Gaussian 09 GINC-KIMIK2028 CBGUSER 000142215 EM64L-G09RevD.01 17-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 96.0856 0 1 AuxInfo=1/0/N:8,4,6,5,7,3,1,2/E:(2,3,4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16CCC3C3C3C3C3C3HHHHHHHH/rB:;s1s2;s1;s1;s2s4;s2s5;s3;s1;s2;s4;s5;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31306.inp" -scrdir="/scratch/" chk=000142215.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 000142215 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 12 12 12 12 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 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 2 3 4 4 5 5 6 7 8 8 3 4 5 9 3 6 7 10 8 6 11 7 12 13 14 15 16 1.5085 1.5294 1.5292 1.0891 1.5086 1.5293 1.5292 1.0891 1.3315 1.3535 1.078 1.3536 1.078 1.0781 1.078 1.0842 1.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 3 3 3 6 6 7 1 1 2 1 1 6 1 1 7 2 2 4 2 2 5 3 3 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 5 9 5 9 9 6 7 10 7 10 10 2 8 8 6 11 11 7 12 12 4 13 13 5 14 14 15 16 16 98.7101 98.7268 115.6569 106.7884 117.0146 117.0156 98.7119 98.7222 115.6459 106.7921 117.0176 117.0211 94.341 132.824 132.835 106.3148 126.6571 126.9028 106.3139 126.661 126.9005 106.3142 126.6616 126.8988 106.3132 126.657 126.9043 120.8396 120.8378 118.3226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 9 9 3 3 5 5 9 9 3 3 4 4 9 9 6 6 7 7 10 10 3 3 7 7 10 10 3 3 6 6 10 10 1 1 2 2 1 1 11 11 1 1 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 2 8 2 8 2 8 6 11 6 11 6 11 7 12 7 12 7 12 1 8 1 8 1 8 4 13 4 13 4 13 5 14 5 14 5 14 15 16 15 16 2 13 2 13 2 14 2 14 -54.3151 125.7098 54.2962 -125.6789 179.997 0.0219 35.1278 -148.733 -66.7923 109.3468 159.8633 -23.9975 -35.111 148.7384 66.797 -109.3536 -159.8592 23.9903 54.3156 -125.7094 -54.299 125.6761 -179.9975 -0.0224 -35.1195 148.7445 66.7971 -109.3389 -159.8443 24.0197 35.118 -148.7471 -66.7912 109.3437 159.8521 -24.013 179.983 -0.0159 0.0169 -179.9821 -0.003 176.121 -176.1298 -0.0058 -0.0066 -176.129 176.1319 0.0095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 100 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 16 16 16 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= 2080 NPrTT= 10632 LenC2= 2065 LenP2D= 8058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 1.89D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01001 0.01071 0.01173 0.01178 0.01513 0.01619 0.02198 0.02995 0.02995 0.04371 0.04845 0.05387 0.05559 0.06069 0.09437 0.11898 0.13674 0.13810 0.15987 0.15991 0.15995 0.16000 0.16008 0.17550 0.25000 0.25944 0.26043 0.26878 0.27210 0.28871 0.29568 0.34915 0.35105 0.35481 0.35503 0.36190 0.36230 0.36232 0.36236 0.47115 0.55333 0.59225 RFO step: Lambda=-9.41795437D-07. 1 2 0.00078195 0.00000071 0.00000588 0.00000584 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.93433 2.93919 2.93916 2.07518 2.93433 2.93917 2.93917 2.07518 2.54573 2.57539 2.06336 2.57539 2.06336 2.06336 2.06336 2.06990 2.06990 1.69751 1.69750 2.06701 1.87679 2.03488 2.03489 1.69749 1.69752 2.06702 1.87679 2.03488 2.03490 1.65634 2.31342 2.31342 1.87273 2.17082 2.23940 1.87273 2.17083 2.23940 1.87273 2.17082 2.23940 1.87274 2.17083 2.23939 2.11918 2.11917 2.04484 -0.94949 2.19212 0.94953 -2.19205 -3.14157 0.00004 0.61365 -2.54922 -1.13187 1.98845 2.82855 -0.33431 -0.61378 2.54920 1.13175 -1.98846 -2.82868 0.33430 0.94954 -2.19207 -0.94948 2.19210 -3.14159 -0.00001 -0.61379 2.54919 1.13174 -1.98847 -2.82868 0.33430 0.61365 -2.54923 -1.13187 1.98844 2.82857 -0.33431 3.14159 -0.00001 0.00002 -3.14159 0.00009 3.11919 -3.11913 -0.00003 0.00008 -3.11912 3.11918 -0.00002 -0.00002 -0.00010 -0.00009 0.00002 -0.00002 -0.00009 -0.00009 0.00002 -0.00009 0.00012 -0.00008 0.00012 -0.00008 -0.00008 -0.00008 -0.00005 -0.00005 0.00004 0.00004 -0.00005 0.00003 -0.00002 -0.00002 0.00004 0.00004 -0.00005 0.00003 -0.00002 -0.00002 -0.00005 0.00003 0.00003 -0.00003 -0.00014 0.00018 -0.00004 -0.00014 0.00018 -0.00004 -0.00014 0.00018 -0.00004 -0.00014 0.00018 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00003 0.00002 -0.00004 -0.00005 -0.00002 -0.00003 -0.00002 -0.00002 0.00005 0.00005 0.00002 0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00005 0.00005 0.00002 0.00003 0.00003 0.00002 -0.00004 -0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00026 -0.00028 -0.00027 -0.00002 0.00026 -0.00028 -0.00027 -0.00002 -0.00026 -0.00010 -0.00019 -0.00010 -0.00019 -0.00019 -0.00019 -0.00009 -0.00009 -0.00015 -0.00016 0.00050 0.00040 -0.00026 -0.00026 -0.00016 -0.00016 0.00050 0.00040 -0.00026 -0.00026 -0.00013 0.00007 0.00007 0.00007 -0.00088 0.00077 0.00006 -0.00088 0.00077 0.00006 -0.00088 0.00077 0.00007 -0.00088 0.00077 0.00007 0.00007 -0.00014 -0.00017 -0.00018 0.00019 0.00017 0.00000 -0.00001 0.00013 -0.00070 0.00028 -0.00055 0.00050 -0.00033 -0.00018 0.00068 -0.00033 0.00054 -0.00054 0.00032 0.00018 0.00019 -0.00017 -0.00016 0.00000 0.00002 -0.00018 0.00069 -0.00033 0.00054 -0.00054 0.00032 0.00013 -0.00069 0.00029 -0.00054 0.00050 -0.00032 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00088 0.00091 0.00000 0.00003 0.00090 -0.00088 -0.00001 -0.00021 -0.00004 0.00000 0.00008 -0.00021 0.00000 -0.00003 0.00008 0.00009 0.00026 -0.00005 0.00026 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 0.00049 0.00056 -0.00112 -0.00008 0.00012 0.00013 0.00056 0.00049 -0.00112 -0.00009 0.00014 0.00011 -0.00058 0.00029 0.00029 -0.00032 -0.00048 0.00080 -0.00029 -0.00050 0.00078 -0.00029 -0.00049 0.00078 -0.00032 -0.00049 0.00080 0.00001 0.00001 -0.00002 -0.00013 -0.00014 -0.00003 -0.00004 -0.00005 -0.00005 0.00043 0.00011 -0.00032 -0.00064 -0.00054 -0.00085 0.00006 0.00000 0.00076 0.00070 0.00097 0.00091 -0.00003 -0.00003 -0.00013 -0.00013 -0.00004 -0.00003 0.00007 0.00001 0.00077 0.00071 0.00097 0.00091 0.00042 0.00011 -0.00033 -0.00064 -0.00055 -0.00086 -0.00001 0.00000 -0.00002 -0.00001 -0.00031 -0.00027 0.00004 0.00009 -0.00030 0.00005 -0.00026 0.00009 0.00005 -0.00032 -0.00027 0.00006 0.00005 -0.00028 -0.00030 0.00006 -0.00017 0.00017 -0.00023 0.00017 -0.00023 -0.00023 -0.00023 -0.00012 -0.00012 0.00033 0.00040 -0.00062 0.00031 -0.00013 -0.00013 0.00040 0.00034 -0.00062 0.00031 -0.00012 -0.00014 -0.00071 0.00036 0.00035 -0.00025 -0.00135 0.00158 -0.00022 -0.00136 0.00157 -0.00022 -0.00136 0.00156 -0.00025 -0.00135 0.00158 0.00008 0.00008 -0.00016 -0.00030 -0.00031 0.00015 0.00014 -0.00004 -0.00006 0.00056 -0.00058 -0.00004 -0.00118 -0.00004 -0.00118 -0.00012 0.00068 0.00043 0.00123 0.00043 0.00123 0.00015 0.00016 -0.00030 -0.00028 -0.00003 -0.00002 -0.00011 0.00069 0.00044 0.00124 0.00043 0.00123 0.00055 -0.00057 -0.00005 -0.00117 -0.00005 -0.00118 0.00000 0.00001 -0.00002 -0.00001 -0.00028 -0.00116 0.00097 0.00008 -0.00027 0.00096 -0.00116 0.00007 2.93438 2.93887 2.93889 2.07524 2.93438 2.93889 2.93886 2.07524 2.54556 2.57555 2.06312 2.57556 2.06312 2.06312 2.06312 2.06978 2.06978 1.69785 1.69789 2.06639 1.87710 2.03475 2.03477 1.69789 1.69785 2.06640 1.87710 2.03476 2.03475 1.65563 2.31377 2.31378 1.87248 2.16947 2.24098 1.87250 2.16947 2.24096 1.87250 2.16947 2.24097 1.87248 2.16948 2.24097 2.11926 