Gaussian 09 GINC-KIMIK2031 CBGUSER 000149299 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.17119999999994 0 1 AuxInfo=1/0/N:14,12,16,15,13,11,9,10,8,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s1;s4s5;s2;s4;s3;s6;s5;s9s11;s6;s8;s10s15;s7;s8;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22617.inp" -scrdir="/scratch/" chk=000149299.chk nprocshared=4 mem=7GB #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 000149299 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 12 12 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 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 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 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 (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 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 12 13 14 14 14 15 15 16 2 4 6 3 8 5 10 7 9 7 12 11 14 17 15 18 13 19 16 20 13 21 22 23 24 25 26 27 28 16 29 30 1.4399 1.4194 1.4174 1.4195 1.4176 1.3971 1.4054 1.3973 1.4054 1.391 1.499 1.3975 1.4963 1.0893 1.3974 1.0717 1.3914 1.0885 1.3915 1.0871 1.3862 1.0872 1.0951 1.096 1.0952 1.0858 1.0985 1.0945 1.0945 1.3861 1.0865 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 2 2 4 1 1 3 2 2 5 1 1 7 3 3 7 1 1 11 4 4 5 2 2 15 4 4 13 3 3 16 6 6 13 5 5 5 22 22 23 9 9 11 6 6 6 26 26 27 8 8 16 10 10 15 1 1 1 2 2 2 3 3 3 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 4 6 6 3 8 8 5 10 10 7 9 9 7 12 12 11 14 14 5 17 17 15 18 18 13 19 19 16 20 20 13 21 21 22 23 24 23 24 24 11 25 25 26 27 28 27 28 28 16 29 29 15 30 30 119.2073 124.1166 116.6761 119.1792 124.1518 116.669 119.948 120.5779 119.474 119.9361 120.5805 119.4834 120.8689 122.4327 116.6983 122.1649 126.4351 111.4 120.8604 119.4187 119.7209 122.1707 126.5356 111.2938 121.024 120.5616 118.4144 121.0206 122.1992 116.7802 119.9808 122.1327 117.8866 110.6389 112.125 110.6378 106.7402 109.8124 106.7368 119.5738 120.1291 120.2972 112.2431 111.1861 111.1928 103.8275 103.8319 114.1361 119.9806 120.0631 119.9563 119.5812 120.1925 120.2263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D68 D69 D70 D71 D72 D73 D74 D75 D76 4 4 6 6 2 2 6 6 2 2 4 4 1 1 8 8 1 1 3 3 2 2 10 10 2 2 5 5 1 1 9 9 1 1 7 7 3 3 12 12 3 3 3 7 7 7 1 1 14 14 1 1 1 11 11 11 2 2 18 18 4 4 19 19 3 3 20 20 6 6 21 21 8 8 29 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 2 2 2 2 4 4 4 4 6 6 6 6 3 3 3 3 8 8 8 8 5 5 5 5 10 10 10 10 7 7 7 7 9 9 9 9 7 7 7 7 12 12 12 12 12 12 11 11 11 11 14 14 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 13 13 13 13 16 16 16 16 3 8 3 8 7 9 7 9 11 14 11 14 5 10 5 10 15 18 15 18 7 12 7 12 16 20 16 20 5 17 5 17 13 19 13 19 4 17 4 17 22 23 24 22 23 24 13 21 13 21 26 27 28 26 27 28 16 29 16 29 11 25 11 25 15 30 15 30 9 25 9 25 10 30 10 30 0.0046 -179.9951 179.9997 0.0 0.0047 -179.9905 -179.9907 0.014 179.9905 0.02 -0.0143 -179.9848 -0.0093 179.9907 179.9904 -0.0096 -179.9954 0.0009 0.0049 -179.9988 0.0047 179.9999 -179.9953 -0.0001 0.0002 -179.9988 -179.9998 0.0012 -0.0096 180.0 179.9857 -0.0047 -0.0001 179.9939 -179.9954 -0.0014 0.0049 179.9953 -179.9906 -0.0001 60.9568 179.9944 -60.9729 -119.0478 -0.0102 119.0225 0.0003 -179.9952 179.9749 -0.0207 179.9799 -64.2064 64.1564 0.0067 115.8204 -115.8168 0.0094 -179.9989 -179.9874 0.0043 -0.0144 -179.9968 179.9915 0.0091 0.0143 -179.9972 -179.9866 0.0018 0.0142 179.9966 -179.9901 -0.0077 -0.0189 179.9926 179.9893 0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 180 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= 7750 NPrTT= 39718 LenC2= 7275 LenP2D= 24786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.56D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00779 0.00814 0.01510 0.01583 0.01745 0.01780 0.01822 0.01942 0.01949 0.01993 0.01994 0.02056 0.02061 0.02105 0.02109 0.02147 0.02170 0.02189 0.02191 0.02199 0.02200 0.02239 0.02240 0.06747 0.07100 0.07233 0.07383 0.14073 0.15881 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16036 0.16072 0.16147 0.21934 0.22058 0.22393 0.23080 0.23714 0.24345 0.24723 0.24938 0.25055 0.25109 0.32399 0.32521 0.33158 0.33960 0.34179 0.34219 0.34243 0.34295 0.34311 0.34885 0.34985 0.35143 0.35164 0.35226 0.35304 0.35333 0.36886 0.37478 0.39429 0.39993 0.40539 0.41895 0.43325 0.44014 0.44924 0.45463 0.45810 0.46024 0.46187 0.46601 0.47380 0.48200 0.80325 RFO step: Lambda=-4.57487630D-06. 