Gaussian 09 GINC-KIMIK2023 CBGUSER 000291987 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 96.0856 0 1 AuxInfo=1/0/N:8,7,5,6,4,2,1,3/CRV:2.3,4.3,5.3,8.3/rA:22CCC3C3CC3C3CHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s3;s6;s1;s1;s2;s2;s4;s5;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13246.inp" -scrdir="/scratch/" chk=000291987.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291987 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 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 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 (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 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 2 3 9 10 4 11 12 5 7 6 13 14 15 16 8 17 18 19 20 21 22 1.5385 1.5092 1.1097 1.1083 1.4999 1.1111 1.1088 1.4981 1.3356 1.3364 1.0913 1.0976 1.0984 1.0981 1.4922 1.0903 1.0781 1.0776 1.099 1.0989 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 9 1 1 1 4 4 11 1 1 5 2 2 6 3 3 3 14 14 15 4 4 8 3 3 18 6 6 6 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 3 9 10 9 10 10 4 11 12 11 12 12 5 7 7 6 13 13 14 15 16 15 16 16 8 17 17 18 19 19 20 21 22 21 22 22 112.3267 109.2765 109.3805 110.4355 109.837 105.3435 112.1284 109.9989 108.938 108.8369 111.1655 105.5661 115.5099 122.1177 122.3685 123.3475 114.5695 122.0809 112.47 110.9664 111.5083 107.1274 107.1185 107.3801 123.4834 121.9856 114.5309 123.5687 123.6841 112.7471 110.9377 110.9712 112.9607 107.3687 107.1571 107.1764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 9 9 9 10 10 10 2 2 9 9 10 10 1 1 11 11 12 12 1 1 1 7 7 7 1 1 5 5 2 2 13 13 4 4 4 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 8 8 4 11 12 4 11 12 4 11 12 5 7 5 7 5 7 6 13 6 13 6 13 14 15 16 14 15 16 18 19 18 19 8 17 8 17 20 21 22 20 21 22 -71.9485 49.3106 164.5745 50.9732 172.2323 -72.5037 165.8196 -72.9213 42.3426 -79.6924 101.0117 158.0405 -21.2554 42.2803 -137.0156 -134.8149 45.6972 103.26 -76.2279 -12.5973 167.9148 170.7156 -69.2991 50.3601 -9.9904 109.9948 -130.346 -0.3804 179.7185 -179.6281 0.4709 -179.0677 0.8447 0.3825 -179.705 -120.5222 120.2062 -0.1824 59.5594 -59.7121 179.8992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 14406 LenC2= 2826 LenP2D= 10075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.26D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00192 0.00309 0.00613 0.00868 0.01479 0.01657 0.01725 0.02912 0.02921 0.03257 0.04007 0.04081 0.05391 0.05599 0.07035 0.07201 0.07273 0.07293 0.09081 0.09554 0.12928 0.13027 0.13858 0.15955 0.15991 0.16000 0.16001 0.16006 0.16009 0.16037 0.16149 0.16228 0.21954 0.21982 0.22219 0.23177 0.24994 0.25014 0.28682 0.31688 0.32394 0.32514 0.32653 0.32682 0.32783 0.32818 0.33772 0.33805 0.33844 0.33912 0.33938 0.34082 0.34540 0.34748 0.35462 0.36258 0.37186 0.58169 0.59571 RFO step: Lambda=-1.19154711D-08. 1 2 3 0.00284203 0.00000393 0.00000000 0.00000249 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.95317 2.88226 2.08972 2.09953 2.86278 2.09790 2.09243 2.87230 2.57060 2.56838 2.08092 2.08499 2.09382 2.09314 2.85972 2.08252 2.07216 2.07249 2.09352 2.09353 2.08726 1.99769 1.89801 1.87995 1.91475 1.89821 1.87091 1.97648 1.89584 1.89912 1.91831 1.91337 1.85676 2.03544 2.12306 2.12461 2.17951 2.02762 2.07596 1.94755 1.93573 1.94497 1.88942 1.88177 1.86101 2.18362 2.07007 2.02949 2.12011 2.12547 2.03761 1.94093 1.94265 1.94325 1.86219 1.88573 1.88585 -1.11128 1.02506 3.03953 1.03663 -3.11022 -1.09575 3.05873 -1.08812 0.92635 -1.08470 2.07015 3.05963 -0.06871 1.01838 -2.10996 -2.17644 0.95039 1.98296 -1.17340 -0.05203 3.07480 -3.05777 -0.94971 1.12073 0.07056 2.17862 -2.03412 -0.01607 3.12445 3.13946 -0.00321 3.13763 -0.00297 0.01117 -3.12942 -2.11274 2.09661 -0.00873 1.02788 -1.04596 3.13188 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 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 -0.00001 -0.00003 0.00000 0.00002 -0.00006 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00019 -0.00002 -0.00009 -0.00009 0.00001 -0.00001 -0.00001 -0.00004 -0.00005 0.00010 0.00001 -0.00003 0.00012 -0.00006 -0.00007 -0.00004 0.00012 -0.00008 -0.00007 0.00000 0.00006 0.00004 -0.00004 0.00002 -0.00004 -0.00004 0.00008 -0.00007 -0.00006 0.00013 0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00082 0.00093 0.00085 0.00082 0.00093 0.00085 0.00075 0.00085 0.00077 0.00203 0.00232 0.00200 0.00229 0.00205 0.00234 -0.00064 -0.00065 -0.00067 -0.00067 -0.00070 -0.00070 0.00190 0.00189 0.00196 0.00161 0.00161 0.00167 -0.00041 -0.00036 -0.00012 -0.00006 0.00005 0.00003 0.00006 0.00004 -0.00002 -0.00004 -0.00005 0.00000 -0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00005 0.00005 0.00000 0.00004 -0.00007 -0.00009 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00004 0.00000 -0.00002 -0.00001 0.00004 -0.00002 0.00005 0.00003 -0.00008 0.00003 0.00001 0.00004 -0.00001 -0.00003 -0.00003 -0.00024 -0.00026 -0.00026 -0.00011 -0.00013 -0.00013 -0.00019 -0.00020 -0.00020 0.00110 0.00106 0.00096 0.00092 0.00108 0.00105 -0.00035 -0.00040 -0.00033 -0.00037 -0.00031 -0.00036 -0.00045 -0.00047 -0.00047 -0.00042 -0.00044 -0.00044 -0.00008 0.00009 -0.00011 0.00005 -0.00007 -0.00001 -0.00003 0.00004 -0.00012 -0.00013 -0.00012 -0.00019 -0.00019 -0.00018 0.00001 -0.00006 0.00001 0.00003 -0.00007 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00024 0.00003 -0.00009 -0.00005 -0.00006 -0.00010 -0.00001 -0.00005 -0.00001 0.00010 0.00001 -0.00004 0.00013 -0.00005 -0.00008 -0.00002 0.00011 -0.00009 -0.00005 0.00002 0.00008 0.00000 -0.00004 0.00000 -0.00006 0.00000 0.00006 -0.00003 -0.00003 0.00005 0.00003 0.00004 0.00000 -0.00002 -0.00004 -0.00003 0.00058 0.00067 0.00059 0.00071 0.00080 0.00072 0.00056 0.00065 0.00057 0.00313 0.00338 0.00296 0.00321 0.00313 0.00339 -0.00100 -0.00105 -0.00100 -0.00105 -0.00101 -0.00107 0.00145 0.00142 0.00149 0.00119 0.00117 0.00124 -0.00049 -0.00027 -0.00023 0.00000 -0.00002 0.00003 0.00003 0.00008 -0.00014 -0.00017 -0.00016 -0.00019 -0.00022 -0.00021 2.95318 2.88220 2.08973 2.09956 2.86270 2.09790 2.09243 2.87228 2.57061 2.56840 2.08092 2.08499 2.09384 2.09312 2.85969 2.08249 2.07215 2.07247 2.09352 2.09353 2.08728 1.99793 1.89804 1.87986 1.91470 1.89816 1.87081 1.97647 1.89579 1.89910 1.91842 1.91338 1.85672 2.03557 2.12300 2.12453 2.17949 2.02773 2.07587 1.94749 1.93575 1.94504 1.88942 1.88172 1.86101 2.18356 2.07007 2.02955 2.12008 2.12544 2.03766 1.94097 1.94269 1.94325 1.86217 1.88569 1.88582 -1.11070 1.02573 3.04012 1.03734 -3.10942 -1.09503 3.05930 -1.08747 0.92692 -1.08157 2.07353 3.06259 -0.06550 1.02151 -2.10658 -2.17744 0.94934 1.98196 -1.17445 -0.05305 3.07373 -3.05633 -0.94829 1.12222 0.07175 2.17979 -2.03289 -0.01656 3.12418 3.13923 -0.00322 3.13761 -0.00294 0.01121 -3.12934 -2.11288 2.09644 -0.00890 1.02769 -1.04617 3.13168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.009892 0.002842 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.971176e-08 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 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 2 3 9 10 4 11 12 