2.11925 2.04467 -0.94979 2.19181 0.94968 -2.19191 3.14157 -0.00002 0.61420 -2.54980 -1.13191 1.98727 2.82851 -0.33549 -0.61390 2.54988 1.13218 -1.98723 -2.82825 0.33552 0.94968 -2.19191 -0.94978 2.19181 3.14157 -0.00003 -0.61390 2.54987 1.13219 -1.98723 -2.82825 0.33552 0.61420 -2.54980 -1.13192 1.98727 2.82851 -0.33549 3.14159 -0.00001 -0.00001 3.14159 -0.00019 3.11802 -3.11816 0.00006 -0.00018 -3.11816 3.11802 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000062 0.002884 0.000782 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.331498e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 2 3 4 4 5 5 6 7 8 8 3 4 5 9 3 6 7 10 8 6 11 7 12 13 14 15 16 1.5528 1.5553 1.5553 1.0981 1.5528 1.5553 1.5553 1.0981 1.3471 1.3628 1.0919 1.3628 1.0919 1.0919 1.0919 1.0953 1.0953 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 5 3 3 3 6 6 7 1 1 2 1 1 6 1 1 7 2 2 4 2 2 5 3 3 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 5 9 5 9 9 6 7 10 7 10 10 2 8 8 6 11 11 7 12 12 4 13 13 5 14 14 15 16 16 97.2603 97.2594 118.4311 107.5322 116.59 116.5908 97.2591 97.2605 118.4313 107.5324 116.5898 116.5909 94.9014 132.5492 132.5494 107.2997 124.3789 128.3084 107.2993 124.3796 128.3079 107.2993 124.3791 128.3085 107.2999 124.3794 128.3077 121.42 121.4195 117.1604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 4 4 5 5 9 9 3 3 5 5 9 9 3 3 4 4 9 9 6 6 7 7 10 10 3 3 7 7 10 10 3 3 6 6 10 10 1 1 2 2 1 1 11 11 1 1 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 2 8 2 8 2 8 6 11 6 11 6 11 7 12 7 12 7 12 1 8 1 8 1 8 4 13 4 13 4 13 5 14 5 14 5 14 15 16 15 16 2 13 2 13 2 14 2 -54.4017 125.5992 54.4039 -125.5952 180.0012 0.0021 35.1594 -146.0594 -64.8516 113.9296 162.0642 -19.1547 -35.1672 146.0583 64.8444 -113.9301 -162.0717 19.1538 54.4045 -125.5964 -54.4013 125.5978 180.0004 -0.0005 -35.1676 146.0577 64.844 -113.9307 -162.0716 19.1537 35.1594 -146.0602 -64.8513 113.9291 162.065 -19.1546 179.9998 -0.0007 0.001 180.0004 0.0051 178.7164 -178.7129 -0.0017 0.0048 -178.7125 178.7159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 96.0856 AuxInfo=1/0/N:8,4,6,5,7,3,1,2/E:(2,3,4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16CCC3C3C3C3C3C3HHHHHHHH/rB:;s1s2;s1;s1;s2s4;s2s5;s3;s1;s2;s4;s5;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.212700 0.000000 1.508498 1.508629 0.000000 1.529359 2.309446 2.305046 0.000000 1.529226 2.309465 2.305233 2.455300 0.000000 2.309519 1.529282 2.305117 1.353500 2.803651 0.000000 2.309473 1.529229 2.305254 2.803700 1.353600 2.455300 0.000000 2.603670 2.603899 1.331500 3.458237 3.458252 3.458361 3.458304 0.000000 1.089116 3.250580 2.210080 2.244604 2.244496 3.282694 3.282668 2.885155 0.000000 3.250506 1.089116 2.210069 3.282606 3.282682 2.244569 2.244562 2.885285 4.239100 0.000000 2.338754 3.365848 3.307967 1.078046 3.250665 2.178635 3.761860 4.355881 2.696789 4.300945 0.000000 2.338632 3.365811 3.308132 3.250694 1.078001 3.761782 2.178666 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0.36431 0.00027 -0.03916 -0.00767 0.62096 -0.27947 0.19010 0.00170 -1.08105 -0.14317 0.00019 0.00024 -0.00122 1.14215 -2.93219 -0.00176 -0.17965 -0.03704 -0.00208 -0.17504 1.10539 -0.63192 -0.63692 -0.00027 1.15815 0.00064 0.05728 0.19008 -0.16825 -0.00157 1.45510 0.61223 -3.57480 0.00004 0.05005 1.33025 -0.02987 -0.02691 0.00003 -0.14219 0.01487 -0.00010 -0.06004 0.08010 -0.00012 0.00020 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00017 0.00841 -0.00003 0.07887 0.00797 0.08715 0.00001 -0.02600 -0.04851 -0.13349 0.00005 -0.18866 0.10600 -0.00005 0.04730 -0.00822 0.00011 0.14060 -0.00982 0.01381 0.00000 0.03944 -0.00001 0.00000 -0.03899 0.00310 0.04568 -0.03885 -0.00002 0.08739 0.00003 0.00493 0.03286 -0.00001 0.10991 0.05413 0.02695 0.00000 0.00002 0.05125 0.11341 0.00004 -0.00006 0.02196 0.00008 0.05902 0.00005 -0.05609 -0.00147 0.12494 0.03446 0.07373 0.00006 -0.01355 0.00538 0.00009 0.02728 -0.00001 -0.00089 0.09921 -0.00029 -0.09392 -0.00421 0.00008 -0.05016 -0.05291 0.23751 0.02474 0.00001 -0.34291 -0.00016 0.01895 -0.19539 0.14353 0.00133 -0.99580 0.14495 -1.09256 -0.00001 0.01294 0.14925 0.00551 0.01119 -0.00001 -0.00858 -0.00414 0.00000 0.00322 0.00616 -0.00021 -0.00320 0.00053 0.00000 0.00045 0.00052 0.00011 0.00155 -0.00330 -0.00001 0.02498 -0.01756 0.03043 -0.00001 -0.01927 0.01300 -0.05920 0.00002 -0.07924 0.07425 -0.00003 0.04026 -0.00141 0.00010 0.13668 -0.01611 0.02265 0.00000 0.01849 -0.00003 0.00001 -0.38379 -0.36300 0.14848 -0.64405 -0.00056 0.50306 0.00019 0.13955 -0.07548 -0.00019 1.31738 0.50425 0.26539 0.00007 0.00025 0.36940 1.92268 0.00064 -0.00102 -0.33696 0.00044 0.36539 0.00001 0.03941 -0.00722 0.61852 0.28698 0.18886 -0.00135 1.08159 -0.14290 -0.00038 0.00043 0.00114 -1.14245 2.93270 0.00035 -0.17925 0.03743 0.00203 -0.12729 -1.11236 -0.62924 0.63921 0.00003 1.15708 0.00067 0.05754 -0.19041 -0.16732 -0.00175 1.45033 -0.61687 3.57693 -0.00005 0.04935 -1.33046 -0.02984 -0.02696 0.00001 0.14222 0.01477 0.00009 -0.05828 -0.08151 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 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 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 1.17426 0.81403 0.72830 0.66762 0.86981 0.86086 0.93258 0.13264 0.06966 0.21505 1.17426 0.81403 0.72830 0.66763 0.86978 0.86087 0.93257 0.13260 0.06963 0.21507 1.17456 0.81387 0.76934 0.30379 0.95442 0.75377 0.83362 -0.10782 0.17955 -0.25011 1.17446 0.81414 0.75725 0.48543 0.80273 0.85262 0.92941 0.19751 0.14424 0.05471 1.17446 0.81414 0.75725 0.48542 0.80273 0.85265 0.92939 0.19753 0.14422 0.05473 1.17446 0.81414 0.75724 0.48542 0.80276 0.85262 0.92939 0.19752 0.14423 0.05468 1.17446 0.81414 0.75725 0.48544 0.80274 0.85264 0.92938 0.19756 0.14419 0.05472 1.17430 0.81425 0.73842 0.62188 0.92729 0.80327 0.93961 0.15336 0.30553 0.33579 0.52157 0.21001 0.52157 0.21002 0.51852 0.22876 0.51854 0.22872 0.51851 0.22879 0.51852 0.22875 0.51612 0.24866 0.51617 0.24854 0.6976 -0.0001 -0.0002 0.6976 -47.1374 -48.2984 -41.9523 0.0005 0.0009 0.0003 -1.3414 -2.5024 3.8438 0.0005 0.0009 0.0003 -2.8326 -0.0020 -0.0045 13.7511 0.0005 0.0004 1.0400 -0.0010 -0.0032 -0.0004 -437.6215 -303.5282 -234.3454 0.0107 0.0030 0.0019 0.0005 -0.0026 -0.0004 -120.6847 -101.4949 -81.4287 0.0018 0.0010 0.0007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:8,4,6,5,7,3,1,2/E:(2,3,4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16CCC3C3C3C3C3C3HHHHHHHH/rB:;s1s2;s1;s1;s2s4;s2s5;s3;s1;s2;s4;s5;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.287852 0.000000 1.552779 1.552780 0.000000 1.555350 2.353092 2.332524 0.000000 1.555334 2.353100 2.332496 2.509111 0.000000 2.353104 1.555342 2.332497 1.362837 2.855384 0.000000 2.353086 1.555340 2.332520 2.855296 1.362838 2.509112 0.000000 2.656120 2.656124 1.347141 3.496471 3.496419 3.496428 3.496461 0.000000 1.098140 3.345240 2.289258 2.270249 2.270244 3.331927 3.331932 2.986693 0.000000 3.345240 1.098140 2.289261 3.331929 3.331930 2.270238 2.270251 2.986701 4.364233 0.000000 2.351425 3.426979 3.331046 1.091880 3.326809 2.212330 3.843110 4.377111 2.682975 4.365084 0.000000 2.351419 3.426985 3.331019 3.326819 