Gaussian 09 GINC-KIMIK2065 CBGUSER 000226777 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 216.1479999999999 0 1 AuxInfo=1/0/N:16,17,15,8,11,10,13,6,9,4,5,7,12,14,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:31OOO1C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s4;s7s8;s1s9;s10s12;s2s3s7;s2;s15;s1;s6;s8;s9;s10;s11;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21487.inp" -scrdir="/scratch/" chk=000226777.chk nprocshared=4 mem=3800MB #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 000226777 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 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 1 1 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 1.0078250 1.0078250 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 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 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 R32 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 15 15 15 16 16 16 17 17 17 12 17 14 15 14 5 6 10 8 9 7 18 11 14 11 19 12 20 13 21 22 13 23 16 24 25 26 27 28 29 30 31 1.3611 1.4268 1.373 1.4322 1.2326 1.4152 1.4044 1.4044 1.4043 1.4045 1.3953 1.0889 1.3916 1.4545 1.3952 1.0881 1.395 1.0886 1.3951 1.0882 1.0864 1.3918 1.0846 1.5138 1.0956 1.0956 1.0936 1.095 1.0951 1.0949 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 12 14 5 5 6 4 4 8 4 4 7 6 6 11 5 5 11 5 5 12 4 4 13 7 7 8 1 1 9 10 10 12 2 2 3 2 2 2 16 16 24 15 15 15 26 26 27 1 1 1 29 29 30 1 2 4 4 4 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 15 6 10 10 8 9 9 7 18 18 11 14 14 11 19 19 12 20 20 13 21 21 8 22 22 9 13 13 12 23 23 3 7 7 16 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 117.0706 116.3608 119.2685 119.2726 121.459 119.2867 119.2671 121.4462 120.6783 119.2725 120.0491 120.045 120.015 119.94 120.6787 120.5096 118.8117 120.6953 120.1845 119.1202 120.6876 120.4851 118.8273 120.0428 122.3161 117.6411 119.9797 119.9854 120.0348 120.0426 116.0778 123.8796 123.1616 113.4344 123.404 109.0071 109.4112 109.4136 109.7751 109.7776 109.4412 110.9669 110.5912 110.5955 108.8651 108.8505 106.8574 107.1679 111.5668 111.5631 106.95 106.9534 112.2819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 17 17 12 12 12 15 15 14 14 14 6 6 10 10 5 5 10 10 5 5 6 6 4 4 9 9 4 4 8 8 4 4 18 18 6 6 14 14 6 6 11 11 5 5 19 19 5 5 20 20 4 4 21 21 1 1 9 9 2 2 2 24 24 24 25 25 25 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 15 12 12 17 17 17 14 14 15 15 15 5 5 5 5 6 6 6 6 10 10 10 10 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 9 13 29 30 31 3 7 16 24 25 8 9 8 9 7 18 7 18 13 21 13 21 11 19 11 19 12 20 12 20 11 14 11 14 8 22 8 22 2 3 2 3 7 22 7 22 1 13 1 13 12 23 12 23 10 23 10 23 26 27 28 26 27 28 26 27 28 -179.8921 0.0023 179.9826 63.2252 -63.258 0.0099 179.9834 179.9946 -59.9533 59.9381 -0.0138 180.0 179.9766 -0.0096 -0.0096 -179.9967 -179.9998 0.0131 0.0193 -179.9911 -179.9905 -0.0009 0.0281 -179.9912 -179.986 -0.0053 -0.019 179.9844 179.995 -0.0016 0.019 -179.9721 -179.9939 0.015 -0.0047 179.9953 179.9864 -0.0136 -179.9833 -0.0099 0.0256 179.999 -0.019 179.981 180.0 0.0 179.9327 0.0384 -0.0707 -179.965 -0.0003 179.999 -179.9901 0.0092 -179.9229 0.0779 -0.0286 179.9722 179.9933 -59.0848 59.0869 60.1662 -178.9119 -60.7402 -60.1751 60.7468 178.9185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7276 LenP2D= 23961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.87D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00583 0.01266 0.01337 0.01368 0.01585 0.01918 0.01981 0.01997 0.02002 0.02048 0.02086 0.02088 0.02090 0.02092 0.02093 0.02097 0.02164 0.02167 0.02173 0.02178 0.02183 0.02207 0.05260 0.05448 0.05704 0.05828 0.10154 0.10695 0.10806 0.13576 0.13871 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16042 0.16117 0.16436 0.21717 0.22277 0.22567 0.23172 0.23535 0.23866 0.24509 0.24776 0.25000 0.25000 0.25058 0.25233 0.28177 0.30906 0.33960 0.34172 0.34207 0.34209 0.34235 0.34241 0.34250 0.34400 0.34945 0.34976 0.35026 0.35037 0.35226 0.35315 0.35897 0.38447 0.38859 0.41273 0.41764 0.41990 0.43877 0.44621 0.45631 0.45732 0.45795 0.46524 0.46961 0.48755 0.50537 0.55225 0.89429 RFO step: Lambda=-1.74257148D-05. 1 2 3 0.00230285 0.00000576 0.00000000 0.00000497 0.00000338 0.00000338 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 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.64652 2.76601 2.64645 2.81048 2.37990 2.74768 2.69722 2.70728 2.71933 2.69255 2.64993 2.07187 2.71898 2.81329 2.62956 2.07153 2.65040 2.06897 2.63684 2.07193 2.06619 2.71415 2.06765 2.88476 2.08989 2.08989 2.08913 2.08576 2.08576 2.07862 2.09334 2.09335 2.06409 2.02196 2.08296 2.06926 2.13097 2.06732 2.08305 2.13281 2.11075 2.10038 2.07206 2.09151 2.05959 2.13209 2.11378 2.07401 2.09540 2.10403 2.10452 2.07464 2.11948 2.07460 2.08910 2.10005 2.07073 2.11240 2.02144 2.15776 2.10398 2.08656 2.09211 2.10451 2.13624 1.95613 2.19082 1.86650 1.89536 1.89537 1.96230 1.96231 1.88019 1.91445 1.93569 1.93569 1.89193 1.89194 1.89302 1.83406 1.94621 1.94619 1.91235 1.91234 1.91113 -3.14133 0.00025 3.14136 1.07094 -1.07143 -0.00041 -3.14114 3.14150 -1.02010 1.01989 0.00000 3.14158 -3.14158 0.00000 0.00001 -3.14159 3.14159 -0.00001 -0.00001 3.14159 -3.14159 0.00001 0.00000 3.14159 -3.14158 0.00001 0.00000 3.14159 3.14159 -0.00001 -0.00002 3.14159 3.14158 0.00000 0.00002 3.14159 -3.14159 -0.00002 3.14119 0.00050 -0.00039 -3.14108 -0.00001 -3.14158 3.14159 0.00002 3.14157 0.00000 -0.00001 -3.14159 0.00001 