1 2 0.00100398 0.00000060 0.00000052 0.00000006 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 A54 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 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.79794 2.74431 2.74597 2.75208 2.70899 2.75253 2.70295 2.72638 2.69680 2.60804 2.86844 2.67059 2.88142 2.07373 2.65109 2.05038 2.63502 2.07157 2.64378 2.06757 2.67786 2.07169 2.09173 2.08382 2.09173 2.06969 2.08500 2.08993 2.08993 2.67872 2.07087 2.07015 2.03667 2.20655 2.03997 2.09306 2.16345 2.02668 2.11139 2.09258 2.07921 2.11193 2.12078 2.05047 2.06571 2.11628 2.10119 2.08237 2.19851 2.00230 2.14760 2.04875 2.08684 2.14413 2.10134 2.03772 2.10512 2.07070 2.10736 2.12873 2.07409 2.08036 2.14596 2.06358 2.07365 1.95178 1.92867 1.95177 1.87924 1.86965 1.87924 2.07217 2.11212 2.09890 1.91069 1.96281 1.96281 1.86796 1.86797 1.88685 2.10141 2.08304 2.09874 2.07285 2.10446 2.10587 0.00006 -3.14152 -3.14156 0.00005 0.00001 -3.14154 -3.14156 0.00008 3.14152 0.00020 -0.00010 -3.14142 -0.00008 3.14152 3.14149 -0.00009 -3.14155 0.00003 0.00006 -3.14155 0.00004 3.14159 -3.14157 -0.00001 0.00003 -3.14157 -3.14155 0.00003 -0.00006 3.14159 3.14150 -0.00004 0.00001 3.14156 -3.14154 0.00000 0.00003 3.14157 -3.14152 0.00002 1.04825 3.14144 -1.04858 -2.09338 -0.00020 2.09298 0.00005 -3.14152 3.14140 -0.00017 3.14127 -1.06789 1.06723 -0.00006 2.07396 -2.07410 0.00004 -3.14159 -3.14154 0.00002 -0.00007 3.14159 3.14157 0.00004 0.00007 -3.14158 -3.14151 0.00002 0.00003 3.14157 -3.14157 -0.00004 -0.00011 3.14155 3.14152 -0.00001 -0.00037 -0.00074 -0.00022 -0.00082 0.00017 0.00002 -0.00012 -0.00004 0.00001 -0.00012 -0.00032 -0.00033 -0.00040 0.00000 -0.00033 -0.00007 -0.00003 -0.00004 -0.00018 0.00000 -0.00010 0.00000 -0.00006 -0.00002 -0.00006 -0.00007 -0.00002 -0.00002 -0.00002 0.00005 -0.00007 -0.00004 0.00007 -0.00014 0.00006 0.00015 -0.00025 0.00011 0.00000 0.00005 -0.00005 -0.00002 0.00008 -0.00005 -0.00015 -0.00010 0.00025 0.00005 -0.00003 -0.00002 -0.00004 -0.00013 0.00017 -0.00003 -0.00023 0.00026 -0.00011 -0.00005 0.00015 -0.00003 -0.00004 0.00007 -0.00004 0.00000 0.00004 -0.00003 0.00007 -0.00004 0.00000 -0.00001 0.00001 -0.00005 0.00016 -0.00011 0.00009 0.00000 0.00000 -0.00001 -0.00001 -0.00007 -0.00013 0.00018 -0.00005 0.00003 0.00004 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00004 0.00000 0.00004 -0.00005 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 -0.00007 -0.00005 -0.00006 -0.00005 -0.00001 -0.00006 -0.00002 -0.00004 -0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00005 -0.00006 0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00004 0.00003 0.00003 -0.00006 0.00002 -0.00004 0.00002 -0.00003 0.00004 -0.00001 -0.00003 0.00012 -0.00009 0.00000 0.00004 -0.00004 -0.00002 0.00008 -0.00006 -0.00004 0.00008 -0.00004 -0.00001 0.00004 -0.00001 -0.00004 0.00006 -0.00004 0.00002 -0.00003 0.00001 0.00006 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0.00019 -0.00007 0.00051 -0.00069 0.00018 0.00013 0.00017 -0.00029 0.00008 0.00053 -0.00060 -0.00071 -0.00054 0.00125 0.00001 0.00036 -0.00037 0.00011 -0.00118 0.00106 0.00002 -0.00192 0.00190 -0.00041 -0.00059 0.00100 -0.00011 -0.00043 0.00053 0.00012 -0.00024 0.00011 -0.00029 0.00068 -0.00030 0.00022 -0.00053 0.00023 -0.00018 0.00107 -0.00088 0.00075 0.00002 -0.00001 0.00022 0.00021 -0.00119 -0.00047 0.00103 -0.00056 0.00021 0.00030 -0.00051 0.00005 0.00005 0.00008 0.00008 -0.00007 -0.00012 -0.00010 -0.00014 0.00018 -0.00013 0.00021 -0.00010 0.00001 0.00002 0.00000 0.00001 0.00000 0.00005 0.00000 0.00005 -0.00004 0.00003 -0.00005 0.00002 0.00002 0.00001 0.00003 0.00002 0.00005 -0.00001 0.00009 0.00003 -0.00003 0.00004 -0.00007 0.00000 0.00001 0.00007 -0.00005 0.00000 -0.00051 0.00003 0.00058 -0.00044 0.00010 0.00065 -0.00012 -0.00012 0.00016 0.00016 0.00024 0.00103 -0.00052 -0.00006 0.00073 -0.00082 -0.00005 0.00000 -0.00010 -0.00004 0.00013 0.00002 0.00006 -0.00005 -0.00007 -0.00001 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0.00003 -0.00005 0.00002 0.00002 0.00001 0.00003 0.00002 0.00005 -0.00001 0.00009 0.00003 -0.00003 0.00004 -0.00007 0.00000 0.00001 0.00007 -0.00005 0.00000 -0.00048 0.00003 0.00055 -0.00041 0.00010 0.00062 -0.00012 -0.00012 0.00015 0.00015 0.00024 0.00094 -0.00044 -0.00005 0.00065 -0.00073 -0.00005 0.00000 -0.00009 -0.00004 0.00013 0.00002 0.00005 -0.00005 -0.00007 -0.00001 -0.00006 0.00000 -0.00005 0.00005 -0.00005 0.00005 0.00008 0.00003 0.00003 -0.00003 2.79721 2.74240 2.74572 2.74996 2.70959 2.75284 2.70267 2.72642 2.69689 2.60767 2.86734 2.66985 2.88016 2.07377 2.65024 2.05003 2.63486 2.07142 2.64325 2.06758 2.67762 2.07171 2.09153 2.08373 2.09154 2.06946 2.08479 2.08990 2.08989 2.67887 2.07066 2.07000 2.03660 2.20668 2.03991 2.09356 2.16274 2.02688 2.11150 2.09275 2.07894 2.11199 2.12129 2.04991 2.06504 2.11576 2.10238 2.08240 2.19883 2.00195 2.14769 2.04761 2.08789 2.14412 2.09953 2.03953 2.10472 2.07015 2.10832 2.12861 2.07374 2.08084 2.14604 2.06342 2.07372 1.95148 1.92939 1.95147 1.87942 1.86918 1.87942 2.07201 2.11316 2.09802 1.91151 1.96282 1.96280 1.86808 1.86808 1.88580 2.10093 2.08409 2.09816 2.07308 2.10475 2.10536 0.00011 -3.14146 -3.14149 0.00013 -0.00006 3.14153 3.14153 -0.00006 -3.14149 0.00007 0.00010 -3.14152 -0.00008 3.14154 3.14149 -0.00008 -3.14156 0.00007 0.00006 -3.14150 0.00000 -3.14156 3.14157 0.00001 0.00005 -3.14156 -3.14152 0.00005 -0.00001 3.14158 3.14158 -0.00001 -0.00002 -3.14158 3.14157 0.00000 0.00004 -3.14154 -3.14158 0.00002 1.04777 3.14147 -1.04803 -2.09379 -0.00010 2.09359 -0.00006 3.14154 3.14156 -0.00002 3.14151 -1.06695 1.06679 -0.00011 2.07461 -2.07483 -0.00001 -3.14158 