5 7 6 13 14 15 16 8 17 18 19 20 21 22 1.5628 1.5252 1.1058 1.111 1.5149 1.1102 1.1073 1.52 1.3603 1.3591 1.1012 1.1033 1.108 1.1076 1.5133 1.102 1.0965 1.0967 1.1078 1.1078 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 9 1 1 1 4 4 11 1 1 5 2 2 6 3 3 3 14 14 15 4 4 8 3 3 18 6 6 6 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 3 9 10 9 10 10 4 11 12 11 12 12 5 7 7 6 13 13 14 15 16 15 16 16 8 17 17 18 19 19 20 21 22 21 22 22 114.4595 108.7481 107.7134 109.7069 108.7597 107.1952 113.2442 108.6235 108.8113 109.9113 109.6278 106.3844 116.6223 121.6422 121.731 124.8769 116.174 118.9439 111.5861 110.9091 111.4384 108.2557 107.8172 106.628 125.1124 118.6063 116.2812 121.4732 121.7806 116.7462 111.2074 111.3054 111.34 106.6957 108.0442 108.0515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 3 3 3 9 9 9 10 10 10 2 2 9 9 10 10 1 1 11 11 12 12 1 1 1 7 7 7 1 1 5 5 2 2 13 13 4 4 4 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 8 4 11 12 4 11 12 4 11 12 5 7 5 7 5 7 6 13 6 13 6 13 14 15 16 14 15 16 18 19 18 19 8 17 8 17 20 21 22 20 21 -63.6715 58.7317 174.1522 59.3945 -178.2023 -62.7817 175.2524 -62.3445 53.0761 -62.1486 118.6106 175.3041 -3.9366 58.3489 -120.8919 -124.701 54.4532 113.615 -67.2308 -2.9813 176.173 -175.1975 -54.4144 64.2133 4.0425 124.8256 -116.5466 -0.9205 179.0179 179.8776 -0.1841 179.7729 -0.17 0.6403 -179.3026 -121.0511 120.1269 -0.5003 58.8929 -59.929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 96.0856 AuxInfo=1/0/N:8,7,5,6,4,2,1,3/CRV:2.3,4.3,5.3,8.3/rA:22CCC3C3CC3C3CHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s3;s6;s1;s1;s2;s2;s4;s5;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.538505 0.000000 1.509179 2.531546 0.000000 2.520986 1.499949 3.137324 0.000000 2.543527 3.265914 1.498150 4.128686 0.000000 3.666027 2.497972 4.455368 1.336448 5.440066 0.000000 2.490916 3.432314 1.335582 3.509541 2.484079 4.758315 0.000000 4.911225 3.891359 5.474648 2.492591 6.527502 1.492160 5.468646 0.000000 1.109689 2.173852 2.162983 2.700935 3.460971 3.649738 2.638803 4.756936 0.000000 1.108315 2.174175 2.154343 3.456571 2.689342 4.488330 3.290559 5.834850 1.763701 0.000000 2.184197 1.111075 2.710645 2.135536 2.928706 3.100997 3.748621 4.421514 3.094347 2.601748 0.000000 2.168803 1.108797 3.461335 2.163393 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0.20230 0.35682 -0.15082 0.48933 0.50630 0.66587 0.65005 -0.16605 0.90933 0.05290 0.48893 -0.12375 -0.15486 -0.22533 -0.30997 -0.01985 -0.77170 0.15011 -0.80634 0.74043 0.06509 0.08574 0.12227 0.41723 0.29841 -0.10778 -0.09653 0.23677 0.05434 0.07423 0.99356 -1.02350 -0.03165 -0.64892 0.46837 0.21763 -0.56097 1.39937 -0.28858 -0.22469 -0.42562 -1.16076 -0.88832 -0.60987 0.00759 -0.13251 1.03138 0.56201 0.59807 0.08673 -0.06073 0.02057 0.02574 -0.09763 0.06997 0.04448 0.02199 -0.08467 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.17427 0.81418 0.72343 0.68392 0.87743 0.88788 0.91248 0.09680 0.15561 0.20512 1.17427 0.81421 0.72825 0.63505 0.87725 0.90559 0.89225 0.12183 0.17778 0.15871 1.17446 0.81407 0.76422 0.31172 0.80848 0.86891 0.88318 0.00161 -0.08898 -0.09579 1.17444 0.81410 0.75923 0.44226 0.92491 0.88459 0.79014 -0.00579 0.15060 0.20715 1.17418 0.81429 0.72577 0.72354 0.90980 0.93146 0.90241 0.20027 0.25880 0.18945 1.17443 0.81416 0.75566 0.46910 0.92544 0.88276 0.79085 0.03875 0.13588 0.21131 1.17436 0.81419 0.74838 0.59563 0.85227 0.89790 0.90494 0.31049 0.24289 0.22500 1.17420 0.81434 0.72865 0.69453 0.91516 0.90779 0.91434 0.20242 