3.14158 -3.14159 -0.00002 -3.14158 0.00004 0.00000 -3.14157 3.14158 -1.05231 1.05229 1.06280 -3.13109 -1.02649 -1.06282 1.02648 3.13107 0.00072 0.00082 0.00035 0.00179 -0.00113 -0.00070 -0.00017 -0.00033 -0.00034 -0.00022 -0.00006 -0.00011 -0.00027 -0.00049 0.00005 -0.00005 -0.00010 -0.00007 0.00008 -0.00009 -0.00015 -0.00049 -0.00029 -0.00035 -0.00030 -0.00030 -0.00014 -0.00015 -0.00015 -0.00017 -0.00027 -0.00027 0.00004 -0.00032 0.00002 0.00012 -0.00015 0.00016 0.00003 -0.00019 0.00000 -0.00002 0.00002 -0.00008 0.00033 -0.00025 -0.00007 -0.00012 0.00019 -0.00002 0.00004 -0.00002 -0.00009 -0.00006 0.00014 -0.00003 -0.00005 0.00008 -0.00015 0.00017 -0.00002 -0.00003 -0.00011 0.00014 -0.00003 0.00022 -0.00019 -0.00010 -0.00012 -0.00012 0.00012 0.00012 0.00009 0.00015 0.00003 0.00003 -0.00010 -0.00010 -0.00003 -0.00030 -0.00014 -0.00013 0.00009 0.00009 0.00037 0.00000 0.00000 0.00000 0.00014 -0.00014 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00003 -0.00003 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 0.00014 0.00014 0.00015 -0.00014 -0.00015 -0.00014 0.00204 0.00323 0.00084 0.00403 -0.00055 -0.00137 -0.00108 -0.00096 -0.00017 -0.00119 -0.00057 -0.00015 -0.00032 -0.00132 -0.00156 -0.00011 -0.00062 -0.00033 -0.00120 -0.00006 -0.00023 -0.00055 -0.00094 -0.00151 -0.00051 -0.00051 0.00018 -0.00064 -0.00064 -0.00093 -0.00040 -0.00040 -0.00074 -0.00260 -0.00014 0.00031 -0.00018 0.00008 -0.00006 -0.00002 -0.00007 0.00024 -0.00016 0.00044 0.00014 -0.00058 0.00044 -0.00166 0.00122 -0.00022 0.00034 -0.00012 0.00012 -0.00147 0.00136 -0.00075 -0.00220 0.00296 -0.00023 -0.00010 0.00033 -0.00048 0.00220 -0.00172 -0.00051 0.00054 -0.00002 -0.00059 -0.00173 -0.00172 0.00155 0.00155 0.00070 0.00062 -0.00066 -0.00066 -0.00037 -0.00036 0.00145 0.00026 -0.00071 -0.00074 0.00096 0.00096 -0.00060 0.00002 -0.00004 0.00003 -0.00089 0.00095 -0.00017 0.00018 0.00000 0.00054 -0.00054 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00019 0.00017 -0.00019 0.00017 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00002 -0.00004 0.00002 0.00002 0.00004 0.00001 0.00003 0.00003 0.00001 -0.00003 -0.00005 0.00000 -0.00048 0.00047 0.00160 0.00112 0.00207 -0.00159 -0.00207 -0.00112 0.00042 0.00047 0.00064 0.00339 -0.00081 -0.00066 0.00054 0.00020 -0.00039 0.00042 0.00035 -0.00015 0.00014 -0.00040 0.00113 0.00002 0.00027 0.00010 0.00103 -0.00016 -0.00024 -0.00056 0.00000 -0.00023 -0.00061 -0.00061 -0.00049 0.00003 0.00003 0.00013 -0.00052 -0.00052 -0.00056 -0.00003 0.00006 0.00032 -0.00038 0.00057 0.00009 -0.00066 0.00004 -0.00017 0.00013 -0.00050 0.00125 -0.00075 -0.00069 -0.00002 0.00071 -0.00020 0.00023 -0.00003 -0.00044 0.00032 0.00012 0.00052 0.00056 -0.00108 -0.00078 0.00061 0.00017 0.00006 -0.00168 0.00162 0.00035 0.00029 -0.00064 -0.00148 -0.00135 -0.00139 0.00092 0.00093 0.00215 0.00042 0.00083 0.00083 -0.00058 -0.00059 -0.00099 -0.00347 -0.00046 -0.00041 0.00015 0.00015 0.00376 -0.00017 -0.00002 0.00004 0.00217 -0.00207 0.00223 -0.00227 0.00006 -0.00047 0.00059 0.00000 0.00004 -0.00001 0.00003 -0.00005 0.00001 -0.00004 0.00003 -0.00001 -0.00002 -0.00002 -0.00004 -0.00001 0.00001 -0.00005 -0.00003 -0.00001 0.00000 0.00003 0.00004 0.00011 0.00009 0.00005 0.00003 -0.00012 -0.00002 -0.00010 0.00000 0.00233 -0.00234 0.00231 -0.00236 0.00007 -0.00003 0.00005 -0.00005 0.00011 -0.00003 0.00010 -0.00004 -0.00003 -0.00004 -0.00002 -0.00002 -0.00010 -0.00009 0.00005 0.00006 0.00002 0.00009 -0.00005 0.00210 0.00216 0.00203 -0.00210 -0.00203 -0.00216 0.00246 0.00370 0.00147 0.00742 -0.00136 -0.00202 -0.00054 -0.00076 -0.00056 -0.00077 -0.00022 -0.00031 -0.00019 -0.00172 -0.00043 -0.00009 -0.00035 -0.00023 -0.00017 -0.00022 -0.00047 -0.00111 -0.00095 -0.00174 -0.00111 -0.00112 -0.00031 -0.00061 -0.00061 -0.00080 -0.00092 -0.00092 -0.00131 -0.00263 -0.00008 0.00063 -0.00056 0.00065 0.00003 -0.00068 -0.00004 0.00007 -0.00003 -0.00005 0.00139 -0.00133 -0.00025 -0.00168 0.00193 -0.00042 0.00056 -0.00015 -0.00032 -0.00115 0.00147 -0.00024 -0.00164 0.00188 -0.00101 0.00051 0.00050 -0.00042 0.00052 -0.00010 -0.00016 0.00083 -0.00067 -0.00207 -0.00307 -0.00311 0.00246 0.00247 0.00282 0.00103 0.00017 0.00017 -0.00095 -0.00095 0.00047 -0.00322 -0.00118 -0.00115 0.00110 0.00110 0.00316 -0.00014 -0.00006 0.00007 0.00128 -0.00112 0.00206 -0.00210 0.00006 0.00007 0.00005 0.00001 0.00003 -0.00001 0.00001 -0.00006 0.00001 -0.00003 0.00003 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00010 0.00008 0.00004 0.00001 -0.00010 -0.00001 -0.00008 0.00002 0.00215 -0.00216 0.00212 -0.00219 0.00006 -0.00004 0.00005 -0.00005 0.00007 -0.00001 0.00006 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00007 -0.00008 0.00002 0.00001 0.00002 -0.00039 0.00042 0.00370 0.00329 0.00410 -0.00370 -0.00411 -0.00329 2.64898 2.76970 2.64793 2.81790 2.37854 2.74565 2.69668 2.70652 2.71877 2.69178 2.64971 2.07156 2.71880 2.81157 2.62913 2.07144 2.65005 2.06874 2.63667 2.07171 2.06572 2.71304 2.06670 2.88302 2.08877 2.08877 2.08882 2.08515 2.08515 2.07783 2.09242 2.09242 2.06279 2.01933 2.08288 2.06989 2.13041 2.06797 2.08308 2.13213 2.11071 2.10045 2.07203 2.09146 2.06098 2.13075 2.11353 2.07233 2.09732 2.10361 2.10508 2.07449 2.11916 2.07345 2.09057 2.09982 2.06909 2.11428 2.02043 2.15827 2.10448 2.08614 2.09263 2.10442 2.13608 1.95695 2.19015 1.86443 1.89229 1.89226 1.96476 1.96478 1.88302 1.91548 1.93586 1.93586 1.89098 1.89099 1.89349 1.83084 1.94503 1.94504 1.91345 1.91345 