423 123.6044 120.9545 119.5207 119.8275 120.625 119.0983 119.7398 121.1488 120.2126 119.7507 120.0262 120.3624 118.6996 120.9368 120.1664 119.8163 120.0169 119.9998 119.9138 120.083 119.8546 120.0304 120.1125 111.2711 111.2573 104.9347 109.9707 109.6573 109.6276 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 18 18 10 10 10 26 26 27 27 7 7 8 8 6 6 8 8 6 6 7 7 4 4 5 5 2 2 5 5 3 3 5 5 6 6 14 14 6 6 13 13 1 1 12 12 1 1 11 11 9 9 21 21 9 9 22 22 13 13 23 23 14 14 24 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 10 10 18 18 18 7 7 8 8 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 11 12 28 29 30 5 11 5 12 4 9 4 9 2 11 2 11 3 12 3 12 13 14 13 14 10 19 10 19 10 20 10 20 15 21 15 21 16 22 16 22 7 19 7 19 8 20 8 20 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 178.427 -0.033 61.0396 -61.9655 179.5582 6.3473 -173.9035 -175.7782 1.6905 -15.5978 160.1131 161.9419 -22.3472 4.4438 -175.2951 -173.3411 6.9201 -5.9087 176.6917 171.6719 -5.7277 137.8454 -35.6198 -37.9587 148.5761 176.6028 -1.5277 -3.6503 178.2192 -176.0458 2.6502 1.301 179.997 -173.9762 4.8443 -0.5855 178.235 175.5642 -4.0376 1.9146 -177.6872 -179.668 -1.5527 -1.1636 176.9517 -179.2636 2.0594 2.3582 -176.3188 -0.9431 178.808 -179.7603 -0.0093 -1.7106 178.9555 177.8822 -1.4517 1.1559 -179.4318 -178.5946 0.8176 0.1697 -179.242 179.5025 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,7,8,5,6,2,3,4,1/E:(3,4)(5,6)(7,8)(11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:30OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;s2s5;s3s5;s6;s1;s7s10;s8s10;s9;s9;s13;s14;s15s16;s1;s11;s12;s13;s14;s15;s16;s17;s2;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.763682 0.000000 4.763796 4.799810 0.000000 6.275777 3.350972 3.351588 0.000000 4.115250 2.399865 2.399945 2.339046 0.000000 5.609529 2.827095 2.827284 1.240134 1.494279 0.000000 3.658680 1.363157 3.668069 3.177656 1.377346 2.471306 0.000000 3.658709 3.667965 1.363257 3.177976 1.377327 2.471372 2.415932 0.000000 6.506085 3.526487 3.526967 2.338965 2.583971 1.454126 3.403344 3.403543 0.000000 1.361081 3.652897 3.652965 4.941662 2.754168 4.248447 2.416102 2.416090 5.175782 0.000000 2.386742 2.376956 4.152750 4.432211 2.385119 3.750726 1.394948 2.789626 4.660371 1.394783 0.000000 2.386930 4.152772 2.376883 4.432454 2.385143 3.750766 2.789747 1.394883 4.660475 1.394947 2.415862 0.000000 6.250019 3.805455 3.805861 3.592353 2.953292 2.467614 3.574032 3.574175 1.394867 5.027812 4.594529 4.594579 0.000000 7.870103 4.535763 4.536641 2.780025 3.849117 2.467423 4.643794 4.644192 1.394932 6.527198 5.965678 5.965941 2.416013 0.000000 7.443424 4.966228 4.967089 4.753734 4.348087 3.746733 4.893499 4.893871 2.416129 6.291575 5.862573 5.862806 1.394950 2.789899 0.000000 8.847497 5.545657 5.546741 4.173765 4.999817 3.746445 5.721559 5.722048 2.415964 7.543701 6.989130 6.989466 2.789627 1.394870 2.415965 0.000000 8.660958 5.727086 5.728227 4.985490 5.200355 4.243938 5.824717 5.825228 2.789813 7.442985 6.945407 6.945758 2.415958 2.416091 1.394840 1.394879 0.000000 1.426702 6.014127 4.896521 7.031750 4.931049 6.386521 4.793290 4.103371 7.256959 2.378144 3.670727 2.708730 6.968421 8.607210 8.116275 9.560150 9.343054 0.000000 2.628797 2.612919 5.239943 5.252091 3.373941 4.624868 2.155562 3.876836 5.467094 