3.14155 -0.00002 0.00006 -3.14157 -3.14156 -0.00001 0.00001 -3.14159 -3.14157 0.00002 -0.00002 -3.14157 3.14156 0.00001 -0.00003 3.14157 3.14155 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000817 0.000127 0.004071 0.001004 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.290527e-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 R32 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 12 13 14 14 14 15 15 16 2 4 6 3 8 5 10 7 9 7 12 11 14 17 15 18 13 19 16 20 13 21 22 23 24 25 26 27 28 16 29 30 1.4806 1.4522 1.4531 1.4563 1.4335 1.4566 1.4303 1.4427 1.4271 1.3801 1.5179 1.4132 1.5248 1.0974 1.4029 1.085 1.3944 1.0962 1.399 1.0941 1.4171 1.0963 1.1069 1.1027 1.1069 1.0952 1.1033 1.1059 1.1059 1.4175 1.0959 1.0955 -DE/DX = -0.0004|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 A54 2 2 4 1 1 3 2 2 5 1 1 7 3 3 7 1 1 11 4 4 5 2 2 15 4 4 13 3 3 16 6 6 13 5 5 5 22 22 23 9 9 11 6 6 6 26 26 27 8 8 16 10 10 15 1 1 1 2 2 2 3 3 3 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 4 6 6 3 8 8 5 10 10 7 9 9 7 12 12 11 14 14 5 17 17 15 18 18 13 19 19 16 20 20 13 21 21 22 23 24 23 24 24 11 25 25 26 27 28 27 28 28 16 29 29 15 30 30 116.6924 126.4262 116.8814 119.9234 123.9567 116.1199 120.974 119.8957 119.1302 121.0049 121.5116 117.4836 118.3567 121.2538 120.3895 119.3113 125.9655 114.7233 123.0486 117.3845 119.5668 122.8495 120.3978 116.7527 120.6147 118.6423 120.7429 121.9675 118.8364 119.1961 122.9543 118.2344 118.8113 111.8288 110.5049 111.8285 107.6727 107.1233 107.6724 118.7267 121.0153 120.258 109.4746 112.4605 112.4606 107.026 107.0266 108.1087 120.4018 119.3495 120.2487 118.7656 120.5767 120.6577 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 4 4 6 6 2 2 6 6 2 2 4 4 1 1 8 8 1 1 3 3 2 2 10 10 2 2 5 5 1 1 9 9 1 1 7 7 3 3 12 12 3 3 3 7 7 7 1 1 14 14 1 1 1 11 11 11 2 2 18 18 4 4 19 19 3 3 20 20 6 6 21 21 8 8 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 2 2 2 2 4 4 4 4 6 6 6 6 3 3 3 3 8 8 8 8 5 5 5 5 10 10 10 10 7 7 7 7 9 9 9 9 7 7 7 7 12 12 12 12 12 12 11 11 11 11 14 14 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 13 13 13 13 16 16 16 3 8 3 8 7 9 7 9 11 14 11 14 5 10 5 10 15 18 15 18 7 12 7 12 16 20 16 20 5 17 5 17 13 19 13 19 4 17 4 17 22 23 24 22 23 24 13 21 13 21 26 27 28 26 27 28 16 29 16 29 11 25 11 25 15 30 15 30 9 25 9 25 10 30 10 0.0033 -179.9956 -179.9984 0.0028 0.0006 180.0028 180.0021 0.0043 -180.0043 0.0113 -0.006 -179.9904 -0.0048 179.9959 179.9941 -0.0051 -179.9978 0.0015 0.0033 -179.9974 0.0022 -180.0 180.0014 -0.0008 0.0015 -179.9988 -179.9977 0.002 -0.0033 179.9997 179.9945 -0.0024 0.0006 -180.002 180.0027 0.0001 0.0019 -180.0012 -179.9959 0.001 60.0606 179.9911 -60.0791 -119.9417 -0.0112 119.9187 0.0031 180.004 179.9891 -0.01 179.9815 -61.1856 61.1479 -0.0034 118.8294 -118.8371 0.0023 -179.9997 180.0029 0.0009 -0.0038 -180.0002 -180.0011 0.0024 0.0042 -179.9992 -179.9956 0.0011 0.002 -180.0015 180.001 -0.0025 -0.0061 179.9973 179.9959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.17119999999994 AuxInfo=1/0/N:14,12,16,15,13,11,9,10,8,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s1;s4s5;s2;s4;s3;s6;s5;s9s11;s6;s8;s10s15;s7;s8;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.439899 0.000000 2.466010 1.419477 0.000000 1.419387 2.466287 2.824575 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6.804946 3.290230 5.840159 7.746393 2.139017 8.412798 8.473166 8.412665 4.538697 0.000000 3.018788 3.274929 4.687627 4.352183 5.637365 2.199222 5.467586 2.827921 4.938770 5.455962 3.225055 7.093494 4.500024 1.105943 3.988358 5.195578 6.434501 1.978600 6.017916 6.521486 3.370295 7.349588 7.747686 7.563432 5.357840 1.776242 0.000000 3.018560 3.274594 4.687232 4.351968 5.637007 2.199223 5.467305 2.827654 4.938630 5.455521 3.225105 7.093098 4.499975 1.105943 3.988048 5.195156 6.434238 1.978540 6.017757 6.521026 3.370462 7.563009 7.747359 7.349135 5.357834 1.776249 1.790685 0.000000 4.733984 3.471154 3.934365 5.959626 5.390296 5.187671 6.193368 2.162422 7.230667 3.421483 6.599051 6.284146 7.511855 4.669608 1.095858 2.185250 7.272336 2.428464 8.132856 4.326923 7.142217 6.274687 7.321955 6.274979 8.578176 5.646161 4.212348 4.212127 0.000000 5.473639 3.993374 3.466157 6.240949 4.660498 6.461502 5.874172 3.442024 7.661149 2.171771 7.814914 4.947791 8.357474 6.474679 2.189300 1.095474 6.798503 4.306336 8.319844 2.490025 8.605111 4.722438 6.050411 4.722742 9.451217 7.556645 6.124313 6.123881 2.528154 0.000000 0.8342044 0.4839569 0.3074722 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= 185 185 185 185 185 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 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= 7750 NPrTT= 39718 LenC2= 7241 LenP2D= 24604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.69D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.991356097085 -617.100148189812 -0.108792092727 -617.252280764641 -0.152132574829 -617.248301901930 0.003978862711 -617.256630638443 -0.008328736513 -617.256996878524 -0.000366240081 -617.257010950578 -0.000014072054 -617.257014402914 -0.000003452335 -617.256992544278 0.000021858635 -617.256992659971 -0.000000115693 -617.256992697554 -0.000000037583 -617.256992848053 -0.000000150499 -617.256992853395 -0.000000005342 -617.256992853679 -0.000000000284 -617.256992853698 -0.000000000018 -617.256992853715 -0.000000000017 -617.256992854 16 6.150982395152e+02 -3.446773301749e+03 1.207435405571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01063404e-01 -6.34683343e-02 -1.40725491e-04 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 6 6 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 0.006980975 -0.012397079 0.000018524 0.001965125 -0.015984354 0.000000408 -0.010603465 -0.010814062 0.000001417 0.014233341 -0.002474595 0.000000480 0.026531942 0.050639145 0.000002341 0.018283276 -0.021976020 -0.000045074 -0.028858727 0.009733611 -0.000007768 -0.014670506 -0.012141715 0.000002033 0.016951711 0.005038168 -0.000012781 -0.018754704 -0.007077017 -0.000010715 0.000840014 0.001550274 0.000000324 -0.003702576 0.003118815 -0.000044280 0.008288760 0.022316540 0.000028074 0.004345825 -0.013425491 0.000047103 0.009792452 -0.008942617 -0.000013017 -0.017797619 0.012016324 0.000016209 0.001402921 0.003966112 0.000002394 0.013773712 -0.000610108 0.000007544 -0.002334875 0.006124084 0.000001002 0.000930827 0.007108454 -0.000003087 -0.000313760 -0.007003960 -0.000001172 -0.008481521 0.000439286 0.003347951 0.004094843 0.002278487 0.000002781 -0.008446059 0.000437366 -0.003304355 0.006600144 0.002478783 -0.000007977 0.007131076 0.003970586 -0.000003549 -0.010321038 -0.005761925 0.000540143 -0.010327445 -0.005760433 -0.000563081 -0.000399849 -0.006300299 -0.000000337 -0.007134800 -0.000546360 -0.000001535 0.050639145 0.010244867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -617.276303778949 -617.276384866460 -0.000081087511 -617.276371860675 0.000013005785 -617.276391230100 -0.000019369425 -617.276463183271 -0.000071953171 -617.276463253711 -0.000000070440 -617.276463375683 -0.000000121973 -617.276463420444 -0.000000044761 -617.276463435039 -0.000000014595 -617.276463435186 -0.000000000147 -617.276463435225 -0.000000000039 -617.276463435221 0.000000000003 -617.276463435 12 6.139469628299e+02 -3.408861397673e+03 1.189133243599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 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 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 -9.919877 -9.918892 -9.918378 -9.913589 -9.912713 -9.912299 -9.903608 -9.902650 -9.901662 -9.901281 -9.899362 -9.899332 -9.899101 -9.897666 -9.893164 -9.892587 -0.798002 -0.768337 -0.740099 -0.705278 -0.697424 -0.664753 -0.658301 -0.624295 -0.614105 -0.560474 -0.555188 -0.531019 -0.516948 -0.473395 -0.464478 -0.434988 -0.422176 -0.420021 -0.395759 -0.382295 -0.379988 -0.374869 -0.372930 -0.367904 -0.359156 -0.340825 -0.337670 -0.337269 -0.331676 -0.318858 -0.313508 -0.302628 -0.284462 -0.277642 -0.267162 -0.248389 -0.230467 -0.199908 -0.185759 -0.065117 -0.059389 -0.022730 -0.003877 0.034911 0.084390 0.091502 0.091892 0.104945 0.113226 0.116805 0.127204 0.132205 0.138697 0.143431 0.146744 0.152468 0.155313 0.162974 0.171826 0.173460 0.186201 0.186834 0.211150 0.220769 0.224292 0.228186 0.230879 0.242799 0.248874 0.252306 0.261681 0.270429 0.278426 0.288372 0.291349 0.296132 0.306359 0.319920 0.320446 0.327165 0.343813 0.345388 0.347110 0.352915 0.356299 0.369650 0.374556 0.377477 0.380767 0.386245 0.387846 0.395460 0.402217 0.410942 0.419419 0.422057 0.427743 0.434687 0.444892 0.445255 0.468938 0.470670 0.487442 0.504751 0.508274 0.510762 0.528130 0.541569 0.551876 0.561188 0.579250 0.590956 0.616368 0.624427 0.631177 0.640286 0.646472 0.663142 0.673890 0.715016 0.720565 0.734859 0.817551 0.830391 0.857377 0.885808 0.889348 0.913901 0.933879 0.956478 0.970831 0.983149 1.001878 1.014883 1.022751 1.042272 1.055200 1.074713 1.077027 1.104179 1.108844 1.141668 1.148976 1.185718 1.192623 1.207881 1.226043 1.244972 1.266453 1.280326 1.291845 1.380162 1.400512 1.448636 1.457658 1.502063 22.272194 22.469080 22.518018 22.572038 22.596973 22.618228 22.632714 22.636386 22.658667 22.694211 22.709400 22.713629 22.764958 22.792895 22.797004 22.816742 15.954565 15.954650 15.955913 15.953604 15.954023 15.953343 15.954908 15.955145 15.954855 15.953854 15.953792 15.953382 15.954502 15.952571 15.955163 15.955595 1.463529 1.488753 1.501779 1.538360 1.531262 1.588762 1.623906 1.471632 1.507110 1.501472 1.504110 1.442802 1.431379 1.335619 1.176040 1.248319 1.315858 1.280435 1.237937 1.287286 0.890927 1.387164 0.923469 1.274974 1.361046 1.370241 1.191171 0.961477 1.242554 1.384995 0.964986 1.457104 1.530318 1.523124 1.058623 1.118568 1.146518 1.211210 1.228795 1.408239 1.403569 1.422217 1.455930 1.554447 1.141850 1.664076 1.073164 1.177197 1.125128 1.147899 1.169098 1.121372 1.553375 1.127938 1.171955 1.144141 1.090952 1.082550 0.952635 1.272169 1.425135 1.232525 1.242509 1.377949 1.217210 1.187468 