1.91429 -3.14147 0.00019 3.14143 1.07222 -1.07255 0.00164 3.13995 3.14156 -1.02003 1.01994 0.00001 -3.14157 3.14159 0.00001 -0.00005 -3.14158 3.14156 0.00003 -0.00001 3.14158 3.14157 -0.00002 -0.00001 3.14158 3.14157 -0.00002 0.00000 -3.14159 -3.14158 0.00001 0.00009 -3.14152 -3.14157 0.00001 -0.00009 3.14158 3.14152 0.00000 -3.13985 -0.00167 0.00173 3.13991 0.00005 3.14157 -3.14155 -0.00003 -3.14154 -0.00001 0.00005 3.14158 0.00000 3.14158 3.14159 -0.00001 3.14154 -0.00004 0.00002 -3.14157 -3.14159 -1.05271 1.05271 1.06651 -3.12780 -1.02238 -1.06651 1.02237 3.12778 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001786 0.000244 0.008048 0.002303 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.927008e-05 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 R32 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 15 15 15 16 16 16 17 17 17 12 17 14 15 14 5 6 10 8 9 7 18 11 14 11 19 12 20 13 21 22 13 23 16 24 25 26 27 28 29 30 31 1.4005 1.4637 1.4004 1.4872 1.2594 1.454 1.4273 1.4326 1.439 1.4248 1.4023 1.0964 1.4388 1.4887 1.3915 1.0962 1.4025 1.0949 1.3954 1.0964 1.0934 1.4363 1.0942 1.5265 1.1059 1.1059 1.1055 1.1037 1.1037 1.1 1.1078 1.1078 -DE/DX = 0.0007|-DE/DX = 0.0008|-DE/DX = 0.0004|-DE/DX = 0.0018|-DE/DX = -0.0011|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 12 14 5 5 6 4 4 8 4 4 7 6 6 11 5 5 11 5 5 12 4 4 13 7 7 8 1 1 9 10 10 12 2 2 3 2 2 2 16 16 24 15 15 15 26 26 27 1 1 1 29 29 30 1 2 4 4 4 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 15 6 10 10 8 9 9 7 18 18 11 14 14 11 19 19 12 20 20 13 21 21 8 22 22 9 13 13 12 23 23 3 7 7 16 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 118.2637 115.8497 119.3446 118.5599 122.0955 118.4488 119.3502 122.201 120.9369 120.3426 118.7204 119.8347 118.0058 122.1595 121.1108 118.8319 120.0573 120.5519 120.5802 118.8679 121.4375 118.8659 119.6966 120.3242 118.6441 121.0317 115.82 123.6308 120.5492 119.5513 119.8689 120.5798 122.3974 112.0778 125.5248 106.9425 108.5961 108.5967 112.4317 112.4319 107.7272 109.6898 110.9069 110.9067 108.3999 108.3999 108.4621 105.084 111.5096 111.5083 109.5698 109.5692 109.4999 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 17 17 12 12 12 15 15 14 14 14 6 6 10 10 5 5 10 10 5 5 6 6 4 4 9 9 4 4 8 8 4 4 18 18 6 6 14 14 6 6 11 11 5 5 19 19 5 5 20 20 4 4 21 21 1 1 9 9 2 2 2 24 24 24 25 25 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 12 12 17 17 17 14 14 15 15 15 5 5 5 5 6 6 6 6 10 10 10 10 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 9 13 29 30 31 3 7 16 24 25 8 9 8 9 7 18 7 18 13 21 13 21 11 19 11 19 12 20 12 20 11 14 11 14 8 22 8 22 2 3 2 3 7 22 7 22 1 13 1 13 12 23 12 23 10 23 10 23 26 27 28 26 27 28 26 27 -179.9848 0.0142 179.9867 61.3603 -61.3884 -0.0237 180.0258 179.9945 -58.4472 58.4356 -0.0002 -180.0007 180.0005 0.0 0.0006 -179.9998 179.9998 -0.0005 -0.0004 179.9998 180.0004 0.0006 0.0003 180.0 180.0008 0.0005 0.0002 -180.0002 -180.0003 -0.0008 -0.001 -180.0003 -180.0006 0.0001 0.001 179.9996 180.0003 -0.0011 -180.0228 0.0285 -0.0221 180.0292 -0.0007 180.0008 -180.0004 0.0011 -180.001 -0.0001 -0.0006 180.0003 0.0005 179.9992 180.0003 -0.001 180.0007 0.0021 -0.0003 -179.9989 -180.0008 -60.2931 60.2915 60.8942 -179.3981 -58.8134 -60.895 58.8127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 0 216.1479999999999 AuxInfo=1/0/N:16,17,15,8,11,10,13,6,9,4,5,7,12,14,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:31OOO1C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s4;s7s8;s1s9;s10s12;s2s3s7;s2;s15;s1;s6;s8;s9;s10;s11;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.636501 0.000000 8.407303 2.292591 0.000000 4.169739 4.796331 4.239884 0.000000 3.673126 4.970748 5.047897 1.415172 0.000000 5.574062 3.656915 2.836733 1.404404 2.432781 0.000000 6.389734 2.364173 2.368304 2.432874 2.808410 1.395313 0.000000 4.836604 4.090630 4.778939 2.432903 1.404283 2.788735 2.413982 0.000000 2.386631 6.342666 6.426509 2.432846 1.404498 3.712064 4.212838 2.450006 0.000000 3.656711 6.072143 5.148899 1.404387 2.432818 2.450167 3.724057 3.712038 2.788502 0.000000 6.082540 2.695655 3.604205 2.808628 2.432670 2.414111 1.391630 1.395193 3.723862 4.212942 0.000000 1.361067 7.343609 7.046693 2.808673 2.432881 4.213004 5.060720 3.723763 1.394990 2.414081 4.865497 0.000000 2.383935 7.228564 6.501863 2.432815 2.808586 3.723965 4.865631 4.212801 2.413863 1.395133 5.060663 1.391810 0.000000 7.822384 1.373040 1.232582 3.761654 4.262917 2.468381 1.454507 3.744595 5.667338 4.918475 2.464283 6.481706 6.168923 0.000000 10.033317 1.432161 2.694928 6.095548 6.379643 4.848135 3.680681 5.522004 7.761490 7.297605 4.127364 8.724311 8.522134 2.383818 0.000000 10.886948 2.398954 4.184954 7.178268 7.217753 6.054027 4.753316 6.146229 8.535925 8.469913 4.812065 9.635035 9.605910 3.675513 1.513833 0.000000 1.426785 9.679194 9.172776 4.983733 4.810301 6.355247 7.356918 6.085961 3.670805 4.101601 7.242381 2.378179 2.706756 8.739415 11.036821 11.996229 0.000000 6.187849 4.035285 2.548381 2.157176 3.417795 1.088858 2.157328 3.877593 4.586698 2.681256 3.400834 4.846370 4.071222 2.686893 4.999853 6.358833 6.776343 0.000000 4.984125 4.700556 5.719041 3.425447 2.169696 3.876691 3.391536 1.088136 2.702045 4.598357 2.143340 4.091495 4.863114 4.606271 6.100013 6.492738 6.342841 4.965534 0.000000 2.614815 6.780088 7.173992 3.423721 2.166810 4.595643 4.858956 2.696714 1.088584 3.876987 4.086461 2.146860 3.394048 6.293171 8.212248 8.821088 