2.154404 1.087210 3.400828 5.345766 6.728732 6.530759 7.703777 7.618143 4.046273 0.000000 2.679114 5.236726 2.559721 5.217630 3.351025 4.591645 3.873572 2.121085 5.431800 2.183784 3.417848 1.084862 5.315766 6.689762 6.500662 7.664961 7.583244 2.392046 4.323471 0.000000 5.316922 3.548545 3.548626 3.959962 2.613761 2.726117 3.074507 3.074462 2.179147 4.174967 3.843277 3.843183 1.085628 3.415576 2.127368 3.874546 3.382672 6.029951 4.589236 4.566120 0.000000 8.313069 4.837515 4.838499 2.507410 4.200600 2.709453 5.009148 5.009609 2.170120 6.952541 6.370781 6.371111 3.410523 1.086825 3.876470 2.139110 3.390961 9.051946 7.130714 7.090298 4.333216 0.000000 7.555060 5.519939 5.520716 5.709549 4.971118 4.620088 5.393333 5.393659 3.400549 6.528763 6.173411 6.173611 2.154544 3.875982 1.086083 3.399999 2.153781 8.179020 6.770930 6.745661 2.440901 4.962528 0.000000 9.887290 6.426632 6.427874 4.836421 5.962133 4.619695 6.687319 6.687889 3.400373 8.569349 7.991210 7.991622 3.875758 2.154335 3.400056 1.086132 2.153886 10.596564 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5.971820 4.674100 7.180573 6.413827 3.446214 8.720125 8.452693 7.810192 3.923921 2.174257 3.443107 1.095426 2.181176 10.685141 9.347874 8.299720 5.018263 2.518877 4.349275 0.000000 10.137262 8.179531 5.587196 6.051484 6.432930 5.421901 7.763298 6.523285 3.931209 8.851699 8.849367 7.787219 3.441095 3.439919 2.180917 2.181935 1.095962 10.507692 9.821827 8.075891 4.344700 4.353319 2.511831 2.514294 0.000000 5.574143 1.043179 4.762623 1.532347 2.431665 2.252895 1.945222 3.838541 3.653792 4.373053 3.228500 4.627175 4.643272 4.346536 5.929632 5.706685 6.382788 6.826228 3.607488 5.699777 4.642924 4.079586 6.760376 6.412557 7.459324 0.000000 4.875986 5.661029 0.989825 5.180023 3.264658 3.934607 4.426884 1.981757 3.854678 3.883903 4.673960 2.470953 3.596908 4.841378 4.411283 5.458062 5.275241 4.838077 5.746090 2.269462 3.285327 5.417959 4.728836 6.372254 6.093676 5.650845 0.000000 2.134077 6.383032 4.934967 7.561616 5.209654 6.609426 5.129298 4.209329 7.252514 2.784207 4.098881 2.867172 6.908914 8.574646 7.970274 9.442194 9.176307 1.106932 4.560827 2.376195 6.006124 9.031764 8.004697 10.463435 10.035101 7.065147 4.540175 0.000000 2.133961 6.344953 4.924976 7.528140 5.240301 6.660083 5.119959 4.228958 7.430186 2.790483 4.087368 2.880113 7.373071 8.612425 8.494154 9.577988 9.528271 1.107004 4.527275 2.367034 6.655610 8.899982 8.709170 10.511603 10.431856 7.007831 4.492295 1.813226 0.000000 2.047117 6.788032 6.259503 8.377517 6.146275 7.613002 5.702270 5.353126 8.490097 3.326375 4.415107 3.951824 8.356432 9.772012 9.520138 10.775613 10.665372 1.099349 4.502041 3.664654 7.503063 10.075197 9.653537 11.761002 11.581780 7.616792 5.929033 1.803493 1.803222 0.000000 0.8738734 0.2364472 0.1955907 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45564 LenC2= 7782 LenP2D= 25621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.30D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -840.180060165839 -840.283024337849 -0.102964172011 -840.372358337419 -0.089333999570 -839.739854840163 0.632503497256 -840.416715631797 -0.676860791634 -840.475904248981 -0.059188617184 -840.478218707361 -0.002314458380 -840.478514359742 -0.000295652381 -840.478546321453 -0.000031961712 -840.478550308359 -0.000003986906 -840.478571018893 -0.000020710534 -840.478571101071 -0.000000082178 -840.478571177585 -0.000000076514 -840.478571274492 -0.000000096907 -840.478571289194 -0.000000014702 -840.478571289706 -0.000000000513 -840.478571289711 -0.000000000005 -840.478571289707 0.000000000005 -840.478571290 18 8.378798153091e+02 -4.485140245691e+03 1.546214154242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078279. IVT= 146314 IEndB= 146314 NGot= 4160749568 MDV= 3941978750 LenX= 3941978750 LenY= 3941936693 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29127663e-02 -1.93472411e+00 -2.64681940e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.019283017 0.015204456 -0.022883761 0.002988492 0.016506670 -0.018672743 -0.028971442 -0.002113727 0.014041194 -0.008549530 0.032937737 0.036029887 -0.045743378 -0.010748830 0.011950347 0.011878826 -0.005414482 -0.000308076 0.030495636 -0.008633249 -0.005064665 0.028802615 0.002048870 -0.013550481 0.007716956 -0.004380875 -0.005625879 -0.012775714 -0.004768323 0.010390273 0.010724447 0.014902431 -0.018403669 -0.001308587 -0.010688470 0.010491648 0.002893242 -0.011180590 -0.014224911 -0.017821810 0.005866269 0.007907526 0.002112530 -0.006898688 -0.008162339 -0.007293547 0.004876098 0.006285051 -0.009607767 -0.006759531 -0.007062199 0.018456522 -0.007741163 -0.001960351 0.001934269 0.002376530 -0.002638234 0.006399468 -0.004296275 0.001041922 0.008289335 0.001886477 0.001686236 0.005077438 0.003839973 0.004532378 0.000843344 -0.003976039 -0.004840921 -0.005725994 0.001394583 0.002200727 -0.005359250 -0.002930584 -0.003060395 -0.017059697 0.006192088 0.005438710 0.006296801 -0.011373671 0.007162558 -0.005158623 -0.007194497 0.002900006 -0.002337380 -0.001960306 0.008726093 0.003519778 0.003027116 -0.004325932 0.045743378 0.012399645 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -840.520644299729 -840.520671975081 -0.000027675352 -840.520659128410 0.000012846671 -840.520677055883 -0.000017927473 -840.520677812100 -0.000000756217 -840.520677833316 -0.000000021216 -840.520677838806 -0.000000005490 -840.520677839012 -0.000000000206 -840.520677839037 -0.000000000025 -840.520677839023 0.000000000014 -840.520677839 10 8.365374901480e+02 -4.438406458932e+03 1.523778962654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078279. IVT= 146314 IEndB= 146314 NGot= 4160749568 MDV= 3941978750 LenX= 3941978750 LenY= 3941936693 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 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 V V V -18.812437 -18.811527 -18.769891 -18.761272 -9.997046 -9.996831 -9.988253 -9.981799 -9.966425 -9.927243 -9.921283 -9.920709 -9.914489 -9.914250 -9.911409 -9.910405 -9.910075 -9.901282 -0.993843 -0.988106 -0.972935 -0.937795 -0.787776 -0.781437 -0.716896 -0.693574 -0.683915 -0.679699 -0.658109 -0.594253 -0.579465 -0.565214 -0.548445 -0.524658 -0.504899 -0.487303 -0.475134 -0.457818 -0.448062 -0.430068 -0.428439 -0.411785 -0.402214 -0.395218 -0.386487 -0.378092 -0.376608 -0.373999 -0.363245 -0.355296 -0.340500 -0.334419 -0.323361 -0.317062 -0.310982 -0.305701 -0.298592 -0.296219 -0.251155 -0.232757 -0.228517 -0.214799 -0.210359 -0.198410 -0.102911 -0.043281 -0.039421 -0.032756 0.004309 0.013181 0.029511 0.071622 0.079810 0.090568 0.097084 