1.068516 1.382143 1.341792 1.193758 1.449338 1.764229 1.558122 1.358484 1.303267 1.309578 1.597836 1.528601 1.705455 1.324052 1.886380 1.904611 1.488713 1.438242 1.828290 1.839370 1.601866 1.887686 2.356493 1.976952 1.482363 1.488231 2.049187 1.992356 1.767209 1.792654 1.515334 2.244929 1.533613 2.438291 1.943555 1.493110 2.179811 1.501385 2.209208 1.573242 2.211964 2.224572 2.453514 1.581828 2.530886 2.262619 2.977045 1.999462 2.021690 1.585371 2.821847 3.130530 2.630206 3.392749 2.494711 2.129760 2.115725 2.426267 2.406582 2.667219 2.577904 2.974767 2.819335 2.840822 2.994432 2.949347 2.876179 2.858886 2.844848 2.962602 2.891027 2.532331 2.707259 2.542027 2.704525 2.856981 2.690270 2.702249 2.751851 2.991471 2.890700 2.872799 3.100416 2.713038 2.901002 2.749227 2.894646 2.819755 2.900402 2.890082 57.412903 57.405542 57.409173 57.406573 57.406689 57.407033 57.399104 57.406746 57.396951 57.407091 57.393816 57.404062 57.398178 57.384412 57.389336 57.384062 6.139469628299D+02 PT1095.700S 2017-07-30T19:43:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C 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 0.048215 0.221615 0.245449 0.515093 0.330961 0.398215 -0.810692 -0.337451 -0.495361 -0.413975 -0.459384 -0.865975 -0.250073 -0.909289 -0.320188 -0.261458 0.245029 0.251617 0.246249 0.253038 0.238157 0.230495 0.250273 0.230470 0.232999 0.249774 0.235977 0.236021 0.232243 0.231956 0.00000 -9.91230 -9.90361 -9.90265 -9.90166 -9.90128 -9.89936 -9.89933 -9.89910 -9.89767 -9.89316 -9.89259 -0.79800 -0.76834 -0.74010 -0.70528 -0.69742 -0.66475 -0.65830 -0.62429 -0.61410 -0.56047 -0.55519 -0.53102 -0.51695 -0.47340 -0.46448 -0.43499 -0.42218 -0.42002 -0.39576 -0.38229 -0.37999 -0.37487 -0.37293 -0.36790 -0.35916 -0.34083 -0.33767 -0.33727 -0.33168 -0.31886 -0.31351 -0.30263 -0.28446 -0.27764 -0.26716 -0.24839 -0.23047 -0.19991 -0.18576 -0.06512 -0.05939 -0.02273 -0.00388 0.03491 0.08439 0.09150 0.09189 0.10495 0.11323 0.11681 0.12720 0.13220 0.13870 0.14343 0.14674 0.15247 0.15531 0.16297 0.17183 0.17346 0.18620 0.18683 0.21115 0.22077 0.22429 0.22819 0.23088 0.24280 0.24887 0.25231 0.26168 0.27043 0.27843 0.28837 0.29135 0.29613 0.30636 0.31992 0.32045 0.32717 0.34381 0.34539 0.34711 0.35291 0.35630 0.36965 0.37456 0.37748 0.38077 0.38624 0.38785 0.39546 0.40222 0.41094 0.41942 0.42206 0.42774 0.43469 0.44489 0.44526 0.46894 0.47067 0.48744 0.50475 0.50827 0.51076 0.52813 0.54157 0.55188 0.56119 0.57925 0.59096 0.61637 0.62443 0.63118 0.64029 0.64647 0.66314 0.67389 0.71502 0.72057 0.73486 0.81755 0.83039 0.85738 0.88581 0.88935 0.91390 0.93388 0.95648 0.97083 0.98315 1.00188 1.01488 1.02275 1.04227 1.05520 1.07471 1.07703 1.10418 1.10884 1.14167 1.14898 1.18572 1.19262 1.20788 1.22604 1.24497 1.26645 1.28033 1.29184 1.38016 1.40051 1.44864 1.45766 1.50206 22.27219 22.46908 22.51802 22.57204 22.59697 22.61823 22.63271 22.63639 22.65867 22.69421 22.70940 22.71363 22.76496 22.79289 22.79700 22.81674 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 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 -9.91988 -9.91889 -9.91838 -9.91359 -9.91271 -9.91230 -9.90361 -9.90265 -9.90166 -9.90128 -9.89936 -9.89933 -9.89910 -9.89767 -9.89316 -9.89259 -0.79800 -0.76834 -0.74010 -0.70528 -0.69742 -0.66475 -0.65830 -0.62429 -0.61410 -0.56047 -0.55519 -0.53102 -0.51695 -0.47340 -0.46448 -0.43499 -0.42218 -0.42002 -0.39576 -0.38229 -0.37999 -0.37487 -0.37293 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.17435 0.81375 0.74368 0.54747 0.90043 0.90580 0.78625 -0.08650 -0.09215 0.22037 1.17437 0.81374 0.74849 0.49811 0.90281 0.91613 0.77094 -0.13414 -0.12773 0.22117 1.17435 0.81377 0.74911 0.50292 0.91781 0.91067 0.77433 -0.15825 -0.13423 0.21493 1.17435 0.81379 0.75467 0.43982 0.92649 0.91389 0.76511 -0.06850 -0.38863 0.21038 1.17438 0.81381 0.75267 0.41187 0.92741 0.89683 0.75775 -0.01605 -0.25183 0.20939 1.17441 0.81387 0.75350 0.41337 0.91444 0.89223 0.75779 -0.17113 -0.13192 0.20686 1.17435 0.81387 0.74779 0.59463 0.92997 0.92402 0.77026 0.30998 0.24461 0.26395 1.17435 0.81393 0.75221 0.55253 0.93820 0.93078 0.75354 0.06726 0.11095 0.26039 1.17436 0.81399 0.75128 0.56624 0.91632 0.93999 0.76404 0.09262 0.20138 0.25580 1.17436 0.81397 0.74980 0.57517 0.92088 0.93951 0.75878 0.09896 0.10551 0.26281 1.17440 0.81401 0.75361 0.54200 0.91880 0.92459 0.76646 0.10661 0.16978 0.26110 1.17418 0.81427 0.72129 0.74222 0.91584 0.89479 0.92292 0.23453 0.21363 0.22122 1.17439 0.81410 0.75316 0.53304 0.94154 0.91892 0.75317 0.13741 -0.00986 0.24393 1.17420 0.81421 0.72207 0.75846 0.94041 0.86901 0.91980 0.29150 0.16246 0.22673 1.17439 0.81409 0.75208 0.53821 0.92130 0.93352 0.75562 0.01944 0.13310 0.24898 1.17440 0.81410 0.75234 0.54988 0.93796 0.92048 0.75233 0.13893 -0.01677 0.24447 0.51739 0.24690 0.52301 0.23460 0.51748 0.23789 0.51912 0.23262 0.51770 0.25813 0.50791 0.26052 0.51297 0.24396 0.50791 0.26052 0.51643 0.25389 0.51383 0.24955 0.50926 0.25572 0.50925 0.25571 0.51672 0.25796 0.51645 0.25574 