4.032805 5.545146 2.490658 0.000000 4.524786 6.329013 5.018935 2.169557 3.425270 2.701933 4.091672 4.598281 3.876494 1.088168 4.863129 3.391794 2.143481 5.054057 7.421882 8.712432 4.709750 2.473271 5.556798 4.964874 0.000000 6.963201 2.370051 3.950731 3.894413 3.398782 3.413832 2.175659 2.129168 4.577433 5.298507 1.086437 5.812704 6.110789 2.719979 3.714613 4.086285 8.187857 4.319369 2.423651 4.748926 5.939833 0.000000 2.691101 8.158348 7.228577 3.385541 3.891381 4.559290 5.797720 5.295166 3.421308 2.110244 6.101808 2.190097 1.084608 7.027597 9.404506 10.551036 2.406411 4.709291 5.941244 4.322391 2.396693 7.163752 0.000000 10.338834 2.072306 2.668720 6.334337 6.741026 5.039127 4.011944 5.989595 8.127859 7.455301 4.618124 9.015362 8.720378 2.663993 1.095624 2.148111 11.281577 5.051977 6.629613 8.638812 7.486740 4.319039 9.553328 0.000000 10.338983 2.072322 2.668662 6.334450 6.741065 5.039332 4.012080 5.989708 8.127852 7.455461 4.618224 9.015291 8.720438 2.663912 1.095606 2.148129 11.282025 5.052229 6.629704 8.638819 7.486982 4.319092 9.553426 1.788800 0.000000 11.938439 3.356500 4.812747 8.151213 8.265652 6.964389 5.718339 7.225671 9.599507 9.404561 5.877946 10.670932 10.583931 4.521632 2.161555 1.093563 13.021681 7.160859 7.586243 9.906686 9.573460 5.177909 11.501946 2.497514 2.497599 0.000000 10.759974 2.655765 4.612960 7.218902 7.130985 6.192053 4.857428 5.988375 8.397125 8.543737 4.728349 9.548382 9.613102 3.958669 2.157958 1.095026 11.914496 6.597954 6.231993 8.605296 8.863718 3.912875 10.587022 3.062404 2.496440 1.780268 0.000000 10.759940 2.655865 4.613071 7.218909 7.131058 6.191990 4.857424 5.988377 8.397239 8.543699 4.728370 9.548554 9.613152 3.958820 2.158044 1.095068 11.914182 6.597855 6.232010 8.605397 8.863612 3.912939 10.587035 2.496456 3.062487 1.780140 1.758900 0.000000 2.038844 10.616607 10.213597 5.996161 5.680498 7.384332 8.325358 6.874693 4.425024 5.181242 8.104619 3.273085 3.786618 9.731494 11.995596 12.897528 1.094945 7.847752 6.997531 4.561993 5.804561 9.000038 3.484081 12.263154 12.263723 13.939720 12.780340 12.779907 0.000000 2.093877 9.752624 9.105696 5.029994 5.031009 6.343236 7.417961 6.344541 4.032696 4.030322 7.418490 2.718609 2.716670 8.753487 11.075902 12.092665 1.095309 6.667204 6.690538 4.512443 4.503794 8.395497 2.226516 11.214722 11.359363 13.095830 12.109641 11.976448 1.760082 0.000000 2.093822 9.754628 9.107426 5.031506 5.032554 6.344944 7.419825 6.346386 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0.81261 -0.06919 -0.08762 0.19257 1.17426 0.81404 0.74728 0.52918 0.94743 0.92128 0.79636 0.10652 0.08795 0.28234 1.17450 0.81378 0.80317 0.19047 0.90497 0.84366 0.74907 0.06883 0.10810 0.16948 1.17433 0.81424 0.74957 0.56860 0.70187 0.93149 0.98590 0.01064 0.08641 0.19910 1.17419 0.81433 0.72685 0.67171 0.91004 0.88913 0.93790 0.17981 0.15088 0.23017 1.17427 0.81430 0.74876 0.68033 0.83108 0.86399 0.97397 0.14719 0.14935 0.18168 0.51427 0.20414 0.51975 0.23616 0.51466 0.22152 0.51952 0.23473 0.51582 0.20942 0.51955 0.22352 0.51781 0.25813 0.51781 0.25812 0.51199 0.27287 0.51278 0.25887 0.51276 0.25890 0.51605 0.23030 0.51664 0.25802 0.51665 0.25803 -2.1056 -0.3619 -0.0029 2.1365 -69.3782 -98.4254 -102.0035 -15.7756 0.0128 -0.0017 20.5575 -8.4897 -12.0678 -15.7756 0.0128 -0.0017 -46.4358 -12.1794 0.0098 -27.7835 22.1226 -0.0962 4.4605 2.8090 0.0007 -0.0041 -5812.3014 -771.3732 -124.5018 -223.5347 0.4085 -4.7993 -0.0089 -0.0238 0.0001 -1448.3780 -1254.1429 -164.6704 0.0283 -0.0243 20.8534 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 0 216.1479999999999 AuxInfo=1/0/N:16,17,15,8,11,10,13,6,9,4,5,7,12,14,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:31OOO1C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s4;s7s8;s1s9;s10s12;s2s3s7;s2;s15;s1;s6;s8;s9;s10;s11;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.759248 0.000000 8.560235 2.331789 0.000000 4.249758 4.858780 4.313896 0.000000 3.698449 5.066833 5.167646 1.454007 0.000000 5.676154 3.684883 2.886835 1.427307 2.487048 0.000000 6.476339 2.396834 2.445647 2.462014 2.861497 1.402283 0.000000 4.881447 4.173596 4.898229 2.485626 1.439008 2.839058 2.455240 0.000000 2.374750 6.463659 6.561813 2.484994 1.424837 3.783362 4.286093 2.507216 0.000000 3.751605 6.157180 5.233365 1.432631 2.481591 2.502514 3.782058 3.787561 2.837343 0.000000 6.132543 2.782100 3.734906 2.851967 2.465006 2.458486 1.438823 1.391501 3.775745 4.284208 0.000000 1.400476 7.453020 7.163840 2.851069 2.455378 4.278167 5.127659 3.784137 1.402532 2.446781 4.920324 0.000000 2.500451 7.325437 6.592034 2.466719 2.856843 3.778595 4.928725 4.295353 2.465305 1.395354 5.132449 1.436269 0.000000 7.938314 1.400443 1.259388 3.805592 4.349824 2.478554 1.488727 3.829597 5.774103 4.980329 2.562580 6.572592 6.240462 0.000000 10.209499 1.487244 2.737518 6.204525 6.528792 4.921555 3.767169 5.660127 7.935295 7.424027 4.268674 8.883185 8.661199 2.447322 0.000000 11.026106 2.421871 4.231980 7.263376 7.332882 6.105213 4.806755 6.241960 8.678769 8.577956 4.903736 9.767784 9.727074 3.723852 1.526548 0.000000 1.463708 9.890797 9.423263 5.151912 4.912826 6.555626 7.536769 6.204679 3.718240 4.285197 7.377703 2.458687 2.890556 8.947649 11.303183 12.222069 0.000000 6.327518 4.026527 2.542253 2.195524 3.486596 1.096385 2.155470 3.935199 4.675827 2.755383 3.446479 4.935236 4.145265 2.651770 5.024966 6.372498 7.025316 0.000000 4.989483 4.818866 5.861464 3.476945 2.189484 3.935264 