0.110681 0.115629 0.127975 0.137167 0.143037 0.151963 0.153804 0.155859 0.159608 0.168327 0.181437 0.193779 0.201485 0.205281 0.210549 0.214458 0.217869 0.226173 0.241723 0.254679 0.261890 0.268874 0.273486 0.277612 0.283302 0.294948 0.300571 0.304604 0.319343 0.329349 0.331417 0.344758 0.347442 0.356323 0.360309 0.363304 0.371654 0.381635 0.383830 0.387188 0.392753 0.399875 0.404510 0.407179 0.409972 0.421263 0.430281 0.430904 0.442389 0.453466 0.466687 0.475618 0.488291 0.499807 0.508629 0.520697 0.534503 0.544263 0.564411 0.578019 0.587934 0.599021 0.620537 0.625529 0.643119 0.651809 0.661659 0.695148 0.709764 0.720980 0.724992 0.737746 0.762993 0.783152 0.785883 0.805102 0.830644 0.841031 0.844127 0.873638 0.911866 0.916352 0.932655 0.939824 0.947747 0.964738 0.991484 1.019705 1.030094 1.036875 1.048691 1.056816 1.062251 1.072334 1.088313 1.118567 1.121616 1.140871 1.161124 1.185576 1.202960 1.211857 1.259551 1.284582 1.337624 1.400224 1.488886 1.650114 1.703582 1.773018 1.803634 22.233794 22.410969 22.495755 22.509096 22.545450 22.552497 22.567690 22.599099 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0.05008 0.01150 -0.19414 0.42104 -0.06911 0.62242 1.15345 0.15516 -0.96974 -0.07706 0.02627 0.15652 -0.21749 -0.09375 -0.03060 0.19726 0.82258 -0.64049 -0.50102 0.29039 1.13279 0.13239 -0.05191 1.63747 -0.51718 0.09631 -0.16175 -0.41104 1.44565 -0.03287 1.26230 -0.04679 0.40177 -0.03665 0.38260 0.00430 0.03893 -0.15840 0.11681 -0.34390 -0.03753 -0.00411 -0.12428 0.01898 -0.01960 -0.01645 0.00392 -0.00618 0.02535 0.02018 -0.05757 0.03712 0.05754 -0.01583 -0.00010 -0.00874 0.00886 0.00801 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|29 H 1S|2S|30 H 1S|2S 1.13234 0.85935 0.94726 0.90017 1.04164 1.09999 1.28679 0.24648 0.27228 0.46250 1.13230 0.85942 0.94809 0.89959 1.16128 1.05724 1.23694 0.31616 0.29629 0.48940 1.13232 0.85940 0.94959 0.90378 1.17156 1.02751 1.25423 0.40338 0.24669 0.47867 1.13248 0.85925 0.96016 0.90529 1.30560 1.04276 1.03390 0.46823 0.22181 0.40678 1.17417 0.81396 0.73285 0.48170 0.89068 0.88352 0.88526 -0.05258 -0.07662 0.26212 1.17459 0.81368 0.78423 0.40967 0.93769 0.85030 0.68573 0.00259 0.02554 0.19869 1.17449 0.81386 0.77431 0.34225 0.94484 0.79832 0.77087 -0.02954 0.02507 0.18484 1.17447 0.81373 0.77014 0.38946 0.88262 0.84247 0.78987 -0.01461 -0.05699 0.15304 1.17435 0.81387 0.75644 0.44054 0.89237 0.88051 0.83542 -0.10954 -0.09064 0.04467 1.17450 0.81395 0.78109 0.30840 0.76692 0.95106 0.79974 -0.03381 -0.12214 0.16550 1.17422 0.81410 0.73872 0.57550 0.91220 0.90951 0.84831 0.17193 0.15504 0.24700 1.17418 0.81414 0.73003 0.55455 0.88968 0.91171 0.88058 0.10547 0.21119 0.32120 1.17441 0.81396 0.75700 0.55334 0.92831 0.85041 0.82267 0.14118 0.10891 0.18840 1.17441 0.81401 0.75568 0.55854 0.89301 0.89150 0.81931 0.04707 0.17919 0.22558 1.17440 0.81415 0.75453 0.52139 0.89883 0.87822 0.83189 -0.02092 0.19266 0.19602 1.17441 0.81415 0.75398 0.53243 0.91963 0.86561 0.82271 0.13621 0.04908 0.16800 1.17444 0.81414 0.75775 0.53584 0.91603 0.87000 0.80823 0.10950 0.11339 0.13234 1.17435 0.81432 0.74886 0.68991 0.93437 0.74579 0.95594 0.20936 0.08382 0.18018 0.50572 0.21227 0.51246 0.25419 0.51659 0.23824 0.51235 0.22470 0.51603 0.25600 0.51570 0.25427 0.51582 0.25435 0.43657 