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 C C 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 0.086566 0.216119 0.234595 0.458616 0.323765 0.376556 -0.773423 -0.354168 -0.476031 -0.399735 -0.431358 -0.854891 -0.259807 -0.878822 -0.290729 -0.268105 0.235710 0.242387 0.244634 0.248259 0.224171 0.231568 0.243061 0.231577 0.229675 0.236617 0.235022 0.235036 0.225320 0.227815 0.00000 -8.60410312e-02 -1.87596661e-02 -9.48158367e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2187 -0.0477 -0.0002 0.2238 -82.4518 -80.7648 -101.0122 -1.7572 0.0000 -0.0005 5.6244 7.3115 -12.9359 -1.7572 0.0000 -0.0005 1.4354 2.8237 0.0041 1.4540 0.8613 -0.0036 -1.1841 1.0858 0.0023 0.0016 -2654.0061 -1696.7615 -126.2429 63.6910 -0.0063 72.2256 -0.0012 -0.0034 0.0034 -721.2159 -571.1990 -343.2870 0.0018 -0.0042 2.9209 0 -617.2764634 6.509E-9 2.104E-4 4.1816397,5.4358894,-9.617529,-1.3064206,-0.0000053,-0.0003958 C01 [X(C16H14)] -0.086041 -0.0187597 -0.0000948 @ -0.000010829 0.000466251 0.000009493 -0.000160368 0.000952466 0.000000911 0.000433506 -0.000724612 0.000000727 -0.000156238 -0.000749620 -0.000000472 -0.000084009 0.000414663 -0.000002662 0.000019193 -0.000132500 -0.000023640 -0.000225572 -0.000099027 -0.000001739 -0.000481606 -0.000441136 -0.000000441 0.000130253 0.000095411 -0.000002641 -0.000023129 -0.000135211 -0.000001489 -0.000214379 -0.000047631 0.000002971 0.000162575 -0.000220942 0.000001842 -0.000080862 0.000059402 0.000008428 0.000232178 0.000448108 0.000006549 0.000390067 -0.000117563 -0.000004491 0.000061356 0.000282821 0.000005602 0.000134651 -0.000040863 0.000000734 0.000150136 0.000203017 0.000002553 -0.000104740 -0.000022190 0.000000428 0.000036778 0.000032242 -0.000001094 -0.000007408 -0.000012080 -0.000000420 0.000015882 -0.000034876 -0.000066795 -0.000037961 0.000000851 -0.000000137 0.000014967 -0.000036567 0.000066762 -0.000031691 -0.000140764 -0.000001614 -0.000040418 -0.000031220 0.000000200 -0.000049655 -0.000008976 -0.000058920 -0.000046358 -0.000006713 0.000059609 -0.000081146 0.000095627 -0.000000433 0.000054829 -0.000048369 0.000000178 192.17119999999994 AuxInfo=1/0/N:14,12,16,15,13,11,9,10,8,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s1;s4s5;s2;s4;s3;s6;s5;s9s11;s6;s8;s10s15;s7;s8;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000149299 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.17119999999994 0 1 AuxInfo=1/0/N:14,12,16,15,13,11,9,10,8,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s1;s4s5;s2;s4;s3;s6;s5;s9s11;s6;s8;s10s15;s7;s8;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23072.inp" -scrdir="/scratch/" chk=000149299-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 000149299 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 12 12 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 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 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 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 (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| 0.000939 0.000210 0.003792 0.001549 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.288327e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 988.5047148729 188 440 188 55 55 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 0 192.17119999999994 AuxInfo=1/0/N:14,12,16,15,13,11,9,10,8,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s1;s4s5;s2;s4;s3;s6;s5;s9s11;s6;s8;s10s15;s7;s8;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.480607 0.000000 2.542516 1.456339 0.000000 1.452225 2.496572 2.859647 0.000000 2.944755 2.534949 1.456578 2.481523 0.000000 1.453107 2.618922 3.916140 2.475632 4.392819 0.000000 2.519713 2.861784 2.436372 1.442738 1.380115 3.814551 0.000000 2.572612 1.433535 2.452382 3.845675 3.805306 3.144228 4.290859 0.000000 2.512357 3.827115 4.284278 1.427083 3.743712 2.856241 2.453244 5.075982 0.000000 3.849974 2.498658 1.430340 4.289920 2.489152 5.114757 3.736024 2.800766 5.713933 0.000000 2.473733 3.875462 5.009219 2.802280 5.159505 1.413217 4.243852 4.550676 2.419052 6.318919 0.000000 4.462531 3.930063 2.592279 3.867391 1.517913 5.909313 2.515610 5.043293 4.963169 2.940797 6.624757 0.000000 2.896481 4.372456 5.183556 2.451057 4.927071 2.486762 3.742593 5.369352 1.394393 6.593505 1.417065 6.253418 0.000000 2.653111 3.228056 4.679354 3.928020 5.496355 1.524782 5.165724 3.041851 4.372533 5.603519 2.474795 6.998219 3.819467 0.000000 3.862867 2.490969 2.838604 4.985206 4.294441 4.546807 5.123044 1.402898 6.309624 2.423908 5.951502 5.217188 6.723476 4.338776 0.000000 4.378186 2.897902 2.474281 5.176487 3.787171 5.385904 4.909659 2.447489 6.590242 1.399031 6.728105 4.337769 7.263301 5.487530 1.417515 0.000000 3.491492 3.958722 3.439602 2.177649 2.145593 4.653154 1.097372 5.388230 2.622342 4.630180 4.819364 2.712790 4.015267 6.086898 6.194313 5.886826 0.000000 2.824729 2.192341 3.452103 4.251527 4.712487 2.854698 4.980704 1.085016 5.286854 3.884474 4.242304 6.037208 5.294653 2.259665 2.125031 