3.451427 1.096207 2.737944 4.666524 2.160083 4.133965 4.936489 4.719573 6.275065 6.628539 6.408811 5.031389 0.000000 2.558956 6.923828 7.328513 3.484864 2.194568 4.676822 4.946192 2.762403 1.094852 3.931902 4.147379 2.156042 3.450043 6.421371 8.410981 8.989063 4.020004 5.641182 2.538041 0.000000 4.652884 6.381498 5.063739 2.184302 3.473527 2.731683 4.128209 4.665910 3.933762 1.096419 4.924192 3.442994 2.159857 5.080683 7.509182 8.787160 4.942958 2.527465 5.621863 5.028299 0.000000 7.046309 2.411836 4.030043 3.945014 3.462247 3.437108 2.184941 2.168042 4.671604 5.377424 1.093383 5.902802 6.204612 2.771736 3.811647 4.140680 8.347054 4.330813 2.504233 4.865220 5.997184 0.000000 2.777599 8.290253 7.363748 3.454911 3.950993 4.660042 5.899075 5.389480 3.455869 2.159829 6.199575 2.204314 1.094154 7.138574 9.580017 10.705679 2.572559 4.842881 6.015254 4.350394 2.483437 7.278847 0.000000 10.498199 2.117540 2.678204 6.420090 6.872973 5.090426 4.082660 6.117052 8.283153 7.554407 4.750717 9.151820 8.831434 2.703627 1.105921 2.200412 11.531784 5.051072 6.795794 8.821130 7.544216 4.411599 9.702178 0.000000 10.497567 2.117548 2.677761 6.419539 6.872479 5.089940 4.082348 6.116699 8.282613 7.553773 4.750477 9.151200 8.830774 2.703553 1.105921 2.200415 11.531151 5.050562 6.795494 8.820633 7.543566 4.411558 9.701477 1.786318 0.000000 12.092314 3.392555 4.866775 8.249846 8.394732 7.030456 5.788032 7.334950 9.755284 9.525353 5.984953 10.816411 10.716516 4.581827 2.165581 1.105521 13.264881 7.188263 7.734053 10.086936 9.660405 5.244713 11.670310 2.545671 2.545678 0.000000 10.895787 2.678384 4.659041 7.302522 7.244246 6.239747 4.905712 6.081947 8.540495 8.650534 4.813042 9.681915 9.735685 4.005424 2.179702 1.103737 12.132183 6.608823 6.368887 8.775913 8.936885 3.968071 10.739384 3.114944 2.550177 1.791848 0.000000 10.896386 2.678369 4.659290 7.302996 7.244702 6.240135 4.905962 6.082291 8.541008 8.651077 4.813268 9.682490 9.736274 4.005466 2.179701 1.103737 12.132774 6.609206 6.369196 8.776401 8.937426 3.968104 10.740007 2.550177 3.114945 1.791849 1.791101 0.000000 2.047026 10.775405 10.432506 6.131637 5.730734 7.551072 8.458151 6.927109 4.421329 5.352170 8.176033 3.330586 3.963165 9.897553 12.212349 13.063387 1.099960 8.074482 6.985660 4.481025 6.039736 9.092898 3.666598 12.469345 12.468739 14.124197 12.934905 12.935478 0.000000 2.135079 9.983949 9.368867 5.206221 5.149604 6.556494 7.615900 6.486027 4.093686 4.211897 7.578347 2.789507 2.879374 8.977335 11.360759 12.341361 1.107750 6.928150 6.783613 4.522987 4.736672 8.577775 2.370527 11.483445 11.622675 13.362126 12.349964 12.218660 1.803689 0.000000 2.135064 9.984248 9.369138 5.206543 5.149924 6.556838 7.616269 6.486367 4.093941 4.212159 7.578712 2.789685 2.879558 8.977714 11.360973 12.341505 1.107752 6.928480 6.783935 4.523210 4.736909 8.578149 2.370557 11.623529 11.483015 13.362230 12.218204 12.350697 1.803683 1.809270 0.000000 1.7839385 0.1719664 0.1573228 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= 189 189 189 189 189 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7216 LenP2D= 23679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.39D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 189 189 189 189 189 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -766.279037670180 -766.290406988773 -0.011369318593 -766.456119394677 -0.165712405904 -765.992331451032 0.463787943645 -766.533224042463 -0.540892591430 -766.569839162811 -0.036615120348 -766.571820814338 -0.001981651527 -766.571878989894 -0.000058175556 -766.571886381167 -0.000007391273 -766.571888099536 -0.000001718369 -766.571930320279 -0.000042220744 -766.571930398058 -0.000000077779 -766.571930437149 -0.000000039091 -766.571930543409 -0.000000106260 -766.571930549583 -0.000000006175 -766.571930550152 -0.000000000569 -766.571930550197 -0.000000000045 -766.571930550220 -0.000000000023 -766.571930550 18 7.640452735463e+02 -4.007769921050e+03 1.367715323340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 498073600 MDV= 303860450 LenX= 303860450 LenY= 303820805 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.28420245e-01 -1.42370139e-01 -1.15690633e-03 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 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 1 1 -0.011939575 -0.030848792 0.000053512 -0.011470125 -0.022451924 0.000016295 0.015566911 0.038723071 0.000022827 0.009468979 0.013073586 -0.000021197 -0.013001229 -0.011567654 -0.000003569 0.010793977 0.007887831 0.000013800 -0.000251721 0.012789168 0.000022447 0.022443437 -0.010646564 0.000022172 -0.015539137 -0.011217800 0.000064378 -0.017641686 0.006753280 0.000034832 -0.019383001 -0.038162743 -0.000011545 0.009605513 -0.008893487 -0.000159141 0.020880541 0.039226551 0.000027991 -0.009655790 -0.004944909 -0.000061450 0.025984216 0.005187164 -0.000019826 -0.005352590 -0.008444290 -0.000026633 -0.021371872 0.000401092 -0.000012733 0.003760236 0.003893838 -0.000000962 -0.003193657 -0.004619094 -0.000000733 -0.001470690 -0.004141696 -0.000005298 0.002956431 0.004690641 -0.000006587 0.006845492 0.001704188 -0.000002376 -0.006482133 -0.000031574 0.000003536 0.000358521 0.007609634 -0.003269959 0.000361774 0.007611355 0.003281084 0.005989707 0.002591758 0.000011866 0.000496382 -0.002971917 0.005947068 0.000480834 -0.002954186 -0.005926049 -0.002052550 -0.006076194 0.000005082 0.001419768 0.007909329 -0.003804140 0.001393037 0.007920337 0.003805309 0.039226551 