0.18124 0.48220 0.15644 0.51168 0.26452 0.51165 0.26552 0.51215 0.23394 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.248779 -0.396716 -0.427128 -0.336268 0.004939 0.117298 0.200709 0.255804 0.361997 0.394772 -0.546524 -0.592713 -0.338574 -0.358288 -0.241164 -0.236205 -0.231671 -0.536897 0.282009 0.233351 0.245172 0.262954 0.227963 0.230030 0.229837 0.382192 0.361361 0.223798 0.222837 0.253906 0.00000 6.85779501e-01 -2.75380838e+00 4.42222327e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7431 -6.9995 1.1240 7.3003 -85.8437 -102.4799 -105.2012 -10.1878 1.9621 2.2551 11.9979 -4.6383 -7.3596 -10.1878 1.9621 2.2551 0.2487 -67.4990 31.6804 8.1332 -77.7316 30.9145 -6.5061 -9.0680 15.6241 -15.4935 -4710.6920 -1398.3639 -298.2218 -308.0359 -35.0829 -179.3192 22.4306 11.7391 15.2364 -1037.1930 -987.5452 -261.3276 39.4734 36.3100 -58.7595 0 -840.5206778 4.401E-9 1.608E-4 8.9201299,-3.4484306,-5.4716993,-7.5743503,1.4587637,1.6766168 C01 [X(C14H12O4)] 0.6857795 -2.7538084 0.4422223 @ -0.000148548 0.000086276 0.000063581 0.000674734 -0.000328384 -0.000072625 0.000145026 0.000048531 0.000009286 -0.000229935 0.000297983 -0.000014464 -0.000201792 -0.000090273 -0.000173142 0.000168997 -0.000532595 0.000195343 0.000232505 0.000692800 -0.000093763 0.000073478 0.000019250 0.000079437 -0.000045410 0.000238357 0.000102837 0.000027985 -0.000110944 -0.000030170 -0.000054608 -0.000126938 -0.000024928 -0.000062330 -0.000060155 0.000032131 -0.000029402 -0.000122854 -0.000123066 0.000098529 -0.000053799 -0.000115219 0.000074447 0.000046413 -0.000006235 -0.000032634 -0.000013629 0.000002024 -0.000015258 0.000047303 0.000047660 0.000071631 -0.000112188 -0.000017203 -0.000036306 0.000039612 -0.000001893 -0.000040908 0.000024885 0.000011176 -0.000011729 0.000011774 0.000003394 -0.000012513 0.000017757 0.000018320 0.000011081 0.000002356 0.000016706 -0.000007952 -0.000000965 0.000002779 -0.000019817 0.000028112 0.000017032 -0.000587210 -0.000039928 0.000108406 -0.000054632 -0.000016591 -0.000035336 -0.000010715 0.000027600 0.000015591 0.000021671 0.000007687 -0.000020792 0.000001614 -0.000027453 0.000003133 232.1473999999999 AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,7,8,5,6,2,3,4,1/E:(3,4)(5,6)(7,8)(11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:30OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;s2s5;s3s5;s6;s1;s7s10;s8s10;s9;s9;s13;s14;s15s16;s1;s11;s12;s13;s14;s15;s16;s17;s2;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000010175 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,7,8,5,6,2,3,4,1/E:(3,4)(5,6)(7,8)(11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:30OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;s2s5;s3s5;s6;s1;s7s10;s8s10;s9;s9;s13;s14;s15s16;s1;s11;s12;s13;s14;s15;s16;s17;s2;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9311.inp" -scrdir="/scratch/" chk=000010175-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 000010175 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000636 0.000158 0.017058 0.004804 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.265221e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1237.5692938164 204 480 204 