0.19003 0.20090 0.51135 0.26656 0.51325 0.28559 0.51096 0.28565 0.51357 0.27337 0.51830 0.22128 0.51311 0.25535 0.51118 0.25937 0.51296 0.26178 0.52109 0.25151 0.52208 0.24704 0.52231 0.25196 0.51138 0.26861 0.51116 0.26850 0.51354 0.26061 -0.0143 -0.3553 -0.4490 0.5727 -49.4253 -49.7364 -51.4065 0.6353 -2.2219 1.4416 0.7641 0.4529 -1.2171 0.6353 -2.2219 1.4416 -4.8201 -6.7520 6.8931 3.8073 -1.5640 -3.1558 1.6838 -1.1716 2.5643 -0.5579 -1545.0198 -256.2575 -245.5493 7.0001 42.1383 5.0748 -36.5291 55.5372 -41.7519 -291.8420 -315.1648 -84.7038 -10.6982 22.8445 1.4812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:8,7,5,6,4,2,1,3/CRV:2.3,4.3,5.3,8.3/rA:22CCC3C3CC3C3CHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s3;s6;s1;s1;s2;s2;s4;s5;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.562752 0.000000 1.525225 2.596598 0.000000 2.570172 1.514915 3.153860 0.000000 2.591185 3.194627 1.519954 3.868341 0.000000 3.686362 2.548900 4.445758 1.359129 5.226691 0.000000 2.520643 3.642922 1.360304 3.791704 2.517046 4.946234 0.000000 4.969460 3.967111 5.471004 2.550164 6.249731 1.513297 5.703852 0.000000 1.105831 2.185391 2.164873 2.807191 3.521686 3.653731 2.615463 4.835615 0.000000 1.111022 2.175568 2.156529 3.498158 2.832853 4.543077 3.230931 5.922951 1.784278 0.000000 2.186946 1.110161 2.830975 2.161700 2.853629 3.224125 4.059578 4.560146 3.093651 2.505938 0.000000 2.187275 1.107268 3.525680 2.155906 4.155343 2.665592 4.541295 4.178355 2.523433 2.446150 1.775385 0.000000 2.870401 2.231419 2.885420 1.101176 3.512097 2.123305 3.295485 2.776079 3.163309 3.899210 2.631737 3.122545 0.000000 3.536712 4.214325 2.182093 4.681084 1.103327 6.030300 2.645659 6.892898 4.336054 3.814913 3.891261 5.216283 4.117174 0.000000 2.835840 3.514919 2.177156 4.518999 1.108004 5.844643 3.270906 7.014618 3.822404 2.626550 3.056792 4.280765 4.374224 1.791902 0.000000 2.915834 2.937009 2.183533 3.456663 1.107640 4.774612 3.230879 5.753981 3.918256 3.270662 2.326525 3.927246 3.093217 1.786636 1.776773 0.000000 3.969802 2.766748 5.018764 2.120360 5.811027 1.102020 5.636201 2.231892 3.874384 4.632912 3.464114 2.417363 3.095800 6.718786 6.265594 5.387702 0.000000 2.757055 3.895104 2.147182 3.893275 3.525455 4.838010 1.096542 5.508207 2.385234 3.523623 4.559049 4.639449 3.518125 3.740776 4.202013 4.172709 5.473412 0.000000 3.531708 4.566502 2.150499 4.615971 2.760937 5.784372 1.096714 6.394528 3.710777 4.161245 4.827154 5.532341 3.931485 2.424899 3.571351 3.498555 6.564517 1.867515 0.000000 5.424161 4.603066 6.005283 3.279440 6.968227 2.174927 6.081950 1.107842 5.067168 6.372089 5.355889 4.689345 3.550753 7.604494 7.722530 6.597241 2.599651 5.689370 6.808224 0.000000 5.796163 4.602907 6.329662 3.275700 6.947772 2.176160 6.672620 1.107848 5.766676 6.683393 5.027353 4.714439 3.548355 7.606846 7.676507 6.316927 2.607244 6.556270 7.334650 1.777591 0.000000 5.049294 4.212582 5.235576 2.698278 5.948395 2.174067 5.308940 1.104532 4.976853 6.086800 4.719657 4.680461 2.461556 6.438346 6.834286 5.457097 3.137377 5.180160 5.844448 1.790350 1.790438 0.000000 3.5606456 0.8862268 0.8231068 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= 107 107 108 108 108 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 14406 LenC2= 2825 LenP2D= 10048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.28D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 108 108 108 108 108 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -312.511739572616 -312.598487612358 -0.086748039742 -312.751762927579 -0.153275315222 -312.749618352605 0.002144574975 -312.752892843466 -0.003274490861 -312.752963042328 -0.000070198863 -312.752966615644 -0.000003573315 -312.753038342799 -0.000071727156 -312.753038279101 0.000000063698 -312.753038475561 -0.000000196460 -312.753038500673 -0.000000025112 -312.753038506360 -0.000000005687 -312.753038506412 -0.000000000052 -312.753038506450 -0.000000000038 -312.753038506453 -0.000000000003 -312.753038506 15 3.113650100261e+02 -1.433955662295e+03 4.552538506784e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18345468. IVT= 54882 IEndB= 54882 NGot= 939524096 MDV= 922143774 LenX= 922143774 LenY= 922131669 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.61179392e-03 -1.39774579e-01 -1.76645227e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004406011 -0.008984314 0.008164831 -0.001663008 -0.006750662 -0.009470664 0.001631854 -0.013252847 -0.008277249 0.015809113 -0.006281585 -0.006352360 0.005388421 0.005695060 -0.005477022 -0.015361472 0.005155109 0.005262397 -0.000401146 0.014024436 0.015140368 -0.007126575 0.005726665 0.004245403 -0.001160307 0.001802526 -0.001867236 0.001175833 0.000494769 -0.002360038 0.002754982 -0.000723637 0.000062920 -0.002166159 0.001919573 0.000658712 -0.001848147 0.005837722 0.002382903 0.001640115 0.004099118 0.000973051 0.003313961 -0.005446907 -0.000937022 -0.002690454 -0.002052528 -0.005014506 0.001922444 -0.007279400 -0.003838268 -0.008729351 -0.006519195 0.009752478 0.009426024 0.010774352 -0.004729559 -0.004712231 -0.002258248 0.003815378 -0.005532785 0.001070340 -0.002903625 0.003922878 0.002949654 0.000769107 0.015809113 0.006257097 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -312.758718986842 -312.758746176487 -0.000027189644 -312.758746191495 -0.000000015008 -312.758746216433 -0.000000024938 -312.758746229436 -0.000000013003 -312.758746230701 -0.000000001265 -312.758746230708 -0.000000000007 -312.758746230719 -0.000000000011 -312.758746230721 -0.000000000002 -312.758746231 9 3.109362115094e+02 -1.425559361790e+03 4.513102328734e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18344983. IVT= 54882 IEndB= 54882 NGot= 939524096 MDV= 922143774 LenX= 922143774 LenY= 922131669 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.17431 0.81419 0.72442 0.67948 0.86868 0.88244 0.90923 0.11377 0.15110 0.20933 1.17429 0.81423 0.72623 0.65371 0.87226 0.89744 0.89311 0.11970 0.16284 0.16821 1.17452 0.81411 0.76377 0.33885 0.78547 0.84620 0.90014 0.05510 -0.07645 -0.14770 1.17448 0.81413 0.75810 0.45486 0.90840 0.90122 0.76618 0.00484 0.12951 0.21970 1.17422 0.81432 0.72398 0.73578 0.91117 0.92099 0.89260 0.21809 0.23927 0.18993 1.17448 0.81419 0.75642 0.47900 0.90753 0.89690 0.76597 0.04235 0.10926 0.24021 1.17443 0.81424 0.74837 0.61222 0.82678 0.87713 0.91640 0.30614 0.26793 0.19225 1.17423 0.81437 0.72718 0.70453 0.90774 0.89763 0.91309 0.20020 0.18399 0.20840 0.51323 0.26566 0.51111 0.28698 0.51186 0.28185 0.51359 0.27839 0.51486 0.24865 0.51057 0.26132 0.50813 0.27077 0.50885 0.26305 0.51619 0.27037 0.51367 0.26368 0.51387 0.26863 0.50763 0.27211 0.50748 0.27249 0.51032 0.26638 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 C C C C C C C C H H H H H H H H H H H H H H -0.526933 -0.482023 0.545987 -0.131420 -0.820346 -0.186324 -0.735889 -0.731373 0.221113 0.201919 0.206292 0.208014 0.236494 0.228111 0.221099 0.228107 0.213441 0.222641 0.217497 0.220261 0.220024 0.223307 0.00000 -6.44044906e-02 -1.13840095e-01 -1.85995450e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1637 -0.2894 -0.4728 0.5779 -50.1884 -49.3849 -51.6627 0.7987 -2.6623 0.4978 0.2236 1.0271 -1.2507 0.7987 -2.6623 0.4978 -11.8638 -5.6834 8.2365 2.7072 1.6859 -1.7288 3.2635 -1.4833 1.0714 1.0812 -1529.9523 -276.9962 -265.3326 11.0365 -3.1674 4.3434 -29.2060 18.0164 -31.8527 -289.8141 -312.8676 -94.6584 -4.4409 9.0947 -0.8037 0 -312.7587462 1.864E-9 1.102E-5 0.1662633,0.7636125,-0.9298758,0.5938447,-1.9793185,0.3701185 C01 [X(C8H14)] -0.0644045 -0.1138401 -0.1859955 @ 0.000011133 0.000045301 -0.000001550 -0.000023176 -0.000008880 -0.000001927 -0.000003805 -0.000006449 -0.000006689 0.000023103 -0.000004010 -0.000004872 -0.000024404 0.000014631 0.000007006 -0.000011020 -0.000017228 -0.000000279 0.000021213 -0.000005545 -0.000003632 0.000008303 -0.000023181 -0.000008085 -0.000000086 0.000003623 0.000006205 0.000009299 -0.000004675 0.000016868 0.000004772 -0.000012593 0.000002053 0.000006787 -0.000002418 0.000006358 -0.000008030 -0.000005431 0.000001183 -0.000003263 0.000008691 -0.000007231 0.000006830 0.000001143 0.000000936 0.000006616 -0.000001927 -0.000004163 0.000005022 -0.000003591 0.000007860 -0.000003923 0.000018778 -0.000000352 -0.000008832 0.000016615 -0.000003136 -0.000004632 -0.000003594 -0.000000144 -0.000005069 -0.000008456 -0.000003354 -0.000006839 -0.000000804 -0.000003054 96.0856 AuxInfo=1/0/N:8,7,5,6,4,2,1,3/CRV:2.3,4.3,5.3,8.3/rA:22CCC3C3CC3C3CHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s3;s6;s1;s1;s2;s2;s4;s5;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000291987 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.0856 0 1 AuxInfo=1/0/N:8,7,5,6,4,2,1,3/CRV:2.3,4.3,5.3,8.3/rA:22CCC3C3CC3C3CHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s3;s6;s1;s1;s2;s2;s4;s5;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13847.inp" -scrdir="/scratch/" chk=000291987-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 000291987 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 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 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 (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| 0.000151 0.000046 0.041852 0.015055 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.095369e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 350.5541680640 108 248 108 31 31 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:8,7,5,6,4,2,1,3/CRV:2.3,4.3,5.3,8.3/rA:22CCC3C3CC3C3CHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s3;s6;s1;s1;s2;s2;s4;s5;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.562753 0.000000 1.525225 2.596598 0.000000 2.570173 1.514916 3.153860 0.000000 2.591185 3.194628 1.519954 3.868341 0.000000 3.686362 2.548900 4.445758 1.359129 5.226691 0.000000 2.520644 3.642922 1.360304 3.791704 2.517045 4.946233 0.000000 4.969460 3.967110 5.471003 2.550163 6.249730 1.513297 5.703851 0.000000 1.105831 2.185391 2.164873 2.807192 3.521687 3.653731 2.615464 4.835615 0.000000 1.111021 2.175568 2.156530 3.498159 2.832853 4.543077 3.230931 5.922951 1.784278 0.000000 2.186946 1.110162 2.830975 2.161701 2.853629 3.224125 4.059578 4.560146 3.093652 2.505938 0.000000 2.187275 1.107268 3.525680 2.155906 4.155344 2.665592 4.541296 4.178354 2.523433 2.446150 1.775385 0.000000 2.870402 2.231419 2.885420 1.101176 3.512097 2.123305 3.295485 2.776078 3.163309 3.899211 2.631737 3.122545 0.000000 3.536713 4.214326 2.182093 4.681084 1.103326 6.030300 2.645659 6.892898 4.336054 3.814913 3.891261 5.216283 4.117174 0.000000 2.835840 