3.407001 6.063170 0.000000 3.491900 4.673265 4.864099 2.176706 4.017446 3.952272 2.637584 6.004342 1.096227 6.262707 3.423627 4.977594 2.169980 5.468524 7.161399 7.282880 2.329077 6.307399 0.000000 4.720089 3.483708 2.180034 4.905406 2.685508 6.063807 4.057846 3.894879 6.291345 1.094113 7.189133 2.518558 7.310096 6.656301 3.415775 2.155857 4.766173 4.978498 6.685763 0.000000 3.460142 4.769763 6.000211 3.898564 6.237634 2.159842 5.339958 5.227751 3.407101 7.256184 1.096290 7.712759 2.169628 2.603533 6.623358 7.537013 5.892599 4.719420 4.325444 8.172557 0.000000 4.986258 4.297807 2.922255 4.525748 2.186041 6.421249 3.255584 5.260041 5.655143 2.934399 7.210048 1.106896 6.909366 7.415618 5.255962 4.250245 3.485950 6.284457 5.700033 2.328152 8.282147 0.000000 4.947394 4.701101 3.502072 4.049762 2.166255 6.343714 2.607116 5.935873 4.885104 4.026842 6.850690 1.102709 6.254402 7.576961 6.241409 5.425817 2.332658 6.873144 4.656606 3.610318 7.946620 1.783892 0.000000 4.986211 4.297883 2.922371 4.525609 2.186036 6.421189 3.255449 5.260217 5.654915 2.934648 7.209894 1.106897 6.909134 7.415563 5.256224 4.250518 3.485736 6.284621 5.699748 2.328452 8.281987 1.780989 1.783890 0.000000 3.991553 5.467618 6.246545 3.450642 5.887624 3.469841 4.624312 6.446381 2.172023 7.664743 2.184425 7.135147 1.095233 4.657980 7.809592 8.357409 4.704268 6.316544 2.519110 8.348849 2.497319 7.806733 7.016876 7.806462 0.000000 3.528842 4.294244 5.733661 4.628287 6.452493 2.159644 5.971282 4.135278 4.771469 6.700373 2.495585 7.967233 3.911697 1.103335 5.401658 6.582689 6.804947 3.290230 5.840159 7.746394 2.139018 8.412798 8.473166 8.412664 4.538698 0.000000 3.018788 3.274929 4.687627 4.352184 5.637366 2.199222 5.467587 2.827921 4.938770 5.455962 3.225056 7.093494 4.500024 1.105943 3.988359 5.195578 6.434502 1.978600 6.017917 6.521487 3.370296 7.349588 7.747686 7.563431 5.357840 1.776242 0.000000 3.018561 3.274594 4.687232 4.351968 5.637007 2.199223 5.467306 2.827654 4.938630 5.455521 3.225105 7.093098 4.499975 1.105943 3.988048 5.195156 6.434239 1.978540 6.017758 6.521026 3.370462 7.563010 7.747359 7.349135 5.357834 1.776249 1.790685 0.000000 4.733985 3.471155 3.934365 5.959626 5.390296 5.187671 6.193369 2.162423 7.230667 3.421483 6.599052 6.284146 7.511855 4.669609 1.095857 2.185249 7.272336 2.428464 8.132857 4.326923 7.142218 6.274687 7.321955 6.274979 8.578177 5.646161 4.212348 4.212127 0.000000 5.473640 3.993374 3.466157 6.240949 4.660498 6.461502 5.874173 3.442025 7.661149 2.171771 7.814915 4.947790 8.357474 6.474679 2.189300 1.095474 6.798503 4.306337 8.319845 2.490026 8.605111 4.722438 6.050411 4.722742 9.451217 7.556645 6.124313 6.123881 2.528154 0.000000 C16H14 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 0 192.17119999999994 AuxInfo=1/0/N:14,12,16,15,13,11,9,10,8,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s1;s4s5;s2;s4;s3;s6;s5;s9s11;s6;s8;s10s15;s7;s8;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8342044 0.4839569 0.3074722 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= 7750 NPrTT= 39718 LenC2= 7241 LenP2D= 24604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.69D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -617.035924544179 -617.131428369087 -0.095503824908 -617.263039299381 -0.131610930294 -617.261197600303 0.001841699077 -617.276284745136 -0.015087144832 -617.276456767626 -0.000172022490 -617.276471502959 -0.000014735333 -617.276477231943 -0.000005728984 -617.276440177574 0.000037054369 -617.276440195059 -0.000000017486 -617.276440393668 -0.000000198608 -617.276440505900 -0.000000112232 -617.276440516797 -0.000000010897 -617.276440517189 -0.000000000392 -617.276440517210 -0.000000000021 -617.276440517205 0.000000000006 -617.276440517 16 6.139471212177e+02 -3.408861642318e+03 1.189133365710e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208671. 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= 17766 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= 7.87D-15 1.08D-09 XBig12= 8.34D+02 2.05D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.87D-15 1.08D-09 XBig12= 1.20D+02 1.72D+00. 90 vectors produced by pass 2 Test12= 7.87D-15 1.08D-09 XBig12= 9.46D-01 9.92D-02. 90 vectors produced by pass 3 Test12= 7.87D-15 1.08D-09 XBig12= 2.88D-04 2.15D-03. 63 vectors produced by pass 4 Test12= 7.87D-15 1.08D-09 XBig12= 3.47D-08 1.99D-05. 12 vectors produced by pass 5 Test12= 7.87D-15 1.08D-09 XBig12= 4.91D-12 1.67D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.08D-09 XBig12= 2.72D-15 5.