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,7,8,5,6,2,3,4,1/E:(3,4)(5,6)(7,8)(11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:30OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;s2s5;s3s5;s6;s1;s7s10;s8s10;s9;s9;s13;s14;s15s16;s1;s11;s12;s13;s14;s15;s16;s17;s2;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.743743 0.000000 4.912883 4.871729 0.000000 6.392639 2.484545 4.206535 0.000000 4.260933 2.460603 2.426114 2.387616 0.000000 5.725131 2.853191 2.952328 1.303671 1.470397 0.000000 3.669402 1.370724 3.728873 2.802310 1.459156 2.510105 0.000000 3.744237 3.719738 1.401535 3.715410 1.432722 2.586736 2.452986 0.000000 6.747681 4.311841 2.917413 2.378709 2.629773 1.494924 3.898164 3.203175 0.000000 1.395008 3.664756 3.724004 5.052202 2.868216 4.335187 2.432034 2.441009 5.368462 0.000000 2.368771 2.376635 4.231043 4.209612 2.503624 3.815909 1.408056 2.832327 5.098093 1.407038 0.000000 2.483707 4.201365 2.431435 4.867527 2.489582 3.868535 2.832943 1.408459 4.590700 1.423113 2.462698 0.000000 6.787812 5.118221 2.841272 3.588722 3.189173 2.550019 4.488548 3.331313 1.418714 5.494611 5.469875 4.574860 0.000000 8.020606 5.190438 3.965931 2.841539 3.826323 2.501203 5.006369 4.434468 1.419754 6.630766 6.288422 5.842508 2.450354 0.000000 8.069410 6.477815 3.837958 4.735003 4.583232 3.834188 5.897058 4.602202 2.452451 6.815994 6.867378 5.799546 1.410103 2.824711 0.000000 9.124854 6.539903 4.718232 4.204167 5.045100 3.803778 6.300678 5.446021 2.454842 7.755684 7.534159 6.835377 2.828497 1.409696 2.449553 0.000000 9.149569 7.094121 4.667824 4.987672 5.354420 4.326301 6.678185 5.518260 2.835249 7.838799 7.786114 6.820153 2.448845 2.446573 1.415212 1.415364 0.000000 1.466645 6.077107 5.161385 7.462557 5.170527 6.626841 4.888586 4.289238 7.446105 2.458063 3.718551 2.881675 7.308734 8.720168 8.466007 9.701741 9.591588 0.000000 2.581942 2.599348 5.320905 4.845654 3.488331 4.676228 2.168290 3.923131 6.029310 2.175876 1.091113 3.452799 6.445349 7.173889 7.846686 8.455472 8.752517 4.045554 0.000000 2.771043 5.294594 2.662556 5.836858 3.473108 4.754048 3.927242 2.171049 5.260338 2.199308 3.457420 1.095155 5.066318 6.472701 6.137601 7.330119 7.187465 2.570573 4.362236 0.000000 6.002100 4.903274 2.633792 3.909912 2.925911 2.776142 4.107204 2.872400 2.179771 4.788326 4.881840 3.911185 1.094405 3.442277 2.174985 3.922841 3.440438 6.483758 5.851444 4.379687 0.000000 8.254081 5.014210 4.521653 2.578378 4.042913 2.676868 5.038458 4.828678 2.169483 6.865320 6.376310 6.208737 3.434979 1.094666 3.918870 2.184531 3.444905 9.050146 7.179648 6.914285 4.336632 0.000000 8.354733 7.212951 4.330001 5.677344 5.271721 4.718382 6.544456 5.112786 3.443767 7.196308 7.377330 6.151125 2.173750 3.920149 1.095639 3.442793 2.180505 8.626519 8.353254 6.361600 2.502515 5.014081 0.000000 10.097058 7.313021 5.660972 4.881187 5.971820 4.674100 7.180572 6.413827 3.446214 8.720124 8.452693 7.810192 3.923921 2.174257 3.443108 1.095426 2.181176 10.685140 9.347875 8.299721 5.018264 2.518877 4.349276 0.000000 10.137262 8.179531 5.587196 6.051484 6.432930 5.421901 7.763298 6.523285 3.931210 8.851699 8.849368 7.787220 3.441095 3.439920 2.180918 2.181936 1.095962 10.507692 9.821827 8.075892 4.344700 4.353319 2.511831 2.514294 0.000000 5.574144 1.043179 4.762623 1.532347 2.431665 2.252895 1.945222 3.838542 3.653792 4.373054 3.228501 4.627176 4.643273 4.346536 5.929632 