0.011237505 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -766.589698075388 -766.589791351514 -0.000093276126 -766.589767478930 0.000023872584 -766.589811038668 -0.000043559739 -766.589814166451 -0.000003127783 -766.589807073706 0.000007092746 -766.589807098588 -0.000000024882 -766.589807196371 -0.000000097784 -766.589807274679 -0.000000078308 -766.589807295977 -0.000000021298 -766.589807297242 -0.000000001265 -766.589807297291 -0.000000000049 -766.589807297309 -0.000000000018 -766.589807297 13 7.628435816511e+02 -3.966981205020e+03 1.348143931292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 498073600 MDV= 303860450 LenX= 303860450 LenY= 303820805 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= 19701 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 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 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13232 0.85937 0.94522 0.90001 0.95871 1.16403 1.30823 0.15050 0.36548 0.47829 1.13240 0.85928 0.94943 0.90254 0.98451 1.17361 1.25833 0.17835 0.37682 0.47192 1.13253 0.85917 0.97397 0.86041 1.29253 1.05875 1.02500 0.43613 0.23689 0.38852 1.17432 0.81383 0.75225 0.44570 0.92386 0.90808 0.78570 -0.08462 -0.31684 0.21433 1.17438 0.81383 0.75753 0.44076 0.92596 0.91396 0.75847 -0.09428 -0.32201 0.20791 1.17438 0.81386 0.75138 0.60961 0.92050 0.95825 0.72912 0.13866 0.22307 0.22448 1.17432 0.81391 0.75018 0.47107 0.89045 0.92181 0.80554 -0.06654 -0.22660 0.24011 1.17437 0.81400 0.75058 0.55393 0.91915 0.93377 0.76440 0.07312 0.17056 0.25479 1.17429 0.81400 0.74415 0.58010 0.90745 0.93689 0.79730 0.13014 0.22030 0.25348 1.17439 0.81396 0.75215 0.57362 0.91919 0.94109 0.74772 0.09419 0.16150 0.24059 1.17439 0.81398 0.75138 0.57654 0.95014 0.91725 0.73991 0.10505 0.09971 0.23066 1.17448 0.81398 0.77646 0.32539 0.78884 0.93468 0.80081 -0.06547 -0.08499 0.20235 1.17432 0.81409 0.74666 0.54101 0.94003 0.90094 0.79325 0.09553 0.07605 0.28048 1.17461 0.81382 0.80168 0.24775 0.88687 0.82947 0.73351 0.06694 0.09561 0.17794 1.17443 0.81422 0.75009 0.59586 0.67560 0.92275 0.97776 0.02305 0.08785 0.19886 1.17422 0.81436 0.72595 0.68257 0.90409 0.88035 0.93452 0.18111 0.14642 0.23152 1.17435 0.81432 0.74834 0.68787 0.79444 0.87603 0.96509 0.12810 0.16187 0.18686 0.51006 0.21109 0.51540 0.24427 0.51095 0.22501 0.51500 0.24230 0.51210 0.21804 0.51527 0.24057 0.51272 0.25960 0.51272 0.25959 0.50746 0.28143 0.50880 0.26213 0.50880 0.26213 0.51259 0.23928 0.51157 0.26574 0.51157 0.26574 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 31 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 H H -0.262152 -0.287188 -0.263896 0.383386 0.423489 -0.543314 0.225756 -0.408667 -0.558113 -0.418392 -0.359011 0.333467 -0.362370 0.171795 -0.220490 -0.675110 -0.537257 0.278849 0.240332 0.264035 0.242699 0.269860 0.244155 0.227681 0.227695 0.211111 0.229070 0.229068 0.248136 0.222689 0.222687 0.00000 -8.57119638e-01 -1.62327838e-01 -3.68656018e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1786 -0.4126 -0.0001 2.2173 -66.6851 -98.2473 -102.9253 -15.4250 0.0037 0.0005 22.6008 -8.9614 -13.6394 -15.4250 0.0037 0.0005 -52.5420 -14.5287 0.1167 -29.2737 17.8900 0.0327 5.2317 1.9557 0.0336 -0.0007 -5862.0679 -803.1643 -126.5503 -215.3514 0.0175 -6.2850 0.0155 -0.1446 -0.0053 -1489.7539 -1305.1115 -171.0471 -0.0007 -0.0432 20.2348 0 -766.5898073 8.011E-9 4.724E-4 16.8031309,-6.6625619,-10.140569,-11.4681447,0.0027772,0.0003549 C01 [X(C14H14O3)] -0.8571196 -0.1623278 -0.0000369 @ -0.000049106 -0.000947901 -0.000002421 -0.001456306 -0.000895106 -0.000029692 -0.000350966 -0.001076836 -0.000041148 -0.000371223 -0.000541847 0.000003432 0.000312763 0.000567579 0.000001531 -0.000186968 -0.000048440 -0.000004717 0.000280391 0.000400994 -0.000027378 -0.000224659 -0.000009084 0.000001780 0.000152597 -0.000070287 0.000000399 0.000285490 0.000112716 -0.000000427 0.000211309 0.000175088 -0.000006472 0.000822311 0.000831361 -0.000002870 -0.000417439 -0.000518871 0.000000838 -0.000204690 0.000841988 0.000104690 0.002624752 0.000945344 -0.000000283 -0.000376774 0.000223110 -0.000001495 -0.000924755 0.001371401 0.000004001 -0.000040589 -0.000101086 -0.000000084 -0.000138696 0.000077556 0.000000367 -0.000017232 0.000074223 -0.000000123 0.000081825 -0.000102911 0.000000343 -0.000079432 0.000144571 0.000000884 0.000295912 -0.000094651 -0.000000484 -0.000311308 -0.000280564 0.000118935 -0.000313696 -0.000281074 -0.000118997 -0.000111834 -0.000158731 0.000000091 0.000082277 0.000061435 -0.000122083 0.000082267 0.000061682 0.000122474 0.000244106 -0.000044925 0.000000078 0.000050203 -0.000359049 0.000076853 0.000049472 -0.000357684 -0.000078022 216.1479999999999 AuxInfo=1/0/N:16,17,15,8,11,10,13,6,9,4,5,7,12,14,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:31OOO1C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s4;s7s8;s1s9;s10s12;s2s3s7;s2;s15;s1;s6;s8;s9;s10;s11;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000226777 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:16,17,15,8,11,10,13,6,9,4,5,7,12,14,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:31OOO1C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s4;s7s8;s1s9;s10s12;s2s3s7;s2;s15;s1;s6;s8;s9;s10;s11;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21915.inp" -scrdir="/scratch/" chk=000226777-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226777 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 