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 437 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.550 -13.714 203.627 0.002 0.002 75.477 568.089 -47.491 428.123 0.006 0.007 119.023 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1843.800S 2017-07-30T19:52:03.000+02:00 -9.91987 -9.91888 -9.91837 -9.91359 -9.91271 -9.91229 -9.90362 -9.90266 -9.90165 -9.90128 -9.89935 -9.89934 -9.89909 -9.89766 -9.89316 -9.89259 -0.79800 -0.76834 -0.74010 -0.70528 -0.69742 -0.66475 -0.65830 -0.62429 -0.61410 -0.56047 -0.55519 -0.53102 -0.51695 -0.47340 -0.46448 -0.43499 -0.42217 -0.42002 -0.39576 -0.38229 -0.37998 -0.37487 -0.37293 -0.36790 -0.35915 -0.34082 -0.33767 -0.33727 -0.33168 -0.31886 -0.31350 -0.30262 -0.28446 -0.27764 -0.26716 -0.24839 -0.23047 -0.19991 -0.18576 -0.06512 -0.05939 -0.02273 -0.00388 0.03491 0.08441 0.09150 0.09189 0.10495 0.11322 0.11681 0.12720 0.13221 0.13870 0.14343 0.14675 0.15247 0.15531 0.16297 0.17182 0.17346 0.18620 0.18684 0.21114 0.22077 0.22428 0.22818 0.23089 0.24281 0.24887 0.25230 0.26170 0.27043 0.27842 0.28840 0.29139 0.29614 0.30638 0.31991 0.32046 0.32720 0.34380 0.34539 0.34710 0.35292 0.35629 0.36965 0.37454 0.37750 0.38078 0.38624 0.38786 0.39546 0.40221 0.41098 0.41942 0.42204 0.42775 0.43469 0.44490 0.44527 0.46895 0.47066 0.48745 0.50475 0.50828 0.51078 0.52813 0.54157 0.55188 0.56118 0.57925 0.59094 0.61637 0.62444 0.63117 0.64029 0.64647 0.66315 0.67390 0.71502 0.72054 0.73487 0.81754 0.83037 0.85741 0.88581 0.88935 0.91389 0.93389 0.95648 0.97083 0.98317 1.00188 1.01492 1.02273 1.04227 1.05522 1.07471 1.07703 1.10419 1.10886 1.14166 1.14898 1.18574 1.19263 1.20786 1.22604 1.24498 1.26641 1.28033 1.29185 1.38017 1.40051 1.44863 1.45764 1.50206 22.27220 22.46908 22.51802 22.57204 22.59698 22.61823 22.63272 22.63639 22.65867 22.69421 22.70941 22.71363 22.76496 22.79290 22.79701 22.81675 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 C C 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 0.086595 0.216310 0.234726 0.458707 0.323597 0.376379 -0.773333 -0.354363 -0.476118 -0.399847 -0.431310 -0.854915 -0.259749 -0.878733 -0.290756 -0.268097 0.235701 0.242425 0.244647 0.248293 0.224212 0.231566 0.243070 0.231575 0.229658 0.236591 0.235000 0.235013 0.225352 0.227802 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 C C C C C C C C C C C C C C C C 0.086595 0.216310 0.234726 0.458707 0.323597 0.376379 -0.537632 -0.111938 -0.231471 -0.151554 -0.207098 -0.148704 -0.030090 -0.172129 -0.065404 -0.040294 0.00000 8.38982582e-02 -2.73370255e-02 9.47722291e-05 2.65549527e+02 -1.37135992e+01 2.03626706e+02 1.85595976e-03 2.26340494e-03 7.54767642e+01 -8.0888 -0.0007 -0.0003 0.0004 7.5516 9.3715 11.2401 87.3213 132.5697 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 -5.9767 87.3182 132.5595 187.8918 212.6682 251.6898 264.2431 281.9990 316.7427 328.7876 352.1221 400.9937 428.9842 457.8516 476.5237 493.4601 542.7940 549.7599 557.1348 573.7249 621.4546 634.1267 674.2144 736.9729 757.0369 769.1872 785.3701 794.8829 825.0619 882.1667 887.6446 929.0117 955.6488 959.9004 981.1306 983.1297 988.8865 998.0052 1033.1098 1044.5167 1049.2196 1049.9180 1073.9457 1112.9196 1147.6217 1175.3839 1183.7727 1217.1940 1251.8254 1260.4075 1292.4521 1301.4656 1356.8587 1378.5893 1394.7725 1398.8682 1404.0643 1413.2268 1441.8476 1448.6875 1470.7034 1475.1592 1489.4547 1494.5549 1499.1468 1541.9178 1580.5274 1604.7976 1618.1106 1641.4082 2970.0582 2971.8818 3044.8765 3054.1548 3075.2717 3083.2807 3114.6231 3119.8124 3126.8734 3128.2896 3143.8299 3156.0536 3163.0935 3259.8773 3.1006 3.5941 3.3732 3.0259 1.1479 4.6723 2.9437 2.9224 3.5003 3.4900 1.2543 5.9662 2.3971 4.0919 3.4704 5.3807 5.4865 3.2135 3.7876 3.1209 2.8140 6.1300 5.3325 2.3122 4.6218 1.5244 1.3339 5.5946 2.0266 1.8335 1.3743 1.6112 1.3890 2.1778 1.3785 7.3179 1.3280 1.9022 2.2815 1.5686 1.6068 3.1237 1.9957 1.9116 1.8067 1.2273 1.1402 1.4057 1.7455 2.6780 2.1207 2.3015 4.6872 4.9992 1.2300 1.2685 2.6009 2.6929 2.6081 2.2679 1.0468 1.3979 1.0486 2.0344 1.1819 3.8057 7.1032 5.5019 6.1094 6.9084 1.0377 1.0374 1.0973 1.0984 1.0974 1.0981 1.0911 1.0859 1.0858 1.0915 1.0913 1.1000 1.0987 1.0886 0.0001 0.0161 0.0349 0.0629 0.0306 0.1744 0.1211 0.1369 0.2069 0.2223 0.0916 0.5652 0.2599 0.5054 0.4643 0.7720 0.9524 0.5722 0.6927 0.6053 0.6403 1.4523 1.4282 0.7399 1.5606 0.5314 0.4848 2.0827 0.8128 0.8407 0.6380 0.8193 0.7474 1.1823 0.7818 4.1673 0.7651 1.1163 1.4347 1.0083 1.0422 2.0288 1.3561 1.3950 1.4020 0.9990 0.9414 1.2271 1.6116 2.5066 2.0872 2.2969 5.0843 5.5978 1.4098 1.4625 3.0210 3.1687 3.1945 2.8044 1.3340 1.7923 1.3706 2.6774 1.5650 5.3310 10.4547 8.3484 9.4247 10.9664 5.3932 5.3983 5.9938 6.0369 6.1150 6.1505 6.2362 6.2275 6.2551 6.2932 6.3549 6.4553 6.4766 6.8158 0.0590 0.0887 2.1795 3.7807 1.5883 0.5881 0.4304 0.8684 1.5428 0.2541 3.2605 0.3666 3.0697 1.1043 0.1800 1.2166 1.0957 0.8496 0.2803 0.5402 0.8680 0.1074 3.5698 48.7982 0.4172 74.1295 15.6889 1.2003 0.2753 0.0306 12.8550 16.6880 1.7906 2.0319 1.5989 2.8303 0.0618 5.7052 0.1412 4.7343 10.5538 7.4936 0.4949 7.2961 3.9394 3.6988 0.4312 2.2368 1.2464 0.0658 1.7184 6.8486 1.8562 3.2841 8.8279 12.0524 9.8061 4.2453 3.9535 18.9922 14.4528 2.9108 13.6417 8.4422 29.1450 2.7240 6.0404 3.3829 1.9809 8.0632 44.1979 24.9261 19.8585 16.5327 30.0791 18.3017 16.9341 1.1922 3.5604 30.5026 20.7087 43.6403 33.0545 7.2465 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 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