1.091881 3.843212 2.212326 4.377050 2.682983 4.365080 3.935851 0.000000 3.426992 2.351420 3.331015 2.212330 3.843214 1.091881 3.326819 4.377054 4.365078 2.682964 2.716539 4.782376 0.000000 3.426971 2.351422 3.331048 3.843106 2.212324 3.326812 1.091881 4.377108 4.365084 2.682989 4.782240 2.716521 3.935853 0.000000 3.623659 2.975545 2.133785 4.282987 4.282942 3.974397 3.974441 1.095345 4.065516 2.893044 5.204332 5.204274 4.691052 4.691126 0.000000 2.975533 3.623660 2.133781 3.974442 3.974381 4.282943 4.282974 1.095346 2.893024 4.065524 4.691117 4.691043 5.204273 5.204324 1.869472 0.000000 3.0881782 2.4150347 2.2172186 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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= 2080 NPrTT= 10632 LenC2= 2063 LenP2D= 8028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.14D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -308.966790985789 -309.018758287888 -0.051967302099 -309.101186811469 -0.082428523581 -309.100781373733 0.000405437736 -309.101886894284 -0.001105520551 -309.102038025666 -0.000151131382 -309.102041803893 -0.000003778227 -309.102217364705 -0.000175560812 -309.102217735696 -0.000000370991 -309.102217664127 0.000000071569 -309.102217762930 -0.000000098803 -309.102217766706 -0.000000003776 -309.102217767214 -0.000000000508 -309.102217767274 -0.000000000060 -309.102217767274 0.000000000000 -309.102217767 15 3.079762383432e+02 -1.406197327482e+03 4.447271278318e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11821931. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.74455820e-01 -4.85986485e-05 -9.31969890e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.001729393 0.000057605 -0.032539743 -0.001811933 0.000027933 0.032509277 -0.001673664 -0.000057677 0.000029993 0.002615273 0.007151634 0.000899651 0.002590297 -0.007171064 0.001049169 0.002630102 0.007183340 -0.000913951 0.002613429 -0.007164784 -0.001023921 -0.007760040 0.000006425 0.000092504 0.001340576 0.000002084 -0.008031322 0.001354690 -0.000001824 0.008037606 0.002652089 0.004955872 -0.008070284 0.002667871 -0.004974244 -0.008090621 0.002639862 0.004944634 0.008062615 0.002656875 -0.004964162 0.008070901 -0.005367323 0.000002179 0.005393689 -0.005418711 0.000002047 -0.005475563 0.032539743 0.007982902 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -309.108482618506 -309.108497766146 -0.000015147640 -309.108496830241 0.000000935905 -309.108498841397 -0.000002011156 -309.108499036929 -0.000000195532 -309.108499040835 -0.000000003905 -309.108499041283 -0.000000000448 -309.108499041281 0.000000000002 -309.108499041294 -0.000000000013 -309.108499041 9 3.074436288119e+02 -1.394748010232e+03 4.393550424112e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11821179. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 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 -9.917429 -9.916950 -9.916932 -9.901828 -9.901796 -9.901323 -9.901322 -9.880658 -0.816343 -0.677138 -0.669479 -0.645340 -0.570759 -0.503665 -0.481626 -0.457579 -0.447013 -0.418171 -0.374969 -0.360620 -0.359160 -0.333143 -0.328399 -0.294879 -0.282597 -0.229106 -0.224607 -0.189448 -0.045141 -0.003465 -0.001259 0.090354 0.114557 0.127756 0.132791 0.135023 0.139254 0.142497 0.148085 0.161502 0.170640 0.202613 0.218465 0.225487 0.253342 0.256133 0.264809 0.274374 0.285477 0.287800 0.301333 0.326113 0.327887 0.357883 0.365285 0.390361 0.392165 0.405248 0.408118 0.450094 0.456069 0.478805 0.492856 0.535217 0.536360 0.561612 0.585302 0.604488 0.629264 0.656481 0.664838 0.680513 0.702670 