5.706685 6.382788 6.826228 3.607489 5.699778 4.642925 4.079586 6.760376 6.412556 7.459324 0.000000 4.875986 5.661029 0.989825 5.180023 3.264658 3.934607 4.426884 1.981757 3.854677 3.883903 4.673961 2.470954 3.596907 4.841378 4.411282 5.458062 5.275240 4.838077 5.746090 2.269463 3.285327 5.417959 4.728836 6.372254 6.093676 5.650845 0.000000 2.134077 6.383032 4.934968 7.561616 5.209654 6.609425 5.129297 4.209328 7.252513 2.784207 4.098880 2.867171 6.908914 8.574646 7.970273 9.442194 9.176307 1.106932 4.560826 2.376194 6.006124 9.031764 8.004696 10.463435 10.035101 7.065147 4.540174 0.000000 2.133960 6.344953 4.924976 7.528140 5.240300 6.660083 5.119959 4.228957 7.430186 2.790482 4.087368 2.880113 7.373071 8.612425 8.494153 9.577989 9.528271 1.107004 4.527275 2.367034 6.655611 8.899982 8.709170 10.511603 10.431856 7.007831 4.492295 1.813225 0.000000 2.047117 6.788032 6.259503 8.377517 6.146275 7.613002 5.702271 5.353126 8.490098 3.326376 4.415108 3.951824 8.356432 9.772012 9.520137 10.775614 10.665372 1.099350 4.502041 3.664654 7.503063 10.075197 9.653537 11.761002 11.581781 7.616793 5.929034 1.803493 1.803222 0.000000 C14H12O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,7,8,5,6,2,3,4,1/E:(3,4)(5,6)(7,8)(11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:30OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;s2s5;s3s5;s6;s1;s7s10;s8s10;s9;s9;s13;s14;s15s16;s1;s11;s12;s13;s14;s15;s16;s17;s2;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8738734 0.2364472 0.1955907 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= 8778 NPrTT= 45564 LenC2= 7782 LenP2D= 25621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.30D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -840.238356018506 -840.329219478278 -0.090863459772 -840.393267531355 -0.064048053076 -839.823288964863 0.569978566492 -840.472319191591 -0.649030226728 -840.515675132146 -0.043355940555 -840.520092099058 -0.004416966912 -840.520632027755 -0.000539928697 -840.520684349352 -0.000052321597 -840.520687108519 -0.000002759168 -840.520717535136 -0.000030426617 -840.520717445796 0.000000089340 -840.520717747897 -0.000000302100 -840.520717836545 -0.000000088648 -840.520717874349 -0.000000037804 -840.520717875114 -0.000000000765 -840.520717875186 -0.000000000072 -840.520717875160 0.000000000026 -840.520717875 18 8.365372200675e+02 -4.438405859877e+03 1.523778628118e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940986. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.63D-15 1.08D-09 XBig12= 7.13D+02 1.74D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.63D-15 1.08D-09 XBig12= 1.75D+02 2.00D+00. 90 vectors produced by pass 2 Test12= 9.63D-15 1.08D-09 XBig12= 7.98D-01 7.74D-02. 90 vectors produced by pass 3 Test12= 9.63D-15 1.08D-09 XBig12= 5.55D-04 3.10D-03. 72 vectors produced by pass 4 Test12= 9.63D-15 1.08D-09 XBig12= 8.85D-08 3.01D-05. 14 vectors produced by pass 5 Test12= 9.63D-15 1.08D-09 XBig12= 1.04D-11 4.64D-07. 