3.514920 2.177157 4.518999 1.108005 5.844643 3.270907 7.014617 3.822404 2.626551 3.056792 4.280766 4.374224 1.791902 0.000000 2.915834 2.937010 2.183533 3.456664 1.107640 4.774612 3.230878 5.753981 3.918256 3.270662 2.326525 3.927247 3.093217 1.786636 1.776773 0.000000 3.969802 2.766748 5.018764 2.120360 5.811027 1.102020 5.636202 2.231892 3.874385 4.632913 3.464115 2.417363 3.095800 6.718786 6.265595 5.387703 0.000000 2.757055 3.895104 2.147182 3.893275 3.525455 4.838010 1.096543 5.508206 2.385234 3.523622 4.559049 4.639449 3.518125 3.740776 4.202013 4.172709 5.473412 0.000000 3.531709 4.566502 2.150499 4.615971 2.760936 5.784372 1.096714 6.394528 3.710777 4.161245 4.827155 5.532341 3.931485 2.424899 3.571352 3.498555 6.564517 1.867515 0.000000 5.424162 4.603066 6.005283 3.279440 6.968228 2.174927 6.081951 1.107842 5.067169 6.372090 5.355890 4.689345 3.550754 7.604494 7.722531 6.597242 2.599651 5.689370 6.808224 0.000000 5.796163 4.602906 6.329662 3.275699 6.947772 2.176159 6.672620 1.107848 5.766676 6.683392 5.027353 4.714438 3.548356 7.606846 7.676507 6.316928 2.607243 6.556270 7.334650 1.777590 0.000000 5.049294 4.212582 5.235575 2.698277 5.948395 2.174067 5.308939 1.104532 4.976853 6.086800 4.719657 4.680460 2.461556 6.438346 6.834285 5.457096 3.137376 5.180160 5.844448 1.790350 1.790438 0.000000 C8H14 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 96.0856 AuxInfo=1/0/N:8,7,5,6,4,2,1,3/CRV:2.3,4.3,5.3,8.3/rA:22CCC3C3CC3C3CHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s3;s6;s1;s1;s2;s2;s4;s5;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.5606455 0.8862268 0.8231068 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= 2926 NPrTT= 14406 LenC2= 2825 LenP2D= 10048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.28D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 108 108 108 108 108 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -312.534888993025 -312.615103616320 -0.080214623295 -312.757380062987 -0.142276446667 -312.754980517851 0.002399545135 -312.758573640464 -0.003593122612 -312.758651466692 -0.000077826229 -312.758657997403 -0.000006530711 -312.758739667828 -0.000081670424 -312.758739741239 -0.000000073412 -312.758739813457 -0.000000072218 -312.758739826449 -0.000000012991 -312.758739837823 -0.000000011374 -312.758739837859 -0.000000000036 -312.758739837889 -0.000000000031 -312.758739837888 0.000000000002 -312.758739838 15 3.109362825274e+02 -1.425559525967e+03 4.513103355378e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18345167. IVT= 55066 IEndB= 55066 NGot= 939524096 MDV= 922143590 LenX= 922143590 LenY= 922131485 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18344718. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.46D-15 1.45D-09 XBig12= 1.27D+02 5.79D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.46D-15 1.45D-09 XBig12= 3.34D+01 2.02D+00. 66 vectors produced by pass 2 Test12= 3.46D-15 1.45D-09 XBig12= 5.55D-02 3.22D-02. 66 vectors produced by pass 3 Test12= 3.46D-15 1.45D-09 XBig12= 6.03D-06 3.89D-04. 21 vectors produced by pass 4 Test12= 3.46D-15 1.45D-09 XBig12= 2.70D-10 2.04D-06. 2 vectors produced by pass 5 Test12= 3.46D-15 1.45D-09 XBig12= 6.26D-15 9.