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 1 1 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 1.0078250 1.0078250 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 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 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| 0.002620 0.000472 0.006400 0.001942 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.322778e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1089.4038981918 198 464 198 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 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 0 216.1479999999999 AuxInfo=1/0/N:16,17,15,8,11,10,13,6,9,4,5,7,12,14,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:31OOO1C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s4;s7s8;s1s9;s10s12;s2s3s7;s2;s15;s1;s6;s8;s9;s10;s11;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.759248 0.000000 8.560234 2.331789 0.000000 4.249757 4.858781 4.313896 0.000000 3.698449 5.066833 5.167646 1.454008 0.000000 5.676153 3.684884 2.886835 1.427307 2.487048 0.000000 6.476339 2.396835 2.445647 2.462014 2.861496 1.402283 0.000000 4.881447 4.173596 4.898228 2.485626 1.439008 2.839058 2.455240 0.000000 2.374750 6.463659 6.561813 2.484995 1.424838 3.783362 4.286093 2.507216 0.000000 3.751604 6.157181 5.233366 1.432631 2.481591 2.502514 3.782058 3.787561 2.837344 0.000000 6.132542 2.782101 3.734906 2.851967 2.465006 2.458487 1.438824 1.391500 3.775745 4.284208 0.000000 1.400476 7.453020 7.163840 2.851068 2.455378 4.278166 5.127658 3.784136 1.402532 2.446781 4.920323 0.000000 2.500450 7.325437 6.592034 2.466718 2.856843 3.778594 4.928725 4.295353 2.465305 1.395353 5.132449 1.436269 0.000000 7.938313 1.400443 1.259388 3.805592 4.349823 2.478554 1.488727 3.829596 5.774102 4.980329 2.562580 6.572591 6.240462 0.000000 10.209498 1.487243 2.737518 6.204525 6.528791 4.921555 3.767169 5.660126 7.935294 7.424027 4.268674 8.883184 8.661198 2.447322 0.000000 11.026106 2.421870 4.231979 7.263377 7.332882 6.105213 4.806755 6.241960 8.678769 8.577956 4.903736 9.767783 9.727074 3.723852 1.526548 0.000000 1.463708 9.890798 9.423264 5.151912 4.912827 6.555626 7.536769 6.204679 3.718241 4.285198 7.377704 2.458688 2.890557 8.947649 11.303183 12.222069 0.000000 6.327518 4.026527 2.542253 2.195525 3.486596 1.096385 2.155469 3.935199 4.675828 2.755384 3.446479 4.935236 4.145265 2.651769 5.024965 6.372497 7.025317 0.000000 4.989482 4.818866 5.861464 3.476945 2.189483 3.935264 3.451427 1.096207 2.737943 4.666524 2.160083 4.133964 4.936489 4.719572 6.275065 6.628539 6.408811 5.031389 0.000000 2.558956 6.923828 7.328513 3.484864 2.194569 4.676822 4.946192 2.762403 1.094852 3.931903 4.147378 2.156042 3.450043 6.421370 8.410981 8.989063 4.020005 5.641182 2.538040 0.000000 4.652884 6.381499 5.063740 2.184301 3.473528 2.731683 4.128208 4.665910 3.933762 1.096418 4.924192 3.442993 2.159857 5.080683 7.509182 8.787160 4.942958 2.527465 5.621863 5.028299 0.000000 7.046308 2.411837 4.030043 3.945014 3.462246 3.437108 2.184941 2.168041 4.671604 5.377424 1.093383 5.902802 6.204611 2.771736 3.811647 4.140681 8.347054 4.330813 2.504233 4.865219 5.997184 0.000000 2.777598 8.290253 7.363748 3.454911 3.950993 4.660042 5.899075 5.389480 3.455869 2.159829 6.199575 2.204315 1.094154 7.138574 9.580016 10.705679 2.572559 4.842881 6.015254 4.350395 2.483437 7.278847 0.000000 10.498198 2.117540 2.678203 6.420090 6.872972 5.090426 4.082660 6.117052 8.283153 7.554406 4.750717 9.151820 8.831433 2.703627 1.105922 2.200412 11.531784 5.051072 6.795794 8.821129 7.544216 4.411599 9.702177 0.000000 10.497566 2.117548 2.677760 6.419539 6.872478 5.089940 4.082348 6.116698 8.282612 7.553773 4.750476 9.151200 8.830774 2.703553 1.105921 2.200414 11.531151 5.050561 6.795493 8.820633 7.543566 4.411557 9.701477 1.786319 0.000000 12.092313 3.392555 4.866774 8.249847 8.394731 7.030456 5.788032 7.334950 9.755284 9.525353 5.984953 10.816411 10.716516 4.581827 2.165582 1.105521 13.264882 7.188263 7.734054 10.086936 9.660405 5.244714 11.670310 2.545671 2.545678 0.000000 10.895787 2.678383 4.659040 7.302522 7.244245 6.239747 4.905712 6.081947 8.540495 8.650534 4.813042 9.681915 9.735685 4.005424 2.179702 1.103737 12.132184 6.608823 6.368887 8.775913 8.936885 3.968071 10.739384 3.114945 2.550177 1.791849 0.000000 10.896385 2.678368 4.659290 7.302997 7.244702 6.240135 4.905963 6.082290 8.541008 8.651078 4.813268 9.682490 9.736274 4.005466 2.179701 1.103737 12.132774 6.609205 6.369196 8.776401 8.937426 3.968105 10.740007 2.550177 3.114945 1.791849 1.791102 0.000000 2.047027 10.775406 10.432506 6.131636 5.730734 7.551071 8.458151 6.927109 4.421329 5.352170 8.176033 3.330586 3.963165 9.897552 12.212348 13.063387 1.099959 8.074482 6.985659 4.481025 6.039736 9.092897 3.666598 12.469344 12.468738 14.124197 12.934905 12.935478 0.000000 2.135079 9.983950 9.368867 5.206220 5.149604 6.556493 7.615900 6.486027 4.093686 4.211897 7.578347 2.789507 2.879374 8.977335 11.360758 12.341360 1.107750 6.928150 6.783612 4.522987 4.736672 8.577774 2.370527 11.483444 11.622674 13.362126 12.349964 12.218659 1.803689 0.000000 2.135064 9.984248 9.369138 5.206543 5.149924 6.556838 7.616269 6.486367 4.093941 4.212159 7.578711 2.789685 2.879559 8.977714 11.360972 12.341505 1.107751 6.928480 6.783934 4.523210 4.736909 8.578148 2.370557 11.623529 11.483014 13.362230 12.218204 12.350697 1.803683 1.809270 0.000000 C14H14O3 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 0 