3 vectors produced by pass 6 Test12= 9.63D-15 1.08D-09 XBig12= 3.42D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 449 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.676 1.311 172.221 -11.037 -7.163 91.968 497.290 17.607 404.616 -40.129 -20.770 162.415 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1870S 2017-04-17T04:15:03.000+02:00 -18.81244 -18.81153 -18.76990 -18.76127 -9.99705 -9.99683 -9.98826 -9.98181 -9.96643 -9.92725 -9.92129 -9.92071 -9.91449 -9.91426 -9.91141 -9.91041 -9.91008 -9.90129 -0.99384 -0.98811 -0.97294 -0.93780 -0.78778 -0.78144 -0.71690 -0.69358 -0.68392 -0.67970 -0.65811 -0.59425 -0.57947 -0.56522 -0.54845 -0.52466 -0.50490 -0.48731 -0.47514 -0.45782 -0.44806 -0.43007 -0.42844 -0.41179 -0.40222 -0.39522 -0.38649 -0.37809 -0.37661 -0.37400 -0.36325 -0.35530 -0.34050 -0.33442 -0.32336 -0.31706 -0.31098 -0.30570 -0.29859 -0.29622 -0.25116 -0.23276 -0.22852 -0.21480 -0.21036 -0.19841 -0.10291 -0.04328 -0.03942 -0.03276 0.00431 0.01318 0.02951 0.07161 0.07981 0.09057 0.09707 0.11067 0.11563 0.12797 0.13716 0.14303 0.15196 0.15380 0.15586 0.15961 0.16832 0.18143 0.19377 0.20147 0.20526 0.21054 0.21444 0.21788 0.22614 0.24171 0.25465 0.26188 0.26886 0.27347 0.27759 0.28327 0.29493 0.30055 0.30458 0.31934 0.32935 0.33141 0.34476 0.34743 0.35633 0.36031 0.36330 0.37164 0.38158 0.38383 0.38716 0.39274 0.39986 0.40451 0.40717 0.40997 0.42125 0.43026 0.43089 0.44239 0.45345 0.46670 0.47562 0.48829 0.49980 0.50863 0.52069 0.53453 0.54426 0.56441 0.57802 0.58792 0.59902 0.62053 0.62554 0.64310 0.65181 0.66165 0.69516 0.70977 0.72098 0.72499 0.73774 0.76299 0.78315 0.78588 0.80510 0.83065 0.84104 0.84414 0.87365 0.91187 0.91634 0.93264 0.93981 0.94774 0.96474 0.99148 1.01971 1.03007 1.03687 1.04868 1.05682 1.06223 1.07232 1.08831 1.11856 1.12162 1.14087 1.16111 1.18558 1.20295 1.21185 1.25953 1.28457 1.33762 1.40022 1.48889 1.65011 1.70358 1.77302 1.80364 22.23379 22.41096 22.49575 22.50909 22.54544 22.55249 22.56768 22.59910 22.65688 22.67459 22.69537 22.71023 22.76534 22.77309 41.50033 41.53928 41.54578 41.56189 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.248794 -0.396705 -0.427090 -0.336275 0.004845 0.117287 0.200774 0.255786 0.361975 0.394896 -0.546521 -0.592853 -0.338640 -0.358318 -0.241064 -0.236203 -0.231675 -0.536868 0.282018 0.233381 0.245213 0.262958 0.227928 0.230028 0.229843 0.382200 0.361354 0.223787 0.222831 0.253901 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 O O C C C C C C C C C C C C C C -0.248794 -0.014505 -0.065736 -0.336275 0.004845 0.117287 0.200774 0.255786 0.361975 0.394896 -0.264503 -0.359471 -0.093427 -0.095360 -0.013136 -0.006175 -0.001832 0.163651 0.00000 -5.16631636e-01 -2.80196559e+00 -3.63470977e-01 2.76675678e+02 1.31080520e+00 1.72220833e+02 -1.10368138e+01 -7.16264743e+00 9.19677256e+01 -4.1971 -0.0006 -0.0004 0.0003 4.3036 8.7034 34.7934 52.7671 67.3619 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.7901 52.7065 67.3589 96.0553 123.9041 180.2078 188.9775 193.3471 233.7410 238.1042 245.3465 253.2364 306.2417 349.1412 355.1357 370.4262 405.9731 435.4323 440.7172 511.3268 533.6921 562.3914 570.6509 594.2699 613.2505 622.7253 640.7046 670.5074 690.4141 701.1355 746.6138 776.6075 796.7152 850.8365 853.6470 892.4864 928.2289 939.0019 969.4101 980.5313 990.3303 998.3747 1013.2106 1022.3514 1028.4847 1084.9330 1110.5521 1138.5849 1153.4509 1164.5903 1173.4347 1179.6978 1189.9096 1222.7541 1280.9280 1311.8786 1320.6860 1364.0180 1383.1877 1398.6811 1412.3035 1435.6971 1440.2561 1470.3132 1471.5181 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