0.871938 0.887551 0.907695 0.943616 0.973208 1.007734 1.108296 1.148165 1.154480 1.196523 1.200466 1.220046 1.291071 1.314135 1.479100 22.341777 22.457295 22.490222 22.613403 22.630191 22.679446 22.705939 22.705998 15.956368 15.957228 15.958406 15.954259 15.957730 15.957679 15.957694 15.955700 1.342545 1.615215 1.600494 1.486313 1.525931 1.382353 1.135177 1.267617 1.211369 1.044220 1.055169 1.257810 1.297846 1.236354 1.313985 1.315428 1.272444 1.191823 1.270325 1.244329 1.309669 1.469404 1.435094 1.131816 1.159301 1.111005 1.174711 1.184460 1.395685 1.310738 1.183206 1.355040 1.376804 0.900190 1.129817 1.264926 1.268382 1.189700 1.266949 1.057127 1.295855 1.244948 1.511605 1.223306 1.847484 1.520391 1.718793 1.684094 1.848368 1.450715 2.191183 2.746592 1.562477 1.815285 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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 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 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 1.17435 0.81407 0.72625 0.68314 0.85225 0.85002 0.91912 0.13687 0.07171 0.21380 1.17435 0.81407 0.72625 0.68314 0.85224 0.85002 0.91912 0.13685 0.07171 0.21383 1.17465 0.81391 0.76812 0.34940 0.94144 0.74685 0.80785 -0.10679 0.18527 -0.21463 1.17450 0.81418 0.75678 0.49713 0.79351 0.84768 0.92245 0.20252 0.14148 0.05056 1.17450 0.81418 0.75678 0.49713 0.79350 0.84770 0.92244 0.20254 0.14146 0.05056 1.17450 0.81418 0.75678 0.49713 0.79351 0.84769 0.92244 0.20254 0.14148 0.05055 1.17450 0.81418 0.75678 0.49713 0.79351 0.84769 0.92244 0.20255 0.14146 0.05055 1.17433 0.81428 0.73741 0.63823 0.91853 0.80191 0.93123 0.15375 0.31107 0.31444 0.51692 0.22656 0.51692 0.22656 0.51277 0.24259 0.51277 0.24259 0.51277 0.24259 0.51277 0.24259 0.51114 0.26088 0.51114 0.26089 Mulliken charges: 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 H H H H H H H H -0.441575 -0.441574 0.533929 -0.200791 -0.200792 -0.200792 -0.200789 -0.795172 0.256514 0.256515 0.244643 0.244644 0.244644 0.244643 0.227978 0.227976 0.00000 2.30744951e-01 -5.10228418e-06 -1.64968492e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5865 0.0000 0.0000 0.5865 -47.9751 -48.1211 -41.3852 -0.0001 0.0005 0.0004 -2.1480 -2.2940 4.4419 -0.0001 0.0005 0.0004 -5.7853 0.0002 -0.0020 13.6131 0.0025 -0.0001 0.9725 0.0008 -0.0016 -0.0007 -445.9149 -312.9631 -239.5200 0.0031 0.0087 0.0021 0.0020 0.0053 -0.0012 -125.8081 -105.1936 -83.1351 -0.0009 0.0031 0.0011 0 -309.108499 6.398E-9 9.717E-5 -1.5969493,-1.705501,3.3024503,-0.0000426,0.0003481,0.0002811 C01 [X(C8H8)] 0.230745 -0.0000051 -0.0000165 @ 0.000237037 0.000000866 0.000197149 0.000236226 0.000004485 -0.000197283 -0.000189562 -0.000001134 0.000000548 -0.000007690 0.000098078 -0.000110924 0.000007488 -0.000093936 -0.000107741 0.000007029 0.000091790 0.000108114 -0.000005354 -0.000100317 0.000110186 0.000045658 0.000000840 -0.000001031 -0.000067299 -0.000000234 0.000001743 -0.000067518 -0.000001102 -0.000001827 -0.000059728 -0.000153418 -0.000067233 -0.000059322 0.000154272 -0.000067163 -0.000058890 -0.000153753 0.000066932 -0.000060124 0.000153827 0.000067746 0.000020982 -0.000000373 -0.000042180 0.000021067 0.000000110 0.000042965 96.0856 AuxInfo=1/0/N:8,4,6,5,7,3,1,2/E:(2,3,4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16CCC3C3C3C3C3C3HHHHHHHH/rB:;s1s2;s1;s1;s2s4;s2s5;s3;s1;s2;s4;s5;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000142215 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.0856 0 1 