216.1479999999999 AuxInfo=1/0/N:16,17,15,8,11,10,13,6,9,4,5,7,12,14,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:31OOO1C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s4;s7s8;s1s9;s10s12;s2s3s7;s2;s15;s1;s6;s8;s9;s10;s11;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7839386 0.1719664 0.1573228 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= 8515 NPrTT= 43764 LenC2= 7216 LenP2D= 23679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.39D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 189 189 189 189 189 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -766.310971623261 -766.287931643646 0.023039979616 -766.462695655453 -0.174764011807 -766.494158423895 -0.031462768443 -766.582893915518 -0.088735491623 -766.588785575031 -0.005891659513 -766.589543920711 -0.000758345680 -766.589772940853 -0.000229020142 -766.589789291456 -0.000016350604 -766.589794051979 -0.000004760523 -766.589793370908 0.000000681071 -766.589794312560 -0.000000941652 -766.589794332415 -0.000000019855 -766.589794361090 -0.000000028675 -766.589794364148 -0.000000003057 -766.589794364367 -0.000000000219 -766.589794364347 0.000000000020 -766.589794364375 -0.000000000028 -766.589794364 18 7.628436571073e+02 -3.966981371079e+03 1.348144021415e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024058. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.71D-15 1.04D-09 XBig12= 9.11D+02 1.80D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.71D-15 1.04D-09 XBig12= 2.59D+02 2.94D+00. 93 vectors produced by pass 2 Test12= 8.71D-15 1.04D-09 XBig12= 1.07D+00 1.04D-01. 93 vectors produced by pass 3 Test12= 8.71D-15 1.04D-09 XBig12= 4.81D-04 2.42D-03. 70 vectors produced by pass 4 Test12= 8.71D-15 1.04D-09 XBig12= 6.76D-08 2.76D-05. 11 vectors produced by pass 5 Test12= 8.71D-15 1.04D-09 XBig12= 8.86D-12 3.86D-07. 2 vectors produced by pass 6 Test12= 8.71D-15 1.04D-09 XBig12= 1.74D-15 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 455 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.239 -4.414 156.020 -0.002 0.005 77.822 578.958 -1.085 352.216 -0.020 0.023 118.586 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1525.800S Mon Jan 8 18:41:34 2018 -18.80099 -18.79759 -18.74906 -10.01979 -9.97500 -9.95849 -9.95187 -9.92582 -9.92136 -9.92108 -9.91908 -9.91869 -9.91388 -9.91016 -9.90883 -9.90687 -9.89321 -0.99733 -0.97738 -0.91889 -0.80165 -0.75708 -0.71180 -0.70574 -0.68505 -0.66933 -0.63966 -0.59654 -0.56996 -0.55538 -0.54416 -0.51026 -0.48419 -0.47894 -0.46140 -0.43025 -0.42512 -0.42041 -0.41684 -0.40555 -0.39817 -0.38582 -0.37795 -0.37493 -0.36786 -0.35530 -0.35490 -0.34860 -0.34500 -0.32199 -0.32078 -0.30975 -0.30580 -0.29277 -0.28451 -0.27336 -0.25288 -0.24846 -0.22014 -0.21814 -0.18969 -0.08669 -0.06286 -0.01775 -0.00156 0.03679 0.06256 0.06738 0.08333 0.09108 0.09496 0.10920 0.11080 0.11634 0.12873 0.14525 0.14821 0.15396 0.15501 0.16157 0.16620 0.17573 0.17918 0.18527 0.18737 0.19191 0.20274 0.21311 0.21698 0.22395 0.23182 0.24120 0.24896 0.25262 0.26681 0.27055 0.27356 0.28168 0.28292 0.29028 0.29994 0.30397 0.30916 0.31190 0.32336 0.33670 0.34763 0.35356 0.35795 0.35980 0.36141 0.37461 0.37788 0.38404 0.38878 0.39985 0.40286 0.40979 0.42235 0.42373 0.43849 0.43860 0.44864 0.45792 0.48033 0.48329 0.49322 0.50903 0.51939 0.53667 0.54385 0.56486 0.59531 0.60234 0.62179 0.65602 0.66260 0.70738 0.72239 0.72880 0.73577 0.74109 0.76746 0.77878 0.79859 0.81812 0.83358 0.84478 0.85605 0.86853 0.87671 0.92546 0.94744 0.94902 0.97144 0.97555 0.99933 1.01079 1.02689 1.03732 1.05665 1.06431 1.06678 1.08107 1.08129 1.08727 1.09558 1.12460 1.15624 1.17843 1.21826 1.25051 1.26538 1.29404 1.35390 1.37354 1.42996 1.46318 1.67958 1.76339 1.77949 22.25108 22.44644 22.49539 22.50492 22.50773 22.55818 22.58115 22.61512 22.63138 22.68671 22.72213 22.75676 22.76408 22.79146 41.52334 41.55007 41.56554 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 31 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 H H -0.262151 -0.287184 -0.263889 0.383384 0.423494 -0.543300 0.225766 -0.408659 -0.558114 -0.418394 -0.359023 0.333479 -0.362373 0.171774 -0.220492 -0.675113 -0.537275 0.278841 0.240330 0.264031 0.242697 0.269864 0.244153 0.227682 0.227697 0.211113 0.229070 0.229068 0.248139 0.222694 0.222692 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 O O O C C C C C C C C C C C C C C -0.262151 -0.287184 -0.263889 0.383384 0.423494 -0.264459 0.225766 -0.168329 -0.294083 -0.175697 -0.089159 0.333479 -0.118220 0.171774 0.234886 -0.005863 0.156249 0.00000 -8.55238241e-01 -1.72018137e-01 -3.67910588e-05 3.20238737e+02 -4.41393055e+00 1.56019601e+02 -1.57603650e-03 5.23043792e-03 7.78221445e+01 -5.8310 -0.0010 -0.0004 0.0006 4.7255 19.5768 32.3647 53.9421 73.4640 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.3391 53.8791 73.3978 77.1781 85.5562 123.5723 166.3922 184.7667 197.0438 231.8718 243.9421 255.4237 257.0500 328.7173 342.0504 367.5461 409.3576 430.7910 478.5786 497.3163 516.4710 542.2938 553.0381 639.5951 649.2873 699.5124 727.6698 761.2472 781.8151 794.9482 799.9587 816.0335 834.2884 845.3947 902.5322 906.2730 938.8100 949.3020 970.4421 991.9538 1002.7087 1029.1863 1074.3805 1111.8106 1113.6232 1138.5191 1138.9308 1142.7320 1166.1850 1179.7505 1190.5512 1251.6939 1261.8928 1268.4142 1275.7620 1340.9612 1361.2370 1400.9587 1401.8368 1416.1404 1435.6313 1441.4137 1464.1465 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