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 287 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.527 -1.261 87.903 -5.241 -2.643 68.729 159.132 -4.507 155.818 -14.434 -9.569 109.528 (Enter /mnt/data/applications/G09/g09/l716.exe) PT488.200S 2018-04-10T13:16:34.000+02:00 -9.90727 -9.89447 -9.89347 -9.89318 -9.88839 -9.88657 -9.88439 -9.87794 -0.73792 -0.70786 -0.66433 -0.61436 -0.60402 -0.54501 -0.48624 -0.45968 -0.40918 -0.40588 -0.38607 -0.37575 -0.36206 -0.35646 -0.34490 -0.32880 -0.31786 -0.30862 -0.30298 -0.28376 -0.27839 -0.21193 -0.20055 -0.01523 -0.00364 0.08646 0.10873 0.11278 0.11989 0.12774 0.13157 0.13836 0.14302 0.15009 0.16092 0.16996 0.17554 0.17912 0.19259 0.19600 0.19750 0.22358 0.23280 0.25053 0.26187 0.26581 0.27368 0.27953 0.28737 0.30986 0.32148 0.33729 0.34448 0.35550 0.37197 0.37783 0.38432 0.41147 0.41759 0.42650 0.45801 0.47255 0.49932 0.52427 0.54191 0.55246 0.59707 0.60375 0.62834 0.67222 0.69145 0.83061 0.86822 0.90839 0.92888 0.94876 0.97645 0.99747 1.05396 1.06662 1.06952 1.07306 1.10316 1.11957 1.14819 1.16664 1.21306 1.23637 1.27698 1.31622 1.36599 1.39015 22.37360 22.43668 22.58735 22.61935 22.63609 22.67580 22.70597 22.73671 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 C C C C C C C C H H H H H H H H H H H H H H -0.526868 -0.482131 0.546093 -0.131381 -0.820294 -0.186335 -0.736037 -0.731327 0.221109 0.201886 0.206327 0.208021 0.236483 0.228101 0.221086 0.228096 0.213455 0.222635 0.217522 0.220251 0.220016 0.223295 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C -0.103874 -0.067784 0.546093 0.105102 -0.143011 0.027120 -0.295881 -0.067766 0.00000 5.74312531e-02 -2.08884304e-01 6.92695410e-02 1.05526814e+02 -1.26111378e+00 8.79033913e+01 -5.24076643e+00 -2.64271050e+00 6.87290582e+01 -11.2697 -10.9077 -0.0006 -0.0002 0.0002 10.1597 31.6233 58.9683 79.3789 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.6819 58.5437 79.3425 146.0991 187.1286 195.9595 217.7667 298.0546 380.8419 393.8496 419.0270 475.1257 542.2087 696.0192 755.4759 773.8615 833.7416 915.8050 934.9958 940.9764 971.2425 977.6954 1001.6706 1033.7210 1043.7852 1050.2951 1092.1511 1115.8406 1159.2380 1211.6479 1283.1925 1294.6659 1297.3151 1306.1563 1345.5621 1392.0375 1393.6391 1426.3488 1454.2863 1460.4395 1462.6266 1470.5871 1472.7949 1480.5034 1668.0123 1689.7123 2955.8293 2962.4641 2963.0076 2966.7592 3023.7660 3036.2333 3037.2837 3044.8693 3064.6147 3079.4598 3084.9594 3085.5306 3089.0653 3188.3787 2.7631 2.5800 1.9112 1.7698 1.2761 1.2665 2.7982 2.0682 2.1912 2.4482 2.2515 2.5308 2.0918 1.0891 2.4239 1.5193 1.8253 2.1087 1.4372 1.3541 1.3373 1.0916 2.0000 1.5269 1.5289 1.7981 2.8423 1.9334 1.2703 1.2609 1.5515 1.5726 1.3624 1.3332 1.5217 1.2356 1.2400 1.1710 1.0757 1.0848 1.0477 1.0689 1.0568 1.0704 4.9812 6.1447 1.0625 1.0481 1.0386 1.0509 1.0965 1.0971 1.0963 1.0976 1.0926 1.0957 1.0916 1.0689 1.0911 1.1140 0.0014 0.0052 0.0071 0.0223 0.0263 0.0287 0.0782 0.1083 0.1872 0.2237 0.2329 0.3366 0.3623 0.3108 0.8151 0.5361 0.7476 1.0420 0.7403 0.7064 0.7432 0.6148 1.1823 0.9613 0.9814 1.1686 1.9975 1.4183 1.0057 1.0906 1.5052 1.5530 1.3510 1.3401 1.6232 1.4106 1.4190 1.4037 1.3405 1.3632 1.3206 1.3620 1.3506 1.3824 8.1655 10.3366 5.4695 5.4194 5.3722 5.4496 5.9067 5.9588 5.9589 5.9955 6.0461 6.1220 6.1211 5.9959 6.1344 6.6723 0.1048 0.1223 0.2816 0.6418 1.9124 1.3750 1.2254 2.1662 0.5055 3.0657 0.4511 0.1617 12.4170 0.5207 2.0291 1.2520 1.3776 0.9858 10.2283 94.4320 6.2559 43.2968 1.4862 15.3081 0.1521 3.7819 2.2371 1.2786 1.2094 2.0544 5.9387 2.7508 2.0707 1.1059 0.0831 25.2507 12.1656 1.4715 2.8752 16.5578 14.2162 26.4196 21.5850 4.8788 25.0188 1.1736 25.9218 33.3721 28.8411 62.5753 24.3869 28.4879 29.8601 45.2291 2.9493 3.2454 32.8774 2.4817 79.7095 28.1401 6 6 6 6 6 6 6 6 1 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