AuxInfo=1/0/N:8,4,6,5,7,3,1,2/E:(2,3,4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16CCC3C3C3C3C3C3HHHHHHHH/rB:;s1s2;s1;s1;s2s4;s2s5;s3;s1;s2;s4;s5;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2764.inp" -scrdir="/scratch/" chk=000142215-Freq.chk nprocshared=8 mem=21GB #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 000142215 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 12 12 12 12 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 0 0 0 0 0 0 0 0 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 (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| 0.000237 0.000097 0.003376 0.001320 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.658591e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 338.8408407314 96 224 96 28 28 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:8,4,6,5,7,3,1,2/E:(2,3,4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16CCC3C3C3C3C3C3HHHHHHHH/rB:;s1s2;s1;s1;s2s4;s2s5;s3;s1;s2;s4;s5;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.287852 0.000000 1.552778 1.552780 0.000000 1.555350 2.353092 2.332524 0.000000 1.555334 2.353100 2.332496 2.509111 0.000000 2.353104 1.555342 2.332498 1.362837 2.855384 0.000000 2.353086 1.555340 2.332520 2.855296 1.362838 2.509112 0.000000 2.656120 2.656123 1.347141 3.496471 3.496419 3.496428 3.496460 0.000000 1.098141 3.345240 2.289258 2.270249 2.270244 3.331927 3.331932 2.986693 0.000000 3.345240 1.098140 2.289262 3.331930 3.331931 2.270239 2.270251 2.986700 4.364233 0.000000 2.351425 3.426979 3.331046 1.091880 3.326809 2.212329 3.843109 4.377111 2.682975 4.365084 0.000000 2.351419 3.426985 3.331019 3.326818 1.091881 3.843212 2.212326 4.377050 2.682983 4.365080 3.935851 0.000000 3.426991 2.351420 3.331015 2.212330 3.843215 1.091881 3.326819 4.377054 4.365078 2.682964 2.716539 4.782375 0.000000 3.426971 2.351423 3.331049 3.843107 2.212325 3.326812 1.091882 4.377108 4.365085 2.682989 4.782240 2.716521 3.935853 0.000000 3.623659 2.975545 2.133785 4.282988 4.282942 3.974397 3.974441 1.095345 4.065517 2.893044 5.204332 5.204274 4.691052 4.691126 0.000000 2.975533 3.623659 2.133781 3.974442 3.974381 4.282944 4.282974 1.095346 2.893024 4.065524 4.691117 4.691042 5.204273 5.204325 1.869472 0.000000 C8H8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:8,4,6,5,7,3,1,2/E:(2,3,4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16CCC3C3C3C3C3C3HHHHHHHH/rB:;s1s2;s1;s1;s2s4;s2s5;s3;s1;s2;s4;s5;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; 3.0881784 2.4150347 2.2172186 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= 2080 NPrTT= 10632 LenC2= 2063 LenP2D= 8028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.14D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -308.982567930338 -309.031075403624 -0.048507473287 -309.107513483402 -0.076438079778 -309.106525592573 0.000987890829 -309.108283765684 -0.001758173111 -309.108368641884 -0.000084876200 -309.108372520630 -0.000003878746 -309.108498690315 -0.000126169685 -309.108499024321 -0.000000334006 -309.108498978988 0.000000045333 -309.108499039544 -0.000000060556 -309.108499041095 -0.000000001551 -309.108499041131 -0.000000000036 -309.108499041132 -0.000000000001 -309.108499041126 0.000000000006 -309.108499041 15 3.074436274367e+02 -1.394748013390e+03 4.393550461803e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11821531. IVT= 47734 IEndB= 47734 NGot= 2818572288 MDV= 2807683059 LenX= 2807683059 LenY= 2807673402 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= 4656 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 2818572028 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11817852. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.73D-15 1.96D-09 XBig12= 1.46D+02 7.19D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.73D-15 1.96D-09 XBig12= 5.65D+01 1.92D+00. 48 vectors produced by pass 2 Test12= 3.73D-15 1.96D-09 XBig12= 3.80D-01 1.31D-01. 48 vectors produced by pass 3 Test12= 3.73D-15 1.96D-09 XBig12= 8.25D-05 1.87D-03. 30 vectors produced by pass 4 Test12= 3.73D-15 1.96D-09 XBig12= 1.24D-08 2.42D-05. 3 vectors produced by pass 5 Test12= 3.73D-15 1.96D-09 XBig12= 1.39D-12 1.81D-07. 1 vectors produced by pass 6 Test12= 3.73D-15 1.96D-09 XBig12= 4.37D-16 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 226 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.696 0.000 63.524 0.000 0.001 77.296 141.197 0.000 99.681 -0.002 0.006 169.892 (Enter /mnt/data/applications/G09/g09/l716.exe) PT231.900S 2017-07-17T23:28:56.000+02:00 -9.91743 -9.91695 -9.91693 -9.90183 -9.90180 -9.90132 -9.90132 -9.88066 -0.81634 -0.67714 -0.66948 -0.64534 -0.57076 -0.50366 -0.48163 -0.45758 -0.44701 -0.41817 -0.37497 -0.36062 -0.35916 -0.33314 -0.32840 -0.29488 -0.28260 -0.22911 -0.22461 -0.18945 -0.04514 -0.00346 -0.00126 0.09035 0.11456 0.12776 0.13279 0.13502 0.13925 0.14250 0.14808 0.16150 0.17064 0.20261 0.21846 0.22549 0.25334 0.25613 0.26481 0.27437 0.28548 0.28780 0.30133 0.32611 0.32789 0.35788 0.36529 0.39036 0.39216 0.40525 0.40812 0.45009 0.45607 0.47880 0.49286 0.53522 0.53636 0.56161 0.58530 0.60449 0.62926 0.65648 0.66484 0.68051 0.70267 0.87194 0.88755 0.90769 0.94362 0.97321 1.00773 1.10830 1.14817 1.15448 1.19652 1.20047 1.22005 1.29107 1.31414 1.47910 22.34178 22.45729 22.49022 22.61340 22.63019 22.67945 22.70594 22.70600 1-A. Mulliken charges: 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 H H H H H H H H -0.441575 -0.441574 0.533930 -0.200791 -0.200792 -0.200792 -0.200789 -0.795172 0.256514 0.256515 0.244643 0.244644 0.244644 0.244642 0.227978 0.227976 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 -0.185061 -0.185060 0.533930 0.043852 0.043852 0.043851 0.043853 -0.339218 0.00000 2.30744252e-01 -6.13080546e-06 1.61040980e-05 8.26955809e+01 -5.85460147e-05 6.35237757e+01 3.56868967e-04 1.36644380e-03 7.72961566e+01 -30.4501 -13.0560 -0.0007 0.0001 0.0006 4.9626 176.3419 317.0884 396.8271 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 176.3303 317.0824 396.8271 435.4498 524.6424 618.5341 633.6173 663.9105 713.0470 733.6420 739.1661 793.6635 831.6041 877.0290 900.4211 904.3338 909.9454 922.1434 928.8183 932.8961 933.4338 1049.7133 1101.8578 1153.4745 1181.9508 1182.0622 1194.3119 1217.7555 1246.5946 1291.6710 1418.1901 1546.1342 1587.5868 1707.1067 3097.2300 3105.2114 3109.3282 3171.5717 3173.4739 3199.5588 3204.1128 3208.0464 3.3218 2.3106 2.3699 3.1463 2.6933 3.2191 1.4600 1.4719 3.8230 2.2176 2.1124 2.6529 2.6868 2.3168 1.3441 1.3721 3.4059 1.7256 2.0047 2.3042 1.7664 1.0204 1.4033 3.1447 1.3798 1.3532 1.4227 1.3302 1.5750 1.6943 1.1383 5.2879 6.3611 7.0237 1.0627 1.0896 1.0926 1.0870 1.0877 1.1139 1.1102 1.1117 0.0609 0.1369 0.2199 0.3515 0.4368 0.7256 0.3453 0.3823 1.1452 0.7032 0.6800 0.9846 1.0948 1.0499 0.6421 0.6611 1.6616 0.8645 1.0190 1.1815 0.9068 0.6624 1.0038 2.4652 1.1357 1.1140 1.1956 1.1622 1.4421 1.6655 1.3489 7.4478 9.4463 12.0597 6.0063 6.1899 6.2235 6.4421 6.4541 6.7185 6.7152 6.7409 4.1229 0.1337 4.5389 0.0000 0.7442 14.8941 33.1063 0.0000 28.2793 57.3550 0.0001 8.7388 23.2231 3.6543 0.0000 96.4159 3.4990 0.2771 0.0000 2.3867 5.3018 0.3739 0.5769 2.2349 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